# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 2493469'
loop_
_audit_author_name
_audit_author_address
'Sebastian Henke'
;TU Dortmund
Germany
;
_audit_update_record             
;
2025-10-06 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_added_by_encifer    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.09111 Ang.
RESPONSE: Low crystallinity and diffraction intensity beyond d-spacings of ~2.3 Ang.
;
_vrf_PLAT043_added_by_encifer    
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      30.21 Check
RESPONSE: H-Atoms were not included in the refinement as typical for Rietveld refinements of PXRD data.
;
_vrf_DENSD01_added_by_encifer    
;
PROBLEM: The ratio of the submitted crystal density and that
RESPONSE: H-Atoms were not included in the refinement as typical for Rietveld refinements of PXRD data.
;
_vrf_PLAT041_added_by_encifer    
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: H-Atoms were not included in the refinement as typical for Rietveld refinements of PXRD data.
;
_vrf_PLAT042_added_by_encifer    
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check
RESPONSE: H-Atoms were not included in the refinement as typical for Rietveld refinements of PXRD data.
;
_vrf_PLAT046_added_by_encifer    
;
PROBLEM: Reported Z, MW and D(calc) are Inconsistent ....      1.464 Check
RESPONSE: H-Atoms were not included in the refinement as typical for Rietveld refinements of PXRD data.
;
_vrf_PLAT601_added_by_encifer    
;
PROBLEM: Unit-Cell Contains Solvent Accessible VOIDS .LE.         69 Ang**3
RESPONSE: Activated porous material.
;
# Added during the CSD deposition process: Monday 06 October 2025 11:11 AM
# end Validation Reply Form

#==============================================================================
# Title & Author Information
#==============================================================================
#_publ_section_title
#; ?
#;
#loop_
#	_publ_author_name
#	_publ_author_address
#Your Name #(in single quote marks, without this is an error)
#;
#Your Address
#;

#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C14 H10 N4 Zn'
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_chemical_formula_sum            'C14 H10 N4 Zn'
_chemical_formula_weight         299.64
_cell_formula_units_Z            6
_pd_char_colour                  colourless #ITC Vol G p.233-234
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    ?
_cell_measurement_temperature    298(2)

#==============================================================================
# Instrument + Refinement Information
#==============================================================================
_diffrn_ambient_temperature      298(2) #Experiment temperature in K
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.540598
_diffrn_radiation_type           CuK\a
_pd_proc_ls_prof_R_factor        0.0181
_pd_proc_ls_prof_wR_factor       0.0233
_pd_proc_ls_prof_wR_expected     0.0096
_refine_ls_R_I_factor            0.0121
_refine_ls_goodness_of_fit_all   2.42403
_refine_ls_shift/su_max          0
_refine_ls_number_parameters     96
_refine_ls_number_restraints     30
_refine_diff_density_max         ?
_refine_diff_density_min         ?

#==============================================================================
# Phase Information
#==============================================================================
_cell_length_a                   11.5640(18)
_cell_length_b                   14.4027(14)
_cell_length_c                   14.2930(16)
_cell_angle_alpha                109.799(10)
_cell_angle_beta                 109.889(11)
_cell_angle_gamma                96.067(9)
_cell_volume                     2039.5(5)
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z '
2 '-x, -y, -z '

# Atomic coordinates & thermal parameters
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 2 0.785(5) 0.828(3) 0.330(4) 1 2.708614
C10 C 2 0.554(9) 0.344(3) 0.042(2) 1 3.204147
C11 C 2 0.596(11) 0.381(4) -0.025(2) 1 4.877953
C12 C 2 0.675(10) 0.477(4) 0.022(3) 1 3.892256
C13 C 2 0.722(7) 0.536(4) 0.129(3) 1 4.500776
C14 C 2 0.680(5) 0.504(3) 0.199(2) 1 2.326858
C15 C 2 0.329(5) 0.309(4) 0.384(3) 1 2.76649
C16 C 2 0.496(6) 0.346(4) 0.532(2) 1 3.070631
C17 C 2 0.585(8) 0.370(6) 0.636(2) 1 4.458298
C18 C 2 0.717(8) 0.384(8) 0.654(3) 1 4.422135
C19 C 2 0.758(6) 0.372(9) 0.570(4) 1 4.639425
C2 C 2 0.745(5) 0.969(2) 0.422(5) 1 3.647885
C20 C 2 0.670(5) 0.347(7) 0.464(4) 1 4.158183
C21 C 2 0.538(5) 0.333(4) 0.445(2) 1 3.360877
C22 C 2 0.615(5) 0.119(3) 0.207(5) 1 3.313582
C28 C 2 0.421(6) 0.046(2) 0.172(4) 1 2.955986
C27 C 2 0.291(6) 0.018(4) 0.149(5) 1 3.665571
C26 C 2 0.243(8) -0.087(5) 0.124(6) 1 5.079214
C25 C 2 0.323(10) -0.155(3) 0.128(6) 1 4.264774
C24 C 2 0.453(10) -0.129(2) 0.150(6) 1 3.814168
C23 C 2 0.505(7) -0.024(2) 0.175(5) 1 3.330241
C29 C 2 1.010(5) 0.166(2) 0.410(3) 1 2.34336
C3 C 2 0.734(6) 1.073(2) 0.470(6) 1 4.384631
C35 C 2 0.939(5) 0.2043(19) 0.271(3) 1 3.123374
C34 C 2 0.879(6) 0.205(3) 0.166(4) 1 3.573744
C33 C 2 0.904(7) 0.302(4) 0.162(5) 1 3.339795
C32 C 2 0.987(8) 0.392(3) 0.254(5) 1 3.928576
C31 C 2 1.046(8) 0.383(2) 0.352(5) 1 3.601142
C30 C 2 1.025(6) 0.295(2) 0.363(4) 1 3.165537
C36 C 2 0.699(4) -0.147(3) 0.019(4) 1 3.16759
C37 C 2 0.809(7) -0.266(3) -0.020(5) 1 3.463047
C38 C 2 0.860(9) -0.345(5) -0.062(6) 1 4.881427
C39 C 2 0.971(11) -0.361(7) 0.003(7) 1 3.68989
C4 C 2 0.680(7) 1.094(3) 0.546(6) 1 5.815724
C40 C 2 1.031(9) -0.295(8) 0.114(7) 1 3.644805
C41 C 2 0.980(7) -0.217(6) 0.156(5) 1 3.862805
C42 C 2 0.870(5) -0.198(3) 0.091(5) 1 3.209201
C5 C 2 0.645(8) 1.017(4) 0.581(6) 1 4.933539
C6 C 2 0.662(6) 0.916(4) 0.531(5) 1 4.456166
C7 C 2 0.710(4) 0.894(2) 0.453(4) 1 3.541372
C8 C 2 0.639(4) 0.476(3) 0.324(3) 1 3.705286
C9 C 2 0.597(6) 0.403(3) 0.153(2) 1 2.708062
N1 N 2 0.732(4) 0.803(2) 0.392(3) 1 3.236125
N10 N 2 1.074(6) 0.263(3) 0.448(3) 1 3.148246
N11 N 2 0.794(4) -0.127(2) 0.110(4) 1 3.47639
N12 N 2 0.699(5) -0.229(4) -0.063(4) 1 3.008729
N2 N 2 0.794(7) 0.926(3) 0.342(5) 1 3.389459
N3 N 2 0.704(3) 0.549(3) 0.3094(19) 1 3.669282
N4 N 2 0.579(5) 0.388(3) 0.238(3) 1 3.657123
N5 N 2 0.430(4) 0.316(2) 0.3550(19) 1 2.457058
N6 N 2 0.363(6) 0.327(6) 0.491(4) 1 2.96025
N7 N 2 0.497(5) 0.1410(19) 0.197(3) 1 2.777149
N8 N 2 0.626(7) 0.027(4) 0.197(6) 1 3.853883
N9 N 2 0.929(4) 0.1234(17) 0.305(3) 1 3.937025
Zn1 Zn 2 0.7514(14) 0.6868(10) 0.4376(9) 1 3.168301
Zn2 Zn 2 0.4472(14) 0.2710(10) 0.2141(10) 1 2.870239
Zn3 Zn 2 0.7888(15) -0.0111(9) 0.2385(13) 1 3.032574

# Molecular Geometry
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 N1 1.34700(14) 1_555 1_555
C1 N2 1.35900(14) 1_555 1_555
C1 C7 2.2063(3) 1_555 1_555
C1 C2 2.2136(3) 1_555 1_555
C1 Zn1 3.00(5) 1_555 1_555
C1 Zn3 3.03(5) 1_555 1_565
C10 C9 1.4000(2) 1_555 1_555
C10 C11 1.42000(14) 1_555 1_555
C10 C12 2.4056(3) 1_555 1_555
C10 C14 2.4548(5) 1_555 1_555
C10 N4 2.5616(3) 1_555 1_555
C10 C13 2.7956(5) 1_555 1_555
C11 C12 1.3800(2) 1_555 1_555
C11 C10 1.42000(14) 1_555 1_555
C11 C13 2.3996(5) 1_555 1_555
C11 C9 2.4482(3) 1_555 1_555
C11 C14 2.8278(5) 1_555 1_555
C12 C13 1.3500(2) 1_555 1_555
C12 C11 1.3800(2) 1_555 1_555
C12 C10 2.4056(3) 1_555 1_555
C12 C14 2.4059(3) 1_555 1_555
C12 C9 2.7878(3) 1_555 1_555
C13 C12 1.3500(2) 1_555 1_555
C13 C14 1.42000(14) 1_555 1_555
C13 C11 2.3996(5) 1_555 1_555
C13 C9 2.4544(3) 1_555 1_555
C13 N3 2.5964(3) 1_555 1_555
C13 C10 2.7956(5) 1_555 1_555
C14 N3 1.4024(2) 1_555 1_555
C14 C13 1.42000(14) 1_555 1_555
C14 C9 1.4450(2) 1_555 1_555
C14 C8 2.1533(2) 1_555 1_555
C14 N4 2.2633(2) 1_555 1_555
C14 C12 2.4059(3) 1_555 1_555
C14 C10 2.4548(5) 1_555 1_555
C14 C11 2.8278(5) 1_555 1_555
C15 N6 1.35700(19) 1_555 1_555
C15 N5 1.37400(19) 1_555 1_555
C15 C16 2.1740(4) 1_555 1_555
C15 C21 2.2209(4) 1_555 1_555
C15 Zn1 2.98(5) 1_555 2_666
C15 Zn2 3.10(5) 1_555 1_555
C16 C17 1.3900(3) 1_555 1_555
C16 N6 1.3950(3) 1_555 1_555
C16 C21 1.45252(16) 1_555 1_555
C16 C15 2.1740(4) 1_555 1_555
C16 N5 2.2494(3) 1_555 1_555
C16 C18 2.4334(5) 1_555 1_555
C16 C20 2.5299(3) 1_555 1_555
C16 C19 2.8513(5) 1_555 1_555
C16 Zn1 3.04(7) 1_555 2_666
C17 C16 1.3900(3) 1_555 1_555
C17 C18 1.4410(2) 1_555 1_555
C17 C21 2.4476(3) 1_555 1_555
C17 C19 2.4896(3) 1_555 1_555
C17 N6 2.5389(5) 1_555 1_555
C17 C20 2.8896(3) 1_555 1_555
C18 C19 1.40400(15) 1_555 1_555
C18 C17 1.4410(2) 1_555 1_555
C18 C16 2.4334(5) 1_555 1_555
C18 C20 2.4380(3) 1_555 1_555
C18 C21 2.7795(5) 1_555 1_555
C19 C20 1.3970(3) 1_555 1_555
C19 C18 1.40400(15) 1_555 1_555
C19 C21 2.4198(5) 1_555 1_555
C19 C17 2.4896(3) 1_555 1_555
C19 C16 2.8513(5) 1_555 1_555
C2 C7 1.37791(13) 1_555 1_555
C2 N2 1.42600(17) 1_555 1_555
C2 C3 1.45700(17) 1_555 1_555
C2 C1 2.2136(3) 1_555 1_555
C2 N1 2.2616(2) 1_555 1_555
C2 C6 2.3783(2) 1_555 1_555
C2 C4 2.4435(3) 1_555 1_555
C2 C5 2.8055(3) 1_555 1_555
C2 Zn3 2.93(7) 1_555 1_565
C20 C19 1.3970(3) 1_555 1_555
C20 C21 1.4370(2) 1_555 1_555
C20 C18 2.4380(3) 1_555 1_555
C20 C16 2.5299(3) 1_555 1_555
C20 N5 2.5820(5) 1_555 1_555
C20 C17 2.8896(3) 1_555 1_555
C20 C8 3.11(10) 1_555 1_555
C21 N5 1.3825(3) 1_555 1_555
C21 C20 1.4370(2) 1_555 1_555
C21 C16 1.45252(16) 1_555 1_555
C21 C15 2.2209(4) 1_555 1_555
C21 N6 2.3274(3) 1_555 1_555
C21 C19 2.4198(5) 1_555 1_555
C21 C17 2.4476(3) 1_555 1_555
C21 C18 2.7795(5) 1_555 1_555
C21 Zn2 2.87(3) 1_555 1_555
C22 N8 1.31500(13) 1_555 1_555
C22 N7 1.4040(2) 1_555 1_555
C22 C23 2.1236(3) 1_555 1_555
C22 C28 2.1913(4) 1_555 1_555
C22 Zn3 2.92(5) 1_555 1_555
C22 Zn2 3.07(5) 1_555 1_555
C28 C27 1.4020(2) 1_555 1_555
C28 N7 1.4105(2) 1_555 1_555
C28 C23 1.47799(17) 1_555 1_555
C28 C22 2.1913(4) 1_555 1_555
C28 N8 2.3340(4) 1_555 1_555
C28 C26 2.3802(4) 1_555 1_555
C28 C24 2.5182(3) 1_555 1_555
C28 C25 2.7590(3) 1_555 1_555
C28 Zn2 3.05(4) 1_555 1_555
C27 C28 1.4020(2) 1_555 1_555
C27 C26 1.42500(18) 1_555 1_555
C27 C25 2.4834(3) 1_555 1_555
C27 N7 2.5418(4) 1_555 1_555
C27 C23 2.5483(4) 1_555 1_555
C27 C24 2.9728(3) 1_555 1_555
C26 C25 1.41700(16) 1_555 1_555
C26 C27 1.42500(18) 1_555 1_555
C26 C28 2.3802(4) 1_555 1_555
C26 C24 2.5024(4) 1_555 1_555
C26 C23 2.8345(5) 1_555 1_555
C25 C24 1.4060(2) 1_555 1_555
C25 C26 1.41700(16) 1_555 1_555
C25 C23 2.4069(4) 1_555 1_555
C25 C27 2.4834(3) 1_555 1_555
C25 C28 2.7590(3) 1_555 1_555
C24 C25 1.4060(2) 1_555 1_555
C24 C23 1.44500(18) 1_555 1_555
C24 C26 2.5024(4) 1_555 1_555
C24 C28 2.5182(3) 1_555 1_555
C24 N8 2.5774(4) 1_555 1_555
C24 C27 2.9728(3) 1_555 1_555
C23 N8 1.3810(2) 1_555 1_555
C23 C24 1.44500(18) 1_555 1_555
C23 C28 1.47799(17) 1_555 1_555
C23 C22 2.1236(3) 1_555 1_555
C23 N7 2.3109(2) 1_555 1_555
C23 C25 2.4069(4) 1_555 1_555
C23 C27 2.5483(4) 1_555 1_555
C23 C26 2.8345(5) 1_555 1_555
C23 Zn3 3.05(8) 1_555 1_555
C29 N10 1.3340(2) 1_555 1_555
C29 N9 1.3410(3) 1_555 1_555
C29 C35 2.1495(3) 1_555 1_555
C29 C30 2.1825(2) 1_555 1_555
C29 Zn1 2.90(4) 1_555 2_766
C29 Zn3 3.03(3) 1_555 1_555
C3 C4 1.39900(16) 1_555 1_555
C3 C2 1.45700(17) 1_555 1_555
C3 C5 2.4609(2) 1_555 1_555
C3 C7 2.4837(3) 1_555 1_555
C3 N2 2.6105(3) 1_555 1_555
C3 C6 2.8419(3) 1_555 1_555
C35 N9 1.41116(13) 1_555 1_555
C35 C34 1.4250(2) 1_555 1_555
C35 C30 1.4418(3) 1_555 1_555
C35 C29 2.1495(3) 1_555 1_555
C35 N10 2.2624(4) 1_555 1_555
C35 C33 2.3936(2) 1_555 1_555
C35 C31 2.4173(4) 1_555 1_555
C35 C32 2.8069(3) 1_555 1_555
C35 Zn3 3.19(4) 1_555 1_555
C34 C33 1.41700(14) 1_555 1_555
C34 C35 1.4250(2) 1_555 1_555
C34 C30 2.5001(5) 1_555 1_555
C34 C32 2.5098(4) 1_555 1_555
C34 N9 2.5633(3) 1_555 1_555
C34 C31 2.8648(6) 1_555 1_555
C33 C34 1.41700(14) 1_555 1_555
C33 C32 1.4320(3) 1_555 1_555
C33 C35 2.3936(2) 1_555 1_555
C33 C31 2.4164(5) 1_555 1_555
C33 C30 2.7719(4) 1_555 1_555
C32 C31 1.38800(19) 1_555 1_555
C32 C33 1.4320(3) 1_555 1_555
C32 C30 2.3884(2) 1_555 1_555
C32 C34 2.5098(4) 1_555 1_555
C32 C35 2.8069(3) 1_555 1_555
C31 C30 1.34400(13) 1_555 1_555
C31 C32 1.38800(19) 1_555 1_555
C31 C33 2.4164(5) 1_555 1_555
C31 C35 2.4173(4) 1_555 1_555
C31 N10 2.5351(2) 1_555 1_555
C31 C34 2.8648(6) 1_555 1_555
C30 C31 1.34400(13) 1_555 1_555
C30 N10 1.40600(16) 1_555 1_555
C30 C35 1.4418(3) 1_555 1_555
C30 C29 2.1825(2) 1_555 1_555
C30 N9 2.3265(3) 1_555 1_555
C30 C32 2.3884(2) 1_555 1_555
C30 C34 2.5001(5) 1_555 1_555
C30 C33 2.7719(4) 1_555 1_555
C30 Zn1 3.04(5) 1_555 2_766
C36 N11 1.3000(2) 1_555 1_555
C36 N12 1.35500(19) 1_555 1_555
C36 C42 2.2249(3) 1_555 1_555
C36 C37 2.2650(3) 1_555 1_555
C36 Zn3 2.82(5) 1_555 1_555
C36 Zn2 2.94(5) 1_555 2_655
C36 N7 3.18(7) 1_555 2_655
C37 C38 1.39600(16) 1_555 1_555
C37 C42 1.4273(3) 1_555 1_555
C37 N12 1.4460(2) 1_555 1_555
C37 C36 2.2650(3) 1_555 1_555
C37 N11 2.2858(3) 1_555 1_555
C37 C41 2.4243(5) 1_555 1_555
C37 C39 2.4380(3) 1_555 1_555
C37 C40 2.8180(4) 1_555 1_555
C38 C37 1.39600(16) 1_555 1_555
C38 C39 1.3987(2) 1_555 1_555
C38 C40 2.4240(5) 1_555 1_555
C38 C42 2.4415(4) 1_555 1_555
C38 N12 2.6318(3) 1_555 1_555
C38 C41 2.7685(5) 1_555 1_555
C39 C38 1.3987(2) 1_555 1_555
C39 C40 1.4100(3) 1_555 1_555
C39 C41 2.4067(3) 1_555 1_555
C39 C37 2.4380(3) 1_555 1_555
C39 C42 2.8339(3) 1_555 1_555
C4 C3 1.39900(16) 1_555 1_555
C4 C5 1.43500(13) 1_555 1_555
C4 C2 2.4435(3) 1_555 1_555
C4 C6 2.4846(3) 1_555 1_555
C4 C7 2.8444(3) 1_555 1_555
C40 C41 1.38000(16) 1_555 1_555
C40 C39 1.4100(3) 1_555 1_555
C40 C38 2.4240(5) 1_555 1_555
C40 C42 2.4504(3) 1_555 1_555
C40 C37 2.8180(4) 1_555 1_555
C41 C40 1.38000(16) 1_555 1_555
C41 C42 1.4100(2) 1_555 1_555
C41 C39 2.4067(3) 1_555 1_555
C41 C37 2.4243(5) 1_555 1_555
C41 N11 2.6305(3) 1_555 1_555
C41 C38 2.7685(5) 1_555 1_555
C42 C41 1.4100(2) 1_555 1_555
C42 N11 1.42670(17) 1_555 1_555
C42 C37 1.4273(3) 1_555 1_555
C42 C36 2.2249(3) 1_555 1_555
C42 N12 2.2742(4) 1_555 1_555
C42 C38 2.4415(4) 1_555 1_555
C42 C40 2.4504(3) 1_555 1_555
C42 C39 2.8339(3) 1_555 1_555
C5 C4 1.43500(13) 1_555 1_555
C5 C6 1.45600(17) 1_555 1_555
C5 C7 2.4569(3) 1_555 1_555
C5 C3 2.4609(2) 1_555 1_555
C5 C2 2.8055(3) 1_555 1_555
C6 C7 1.36800(16) 1_555 1_555
C6 C5 1.45600(17) 1_555 1_555
C6 C2 2.3783(2) 1_555 1_555
C6 C4 2.4846(3) 1_555 1_555
C6 N1 2.5434(3) 1_555 1_555
C6 C3 2.8419(3) 1_555 1_555
C7 C6 1.36800(16) 1_555 1_555
C7 C2 1.37791(13) 1_555 1_555
C7 N1 1.41670(17) 1_555 1_555
C7 C1 2.2063(3) 1_555 1_555
C7 N2 2.2667(2) 1_555 1_555
C7 C5 2.4569(3) 1_555 1_555
C7 C3 2.4837(3) 1_555 1_555
C7 C4 2.8444(3) 1_555 1_555
C7 Zn1 3.02(4) 1_555 1_555
C8 N4 1.3320(3) 1_555 1_555
C8 N3 1.34700(14) 1_555 1_555
