# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_PMOF2a
_database_code_depnum_ccdc_archive 'CCDC 1063390'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
#==============================================================================
# start Validation Reply Form
_vrf_PLAT027_I                   
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............
RESPONSE: Crystals diffracted reasonably weakly, with few reflections observed 
past 1.0 A resolution.  Despite the weak data, the structure of the complex 
can be determined unambiguously.
;
# end Validation Reply Form

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.022 0.000 -0.004 1072 338 ' '
2 -0.014 0.500 0.481 1072 339 ' '
3 0.204 0.296 0.608 8 1 ' '
4 0.296 0.796 0.892 8 1 ' '
5 0.704 0.204 0.108 9 1 ' '
6 0.796 0.704 0.392 8 1 ' '
_platon_squeeze_details          
;
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          SQUEEZE

_cell_length_a                   11.5165(9)
_cell_length_b                   33.108(3)
_cell_length_c                   15.3490(14)
_cell_angle_alpha                90
_cell_angle_beta                 103.074(6)
_cell_angle_gamma                90
_cell_volume                     5700.7(9)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn -1.5491 0.6778 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            4

_chemical_formula_sum            'C55 H35 N O5 Zn'
_chemical_formula_moiety         'C55 H35 N O5 Zn'
_chemical_compound_source        synthesized
_chemical_formula_weight         855.27

_cell_measurement_reflns_used    9824
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      59.17
_cell_measurement_temperature    90

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.09
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_max          0.55

_exptl_crystal_density_diffrn    0.996
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    0.909

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2, (Bruker, 2007)'
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       ω/2θ

_computing_data_collection       'Apex2, (Bruker, 2007)'
_computing_cell_refinement       'Apex2, (Bruker, 2007)'
_computing_data_reduction        'Apex2, (Bruker, 2007)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'

_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_diffrn_ambient_temperature      90
_diffrn_reflns_number            57455
_reflns_number_total             8245
_diffrn_reflns_av_R_equivalents  0.085

_diffrn_reflns_theta_min         2.669
_diffrn_reflns_theta_max         59.849
_diffrn_measured_fraction_theta_max 0.981

_diffrn_reflns_theta_full        57.455
_diffrn_measured_fraction_theta_full 0.997

_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              36
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   2.63
_oxford_diffrn_Wilson_scale      275.19

_atom_sites_solution_primary     Other
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.59
_refine_diff_density_max         0.92

# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         6358
_refine_ls_number_restraints     725
_refine_ls_number_parameters     559
_oxford_refine_ls_R_factor_ref   0.0816
_refine_ls_wR_factor_ref         0.1986
_refine_ls_goodness_of_fit_ref   0.9929
_refine_ls_shift/su_max          0.0004579
_refine_ls_shift/su_mean         0.0000206

# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6358
_refine_ls_R_factor_all          0.0816
_refine_ls_wR_factor_all         0.1986

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5417
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_gt          0.1941