C8 C14 2.1533(2) 1_555 1_555
C8 C9 2.1612(3) 1_555 1_555
C8 Zn1 2.82(4) 1_555 1_555
C8 Zn2 3.03(4) 1_555 1_555
C8 C20 3.11(10) 1_555 1_555
C8 N6 3.17(7) 1_555 2_666
C9 N4 1.38000(14) 1_555 1_555
C9 C10 1.4000(2) 1_555 1_555
C9 C14 1.4450(2) 1_555 1_555
C9 C8 2.1612(3) 1_555 1_555
C9 N3 2.3076(5) 1_555 1_555
C9 C11 2.4482(3) 1_555 1_555
C9 C13 2.4544(3) 1_555 1_555
C9 C12 2.7878(3) 1_555 1_555
C9 Zn2 2.98(6) 1_555 1_555
N1 C1 1.34700(14) 1_555 1_555
N1 C7 1.41670(17) 1_555 1_555
N1 Zn1 2.00(4) 1_555 1_555
N1 N2 2.2547(2) 1_555 1_555
N1 C2 2.2616(2) 1_555 1_555
N1 C6 2.5434(3) 1_555 1_555
N1 N10 3.10(7) 1_555 2_766
N10 C29 1.3340(2) 1_555 1_555
N10 C30 1.40600(16) 1_555 1_555
N10 Zn1 1.98(5) 1_555 2_766
N10 C35 2.2624(4) 1_555 1_555
N10 N9 2.2796(5) 1_555 1_555
N10 C31 2.5351(2) 1_555 1_555
N10 N1 3.10(7) 1_555 2_766
N10 N6 3.17(10) 1_555 1_655
N11 C36 1.3000(2) 1_555 1_555
N11 C42 1.42670(17) 1_555 1_555
N11 Zn3 2.05(5) 1_555 1_555
N11 N12 2.1973(4) 1_555 1_555
N11 C37 2.2858(3) 1_555 1_555
N11 C41 2.6305(3) 1_555 1_555
N11 N2 3.15(9) 1_555 1_545
N12 C36 1.35500(19) 1_555 1_555
N12 C37 1.4460(2) 1_555 1_555
N12 Zn2 2.07(5) 1_555 2_655
N12 N11 2.1973(4) 1_555 1_555
N12 C42 2.2742(4) 1_555 1_555
N12 C38 2.6318(3) 1_555 1_555
N12 N7 3.11(8) 1_555 2_655
N2 C1 1.35900(14) 1_555 1_555
N2 C2 1.42600(17) 1_555 1_555
N2 Zn3 1.97(6) 1_555 1_565
N2 N1 2.2547(2) 1_555 1_555
N2 C7 2.2667(2) 1_555 1_555
N2 C3 2.6105(3) 1_555 1_555
N2 N11 3.15(9) 1_555 1_565
N2 N8 3.17(8) 1_555 1_565
N3 C8 1.34700(14) 1_555 1_555
N3 C14 1.4024(2) 1_555 1_555
N3 Zn1 2.05(3) 1_555 1_555
N3 N4 2.2768(4) 1_555 1_555
N3 C9 2.3076(5) 1_555 1_555
N3 C13 2.5964(3) 1_555 1_555
N4 C8 1.3320(3) 1_555 1_555
N4 C9 1.38000(14) 1_555 1_555
N4 Zn2 2.00(4) 1_555 1_555
N4 C14 2.2633(2) 1_555 1_555
N4 N3 2.2768(4) 1_555 1_555
N4 C10 2.5616(3) 1_555 1_555
N4 N5 3.10(7) 1_555 1_555
N5 C15 1.37400(19) 1_555 1_555
N5 C21 1.3825(3) 1_555 1_555
N5 Zn2 1.98(4) 1_555 1_555
N5 C16 2.2494(3) 1_555 1_555
N5 N6 2.2820(2) 1_555 1_555
N5 C20 2.5820(5) 1_555 1_555
N5 N4 3.10(7) 1_555 1_555
N5 N7 3.13(6) 1_555 1_555
N6 C15 1.35700(19) 1_555 1_555
N6 C16 1.3950(3) 1_555 1_555
N6 Zn1 1.97(5) 1_555 2_666
N6 N5 2.2820(2) 1_555 1_555
N6 C21 2.3274(3) 1_555 1_555
N6 C17 2.5389(5) 1_555 1_555
N6 N10 3.17(10) 1_555 1_455
N6 C8 3.17(7) 1_555 2_666
N7 C22 1.4040(2) 1_555 1_555
N7 C28 1.4105(2) 1_555 1_555
N7 Zn2 1.98(4) 1_555 1_555
N7 C23 2.3109(2) 1_555 1_555
N7 N8 2.3323(3) 1_555 1_555
N7 C27 2.5418(4) 1_555 1_555
N7 N12 3.11(8) 1_555 2_655
N7 N5 3.13(6) 1_555 1_555
N7 C36 3.18(7) 1_555 2_655
N8 C22 1.31500(13) 1_555 1_555
N8 C23 1.3810(2) 1_555 1_555
N8 Zn3 1.97(6) 1_555 1_555
N8 N7 2.3323(3) 1_555 1_555
N8 C28 2.3340(4) 1_555 1_555
N8 C24 2.5774(4) 1_555 1_555
N8 N2 3.17(8) 1_555 1_545
N9 C29 1.3410(3) 1_555 1_555
N9 C35 1.41116(13) 1_555 1_555
N9 Zn3 2.08(3) 1_555 1_555
N9 N10 2.2796(5) 1_555 1_555
N9 C30 2.3265(3) 1_555 1_555
N9 C34 2.5633(3) 1_555 1_555
Zn1 N6 1.97(5) 1_555 2_666
Zn1 N10 1.98(5) 1_555 2_766
Zn1 N1 2.00(4) 1_555 1_555
Zn1 N3 2.05(3) 1_555 1_555
Zn1 C8 2.82(4) 1_555 1_555
Zn1 C29 2.90(4) 1_555 2_766
Zn1 C15 2.98(5) 1_555 2_666
Zn1 C1 3.00(5) 1_555 1_555
Zn1 C7 3.02(4) 1_555 1_555
Zn1 C30 3.04(5) 1_555 2_766
Zn1 C16 3.04(7) 1_555 2_666
Zn2 N7 1.98(4) 1_555 1_555
Zn2 N5 1.98(4) 1_555 1_555
Zn2 N4 2.00(4) 1_555 1_555
Zn2 N12 2.07(5) 1_555 2_655
Zn2 C21 2.87(3) 1_555 1_555
Zn2 C36 2.94(5) 1_555 2_655
Zn2 C9 2.98(6) 1_555 1_555
Zn2 C8 3.03(4) 1_555 1_555
Zn2 C28 3.05(4) 1_555 1_555
Zn2 C22 3.07(5) 1_555 1_555
Zn2 C15 3.10(5) 1_555 1_555
Zn3 N2 1.97(6) 1_555 1_545
Zn3 N8 1.97(6) 1_555 1_555
Zn3 N11 2.05(5) 1_555 1_555
Zn3 N9 2.08(3) 1_555 1_555
Zn3 C36 2.82(5) 1_555 1_555
Zn3 C22 2.92(5) 1_555 1_555
Zn3 C2 2.93(7) 1_555 1_545
Zn3 C1 3.03(5) 1_555 1_545
Zn3 C29 3.03(3) 1_555 1_555
Zn3 C23 3.05(8) 1_555 1_555
Zn3 C35 3.19(4) 1_555 1_555
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_2
_geom_angle_site_symmetry_3
N2 C1 N1 112.860(8) 1_555 1_555 1_555
C7 C1 N2 74.757(8) 1_555 1_555 1_555
C7 C1 N1 38.135(6) 1_555 1_555 1_555
C2 C1 C7 36.330(5) 1_555 1_555 1_555
C2 C1 N2 38.428(6) 1_555 1_555 1_555
C2 C1 N1 74.443(9) 1_555 1_555 1_555
Zn1 C1 C2 104.8(11) 1_555 1_555 1_555
Zn1 C1 C7 69.1(12) 1_555 1_555 1_555
Zn1 C1 N2 142.2(11) 1_555 1_555 1_555
Zn1 C1 N1 32.7(12) 1_555 1_555 1_555
Zn3 C1 Zn1 170(2) 1_565 1_555 1_555
Zn3 C1 C2 65.9(18) 1_565 1_555 1_555
Zn3 C1 C7 101.1(19) 1_565 1_555 1_555
Zn3 C1 N2 29.8(17) 1_565 1_555 1_555
Zn3 C1 N1 137(2) 1_565 1_555 1_555
C11 C10 C9 120.490(10) 1_555 1_555 1_555
C12 C10 C11 30.297(6) 1_555 1_555 1_555
C12 C10 C9 90.214(13) 1_555 1_555 1_555
C14 C10 C12 59.330(10) 1_555 1_555 1_555
C14 C10 C11 89.622(10) 1_555 1_555 1_555
C14 C10 C9 30.898(7) 1_555 1_555 1_555
N4 C10 C14 53.589(9) 1_555 1_555 1_555
N4 C10 C12 112.896(13) 1_555 1_555 1_555
N4 C10 C11 143.143(8) 1_555 1_555 1_555
N4 C10 C9 22.691(4) 1_555 1_555 1_555
C13 C10 N4 84.039(13) 1_555 1_555 1_555
C13 C10 C14 30.509(7) 1_555 1_555 1_555
C13 C10 C12 28.859(5) 1_555 1_555 1_555
C13 C10 C11 59.127(10) 1_555 1_555 1_555
C13 C10 C9 61.365(12) 1_555 1_555 1_555
C10 C11 C12 118.430(10) 1_555 1_555 1_555
C13 C11 C10 90.347(10) 1_555 1_555 1_555
C13 C11 C12 28.143(6) 1_555 1_555 1_555
C9 C11 C13 60.826(10) 1_555 1_555 1_555
C9 C11 C10 29.523(6) 1_555 1_555 1_555
C9 C11 C12 88.929(13) 1_555 1_555 1_555
C14 C11 C9 30.728(5) 1_555 1_555 1_555
C14 C11 C13 30.125(6) 1_555 1_555 1_555
C14 C11 C10 60.236(10) 1_555 1_555 1_555
C14 C11 C12 58.202(12) 1_555 1_555 1_555
C11 C12 C13 123.030(11) 1_555 1_555 1_555
C10 C12 C11 31.273(5) 1_555 1_555 1_555
C10 C12 C13 91.821(13) 1_555 1_555 1_555
C14 C12 C10 61.354(12) 1_555 1_555 1_555
C14 C12 C11 92.621(13) 1_555 1_555 1_555
C14 C12 C13 30.546(5) 1_555 1_555 1_555
C9 C12 C14 31.216(7) 1_555 1_555 1_555
C9 C12 C10 30.145(6) 1_555 1_555 1_555
C9 C12 C11 61.406(10) 1_555 1_555 1_555
C9 C12 C13 61.686(10) 1_555 1_555 1_555
C14 C13 C12 120.560(10) 1_555 1_555 1_555
C11 C13 C14 91.868(10) 1_555 1_555 1_555
C11 C13 C12 28.827(6) 1_555 1_555 1_555
C9 C13 C11 60.567(10) 1_555 1_555 1_555
C9 C13 C14 31.354(7) 1_555 1_555 1_555
C9 C13 C12 89.353(13) 1_555 1_555 1_555
N3 C13 C9 54.284(11) 1_555 1_555 1_555
N3 C13 C11 114.799(10) 1_555 1_555 1_555
N3 C13 C14 22.937(5) 1_555 1_555 1_555
N3 C13 C12 143.409(6) 1_555 1_555 1_555
C10 C13 N3 84.293(13) 1_555 1_555 1_555
C10 C13 C9 30.042(5) 1_555 1_555 1_555
C10 C13 C11 30.526(7) 1_555 1_555 1_555
C10 C13 C14 61.356(10) 1_555 1_555 1_555
C10 C13 C12 59.320(12) 1_555 1_555 1_555
C13 C14 N3 133.821(9) 1_555 1_555 1_555
C9 C14 C13 117.893(10) 1_555 1_555 1_555
C9 C14 N3 108.264(13) 1_555 1_555 1_555
C8 C14 C9 70.731(11) 1_555 1_555 1_555
C8 C14 C13 171.141(2) 1_555 1_555 1_555
C8 C14 N3 37.540(7) 1_555 1_555 1_555
N4 C14 C8 34.994(8) 1_555 1_555 1_555
N4 C14 C9 35.783(6) 1_555 1_555 1_555
N4 C14 C13 153.467(6) 1_555 1_555 1_555
N4 C14 N3 72.529(12) 1_555 1_555 1_555
C12 C14 N4 124.908(11) 1_555 1_555 1_555
C12 C14 C8 159.858(4) 1_555 1_555 1_555
C12 C14 C9 89.140(13) 1_555 1_555 1_555
C12 C14 C13 28.894(6) 1_555 1_555 1_555
C12 C14 N3 162.533(3) 1_555 1_555 1_555
C10 C14 C12 59.316(10) 1_555 1_555 1_555
C10 C14 N4 65.619(10) 1_555 1_555 1_555
C10 C14 C8 100.545(10) 1_555 1_555 1_555
C10 C14 C9 29.836(6) 1_555 1_555 1_555
C10 C14 C13 88.136(10) 1_555 1_555 1_555
C10 C14 N3 138.042(8) 1_555 1_555 1_555
C11 C14 C10 30.142(6) 1_555 1_555 1_555
C11 C14 C12 29.177(5) 1_555 1_555 1_555
C11 C14 N4 95.738(12) 1_555 1_555 1_555
C11 C14 C8 130.687(8) 1_555 1_555 1_555
C11 C14 C9 59.964(12) 1_555 1_555 1_555
C11 C14 C13 58.007(10) 1_555 1_555 1_555
C11 C14 N3 168.128(2) 1_555 1_555 1_555
N5 C15 N6 113.350(12) 1_555 1_555 1_555
C16 C15 N5 74.919(12) 1_555 1_555 1_555
C16 C15 N6 38.434(8) 1_555 1_555 1_555
C21 C15 C16 38.579(8) 1_555 1_555 1_555
C21 C15 N5 36.453(7) 1_555 1_555 1_555
C21 C15 N6 76.986(13) 1_555 1_555 1_555
Zn1 C15 C21 108.8(19) 2_666 1_555 1_555
Zn1 C15 C16 70.4(19) 2_666 1_555 1_555
Zn1 C15 N5 145.2(19) 2_666 1_555 1_555
Zn1 C15 N6 32(2) 2_666 1_555 1_555
Zn2 C15 Zn1 167(2) 1_555 1_555 2_666
Zn2 C15 C21 62.9(10) 1_555 1_555 1_555
Zn2 C15 C16 101.3(10) 1_555 1_555 1_555
Zn2 C15 N5 27.5(11) 1_555 1_555 1_555
Zn2 C15 N6 139.4(10) 1_555 1_555 1_555
N6 C16 C17 131.460(10) 1_555 1_555 1_555
C21 C16 N6 109.621(12) 1_555 1_555 1_555
C21 C16 C17 118.855(11) 1_555 1_555 1_555
C15 C16 C21 72.457(12) 1_555 1_555 1_555
C15 C16 N6 37.206(8) 1_555 1_555 1_555
C15 C16 C17 168.665(3) 1_555 1_555 1_555
N5 C16 C15 36.142(8) 1_555 1_555 1_555
N5 C16 C21 36.420(7) 1_555 1_555 1_555
N5 C16 N6 73.346(13) 1_555 1_555 1_555
N5 C16 C17 155.193(5) 1_555 1_555 1_555
C18 C16 N5 123.845(11) 1_555 1_555 1_555
C18 C16 C15 159.975(5) 1_555 1_555 1_555
C18 C16 C21 87.523(13) 1_555 1_555 1_555
C18 C16 N6 162.805(4) 1_555 1_555 1_555
C18 C16 C17 31.354(7) 1_555 1_555 1_555
C20 C16 C18 58.802(11) 1_555 1_555 1_555
C20 C16 N5 65.091(12) 1_555 1_555 1_555
C20 C16 C15 101.176(12) 1_555 1_555 1_555
C20 C16 C21 28.722(7) 1_555 1_555 1_555
C20 C16 N6 138.337(8) 1_555 1_555 1_555
C20 C16 C17 90.141(12) 1_555 1_555 1_555
C19 C16 C20 29.322(6) 1_555 1_555 1_555
C19 C16 C18 29.480(6) 1_555 1_555 1_555
C19 C16 N5 94.386(13) 1_555 1_555 1_555
C19 C16 C15 130.497(10) 1_555 1_555 1_555
C19 C16 C21 58.044(11) 1_555 1_555 1_555
C19 C16 N6 167.623(3) 1_555 1_555 1_555
C19 C16 C17 60.826(11) 1_555 1_555 1_555
Zn1 C16 C19 161.6(16) 2_666 1_555 1_555
Zn1 C16 C20 167.1(19) 2_666 1_555 1_555
Zn1 C16 C18 132.7(16) 2_666 1_555 1_555
Zn1 C16 N5 103.4(16) 2_666 1_555 1_555
Zn1 C16 C15 67.3(16) 2_666 1_555 1_555
Zn1 C16 C21 139.2(17) 2_666 1_555 1_555
Zn1 C16 N6 30.2(16) 2_666 1_555 1_555
Zn1 C16 C17 101.4(16) 2_666 1_555 1_555
C18 C17 C16 118.520(12) 1_555 1_555 1_555
C21 C17 C18 87.225(14) 1_555 1_555 1_555
C21 C17 C16 31.317(7) 1_555 1_555 1_555
C19 C17 C21 58.691(11) 1_555 1_555 1_555
C19 C17 C18 28.538(6) 1_555 1_555 1_555
C19 C17 C16 89.997(13) 1_555 1_555 1_555
N6 C17 C19 114.300(11) 1_555 1_555 1_555
N6 C17 C21 55.609(11) 1_555 1_555 1_555
N6 C17 C18 142.832(8) 1_555 1_555 1_555
N6 C17 C16 24.316(6) 1_555 1_555 1_555
C20 C17 N6 85.402(12) 1_555 1_555 1_555
C20 C17 C19 28.898(7) 1_555 1_555 1_555
C20 C17 C21 29.793(6) 1_555 1_555 1_555
C20 C17 C18 57.436(11) 1_555 1_555 1_555
C20 C17 C16 61.106(11) 1_555 1_555 1_555
C17 C18 C19 122.100(11) 1_555 1_555 1_555
C16 C18 C17 30.126(6) 1_555 1_555 1_555
C16 C18 C19 91.989(13) 1_555 1_555 1_555
C20 C18 C16 62.575(12) 1_555 1_555 1_555
C20 C18 C17 92.688(14) 1_555 1_555 1_555
C20 C18 C19 29.414(6) 1_555 1_555 1_555
C21 C18 C20 31.103(7) 1_555 1_555 1_555
C21 C18 C16 31.473(7) 1_555 1_555 1_555
C21 C18 C17 61.588(12) 1_555 1_555 1_555
C21 C18 C19 60.517(11) 1_555 1_555 1_555
C18 C19 C20 121.010(11) 1_555 1_555 1_555
C21 C19 C18 89.147(13) 1_555 1_555 1_555
C21 C19 C20 31.863(7) 1_555 1_555 1_555
C17 C19 C21 59.788(11) 1_555 1_555 1_555
C17 C19 C18 29.362(7) 1_555 1_555 1_555
C17 C19 C20 91.649(13) 1_555 1_555 1_555
C16 C19 C17 29.177(6) 1_555 1_555 1_555
C16 C19 C21 30.617(6) 1_555 1_555 1_555
C16 C19 C18 58.531(11) 1_555 1_555 1_555
C16 C19 C20 62.480(12) 1_555 1_555 1_555
N2 C2 C7 107.870(8) 1_555 1_555 1_555
C3 C2 N2 129.770(7) 1_555 1_555 1_555
C3 C2 C7 122.330(8) 1_555 1_555 1_555
C1 C2 C3 166.043(2) 1_555 1_555 1_555
C1 C2 N2 36.322(5) 1_555 1_555 1_555
C1 C2 C7 71.548(9) 1_555 1_555 1_555
N1 C2 C1 35.014(5) 1_555 1_555 1_555
N1 C2 C3 158.886(3) 1_555 1_555 1_555
N1 C2 N2 71.330(8) 1_555 1_555 1_555
N1 C2 C7 36.556(5) 1_555 1_555 1_555
C6 C2 N1 66.426(8) 1_555 1_555 1_555
C6 C2 C1 101.414(9) 1_555 1_555 1_555
C6 C2 C3 92.460(9) 1_555 1_555 1_555
C6 C2 N2 137.732(6) 1_555 1_555 1_555
C6 C2 C7 29.871(4) 1_555 1_555 1_555
C4 C2 C6 62.015(8) 1_555 1_555 1_555
C4 C2 N1 128.424(7) 1_555 1_555 1_555
C4 C2 C1 163.430(2) 1_555 1_555 1_555
C4 C2 C3 30.481(4) 1_555 1_555 1_555
C4 C2 N2 160.246(3) 1_555 1_555 1_555
C4 C2 C7 91.882(9) 1_555 1_555 1_555
C5 C2 C4 30.755(4) 1_555 1_555 1_555
C5 C2 C6 31.261(5) 1_555 1_555 1_555
C5 C2 N1 97.682(9) 1_555 1_555 1_555
C5 C2 C1 132.675(6) 1_555 1_555 1_555
C5 C2 C3 61.208(8) 1_555 1_555 1_555
C5 C2 N2 168.9774(17) 1_555 1_555 1_555
C5 C2 C7 61.131(8) 1_555 1_555 1_555
Zn3 C2 C5 154(2) 1_565 1_555 1_555
Zn3 C2 C4 125.4(17) 1_565 1_555 1_555
Zn3 C2 C6 164(2) 1_565 1_555 1_555
Zn3 C2 N1 104.3(15) 1_565 1_555 1_555
Zn3 C2 C1 70.6(16) 1_565 1_555 1_555
Zn3 C2 C3 96.3(16) 1_565 1_555 1_555
Zn3 C2 N2 36.1(19) 1_565 1_555 1_555
Zn3 C2 C7 139.4(15) 1_565 1_555 1_555
C21 C20 C19 117.260(12) 1_555 1_555 1_555
C18 C20 C21 87.684(14) 1_555 1_555 1_555
C18 C20 C19 29.576(6) 1_555 1_555 1_555
C16 C20 C18 58.623(11) 1_555 1_555 1_555
C16 C20 C21 29.062(6) 1_555 1_555 1_555
C16 C20 C19 88.198(13) 1_555 1_555 1_555
N5 C20 C16 52.201(10) 1_555 1_555 1_555
N5 C20 C18 110.787(12) 1_555 1_555 1_555
N5 C20 C21 23.207(5) 1_555 1_555 1_555
N5 C20 C19 140.324(9) 1_555 1_555 1_555
C17 C20 N5 80.947(13) 1_555 1_555 1_555
C17 C20 C16 28.753(6) 1_555 1_555 1_555
C17 C20 C18 29.877(6) 1_555 1_555 1_555
C17 C20 C21 57.810(11) 1_555 1_555 1_555
C17 C20 C19 59.452(11) 1_555 1_555 1_555
C8 C20 C17 127(2) 1_555 1_555 1_555
C8 C20 N5 72.6(18) 1_555 1_555 1_555
C8 C20 C16 110(2) 1_555 1_555 1_555
C8 C20 C18 135(2) 1_555 1_555 1_555
C8 C20 C21 90(2) 1_555 1_555 1_555
C8 C20 C19 128.5(16) 1_555 1_555 1_555
C20 C21 N5 132.615(9) 1_555 1_555 1_555
C16 C21 C20 122.216(11) 1_555 1_555 1_555
C16 C21 N5 104.989(12) 1_555 1_555 1_555
C15 C21 C16 68.964(12) 1_555 1_555 1_555
C15 C21 C20 168.799(2) 1_555 1_555 1_555
C15 C21 N5 36.192(8) 1_555 1_555 1_555
N6 C21 C15 34.617(7) 1_555 1_555 1_555
N6 C21 C16 34.374(8) 1_555 1_555 1_555
N6 C21 C20 156.578(5) 1_555 1_555 1_555
N6 C21 N5 70.759(12) 1_555 1_555 1_555
C19 C21 N6 125.705(10) 1_555 1_555 1_555
C19 C21 C15 160.293(4) 1_555 1_555 1_555
C19 C21 C16 91.339(13) 1_555 1_555 1_555
C19 C21 C20 30.877(6) 1_555 1_555 1_555
C19 C21 N5 163.151(4) 1_555 1_555 1_555
C17 C21 C19 61.521(12) 1_555 1_555 1_555
C17 C21 N6 64.184(12) 1_555 1_555 1_555
C17 C21 C15 98.790(13) 1_555 1_555 1_555
C17 C21 C16 29.828(6) 1_555 1_555 1_555
C17 C21 C20 92.397(14) 1_555 1_555 1_555
C17 C21 N5 134.773(9) 1_555 1_555 1_555
C18 C21 C17 31.187(7) 1_555 1_555 1_555
C18 C21 C19 30.336(7) 1_555 1_555 1_555
C18 C21 N6 95.369(13) 1_555 1_555 1_555
C18 C21 C15 129.966(10) 1_555 1_555 1_555
C18 C21 C16 61.004(11) 1_555 1_555 1_555
C18 C21 C20 61.213(12) 1_555 1_555 1_555
C18 C21 N5 165.519(3) 1_555 1_555 1_555
Zn2 C21 C18 156.1(13) 1_555 1_555 1_555