_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² +25.96P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C38 C 0.0776(5) 0.62012(17) -0.1254(5) 0.0422 1.0000 Uani . . . . . .
C39 C 0.1718(5) 0.59277(18) -0.1158(5) 0.0435 1.0000 Uani . . . . . .
C40 C 0.2133(5) 0.57465(16) -0.0346(4) 0.0341 1.0000 Uani . . . . . .
C41 C 0.1647(5) 0.58352(19) 0.0386(4) 0.0448 1.0000 Uani . . . . . .
C42 C 0.0738(5) 0.61209(19) 0.0270(5) 0.0497 1.0000 Uani . . . . . .
C43 C 0.3197(5) 0.54678(18) -0.0188(4) 0.0372 1.0000 Uani . . . . . .
C44 C -0.4539(5) 0.82140(18) -0.1461(4) 0.0374 1.0000 Uani . . . . . .
C45 C -0.5222(5) 0.84828(18) -0.1693(4) 0.0369 1.0000 Uani . . . . . .
C46 C -0.6062(5) 0.87738(18) -0.2160(4) 0.0415 1.0000 Uani . . . . . .
C47 C -0.6252(5) 0.87894(18) -0.3079(4) 0.0432 1.0000 Uani . . . . . .
C48 C -0.7097(5) 0.90431(18) -0.3599(5) 0.0459 1.0000 Uani . . . . . .
C49 C -0.7747(5) 0.92941(17) -0.3182(4) 0.0390 1.0000 Uani . . . . . .
C50 C -0.7569(5) 0.92861(18) -0.2262(5) 0.0480 1.0000 Uani . . . . . .
C51 C -0.6724(5) 0.90235(19) -0.1738(5) 0.0513 1.0000 Uani . . . . . .
C52 C -0.8690(5) 0.95592(18) -0.3733(5) 0.0403 1.0000 Uani . . . . . .
C1 C -0.4354(5) 0.76921(18) 0.0234(4) 0.0371 1.0000 Uani . . . . . .
C2 C -0.4962(5) 0.72892(18) 0.0214(4) 0.0378 1.0000 Uani . . . . . .
C3 C -0.4153(5) 0.69675(17) 0.0374(4) 0.0363 1.0000 Uani . . . . . .
C4 C -0.2881(5) 0.71029(17) 0.0555(4) 0.0384 1.0000 Uani . . . . . .
C5 C -0.2791(5) 0.73399(16) -0.0279(4) 0.0319 1.0000 Uani . . . . . .
C6 C -0.2046(5) 0.72391(16) -0.0852(4) 0.0311 1.0000 Uani . . . . . .
C7 C -0.2117(4) 0.74773(17) -0.1619(4) 0.0307 1.0000 Uani . . . . . .
C8 C -0.1372(5) 0.74255(18) -0.2315(4) 0.0378 1.0000 Uani . . . . . .
C9 C -0.2273(5) 0.73555(17) -0.3190(4) 0.0364 1.0000 Uani . . . . . .
C10 C -0.3120(5) 0.76602(18) -0.3395(4) 0.0392 1.0000 Uani . . . . . .
C11 C -0.2928(5) 0.79953(18) -0.2698(4) 0.0394 1.0000 Uani . . . . . .
C12 C -0.2943(5) 0.77896(16) -0.1810(4) 0.0345 1.0000 Uani . . . . . .
C13 C -0.3680(5) 0.78872(16) -0.1235(4) 0.0334 1.0000 Uani . . . . . .
C14 C -0.3582(5) 0.76543(17) -0.0463(4) 0.0317 1.0000 Uani . . . . . .
C15 C -0.6169(6) 0.7212(2) 0.0050(4) 0.0489 1.0000 Uani . . . . . .
C16 C -0.6555(6) 0.6812(2) 0.0043(4) 0.0556 1.0000 Uani . . . . . .
C17 C -0.5766(7) 0.6495(2) 0.0187(5) 0.0599 1.0000 Uani . . . . . .
C18 C -0.4552(6) 0.6572(2) 0.0361(4) 0.0508 1.0000 Uani . . . . . .
C19 C -0.2308(5) 0.70241(19) -0.3735(4) 0.0451 1.0000 Uani . . . . . .
C20 C -0.3225(6) 0.6998(2) -0.4511(4) 0.0492 1.0000 Uani . . . . . .
C21 C -0.4062(6) 0.7294(2) -0.4705(4) 0.0548 1.0000 Uani . . . . . .
C22 C -0.4019(6) 0.7627(2) -0.4139(4) 0.0493 1.0000 Uani . . . . . .
C23 C -0.3495(5) 0.77259(17) 0.1136(4) 0.0373 1.0000 Uani . . . . . .
C24 C -0.2696(5) 0.74088(17) 0.1306(4) 0.0350 1.0000 Uani . . . . . .
C25 C -0.1833(5) 0.73914(19) 0.2099(4) 0.0425 1.0000 Uani . . . . . .
C26 C -0.1807(6) 0.7699(2) 0.2726(5) 0.0532 1.0000 Uani . . . . . .
C27 C -0.2607(6) 0.8012(2) 0.2561(5) 0.0500 1.0000 Uani . . . . . .
C28 C -0.3463(5) 0.80298(19) 0.1775(4) 0.0407 1.0000 Uani . . . . . .
C29 C -0.1653(5) 0.81521(18) -0.2592(4) 0.0409 1.0000 Uani . . . . . .
C30 C -0.0816(6) 0.78437(19) -0.2391(4) 0.0417 1.0000 Uani . . . . . .
C31 C 0.0381(6) 0.7935(2) -0.2247(4) 0.0498 1.0000 Uani . . . . . .
C32 C 0.0726(6) 0.8337(2) -0.2318(5) 0.0620 1.0000 Uani . . . . . .
C33 C -0.0128(7) 0.8632(2) -0.2516(5) 0.0644 1.0000 Uani . . . . . .
C34 C -0.1310(6) 0.8547(2) -0.2658(4) 0.0509 1.0000 Uani . . . . . .
C35 C -0.1276(5) 0.68916(18) -0.0710(4) 0.0340 1.0000 Uani . . . . . .
C36 C -0.0600(5) 0.66160(19) -0.0644(4) 0.0388 1.0000 Uani . . . . . .
C37 C 0.0295(5) 0.63078(17) -0.0543(4) 0.0378 1.0000 Uani . . . . . .
Zn1 Zn 0.46553(6) 0.48261(2) 0.07945(5) 0.0350 1.0000 Uani . . . . . .
O1 O 0.3389(3) 0.52462(12) 0.0486(3) 0.0403 1.0000 Uani . . . . . .
O2 O 0.3828(3) 0.54811(11) -0.0779(3) 0.0422 1.0000 Uani . . . . . .
O3 O -0.9282(3) 0.97845(12) -0.3328(3) 0.0446 1.0000 Uani . . . . . .
O4 O -0.8825(3) 0.95347(12) -0.4584(3) 0.0468 1.0000 Uani . . . . . .
O101 O 0.3994(3) 0.44435(12) 0.1556(3) 0.0465 1.0000 Uani . . . . . .
C102 C 0.4356(5) 0.40859(19) 0.1672(4) 0.0438 1.0000 Uani . . . . . .
N103 N 0.3926(5) 0.38131(16) 0.2113(4) 0.0535 1.0000 Uani . . . . . .
C104 C 0.2923(7) 0.3913(3) 0.2519(6) 0.0796 1.0000 Uani . . . . . .
C105 C 0.4384(7) 0.3410(2) 0.2258(6) 0.0680 1.0000 Uani . . . . . .
H381 H 0.0457 0.6316 -0.1820 0.0516 1.0000 Uiso R . . . . .
H391 H 0.2066 0.5866 -0.1640 0.0516 1.0000 Uiso R . . . . .
H411 H 0.1937 0.5710 0.0940 0.0533 1.0000 Uiso R . . . . .
H421 H 0.0406 0.6184 0.0753 0.0606 1.0000 Uiso R . . . . .
H471 H -0.5797 0.8615 -0.3355 0.0524 1.0000 Uiso R . . . . .
H481 H -0.7214 0.9047 -0.4227 0.0583 1.0000 Uiso R . . . . .
H501 H -0.8027 0.9460 -0.1985 0.0582 1.0000 Uiso R . . . . .
H511 H -0.6605 0.9014 -0.1105 0.0625 1.0000 Uiso R . . . . .
H11 H -0.4914 0.7921 0.0112 0.0457 1.0000 Uiso R . . . . .
H41 H -0.2325 0.6872 0.0679 0.0473 1.0000 Uiso R . . . . .
H81 H -0.0778 0.7208 -0.2166 0.0482 1.0000 Uiso R . . . . .
H111 H -0.3546 0.8200 -0.2859 0.0502 1.0000 Uiso R . . . . .
H151 H -0.6713 0.7430 -0.0073 0.0621 1.0000 Uiso R . . . . .
H161 H -0.7375 0.6759 -0.0059 0.0665 1.0000 Uiso R . . . . .
H171 H -0.6047 0.6228 0.0167 0.0722 1.0000 Uiso R . . . . .
H181 H -0.4013 0.6358 0.0474 0.0615 1.0000 Uiso R . . . . .
H191 H -0.1735 0.6817 -0.3591 0.0565 1.0000 Uiso R . . . . .
H201 H -0.3260 0.6773 -0.4879 0.0611 1.0000 Uiso R . . . . .
H211 H -0.4674 0.7274 -0.5218 0.0664 1.0000 Uiso R . . . . .
H221 H -0.4611 0.7830 -0.4267 0.0605 1.0000 Uiso R . . . . .
H251 H -0.1296 0.7172 0.2205 0.0536 1.0000 Uiso R . . . . .
H261 H -0.1229 0.7694 0.3275 0.0632 1.0000 Uiso R . . . . .
H271 H -0.2562 0.8218 0.2994 0.0615 1.0000 Uiso R . . . . .
H281 H -0.4023 0.8242 0.1657 0.0492 1.0000 Uiso R . . . . .
H311 H 0.0953 0.7725 -0.2102 0.0610 1.0000 Uiso R . . . . .
H321 H 0.1523 0.8402 -0.2224 0.0770 1.0000 Uiso R . . . . .
H331 H 0.0106 0.8901 -0.2557 0.0803 1.0000 Uiso R . . . . .
H341 H -0.1896 0.8751 -0.2797 0.0633 1.0000 Uiso R . . . . .
H1021 H 0.4984 0.4004 0.1419 0.0528 1.0000 Uiso R . . . . .
H1041 H 0.2299 0.3718 0.2327 0.1232 1.0000 Uiso R . . . . .
H1043 H 0.3201 0.3901 0.3160 0.1231 1.0000 Uiso R . . . . .
H1042 H 0.2641 0.4182 0.2337 0.1229 1.0000 Uiso R . . . . .
H1052 H 0.3745 0.3215 0.2092 0.1041 1.0000 Uiso R . . . . .
H1051 H 0.4755 0.3377 0.2887 0.1040 1.0000 Uiso R . . . . .
H1053 H 0.4973 0.3364 0.1911 0.1043 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.09399(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C38 . C39 . 1.395(8) yes
C38 . C37 . 1.376(9) yes
C38 . H381 . 0.943 no
C39 . C40 . 1.367(9) yes
C39 . H391 . 0.941 no
C40 . C41 . 1.396(8) yes
C40 . C43 . 1.510(8) yes
C41 . C42 . 1.393(8) yes
C41 . H411 . 0.936 no
C42 . C37 . 1.383(9) yes
C42 . H421 . 0.931 no
C43 . O1 . 1.247(7) yes
C43 . O2 . 1.284(7) yes
C44 . C45 . 1.188(8) yes
C44 . C13 . 1.454(8) yes
C45 . C46 . 1.437(9) yes
C46 . C47 . 1.379(9) yes
C46 . C51 . 1.381(9) yes
C47 . C48 . 1.392(8) yes
C47 . H471 . 0.942 no
C48 . C49 . 1.371(9) yes
C48 . H481 . 0.943 no
C49 . C50 . 1.379(9) yes
C49 . C52 . 1.499(9) yes
C50 . C51 . 1.412(9) yes
C50 . H501 . 0.945 no
C51 . H511 . 0.951 no
C52 . Zn1 3_364 2.771(6) yes
C52 . O3 . 1.265(7) yes
C52 . O4 . 1.282(7) yes
C1 . C2 . 1.503(8) yes
C1 . C14 . 1.543(8) yes
C1 . C23 . 1.513(8) yes
C1 . H11 . 0.984 no
C2 . C3 . 1.400(8) yes
C2 . C15 . 1.379(8) yes
C3 . C4 . 1.497(8) yes
C3 . C18 . 1.385(9) yes
C4 . C5 . 1.525(8) yes
C4 . C24 . 1.512(8) yes
C4 . H41 . 0.987 no
C5 . C6 . 1.400(8) yes
C5 . C14 . 1.370(8) yes
C6 . C7 . 1.405(8) yes
C6 . C35 . 1.439(8) yes
C7 . C8 . 1.523(8) yes
C7 . C12 . 1.391(8) yes
C8 . C9 . 1.517(8) yes
C8 . C30 . 1.541(8) yes
C8 . H81 . 0.984 no
C9 . C10 . 1.389(8) yes
C9 . C19 . 1.376(8) yes
C10 . C11 . 1.522(9) yes
C10 . C22 . 1.361(9) yes
C11 . C12 . 1.528(8) yes
C11 . C29 . 1.532(8) yes
C11 . H111 . 0.974 no
C12 . C13 . 1.392(8) yes
C13 . C14 . 1.398(8) yes
C15 . C16 . 1.399(10) yes
C15 . H151 . 0.945 no
C16 . C17 . 1.371(10) yes
C16 . H161 . 0.938 no
C17 . C18 . 1.387(9) yes
C17 . H171 . 0.939 no
C18 . H181 . 0.934 no
C19 . C20 . 1.405(9) yes
C19 . H191 . 0.941 no
C20 . C21 . 1.361(9) yes
C20 . H201 . 0.928 no
C21 . C22 . 1.397(9) yes
C21 . H211 . 0.933 no
C22 . H221 . 0.947 no
C23 . C24 . 1.382(8) yes
C23 . C28 . 1.400(8) yes
C24 . C25 . 1.387(8) yes
C25 . C26 . 1.398(9) yes
C25 . H251 . 0.944 no
C26 . C27 . 1.372(9) yes
C26 . H261 . 0.949 no
C27 . C28 . 1.375(9) yes
C27 . H271 . 0.945 no
C28 . H281 . 0.943 no
C29 . C30 . 1.390(9) yes
C29 . C34 . 1.375(9) yes
C30 . C31 . 1.379(9) yes
C31 . C32 . 1.398(10) yes
C31 . H311 . 0.951 no
C32 . C33 . 1.372(11) yes
C32 . H321 . 0.922 no
C33 . C34 . 1.358(10) yes
C33 . H331 . 0.937 no
C34 . H341 . 0.945 no
C35 . C36 . 1.188(8) yes
C36 . C37 . 1.434(8) yes
Zn1 . Zn1 2_665 2.9634(15) yes
Zn1 . O4 4_444 2.120(4) yes
Zn1 . O3 3_665 2.056(4) yes
Zn1 . O2 2_665 2.026(4) yes
Zn1 . O1 . 1.993(4) yes
Zn1 . O101 . 1.988(4) yes
O101 . C102 . 1.255(7) yes
C102 . N103 . 1.293(8) yes
C102 . H1021 . 0.934 no
N103 . C104 . 1.469(9) yes
N103 . C105 . 1.434(9) yes
C104 . H1041 . 0.961 no
C104 . H1043 . 0.963 no
C104 . H1042 . 0.968 no
C105 . H1052 . 0.968 no
C105 . H1051 . 0.969 no
C105 . H1053 . 0.964 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C39 . C38 . C37 . 121.7(6) yes
C39 . C38 . H381 . 119.5 no
C37 . C38 . H381 . 118.9 no
C38 . C39 . C40 . 119.0(6) yes
C38 . C39 . H391 . 121.2 no
C40 . C39 . H391 . 119.9 no
C39 . C40 . C41 . 121.4(5) yes
C39 . C40 . C43 . 121.2(5) yes
C41 . C40 . C43 . 117.3(5) yes
C40 . C41 . C42 . 117.8(6) yes
C40 . C41 . H411 . 120.8 no
C42 . C41 . H411 . 121.4 no
C41 . C42 . C37 . 122.2(6) yes
C41 . C42 . H421 . 118.8 no
C37 . C42 . H421 . 118.9 no
C40 . C43 . O1 . 118.5(5) yes
C40 . C43 . O2 . 115.7(6) yes
O1 . C43 . O2 . 125.7(5) yes
C45 . C44 . C13 . 176.0(6) yes
C44 . C45 . C46 . 167.9(7) yes
C45 . C46 . C47 . 117.9(6) yes
C45 . C46 . C51 . 123.3(6) yes
C47 . C46 . C51 . 118.7(6) yes
C46 . C47 . C48 . 122.5(6) yes
C46 . C47 . H471 . 117.5 no
C48 . C47 . H471 . 120.0 no
C47 . C48 . C49 . 118.9(7) yes
C47 . C48 . H481 . 120.9 no
C49 . C48 . H481 . 120.2 no
C48 . C49 . C50 . 119.7(6) yes
C48 . C49 . C52 . 119.5(6) yes
C50 . C49 . C52 . 120.7(5) yes
C49 . C50 . C51 . 121.2(6) yes
C49 . C50 . H501 . 118.7 no
C51 . C50 . H501 . 120.1 no
C50 . C51 . C46 . 118.9(7) yes
C50 . C51 . H511 . 121.6 no
C46 . C51 . H511 . 119.4 no
C49 . C52 . Zn1 3_364 160.9(5) yes
C49 . C52 . O3 . 118.0(6) yes
Zn1 3_364 C52 . O3 . 43.9(3) yes
C49 . C52 . O4 . 116.3(6) yes
Zn1 3_364 C52 . O4 . 82.0(3) yes
O3 . C52 . O4 . 125.6(6) yes
C2 . C1 . C14 . 104.6(5) yes
C2 . C1 . C23 . 106.8(5) yes
C14 . C1 . C23 . 106.2(4) yes
C2 . C1 . H11 . 113.3 no
C14 . C1 . H11 . 112.8 no
C23 . C1 . H11 . 112.4 no
C1 . C2 . C3 . 112.5(5) yes
C1 . C2 . C15 . 127.8(6) yes
C3 . C2 . C15 . 119.7(6) yes
C2 . C3 . C4 . 112.9(5) yes
C2 . C3 . C18 . 120.7(5) yes
C4 . C3 . C18 . 126.4(6) yes
C3 . C4 . C5 . 104.3(5) yes
C3 . C4 . C24 . 107.8(5) yes
C5 . C4 . C24 . 105.7(4) yes
C3 . C4 . H41 . 111.6 no
C5 . C4 . H41 . 113.3 no
C24 . C4 . H41 . 113.5 no
C4 . C5 . C6 . 124.9(5) yes
C4 . C5 . C14 . 113.3(5) yes
C6 . C5 . C14 . 121.7(5) yes
C5 . C6 . C7 . 117.7(5) yes
C5 . C6 . C35 . 122.7(5) yes
C7 . C6 . C35 . 119.5(5) yes
C6 . C7 . C8 . 126.1(5) yes
C6 . C7 . C12 . 120.0(5) yes
C8 . C7 . C12 . 113.8(5) yes
C7 . C8 . C9 . 104.9(4) yes
C7 . C8 . C30 . 105.1(5) yes
C9 . C8 . C30 . 106.5(5) yes
C7 . C8 . H81 . 113.1 no
C9 . C8 . H81 . 113.2 no
C30 . C8 . H81 . 113.3 no
C8 . C9 . C10 . 113.2(5) yes
C8 . C9 . C19 . 125.5(5) yes
C10 . C9 . C19 . 121.2(6) yes
C9 . C10 . C11 . 112.8(5) yes
C9 . C10 . C22 . 119.6(6) yes
C11 . C10 . C22 . 127.6(5) yes
C10 . C11 . C12 . 105.8(5) yes
C10 . C11 . C29 . 107.8(5) yes
C12 . C11 . C29 . 105.1(5) yes
C10 . C11 . H111 . 110.4 no
C12 . C11 . H111 . 112.4 no
C29 . C11 . H111 . 114.8 no
C11 . C12 . C7 . 111.9(5) yes
C11 . C12 . C13 . 126.4(5) yes
C7 . C12 . C13 . 121.7(5) yes
C44 . C13 . C12 . 120.1(5) yes
C44 . C13 . C14 . 122.1(5) yes
C12 . C13 . C14 . 117.8(5) yes
C1 . C14 . C13 . 126.5(5) yes
C1 . C14 . C5 . 112.3(5) yes
C13 . C14 . C5 . 121.0(5) yes
C2 . C15 . C16 . 118.8(6) yes
C2 . C15 . H151 . 119.4 no
C16 . C15 . H151 . 121.7 no
C15 . C16 . C17 . 121.7(6) yes
C15 . C16 . H161 . 118.9 no
C17 . C16 . H161 . 119.4 no
C16 . C17 . C18 . 119.5(7) yes
C16 . C17 . H171 . 120.2 no
C18 . C17 . H171 . 120.3 no
C17 . C18 . C3 . 119.6(7) yes
C17 . C18 . H181 . 119.7 no
C3 . C18 . H181 . 120.7 no
C9 . C19 . C20 . 118.6(6) yes
C9 . C19 . H191 . 120.9 no
C20 . C19 . H191 . 120.4 no
C19 . C20 . C21 . 120.0(6) yes
C19 . C20 . H201 . 119.1 no
C21 . C20 . H201 . 120.9 no
C20 . C21 . C22 . 120.6(6) yes
C20 . C21 . H211 . 119.6 no
C22 . C21 . H211 . 119.7 no
C21 . C22 . C10 . 119.9(6) yes
C21 . C22 . H221 . 120.6 no
C10 . C22 . H221 . 119.5 no
C1 . C23 . C24 . 112.7(5) yes
C1 . C23 . C28 . 127.0(5) yes
C24 . C23 . C28 . 120.2(6) yes
C4 . C24 . C23 . 113.1(5) yes
C4 . C24 . C25 . 126.2(5) yes
C23 . C24 . C25 . 120.8(5) yes
C24 . C25 . C26 . 118.3(6) yes
C24 . C25 . H251 . 119.7 no
C26 . C25 . H251 . 122.0 no
C25 . C26 . C27 . 121.0(6) yes
C25 . C26 . H261 . 120.0 no
C27 . C26 . H261 . 119.1 no
C26 . C27 . C28 . 120.8(6) yes
C26 . C27 . H271 . 119.1 no
C28 . C27 . H271 . 120.1 no
C23 . C28 . C27 . 119.0(6) yes
C23 . C28 . H281 . 119.4 no
C27 . C28 . H281 . 121.6 no
C11 . C29 . C30 . 112.0(5) yes
C11 . C29 . C34 . 126.8(6) yes
C30 . C29 . C34 . 121.2(6) yes
C8 . C30 . C29 . 113.4(5) yes
C8 . C30 . C31 . 127.1(6) yes
C29 . C30 . C31 . 119.4(6) yes
C30 . C31 . C32 . 119.2(7) yes
C30 . C31 . H311 . 119.4 no
C32 . C31 . H311 . 121.4 no
C31 . C32 . C33 . 119.5(6) yes
C31 . C32 . H321 . 120.2 no
C33 . C32 . H321 . 120.3 no
C32 . C33 . C34 . 122.0(7) yes
C32 . C33 . H331 . 119.4 no
C34 . C33 . H331 . 118.7 no
C29 . C34 . C33 . 118.7(7) yes
C29 . C34 . H341 . 119.6 no
C33 . C34 . H341 . 121.8 no
C6 . C35 . C36 . 174.9(6) yes
C35 . C36 . C37 . 175.2(6) yes
C36 . C37 . C42 . 121.7(6) yes
C36 . C37 . C38 . 120.4(6) yes
C42 . C37 . C38 . 117.9(5) yes
Zn1 2_665 Zn1 . O4 4_444 66.86(12) yes
Zn1 2_665 Zn1 . O3 3_665 93.71(12) yes
O4 4_444 Zn1 . O3 3_665 160.55(17) yes
Zn1 2_665 Zn1 . O2 2_665 78.05(12) yes
O4 4_444 Zn1 . O2 2_665 88.85(16) yes
O3 3_665 Zn1 . O2 2_665 86.32(15) yes
Zn1 2_665 Zn1 . C52 3_665 68.50(15) yes
O4 4_444 Zn1 . C52 3_665 135.31(17) yes
O3 3_665 Zn1 . C52 3_665 25.25(18) yes
O2 2_665 Zn1 . C52 3_665 80.10(16) yes
Zn1 2_665 Zn1 . O1 . 81.45(12) yes
O4 4_444 Zn1 . O1 . 87.08(16) yes
O3 3_665 Zn1 . O1 . 90.73(15) yes
O2 2_665 Zn1 . O1 . 159.04(17) yes
C52 3_665 Zn1 . O1 . 88.42(16) yes
Zn1 2_665 Zn1 . O101 . 160.23(13) yes
O4 4_444 Zn1 . O101 . 93.95(17) yes
O3 3_665 Zn1 . O101 . 105.35(18) yes
O2 2_665 Zn1 . O101 . 97.65(17) yes
C52 3_665 Zn1 . O101 . 130.26(19) yes
O1 . Zn1 . O101 . 103.14(17) yes
C43 . O1 . Zn1 . 126.2(4) yes
C43 . O2 . Zn1 2_665 128.2(4) yes
Zn1 3_364 O3 . C52 . 110.8(4) yes
Zn1 4_454 O4 . C52 . 142.3(4) yes
Zn1 . O101 . C102 . 121.7(4) yes
O101 . C102 . N103 . 125.4(6) yes
O101 . C102 . H1021 . 118.6 no
N103 . C102 . H1021 . 116.0 no
C102 . N103 . C104 . 119.8(6) yes
C102 . N103 . C105 . 124.1(6) yes
C104 . N103 . C105 . 116.1(6) yes
N103 . C104 . H1041 . 108.9 no
N103 . C104 . H1043 . 108.2 no
H1041 . C104 . H1043 . 109.8 no
N103 . C104 . H1042 . 109.2 no
H1041 . C104 . H1042 . 110.6 no
H1043 . C104 . H1042 . 110.1 no
N103 . C105 . H1052 . 110.3 no
N103 . C105 . H1051 . 108.7 no
H1052 . C105 . H1051 . 109.0 no
N103 . C105 . H1053 . 109.9 no
H1052 . C105 . H1053 . 109.8 no
H1051 . C105 . H1053 . 109.0 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C102 . H1021 . O2 2_665 120.30(17) 0.934 2.521 3.099(9) yes