Zn2 C21 C17 171.1(14) 1_555 1_555 1_555
Zn2 C21 C19 126.0(13) 1_555 1_555 1_555
Zn2 C21 N6 108.1(13) 1_555 1_555 1_555
Zn2 C21 C15 73.7(13) 1_555 1_555 1_555
Zn2 C21 C16 142.4(13) 1_555 1_555 1_555
Zn2 C21 C20 95.2(13) 1_555 1_555 1_555
Zn2 C21 N5 38.3(12) 1_555 1_555 1_555
N7 C22 N8 118.100(9) 1_555 1_555 1_555
C23 C22 N7 78.974(11) 1_555 1_555 1_555
C23 C22 N8 39.143(7) 1_555 1_555 1_555
C28 C22 C23 40.025(7) 1_555 1_555 1_555
C28 C22 N7 38.978(7) 1_555 1_555 1_555
C28 C22 N8 79.167(10) 1_555 1_555 1_555
Zn3 C22 C28 112(2) 1_555 1_555 1_555
Zn3 C22 C23 73(2) 1_555 1_555 1_555
Zn3 C22 N7 150(2) 1_555 1_555 1_555
Zn3 C22 N8 34(2) 1_555 1_555 1_555
Zn2 C22 Zn3 171(2) 1_555 1_555 1_555
Zn2 C22 C28 68.6(12) 1_555 1_555 1_555
Zn2 C22 C23 108.6(12) 1_555 1_555 1_555
Zn2 C22 N7 29.7(12) 1_555 1_555 1_555
Zn2 C22 N8 147.7(12) 1_555 1_555 1_555
N7 C28 C27 129.313(8) 1_555 1_555 1_555
C23 C28 N7 106.244(11) 1_555 1_555 1_555
C23 C28 C27 124.441(9) 1_555 1_555 1_555
C22 C28 C23 67.521(10) 1_555 1_555 1_555
C22 C28 N7 38.764(7) 1_555 1_555 1_555
C22 C28 C27 167.980(2) 1_555 1_555 1_555
N8 C28 C22 33.598(6) 1_555 1_555 1_555
N8 C28 C23 33.923(6) 1_555 1_555 1_555
N8 C28 N7 72.339(11) 1_555 1_555 1_555
N8 C28 C27 158.341(4) 1_555 1_555 1_555
C26 C28 N8 125.387(9) 1_555 1_555 1_555
C26 C28 C22 158.893(4) 1_555 1_555 1_555
C26 C28 C23 91.502(12) 1_555 1_555 1_555
C26 C28 N7 162.245(3) 1_555 1_555 1_555
C26 C28 C27 32.954(6) 1_555 1_555 1_555
C24 C28 C26 61.367(10) 1_555 1_555 1_555
C24 C28 N8 64.038(10) 1_555 1_555 1_555
C24 C28 C22 97.628(11) 1_555 1_555 1_555
C24 C28 C23 30.135(6) 1_555 1_555 1_555
C24 C28 N7 136.375(8) 1_555 1_555 1_555
C24 C28 C27 94.312(11) 1_555 1_555 1_555
C25 C28 C24 30.469(6) 1_555 1_555 1_555
C25 C28 C26 30.902(6) 1_555 1_555 1_555
C25 C28 N8 94.504(11) 1_555 1_555 1_555
C25 C28 C22 128.084(8) 1_555 1_555 1_555
C25 C28 C23 60.601(10) 1_555 1_555 1_555
C25 C28 N7 166.843(2) 1_555 1_555 1_555
C25 C28 C27 63.843(10) 1_555 1_555 1_555
Zn2 C28 C25 162.5(14) 1_555 1_555 1_555
Zn2 C28 C24 167.0(14) 1_555 1_555 1_555
Zn2 C28 C26 131.6(14) 1_555 1_555 1_555
Zn2 C28 N8 103.0(14) 1_555 1_555 1_555
Zn2 C28 C22 69.4(14) 1_555 1_555 1_555
Zn2 C28 C23 136.9(14) 1_555 1_555 1_555
Zn2 C28 N7 30.7(14) 1_555 1_555 1_555
Zn2 C28 C27 98.7(14) 1_555 1_555 1_555
C26 C27 C28 114.690(10) 1_555 1_555 1_555
C25 C27 C26 29.005(6) 1_555 1_555 1_555
C25 C27 C28 85.710(11) 1_555 1_555 1_555
N7 C27 C25 111.136(10) 1_555 1_555 1_555
N7 C27 C26 140.106(7) 1_555 1_555 1_555
N7 C27 C28 25.425(5) 1_555 1_555 1_555
C23 C27 N7 54.000(9) 1_555 1_555 1_555
C23 C27 C25 57.137(9) 1_555 1_555 1_555
C23 C27 C26 86.128(11) 1_555 1_555 1_555
C23 C27 C28 28.576(5) 1_555 1_555 1_555
C24 C27 C23 29.063(5) 1_555 1_555 1_555
C24 C27 N7 83.062(11) 1_555 1_555 1_555
C24 C27 C25 28.074(5) 1_555 1_555 1_555
C24 C27 C26 57.067(10) 1_555 1_555 1_555
C24 C27 C28 57.637(9) 1_555 1_555 1_555
C27 C26 C25 121.810(10) 1_555 1_555 1_555
C28 C26 C27 32.356(6) 1_555 1_555 1_555
C28 C26 C25 89.480(12) 1_555 1_555 1_555
C24 C26 C28 62.035(10) 1_555 1_555 1_555
C24 C26 C27 94.382(11) 1_555 1_555 1_555
C24 C26 C25 27.453(5) 1_555 1_555 1_555
C23 C26 C24 30.618(6) 1_555 1_555 1_555
C23 C26 C28 31.417(6) 1_555 1_555 1_555
C23 C26 C27 63.766(10) 1_555 1_555 1_555
C23 C26 C25 58.065(9) 1_555 1_555 1_555
C26 C25 C24 124.860(9) 1_555 1_555 1_555
C23 C25 C26 91.959(12) 1_555 1_555 1_555
C23 C25 C24 32.913(6) 1_555 1_555 1_555
C27 C25 C23 62.789(10) 1_555 1_555 1_555
C27 C25 C26 29.185(6) 1_555 1_555 1_555
C27 C25 C24 95.701(11) 1_555 1_555 1_555
C28 C25 C27 30.447(6) 1_555 1_555 1_555
C28 C25 C23 32.344(6) 1_555 1_555 1_555
C28 C25 C26 59.618(10) 1_555 1_555 1_555
C28 C25 C24 65.254(10) 1_555 1_555 1_555
C23 C24 C25 115.170(10) 1_555 1_555 1_555
C26 C24 C23 87.495(11) 1_555 1_555 1_555
C26 C24 C25 27.687(5) 1_555 1_555 1_555
C28 C24 C26 56.598(9) 1_555 1_555 1_555
C28 C24 C23 30.897(6) 1_555 1_555 1_555
C28 C24 C25 84.277(11) 1_555 1_555 1_555
N8 C24 C28 54.508(9) 1_555 1_555 1_555
N8 C24 C26 111.092(11) 1_555 1_555 1_555
N8 C24 C23 23.636(4) 1_555 1_555 1_555
N8 C24 C25 138.778(7) 1_555 1_555 1_555
C27 C24 N8 82.558(11) 1_555 1_555 1_555
C27 C24 C28 28.052(5) 1_555 1_555 1_555
C27 C24 C26 28.551(5) 1_555 1_555 1_555
C27 C24 C23 58.946(10) 1_555 1_555 1_555
C27 C24 C25 56.225(9) 1_555 1_555 1_555
C24 C23 N8 131.560(8) 1_555 1_555 1_555
C28 C23 C24 118.968(10) 1_555 1_555 1_555
C28 C23 N8 109.402(11) 1_555 1_555 1_555
C22 C23 C28 72.455(11) 1_555 1_555 1_555
C22 C23 C24 168.335(2) 1_555 1_555 1_555
C22 C23 N8 36.947(6) 1_555 1_555 1_555
N7 C23 C22 36.608(7) 1_555 1_555 1_555
N7 C23 C28 35.874(7) 1_555 1_555 1_555
N7 C23 C24 154.836(5) 1_555 1_555 1_555
N7 C23 N8 73.547(10) 1_555 1_555 1_555
C25 C23 N7 122.929(9) 1_555 1_555 1_555
C25 C23 C22 159.409(4) 1_555 1_555 1_555
C25 C23 C28 87.055(12) 1_555 1_555 1_555
C25 C23 C24 31.917(6) 1_555 1_555 1_555
C25 C23 N8 163.407(3) 1_555 1_555 1_555
C27 C23 C25 60.074(10) 1_555 1_555 1_555
C27 C23 N7 62.856(10) 1_555 1_555 1_555
C27 C23 C22 99.431(11) 1_555 1_555 1_555
C27 C23 C28 26.983(5) 1_555 1_555 1_555
C27 C23 C24 91.990(11) 1_555 1_555 1_555
C27 C23 N8 136.374(8) 1_555 1_555 1_555
C26 C23 C27 30.106(6) 1_555 1_555 1_555
C26 C23 C25 29.975(6) 1_555 1_555 1_555
C26 C23 N7 92.954(11) 1_555 1_555 1_555
C26 C23 C22 129.483(8) 1_555 1_555 1_555
C26 C23 C28 57.081(9) 1_555 1_555 1_555
C26 C23 C24 61.887(10) 1_555 1_555 1_555
C26 C23 N8 166.297(3) 1_555 1_555 1_555
Zn3 C23 C26 164.3(16) 1_555 1_555 1_555
Zn3 C23 C27 164.1(19) 1_555 1_555 1_555
Zn3 C23 C25 134.8(16) 1_555 1_555 1_555
Zn3 C23 N7 102.1(17) 1_555 1_555 1_555
Zn3 C23 C22 65.8(16) 1_555 1_555 1_555
Zn3 C23 C28 137.8(17) 1_555 1_555 1_555
Zn3 C23 C24 103.0(17) 1_555 1_555 1_555
Zn3 C23 N8 29.3(16) 1_555 1_555 1_555
N9 C29 N10 116.900(12) 1_555 1_555 1_555
C35 C29 N9 39.830(7) 1_555 1_555 1_555
C35 C29 N10 77.089(13) 1_555 1_555 1_555
C30 C29 C35 38.871(9) 1_555 1_555 1_555
C30 C29 N9 78.682(12) 1_555 1_555 1_555
C30 C29 N10 38.358(7) 1_555 1_555 1_555
Zn1 C29 C30 71.8(14) 2_766 1_555 1_555
Zn1 C29 C35 107.8(13) 2_766 1_555 1_555
Zn1 C29 N9 143.7(15) 2_766 1_555 1_555
Zn1 C29 N10 36.0(17) 2_766 1_555 1_555
Zn3 C29 Zn1 170(2) 1_555 1_555 2_766
Zn3 C29 C30 111.9(10) 1_555 1_555 1_555
Zn3 C29 C35 73.9(10) 1_555 1_555 1_555
Zn3 C29 N9 35.2(10) 1_555 1_555 1_555
Zn3 C29 N10 149.8(10) 1_555 1_555 1_555
C2 C3 C4 117.630(8) 1_555 1_555 1_555
C5 C3 C2 87.537(9) 1_555 1_555 1_555
C5 C3 C4 30.151(4) 1_555 1_555 1_555
C7 C3 C5 59.587(7) 1_555 1_555 1_555
C7 C3 C2 27.955(4) 1_555 1_555 1_555
C7 C3 C4 89.707(9) 1_555 1_555 1_555
N2 C3 C7 52.770(7) 1_555 1_555 1_555
N2 C3 C5 112.357(8) 1_555 1_555 1_555
N2 C3 C2 24.826(4) 1_555 1_555 1_555
N2 C3 C4 142.453(5) 1_555 1_555 1_555
C6 C3 N2 81.543(9) 1_555 1_555 1_555
C6 C3 C7 28.774(4) 1_555 1_555 1_555
C6 C3 C5 30.816(4) 1_555 1_555 1_555
C6 C3 C2 56.729(7) 1_555 1_555 1_555
C6 C3 C4 60.955(8) 1_555 1_555 1_555
C34 C35 N9 129.324(10) 1_555 1_555 1_555
C30 C35 C34 121.408(11) 1_555 1_555 1_555
C30 C35 N9 109.268(10) 1_555 1_555 1_555
C29 C35 C30 71.802(11) 1_555 1_555 1_555
C29 C35 C34 166.708(3) 1_555 1_555 1_555
C29 C35 N9 37.493(8) 1_555 1_555 1_555
N10 C35 C29 35.081(6) 1_555 1_555 1_555
N10 C35 C30 36.851(8) 1_555 1_555 1_555
N10 C35 C34 157.898(4) 1_555 1_555 1_555
N10 C35 N9 72.565(12) 1_555 1_555 1_555
C33 C35 N10 125.758(9) 1_555 1_555 1_555
C33 C35 C29 160.754(4) 1_555 1_555 1_555
C33 C35 C30 88.968(11) 1_555 1_555 1_555
C33 C35 C34 32.522(7) 1_555 1_555 1_555
C33 C35 N9 161.629(5) 1_555 1_555 1_555
C31 C35 C33 60.299(11) 1_555 1_555 1_555
C31 C35 N10 65.502(13) 1_555 1_555 1_555
C31 C35 C29 100.465(13) 1_555 1_555 1_555
C31 C35 C30 28.670(6) 1_555 1_555 1_555
C31 C35 C34 92.769(14) 1_555 1_555 1_555
C31 C35 N9 137.892(8) 1_555 1_555 1_555
C32 C35 C31 29.633(5) 1_555 1_555 1_555
C32 C35 C33 30.672(7) 1_555 1_555 1_555
C32 C35 N10 95.127(13) 1_555 1_555 1_555
C32 C35 C29 130.085(11) 1_555 1_555 1_555
C32 C35 C30 58.302(9) 1_555 1_555 1_555
C32 C35 C34 63.174(12) 1_555 1_555 1_555
C32 C35 N9 167.292(3) 1_555 1_555 1_555
Zn3 C35 C32 160.1(10) 1_555 1_555 1_555
Zn3 C35 C31 161.2(11) 1_555 1_555 1_555
Zn3 C35 C33 132.7(9) 1_555 1_555 1_555
Zn3 C35 N10 100.5(9) 1_555 1_555 1_555
Zn3 C35 C29 65.7(9) 1_555 1_555 1_555
Zn3 C35 C30 135.7(9) 1_555 1_555 1_555
Zn3 C35 C34 101.6(9) 1_555 1_555 1_555
Zn3 C35 N9 29.3(9) 1_555 1_555 1_555
C35 C34 C33 114.750(12) 1_555 1_555 1_555
C30 C34 C35 29.484(5) 1_555 1_555 1_555
C30 C34 C33 85.346(12) 1_555 1_555 1_555
C32 C34 C30 56.944(12) 1_555 1_555 1_555
C32 C34 C35 86.384(14) 1_555 1_555 1_555
C32 C34 C33 28.407(5) 1_555 1_555 1_555
N9 C34 C32 111.559(12) 1_555 1_555 1_555
N9 C34 C30 54.689(9) 1_555 1_555 1_555
N9 C34 C35 25.206(5) 1_555 1_555 1_555
N9 C34 C33 139.857(9) 1_555 1_555 1_555
C31 C34 N9 82.641(11) 1_555 1_555 1_555
C31 C34 C32 28.980(6) 1_555 1_555 1_555
C31 C34 C30 27.971(6) 1_555 1_555 1_555
C31 C34 C35 57.440(11) 1_555 1_555 1_555
C31 C34 C33 57.387(9) 1_555 1_555 1_555
C32 C33 C34 123.510(9) 1_555 1_555 1_555
C35 C33 C32 90.824(11) 1_555 1_555 1_555
C35 C33 C34 32.728(7) 1_555 1_555 1_555
C31 C33 C35 60.337(10) 1_555 1_555 1_555
C31 C33 C32 30.497(7) 1_555 1_555 1_555
C31 C33 C34 93.013(13) 1_555 1_555 1_555
C30 C33 C31 29.003(5) 1_555 1_555 1_555
C30 C33 C35 31.335(6) 1_555 1_555 1_555
C30 C33 C32 59.495(11) 1_555 1_555 1_555
C30 C33 C34 64.023(12) 1_555 1_555 1_555
C33 C32 C31 117.930(11) 1_555 1_555 1_555
C30 C32 C33 89.402(11) 1_555 1_555 1_555
C30 C32 C31 28.537(6) 1_555 1_555 1_555
C34 C32 C30 61.324(11) 1_555 1_555 1_555
C34 C32 C33 28.083(6) 1_555 1_555 1_555
C34 C32 C31 89.848(14) 1_555 1_555 1_555
C35 C32 C34 30.442(5) 1_555 1_555 1_555
C35 C32 C30 30.905(7) 1_555 1_555 1_555
C35 C32 C33 58.504(9) 1_555 1_555 1_555
C35 C32 C31 59.442(12) 1_555 1_555 1_555
C32 C31 C30 121.900(12) 1_555 1_555 1_555
C33 C31 C32 31.573(6) 1_555 1_555 1_555
C33 C31 C30 90.337(12) 1_555 1_555 1_555
C35 C31 C33 59.363(12) 1_555 1_555 1_555
C35 C31 C32 90.926(14) 1_555 1_555 1_555
C35 C31 C30 30.975(6) 1_555 1_555 1_555
N10 C31 C35 54.302(10) 1_555 1_555 1_555
N10 C31 C33 113.631(10) 1_555 1_555 1_555
N10 C31 C32 145.202(7) 1_555 1_555 1_555
N10 C31 C30 23.353(6) 1_555 1_555 1_555
C34 C31 N10 84.031(11) 1_555 1_555 1_555
C34 C31 C35 29.791(6) 1_555 1_555 1_555
C34 C31 C33 29.600(7) 1_555 1_555 1_555
C34 C31 C32 61.173(11) 1_555 1_555 1_555
C34 C31 C30 60.750(10) 1_555 1_555 1_555
N10 C30 C31 134.380(10) 1_555 1_555 1_555
C35 C30 N10 105.198(11) 1_555 1_555 1_555
C35 C30 C31 120.355(9) 1_555 1_555 1_555
C29 C30 C35 69.327(10) 1_555 1_555 1_555
C29 C30 N10 36.072(8) 1_555 1_555 1_555
C29 C30 C31 170.247(2) 1_555 1_555 1_555
N9 C30 C29 34.415(7) 1_555 1_555 1_555
N9 C30 C35 34.930(7) 1_555 1_555 1_555
N9 C30 N10 70.414(13) 1_555 1_555 1_555
N9 C30 C31 155.206(5) 1_555 1_555 1_555
C32 C30 N9 125.670(11) 1_555 1_555 1_555
C32 C30 C29 160.069(5) 1_555 1_555 1_555
C32 C30 C35 90.793(11) 1_555 1_555 1_555
C32 C30 N10 163.833(4) 1_555 1_555 1_555
C32 C30 C31 29.563(7) 1_555 1_555 1_555
C34 C30 C32 61.731(10) 1_555 1_555 1_555
C34 C30 N9 64.038(12) 1_555 1_555 1_555
C34 C30 C29 98.424(12) 1_555 1_555 1_555
C34 C30 C35 29.108(7) 1_555 1_555 1_555
C34 C30 N10 134.133(8) 1_555 1_555 1_555
C34 C30 C31 91.279(12) 1_555 1_555 1_555
C33 C30 C34 30.631(6) 1_555 1_555 1_555
C33 C30 C32 31.103(6) 1_555 1_555 1_555
C33 C30 N9 94.604(14) 1_555 1_555 1_555
C33 C30 C29 129.018(10) 1_555 1_555 1_555
C33 C30 C35 59.697(11) 1_555 1_555 1_555
C33 C30 N10 164.634(3) 1_555 1_555 1_555
C33 C30 C31 60.661(12) 1_555 1_555 1_555
Zn1 C30 C33 156.6(18) 2_766 1_555 1_555
Zn1 C30 C34 152(2) 2_766 1_555 1_555
Zn1 C30 C32 133.5(11) 2_766 1_555 1_555
Zn1 C30 N9 97.5(12) 2_766 1_555 1_555
Zn1 C30 C29 65.1(11) 2_766 1_555 1_555
Zn1 C30 C35 129.2(14) 2_766 1_555 1_555
Zn1 C30 N10 31.6(12) 2_766 1_555 1_555
Zn1 C30 C31 106.3(11) 2_766 1_555 1_555
N12 C36 N11 111.690(13) 1_555 1_555 1_555
C42 C36 N12 74.473(13) 1_555 1_555 1_555
C42 C36 N11 37.250(7) 1_555 1_555 1_555
C37 C36 C42 37.059(8) 1_555 1_555 1_555
C37 C36 N12 37.415(8) 1_555 1_555 1_555
C37 C36 N11 74.282(12) 1_555 1_555 1_555
Zn3 C36 C37 116.3(11) 1_555 1_555 1_555
Zn3 C36 C42 79.3(11) 1_555 1_555 1_555
Zn3 C36 N12 153.5(11) 1_555 1_555 1_555
Zn3 C36 N11 42.1(12) 1_555 1_555 1_555
Zn2 C36 Zn3 166.8(19) 2_655 1_555 1_555
Zn2 C36 C37 76.5(18) 2_655 1_555 1_555
Zn2 C36 C42 113.5(18) 2_655 1_555 1_555
Zn2 C36 N12 39.1(18) 2_655 1_555 1_555
Zn2 C36 N11 150.8(18) 2_655 1_555 1_555
N7 C36 Zn2 37.4(9) 2_655 1_555 2_655
N7 C36 Zn3 131.5(18) 2_655 1_555 1_555
N7 C36 C37 111.0(18) 2_655 1_555 1_555
N7 C36 C42 145.9(18) 2_655 1_555 1_555
N7 C36 N12 74.8(18) 2_655 1_555 1_555
N7 C36 N11 166(3) 2_655 1_555 1_555
C42 C37 C38 119.706(11) 1_555 1_555 1_555
N12 C37 C42 104.648(12) 1_555 1_555 1_555
N12 C37 C38 135.640(10) 1_555 1_555 1_555
C36 C37 N12 34.705(8) 1_555 1_555 1_555
C36 C37 C42 69.945(11) 1_555 1_555 1_555
C36 C37 C38 170.343(2) 1_555 1_555 1_555
N11 C37 C36 33.194(7) 1_555 1_555 1_555
N11 C37 N12 67.895(13) 1_555 1_555 1_555
N11 C37 C42 36.775(8) 1_555 1_555 1_555
N11 C37 C38 156.464(5) 1_555 1_555 1_555
C41 C37 N11 67.829(12) 1_555 1_555 1_555
C41 C37 C36 101.020(12) 1_555 1_555 1_555
C41 C37 N12 135.724(8) 1_555 1_555 1_555
C41 C37 C42 31.092(7) 1_555 1_555 1_555
C41 C37 C38 88.636(13) 1_555 1_555 1_555
C39 C37 C41 59.336(10) 1_555 1_555 1_555
C39 C37 N11 127.164(11) 1_555 1_555 1_555
C39 C37 C36 160.356(5) 1_555 1_555 1_555
C39 C37 N12 164.939(3) 1_555 1_555 1_555
C39 C37 C42 90.412(12) 1_555 1_555 1_555
C39 C37 C38 29.300(7) 1_555 1_555 1_555
C40 C37 C39 30.025(6) 1_555 1_555 1_555
C40 C37 C41 29.312(6) 1_555 1_555 1_555
C40 C37 N11 97.140(14) 1_555 1_555 1_555
C40 C37 C36 130.332(10) 1_555 1_555 1_555
C40 C37 N12 165.032(3) 1_555 1_555 1_555
C40 C37 C42 60.398(12) 1_555 1_555 1_555
C40 C37 C38 59.324(12) 1_555 1_555 1_555
C39 C38 C37 121.463(11) 1_555 1_555 1_555
C40 C38 C39 30.478(6) 1_555 1_555 1_555
C40 C38 C37 90.985(13) 1_555 1_555 1_555
C42 C38 C40 60.480(12) 1_555 1_555 1_555
C42 C38 C39 90.953(14) 1_555 1_555 1_555
C42 C38 C37 30.516(6) 1_555 1_555 1_555
N12 C38 C42 53.105(10) 1_555 1_555 1_555
N12 C38 C40 113.575(11) 1_555 1_555 1_555
N12 C38 C39 144.053(8) 1_555 1_555 1_555
N12 C38 C37 22.591(5) 1_555 1_555 1_555
C41 C38 N12 83.684(12) 1_555 1_555 1_555
C41 C38 C42 30.588(6) 1_555 1_555 1_555
C41 C38 C40 29.893(7) 1_555 1_555 1_555
C41 C38 C39 60.370(11) 1_555 1_555 1_555