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
1 5 2 x .
-2 5 1 x .
2 6 0 x .
-2 0 4 x .
0 10 16 x .
-2 13 16 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PMOF2b
_database_code_depnum_ccdc_archive 'CCDC 1063391'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
#==============================================================================
# start Validation Reply Form
_vrf_PLAT027_I                   
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............
RESPONSE: Crystals diffracted reasonably weakly, with few reflections observed 
past 1.0 A resolution.  Despite the weak data, the structure of the complex 
can be determined unambiguously.
;
# end Validation Reply Form

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.001 0.000 -0.017 1422 318 ' '
2 0.476 0.500 0.035 1422 318 ' '
_platon_squeeze_details          
;
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          SQUEEZE

_cell_length_a                   17.128(8)
_cell_length_b                   35.003(16)
_cell_length_c                   11.620(5)
_cell_angle_alpha                90
_cell_angle_beta                 119.498(6)
_cell_angle_gamma                90
_cell_volume                     6063(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m '
_symmetry_space_group_name_Hall  '-C 2y'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z
-x,y,-z
x+1/2,-y+1/2,z
-x+1/2,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            8

_chemical_formula_sum            'C26 H15 O2.50 Zn0.50'
_chemical_formula_moiety         'C26 H15 O2.50 Zn0.50'
_chemical_compound_source        synthesized
_chemical_formula_weight         400.09

_cell_measurement_reflns_used    5059
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.34
_cell_measurement_temperature    90

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.06
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_max          0.23

_exptl_crystal_density_diffrn    0.877
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1648
_exptl_absorpt_coefficient_mu    0.438

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2, (Bruker, 2007)'
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

_computing_data_collection       'Apex2, (Bruker, 2007)'
_computing_cell_refinement       'Apex2, (Bruker, 2007)'
_computing_data_reduction        'Apex2, (Bruker, 2007)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'

_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_diffrn_ambient_temperature      90
_diffrn_reflns_number            15801
_reflns_number_total             5093
_diffrn_reflns_av_R_equivalents  0.076

_diffrn_reflns_theta_min         1.485
_diffrn_reflns_theta_max         24.524
_diffrn_measured_fraction_theta_max 0.986

_diffrn_reflns_theta_full        23.789
_diffrn_measured_fraction_theta_full 0.998

_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              -19
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              40
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   2.97
_oxford_diffrn_Wilson_scale      710.42

_atom_sites_solution_primary     Other
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.99
_refine_diff_density_max         2.10

# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         3024
_refine_ls_number_restraints     2
_refine_ls_number_parameters     266
_oxford_refine_ls_R_factor_ref   0.1135
_refine_ls_wR_factor_ref         0.2537
_refine_ls_goodness_of_fit_ref   0.9876
_refine_ls_shift/su_max          0.0002568
_refine_ls_shift/su_mean         0.0000237

# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        3024
_refine_ls_R_factor_all          0.1135
_refine_ls_wR_factor_all         0.2537

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2205
_refine_ls_R_factor_gt           0.0904
_refine_ls_wR_factor_gt          0.2208

_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 6.32 7.99 2.06 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 1.1167(4) 0.2429(2) -0.2796(7) 0.0370 1.0000 Uani . . . . . .
C2 C 1.0271(5) 0.2379(2) -0.2808(7) 0.0384 1.0000 Uani . . . . . .
C3 C 1.0124(4) 0.2666(2) -0.2122(7) 0.0386 1.0000 Uani . . . . . .
C4 C 1.0882(5) 0.2960(2) -0.1493(7) 0.0407 1.0000 Uani . . . . . .
C5 C 1.1738(4) 0.2729(2) -0.0636(7) 0.0325 1.0000 Uani . . . . . .
C6 C 1.2356(4) 0.2804(2) 0.0696(7) 0.0321 1.0000 Uani . . . . . .
C14 C 1.1887(4) 0.2436(2) -0.1322(6) 0.0298 1.0000 Uani . . . . . .
C15 C 0.9633(5) 0.2087(2) -0.3476(8) 0.0474 1.0000 Uani . . . . . .
C16 C 0.8822(5) 0.2102(3) -0.3392(8) 0.0547 1.0000 Uani . . . . . .
C17 C 0.8694(5) 0.2378(3) -0.2687(8) 0.0519 1.0000 Uani . . . . . .
C18 C 0.9326(5) 0.2661(3) -0.2040(8) 0.0514 1.0000 Uani . . . . . .
C23 C 1.1167(4) 0.2825(2) -0.3310(7) 0.0383 1.0000 Uani . . . . . .
C24 C 1.1018(4) 0.3118(2) -0.2602(7) 0.0400 1.0000 Uani . . . . . .
C25 C 1.1020(5) 0.3497(2) -0.2917(8) 0.0462 1.0000 Uani . . . . . .
C26 C 1.1162(5) 0.3596(3) -0.3964(9) 0.0553 1.0000 Uani . . . . . .
C27 C 1.1297(5) 0.3312(3) -0.4678(8) 0.0490 1.0000 Uani . . . . . .
C28 C 1.1300(4) 0.2927(3) -0.4364(7) 0.0434 1.0000 Uani . . . . . .
C35 C 1.2228(4) 0.3118(2) 0.1385(7) 0.0325 1.0000 Uani . . . . . .
C36 C 1.2113(5) 0.3381(2) 0.1950(8) 0.0392 1.0000 Uani . . . . . .
C37 C 1.1828(6) 0.3686(2) 0.2524(8) 0.0513 1.0000 Uani . . . . . .
C38 C 1.2369(6) 0.3846(2) 0.3782(8) 0.0521 1.0000 Uani . . . . . .
C39 C 1.1997(6) 0.4117(2) 0.4269(9) 0.0525 1.0000 Uani . . . . . .
C40 C 1.1097(6) 0.4225(2) 0.3554(9) 0.0522 1.0000 Uani D . . . . .
C41 C 1.0554(7) 0.4074(3) 0.2289(10) 0.0631 1.0000 Uani . . . . . .
C42 C 1.0917(6) 0.3806(3) 0.1772(10) 0.0644 1.0000 Uani . . . . . .
C43 C 1.0686(8) 0.4495(2) 0.4117(11) 0.0603 1.0000 Uani D . . . . .
Zn1 Zn 0.91393(10) 0.5000 0.37062(14) 0.0521 1.0000 Uani S T . . . .
O2 O 0.9866(5) 0.45975(18) 0.3348(7) 0.0690 1.0000 Uani . . . . . .
O3 O 0.7961(9) 0.500000(10) 0.2017(13) 0.1202 1.0000 Uani S T . . . .
H391 H 1.2362 0.4227 0.5113 0.0636 1.0000 Uiso R . . . . .
H381 H 1.2984 0.3774 0.4293 0.0642 1.0000 Uiso R . . . . .
H11 H 1.1285 0.2226 -0.3284 0.0417 1.0000 Uiso R . . . . .
H41 H 1.0763 0.3161 -0.0999 0.0447 1.0000 Uiso R . . . . .
H151 H 0.9749 0.1891 -0.3940 0.0570 1.0000 Uiso R . . . . .
H161 H 0.8372 0.1919 -0.3837 0.0641 1.0000 Uiso R . . . . .
H171 H 0.8169 0.2375 -0.2632 0.0641 1.0000 Uiso R . . . . .
H181 H 0.9235 0.2853 -0.1537 0.0553 1.0000 Uiso R . . . . .
H251 H 1.0920 0.3692 -0.2424 0.0560 1.0000 Uiso R . . . . .
H261 H 1.1170 0.3855 -0.4182 0.0623 1.0000 Uiso R . . . . .
H271 H 1.1374 0.3379 -0.5399 0.0593 1.0000 Uiso R . . . . .
H281 H 1.1412 0.2736 -0.4838 0.0519 1.0000 Uiso R . . . . .
H421 H 1.0549 0.3704 0.0909 0.0744 1.0000 Uiso R . . . . .
H411 H 0.9941 0.4154 0.1767 0.0723 1.0000 Uiso R . . . . .
H32 H 0.7636 0.4776 0.1979 0.1300 1.0000 Uiso R . . . . .
O1 O 1.1175(5) 0.46001(16) 0.5274(7) 0.0663 1.0000 Uani . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.07084(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.538(10) yes
C1 . C14 . 1.541(9) yes
C1 . C23 . 1.508(11) yes
C1 . H11 . 0.989 no
C2 . C3 . 1.380(11) yes
C2 . C15 . 1.417(11) yes
C3 . C4 . 1.531(11) yes
C3 . C18 . 1.416(11) yes
C4 . C5 . 1.535(10) yes
C4 . C24 . 1.523(11) yes
C4 . H41 . 0.992 no
C5 . C6 . 1.404(10) yes
C5 . C14 . 1.397(10) yes
C6 . C14 4_755 1.408(10) yes
C6 . C35 . 1.440(11) yes
C15 . C16 . 1.441(11) yes
C15 . H151 . 0.953 no
C16 . C17 . 1.354(12) yes
C16 . H161 . 0.939 no
C17 . C18 . 1.384(12) yes
C17 . H171 . 0.931 no
C18 . H181 . 0.952 no
C23 . C24 . 1.416(11) yes
C23 . C28 . 1.399(11) yes
C24 . C25 . 1.376(11) yes
C25 . C26 . 1.396(12) yes
C25 . H251 . 0.960 no
C26 . C27 . 1.386(12) yes
C26 . H261 . 0.943 no
C27 . C28 . 1.394(11) yes
C27 . H271 . 0.940 no
C28 . H281 . 0.946 no
C35 . C36 . 1.202(10) yes
C36 . C37 . 1.464(12) yes
C37 . C38 . 1.406(11) yes
C37 . C42 . 1.426(12) yes
C38 . C39 . 1.407(11) yes
C38 . H381 . 0.954 no
C39 . C40 . 1.395(12) yes
C39 . H391 . 0.947 no
C40 . C41 . 1.399(13) yes
C40 . C43 . 1.508(5) yes
C41 . C42 . 1.412(12) yes
C41 . H411 . 0.960 no
C42 . H421 . 0.953 no
C43 . O2 . 1.291(11) yes
C43 . O1 . 1.239(11) yes
Zn1 . Zn1 2_766 3.000(3) yes
Zn1 . O1 2_766 2.070(6) yes
Zn1 . O1 6_756 2.070(6) yes
Zn1 . O2 5_565 2.054(6) yes
Zn1 . O2 . 2.054(6) yes
Zn1 . O3 . 2.006(13) yes
O3 . H32 5_565 0.950 no
O3 . H32 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C14 . 105.1(6) yes
C2 . C1 . C23 . 107.1(6) yes
C14 . C1 . C23 . 105.6(6) yes
C2 . C1 . H11 . 113.4 no
C14 . C1 . H11 . 111.9 no
C23 . C1 . H11 . 113.1 no
C1 . C2 . C3 . 112.2(6) yes
C1 . C2 . C15 . 125.8(7) yes
C3 . C2 . C15 . 122.0(7) yes
C2 . C3 . C4 . 114.3(6) yes
C2 . C3 . C18 . 119.2(7) yes
C4 . C3 . C18 . 126.6(7) yes
C3 . C4 . C5 . 105.8(6) yes
C3 . C4 . C24 . 106.8(6) yes
C5 . C4 . C24 . 104.2(6) yes
C3 . C4 . H41 . 112.7 no
C5 . C4 . H41 . 113.7 no
C24 . C4 . H41 . 113.0 no
C4 . C5 . C6 . 125.4(6) yes
C4 . C5 . C14 . 113.6(6) yes
C6 . C5 . C14 . 121.0(6) yes
C14 4_755 C6 . C5 . 117.4(6) yes
C14 4_755 C6 . C35 . 121.5(6) yes
C5 . C6 . C35 . 121.1(6) yes
C1 . C14 . C6 4_755 126.4(6) yes
C1 . C14 . C5 . 112.0(6) yes
C6 4_755 C14 . C5 . 121.6(6) yes
C2 . C15 . C16 . 116.5(8) yes
C2 . C15 . H151 . 120.7 no
C16 . C15 . H151 . 122.8 no
C15 . C16 . C17 . 121.1(8) yes
C15 . C16 . H161 . 119.6 no
C17 . C16 . H161 . 119.3 no
C16 . C17 . C18 . 121.5(7) yes
C16 . C17 . H171 . 118.8 no
C18 . C17 . H171 . 119.7 no
C3 . C18 . C17 . 119.7(8) yes
C3 . C18 . H181 . 119.3 no
C17 . C18 . H181 . 121.1 no
C1 . C23 . C24 . 113.7(6) yes
C1 . C23 . C28 . 127.8(7) yes
C24 . C23 . C28 . 118.4(7) yes
C4 . C24 . C23 . 111.9(7) yes
C4 . C24 . C25 . 126.8(7) yes
C23 . C24 . C25 . 121.3(7) yes
C24 . C25 . C26 . 119.7(8) yes
C24 . C25 . H251 . 120.1 no
C26 . C25 . H251 . 120.2 no
C25 . C26 . C27 . 119.7(8) yes
C25 . C26 . H261 . 120.3 no
C27 . C26 . H261 . 120.0 no
C26 . C27 . C28 . 121.1(8) yes
C26 . C27 . H271 . 119.4 no
C28 . C27 . H271 . 119.5 no
C23 . C28 . C27 . 119.7(8) yes
C23 . C28 . H281 . 119.8 no
C27 . C28 . H281 . 120.5 no
C6 . C35 . C36 . 179.4(7) yes
C35 . C36 . C37 . 171.3(7) yes
C36 . C37 . C38 . 124.5(8) yes
C36 . C37 . C42 . 116.4(7) yes
C38 . C37 . C42 . 118.9(8) yes
C37 . C38 . C39 . 119.3(8) yes
C37 . C38 . H381 . 120.2 no
C39 . C38 . H381 . 120.6 no
C38 . C39 . C40 . 121.9(8) yes
C38 . C39 . H391 . 119.4 no
C40 . C39 . H391 . 118.7 no
C39 . C40 . C41 . 119.5(7) yes
C39 . C40 . C43 . 121.7(8) yes
C41 . C40 . C43 . 118.8(8) yes
C40 . C41 . C42 . 119.5(8) yes
C40 . C41 . H411 . 120.5 no
C42 . C41 . H411 . 119.9 no
C37 . C42 . C41 . 120.9(9) yes
C37 . C42 . H421 . 119.4 no
C41 . C42 . H421 . 119.7 no
C40 . C43 . O2 . 117.1(9) yes
C40 . C43 . O1 . 116.5(9) yes
O2 . C43 . O1 . 126.4(7) yes
Zn1 2_766 Zn1 . O1 2_766 80.2(2) yes
Zn1 2_766 Zn1 . O1 6_756 80.2(2) yes
O1 2_766 Zn1 . O1 6_756 85.1(3) yes
Zn1 2_766 Zn1 . O2 5_565 79.0(2) yes
O1 2_766 Zn1 . O2 5_565 90.4(2) yes
O1 6_756 Zn1 . O2 5_565 159.2(3) yes
Zn1 2_766 Zn1 . O2 . 79.0(2) yes
O1 2_766 Zn1 . O2 . 159.2(3) yes
O1 6_756 Zn1 . O2 . 90.4(2) yes
O2 5_565 Zn1 . O2 . 86.6(4) yes
Zn1 2_766 Zn1 . O3 . 177.7(4) yes
O1 2_766 Zn1 . O3 . 98.1(4) yes
O1 6_756 Zn1 . O3 . 98.1(4) yes
O2 5_565 Zn1 . O3 . 102.7(4) yes
O2 . Zn1 . O3 . 102.7(4) yes
C43 . O2 . Zn1 . 127.7(5) yes
H32 5_565 O3 . Zn1 . 109.3 no
H32 5_565 O3 . H32 . 111.2 no
Zn1 . O3 . H32 . 109.3 no
Zn1 2_766 O1 . C43 . 126.5(6) yes