C41 C38 C37 61.093(11) 1_555 1_555 1_555
C40 C39 C38 119.314(11) 1_555 1_555 1_555
C41 C39 C40 30.030(6) 1_555 1_555 1_555
C41 C39 C38 89.286(14) 1_555 1_555 1_555
C37 C39 C41 60.049(11) 1_555 1_555 1_555
C37 C39 C40 90.077(12) 1_555 1_555 1_555
C37 C39 C38 29.237(6) 1_555 1_555 1_555
C42 C39 C37 30.242(7) 1_555 1_555 1_555
C42 C39 C41 29.815(6) 1_555 1_555 1_555
C42 C39 C40 59.845(10) 1_555 1_555 1_555
C42 C39 C38 59.476(12) 1_555 1_555 1_555
C5 C4 C3 120.530(7) 1_555 1_555 1_555
C2 C4 C5 88.699(9) 1_555 1_555 1_555
C2 C4 C3 31.889(5) 1_555 1_555 1_555
C6 C4 C2 57.703(7) 1_555 1_555 1_555
C6 C4 C5 30.998(5) 1_555 1_555 1_555
C6 C4 C3 89.556(9) 1_555 1_555 1_555
C7 C4 C6 28.747(4) 1_555 1_555 1_555
C7 C4 C2 28.958(4) 1_555 1_555 1_555
C7 C4 C5 59.744(8) 1_555 1_555 1_555
C7 C4 C3 60.831(7) 1_555 1_555 1_555
C39 C40 C41 119.217(11) 1_555 1_555 1_555
C38 C40 C39 30.208(7) 1_555 1_555 1_555
C38 C40 C41 89.011(13) 1_555 1_555 1_555
C42 C40 C38 60.113(10) 1_555 1_555 1_555
C42 C40 C39 90.317(12) 1_555 1_555 1_555
C42 C40 C41 28.900(7) 1_555 1_555 1_555
C37 C40 C42 30.428(6) 1_555 1_555 1_555
C37 C40 C38 29.691(6) 1_555 1_555 1_555
C37 C40 C39 59.899(11) 1_555 1_555 1_555
C37 C40 C41 59.321(12) 1_555 1_555 1_555
C42 C41 C40 122.870(11) 1_555 1_555 1_555
C39 C41 C42 92.117(14) 1_555 1_555 1_555
C39 C41 C40 30.754(6) 1_555 1_555 1_555
C37 C41 C39 60.615(12) 1_555 1_555 1_555
C37 C41 C42 31.518(6) 1_555 1_555 1_555
C37 C41 C40 91.367(13) 1_555 1_555 1_555
N11 C41 C37 53.581(10) 1_555 1_555 1_555
N11 C41 C39 114.195(12) 1_555 1_555 1_555
N11 C41 C42 22.116(5) 1_555 1_555 1_555
N11 C41 C40 144.942(8) 1_555 1_555 1_555
C38 C41 N11 83.852(12) 1_555 1_555 1_555
C38 C41 C37 30.271(7) 1_555 1_555 1_555
C38 C41 C39 30.344(6) 1_555 1_555 1_555
C38 C41 C42 61.778(12) 1_555 1_555 1_555
C38 C41 C40 61.096(11) 1_555 1_555 1_555
N11 C42 C41 136.040(9) 1_555 1_555 1_555
C37 C42 N11 106.430(12) 1_555 1_555 1_555
C37 C42 C41 117.390(12) 1_555 1_555 1_555
C36 C42 C37 72.996(12) 1_555 1_555 1_555
C36 C42 N11 33.473(7) 1_555 1_555 1_555
C36 C42 C41 169.454(2) 1_555 1_555 1_555
N12 C42 C36 35.034(7) 1_555 1_555 1_555
N12 C42 C37 37.963(8) 1_555 1_555 1_555
N12 C42 N11 68.489(12) 1_555 1_555 1_555
N12 C42 C41 155.324(5) 1_555 1_555 1_555
C38 C42 N12 67.739(13) 1_555 1_555 1_555
C38 C42 C36 102.773(13) 1_555 1_555 1_555
C38 C42 C37 29.778(6) 1_555 1_555 1_555
C38 C42 N11 136.199(9) 1_555 1_555 1_555
C38 C42 C41 87.634(14) 1_555 1_555 1_555
C40 C42 C38 59.407(11) 1_555 1_555 1_555
C40 C42 N12 127.134(10) 1_555 1_555 1_555
C40 C42 C36 162.140(4) 1_555 1_555 1_555
C40 C42 C37 89.174(12) 1_555 1_555 1_555
C40 C42 N11 164.171(4) 1_555 1_555 1_555
C40 C42 C41 28.230(6) 1_555 1_555 1_555
C39 C42 C40 29.838(7) 1_555 1_555 1_555
C39 C42 C38 29.571(6) 1_555 1_555 1_555
C39 C42 N12 97.309(13) 1_555 1_555 1_555
C39 C42 C36 132.342(10) 1_555 1_555 1_555
C39 C42 C37 59.346(10) 1_555 1_555 1_555
C39 C42 N11 165.673(4) 1_555 1_555 1_555
C39 C42 C41 58.068(11) 1_555 1_555 1_555
C6 C5 C4 118.500(8) 1_555 1_555 1_555
C7 C5 C6 28.543(4) 1_555 1_555 1_555
C7 C5 C4 89.957(9) 1_555 1_555 1_555
C3 C5 C7 60.668(8) 1_555 1_555 1_555
C3 C5 C6 89.204(9) 1_555 1_555 1_555
C3 C5 C4 29.319(4) 1_555 1_555 1_555
C2 C5 C3 31.256(5) 1_555 1_555 1_555
C2 C5 C7 29.415(4) 1_555 1_555 1_555
C2 C5 C6 57.956(7) 1_555 1_555 1_555
C2 C5 C4 60.546(8) 1_555 1_555 1_555
C5 C6 C7 120.890(7) 1_555 1_555 1_555
C2 C6 C5 90.783(9) 1_555 1_555 1_555
C2 C6 C7 30.110(5) 1_555 1_555 1_555
C4 C6 C2 60.282(7) 1_555 1_555 1_555
C4 C6 C5 30.502(5) 1_555 1_555 1_555
C4 C6 C7 90.388(9) 1_555 1_555 1_555
N1 C6 C4 114.856(8) 1_555 1_555 1_555
N1 C6 C2 54.588(7) 1_555 1_555 1_555
N1 C6 C5 145.355(5) 1_555 1_555 1_555
N1 C6 C7 24.479(4) 1_555 1_555 1_555
C3 C6 N1 85.399(9) 1_555 1_555 1_555
C3 C6 C4 29.489(4) 1_555 1_555 1_555
C3 C6 C2 30.811(4) 1_555 1_555 1_555
C3 C6 C5 59.980(8) 1_555 1_555 1_555
C3 C6 C7 60.921(8) 1_555 1_555 1_555
C2 C7 C6 120.019(8) 1_555 1_555 1_555
N1 C7 C2 108.043(9) 1_555 1_555 1_555
N1 C7 C6 131.936(6) 1_555 1_555 1_555
C1 C7 N1 35.954(5) 1_555 1_555 1_555
C1 C7 C2 72.122(8) 1_555 1_555 1_555
C1 C7 C6 167.8192(18) 1_555 1_555 1_555
N2 C7 C1 35.342(5) 1_555 1_555 1_555
N2 C7 N1 71.278(8) 1_555 1_555 1_555
N2 C7 C2 36.781(5) 1_555 1_555 1_555
N2 C7 C6 156.781(4) 1_555 1_555 1_555
C5 C7 N2 126.231(7) 1_555 1_555 1_555
C5 C7 C1 161.567(3) 1_555 1_555 1_555
C5 C7 N1 162.476(3) 1_555 1_555 1_555
C5 C7 C2 89.455(9) 1_555 1_555 1_555
C5 C7 C6 30.567(4) 1_555 1_555 1_555
C3 C7 C5 59.745(8) 1_555 1_555 1_555
C3 C7 N2 66.486(8) 1_555 1_555 1_555
C3 C7 C1 101.826(9) 1_555 1_555 1_555
C3 C7 N1 137.758(6) 1_555 1_555 1_555
C3 C7 C2 29.715(4) 1_555 1_555 1_555
C3 C7 C6 90.305(9) 1_555 1_555 1_555
C4 C7 C3 29.462(4) 1_555 1_555 1_555
C4 C7 C5 30.298(4) 1_555 1_555 1_555
C4 C7 N2 95.940(9) 1_555 1_555 1_555
C4 C7 C1 131.282(6) 1_555 1_555 1_555
C4 C7 N1 167.135(2) 1_555 1_555 1_555
C4 C7 C2 59.159(8) 1_555 1_555 1_555
C4 C7 C6 60.866(8) 1_555 1_555 1_555
Zn1 C7 C4 158.6(12) 1_555 1_555 1_555
Zn1 C7 C3 164.8(13) 1_555 1_555 1_555
Zn1 C7 C5 129.9(13) 1_555 1_555 1_555
Zn1 C7 N2 102.7(14) 1_555 1_555 1_555
Zn1 C7 C1 68.0(13) 1_555 1_555 1_555
Zn1 C7 N1 33.6(12) 1_555 1_555 1_555
Zn1 C7 C2 138.6(14) 1_555 1_555 1_555
Zn1 C7 C6 99.9(13) 1_555 1_555 1_555
N3 C8 N4 116.390(10) 1_555 1_555 1_555
C14 C8 N3 39.376(8) 1_555 1_555 1_555
C14 C8 N4 77.023(10) 1_555 1_555 1_555
C9 C8 C14 39.134(7) 1_555 1_555 1_555
C9 C8 N3 78.505(13) 1_555 1_555 1_555
C9 C8 N4 37.939(7) 1_555 1_555 1_555
Zn1 C8 C9 119.7(9) 1_555 1_555 1_555
Zn1 C8 C14 81.5(10) 1_555 1_555 1_555
Zn1 C8 N3 43.0(11) 1_555 1_555 1_555
Zn1 C8 N4 156.5(8) 1_555 1_555 1_555
Zn2 C8 Zn1 161.7(19) 1_555 1_555 1_555
Zn2 C8 C9 67.6(17) 1_555 1_555 1_555
Zn2 C8 C14 106.5(17) 1_555 1_555 1_555
Zn2 C8 N3 145.6(16) 1_555 1_555 1_555
Zn2 C8 N4 30.4(18) 1_555 1_555 1_555
C20 C8 Zn2 65.5(13) 1_555 1_555 1_555
C20 C8 Zn1 116.6(16) 1_555 1_555 1_555
C20 C8 C9 120.1(16) 1_555 1_555 1_555
C20 C8 C14 146(2) 1_555 1_555 1_555
C20 C8 N3 143(2) 1_555 1_555 1_555
C20 C8 N4 86.7(16) 1_555 1_555 1_555
N6 C8 C20 94.0(15) 2_666 1_555 1_555
N6 C8 Zn2 126.2(19) 2_666 1_555 1_555
N6 C8 Zn1 37.7(13) 2_666 1_555 1_555
N6 C8 C9 144.5(15) 2_666 1_555 1_555
N6 C8 C14 114.4(15) 2_666 1_555 1_555
N6 C8 N3 79.4(17) 2_666 1_555 1_555
N6 C8 N4 151(2) 2_666 1_555 1_555
C10 C9 N4 134.270(8) 1_555 1_555 1_555
C14 C9 C10 119.266(12) 1_555 1_555 1_555
C14 C9 N4 106.464(12) 1_555 1_555 1_555
C8 C9 C14 70.135(13) 1_555 1_555 1_555
C8 C9 C10 170.3664(19) 1_555 1_555 1_555
C8 C9 N4 36.401(6) 1_555 1_555 1_555
N3 C9 C8 34.891(7) 1_555 1_555 1_555
N3 C9 C14 35.249(8) 1_555 1_555 1_555
N3 C9 C10 154.419(5) 1_555 1_555 1_555
N3 C9 N4 71.263(10) 1_555 1_555 1_555
C11 C9 N3 124.540(9) 1_555 1_555 1_555
C11 C9 C8 159.423(4) 1_555 1_555 1_555
C11 C9 C14 89.308(13) 1_555 1_555 1_555
C11 C9 C10 29.987(5) 1_555 1_555 1_555
C11 C9 N4 164.167(3) 1_555 1_555 1_555
C13 C9 C11 58.607(12) 1_555 1_555 1_555
C13 C9 N3 65.996(11) 1_555 1_555 1_555
C13 C9 C8 100.867(13) 1_555 1_555 1_555
C13 C9 C14 30.753(5) 1_555 1_555 1_555
C13 C9 C10 88.594(13) 1_555 1_555 1_555
C13 C9 N4 137.086(9) 1_555 1_555 1_555
C12 C9 C13 28.961(6) 1_555 1_555 1_555
C12 C9 C11 29.665(6) 1_555 1_555 1_555
C12 C9 N3 94.883(10) 1_555 1_555 1_555
C12 C9 C8 129.774(9) 1_555 1_555 1_555
C12 C9 C14 59.644(10) 1_555 1_555 1_555
C12 C9 C10 59.641(10) 1_555 1_555 1_555
C12 C9 N4 166.032(3) 1_555 1_555 1_555
Zn2 C9 C12 159.3(14) 1_555 1_555 1_555
Zn2 C9 C13 170.3(17) 1_555 1_555 1_555
Zn2 C9 C11 130.1(14) 1_555 1_555 1_555
Zn2 C9 N3 105.0(15) 1_555 1_555 1_555
Zn2 C9 C8 70.3(14) 1_555 1_555 1_555
Zn2 C9 C14 140.1(15) 1_555 1_555 1_555
Zn2 C9 C10 100.1(14) 1_555 1_555 1_555
Zn2 C9 N4 34.6(14) 1_555 1_555 1_555
C7 N1 C1 105.911(9) 1_555 1_555 1_555
Zn1 N1 C7 123.3(18) 1_555 1_555 1_555
Zn1 N1 C1 126(2) 1_555 1_555 1_555
N2 N1 Zn1 155(2) 1_555 1_555 1_555
N2 N1 C7 72.203(9) 1_555 1_555 1_555
N2 N1 C1 33.739(5) 1_555 1_555 1_555
C2 N1 N2 36.811(5) 1_555 1_555 1_555
C2 N1 Zn1 154.3(15) 1_555 1_555 1_555
C2 N1 C7 35.401(5) 1_555 1_555 1_555
C2 N1 C1 70.543(8) 1_555 1_555 1_555
C6 N1 C2 58.986(8) 1_555 1_555 1_555
C6 N1 N2 95.787(9) 1_555 1_555 1_555
C6 N1 Zn1 101.1(19) 1_555 1_555 1_555
C6 N1 C7 23.585(3) 1_555 1_555 1_555
C6 N1 C1 129.479(7) 1_555 1_555 1_555
N10 N1 C6 96(2) 2_766 1_555 1_555
N10 N1 C2 121.7(11) 2_766 1_555 1_555
N10 N1 N2 122(2) 2_766 1_555 1_555
N10 N1 Zn1 38.6(10) 2_766 1_555 1_555
N10 N1 C7 108.0(15) 2_766 1_555 1_555
N10 N1 C1 109(2) 2_766 1_555 1_555
C30 N10 C29 105.570(13) 1_555 1_555 1_555
Zn1 N10 C30 126.6(19) 2_766 1_555 1_555
Zn1 N10 C29 121(2) 2_766 1_555 1_555
C35 N10 Zn1 150(3) 1_555 1_555 2_766
C35 N10 C30 37.951(7) 1_555 1_555 1_555
C35 N10 C29 67.830(13) 1_555 1_555 1_555
N9 N10 C35 36.199(8) 1_555 1_555 1_555
N9 N10 Zn1 144(3) 1_555 1_555 2_766
N9 N10 C30 74.059(11) 1_555 1_555 1_555
N9 N10 C29 31.642(7) 1_555 1_555 1_555
C31 N10 N9 96.325(11) 1_555 1_555 1_555
C31 N10 C35 60.196(10) 1_555 1_555 1_555
C31 N10 Zn1 107.2(19) 1_555 1_555 2_766
C31 N10 C30 22.267(5) 1_555 1_555 1_555
C31 N10 C29 127.799(10) 1_555 1_555 1_555
N1 N10 C31 145.1(15) 2_766 1_555 1_555
N1 N10 N9 110.3(15) 2_766 1_555 1_555
N1 N10 C35 140.9(19) 2_766 1_555 1_555
N1 N10 Zn1 39.2(13) 2_766 1_555 2_766
N1 N10 C30 158(2) 2_766 1_555 1_555
N1 N10 C29 82.1(13) 2_766 1_555 1_555
N6 N10 N1 62.4(18) 1_655 1_555 2_766
N6 N10 C31 84.2(19) 1_655 1_555 1_555
N6 N10 N9 125(2) 1_655 1_555 1_555
N6 N10 C35 114.0(19) 1_655 1_555 1_555
N6 N10 Zn1 36.5(16) 1_655 1_555 2_766
N6 N10 C30 96.8(17) 1_655 1_555 1_555
N6 N10 C29 123(2) 1_655 1_555 1_555
C42 N11 C36 109.277(12) 1_555 1_555 1_555
Zn3 N11 C42 137.9(17) 1_555 1_555 1_555
Zn3 N11 C36 112.8(17) 1_555 1_555 1_555
N12 N11 Zn3 147.5(17) 1_555 1_555 1_555
N12 N11 C42 74.348(12) 1_555 1_555 1_555
N12 N11 C36 34.960(8) 1_555 1_555 1_555
C37 N11 N12 37.569(8) 1_555 1_555 1_555
C37 N11 Zn3 173.5(18) 1_555 1_555 1_555
C37 N11 C42 36.794(8) 1_555 1_555 1_555
C37 N11 C36 72.524(13) 1_555 1_555 1_555
C41 N11 C37 58.590(12) 1_555 1_555 1_555
C41 N11 N12 96.158(12) 1_555 1_555 1_555
C41 N11 Zn3 116.1(17) 1_555 1_555 1_555
C41 N11 C42 21.844(5) 1_555 1_555 1_555
C41 N11 C36 131.108(9) 1_555 1_555 1_555
N2 N11 C41 91.1(17) 1_545 1_555 1_555
N2 N11 C37 136.3(14) 1_545 1_555 1_555
N2 N11 N12 146.1(18) 1_545 1_555 1_555
N2 N11 Zn3 37.5(15) 1_545 1_555 1_555
N2 N11 C42 109.9(16) 1_545 1_555 1_555
N2 N11 C36 128.6(19) 1_545 1_555 1_555
C37 N12 C36 107.880(13) 1_555 1_555 1_555
Zn2 N12 C37 136(2) 2_655 1_555 1_555
Zn2 N12 C36 117(2) 2_655 1_555 1_555
N11 N12 Zn2 150(2) 1_555 1_555 2_655
N11 N12 C37 74.537(12) 1_555 1_555 1_555
N11 N12 C36 33.350(7) 1_555 1_555 1_555
C42 N12 N11 37.162(8) 1_555 1_555 1_555
C42 N12 Zn2 173(2) 1_555 1_555 2_655
C42 N12 C37 37.389(7) 1_555 1_555 1_555
C42 N12 C36 70.493(13) 1_555 1_555 1_555
C38 N12 C42 59.156(11) 1_555 1_555 1_555
C38 N12 N11 96.306(12) 1_555 1_555 1_555
C38 N12 Zn2 114(2) 1_555 1_555 2_655
C38 N12 C37 21.769(5) 1_555 1_555 1_555
C38 N12 C36 129.649(10) 1_555 1_555 1_555
N7 N12 C38 147.3(18) 2_655 1_555 1_555
N7 N12 C42 147(2) 2_655 1_555 1_555
N7 N12 N11 112.8(17) 2_655 1_555 1_555
N7 N12 Zn2 38.7(12) 2_655 1_555 2_655
N7 N12 C37 164(2) 2_655 1_555 1_555
N7 N12 C36 80.4(17) 2_655 1_555 1_555
C2 N2 C1 105.250(8) 1_555 1_555 1_555
Zn3 N2 C2 119(3) 1_565 1_555 1_555
Zn3 N2 C1 130(3) 1_565 1_555 1_555
N1 N2 Zn3 155(3) 1_555 1_555 1_565
N1 N2 C2 71.859(9) 1_555 1_555 1_555
N1 N2 C1 33.401(5) 1_555 1_555 1_555
C7 N2 N1 36.519(5) 1_555 1_555 1_555
C7 N2 Zn3 149(4) 1_555 1_555 1_565
C7 N2 C2 35.350(5) 1_555 1_555 1_555
C7 N2 C1 69.901(8) 1_555 1_555 1_555
C3 N2 C7 60.743(8) 1_555 1_555 1_555
C3 N2 N1 97.260(9) 1_555 1_555 1_555
C3 N2 Zn3 95(3) 1_555 1_555 1_565
C3 N2 C2 25.404(4) 1_555 1_555 1_555
C3 N2 C1 130.640(7) 1_555 1_555 1_555
N11 N2 C3 134(2) 1_565 1_555 1_555
N11 N2 C7 151(2) 1_565 1_555 1_555
N11 N2 N1 121.1(18) 1_565 1_555 1_555
N11 N2 Zn3 39.4(14) 1_565 1_555 1_565
N11 N2 C2 152(3) 1_565 1_555 1_555
N11 N2 C1 91.1(18) 1_565 1_555 1_555
N8 N2 N11 63.2(19) 1_565 1_555 1_565
N8 N2 C3 73(2) 1_565 1_555 1_555
N8 N2 C7 113(3) 1_565 1_555 1_555
N8 N2 N1 129(3) 1_565 1_555 1_555
N8 N2 Zn3 36.4(19) 1_565 1_555 1_565
N8 N2 C2 89(3) 1_565 1_555 1_555
N8 N2 C1 132(2) 1_565 1_555 1_555
C14 N3 C8 103.084(13) 1_555 1_555 1_555
Zn1 N3 C14 143.2(13) 1_555 1_555 1_555
Zn1 N3 C8 110.4(16) 1_555 1_555 1_555
N4 N3 Zn1 140.6(17) 1_555 1_555 1_555
N4 N3 C14 71.486(13) 1_555 1_555 1_555
N4 N3 C8 31.606(5) 1_555 1_555 1_555
C9 N3 N4 35.030(7) 1_555 1_555 1_555
C9 N3 Zn1 164.6(18) 1_555 1_555 1_555
C9 N3 C14 36.487(7) 1_555 1_555 1_555
C9 N3 C8 66.605(10) 1_555 1_555 1_555
C13 N3 C9 59.721(9) 1_555 1_555 1_555
C13 N3 N4 94.683(12) 1_555 1_555 1_555
C13 N3 Zn1 121.8(15) 1_555 1_555 1_555
C13 N3 C14 23.241(4) 1_555 1_555 1_555
C13 N3 C8 126.289(11) 1_555 1_555 1_555
C9 N4 C8 105.660(10) 1_555 1_555 1_555
Zn2 N4 C9 122(2) 1_555 1_555 1_555
Zn2 N4 C8 130(3) 1_555 1_555 1_555
C14 N4 Zn2 158(2) 1_555 1_555 1_555
C14 N4 C9 37.753(8) 1_555 1_555 1_555
C14 N4 C8 67.983(10) 1_555 1_555 1_555
N3 N4 C14 35.985(6) 1_555 1_555 1_555
N3 N4 Zn2 160(3) 1_555 1_555 1_555
N3 N4 C9 73.707(11) 1_555 1_555 1_555
N3 N4 C8 32.004(7) 1_555 1_555 1_555
C10 N4 N3 96.734(13) 1_555 1_555 1_555
C10 N4 C14 60.792(12) 1_555 1_555 1_555
C10 N4 Zn2 100(2) 1_555 1_555 1_555
C10 N4 C9 23.039(5) 1_555 1_555 1_555
C10 N4 C8 128.642(9) 1_555 1_555 1_555
N5 N4 C10 136.9(18) 1_555 1_555 1_555
N5 N4 N3 122.4(18) 1_555 1_555 1_555
N5 N4 C14 155(2) 1_555 1_555 1_555
N5 N4 Zn2 38.7(12) 1_555 1_555 1_555
N5 N4 C9 157(2) 1_555 1_555 1_555
N5 N4 C8 91.2(18) 1_555 1_555 1_555
C21 N5 C15 107.355(12) 1_555 1_555 1_555
Zn2 N5 C21 116.1(17) 1_555 1_555 1_555
Zn2 N5 C15 133.9(19) 1_555 1_555 1_555
C16 N5 Zn2 153.5(16) 1_555 1_555 1_555
C16 N5 C21 38.591(8) 1_555 1_555 1_555
C16 N5 C15 68.939(12) 1_555 1_555 1_555
N6 N5 C16 35.851(7) 1_555 1_555 1_555
N6 N5 Zn2 164(2) 1_555 1_555 1_555
N6 N5 C21 74.351(12) 1_555 1_555 1_555
N6 N5 C15 33.090(7) 1_555 1_555 1_555
C20 N5 N6 98.518(12) 1_555 1_555 1_555
C20 N5 C16 62.708(12) 1_555 1_555 1_555
C20 N5 Zn2 92.7(18) 1_555 1_555 1_555
C20 N5 C21 24.178(5) 1_555 1_555 1_555
C20 N5 C15 131.531(9) 1_555 1_555 1_555
N4 N5 C20 71(2) 1_555 1_555 1_555
N4 N5 N6 157.0(18) 1_555 1_555 1_555
N4 N5 C16 128.5(18) 1_555 1_555 1_555
N4 N5 Zn2 39.1(11) 1_555 1_555 1_555
N4 N5 C21 93.7(19) 1_555 1_555 1_555
N4 N5 C15 153(2) 1_555 1_555 1_555