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-3 13 3 x .
1 5 1 x .
-4 6 2 x .
-2 6 2 x .
-1 5 2 x .
-3 9 3 x .
3 3 1 x .
4 0 0 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PMOF3
_database_code_depnum_ccdc_archive 'CCDC 1063392'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
#==============================================================================

# start Validation Reply Form
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals were extremely weakly-diffracting and only diffracted to 
low angle, despite the use of Cu radiation and long exposure times.  Despite 
the weak data, the structure of the complex can be determined unambiguously.
;
_vrf_PLAT023_I                   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..
RESPONSE: Crystals were extremely weakly-diffracting and only diffracted to 
low angle, despite the use of Cu radiation and long exposure times.  Despite 
the weak data, the structure of the complex can be determined unambiguously.
;
_vrf_PLAT027_I                   
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............
RESPONSE: Crystals were extremely weakly-diffracting and only diffracted to 
low angle, despite the use of Cu radiation and long exposure times.  Despite 
the weak data, the structure of the complex can be determined unambiguously.
;
# end Validation Reply Form


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.018 0.000 0.418 2327 331 ' '
2 0.470 0.427 0.046 8 0 ' '
3 0.530 0.573 0.954 8 0 ' '
_platon_squeeze_details          ?


_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          SQUEEZE

_cell_length_a                   17.2471(19)
_cell_length_b                   18.932(3)
_cell_length_c                   21.340(2)
_cell_angle_alpha                88.588(10)
_cell_angle_beta                 73.431(7)
_cell_angle_gamma                66.759(8)
_cell_volume                     6105.9(14)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn -1.5491 0.6778 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

_chemical_formula_sum            'C117 H71 N4 O12 Zn2.50'
_chemical_formula_moiety         'C117 H71 N4 O12 Zn2.50'
_chemical_compound_source        synthesized
_chemical_formula_weight         1888.32

_cell_measurement_reflns_used    4999
_cell_measurement_theta_min      10.37
_cell_measurement_theta_max      50.74
_cell_measurement_temperature    90

_exptl_crystal_description       colourless
_exptl_crystal_colour            block
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.30

_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    1.003

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2, (Bruker, 2007)'
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       ω/2θ

_computing_data_collection       'Apex2, (Bruker, 2007)'
_computing_cell_refinement       'Apex2, (Bruker, 2007)'
_computing_data_reduction        'Apex2, (Bruker, 2007)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'

_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_diffrn_ambient_temperature      90
_diffrn_reflns_number            12477
_reflns_number_total             8955
_diffrn_reflns_av_R_equivalents  0.080

_diffrn_reflns_theta_min         2.171
_diffrn_reflns_theta_max         51.110
_diffrn_measured_fraction_theta_max 0.933

_diffrn_reflns_theta_full        44.466
_diffrn_measured_fraction_theta_full 0.951

_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -16
_reflns_limit_h_max              17
_reflns_limit_k_min              -19
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   4.33
_oxford_diffrn_Wilson_scale      2.45

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.93
_refine_diff_density_max         1.12

# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         11397
_refine_ls_number_restraints     1627
_refine_ls_number_parameters     1222
_oxford_refine_ls_R_factor_ref   0.2095
_refine_ls_wR_factor_ref         0.3903
_refine_ls_goodness_of_fit_ref   0.9888
_refine_ls_shift/su_max          0.0004278
_refine_ls_shift/su_mean         0.0000115

# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        11397
_refine_ls_R_factor_all          0.2095
_refine_ls_wR_factor_all         0.3903

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7346
_refine_ls_R_factor_gt           0.1673
_refine_ls_wR_factor_gt          0.3658