N7 N5 N4 65.7(16) 1_555 1_555 1_555
N7 N5 C20 78.4(17) 1_555 1_555 1_555
N7 N5 N6 134(2) 1_555 1_555 1_555
N7 N5 C16 121.3(13) 1_555 1_555 1_555
N7 N5 Zn2 37.7(12) 1_555 1_555 1_555
N7 N5 C21 94.6(14) 1_555 1_555 1_555
N7 N5 C15 128(2) 1_555 1_555 1_555
C16 N6 C15 104.360(13) 1_555 1_555 1_555
Zn1 N6 C16 129(3) 2_666 1_555 1_555
Zn1 N6 C15 126(3) 2_666 1_555 1_555
N5 N6 Zn1 160(3) 1_555 1_555 2_666
N5 N6 C16 70.804(12) 1_555 1_555 1_555
N5 N6 C15 33.560(7) 1_555 1_555 1_555
C21 N6 N5 34.891(8) 1_555 1_555 1_555
C21 N6 Zn1 164(3) 1_555 1_555 2_666
C21 N6 C16 36.006(7) 1_555 1_555 1_555
C21 N6 C15 68.397(12) 1_555 1_555 1_555
C17 N6 C21 60.207(11) 1_555 1_555 1_555
C17 N6 N5 95.027(12) 1_555 1_555 1_555
C17 N6 Zn1 105(3) 1_555 1_555 2_666
C17 N6 C16 24.224(5) 1_555 1_555 1_555
C17 N6 C15 128.583(10) 1_555 1_555 1_555
N10 N6 C17 141(2) 1_455 1_555 1_555
N10 N6 C21 156(2) 1_455 1_555 1_555
N10 N6 N5 123(2) 1_455 1_555 1_555
N10 N6 Zn1 36.8(15) 1_455 1_555 2_666
N10 N6 C16 164(2) 1_455 1_555 1_555
N10 N6 C15 90(2) 1_455 1_555 1_555
C8 N6 N10 82.6(18) 2_666 1_555 1_455
C8 N6 C17 78.8(18) 2_666 1_555 1_555
C8 N6 C21 118(3) 2_666 1_555 1_555
C8 N6 N5 129(3) 2_666 1_555 1_555
C8 N6 Zn1 61.4(17) 2_666 1_555 2_666
C8 N6 C16 94(2) 2_666 1_555 1_555
C8 N6 C15 127.3(18) 2_666 1_555 1_555
C28 N7 C22 102.258(11) 1_555 1_555 1_555
Zn2 N7 C28 128(2) 1_555 1_555 1_555
Zn2 N7 C22 130(2) 1_555 1_555 1_555
C23 N7 Zn2 166(2) 1_555 1_555 1_555
C23 N7 C28 37.882(7) 1_555 1_555 1_555
C23 N7 C22 64.418(10) 1_555 1_555 1_555
N8 N7 C23 34.602(6) 1_555 1_555 1_555
N8 N7 Zn2 159(2) 1_555 1_555 1_555
N8 N7 C28 72.473(11) 1_555 1_555 1_555
N8 N7 C22 29.825(5) 1_555 1_555 1_555
C27 N7 N8 97.733(11) 1_555 1_555 1_555
C27 N7 C23 63.143(10) 1_555 1_555 1_555
C27 N7 Zn2 103(2) 1_555 1_555 1_555
C27 N7 C28 25.261(5) 1_555 1_555 1_555
C27 N7 C22 127.497(9) 1_555 1_555 1_555
N12 N7 C27 79.6(19) 2_655 1_555 1_555
N12 N7 N8 148(2) 2_655 1_555 1_555
N12 N7 C23 131.8(16) 2_655 1_555 1_555
N12 N7 Zn2 40.9(12) 2_655 1_555 1_555
N12 N7 C28 101.1(17) 2_655 1_555 1_555
N12 N7 C22 139(2) 2_655 1_555 1_555
N5 N7 N12 70.6(15) 1_555 1_555 2_655
N5 N7 C27 90.7(19) 1_555 1_555 1_555
N5 N7 N8 141.5(19) 1_555 1_555 1_555
N5 N7 C23 134.6(14) 1_555 1_555 1_555
N5 N7 Zn2 37.8(12) 1_555 1_555 1_555
N5 N7 C28 110.2(17) 1_555 1_555 1_555
N5 N7 C22 130(2) 1_555 1_555 1_555
C36 N7 N5 95.1(17) 2_655 1_555 1_555
C36 N7 N12 24.8(5) 2_655 1_555 2_655
C36 N7 C27 74.9(18) 2_655 1_555 1_555
C36 N7 N8 123(2) 2_655 1_555 1_555
C36 N7 C23 110.9(15) 2_655 1_555 1_555
C36 N7 Zn2 64.6(15) 2_655 1_555 1_555
C36 N7 C28 89.4(15) 2_655 1_555 1_555
C36 N7 C22 123(2) 2_655 1_555 1_555
C23 N8 C22 103.910(10) 1_555 1_555 1_555
Zn3 N8 C23 131(3) 1_555 1_555 1_555
Zn3 N8 C22 124(3) 1_555 1_555 1_555
N7 N8 Zn3 155(3) 1_555 1_555 1_555
N7 N8 C23 71.851(11) 1_555 1_555 1_555
N7 N8 C22 32.075(6) 1_555 1_555 1_555
C28 N8 N7 35.188(6) 1_555 1_555 1_555
C28 N8 Zn3 165(3) 1_555 1_555 1_555
C28 N8 C23 36.675(7) 1_555 1_555 1_555
C28 N8 C22 67.235(10) 1_555 1_555 1_555
C24 N8 C28 61.454(10) 1_555 1_555 1_555
C24 N8 N7 96.641(11) 1_555 1_555 1_555
C24 N8 Zn3 107(3) 1_555 1_555 1_555
C24 N8 C23 24.804(5) 1_555 1_555 1_555
C24 N8 C22 128.674(9) 1_555 1_555 1_555
N2 N8 C24 81(2) 1_545 1_555 1_555
N2 N8 C28 129(3) 1_545 1_555 1_555
N2 N8 N7 143(3) 1_545 1_555 1_555
N2 N8 Zn3 36.3(17) 1_545 1_555 1_555
N2 N8 C23 101(2) 1_545 1_555 1_555
N2 N8 C22 137(3) 1_545 1_555 1_555
C35 N9 C29 102.677(12) 1_555 1_555 1_555
Zn3 N9 C35 131.3(14) 1_555 1_555 1_555
Zn3 N9 C29 123.1(15) 1_555 1_555 1_555
N10 N9 Zn3 152.4(16) 1_555 1_555 1_555
N10 N9 C35 71.236(10) 1_555 1_555 1_555
N10 N9 C29 31.458(7) 1_555 1_555 1_555
C30 N9 N10 35.527(7) 1_555 1_555 1_555
C30 N9 Zn3 160.4(18) 1_555 1_555 1_555
C30 N9 C35 35.803(7) 1_555 1_555 1_555
C30 N9 C29 66.903(13) 1_555 1_555 1_555
C34 N9 C30 61.273(12) 1_555 1_555 1_555
C34 N9 N10 96.662(11) 1_555 1_555 1_555
C34 N9 Zn3 107.2(14) 1_555 1_555 1_555
C34 N9 C35 25.470(6) 1_555 1_555 1_555
C34 N9 C29 128.119(8) 1_555 1_555 1_555
N10 Zn1 N6 107(3) 2_766 1_555 2_666
N1 Zn1 N10 102.2(17) 1_555 1_555 2_766
N1 Zn1 N6 110(3) 1_555 1_555 2_666
N3 Zn1 N1 113.2(17) 1_555 1_555 1_555
N3 Zn1 N10 119(2) 1_555 1_555 2_766
N3 Zn1 N6 106(2) 1_555 1_555 2_666
C8 Zn1 N3 26.6(6) 1_555 1_555 1_555
C8 Zn1 N1 131.8(14) 1_555 1_555 1_555
C8 Zn1 N10 120.2(18) 1_555 1_555 2_766
C8 Zn1 N6 81(2) 1_555 1_555 2_666
C29 Zn1 C8 142.5(15) 2_766 1_555 1_555
C29 Zn1 N3 133.6(17) 2_766 1_555 1_555
C29 Zn1 N1 79.2(13) 2_766 1_555 1_555
C29 Zn1 N10 23.3(6) 2_766 1_555 2_766
C29 Zn1 N6 111(2) 2_766 1_555 2_666
C15 Zn1 C29 91.7(15) 2_666 1_555 2_766
C15 Zn1 C8 91.0(14) 2_666 1_555 1_555
C15 Zn1 N3 117.5(16) 2_666 1_555 1_555
C15 Zn1 N1 116.1(19) 2_666 1_555 1_555
C15 Zn1 N10 85(2) 2_666 1_555 2_766
C15 Zn1 N6 21.5(10) 2_666 1_555 2_666
C1 Zn1 C15 136.6(16) 1_555 1_555 2_666
C1 Zn1 C29 76.1(14) 1_555 1_555 2_766
C1 Zn1 C8 123.9(13) 1_555 1_555 1_555
C1 Zn1 N3 99.7(15) 1_555 1_555 1_555
C1 Zn1 N1 21.3(9) 1_555 1_555 1_555
C1 Zn1 N10 96.2(19) 1_555 1_555 2_766
C1 Zn1 N6 131(2) 1_555 1_555 2_666
C7 Zn1 C1 43.0(6) 1_555 1_555 1_555
C7 Zn1 C15 93.7(17) 1_555 1_555 2_666
C7 Zn1 C29 73.4(12) 1_555 1_555 2_766
C7 Zn1 C8 143.7(13) 1_555 1_555 1_555
C7 Zn1 N3 133.3(15) 1_555 1_555 1_555
C7 Zn1 N1 23.0(7) 1_555 1_555 1_555
C7 Zn1 N10 96.1(16) 1_555 1_555 2_766
C7 Zn1 N6 91(2) 1_555 1_555 2_666
C30 Zn1 C7 110.7(10) 2_766 1_555 1_555
C30 Zn1 C1 117.9(14) 2_766 1_555 1_555
C30 Zn1 C15 68.8(17) 2_766 1_555 2_666
C30 Zn1 C29 43.1(6) 2_766 1_555 2_766
C30 Zn1 C8 104.5(12) 2_766 1_555 1_555
C30 Zn1 N3 112.6(14) 2_766 1_555 1_555
C30 Zn1 N1 121.9(11) 2_766 1_555 1_555
C30 Zn1 N10 21.8(9) 2_766 1_555 2_766
C30 Zn1 N6 90(2) 2_766 1_555 2_666
C16 Zn1 C30 110.7(15) 2_666 1_555 2_766
C16 Zn1 C7 84.9(15) 2_666 1_555 1_555
C16 Zn1 C1 117.3(15) 2_666 1_555 1_555
C16 Zn1 C15 42.3(7) 2_666 1_555 2_666
C16 Zn1 C29 127.9(15) 2_666 1_555 2_766
C16 Zn1 C8 74.7(14) 2_666 1_555 1_555
C16 Zn1 N3 95.5(14) 2_666 1_555 1_555
C16 Zn1 N1 98.5(17) 2_666 1_555 1_555
C16 Zn1 N10 127(2) 2_666 1_555 2_766
C16 Zn1 N6 20.9(13) 2_666 1_555 2_666
N5 Zn2 N7 104(2) 1_555 1_555 1_555
N4 Zn2 N5 102.3(18) 1_555 1_555 1_555
N4 Zn2 N7 116(3) 1_555 1_555 1_555
N12 Zn2 N4 109(3) 2_655 1_555 1_555
N12 Zn2 N5 126(2) 2_655 1_555 1_555
N12 Zn2 N7 100.5(18) 2_655 1_555 1_555
C21 Zn2 N12 151(2) 1_555 1_555 2_655
C21 Zn2 N4 89.1(18) 1_555 1_555 1_555
C21 Zn2 N5 25.6(6) 1_555 1_555 1_555
C21 Zn2 N7 91.2(17) 1_555 1_555 1_555
C36 Zn2 C21 159.7(18) 2_655 1_555 1_555
C36 Zn2 N12 24.4(8) 2_655 1_555 2_655
C36 Zn2 N4 111.0(19) 2_655 1_555 1_555
C36 Zn2 N5 141.5(18) 2_655 1_555 1_555
C36 Zn2 N7 77.9(15) 2_655 1_555 1_555
C9 Zn2 C36 88.0(14) 1_555 1_555 2_655
C9 Zn2 C21 112.1(13) 1_555 1_555 1_555
C9 Zn2 N12 88(2) 1_555 1_555 2_655
C9 Zn2 N4 23.1(11) 1_555 1_555 1_555
C9 Zn2 N5 124.1(12) 1_555 1_555 1_555
C9 Zn2 N7 112(2) 1_555 1_555 1_555
C8 Zn2 C9 42.2(6) 1_555 1_555 1_555
C8 Zn2 C36 129.2(15) 1_555 1_555 2_655
C8 Zn2 C21 71.1(13) 1_555 1_555 1_555
C8 Zn2 N12 121(2) 1_555 1_555 2_655
C8 Zn2 N4 19.7(9) 1_555 1_555 1_555
C8 Zn2 N5 82.6(13) 1_555 1_555 1_555
C8 Zn2 N7 122.8(18) 1_555 1_555 1_555
C28 Zn2 C8 142.9(15) 1_555 1_555 1_555
C28 Zn2 C9 129.9(18) 1_555 1_555 1_555
C28 Zn2 C36 70.6(14) 1_555 1_555 2_655
C28 Zn2 C21 93.1(14) 1_555 1_555 1_555
C28 Zn2 N12 88.8(18) 1_555 1_555 2_655
C28 Zn2 N4 138(2) 1_555 1_555 1_555
C28 Zn2 N5 97.5(15) 1_555 1_555 1_555
C28 Zn2 N7 21.3(8) 1_555 1_555 1_555
C22 Zn2 C28 41.9(6) 1_555 1_555 1_555
C22 Zn2 C8 102.9(14) 1_555 1_555 1_555
C22 Zn2 C9 94.0(17) 1_555 1_555 1_555
C22 Zn2 C36 86.5(14) 1_555 1_555 2_655
C22 Zn2 C21 89.1(15) 1_555 1_555 1_555
C22 Zn2 N12 110.8(19) 1_555 1_555 2_655
C22 Zn2 N4 96(2) 1_555 1_555 1_555
C22 Zn2 N5 109.2(18) 1_555 1_555 1_555
C22 Zn2 N7 20.6(10) 1_555 1_555 1_555
C15 Zn2 C22 117.2(17) 1_555 1_555 1_555
C15 Zn2 C28 93.1(17) 1_555 1_555 1_555
C15 Zn2 C8 96.9(13) 1_555 1_555 1_555
C15 Zn2 C9 135.1(14) 1_555 1_555 1_555
C15 Zn2 C36 123.0(15) 1_555 1_555 2_655
C15 Zn2 C21 43.5(6) 1_555 1_555 1_555
C15 Zn2 N12 108(2) 1_555 1_555 2_655
C15 Zn2 N4 116.3(19) 1_555 1_555 1_555
C15 Zn2 N5 18.6(9) 1_555 1_555 1_555
C15 Zn2 N7 106(2) 1_555 1_555 1_555
N8 Zn3 N2 107(3) 1_555 1_555 1_545
N11 Zn3 N8 111(2) 1_555 1_555 1_555
N11 Zn3 N2 103(2) 1_555 1_555 1_545
N9 Zn3 N11 116(2) 1_555 1_555 1_555
N9 Zn3 N8 106(2) 1_555 1_555 1_555
N9 Zn3 N2 113(2) 1_555 1_555 1_545
C36 Zn3 N9 122(2) 1_555 1_555 1_555
C36 Zn3 N11 25.1(7) 1_555 1_555 1_555
C36 Zn3 N8 86(2) 1_555 1_555 1_555
C36 Zn3 N2 116(2) 1_555 1_555 1_545
C22 Zn3 C36 96.9(15) 1_555 1_555 1_555
C22 Zn3 N9 84.0(16) 1_555 1_555 1_555
C22 Zn3 N11 121.6(18) 1_555 1_555 1_555
C22 Zn3 N8 21.9(10) 1_555 1_555 1_555
C22 Zn3 N2 118(3) 1_555 1_555 1_545
C2 Zn3 C22 94.3(17) 1_545 1_555 1_555
C2 Zn3 C36 131.5(15) 1_545 1_555 1_555
C2 Zn3 N9 105.6(16) 1_545 1_555 1_555
C2 Zn3 N11 126.0(18) 1_545 1_555 1_555
C2 Zn3 N8 87(3) 1_545 1_555 1_555
C2 Zn3 N2 25.3(13) 1_545 1_555 1_545
C1 Zn3 C2 43.6(8) 1_545 1_555 1_545
C1 Zn3 C22 129.6(18) 1_545 1_555 1_555
C1 Zn3 C36 96.5(15) 1_545 1_555 1_555
C1 Zn3 N9 126.5(16) 1_545 1_555 1_555
C1 Zn3 N11 83.2(18) 1_545 1_555 1_555
C1 Zn3 N8 113(2) 1_545 1_555 1_555
C1 Zn3 N2 20.1(9) 1_545 1_555 1_545
C29 Zn3 C1 105.9(13) 1_555 1_555 1_545
C29 Zn3 C2 85.3(13) 1_555 1_555 1_545
C29 Zn3 C22 93.3(14) 1_555 1_555 1_555
C29 Zn3 C36 140.4(18) 1_555 1_555 1_555
C29 Zn3 N9 21.8(5) 1_555 1_555 1_555
C29 Zn3 N11 126.2(18) 1_555 1_555 1_555
C29 Zn3 N8 113(2) 1_555 1_555 1_555
C29 Zn3 N2 92(2) 1_555 1_555 1_545
C23 Zn3 C29 128.0(14) 1_555 1_555 1_555
C23 Zn3 C1 93.6(15) 1_555 1_555 1_545
C23 Zn3 C2 76.7(16) 1_555 1_555 1_545
C23 Zn3 C22 41.6(9) 1_555 1_555 1_555
C23 Zn3 C36 81.3(15) 1_555 1_555 1_555
C23 Zn3 N9 124.8(14) 1_555 1_555 1_555
C23 Zn3 N11 103.3(15) 1_555 1_555 1_555
C23 Zn3 N8 20.1(14) 1_555 1_555 1_555
C23 Zn3 N2 92(2) 1_555 1_555 1_545
C35 Zn3 C23 111.4(12) 1_555 1_555 1_555
C35 Zn3 C29 40.3(4) 1_555 1_555 1_555
C35 Zn3 C1 145.9(13) 1_555 1_555 1_545
C35 Zn3 C2 118.7(12) 1_555 1_555 1_545
C35 Zn3 C22 69.9(15) 1_555 1_555 1_555
C35 Zn3 C36 109.5(17) 1_555 1_555 1_555
C35 Zn3 N9 19.4(6) 1_555 1_555 1_555
C35 Zn3 N11 111.4(19) 1_555 1_555 1_555
C35 Zn3 N8 91(2) 1_555 1_555 1_555
C35 Zn3 N2 131.5(19) 1_555 1_555 1_545
####################################################################### 
# 
# 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_added_by_encifer_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2493471'
loop_
_audit_author_name
_audit_author_address
'Sebastian Henke'
;TU Dortmund
Germany
;
_audit_update_record             
;
2025-10-06 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_added_by_encifer    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.14556 Ang.
RESPONSE: Low crystallinity and low diffraction intensity beyond d-spacings of ~2.3 Ang.
;
_vrf_DENSD01_added_by_encifer    
;
PROBLEM: The ratio of the submitted crystal density and that
RESPONSE: H-Atoms were not included in the refinement as typical for Rietveld refinements of PXRD data.
;
_vrf_PLAT043_added_by_encifer    
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      49.59 Check
RESPONSE: H-Atoms were not included in the refinement as typical for Rietveld refinements of PXRD data.
;
_vrf_PLAT046_added_by_encifer    
;
PROBLEM: Reported Z, MW and D(calc) are Inconsistent ....      1.494 Check
RESPONSE: H-Atoms were not included in the refinement as typical for Rietveld refinements of PXRD data.
;
_vrf_CHEMW01_added_by_encifer    
;
PROBLEM: The ratio of given/expected molecular weight as calculated
RESPONSE: H-Atoms were not included in the refinement as typical for Rietveld refinements of PXRD data.
;
_vrf_PLAT041_added_by_encifer    
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: H-Atoms were not included in the refinement as typical for Rietveld refinements of PXRD data.
;
_vrf_PLAT042_added_by_encifer    
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check
RESPONSE: H-Atoms were not included in the refinement as typical for Rietveld refinements of PXRD data.
;
_vrf_PLAT601_added_by_encifer    
;
PROBLEM: Unit-Cell Contains Solvent Accessible VOIDS .LE.         75 Ang**3
RESPONSE: Activated porous material.
;
# Added during the CSD deposition process: Monday 06 October 2025 11:11 AM
# end Validation Reply Form

#==============================================================================
# Title & Author Information
#==============================================================================
#_publ_section_title
#; ?
#;
#loop_
#	_publ_author_name
#	_publ_author_address
#Your Name #(in single quote marks, without this is an error)
#;
#Your Address
#;

#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C14 H10 N4 Co'
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_chemical_formula_sum            'C14 H10 N4 Co'
_chemical_formula_weight         299.64
_cell_formula_units_Z            6
_pd_char_colour                  violet
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    ?
_cell_measurement_temperature    298(2)

#==============================================================================
# Instrument + Refinement Information
#==============================================================================
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  
'BL9, Dortmunder Elektronenspeicherring-Anlage, Dortmund, Germany'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           Synchrotron
_pd_proc_ls_prof_R_factor        0.0292
_pd_proc_ls_prof_wR_factor       0.0389
_pd_proc_ls_prof_wR_expected     0.2083
_refine_ls_R_I_factor            0.0136
_refine_ls_goodness_of_fit_all   0.18683
_refine_ls_shift/su_max          0
_refine_ls_number_parameters     75
_refine_ls_number_restraints     30
_refine_diff_density_max         ?
_refine_diff_density_min         ?

#==============================================================================
# Phase Information
#==============================================================================
_cell_length_a                   11.3961(17)
_cell_length_b                   14.3123(13)
_cell_length_c                   14.2295(16)
_cell_angle_alpha                109.831(10)
_cell_angle_beta                 109.636(9)
_cell_angle_gamma                95.513(9)
_cell_volume                     1997.7(5)
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1
_space_group_IT_number           ?