_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 600. 890. 418. 101. 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C101 C 1.7647(10) -1.5171(10) 0.6112(7) 0.0657 1.0000 Uani . U . . . .
C102 C 1.6833(9) -1.5305(8) 0.6084(7) 0.0688 1.0000 Uani D U . . . .
C103 C 1.6070(8) -1.4684(8) 0.6450(7) 0.0672 1.0000 Uani D U . . . .
C104 C 1.6200(11) -1.4118(9) 0.6794(8) 0.0654 1.0000 Uani . U . . . .
C105 C 1.6833(8) -1.4539(7) 0.7206(5) 0.0559 1.0000 Uani D U . . . .
C106 C 1.6653(8) -1.4403(8) 0.7885(5) 0.0576 1.0000 Uani D U . . . .
C107 C 1.7316(8) -1.4840(8) 0.8160(6) 0.0651 1.0000 Uani D U . . . .
C108 C 1.7265(11) -1.4740(11) 0.8871(7) 0.0727 1.0000 Uani . U . . . .
C109 C 1.7420(9) -1.5600(9) 0.9079(7) 0.0748 1.0000 Uani D U . . . .
C110 C 1.8196(9) -1.6183(8) 0.8686(7) 0.0654 1.0000 Uani D U . . . .
C111 C 1.8721(10) -1.5876(11) 0.8162(8) 0.0729 1.0000 Uani . U . . . .
C112 C 1.8100(8) -1.5430(9) 0.7773(6) 0.0657 1.0000 Uani D U . . . .
C113 C 1.8253(8) -1.5595(9) 0.7106(6) 0.0649 1.0000 Uani D U . . . .
C114 C 1.7599(8) -1.5144(8) 0.6826(6) 0.0649 1.0000 Uani D U . . . .
C115 C 1.6806(10) -1.5896(10) 0.5723(8) 0.0865 1.0000 Uani D U . . . .
C116 C 1.5989(9) -1.5901(10) 0.5739(9) 0.0924 1.0000 Uani D U . . . .
C117 C 1.5232(10) -1.5291(9) 0.6122(8) 0.0851 1.0000 Uani D U . . . .
C118 C 1.5251(10) -1.4689(10) 0.6472(8) 0.0777 1.0000 Uani D U . . . .
C119 C 1.6839(10) -1.5772(10) 0.9603(7) 0.0803 1.0000 Uani D U . . . .
C120 C 1.7061(12) -1.6541(9) 0.9729(8) 0.0997 1.0000 Uani D U . . . .
C121 C 1.7825(11) -1.7119(11) 0.9326(7) 0.0944 1.0000 Uani D U . . . .
C122 C 1.8405(12) -1.6955(9) 0.8794(7) 0.0888 1.0000 Uani D U . . . .
C123 C 1.7526(8) -1.4396(8) 0.5912(6) 0.0653 1.0000 Uani D U . . . .
C124 C 1.6747(9) -1.3792(7) 0.6269(7) 0.0645 1.0000 Uani D U . . . .
C125 C 1.6520(11) -1.3004(8) 0.6206(7) 0.0818 1.0000 Uani D U . . . .
C126 C 1.7116(10) -1.2797(10) 0.5724(7) 0.0796 1.0000 Uani D U . . . .
C127 C 1.7890(11) -1.3367(7) 0.5315(7) 0.0770 1.0000 Uani D U . . . .
C128 C 1.8058(10) -1.4142(8) 0.5422(6) 0.0613 1.0000 Uani D U . . . .
C129 C 1.8853(8) -1.5243(9) 0.8514(7) 0.0724 1.0000 Uani D U . . . .
C130 C 1.8075(10) -1.4636(8) 0.8884(8) 0.0769 1.0000 Uani D U . . . .
C131 C 1.8125(10) -1.4013(10) 0.9184(9) 0.0887 1.0000 Uani D U . . . .
C132 C 1.8942(9) -1.4000(11) 0.9148(10) 0.1039 1.0000 Uani D U . . . .
C133 C 1.9715(11) -1.4623(10) 0.8800(10) 0.1009 1.0000 Uani D U . . . .
C134 C 1.9672(9) -1.5225(10) 0.8466(7) 0.0762 1.0000 Uani D U . . . .
C135 C 1.5869(11) -1.3774(9) 0.8221(8) 0.0707 1.0000 Uani . U . . . .
C136 C 1.5146(10) -1.3225(9) 0.8507(8) 0.0689 1.0000 Uani . U . . . .
C137 C 1.4278(10) -1.2651(9) 0.8752(7) 0.0733 1.0000 Uani D U . . . .
C138 C 1.3963(8) -1.2267(9) 0.9383(7) 0.0768 1.0000 Uani D U . . . .
C139 C 1.3073(8) -1.1734(9) 0.9613(7) 0.0774 1.0000 Uani D U . . . .
C140 C 1.2528(8) -1.1609(9) 0.9210(7) 0.0769 1.0000 Uani D U . . . .
C141 C 1.2836(9) -1.2005(9) 0.8581(7) 0.0793 1.0000 Uani D U . . . .
C142 C 1.3720(8) -1.2532(9) 0.8362(8) 0.0777 1.0000 Uani D U . . . .
C143 C 1.1562(8) -1.1075(9) 0.9482(9) 0.0746 1.0000 Uani D U . . . .
C144 C 1.9053(10) -1.6210(9) 0.6711(8) 0.0682 1.0000 Uani . U . . . .
C145 C 1.9693(11) -1.6736(9) 0.6416(8) 0.0670 1.0000 Uani . U . . . .
C146 C 2.0504(8) -1.7324(9) 0.6065(6) 0.0636 1.0000 Uani D U . . . .
C147 C 2.1205(8) -1.7570(9) 0.6331(7) 0.0780 1.0000 Uani D U . . . .
C148 C 2.2044(9) -1.8125(8) 0.5986(7) 0.0758 1.0000 Uani D U . . . .
C149 C 2.2191(7) -1.8491(7) 0.5380(6) 0.0630 1.0000 Uani D U . . . .
C150 C 2.1480(7) -1.8262(8) 0.5121(7) 0.0714 1.0000 Uani D U . . . .
C151 C 2.0660(8) -1.7685(8) 0.5454(7) 0.0712 1.0000 Uani D U . . . .
C152 C 2.3104(7) -1.9056(8) 0.4989(8) 0.0626 1.0000 Uani D U . . . .
N201 N 0.9278(7) -1.0232(6) 0.8715(5) 0.0846 1.0000 Uani D U . . . .
C202 C 0.9290(8) -0.9766(7) 0.8204(5) 0.0934 1.0000 Uani D U . . . .
C203 C 0.8806(7) -0.9682(7) 0.7764(7) 0.1008 1.0000 Uani D U . . . .
C204 C 0.8284(8) -1.0106(4) 0.7854(7) 0.1016 1.0000 Uani D U . . . .
C205 C 0.8258(8) -1.0563(7) 0.8375(6) 0.0986 1.0000 Uani D U . . . .
C206 C 0.8771(7) -1.0662(7) 0.8808(7) 0.0929 1.0000 Uani D U . . . .
N211 N 0.6608(8) -0.9768(5) 0.6673(6) 0.0960 1.0000 Uani D U . . . .
C212 C 0.7470(8) -0.9832(5) 0.6383(8) 0.1035 1.0000 Uani D U . . . .
C213 C 0.8033(11) -0.9946(5) 0.6770(6) 0.1053 1.0000 Uani D U . . . .
C214 C 0.7740(8) -1.0006(5) 0.7436(6) 0.1040 1.0000 Uani D U . . . .
C215 C 0.6860(8) -0.9928(5) 0.7704(8) 0.1041 1.0000 Uani D U . . . .
C216 C 0.6275(11) -0.9826(5) 0.7340(6) 0.1031 1.0000 Uani D U . . . .
O301 O 1.5094(8) -0.1381(8) 0.3236(6) 0.0996 1.0000 Uani D U . . . .
C302 C 1.5137(12) -0.2026(9) 0.3338(8) 0.0970 1.0000 Uani D U . . . .
N303 N 1.5386(9) -0.2594(8) 0.2868(6) 0.0892 1.0000 Uani D U . . . .
C304 C 1.5667(13) -0.2446(11) 0.2179(6) 0.1006 1.0000 Uani D U . . . .
C305 C 1.5369(16) -0.3353(9) 0.3002(11) 0.1218 1.0000 Uani D U . . . .
C1 C 1.2440(11) -0.5261(9) 0.8882(7) 0.0665 1.0000 Uani . U . . . .
C2 C 1.3395(10) -0.5406(7) 0.8845(7) 0.0671 1.0000 Uani D U . . . .
C3 C 1.3593(9) -0.4789(8) 0.8578(8) 0.0697 1.0000 Uani D U . . . .
C4 C 1.2862(11) -0.4173(9) 0.8379(8) 0.0679 1.0000 Uani . U . . . .
C5 C 1.2697(11) -0.4599(9) 0.7884(6) 0.0723 1.0000 Uani D U . . . .
C6 C 1.2682(11) -0.4408(8) 0.7251(6) 0.0693 1.0000 Uani D U . . . .
C7 C 1.2432(9) -0.4841(7) 0.6882(6) 0.0600 1.0000 Uani D U . . . .
C8 C 1.2443(10) -0.4763(9) 0.6159(7) 0.0650 1.0000 Uani . U . . . .
C9 C 1.3078(8) -0.5576(8) 0.5813(6) 0.0605 1.0000 Uani D U . . . .
C10 C 1.2837(9) -0.6166(7) 0.6077(7) 0.0599 1.0000 Uani D U . . . .
C11 C 1.1997(10) -0.5875(9) 0.6658(7) 0.0640 1.0000 Uani . U . . . .
C12 C 1.2195(10) -0.5433(7) 0.7141(5) 0.0587 1.0000 Uani D U . . . .
C13 C 1.2184(8) -0.5612(8) 0.7781(5) 0.0523 1.0000 Uani D U . . . .
C14 C 1.2429(11) -0.5174(8) 0.8151(6) 0.0664 1.0000 Uani D U . . . .
C15 C 1.3958(9) -0.6019(8) 0.9092(8) 0.0740 1.0000 Uani D U . . . .
C16 C 1.4768(10) -0.6002(9) 0.9084(9) 0.0863 1.0000 Uani D U . . . .
C17 C 1.4980(12) -0.5412(9) 0.8775(9) 0.0941 1.0000 Uani D U . . . .
C18 C 1.4433(9) -0.4805(10) 0.8512(10) 0.0954 1.0000 Uani D U . . . .
C19 C 1.3835(8) -0.5759(8) 0.5270(6) 0.0620 1.0000 Uani D U . . . .
C20 C 1.4351(11) -0.6530(7) 0.5025(7) 0.0754 1.0000 Uani D U . . . .
C21 C 1.4100(9) -0.7118(9) 0.5272(7) 0.0752 1.0000 Uani D U . . . .
C22 C 1.3376(9) -0.6930(8) 0.5827(6) 0.0653 1.0000 Uani D U . . . .
C23 C 1.1843(9) -0.4504(8) 0.9241(7) 0.0692 1.0000 Uani D U . . . .
C24 C 1.2045(10) -0.3897(7) 0.8963(8) 0.0730 1.0000 Uani D U . . . .
C25 C 1.1552(10) -0.3146(9) 0.9264(8) 0.0910 1.0000 Uani D U . . . .
C26 C 1.0766(12) -0.2949(11) 0.9778(9) 0.1136 1.0000 Uani D U . . . .
C27 C 1.0573(13) -0.3572(9) 1.0022(9) 0.1034 1.0000 Uani D U . . . .
C28 C 1.1093(9) -0.4349(9) 0.9784(7) 0.0833 1.0000 Uani D U . . . .
C29 C 1.1332(10) -0.5279(9) 0.6407(9) 0.0797 1.0000 Uani D U . . . .
C30 C 1.1559(10) -0.4689(8) 0.6125(8) 0.0712 1.0000 Uani D U . . . .
C31 C 1.1003(9) -0.4074(10) 0.5869(9) 0.0894 1.0000 Uani D U . . . .
C32 C 1.0205(11) -0.4080(11) 0.5845(10) 0.0988 1.0000 Uani D U . . . .
C33 C 1.0008(11) -0.4682(10) 0.6134(9) 0.0936 1.0000 Uani D U . . . .
C34 C 1.0522(9) -0.5291(10) 0.6414(9) 0.0894 1.0000 Uani D U . . . .
C35 C 1.2843(10) -0.3800(9) 0.6984(8) 0.0631 1.0000 Uani . U . . . .
C36 C 1.2991(10) -0.3259(9) 0.6706(8) 0.0650 1.0000 Uani . U . . . .
C37 C 1.3206(10) -0.2687(9) 0.6363(6) 0.0667 1.0000 Uani D U . . . .
C38 C 1.2994(9) -0.2508(8) 0.5784(6) 0.0645 1.0000 Uani D U . . . .
C39 C 1.3186(9) -0.1976(8) 0.5377(7) 0.0668 1.0000 Uani D U . . . .
C40 C 1.3712(9) -0.1651(7) 0.5538(6) 0.0595 1.0000 Uani D U . . . .
C41 C 1.3997(10) -0.1839(8) 0.6088(6) 0.0668 1.0000 Uani D U . . . .
C42 C 1.3728(9) -0.2339(8) 0.6497(7) 0.0662 1.0000 Uani D U . . . .
C43 C 1.4015(9) -0.1127(8) 0.5078(7) 0.0587 1.0000 Uani D U . . . .
C44 C 1.2009(9) -0.6244(9) 0.8034(6) 0.0496 1.0000 Uani . U . . . .
C45 C 1.1845(9) -0.6786(9) 0.8258(8) 0.0636 1.0000 Uani . U . . . .
C46 C 1.1572(9) -0.7353(8) 0.8532(7) 0.0626 1.0000 Uani D U . . . .
C47 C 1.1143(11) -0.7662(9) 0.8216(8) 0.0790 1.0000 Uani D U . . . .
C48 C 1.0897(10) -0.8244(9) 0.8508(7) 0.0713 1.0000 Uani D U . . . .
C49 C 1.0991(10) -0.8494(9) 0.9107(7) 0.0724 1.0000 Uani D U . . . .
C50 C 1.1453(10) -0.8201(9) 0.9393(8) 0.0762 1.0000 Uani D U . . . .
C51 C 1.1773(10) -0.7667(9) 0.9093(7) 0.0709 1.0000 Uani D U . . . .
C52 C 1.0608(10) -0.9049(8) 0.9437(9) 0.0696 1.0000 Uani D U . . . .
Zn1 Zn 1.5000 0.0000 0.5000 0.0617 1.0000 Uani S U . . . .
O104 O 2.3721(6) -1.9203(6) 0.5262(5) 0.0684 1.0000 Uani . U . . . .
O103 O 2.3115(7) -1.9401(7) 0.4496(6) 0.0869 1.0000 Uani . U . . . .
Zn5 Zn 1.41288(13) -0.03597(14) 0.39277(10) 0.0689 1.0000 Uani . U . . . .
O2 O 1.3797(7) -0.1015(7) 0.4541(5) 0.0780 1.0000 Uani . U . . . .