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z '
2 '-x, -y, -z '

# Atomic coordinates & thermal parameters
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 2 0.591(5) 0.415(4) 0.147(5) 1 3.220965
C11 C 2 1.112(10) 0.687(7) 0.825(4) 1 4.128574
C10 C 2 1.033(9) 0.602(7) 0.735(5) 1 4.470615
C9 C 2 0.968(7) 0.608(5) 0.639(5) 1 4.211479
C8 C 2 0.989(6) 0.701(4) 0.633(3) 1 3.738448
C14 C 2 0.996(6) 0.832(4) 0.589(3) 1 3.260838
C15 C 2 1.256(7) 1.025(5) 0.572(4) 1 3.597826
C16 C 2 1.267(11) 0.924(6) 0.521(6) 1 5.000178
C17 C 2 1.312(15) 0.907(9) 0.442(8) 1 5.54277
C18 C 2 1.341(14) 0.982(11) 0.404(8) 1 5.044947
C19 C 2 1.334(10) 1.080(10) 0.453(7) 1 4.48009
C2 C 2 0.551(8) 0.359(6) 0.035(5) 1 3.621513
C20 C 2 1.288(7) 1.104(7) 0.541(5) 1 3.498183
C21 C 2 1.223(7) 1.169(4) 0.672(4) 1 3.265892
C22 C 2 1.124(9) 1.194(7) 0.908(7) 1 3.722025
C23 C 2 1.011(13) 1.209(13) 0.838(9) 1 4.452613
C24 C 2 0.96(2) 1.288(18) 0.883(12) 1 4.483959
C25 C 2 1.01(2) 1.349(17) 0.997(13) 1 5.148459
C26 C 2 1.12(2) 1.330(12) 1.061(10) 1 4.239035
C27 C 2 1.177(13) 1.256(7) 1.017(7) 1 3.564743
C28 C 2 1.290(6) 1.142(6) 0.981(6) 1 3.204463
C29 C 2 1.424(6) 1.053(3) 1.174(4) 1 3.041101
C3 C 2 0.602(10) 0.404(8) -0.020(7) 1 4.456955
C30 C 2 1.295(7) 1.024(5) 1.162(5) 1 4.266196
C31 C 2 1.249(9) 0.926(5) 1.145(6) 1 4.154788
C32 C 2 1.330(12) 0.851(4) 1.139(7) 1 3.988583
C33 C 2 1.454(12) 0.879(3) 1.151(8) 1 3.886887
C34 C 2 1.502(9) 0.980(3) 1.167(6) 1 3.103083
C35 C 2 1.609(6) 1.124(4) 1.192(5) 1 3.772715
C36 C 2 1.538(6) 1.328(10) 1.445(4) 1 3.665966
C37 C 2 1.671(6) 1.336(18) 1.465(8) 1 3.812431
C38 C 2 1.758(7) 1.36(3) 1.570(10) 1 4.552493
C39 C 2 1.712(9) 1.38(3) 1.655(8) 1 4.289093
C4 C 2 0.697(10) 0.499(9) 0.036(9) 1 4.574048
C40 C 2 1.582(9) 1.368(18) 1.637(5) 1 4.369313
C41 C 2 1.494(7) 1.347(10) 1.533(3) 1 4.060829
C42 C 2 1.331(6) 1.314(8) 1.386(4) 1 3.381563
C5 C 2 0.734(9) 0.551(7) 0.144(9) 1 4.197582
C6 C 2 0.678(6) 0.511(5) 0.201(7) 1 3.093687
C7 C 2 0.617(6) 0.473(4) 0.314(5) 1 3.180697
C13 C 2 1.073(6) 0.790(5) 0.723(3) 1 3.402013
C12 C 2 1.137(8) 0.782(7) 0.821(3) 1 4.319334
Co1 Co 2 0.7507(18) 0.6860(13) 0.4357(15) 1 3.333873
Co2 Co 2 1.215(2) 1.0086(13) 0.7626(17) 1 3.229492
Co3 Co 2 1.4356(18) 1.2676(15) 1.2079(16) 1 3.290605
N1 N 2 0.556(4) 0.392(3) 0.222(4) 1 3.31445
N10 N 2 1.624(8) 1.030(5) 1.180(7) 1 3.80114
N11 N 2 1.435(6) 1.311(3) 1.356(3) 1 3.061472
N12 N 2 1.362(8) 1.332(8) 1.491(4) 1 3.245047
N2 N 2 0.692(7) 0.547(4) 0.308(6) 1 3.589378
N3 N 2 0.939(5) 0.733(4) 0.548(2) 1 3.73908
N4 N 2 1.077(7) 0.869(4) 0.690(4) 1 3.722894
N5 N 2 1.215(4) 1.068(4) 0.656(3) 1 3.248205
N6 N 2 1.268(8) 1.193(5) 0.606(5) 1 3.652464
N7 N 2 1.198(5) 1.126(3) 0.890(6) 1 3.616539
N8 N 2 1.282(8) 1.220(6) 1.064(6) 1 3.340032
N9 N 2 1.497(6) 1.142(3) 1.190(4) 1 3.627909

# Molecular Geometry
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 N1 1.38300(14) 1_555 1_555
C1 C6 1.4039(2) 1_555 1_555
C1 C2 1.4080(2) 1_555 1_555
C1 C7 2.1339(3) 1_555 1_555
C1 N2 2.2463(4) 1_555 1_555
C1 C3 2.3821(3) 1_555 1_555
C1 C5 2.4371(3) 1_555 1_555
C1 C4 2.7689(3) 1_555 1_555
C1 Co3 3.14(7) 1_555 1_444
C11 C10 1.3770(3) 1_555 1_555
C11 C12 1.38100(12) 1_555 1_555
C11 C13 2.3631(2) 1_555 1_555
C11 C9 2.3853(4) 1_555 1_555
C11 C8 2.7061(4) 1_555 1_555
C10 C9 1.36900(18) 1_555 1_555
C10 C11 1.3770(3) 1_555 1_555
C10 C8 2.3392(2) 1_555 1_555
C10 C12 2.4185(4) 1_555 1_555
C10 C13 2.7609(2) 1_555 1_555
C9 C8 1.36300(12) 1_555 1_555
C9 C10 1.36900(18) 1_555 1_555
C9 C11 2.3853(4) 1_555 1_555
C9 C13 2.4345(4) 1_555 1_555
C9 N3 2.5180(2) 1_555 1_555
C9 C12 2.8181(6) 1_555 1_555
C8 C9 1.36300(12) 1_555 1_555
C8 N3 1.39500(16) 1_555 1_555
C8 C13 1.4136(3) 1_555 1_555
C8 C14 2.16251(19) 1_555 1_555
C8 N4 2.2623(3) 1_555 1_555
C8 C10 2.3392(2) 1_555 1_555
C8 C12 2.4108(4) 1_555 1_555
C8 C11 2.7061(4) 1_555 1_555
C8 Co1 3.10(5) 1_555 1_555
C14 N4 1.3080(2) 1_555 1_555
C14 N3 1.32510(19) 1_555 1_555
C14 C13 2.1280(2) 1_555 1_555
C14 C8 2.16251(19) 1_555 1_555
C14 Co1 2.94(5) 1_555 1_555
C14 Co2 3.03(4) 1_555 1_555
C15 N5 1.40000(16) 1_555 1_555
C15 C20 1.40981(12) 1_555 1_555
C15 C16 1.42500(17) 1_555 1_555
C15 C21 2.2151(3) 1_555 1_555
C15 N6 2.2646(2) 1_555 1_555
C15 C17 2.3636(3) 1_555 1_555
C15 C19 2.4604(2) 1_555 1_555
C15 C18 2.7742(3) 1_555 1_555
C15 Co2 2.98(6) 1_555 1_555
C16 C17 1.35000(15) 1_555 1_555
C16 C15 1.42500(17) 1_555 1_555
C16 C18 2.4277(2) 1_555 1_555
C16 C20 2.4791(2) 1_555 1_555
C16 N5 2.5737(3) 1_555 1_555
C16 C19 2.8566(2) 1_555 1_555
C17 C16 1.35000(15) 1_555 1_555
C17 C18 1.40300(12) 1_555 1_555
C17 C15 2.3636(3) 1_555 1_555
C17 C19 2.4125(2) 1_555 1_555
C17 C20 2.7800(3) 1_555 1_555
C18 C19 1.37200(16) 1_555 1_555
C18 C17 1.40300(12) 1_555 1_555
C18 C20 2.4266(3) 1_555 1_555
C18 C16 2.4277(2) 1_555 1_555
C18 C15 2.7742(3) 1_555 1_555
C19 C18 1.37200(16) 1_555 1_555
C19 C20 1.45500(16) 1_555 1_555
C19 C17 2.4125(2) 1_555 1_555
C19 C15 2.4604(2) 1_555 1_555
C19 N6 2.6173(3) 1_555 1_555
C19 C16 2.8566(2) 1_555 1_555
C2 C3 1.39800(13) 1_555 1_555
C2 C1 1.4080(2) 1_555 1_555
C2 C6 2.4548(5) 1_555 1_555
C2 C4 2.4643(3) 1_555 1_555
C2 N1 2.5263(3) 1_555 1_555
C2 C5 2.8522(5) 1_555 1_555
C20 N6 1.39100(17) 1_555 1_555
C20 C15 1.40981(12) 1_555 1_555
C20 C19 1.45500(16) 1_555 1_555
C20 C21 2.1898(3) 1_555 1_555
C20 N5 2.2546(2) 1_555 1_555
C20 C18 2.4266(3) 1_555 1_555
C20 C16 2.4791(2) 1_555 1_555
C20 C17 2.7800(3) 1_555 1_555
C20 Co1 3.00(9) 1_555 2_776
C21 N6 1.33300(13) 1_555 1_555
C21 N5 1.36805(13) 1_555 1_555
C21 C20 2.1898(3) 1_555 1_555
C21 C15 2.2151(3) 1_555 1_555
C21 Co2 2.99(7) 1_555 1_555
C21 Co1 3.02(7) 1_555 2_776
C22 N7 1.36400(15) 1_555 1_555
C22 C27 1.3755(2) 1_555 1_555
C22 C23 1.4146(2) 1_555 1_555
C22 C28 2.1628(3) 1_555 1_555
C22 N8 2.2212(4) 1_555 1_555
C22 C26 2.4082(3) 1_555 1_555
C22 C24 2.4215(3) 1_555 1_555
C22 C25 2.8129(3) 1_555 1_555
C23 C24 1.40500(15) 1_555 1_555
C23 C22 1.4146(2) 1_555 1_555
C23 C27 2.4225(4) 1_555 1_555
C23 C25 2.4649(4) 1_555 1_555
C23 N7 2.5428(3) 1_555 1_555
C23 C26 2.7961(5) 1_555 1_555
C24 C23 1.40500(15) 1_555 1_555
C24 C25 1.4270(3) 1_555 1_555
C24 C26 2.3962(4) 1_555 1_555
C24 C22 2.4215(3) 1_555 1_555
C24 C27 2.7811(4) 1_555 1_555
C25 C26 1.36500(19) 1_555 1_555
C25 C24 1.4270(3) 1_555 1_555
C25 C27 2.4206(3) 1_555 1_555
C25 C23 2.4649(4) 1_555 1_555
C25 C22 2.8129(3) 1_555 1_555
C26 C25 1.36500(19) 1_555 1_555
C26 C27 1.40600(16) 1_555 1_555
C26 C24 2.3962(4) 1_555 1_555
C26 C22 2.4082(3) 1_555 1_555
C26 N8 2.5630(3) 1_555 1_555
C26 C23 2.7961(5) 1_555 1_555
C27 C22 1.3755(2) 1_555 1_555
C27 N8 1.39000(18) 1_555 1_555
C27 C26 1.40600(16) 1_555 1_555
C27 C28 2.1940(2) 1_555 1_555
C27 N7 2.2026(3) 1_555 1_555
C27 C25 2.4206(3) 1_555 1_555
C27 C23 2.4225(4) 1_555 1_555
C27 C24 2.7811(4) 1_555 1_555
C28 N7 1.2877(2) 1_555 1_555
C28 N8 1.35800(19) 1_555 1_555
C28 C22 2.1628(3) 1_555 1_555
C28 C27 2.1940(2) 1_555 1_555
C28 Co2 2.81(8) 1_555 1_555
C28 Co3 2.88(7) 1_555 1_555
C28 N9 3.12(8) 1_555 1_555
C29 N9 1.36400(17) 1_555 1_555
C29 C30 1.4140(2) 1_555 1_555
C29 C34 1.43833(15) 1_555 1_555
C29 C35 2.1500(3) 1_555 1_555
C29 N10 2.3100(3) 1_555 1_555
C29 C31 2.3810(3) 1_555 1_555
C29 C33 2.4642(2) 1_555 1_555
C29 C32 2.7921(3) 1_555 1_555
C29 Co3 2.93(5) 1_555 1_555
C3 C2 1.39800(13) 1_555 1_555
C3 C4 1.4240(2) 1_555 1_555
C3 C1 2.3821(3) 1_555 1_555
C3 C5 2.4108(5) 1_555 1_555
C3 C6 2.7616(5) 1_555 1_555
C30 C31 1.35100(15) 1_555 1_555
C30 C29 1.4140(2) 1_555 1_555
C30 C32 2.4679(2) 1_555 1_555
C30 C34 2.4726(3) 1_555 1_555
C30 N9 2.5483(4) 1_555 1_555
C30 C33 2.8678(3) 1_555 1_555
C31 C30 1.35100(15) 1_555 1_555
C31 C32 1.48900(16) 1_555 1_555
C31 C29 2.3810(3) 1_555 1_555
C31 C33 2.4770(3) 1_555 1_555
C31 C34 2.7904(4) 1_555 1_555
C32 C33 1.3640(2) 1_555 1_555
C32 C31 1.48900(16) 1_555 1_555
C32 C34 2.3726(3) 1_555 1_555
C32 C30 2.4679(2) 1_555 1_555
C32 C29 2.7921(3) 1_555 1_555
C33 C32 1.3640(2) 1_555 1_555
C33 C34 1.39200(15) 1_555 1_555
C33 C29 2.4642(2) 1_555 1_555
C33 C31 2.4770(3) 1_555 1_555
C33 N10 2.5702(3) 1_555 1_555
C33 C30 2.8678(3) 1_555 1_555
C34 C33 1.39200(15) 1_555 1_555
C34 N10 1.4270(2) 1_555 1_555
C34 C29 1.43833(15) 1_555 1_555
C34 C35 2.1494(3) 1_555 1_555
C34 N9 2.2488(2) 1_555 1_555
C34 C32 2.3726(3) 1_555 1_555
C34 C30 2.4726(3) 1_555 1_555
C34 C31 2.7904(4) 1_555 1_555
C34 Co2 3.01(9) 1_555 2_877
C35 N9 1.32445(19) 1_555 1_555
C35 N10 1.32500(12) 1_555 1_555
C35 C34 2.1494(3) 1_555 1_555
C35 C29 2.1500(3) 1_555 1_555
C35 Co2 2.95(6) 1_555 2_877
C35 Co3 3.00(6) 1_555 1_555
C35 C12 3.16(12) 1_555 2_877
C36 N11 1.3430(2) 1_555 1_555
C36 C37 1.4380(2) 1_555 1_555
C36 C41 1.44742(16) 1_555 1_555
C36 C42 2.1795(4) 1_555 1_555
C36 N12 2.3046(3) 1_555 1_555
C36 C38 2.4224(4) 1_555 1_555
C36 C40 2.4400(3) 1_555 1_555
C36 C39 2.7721(5) 1_555 1_555
C36 Co3 2.95(5) 1_555 1_555
C37 C38 1.3880(2) 1_555 1_555
C37 C36 1.4380(2) 1_555 1_555
C37 C39 2.4390(3) 1_555 1_555
C37 C41 2.5159(3) 1_555 1_555
C37 N11 2.5353(4) 1_555 1_555
C37 C40 2.8712(3) 1_555 1_555
C38 C37 1.3880(2) 1_555 1_555
C38 C39 1.43300(16) 1_555 1_555
C38 C36 2.4224(4) 1_555 1_555
C38 C40 2.4832(3) 1_555 1_555
C38 C41 2.8432(4) 1_555 1_555
C39 C40 1.4000(2) 1_555 1_555
C39 C38 1.43300(16) 1_555 1_555
C39 C41 2.3989(4) 1_555 1_555
C39 C37 2.4390(3) 1_555 1_555
C39 C36 2.7721(5) 1_555 1_555
C4 C5 1.3460(2) 1_555 1_555
C4 C3 1.4240(2) 1_555 1_555
C4 C6 2.3726(3) 1_555 1_555
C4 C2 2.4643(3) 1_555 1_555
C4 C1 2.7689(3) 1_555 1_555
C40 C41 1.3810(2) 1_555 1_555
C40 C39 1.4000(2) 1_555 1_555
C40 C36 2.4400(3) 1_555 1_555
C40 C38 2.4832(3) 1_555 1_555
C40 N12 2.5302(4) 1_555 1_555
C40 C37 2.8712(3) 1_555 1_555
C41 C40 1.3810(2) 1_555 1_555
C41 N12 1.3890(2) 1_555 1_555
C41 C36 1.44742(16) 1_555 1_555
C41 C42 2.1457(4) 1_555 1_555
C41 N11 2.2428(3) 1_555 1_555
C41 C39 2.3989(4) 1_555 1_555
C41 C37 2.5159(3) 1_555 1_555
C41 C38 2.8432(4) 1_555 1_555
C41 Co1 2.99(8) 1_555 2_777
C42 N12 1.33300(18) 1_555 1_555
C42 N11 1.38887(18) 1_555 1_555
C42 C41 2.1457(4) 1_555 1_555
C42 C36 2.1795(4) 1_555 1_555
C42 Co1 2.98(7) 1_555 2_777
C42 Co3 3.06(6) 1_555 1_555
C5 C4 1.3460(2) 1_555 1_555
C5 C6 1.40700(13) 1_555 1_555
C5 C3 2.4108(5) 1_555 1_555
C5 C1 2.4371(3) 1_555 1_555
C5 N2 2.5579(3) 1_555 1_555
C5 C2 2.8522(5) 1_555 1_555
C6 N2 1.38700(19) 1_555 1_555
C6 C1 1.4039(2) 1_555 1_555
C6 C5 1.40700(13) 1_555 1_555
C6 C7 2.1519(2) 1_555 1_555
C6 N1 2.2642(2) 1_555 1_555
C6 C4 2.3726(3) 1_555 1_555
C6 C2 2.4548(5) 1_555 1_555
C6 C3 2.7616(5) 1_555 1_555
C6 Co1 3.19(8) 1_555 1_555
C7 N1 1.3262(3) 1_555 1_555
C7 N2 1.33700(15) 1_555 1_555
C7 C1 2.1339(3) 1_555 1_555
C7 C6 2.1519(2) 1_555 1_555
C7 Co1 2.89(5) 1_555 1_555
C7 Co3 2.99(5) 1_555 1_444
C7 N12 3.11(10) 1_555 2_777
C13 N4 1.37400(12) 1_555 1_555
C13 C12 1.38400(18) 1_555 1_555
C13 C8 1.4136(3) 1_555 1_555
C13 C14 2.1280(2) 1_555 1_555
C13 N3 2.2380(4) 1_555 1_555
C13 C11 2.3631(2) 1_555 1_555
C13 C9 2.4345(4) 1_555 1_555
C13 C10 2.7609(2) 1_555 1_555
C13 Co2 3.16(8) 1_555 1_555
C12 C11 1.38100(12) 1_555 1_555
C12 C13 1.38400(18) 1_555 1_555
C12 C8 2.4108(4) 1_555 1_555
C12 C10 2.4185(4) 1_555 1_555
C12 N4 2.5241(3) 1_555 1_555
C12 C9 2.8181(6) 1_555 1_555
C12 C35 3.16(12) 1_555 2_877
Co1 N12 1.95(7) 1_555 2_777
Co1 N6 2.02(7) 1_555 2_776
Co1 N2 2.04(6) 1_555 1_555
Co1 N3 2.07(5) 1_555 1_555
Co1 C7 2.89(5) 1_555 1_555
Co1 C14 2.94(5) 1_555 1_555
Co1 C42 2.98(7) 1_555 2_777
Co1 C41 2.99(8) 1_555 2_777
Co1 C20 3.00(9) 1_555 2_776
Co1 C21 3.02(7) 1_555 2_776
Co1 C8 3.10(5) 1_555 1_555
Co1 C6 3.19(8) 1_555 1_555
Co2 N10 1.96(7) 1_555 2_877
Co2 N5 1.97(6) 1_555 1_555
Co2 N7 2.10(6) 1_555 1_555
Co2 N4 2.10(6) 1_555 1_555
Co2 C28 2.81(8) 1_555 1_555
Co2 C35 2.95(6) 1_555 2_877
Co2 C15 2.98(6) 1_555 1_555
Co2 C21 2.99(7) 1_555 1_555
Co2 C34 3.01(9) 1_555 2_877
Co2 C14 3.03(4) 1_555 1_555
Co2 C13 3.16(8) 1_555 1_555
Co3 N9 1.96(5) 1_555 1_555
Co3 N11 1.98(5) 1_555 1_555
Co3 N8 2.03(7) 1_555 1_555
Co3 N1 2.04(6) 1_555 1_666
Co3 C28 2.88(7) 1_555 1_555
Co3 C29 2.93(5) 1_555 1_555
Co3 C36 2.95(5) 1_555 1_555
Co3 C7 2.99(5) 1_555 1_666
Co3 C35 3.00(6) 1_555 1_555
Co3 C42 3.06(6) 1_555 1_555
Co3 C1 3.14(7) 1_555 1_666
N1 C7 1.3262(3) 1_555 1_555
N1 C1 1.38300(14) 1_555 1_555
N1 Co3 2.04(6) 1_555 1_444
N1 N2 2.2568(4) 1_555 1_555
N1 C6 2.2642(2) 1_555 1_555
N1 C2 2.5263(3) 1_555 1_555
N1 N11 3.13(9) 1_555 1_444
N10 C35 1.32500(12) 1_555 1_555
N10 C34 1.4270(2) 1_555 1_555
N10 Co2 1.96(7) 1_555 2_877
N10 N9 2.2590(2) 1_555 1_555
N10 C29 2.3100(3) 1_555 1_555
N10 C33 2.5702(3) 1_555 1_555
N10 N4 3.18(11) 1_555 2_877
N11 C36 1.3430(2) 1_555 1_555
N11 C42 1.38887(18) 1_555 1_555
N11 Co3 1.98(5) 1_555 1_555
N11 C41 2.2428(3) 1_555 1_555
N11 N12 2.2865(2) 1_555 1_555
N11 C37 2.5353(4) 1_555 1_555
N11 N9 3.08(7) 1_555 1_555
N11 N1 3.13(9) 1_555 1_666
N12 C42 1.33300(18) 1_555 1_555
N12 C41 1.3890(2) 1_555 1_555
N12 Co1 1.95(7) 1_555 2_777
N12 N11 2.2865(2) 1_555 1_555
N12 C36 2.3046(3) 1_555 1_555
N12 C40 2.5302(4) 1_555 1_555
N12 N2 3.09(11) 1_555 2_777
N12 C7 3.11(10) 1_555 2_777
N2 C7 1.33700(15) 1_555 1_555
N2 C6 1.38700(19) 1_555 1_555
N2 Co1 2.04(6) 1_555 1_555
N2 C1 2.2463(4) 1_555 1_555
N2 N1 2.2568(4) 1_555 1_555
N2 C5 2.5579(3) 1_555 1_555
N2 N12 3.09(11) 1_555 2_777
N3 C14 1.32510(19) 1_555 1_555
N3 C8 1.39500(16) 1_555 1_555
N3 Co1 2.07(5) 1_555 1_555
N3 N4 2.2270(4) 1_555 1_555
N3 C13 2.2380(4) 1_555 1_555
N3 C9 2.5180(2) 1_555 1_555
N3 N6 3.17(9) 1_555 2_776
N4 C14 1.3080(2) 1_555 1_555
N4 C13 1.37400(12) 1_555 1_555
N4 Co2 2.10(6) 1_555 1_555
N4 N3 2.2270(4) 1_555 1_555
N4 C8 2.2623(3) 1_555 1_555
N4 C12 2.5241(3) 1_555 1_555
N4 N10 3.18(11) 1_555 2_877
N5 C21 1.36805(13) 1_555 1_555
N5 C15 1.40000(16) 1_555 1_555
N5 Co2 1.97(6) 1_555 1_555
N5 N6 2.2404(2) 1_555 1_555
N5 C20 2.2546(2) 1_555 1_555
N5 C16 2.5737(3) 1_555 1_555
N6 C21 1.33300(13) 1_555 1_555
N6 C20 1.39100(17) 1_555 1_555
N6 Co1 2.02(7) 1_555 2_776
N6 N5 2.2404(2) 1_555 1_555
N6 C15 2.2646(2) 1_555 1_555
N6 C19 2.6173(3) 1_555 1_555
N6 N3 3.17(9) 1_555 2_776
N7 C28 1.2877(2) 1_555 1_555
N7 C22 1.36400(15) 1_555 1_555
N7 Co2 2.10(6) 1_555 1_555
N7 N8 2.1788(4) 1_555 1_555
N7 C27 2.2026(3) 1_555 1_555
N7 C23 2.5428(3) 1_555 1_555
N8 C28 1.35800(19) 1_555 1_555
N8 C27 1.39000(18) 1_555 1_555
N8 Co3 2.03(7) 1_555 1_555
N8 N7 2.1788(4) 1_555 1_555
N8 C22 2.2212(4) 1_555 1_555
N8 C26 2.5630(3) 1_555 1_555
N8 N9 3.06(12) 1_555 1_555
N9 C35 1.32445(19) 1_555 1_555
N9 C29 1.36400(17) 1_555 1_555
N9 Co3 1.96(5) 1_555 1_555
N9 C34 2.2488(2) 1_555 1_555
N9 N10 2.2590(2) 1_555 1_555
N9 C30 2.5483(4) 1_555 1_555
N9 N8 3.06(12) 1_555 1_555
N9 N11 3.08(7) 1_555 1_555
N9 C28 3.12(8) 1_555 1_555
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_2
_geom_angle_site_symmetry_3
C6 C1 N1 108.667(11) 1_555 1_555 1_555
C2 C1 C6 121.613(11) 1_555 1_555 1_555
C2 C1 N1 129.690(9) 1_555 1_555 1_555
C7 C1 C2 166.580(3) 1_555 1_555 1_555
C7 C1 C6 71.574(12) 1_555 1_555 1_555
C7 C1 N1 37.104(7) 1_555 1_555 1_555
N2 C1 C7 35.427(7) 1_555 1_555 1_555
N2 C1 C2 157.651(5) 1_555 1_555 1_555
N2 C1 C6 36.147(8) 1_555 1_555 1_555
N2 C1 N1 72.527(10) 1_555 1_555 1_555
C3 C1 N2 125.934(8) 1_555 1_555 1_555
C3 C1 C7 161.252(3) 1_555 1_555 1_555
C3 C1 C2 31.778(5) 1_555 1_555 1_555
C3 C1 C6 89.836(12) 1_555 1_555 1_555
C3 C1 N1 161.436(4) 1_555 1_555 1_555
C5 C1 C3 60.021(12) 1_555 1_555 1_555
C5 C1 N2 66.062(11) 1_555 1_555 1_555
C5 C1 C7 101.478(13) 1_555 1_555 1_555
C5 C1 C2 91.780(13) 1_555 1_555 1_555
C5 C1 C6 29.924(5) 1_555 1_555 1_555
C5 C1 N1 138.530(8) 1_555 1_555 1_555
C4 C1 C5 29.083(6) 1_555 1_555 1_555
C4 C1 C3 30.949(7) 1_555 1_555 1_555
C4 C1 N2 95.111(11) 1_555 1_555 1_555
C4 C1 C7 130.538(9) 1_555 1_555 1_555
C4 C1 C2 62.697(10) 1_555 1_555 1_555
C4 C1 C6 58.965(9) 1_555 1_555 1_555
C4 C1 N1 167.611(3) 1_555 1_555 1_555
Co3 C1 C4 163.6(14) 1_444 1_555 1_555
Co3 C1 C5 167.2(13) 1_444 1_555 1_555
Co3 C1 C3 132.7(14) 1_444 1_555 1_555
Co3 C1 N2 101.3(14) 1_444 1_555 1_555
Co3 C1 C7 65.9(14) 1_444 1_555 1_555
Co3 C1 C2 100.9(14) 1_444 1_555 1_555
Co3 C1 C6 137.4(14) 1_444 1_555 1_555
Co3 C1 N1 28.8(14) 1_444 1_555 1_555
C12 C11 C10 122.540(9) 1_555 1_555 1_555
C13 C11 C12 31.318(7) 1_555 1_555 1_555
C13 C11 C10 91.254(10) 1_555 1_555 1_555
C9 C11 C13 61.685(10) 1_555 1_555 1_555
C9 C11 C12 93.000(13) 1_555 1_555 1_555
C9 C11 C10 29.605(7) 1_555 1_555 1_555
C8 C11 C9 30.223(5) 1_555 1_555 1_555
C8 C11 C13 31.465(7) 1_555 1_555 1_555
C8 C11 C12 62.782(12) 1_555 1_555 1_555
C8 C11 C10 59.813(10) 1_555 1_555 1_555
C11 C10 C9 120.600(10) 1_555 1_555 1_555
C8 C10 C11 89.601(10) 1_555 1_555 1_555
C8 C10 C9 31.029(7) 1_555 1_555 1_555
C12 C10 C8 60.863(10) 1_555 1_555 1_555
C12 C10 C11 28.776(6) 1_555 1_555 1_555
C12 C10 C9 91.889(13) 1_555 1_555 1_555
C13 C10 C12 30.077(5) 1_555 1_555 1_555
C13 C10 C8 30.788(7) 1_555 1_555 1_555
C13 C10 C11 58.837(9) 1_555 1_555 1_555
C13 C10 C9 61.817(12) 1_555 1_555 1_555
C10 C9 C8 117.790(12) 1_555 1_555 1_555
C11 C9 C10 29.795(5) 1_555 1_555 1_555
C11 C9 C8 88.025(13) 1_555 1_555 1_555
C13 C9 C11 58.709(12) 1_555 1_555 1_555
C13 C9 C10 88.469(13) 1_555 1_555 1_555
C13 C9 C8 29.322(5) 1_555 1_555 1_555
N3 C9 C13 53.699(9) 1_555 1_555 1_555
N3 C9 C11 112.395(10) 1_555 1_555 1_555
N3 C9 C10 142.167(8) 1_555 1_555 1_555
N3 C9 C8 24.377(5) 1_555 1_555 1_555
C12 C9 N3 83.106(10) 1_555 1_555 1_555
C12 C9 C13 29.411(6) 1_555 1_555 1_555
C12 C9 C11 29.300(7) 1_555 1_555 1_555
C12 C9 C10 59.064(10) 1_555 1_555 1_555
C12 C9 C8 58.731(9) 1_555 1_555 1_555
N3 C8 C9 131.840(10) 1_555 1_555 1_555
C13 C8 N3 105.657(10) 1_555 1_555 1_555
C13 C8 C9 122.502(9) 1_555 1_555 1_555
C14 C8 C13 69.448(10) 1_555 1_555 1_555
C14 C8 N3 36.234(8) 1_555 1_555 1_555
C14 C8 C9 168.008(2) 1_555 1_555 1_555
N4 C8 C14 34.293(6) 1_555 1_555 1_555
N4 C8 C13 35.170(7) 1_555 1_555 1_555
N4 C8 N3 70.525(12) 1_555 1_555 1_555
N4 C8 C9 157.604(4) 1_555 1_555 1_555
C10 C8 N4 126.448(10) 1_555 1_555 1_555
C10 C8 C14 160.729(5) 1_555 1_555 1_555
C10 C8 C13 91.322(10) 1_555 1_555 1_555
C10 C8 N3 163.021(4) 1_555 1_555 1_555
C10 C8 C9 31.181(7) 1_555 1_555 1_555
C12 C8 C10 61.193(9) 1_555 1_555 1_555
C12 C8 N4 65.297(13) 1_555 1_555 1_555
C12 C8 C14 99.582(12) 1_555 1_555 1_555
C12 C8 C13 30.134(7) 1_555 1_555 1_555
C12 C8 N3 135.783(7) 1_555 1_555 1_555
C12 C8 C9 92.371(13) 1_555 1_555 1_555
C11 C8 C12 30.625(5) 1_555 1_555 1_555
C11 C8 C10 30.586(6) 1_555 1_555 1_555
C11 C8 N4 95.920(14) 1_555 1_555 1_555
C11 C8 C14 130.207(10) 1_555 1_555 1_555
C11 C8 C13 60.759(10) 1_555 1_555 1_555
C11 C8 N3 166.362(3) 1_555 1_555 1_555
C11 C8 C9 61.752(12) 1_555 1_555 1_555
Co1 C8 C11 155.4(14) 1_555 1_555 1_555
Co1 C8 C12 153.0(14) 1_555 1_555 1_555
Co1 C8 C10 133.0(14) 1_555 1_555 1_555
Co1 C8 N4 97.0(14) 1_555 1_555 1_555
Co1 C8 C14 64.9(14) 1_555 1_555 1_555
Co1 C8 C13 129.0(14) 1_555 1_555 1_555
Co1 C8 N3 32.7(14) 1_555 1_555 1_555
Co1 C8 C9 104.4(14) 1_555 1_555 1_555
N3 C14 N4 115.511(13) 1_555 1_555 1_555
C13 C14 N3 76.927(13) 1_555 1_555 1_555
C13 C14 N4 38.587(6) 1_555 1_555 1_555
C8 C14 C13 38.463(9) 1_555 1_555 1_555
C8 C14 N3 38.482(7) 1_555 1_555 1_555
C8 C14 N4 77.033(12) 1_555 1_555 1_555
Co1 C14 C8 73.3(14) 1_555 1_555 1_555
Co1 C14 C13 108.7(14) 1_555 1_555 1_555
Co1 C14 N3 38.6(15) 1_555 1_555 1_555
Co1 C14 N4 143.2(14) 1_555 1_555 1_555
Co2 C14 Co1 168(3) 1_555 1_555 1_555
Co2 C14 C8 111(2) 1_555 1_555 1_555
Co2 C14 C13 73(2) 1_555 1_555 1_555
Co2 C14 N3 149(2) 1_555 1_555 1_555
Co2 C14 N4 35(2) 1_555 1_555 1_555
C20 C15 N5 106.721(9) 1_555 1_555 1_555
C16 C15 C20 121.977(7) 1_555 1_555 1_555
C16 C15 N5 131.300(7) 1_555 1_555 1_555
C21 C15 C16 167.648(2) 1_555 1_555 1_555
C21 C15 C20 70.365(8) 1_555 1_555 1_555
C21 C15 N5 36.356(5) 1_555 1_555 1_555
N6 C15 C21 34.601(5) 1_555 1_555 1_555
N6 C15 C16 157.744(3) 1_555 1_555 1_555
N6 C15 C20 35.767(5) 1_555 1_555 1_555
N6 C15 N5 70.955(9) 1_555 1_555 1_555
C17 C15 N6 127.091(7) 1_555 1_555 1_555
C17 C15 C21 161.692(3) 1_555 1_555 1_555
C17 C15 C16 30.657(5) 1_555 1_555 1_555
C17 C15 C20 91.328(9) 1_555 1_555 1_555
C17 C15 N5 161.950(3) 1_555 1_555 1_555
C19 C15 C17 59.974(7) 1_555 1_555 1_555
C19 C15 N6 67.124(8) 1_555 1_555 1_555
C19 C15 C21 101.720(8) 1_555 1_555 1_555
C19 C15 C16 90.620(9) 1_555 1_555 1_555
C19 C15 C20 31.357(5) 1_555 1_555 1_555
C19 C15 N5 138.075(6) 1_555 1_555 1_555
C18 C15 C19 29.620(4) 1_555 1_555 1_555
C18 C15 C17 30.373(4) 1_555 1_555 1_555
C18 C15 N6 96.743(9) 1_555 1_555 1_555
C18 C15 C21 131.332(7) 1_555 1_555 1_555
C18 C15 C16 61.002(8) 1_555 1_555 1_555
C18 C15 C20 60.976(8) 1_555 1_555 1_555
C18 C15 N5 167.6657(18) 1_555 1_555 1_555
Co2 C15 C18 157.7(15) 1_555 1_555 1_555
Co2 C15 C19 164.6(12) 1_555 1_555 1_555
Co2 C15 C17 129.1(15) 1_555 1_555 1_555
Co2 C15 N6 102.4(14) 1_555 1_555 1_555
Co2 C15 C21 68.6(15) 1_555 1_555 1_555
Co2 C15 C16 99.4(15) 1_555 1_555 1_555
Co2 C15 C20 137.1(14) 1_555 1_555 1_555
Co2 C15 N5 33.7(15) 1_555 1_555 1_555
C15 C16 C17 116.780(8) 1_555 1_555 1_555
C18 C16 C15 88.108(9) 1_555 1_555 1_555
C18 C16 C17 28.730(4) 1_555 1_555 1_555
C20 C16 C18 59.268(8) 1_555 1_555 1_555
C20 C16 C15 28.841(4) 1_555 1_555 1_555
C20 C16 C17 87.947(9) 1_555 1_555 1_555
N5 C16 C20 52.961(7) 1_555 1_555 1_555
N5 C16 C18 112.224(8) 1_555 1_555 1_555
N5 C16 C15 24.121(4) 1_555 1_555 1_555
N5 C16 C17 140.897(5) 1_555 1_555 1_555
C19 C16 N5 83.577(8) 1_555 1_555 1_555
C19 C16 C20 30.617(4) 1_555 1_555 1_555
C19 C16 C18 28.652(5) 1_555 1_555 1_555
C19 C16 C15 59.458(7) 1_555 1_555 1_555
C19 C16 C17 57.340(8) 1_555 1_555 1_555
C18 C17 C16 123.720(7) 1_555 1_555 1_555
C15 C17 C18 91.218(8) 1_555 1_555 1_555
C15 C17 C16 32.563(5) 1_555 1_555 1_555
C19 C17 C15 62.004(8) 1_555 1_555 1_555
C19 C17 C18 29.251(4) 1_555 1_555 1_555
C19 C17 C16 94.555(9) 1_555 1_555 1_555
C20 C17 C19 31.543(4) 1_555 1_555 1_555
C20 C17 C15 30.463(5) 1_555 1_555 1_555
C20 C17 C18 60.776(7) 1_555 1_555 1_555
C20 C17 C16 63.022(8) 1_555 1_555 1_555
C17 C18 C19 120.770(7) 1_555 1_555 1_555
C20 C18 C17 88.920(9) 1_555 1_555 1_555
C20 C18 C19 31.886(5) 1_555 1_555 1_555
C16 C18 C20 61.421(7) 1_555 1_555 1_555
C16 C18 C17 27.550(4) 1_555 1_555 1_555
C16 C18 C19 93.304(9) 1_555 1_555 1_555
C15 C18 C16 30.890(4) 1_555 1_555 1_555
C15 C18 C20 30.532(4) 1_555 1_555 1_555
C15 C18 C17 58.409(8) 1_555 1_555 1_555
C15 C18 C19 62.416(8) 1_555 1_555 1_555
C20 C19 C18 118.240(8) 1_555 1_555 1_555
C17 C19 C20 88.296(9) 1_555 1_555 1_555
C17 C19 C18 29.979(4) 1_555 1_555 1_555
C15 C19 C17 58.021(8) 1_555 1_555 1_555
C15 C19 C20 30.279(4) 1_555 1_555 1_555
C15 C19 C18 87.963(9) 1_555 1_555 1_555
N6 C19 C15 52.863(7) 1_555 1_555 1_555
N6 C19 C17 110.879(9) 1_555 1_555 1_555
N6 C19 C20 22.585(3) 1_555 1_555 1_555
N6 C19 C18 140.822(6) 1_555 1_555 1_555
C16 C19 N6 82.785(9) 1_555 1_555 1_555
C16 C19 C15 29.922(5) 1_555 1_555 1_555
C16 C19 C17 28.106(4) 1_555 1_555 1_555
C16 C19 C20 60.200(8) 1_555 1_555 1_555
C16 C19 C18 58.044(7) 1_555 1_555 1_555
C1 C2 C3 116.190(10) 1_555 1_555 1_555
C6 C2 C1 29.147(6) 1_555 1_555 1_555
C6 C2 C3 87.044(10) 1_555 1_555 1_555
C4 C2 C6 57.676(10) 1_555 1_555 1_555
C4 C2 C1 86.792(13) 1_555 1_555 1_555
C4 C2 C3 29.460(6) 1_555 1_555 1_555
N1 C2 C4 111.706(12) 1_555 1_555 1_555
N1 C2 C6 54.050(9) 1_555 1_555 1_555
N1 C2 C1 24.914(4) 1_555 1_555 1_555
N1 C2 C3 141.089(8) 1_555 1_555 1_555
C5 C2 N1 83.569(13) 1_555 1_555 1_555
C5 C2 C4 28.137(5) 1_555 1_555 1_555
C5 C2 C6 29.552(6) 1_555 1_555 1_555
C5 C2 C1 58.655(11) 1_555 1_555 1_555
C5 C2 C3 57.565(9) 1_555 1_555 1_555
C15 C20 N6 107.905(8) 1_555 1_555 1_555
C19 C20 C15 118.365(8) 1_555 1_555 1_555
C19 C20 N6 133.730(6) 1_555 1_555 1_555
C21 C20 C19 169.3108(15) 1_555 1_555 1_555
C21 C20 C15 72.308(9) 1_555 1_555 1_555
C21 C20 N6 35.602(5) 1_555 1_555 1_555
N5 C20 C21 35.817(5) 1_555 1_555 1_555
N5 C20 C19 154.851(4) 1_555 1_555 1_555
N5 C20 C15 36.491(6) 1_555 1_555 1_555
N5 C20 N6 71.416(8) 1_555 1_555 1_555
C18 C20 N5 124.977(7) 1_555 1_555 1_555
C18 C20 C21 160.775(3) 1_555 1_555 1_555
C18 C20 C19 29.874(4) 1_555 1_555 1_555
C18 C20 C15 88.492(9) 1_555 1_555 1_555
C18 C20 N6 163.597(3) 1_555 1_555 1_555
C16 C20 C18 59.311(8) 1_555 1_555 1_555
C16 C20 N5 65.672(8) 1_555 1_555 1_555
C16 C20 C21 101.489(9) 1_555 1_555 1_555
C16 C20 C19 89.183(9) 1_555 1_555 1_555
C16 C20 C15 29.182(4) 1_555 1_555 1_555
C16 C20 N6 137.087(6) 1_555 1_555 1_555
C17 C20 C16 29.032(4) 1_555 1_555 1_555
C17 C20 C18 30.303(5) 1_555 1_555 1_555
C17 C20 N5 94.700(9) 1_555 1_555 1_555
C17 C20 C21 130.517(7) 1_555 1_555 1_555
C17 C20 C19 60.160(8) 1_555 1_555 1_555
C17 C20 C15 58.209(7) 1_555 1_555 1_555
C17 C20 N6 166.097(2) 1_555 1_555 1_555
Co1 C20 C17 158(2) 2_776 1_555 1_555
Co1 C20 C16 166(3) 2_776 1_555 1_555
Co1 C20 C18 129(2) 2_776 1_555 1_555
Co1 C20 N5 104(2) 2_776 1_555 1_555
Co1 C20 C21 69(2) 2_776 1_555 1_555
Co1 C20 C19 100(2) 2_776 1_555 1_555
Co1 C20 C15 140(2) 2_776 1_555 1_555
Co1 C20 N6 35(2) 2_776 1_555 1_555
N5 C21 N6 112.076(8) 1_555 1_555 1_555
C20 C21 N5 74.674(9) 1_555 1_555 1_555
C20 C21 N6 37.408(5) 1_555 1_555 1_555
C15 C21 C20 37.327(6) 1_555 1_555 1_555
C15 C21 N5 37.347(5) 1_555 1_555 1_555
C15 C21 N6 74.732(8) 1_555 1_555 1_555
Co2 C21 C15 67.9(14) 1_555 1_555 1_555
Co2 C21 C20 104.3(14) 1_555 1_555 1_555
Co2 C21 N5 32.0(13) 1_555 1_555 1_555
Co2 C21 N6 140.3(15) 1_555 1_555 1_555
Co1 C21 Co2 172(2) 2_776 1_555 1_555
Co1 C21 C15 105(2) 2_776 1_555 1_555
Co1 C21 C20 68(3) 2_776 1_555 1_555
Co1 C21 N5 141(2) 2_776 1_555 1_555
Co1 C21 N6 32(3) 2_776 1_555 1_555
C27 C22 N7 107.030(11) 1_555 1_555 1_555
C23 C22 C27 120.510(10) 1_555 1_555 1_555
C23 C22 N7 132.450(10) 1_555 1_555 1_555
C28 C22 C23 166.590(3) 1_555 1_555 1_555
C28 C22 C27 72.836(11) 1_555 1_555 1_555
C28 C22 N7 34.197(7) 1_555 1_555 1_555
N8 C22 C28 36.058(7) 1_555 1_555 1_555
N8 C22 C23 157.226(4) 1_555 1_555 1_555
N8 C22 C27 36.787(7) 1_555 1_555 1_555
N8 C22 N7 70.255(12) 1_555 1_555 1_555
C26 C22 N8 67.094(12) 1_555 1_555 1_555
C26 C22 C28 103.143(12) 1_555 1_555 1_555
C26 C22 C23 90.152(13) 1_555 1_555 1_555
C26 C22 C27 30.393(6) 1_555 1_555 1_555
C26 C22 N7 137.323(7) 1_555 1_555 1_555
C24 C22 C26 59.489(10) 1_555 1_555 1_555
C24 C22 N8 126.579(9) 1_555 1_555 1_555
C24 C22 C28 162.631(4) 1_555 1_555 1_555
C24 C22 C23 30.699(6) 1_555 1_555 1_555
C24 C22 C27 89.816(11) 1_555 1_555 1_555
C24 C22 N7 163.149(4) 1_555 1_555 1_555
C25 C22 C24 30.484(6) 1_555 1_555 1_555
C25 C22 C26 29.006(5) 1_555 1_555 1_555
C25 C22 N8 96.095(13) 1_555 1_555 1_555
C25 C22 C28 132.149(9) 1_555 1_555 1_555
C25 C22 C23 61.166(11) 1_555 1_555 1_555
C25 C22 C27 59.345(10) 1_555 1_555 1_555
C25 C22 N7 166.317(3) 1_555 1_555 1_555
C22 C23 C24 118.370(12) 1_555 1_555 1_555
C27 C23 C22 29.286(5) 1_555 1_555 1_555
C27 C23 C24 89.088(13) 1_555 1_555 1_555
C25 C23 C27 59.367(11) 1_555 1_555 1_555
C25 C23 C22 88.653(13) 1_555 1_555 1_555
C25 C23 C24 29.752(5) 1_555 1_555 1_555
N7 C23 C25 111.958(11) 1_555 1_555 1_555
N7 C23 C27 52.598(9) 1_555 1_555 1_555
N7 C23 C22 23.316(5) 1_555 1_555 1_555
N7 C23 C24 141.686(8) 1_555 1_555 1_555
C26 C23 N7 82.749(11) 1_555 1_555 1_555
C26 C23 C25 29.216(6) 1_555 1_555 1_555
C26 C23 C27 30.188(6) 1_555 1_555 1_555
C26 C23 C22 59.457(10) 1_555 1_555 1_555
C26 C23 C24 58.967(10) 1_555 1_555 1_555
C25 C24 C23 121.000(10) 1_555 1_555 1_555
C26 C24 C25 30.129(6) 1_555 1_555 1_555
C26 C24 C23 90.873(12) 1_555 1_555 1_555
C22 C24 C26 59.979(10) 1_555 1_555 1_555
C22 C24 C25 90.104(11) 1_555 1_555 1_555
C22 C24 C23 30.931(6) 1_555 1_555 1_555
C27 C24 C22 29.643(6) 1_555 1_555 1_555
C27 C24 C26 30.369(6) 1_555 1_555 1_555
C27 C24 C25 60.474(10) 1_555 1_555 1_555
C27 C24 C23 60.571(11) 1_555 1_555 1_555
C24 C25 C26 116.00 1_555 1_555 1_555
C27 C25 C24 88.664(11) 1_555 1_555 1_555
C27 C25 C26 29.604(6) 1_555 1_555 1_555
C23 C25 C27 59.445(10) 1_555 1_555 1_555
C23 C25 C24 29.248(6) 1_555 1_555 1_555
C23 C25 C26 88.974(12) 1_555 1_555 1_555