O1 O 1.4515(6) -0.0857(6) 0.5224(5) 0.0656 1.0000 Uani . U . . . .
O4 O 1.0349(7) -0.9355(7) 0.9088(5) 0.0779 1.0000 Uani . U . . . .
Zn69 Zn 0.98277(12) -1.01527(13) 0.94109(10) 0.0614 1.0000 Uani . U . . . .
O101 O 1.1090(7) -1.0956(7) 0.9117(5) 0.0803 1.0000 Uani . U . . . .
O102 O 1.1350(6) -1.0733(7) 1.0005(5) 0.0729 1.0000 Uani . U . . . .
O402 O 1.5099(7) -0.0129(6) 0.4028(4) 0.0758 1.0000 Uani D U . . . .
O3 O 1.0559(9) -0.9089(7) 1.0006(6) 0.0914 1.0000 Uani . U . . . .
O403 O 1.5127(10) 0.0317(9) 0.3033(5) 0.1231 1.0000 Uani D U . . . .
N401 N 1.5445(9) 0.0177(9) 0.3526(5) 0.1041 1.0000 Uani D U . . . .
H1011 H 1.8203 -1.5583 0.5845 0.0758 1.0000 Uiso R . . . . .
H1041 H 1.5642 -1.3706 0.7058 0.0771 1.0000 Uiso R . . . . .
H1081 H 1.6718 -1.4337 0.9144 0.0847 1.0000 Uiso R . . . . .
H1111 H 1.9281 -1.6283 0.7893 0.0822 1.0000 Uiso R . . . . .
H1151 H 1.7329 -1.6283 0.5461 0.0852 1.0000 Uiso R . . . . .
H1161 H 1.5958 -1.6300 0.5514 0.0981 1.0000 Uiso R . . . . .
H1171 H 1.4685 -1.5281 0.6130 0.0990 1.0000 Uiso R . . . . .
H1181 H 1.4726 -1.4292 0.6719 0.0841 1.0000 Uiso R . . . . .
H1191 H 1.6336 -1.5386 0.9872 0.0931 1.0000 Uiso R . . . . .
H1201 H 1.6687 -1.6661 1.0080 0.1210 1.0000 Uiso R . . . . .
H1211 H 1.7935 -1.7630 0.9407 0.1090 1.0000 Uiso R . . . . .
H1221 H 1.8920 -1.7344 0.8529 0.0980 1.0000 Uiso R . . . . .
H1251 H 1.5987 -1.2632 0.6463 0.0931 1.0000 Uiso R . . . . .
H1261 H 1.6994 -1.2280 0.5671 0.0861 1.0000 Uiso R . . . . .
H1271 H 1.8263 -1.3229 0.4980 0.0929 1.0000 Uiso R . . . . .
H1281 H 1.8586 -1.4522 0.5161 0.0763 1.0000 Uiso R . . . . .
H1311 H 1.7600 -1.3624 0.9444 0.0941 1.0000 Uiso R . . . . .
H1321 H 1.8958 -1.3585 0.9362 0.1030 1.0000 Uiso R . . . . .
H1331 H 2.0259 -1.4619 0.8783 0.1040 1.0000 Uiso R . . . . .
H1341 H 2.0186 -1.5613 0.8211 0.0901 1.0000 Uiso R . . . . .
H1381 H 1.4336 -1.2376 0.9651 0.0900 1.0000 Uiso R . . . . .
H1391 H 1.2860 -1.1428 1.0016 0.0870 1.0000 Uiso R . . . . .
H1411 H 1.2472 -1.1900 0.8308 0.0931 1.0000 Uiso R . . . . .
H1421 H 1.3933 -1.2819 0.7955 0.0991 1.0000 Uiso R . . . . .
H1471 H 2.1112 -1.7356 0.6749 0.0849 1.0000 Uiso R . . . . .
H1481 H 2.2519 -1.8249 0.6157 0.0910 1.0000 Uiso R . . . . .
H1501 H 2.1558 -1.8516 0.4723 0.0850 1.0000 Uiso R . . . . .
H1511 H 2.0205 -1.7520 0.5262 0.0901 1.0000 Uiso R . . . . .
H2021 H 0.9643 -0.9489 0.8157 0.1016 1.0000 Uiso R . . . . .
H2031 H 0.8836 -0.9355 0.7430 0.1230 1.0000 Uiso R . . . . .
H2051 H 0.7880 -1.0819 0.8440 0.1181 1.0000 Uiso R . . . . .
H2061 H 0.8766 -1.1001 0.9134 0.1063 1.0000 Uiso R . . . . .
H2121 H 0.7671 -0.9799 0.5929 0.1210 1.0000 Uiso R . . . . .
H2131 H 0.8605 -0.9969 0.6584 0.1272 1.0000 Uiso R . . . . .
H2151 H 0.6656 -0.9953 0.8156 0.1242 1.0000 Uiso R . . . . .
H2161 H 0.5706 -0.9813 0.7517 0.1272 1.0000 Uiso R . . . . .
H3021 H 1.4974 -0.2131 0.3773 0.1102 1.0000 Uiso R . . . . .
H11 H 1.2290 -0.5689 0.9068 0.0761 1.0000 Uiso R . . . . .
H41 H 1.3018 -0.3749 0.8192 0.0813 1.0000 Uiso R . . . . .
H81 H 1.2606 -0.4339 0.5982 0.0720 1.0000 Uiso R . . . . .
H111 H 1.1822 -0.6287 0.6847 0.0701 1.0000 Uiso R . . . . .
H151 H 1.3819 -0.6434 0.9239 0.0899 1.0000 Uiso R . . . . .
H161 H 1.5138 -0.6372 0.9283 0.0981 1.0000 Uiso R . . . . .
H171 H 1.5540 -0.5430 0.8736 0.1100 1.0000 Uiso R . . . . .
H181 H 1.4596 -0.4416 0.8322 0.1082 1.0000 Uiso R . . . . .
H191 H 1.4016 -0.5374 0.5094 0.0690 1.0000 Uiso R . . . . .
H201 H 1.4865 -0.6661 0.4671 0.0861 1.0000 Uiso R . . . . .
H211 H 1.4439 -0.7629 0.5085 0.0851 1.0000 Uiso R . . . . .
H221 H 1.3230 -0.7326 0.6026 0.0780 1.0000 Uiso R . . . . .
H251 H 1.1714 -0.2752 0.9085 0.1122 1.0000 Uiso R . . . . .
H261 H 1.0408 -0.2442 0.9959 0.1280 1.0000 Uiso R . . . . .
H271 H 1.0073 -0.3464 1.0381 0.1001 1.0000 Uiso R . . . . .
H281 H 1.0958 -0.4749 0.9974 0.0920 1.0000 Uiso R . . . . .
H311 H 1.1174 -0.3685 0.5685 0.0989 1.0000 Uiso R . . . . .
H321 H 0.9821 -0.3694 0.5666 0.0970 1.0000 Uiso R . . . . .
H331 H 0.9480 -0.4692 0.6116 0.1031 1.0000 Uiso R . . . . .
H341 H 1.0346 -0.5676 0.6603 0.0862 1.0000 Uiso R . . . . .
H381 H 1.2697 -0.2767 0.5660 0.0843 1.0000 Uiso R . . . . .
H391 H 1.2979 -0.1835 0.5012 0.0900 1.0000 Uiso R . . . . .
H411 H 1.4355 -0.1620 0.6179 0.0753 1.0000 Uiso R . . . . .
H421 H 1.3918 -0.2458 0.6869 0.0782 1.0000 Uiso R . . . . .
H471 H 1.1029 -0.7483 0.7828 0.1028 1.0000 Uiso R . . . . .
H481 H 1.0641 -0.8464 0.8284 0.0911 1.0000 Uiso R . . . . .
H501 H 1.1553 -0.8375 0.9788 0.0951 1.0000 Uiso R . . . . .
H511 H 1.2117 -0.7519 0.9279 0.0909 1.0000 Uiso R . . . . .
H3041 H 1.5850 -0.2905 0.1903 0.1264 1.0000 Uiso R . . . . .
H3042 H 1.6142 -0.2287 0.2099 0.1264 1.0000 Uiso R . . . . .
H3043 H 1.5177 -0.2050 0.2087 0.1264 1.0000 Uiso R . . . . .
H3051 H 1.5586 -0.3681 0.2606 0.1330 1.0000 Uiso R . . . . .
H3052 H 1.5748 -0.3566 0.3267 0.1330 1.0000 Uiso R . . . . .
H3053 H 1.4789 -0.3307 0.3232 0.1330 1.0000 Uiso R . . . . .
O404 O 1.5949(10) 0.0516(10) 0.3584(7) 0.1473 1.0000 Uani D U . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.079(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C101 . C102 . 1.54(2) yes
C101 . C114 . 1.502(19) yes
C101 . C123 . 1.47(2) yes
C101 . H1011 . 0.987 no
C102 . C103 . 1.400(9) yes
C102 . C115 . 1.397(9) yes
C103 . C104 . 1.44(2) yes
C103 . C118 . 1.403(9) yes
C104 . C105 . 1.558(19) yes
C104 . C124 . 1.53(2) yes
C104 . H1041 . 0.985 no
C105 . C106 . 1.401(8) yes
C105 . C114 . 1.399(9) yes
C106 . C107 . 1.395(9) yes
C106 . C135 . 1.41(2) yes
C107 . C108 . 1.51(2) yes
C107 . C112 . 1.405(9) yes
C108 . C109 . 1.61(2) yes
C108 . C130 . 1.49(2) yes
C108 . H1081 . 0.976 no
C109 . C110 . 1.398(9) yes
C109 . C119 . 1.400(9) yes
C110 . C111 . 1.49(2) yes
C110 . C122 . 1.390(9) yes
C111 . C112 . 1.52(2) yes
C111 . C129 . 1.55(2) yes
C111 . H1111 . 0.988 no
C112 . C113 . 1.391(9) yes
C113 . C114 . 1.400(9) yes
C113 . C144 . 1.44(2) yes
C115 . C116 . 1.404(9) yes
C115 . H1151 . 0.934 no
C116 . C117 . 1.398(9) yes
C116 . H1161 . 0.932 no
C117 . C118 . 1.393(9) yes
C117 . H1171 . 0.933 no
C118 . H1181 . 0.934 no
C119 . C120 . 1.392(9) yes
C119 . H1191 . 0.924 no
C120 . C121 . 1.391(9) yes
C120 . H1201 . 0.929 no
C121 . C122 . 1.401(9) yes
C121 . H1211 . 0.930 no
C122 . H1221 . 0.933 no
C123 . C124 . 1.393(9) yes
C123 . C128 . 1.394(9) yes
C124 . C125 . 1.397(9) yes
C125 . C126 . 1.400(9) yes
C125 . H1251 . 0.929 no
C126 . C127 . 1.397(9) yes
C126 . H1261 . 0.929 no
C127 . C128 . 1.404(9) yes
C127 . H1271 . 0.925 no
C128 . H1281 . 0.933 no
C129 . C130 . 1.403(9) yes
C129 . C134 . 1.402(9) yes
C130 . C131 . 1.399(9) yes
C131 . C132 . 1.399(9) yes
C131 . H1311 . 0.936 no
C132 . C133 . 1.399(9) yes
C132 . H1321 . 0.933 no
C133 . C134 . 1.395(9) yes
C133 . H1331 . 0.932 no
C134 . H1341 . 0.924 no
C135 . C136 . 1.26(2) yes
C136 . C137 . 1.41(2) yes
C137 . C138 . 1.400(9) yes
C137 . C142 . 1.395(9) yes
C138 . C139 . 1.410(9) yes
C138 . H1381 . 0.939 no
C139 . C140 . 1.398(9) yes
C139 . H1391 . 0.942 no
C140 . C141 . 1.406(9) yes
C140 . C143 . 1.511(5) yes
C141 . C142 . 1.397(9) yes
C141 . H1411 . 0.937 no
C142 . H1421 . 0.931 no
C143 . O101 . 1.236(18) yes
C143 . O102 . 1.189(18) yes
C144 . C145 . 1.173(19) yes
C145 . C146 . 1.40(2) yes
C146 . C147 . 1.393(9) yes
C146 . C151 . 1.392(9) yes
C147 . C148 . 1.403(9) yes
C147 . H1471 . 0.933 no
C148 . C149 . 1.392(9) yes
C148 . H1481 . 0.934 no
C149 . C150 . 1.396(9) yes
C149 . C152 . 1.512(5) yes
C150 . C151 . 1.395(9) yes
C150 . H1501 . 0.934 no
C151 . H1511 . 0.929 no
C152 . O104 . 1.288(17) yes
C152 . O103 . 1.242(18) yes
N201 . C202 . 1.386(9) yes
N201 . C206 . 1.386(9) yes
N201 . Zn69 . 2.013(13) yes
C202 . C203 . 1.392(9) yes
C202 . H2021 . 0.934 no
C203 . C204 . 1.397(9) yes
C203 . H2031 . 0.937 no
C204 . C205 . 1.393(9) yes
C204 . C214 . 1.43(2) yes
C205 . C206 . 1.414(9) yes
C205 . H2051 . 0.935 no
C206 . H2061 . 0.936 no
N211 . Zn5 2_746 1.996(13) yes
N211 . C212 . 1.394(9) yes
N211 . C216 . 1.394(9) yes
C212 . C213 . 1.396(9) yes
C212 . H2121 . 0.940 no
C213 . C214 . 1.385(9) yes
C213 . H2131 . 0.936 no
C214 . C215 . 1.408(9) yes
C215 . C216 . 1.394(9) yes
C215 . H2151 . 0.936 no
C216 . H2161 . 0.938 no
O301 . C302 . 1.213(9) yes
O301 . Zn5 . 2.211(13) yes
C302 . N303 . 1.337(9) yes
C302 . H3021 . 0.932 no
N303 . C304 . 1.469(5) yes
N303 . C305 . 1.467(5) yes
C304 . H3041 . 0.950 no
C304 . H3042 . 0.950 no
C304 . H3043 . 0.950 no
C305 . H3051 . 0.950 no
C305 . H3052 . 0.950 no
C305 . H3053 . 0.950 no
C1 . C2 . 1.54(2) yes
C1 . C14 . 1.57(2) yes
C1 . C23 . 1.46(2) yes
C1 . H11 . 0.986 no
C2 . C3 . 1.405(9) yes
C2 . C15 . 1.394(9) yes
C3 . C4 . 1.50(2) yes
C3 . C18 . 1.402(9) yes
C4 . C5 . 1.50(2) yes
C4 . C24 . 1.50(2) yes
C4 . H41 . 0.984 no
C5 . C6 . 1.394(9) yes
C5 . C14 . 1.393(9) yes
C6 . C7 . 1.407(9) yes
C6 . C35 . 1.36(2) yes
C7 . C8 . 1.54(2) yes
C7 . C12 . 1.391(9) yes
C8 . C9 . 1.54(2) yes
C8 . C30 . 1.50(2) yes
C8 . H81 . 0.983 no
C9 . C10 . 1.393(9) yes
C9 . C19 . 1.403(9) yes
C10 . C11 . 1.52(2) yes
C10 . C22 . 1.391(9) yes
C11 . C12 . 1.533(19) yes
C11 . C29 . 1.48(2) yes
C11 . H111 . 0.981 no
C12 . C13 . 1.395(8) yes
C13 . C14 . 1.410(9) yes
C13 . C44 . 1.407(18) yes
C15 . C16 . 1.406(9) yes
C15 . H151 . 0.932 no
C16 . C17 . 1.402(9) yes
C16 . H161 . 0.929 no
C17 . C18 . 1.392(9) yes
C17 . H171 . 0.932 no
C18 . H181 . 0.933 no
C19 . C20 . 1.394(9) yes
C19 . H191 . 0.932 no
C20 . C21 . 1.388(9) yes
C20 . H201 . 0.934 no
C21 . C22 . 1.384(9) yes
C21 . H211 . 0.936 no
C22 . H221 . 0.937 no
C23 . C24 . 1.399(9) yes
C23 . C28 . 1.401(9) yes
C24 . C25 . 1.392(9) yes
C25 . C26 . 1.399(9) yes
C25 . H251 . 0.932 no
C26 . C27 . 1.396(9) yes
C26 . H261 . 0.932 no
C27 . C28 . 1.401(9) yes
C27 . H271 . 0.929 no
C28 . H281 . 0.929 no
C29 . C30 . 1.393(9) yes
C29 . C34 . 1.403(9) yes
C30 . C31 . 1.400(9) yes
C31 . C32 . 1.398(9) yes
C31 . H311 . 0.934 no
C32 . C33 . 1.395(9) yes
C32 . H321 . 0.931 no
C33 . C34 . 1.390(9) yes
C33 . H331 . 0.930 no
C34 . H341 . 0.936 no
C35 . C36 . 1.248(19) yes
C36 . C37 . 1.40(2) yes
C37 . C38 . 1.384(9) yes
C37 . C42 . 1.396(9) yes
C38 . C39 . 1.390(9) yes
C38 . H381 . 0.924 no
C39 . C40 . 1.397(9) yes
C39 . H391 . 0.938 no
C40 . C41 . 1.385(9) yes
C40 . C43 . 1.513(5) yes
C41 . C42 . 1.396(9) yes
C41 . H411 . 0.930 no
C42 . H421 . 0.933 no
C43 . O2 . 1.292(17) yes
C43 . O1 . 1.269(16) yes
C44 . C45 . 1.219(19) yes
C45 . C46 . 1.39(2) yes
C46 . C47 . 1.409(9) yes
C46 . C51 . 1.395(9) yes
C47 . C48 . 1.403(9) yes
C47 . H471 . 0.930 no
C48 . C49 . 1.382(9) yes
C48 . H481 . 0.934 no
C49 . C50 . 1.398(9) yes
C49 . C52 . 1.511(5) yes
C50 . C51 . 1.394(9) yes
C50 . H501 . 0.936 no
C51 . H511 . 0.927 no
C52 . O4 . 1.227(18) yes
C52 . O3 . 1.197(19) yes
Zn1 . Zn5 2_856 3.287(2) yes
Zn1 . O1 2_856 2.089(10) yes
Zn1 . O402 2_856 2.045(9) yes
Zn1 . O104 1_475 2.041(10) yes
Zn1 . O104 2_936 2.041(10) yes
Zn1 . Zn5 . 3.287(2) yes
Zn1 . O1 . 2.089(10) yes
Zn1 . O402 . 2.045(9) yes
O103 . Zn5 1_635 2.054(12) yes
Zn5 . O2 . 1.906(11) yes
Zn5 . O402 . 1.955(9) yes
Zn5 . N401 . 2.755(9) yes
O4 . Zn69 . 2.057(11) yes
Zn69 . O102 2_737 2.112(11) yes
Zn69 . Zn69 2_737 2.864(4) yes
Zn69 . O3 2_737 2.062(11) yes
Zn69 . O101 . 2.025(11) yes
O402 . N401 . 1.311(8) yes
O403 . N401 . 1.294(8) yes
N401 . O404 . 1.299(8) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C102 . C101 . C114 . 105.7(12) yes
C102 . C101 . C123 . 107.2(12) yes
C114 . C101 . C123 . 106.8(13) yes
C102 . C101 . H1011 . 111.7 no
C114 . C101 . H1011 . 111.4 no
C123 . C101 . H1011 . 113.5 no
C101 . C102 . C103 . 108.6(12) yes
C101 . C102 . C115 . 128.4(13) yes
C103 . C102 . C115 . 122.8(15) yes
C102 . C103 . C104 . 116.6(12) yes
C102 . C103 . C118 . 117.5(14) yes
C104 . C103 . C118 . 125.9(13) yes
C103 . C104 . C105 . 108.8(13) yes
C103 . C104 . C124 . 106.1(13) yes
C105 . C104 . C124 . 103.5(12) yes
C103 . C104 . H1041 . 113.2 no
C105 . C104 . H1041 . 113.0 no
C124 . C104 . H1041 . 111.7 no
C104 . C105 . C106 . 126.2(11) yes
C104 . C105 . C114 . 111.6(11) yes
C106 . C105 . C114 . 121.9(12) yes
C105 . C106 . C107 . 117.3(12) yes
C105 . C106 . C135 . 117.3(12) yes
C107 . C106 . C135 . 124.9(12) yes
C106 . C107 . C108 . 124.8(11) yes
C106 . C107 . C112 . 120.6(12) yes
C108 . C107 . C112 . 114.6(11) yes
C107 . C108 . C109 . 101.0(13) yes
C107 . C108 . C130 . 107.2(12) yes
C109 . C108 . C130 . 105.2(13) yes
C107 . C108 . H1081 . 115.0 no
C109 . C108 . H1081 . 113.9 no
C130 . C108 . H1081 . 113.4 no
C108 . C109 . C110 . 114.5(11) yes
C108 . C109 . C119 . 124.5(13) yes
C110 . C109 . C119 . 121.1(15) yes
C109 . C110 . C111 . 112.4(13) yes
C109 . C110 . C122 . 121.0(15) yes
C111 . C110 . C122 . 126.6(13) yes
C110 . C111 . C112 . 105.3(12) yes
C110 . C111 . C129 . 106.2(12) yes
C112 . C111 . C129 . 104.2(14) yes
C110 . C111 . H1111 . 112.9 no
C112 . C111 . H1111 . 114.0 no
C129 . C111 . H1111 . 113.4 no
C111 . C112 . C107 . 113.3(11) yes
C111 . C112 . C113 . 124.7(12) yes
C107 . C112 . C113 . 121.9(13) yes
C112 . C113 . C114 . 117.6(12) yes
C112 . C113 . C144 . 121.9(12) yes
C114 . C113 . C144 . 120.5(12) yes
C101 . C114 . C113 . 127.2(11) yes
C101 . C114 . C105 . 112.1(11) yes
C113 . C114 . C105 . 120.4(12) yes
C102 . C115 . C116 . 120.0(15) yes
C102 . C115 . H1151 . 120.5 no
C116 . C115 . H1151 . 119.5 no
C115 . C116 . C117 . 116.6(16) yes
C115 . C116 . H1161 . 121.3 no
C117 . C116 . H1161 . 122.2 no
C116 . C117 . C118 . 123.9(16) yes
C116 . C117 . H1171 . 117.5 no
C118 . C117 . H1171 . 118.5 no
C103 . C118 . C117 . 119.2(15) yes
C103 . C118 . H1181 . 120.2 no
C117 . C118 . H1181 . 120.7 no
C109 . C119 . C120 . 118.2(16) yes
C109 . C119 . H1191 . 121.2 no
C120 . C119 . H1191 . 120.5 no
C119 . C120 . C121 . 120.2(17) yes
C119 . C120 . H1201 . 119.0 no
C121 . C120 . H1201 . 120.7 no
C120 . C121 . C122 . 122.0(18) yes
C120 . C121 . H1211 . 118.1 no
C122 . C121 . H1211 . 119.9 no
C121 . C122 . C110 . 117.4(16) yes
C121 . C122 . H1221 . 121.7 no
C110 . C122 . H1221 . 120.9 no
C101 . C123 . C124 . 115.9(11) yes
C101 . C123 . C128 . 131.7(13) yes
C124 . C123 . C128 . 112.4(13) yes
C104 . C124 . C123 . 109.2(11) yes
C104 . C124 . C125 . 124.3(13) yes
C123 . C124 . C125 . 126.3(14) yes
C124 . C125 . C126 . 117.4(15) yes
C124 . C125 . H1251 . 121.5 no
C126 . C125 . H1251 . 121.1 no
C125 . C126 . C127 . 120.3(15) yes
C125 . C126 . H1261 . 120.1 no
C127 . C126 . H1261 . 119.6 no
C126 . C127 . C128 . 117.8(15) yes
C126 . C127 . H1271 . 120.0 no
C128 . C127 . H1271 . 122.2 no
C127 . C128 . C123 . 125.6(14) yes
C127 . C128 . H1281 . 118.0 no
C123 . C128 . H1281 . 116.3 no
C111 . C129 . C130 . 115.7(12) yes
C111 . C129 . C134 . 125.2(13) yes
C130 . C129 . C134 . 119.1(15) yes
C108 . C130 . C129 . 112.0(13) yes
C108 . C130 . C131 . 128.0(13) yes
C129 . C130 . C131 . 119.9(15) yes
C130 . C131 . C132 . 121.0(17) yes
C130 . C131 . H1311 . 118.6 no
C132 . C131 . H1311 . 120.1 no
C131 . C132 . C133 . 118.7(18) yes
C131 . C132 . H1321 . 119.5 no
C133 . C132 . H1321 . 121.8 no
C132 . C133 . C134 . 120.6(17) yes
C132 . C133 . H1331 . 118.6 no
C134 . C133 . H1331 . 120.7 no
C129 . C134 . C133 . 120.5(16) yes
C129 . C134 . H1341 . 119.5 no
C133 . C134 . H1341 . 120.0 no
C106 . C135 . C136 . 177.1(17) yes
C135 . C136 . C137 . 170.2(18) yes
C136 . C137 . C138 . 121.6(13) yes
C136 . C137 . C142 . 117.1(13) yes
C138 . C137 . C142 . 121.1(15) yes
C137 . C138 . C139 . 118.7(15) yes
C137 . C138 . H1381 . 120.2 no
C139 . C138 . H1381 . 121.1 no
C138 . C139 . C140 . 119.4(14) yes
C138 . C139 . H1391 . 120.5 no
C140 . C139 . H1391 . 119.8 no
C139 . C140 . C141 . 122.1(13) yes
C139 . C140 . C143 . 118.6(12) yes
C141 . C140 . C143 . 119.2(12) yes
C140 . C141 . C142 . 117.6(14) yes
C140 . C141 . H1411 . 121.2 no
C142 . C141 . H1411 . 121.0 no
C141 . C142 . C137 . 121.0(15) yes
C141 . C142 . H1421 . 119.3 no
C137 . C142 . H1421 . 119.6 no
C140 . C143 . O101 . 118.1(14) yes
C140 . C143 . O102 . 115.9(14) yes
O101 . C143 . O102 . 125.3(13) yes
C113 . C144 . C145 . 176.3(16) yes
C144 . C145 . C146 . 174.7(17) yes
C145 . C146 . C147 . 119.3(13) yes
C145 . C146 . C151 . 123.9(13) yes
C147 . C146 . C151 . 116.8(14) yes
C146 . C147 . C148 . 121.7(15) yes
C146 . C147 . H1471 . 118.7 no
C148 . C147 . H1471 . 119.6 no
C147 . C148 . C149 . 121.0(14) yes
C147 . C148 . H1481 . 120.4 no
C149 . C148 . H1481 . 118.6 no
C148 . C149 . C150 . 117.3(12) yes
C148 . C149 . C152 . 121.2(12) yes
C150 . C149 . C152 . 121.3(12) yes
C149 . C150 . C151 . 121.3(13) yes
C149 . C150 . H1501 . 118.6 no
C151 . C150 . H1501 . 120.0 no
C150 . C151 . C146 . 121.8(14) yes
C150 . C151 . H1511 . 120.1 no
C146 . C151 . H1511 . 118.2 no
C149 . C152 . O104 . 116.3(13) yes
C149 . C152 . O103 . 113.7(13) yes
O104 . C152 . O103 . 128.8(11) yes
C202 . N201 . C206 . 120.1(14) yes
C202 . N201 . Zn69 . 119.9(10) yes
C206 . N201 . Zn69 . 119.1(10) yes
N201 . C202 . C203 . 124.3(16) yes
N201 . C202 . H2021 . 117.4 no
C203 . C202 . H2021 . 118.3 no
C202 . C203 . C204 . 116.4(16) yes
C202 . C203 . H2031 . 120.5 no
C204 . C203 . H2031 . 123.1 no
C203 . C204 . C205 . 119.4(17) yes
C203 . C204 . C214 . 118.4(12) yes
C205 . C204 . C214 . 122.1(12) yes
C204 . C205 . C206 . 123.8(17) yes
C204 . C205 . H2051 . 117.9 no
C206 . C205 . H2051 . 118.3 no
C205 . C206 . N201 . 115.9(15) yes
C205 . C206 . H2061 . 121.3 no
N201 . C206 . H2061 . 122.8 no
Zn5 2_746 N211 . C212 . 116.5(10) yes
Zn5 2_746 N211 . C216 . 120.6(10) yes
C212 . N211 . C216 . 122.8(14) yes
N211 . C212 . C213 . 119.7(16) yes
N211 . C212 . H2121 . 120.1 no
C213 . C212 . H2121 . 120.2 no
C212 . C213 . C214 . 120.1(17) yes
C212 . C213 . H2131 . 120.6 no
C214 . C213 . H2131 . 119.3 no
C204 . C214 . C213 . 122.2(12) yes
C204 . C214 . C215 . 120.0(12) yes
C213 . C214 . C215 . 117.7(17) yes
C214 . C215 . C216 . 124.5(17) yes
C214 . C215 . H2151 . 117.8 no
C216 . C215 . H2151 . 117.8 no
C215 . C216 . N211 . 115.1(15) yes
C215 . C216 . H2161 . 123.8 no
N211 . C216 . H2161 . 121.1 no
C302 . O301 . Zn5 . 121.8(11) yes
O301 . C302 . N303 . 124.5(17) yes
O301 . C302 . H3021 . 117.8 no
N303 . C302 . H3021 . 117.7 no
C302 . N303 . C304 . 118.5(15) yes
C302 . N303 . C305 . 123.6(15) yes
C304 . N303 . C305 . 117.9(15) yes
N303 . C304 . H3041 . 109.1 no
N303 . C304 . H3042 . 111.0 no
H3041 . C304 . H3042 . 109.5 no
N303 . C304 . H3043 . 108.2 no
H3041 . C304 . H3043 . 109.5 no
H3042 . C304 . H3043 . 109.5 no
N303 . C305 . H3051 . 110.9 no
N303 . C305 . H3052 . 105.9 no
H3051 . C305 . H3052 . 109.5 no
N303 . C305 . H3053 . 111.5 no
H3051 . C305 . H3053 . 109.5 no
H3052 . C305 . H3053 . 109.5 no
C2 . C1 . C14 . 103.6(12) yes
C2 . C1 . C23 . 108.9(13) yes
C14 . C1 . C23 . 105.5(13) yes
C2 . C1 . H11 . 111.0 no
C14 . C1 . H11 . 113.4 no
C23 . C1 . H11 . 113.8 no
C1 . C2 . C3 . 110.0(12) yes
C1 . C2 . C15 . 125.4(13) yes
C3 . C2 . C15 . 124.4(15) yes
C2 . C3 . C4 . 114.7(12) yes
C2 . C3 . C18 . 118.9(14) yes
C4 . C3 . C18 . 126.4(12) yes
C3 . C4 . C5 . 103.7(13) yes
C3 . C4 . C24 . 108.1(13) yes
C5 . C4 . C24 . 107.1(13) yes
C3 . C4 . H41 . 113.2 no
C5 . C4 . H41 . 111.4 no
C24 . C4 . H41 . 112.7 no
C4 . C5 . C6 . 126.7(12) yes
C4 . C5 . C14 . 112.1(11) yes
C6 . C5 . C14 . 120.7(13) yes
C5 . C6 . C7 . 117.9(13) yes
C5 . C6 . C35 . 123.9(13) yes
C7 . C6 . C35 . 118.0(12) yes
C6 . C7 . C8 . 125.8(11) yes
C6 . C7 . C12 . 121.3(13) yes
C8 . C7 . C12 . 112.8(11) yes
C7 . C8 . C9 . 103.5(11) yes
C7 . C8 . C30 . 107.2(11) yes
C9 . C8 . C30 . 103.6(13) yes
C7 . C8 . H81 . 112.2 no
C9 . C8 . H81 . 115.3 no
C30 . C8 . H81 . 114.0 no
C8 . C9 . C10 . 114.2(11) yes
C8 . C9 . C19 . 126.6(11) yes
C10 . C9 . C19 . 119.2(13) yes
C9 . C10 . C11 . 113.0(11) yes
C9 . C10 . C22 . 119.8(13) yes
C11 . C10 . C22 . 127.1(12) yes
C10 . C11 . C12 . 104.3(11) yes
C10 . C11 . C29 . 104.6(12) yes
C12 . C11 . C29 . 105.3(13) yes
C10 . C11 . H111 . 113.5 no
C12 . C11 . H111 . 113.8 no
C29 . C11 . H111 . 114.3 no
C11 . C12 . C7 . 114.3(11) yes
C11 . C12 . C13 . 124.6(11) yes
C7 . C12 . C13 . 121.1(12) yes
C12 . C13 . C14 . 117.5(12) yes
C12 . C13 . C44 . 121.7(11) yes
C14 . C13 . C44 . 120.5(10) yes
C1 . C14 . C13 . 126.1(11) yes
C1 . C14 . C5 . 112.5(11) yes
C13 . C14 . C5 . 121.4(13) yes
C2 . C15 . C16 . 117.0(15) yes
C2 . C15 . H151 . 121.9 no
C16 . C15 . H151 . 121.0 no
C15 . C16 . C17 . 117.6(16) yes
C15 . C16 . H161 . 119.8 no
C17 . C16 . H161 . 122.6 no
C16 . C17 . C18 . 125.8(17) yes
C16 . C17 . H171 . 117.2 no
C18 . C17 . H171 . 117.0 no
C3 . C18 . C17 . 115.9(16) yes
C3 . C18 . H181 . 121.3 no
C17 . C18 . H181 . 122.7 no
C9 . C19 . C20 . 119.2(14) yes
C9 . C19 . H191 . 120.5 no
C20 . C19 . H191 . 120.1 no
C19 . C20 . C21 . 121.7(15) yes
C19 . C20 . H201 . 120.2 no
C21 . C20 . H201 . 118.0 no
C20 . C21 . C22 . 117.8(15) yes
C20 . C21 . H211 . 120.4 no
C22 . C21 . H211 . 121.6 no
C10 . C22 . C21 . 121.5(14) yes
C10 . C22 . H221 . 119.3 no
C21 . C22 . H221 . 119.1 no
C1 . C23 . C24 . 113.5(12) yes
C1 . C23 . C28 . 126.3(13) yes
C24 . C23 . C28 . 120.1(15) yes
C4 . C24 . C23 . 112.5(12) yes
C4 . C24 . C25 . 127.3(13) yes
C23 . C24 . C25 . 120.0(15) yes
C24 . C25 . C26 . 121.9(17) yes
C24 . C25 . H251 . 118.9 no
C26 . C25 . H251 . 118.7 no
C25 . C26 . C27 . 115.3(18) yes
C25 . C26 . H261 . 122.5 no
C27 . C26 . H261 . 122.2 no
C26 . C27 . C28 . 125.0(18) yes
C26 . C27 . H271 . 117.5 no
C28 . C27 . H271 . 117.4 no
C27 . C28 . C23 . 116.9(16) yes
C27 . C28 . H281 . 122.5 no
C23 . C28 . H281 . 120.6 no
C11 . C29 . C30 . 116.3(12) yes
C11 . C29 . C34 . 124.2(13) yes
C30 . C29 . C34 . 119.4(15) yes
C8 . C30 . C29 . 112.4(12) yes
C8 . C30 . C31 . 123.7(13) yes
C29 . C30 . C31 . 123.7(15) yes
C30 . C31 . C32 . 118.5(16) yes
C30 . C31 . H311 . 121.7 no
C32 . C31 . H311 . 119.6 no
C31 . C32 . C33 . 115.3(16) yes
C31 . C32 . H321 . 121.9 no
C33 . C32 . H321 . 122.6 no
C32 . C33 . C34 . 128.3(17) yes
C32 . C33 . H331 . 115.7 no
C34 . C33 . H331 . 115.9 no
C29 . C34 . C33 . 114.5(16) yes
C29 . C34 . H341 . 121.7 no
C33 . C34 . H341 . 123.8 no
C6 . C35 . C36 . 176.5(17) yes
C35 . C36 . C37 . 176.2(17) yes
C36 . C37 . C38 . 118.8(12) yes
C36 . C37 . C42 . 126.2(12) yes
C38 . C37 . C42 . 114.4(13) yes
C37 . C38 . C39 . 125.9(14) yes
C37 . C38 . H381 . 116.4 no
C39 . C38 . H381 . 117.7 no
C38 . C39 . C40 . 116.6(12) yes
C38 . C39 . H391 . 123.0 no
C40 . C39 . H391 . 120.5 no
C39 . C40 . C41 . 120.7(11) yes
C39 . C40 . C43 . 118.9(11) yes
C41 . C40 . C43 . 120.3(11) yes
C40 . C41 . C42 . 119.3(13) yes
C40 . C41 . H411 . 118.8 no
C42 . C41 . H411 . 121.9 no
C37 . C42 . C41 . 122.8(14) yes
C37 . C42 . H421 . 118.4 no
C41 . C42 . H421 . 118.7 no
C40 . C43 . O2 . 118.6(12) yes
C40 . C43 . O1 . 117.8(12) yes
O2 . C43 . O1 . 123.5(11) yes
C13 . C44 . C45 . 179.1(15) yes
C44 . C45 . C46 . 174.5(16) yes
C45 . C46 . C47 . 120.0(12) yes
C45 . C46 . C51 . 121.0(12) yes
C47 . C46 . C51 . 118.8(13) yes
C46 . C47 . C48 . 117.6(14) yes
C46 . C47 . H471 . 120.9 no
C48 . C47 . H471 . 121.5 no
C47 . C48 . C49 . 124.2(13) yes
C47 . C48 . H481 . 117.1 no
C49 . C48 . H481 . 118.7 no
C48 . C49 . C50 . 116.4(12) yes
C48 . C49 . C52 . 121.7(12) yes
C50 . C49 . C52 . 121.9(12) yes
C49 . C50 . C51 . 121.1(13) yes
C49 . C50 . H501 . 118.9 no
C51 . C50 . H501 . 120.0 no
C46 . C51 . C50 . 121.0(14) yes
C46 . C51 . H511 . 120.5 no
C50 . C51 . H511 . 118.5 no
C49 . C52 . O4 . 114.8(14) yes
C49 . C52 . O3 . 115.0(15) yes
O4 . C52 . O3 . 130.1(12) yes
Zn5 2_856 Zn1 . O1 2_856 65.2(3) yes
Zn5 2_856 Zn1 . O402 2_856 33.8(3) yes
O1 2_856 Zn1 . O402 2_856 92.2(4) yes
Zn5 2_856 Zn1 . O104 1_475 105.7(3) yes
O1 2_856 Zn1 . O104 1_475 91.9(4) yes
O402 2_856 Zn1 . O104 1_475 85.4(4) yes
Zn5 2_856 Zn1 . O104 2_936 74.3(3) yes
O1 2_856 Zn1 . O104 2_936 88.1(4) yes
O402 2_856 Zn1 . O104 2_936 94.6(4) yes
O104 1_475 Zn1 . O104 2_936 179.994 yes
Zn5 2_856 Zn1 . Zn5 . 179.996 yes
O1 2_856 Zn1 . Zn5 . 114.8(3) yes
O402 2_856 Zn1 . Zn5 . 146.2(3) yes
O104 1_475 Zn1 . Zn5 . 74.3(3) yes
O104 2_936 Zn1 . Zn5 . 105.7(3) yes
Zn5 2_856 Zn1 . O1 . 114.8(3) yes
O1 2_856 Zn1 . O1 . 179.995 yes
O402 2_856 Zn1 . O1 . 87.8(4) yes
O104 1_475 Zn1 . O1 . 88.1(4) yes
O104 2_936 Zn1 . O1 . 91.9(4) yes
Zn5 2_856 Zn1 . O402 . 146.2(3) yes
O1 2_856 Zn1 . O402 . 87.8(4) yes
O402 2_856 Zn1 . O402 . 179.994 yes
O104 1_475 Zn1 . O402 . 94.6(4) yes
O104 2_936 Zn1 . O402 . 85.4(4) yes
Zn5 . Zn1 . O1 . 65.2(3) yes
Zn5 . Zn1 . O402 . 33.8(3) yes
O1 . Zn1 . O402 . 92.2(4) yes
C152 . O104 . Zn1 1_635 131.6(9) yes
Zn5 1_635 O103 . C152 . 127.8(9) yes
O301 . Zn5 . Zn1 . 110.7(4) yes
O301 . Zn5 . O103 1_475 172.1(5) yes
Zn1 . Zn5 . O103 1_475 77.2(3) yes
O301 . Zn5 . N211 2_746 84.6(5) yes
Zn1 . Zn5 . N211 2_746 162.6(3) yes
O103 1_475 Zn5 . N211 2_746 87.5(4) yes
O301 . Zn5 . O2 . 90.3(5) yes
Zn1 . Zn5 . O2 . 85.0(3) yes
O103 1_475 Zn5 . O2 . 90.7(5) yes
N211 2_746 Zn5 . O2 . 103.7(5) yes
O301 . Zn5 . O402 . 89.9(5) yes
Zn1 . Zn5 . O402 . 35.7(3) yes
O103 1_475 Zn5 . O402 . 96.9(5) yes
N211 2_746 Zn5 . O402 . 141.5(4) yes
O2 . Zn5 . O402 . 114.4(4) yes
O301 . Zn5 . N401 . 83.8(5) yes
Zn1 . Zn5 . N401 . 60.1(2) yes
O103 1_475 Zn5 . N401 . 100.6(5) yes
N211 2_746 Zn5 . N401 . 115.7(4) yes
O2 . Zn5 . N401 . 139.2(4) yes
O402 . Zn5 . N401 . 25.9(3) yes
C43 . O2 . Zn5 . 122.5(9) yes
Zn1 . O1 . C43 . 141.9(9) yes
C52 . O4 . Zn69 . 122.5(9) yes
O102 2_737 Zn69 . Zn69 2_737 73.6(3) yes
O102 2_737 Zn69 . O3 2_737 86.6(5) yes
Zn69 2_737 Zn69 . O3 2_737 79.5(4) yes
O102 2_737 Zn69 . O4 . 90.4(4) yes
Zn69 2_737 Zn69 . O4 . 81.8(3) yes
O3 2_737 Zn69 . O4 . 161.1(5) yes
O102 2_737 Zn69 . N201 . 93.1(4) yes
Zn69 2_737 Zn69 . N201 . 166.1(3) yes
O3 2_737 Zn69 . N201 . 95.9(5) yes
O4 . Zn69 . N201 . 102.9(5) yes
O102 2_737 Zn69 . O101 . 160.4(4) yes
Zn69 2_737 Zn69 . O101 . 86.8(3) yes
O3 2_737 Zn69 . O101 . 90.2(5) yes
O4 . Zn69 . O101 . 86.3(5) yes
N201 . Zn69 . O101 . 106.5(4) yes
Zn69 . O101 . C143 . 120.1(10) yes
Zn69 2_737 O102 . C143 . 134.1(10) yes
Zn1 . O402 . Zn5 . 110.5(4) yes
Zn1 . O402 . N401 . 130.3(7) yes
Zn5 . O402 . N401 . 113.6(6) yes
Zn69 2_737 O3 . C52 . 125.6(10) yes
O402 . N401 . O403 . 120.2(7) yes
O402 . N401 . Zn5 . 40.5(4) yes
O403 . N401 . Zn5 . 79.7(5) yes
O402 . N401 . O404 . 119.9(7) yes
O403 . N401 . O404 . 117.7(7) yes
Zn5 . N401 . O404 . 157.2(9) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C216 . H2161 . O403 2_746 128.0(5) 0.938 2.540 3.20(2) yes
C41 . H411 . O404 2_856 128.2(6) 0.930 1.982 2.66(2) yes

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-2 2 2 x .
-1 -3 3 x .
-1 2 3 x .
-1 -4 3 x .
0 -6 1 x .
-6 -9 2 x .
-3 -5 3 x .
-2 1 2 x .
0 -2 4 x .
-3 5 3 x .
-2 -2 10 x .
1 1 5 x .
-4 -7 2 x .
-4 2 0 x .
-3 -6 3 x .
-2 -5 4 x .