C22 C25 C23 30.181(6) 1_555 1_555 1_555
C22 C25 C27 29.264(6) 1_555 1_555 1_555
C22 C25 C24 59.412(10) 1_555 1_555 1_555
C22 C25 C26 58.813(11) 1_555 1_555 1_555
C27 C26 C25 121.736(11) 1_555 1_555 1_555
C24 C26 C27 90.134(12) 1_555 1_555 1_555
C24 C26 C25 31.651(6) 1_555 1_555 1_555
C22 C26 C24 60.533(11) 1_555 1_555 1_555
C22 C26 C27 29.666(5) 1_555 1_555 1_555
C22 C26 C25 92.180(12) 1_555 1_555 1_555
N8 C26 C22 52.968(9) 1_555 1_555 1_555
N8 C26 C24 113.499(11) 1_555 1_555 1_555
N8 C26 C27 23.412(5) 1_555 1_555 1_555
N8 C26 C25 145.134(7) 1_555 1_555 1_555
C23 C26 N8 83.356(11) 1_555 1_555 1_555
C23 C26 C22 30.391(6) 1_555 1_555 1_555
C23 C26 C24 30.160(6) 1_555 1_555 1_555
C23 C26 C27 60.040(10) 1_555 1_555 1_555
C23 C26 C25 61.811(10) 1_555 1_555 1_555
N8 C27 C22 106.873(11) 1_555 1_555 1_555
C26 C27 N8 132.890(9) 1_555 1_555 1_555
C26 C27 C22 119.941(10) 1_555 1_555 1_555
C28 C27 C26 168.936(2) 1_555 1_555 1_555
C28 C27 N8 36.521(8) 1_555 1_555 1_555
C28 C27 C22 70.366(11) 1_555 1_555 1_555
N7 C27 C28 34.060(6) 1_555 1_555 1_555
N7 C27 C26 156.071(5) 1_555 1_555 1_555
N7 C27 N8 70.577(11) 1_555 1_555 1_555
N7 C27 C22 36.307(7) 1_555 1_555 1_555
C25 C27 N7 127.685(9) 1_555 1_555 1_555
C25 C27 C28 161.669(4) 1_555 1_555 1_555
C25 C27 C26 28.659(6) 1_555 1_555 1_555
C25 C27 N8 161.522(4) 1_555 1_555 1_555
C25 C27 C22 91.390(11) 1_555 1_555 1_555
C23 C27 C25 61.188(10) 1_555 1_555 1_555
C23 C27 N7 66.508(12) 1_555 1_555 1_555
C23 C27 C28 100.560(12) 1_555 1_555 1_555
C23 C27 C26 89.772(12) 1_555 1_555 1_555
C23 C27 N8 137.039(8) 1_555 1_555 1_555
C23 C27 C22 30.203(6) 1_555 1_555 1_555
C24 C27 C23 30.341(6) 1_555 1_555 1_555
C24 C27 C25 30.862(6) 1_555 1_555 1_555
C24 C27 N7 96.848(13) 1_555 1_555 1_555
C24 C27 C28 130.900(10) 1_555 1_555 1_555
C24 C27 C26 59.497(11) 1_555 1_555 1_555
C24 C27 N8 167.295(3) 1_555 1_555 1_555
C24 C27 C22 60.541(10) 1_555 1_555 1_555
N8 C28 N7 110.854(12) 1_555 1_555 1_555
C22 C28 N8 74.317(12) 1_555 1_555 1_555
C22 C28 N7 36.537(7) 1_555 1_555 1_555
C27 C28 C22 36.798(8) 1_555 1_555 1_555
C27 C28 N8 37.528(7) 1_555 1_555 1_555
C27 C28 N7 73.334(12) 1_555 1_555 1_555
Co2 C28 C27 117.8(19) 1_555 1_555 1_555
Co2 C28 C22 81(2) 1_555 1_555 1_555
Co2 C28 N8 155.4(19) 1_555 1_555 1_555
Co2 C28 N7 45(2) 1_555 1_555 1_555
Co3 C28 Co2 164(3) 1_555 1_555 1_555
Co3 C28 C27 77(4) 1_555 1_555 1_555
Co3 C28 C22 114(4) 1_555 1_555 1_555
Co3 C28 N8 40(4) 1_555 1_555 1_555
Co3 C28 N7 150(4) 1_555 1_555 1_555
N9 C28 Co3 37.8(12) 1_555 1_555 1_555
N9 C28 Co2 129(3) 1_555 1_555 1_555
N9 C28 C27 112(3) 1_555 1_555 1_555
N9 C28 C22 149(3) 1_555 1_555 1_555
N9 C28 N8 75(4) 1_555 1_555 1_555
N9 C28 N7 171(5) 1_555 1_555 1_555
C30 C29 N9 133.070(7) 1_555 1_555 1_555
C34 C29 C30 120.192(9) 1_555 1_555 1_555
C34 C29 N9 106.703(10) 1_555 1_555 1_555
C35 C29 C34 70.434(10) 1_555 1_555 1_555
C35 C29 C30 169.2516(19) 1_555 1_555 1_555
C35 C29 N9 36.268(6) 1_555 1_555 1_555
N10 C29 C35 34.327(6) 1_555 1_555 1_555
N10 C29 C34 36.108(6) 1_555 1_555 1_555
N10 C29 C30 156.270(4) 1_555 1_555 1_555
N10 C29 N9 70.595(9) 1_555 1_555 1_555
C31 C29 N10 126.503(8) 1_555 1_555 1_555
C31 C29 C35 160.799(3) 1_555 1_555 1_555
C31 C29 C34 90.403(10) 1_555 1_555 1_555
C31 C29 C30 29.794(5) 1_555 1_555 1_555
C31 C29 N9 162.844(3) 1_555 1_555 1_555
C33 C29 C31 61.463(9) 1_555 1_555 1_555
C33 C29 N10 65.049(9) 1_555 1_555 1_555
C33 C29 C35 99.375(10) 1_555 1_555 1_555
C33 C29 C34 28.942(5) 1_555 1_555 1_555
C33 C29 C30 91.256(10) 1_555 1_555 1_555
C33 C29 N9 135.642(7) 1_555 1_555 1_555
C32 C29 C33 29.237(5) 1_555 1_555 1_555
C32 C29 C31 32.226(5) 1_555 1_555 1_555
C32 C29 N10 94.282(10) 1_555 1_555 1_555
C32 C29 C35 128.603(8) 1_555 1_555 1_555
C32 C29 C34 58.178(9) 1_555 1_555 1_555
C32 C29 C30 62.019(9) 1_555 1_555 1_555
C32 C29 N9 164.847(3) 1_555 1_555 1_555
Co3 C29 C32 161.0(17) 1_555 1_555 1_555
Co3 C29 C33 169.8(17) 1_555 1_555 1_555
Co3 C29 C31 128.7(17) 1_555 1_555 1_555
Co3 C29 N10 104.8(17) 1_555 1_555 1_555
Co3 C29 C35 70.4(17) 1_555 1_555 1_555
Co3 C29 C34 140.9(17) 1_555 1_555 1_555
Co3 C29 C30 98.9(17) 1_555 1_555 1_555
Co3 C29 N9 34.2(17) 1_555 1_555 1_555
C4 C3 C2 121.670(9) 1_555 1_555 1_555
C1 C3 C4 89.701(12) 1_555 1_555 1_555
C1 C3 C2 32.032(7) 1_555 1_555 1_555
C5 C3 C1 61.121(10) 1_555 1_555 1_555
C5 C3 C4 28.602(6) 1_555 1_555 1_555
C5 C3 C2 93.133(11) 1_555 1_555 1_555
C6 C3 C5 30.620(6) 1_555 1_555 1_555
C6 C3 C1 30.556(5) 1_555 1_555 1_555
C6 C3 C4 59.222(11) 1_555 1_555 1_555
C6 C3 C2 62.588(10) 1_555 1_555 1_555
C29 C30 C31 118.870(9) 1_555 1_555 1_555
C32 C30 C29 87.584(10) 1_555 1_555 1_555
C32 C30 C31 31.288(5) 1_555 1_555 1_555
C34 C30 C32 57.402(8) 1_555 1_555 1_555
C34 C30 C29 30.185(5) 1_555 1_555 1_555
C34 C30 C31 88.690(10) 1_555 1_555 1_555
N9 C30 C34 53.189(8) 1_555 1_555 1_555
N9 C30 C32 110.591(9) 1_555 1_555 1_555
N9 C30 C29 23.017(4) 1_555 1_555 1_555
N9 C30 C31 141.878(6) 1_555 1_555 1_555
C33 C30 N9 82.217(10) 1_555 1_555 1_555
C33 C30 C34 29.028(5) 1_555 1_555 1_555
C33 C30 C32 28.374(5) 1_555 1_555 1_555
C33 C30 C29 59.210(9) 1_555 1_555 1_555
C33 C30 C31 59.662(9) 1_555 1_555 1_555
C32 C31 C30 120.600(9) 1_555 1_555 1_555
C29 C31 C32 89.266(10) 1_555 1_555 1_555
C29 C31 C30 31.336(5) 1_555 1_555 1_555
C33 C31 C29 60.922(9) 1_555 1_555 1_555
C33 C31 C32 28.344(5) 1_555 1_555 1_555
C33 C31 C30 92.257(10) 1_555 1_555 1_555
C34 C31 C33 29.896(5) 1_555 1_555 1_555
C34 C31 C29 31.027(5) 1_555 1_555 1_555
C34 C31 C32 58.239(9) 1_555 1_555 1_555
C34 C31 C30 62.361(9) 1_555 1_555 1_555
C31 C32 C33 120.440(9) 1_555 1_555 1_555
C34 C32 C31 89.512(10) 1_555 1_555 1_555
C34 C32 C33 30.929(5) 1_555 1_555 1_555
C30 C32 C34 61.399(9) 1_555 1_555 1_555
C30 C32 C31 28.112(5) 1_555 1_555 1_555
C30 C32 C33 92.328(10) 1_555 1_555 1_555
C29 C32 C30 30.397(5) 1_555 1_555 1_555
C29 C32 C34 31.004(5) 1_555 1_555 1_555
C29 C32 C31 58.508(9) 1_555 1_555 1_555
C29 C32 C33 61.932(9) 1_555 1_555 1_555
C34 C33 C32 118.830(9) 1_555 1_555 1_555
C29 C33 C34 30.002(5) 1_555 1_555 1_555
C29 C33 C32 88.831(10) 1_555 1_555 1_555
C31 C33 C29 57.615(8) 1_555 1_555 1_555
C31 C33 C34 87.615(10) 1_555 1_555 1_555
C31 C33 C32 31.216(5) 1_555 1_555 1_555
N10 C33 C31 112.185(9) 1_555 1_555 1_555
N10 C33 C29 54.577(8) 1_555 1_555 1_555
N10 C33 C34 24.576(4) 1_555 1_555 1_555
N10 C33 C32 143.395(6) 1_555 1_555 1_555
C30 C33 N10 84.105(10) 1_555 1_555 1_555
C30 C33 C31 28.081(5) 1_555 1_555 1_555
C30 C33 C29 29.534(5) 1_555 1_555 1_555
C30 C33 C34 59.533(9) 1_555 1_555 1_555
C30 C33 C32 59.297(9) 1_555 1_555 1_555
N10 C34 C33 131.490(7) 1_555 1_555 1_555
C29 C34 N10 107.452(10) 1_555 1_555 1_555
C29 C34 C33 121.056(9) 1_555 1_555 1_555
C35 C34 C29 70.477(10) 1_555 1_555 1_555
C35 C34 N10 36.976(6) 1_555 1_555 1_555
C35 C34 C33 168.456(2) 1_555 1_555 1_555
N9 C34 C35 34.959(6) 1_555 1_555 1_555
N9 C34 C29 35.518(6) 1_555 1_555 1_555
N9 C34 N10 71.934(9) 1_555 1_555 1_555
N9 C34 C33 156.570(4) 1_555 1_555 1_555
C32 C34 N9 126.329(8) 1_555 1_555 1_555
C32 C34 C35 161.269(3) 1_555 1_555 1_555
C32 C34 C29 90.818(10) 1_555 1_555 1_555
C32 C34 N10 161.709(3) 1_555 1_555 1_555
C32 C34 C33 30.241(5) 1_555 1_555 1_555
C30 C34 C32 61.198(9) 1_555 1_555 1_555
C30 C34 N9 65.131(9) 1_555 1_555 1_555
C30 C34 C35 100.086(10) 1_555 1_555 1_555
C30 C34 C29 29.623(5) 1_555 1_555 1_555
C30 C34 N10 137.059(7) 1_555 1_555 1_555
C30 C34 C33 91.439(10) 1_555 1_555 1_555
C31 C34 C30 28.949(5) 1_555 1_555 1_555
C31 C34 C32 32.249(5) 1_555 1_555 1_555
C31 C34 N9 94.080(10) 1_555 1_555 1_555
C31 C34 C35 129.033(8) 1_555 1_555 1_555
C31 C34 C29 58.570(9) 1_555 1_555 1_555
C31 C34 N10 165.986(2) 1_555 1_555 1_555
C31 C34 C33 62.490(9) 1_555 1_555 1_555
Co2 C34 C31 160(2) 2_877 1_555 1_555
Co2 C34 C30 161(3) 2_877 1_555 1_555
Co2 C34 C32 131(2) 2_877 1_555 1_555
Co2 C34 N9 101(2) 2_877 1_555 1_555
Co2 C34 C35 67(2) 2_877 1_555 1_555
Co2 C34 C29 135(2) 2_877 1_555 1_555
Co2 C34 N10 32(2) 2_877 1_555 1_555
Co2 C34 C33 102(2) 2_877 1_555 1_555
N10 C35 N9 116.997(9) 1_555 1_555 1_555
C34 C35 N10 40.374(7) 1_555 1_555 1_555
C34 C35 N9 76.623(10) 1_555 1_555 1_555
C29 C35 C34 39.089(6) 1_555 1_555 1_555
C29 C35 N10 79.463(10) 1_555 1_555 1_555
C29 C35 N9 37.534(6) 1_555 1_555 1_555
Co2 C35 C29 108(2) 2_877 1_555 1_555
Co2 C35 C34 70(3) 2_877 1_555 1_555
Co2 C35 N10 32(3) 2_877 1_555 1_555
Co2 C35 N9 144(2) 2_877 1_555 1_555
Co3 C35 Co2 164(3) 1_555 1_555 2_877
Co3 C35 C29 67.0(15) 1_555 1_555 1_555
Co3 C35 C34 106.1(15) 1_555 1_555 1_555
Co3 C35 N10 146.5(15) 1_555 1_555 1_555
Co3 C35 N9 29.5(15) 1_555 1_555 1_555
C12 C35 Co3 112(2) 2_877 1_555 1_555
C12 C35 Co2 75(2) 2_877 1_555 2_877
C12 C35 C29 171(2) 2_877 1_555 1_555
C12 C35 C34 140(3) 2_877 1_555 1_555
C12 C35 N10 101(3) 2_877 1_555 1_555
C12 C35 N9 141(3) 2_877 1_555 1_555
C37 C36 N11 131.440(8) 1_555 1_555 1_555
C41 C36 C37 121.369(10) 1_555 1_555 1_555
C41 C36 N11 106.918(11) 1_555 1_555 1_555
C42 C36 C41 69.192(11) 1_555 1_555 1_555
C42 C36 C37 169.154(2) 1_555 1_555 1_555
C42 C36 N11 37.812(7) 1_555 1_555 1_555
N12 C36 C42 34.444(7) 1_555 1_555 1_555
N12 C36 C41 34.822(7) 1_555 1_555 1_555
N12 C36 C37 156.190(5) 1_555 1_555 1_555
N12 C36 N11 72.253(11) 1_555 1_555 1_555
C38 C36 N12 125.800(10) 1_555 1_555 1_555
C38 C36 C42 160.101(4) 1_555 1_555 1_555
C38 C36 C41 90.987(12) 1_555 1_555 1_555
C38 C36 C37 30.396(6) 1_555 1_555 1_555
C38 C36 N11 161.578(3) 1_555 1_555 1_555
C40 C36 C38 61.421(10) 1_555 1_555 1_555
C40 C36 N12 64.383(10) 1_555 1_555 1_555
C40 C36 C42 98.792(11) 1_555 1_555 1_555
C40 C36 C41 29.604(6) 1_555 1_555 1_555
C40 C36 C37 91.816(11) 1_555 1_555 1_555
C40 C36 N11 136.506(8) 1_555 1_555 1_555
C39 C36 C40 30.315(6) 1_555 1_555 1_555
C39 C36 C38 31.107(6) 1_555 1_555 1_555
C39 C36 N12 94.697(12) 1_555 1_555 1_555
C39 C36 C42 129.085(9) 1_555 1_555 1_555
C39 C36 C41 59.897(10) 1_555 1_555 1_555
C39 C36 C37 61.502(10) 1_555 1_555 1_555
C39 C36 N11 166.473(3) 1_555 1_555 1_555
Co3 C36 C39 159.5(18) 1_555 1_555 1_555
Co3 C36 C40 169.9(16) 1_555 1_555 1_555
Co3 C36 C38 128.5(17) 1_555 1_555 1_555
Co3 C36 N12 105.7(17) 1_555 1_555 1_555
Co3 C36 C42 71.4(18) 1_555 1_555 1_555
Co3 C36 C41 140.5(17) 1_555 1_555 1_555
Co3 C36 C37 98.1(17) 1_555 1_555 1_555
Co3 C36 N11 33.9(19) 1_555 1_555 1_555
C36 C37 C38 117.990(10) 1_555 1_555 1_555
C39 C37 C36 87.289(11) 1_555 1_555 1_555
C39 C37 C38 30.701(6) 1_555 1_555 1_555
C41 C37 C39 57.889(10) 1_555 1_555 1_555
C41 C37 C36 29.420(6) 1_555 1_555 1_555
C41 C37 C38 88.583(12) 1_555 1_555 1_555
N11 C37 C41 52.718(9) 1_555 1_555 1_555
N11 C37 C39 110.600(11) 1_555 1_555 1_555
N11 C37 C36 23.397(5) 1_555 1_555 1_555
N11 C37 C38 141.267(7) 1_555 1_555 1_555
C40 C37 N11 81.468(12) 1_555 1_555 1_555
C40 C37 C41 28.750(5) 1_555 1_555 1_555
C40 C37 C39 29.145(6) 1_555 1_555 1_555
C40 C37 C36 58.145(10) 1_555 1_555 1_555
C40 C37 C38 59.845(10) 1_555 1_555 1_555
C39 C38 C37 119.660(10) 1_555 1_555 1_555
C36 C38 C39 88.046(12) 1_555 1_555 1_555
C36 C38 C37 31.614(6) 1_555 1_555 1_555
C40 C38 C36 59.639(10) 1_555 1_555 1_555
C40 C38 C39 28.408(5) 1_555 1_555 1_555
C40 C38 C37 91.253(12) 1_555 1_555 1_555
C41 C38 C40 29.060(6) 1_555 1_555 1_555
C41 C38 C36 30.598(6) 1_555 1_555 1_555
C41 C38 C39 57.465(10) 1_555 1_555 1_555
C41 C38 C37 62.205(10) 1_555 1_555 1_555
C38 C39 C40 122.450(10) 1_555 1_555 1_555
C41 C39 C38 92.295(12) 1_555 1_555 1_555
C41 C39 C40 30.160(6) 1_555 1_555 1_555
C37 C39 C41 62.664(10) 1_555 1_555 1_555
C37 C39 C38 29.639(6) 1_555 1_555 1_555
C37 C39 C40 92.813(11) 1_555 1_555 1_555
C36 C39 C37 31.209(6) 1_555 1_555 1_555
C36 C39 C41 31.466(6) 1_555 1_555 1_555
C36 C39 C38 60.847(10) 1_555 1_555 1_555
C36 C39 C40 61.604(10) 1_555 1_555 1_555
C3 C4 C5 120.970(11) 1_555 1_555 1_555
C6 C4 C3 89.738(12) 1_555 1_555 1_555
C6 C4 C5 31.232(6) 1_555 1_555 1_555
C2 C4 C6 60.961(12) 1_555 1_555 1_555
C2 C4 C3 28.870(5) 1_555 1_555 1_555
C2 C4 C5 92.165(13) 1_555 1_555 1_555
C1 C4 C2 30.512(6) 1_555 1_555 1_555
C1 C4 C6 30.465(7) 1_555 1_555 1_555
C1 C4 C3 59.350(9) 1_555 1_555 1_555
C1 C4 C5 61.654(10) 1_555 1_555 1_555
C39 C40 C41 119.220(10) 1_555 1_555 1_555
C36 C40 C39 88.081(11) 1_555 1_555 1_555
C36 C40 C41 31.182(6) 1_555 1_555 1_555
C38 C40 C36 58.941(10) 1_555 1_555 1_555
C38 C40 C39 29.142(6) 1_555 1_555 1_555
C38 C40 C41 90.084(12) 1_555 1_555 1_555
N12 C40 C38 114.151(11) 1_555 1_555 1_555
N12 C40 C36 55.213(10) 1_555 1_555 1_555
N12 C40 C39 143.293(7) 1_555 1_555 1_555
N12 C40 C41 24.089(5) 1_555 1_555 1_555
C37 C40 N12 85.251(12) 1_555 1_555 1_555
C37 C40 C38 28.902(5) 1_555 1_555 1_555
C37 C40 C36 30.039(6) 1_555 1_555 1_555
C37 C40 C39 58.043(10) 1_555 1_555 1_555
C37 C40 C41 61.195(10) 1_555 1_555 1_555
N12 C41 C40 131.970(8) 1_555 1_555 1_555
C36 C41 N12 108.663(11) 1_555 1_555 1_555
C36 C41 C40 119.214(10) 1_555 1_555 1_555
C42 C41 C36 71.715(11) 1_555 1_555 1_555
C42 C41 N12 37.065(7) 1_555 1_555 1_555
C42 C41 C40 169.035(2) 1_555 1_555 1_555
N11 C41 C42 36.816(7) 1_555 1_555 1_555
N11 C41 C36 34.952(7) 1_555 1_555 1_555
N11 C41 N12 73.865(11) 1_555 1_555 1_555
N11 C41 C40 154.140(5) 1_555 1_555 1_555
C39 C41 N11 123.524(10) 1_555 1_555 1_555
C39 C41 C42 160.340(4) 1_555 1_555 1_555
C39 C41 C36 88.637(12) 1_555 1_555 1_555
C39 C41 N12 162.556(3) 1_555 1_555 1_555
C39 C41 C40 30.620(6) 1_555 1_555 1_555
C37 C41 C39 59.447(10) 1_555 1_555 1_555
C37 C41 N11 64.085(10) 1_555 1_555 1_555
C37 C41 C42 100.895(11) 1_555 1_555 1_555
C37 C41 C36 29.210(6) 1_555 1_555 1_555
C37 C41 N12 137.873(8) 1_555 1_555 1_555
C37 C41 C40 90.055(12) 1_555 1_555 1_555
C38 C41 C37 29.212(6) 1_555 1_555 1_555
C38 C41 C39 30.239(6) 1_555 1_555 1_555
C38 C41 N11 93.285(11) 1_555 1_555 1_555
C38 C41 C42 130.101(9) 1_555 1_555 1_555
C38 C41 C36 58.415(10) 1_555 1_555 1_555
C38 C41 N12 167.032(3) 1_555 1_555 1_555
C38 C41 C40 60.856(10) 1_555 1_555 1_555
Co1 C41 C38 160(3) 2_777 1_555 1_555
Co1 C41 C37 166(3) 2_777 1_555 1_555
Co1 C41 C39 131(2) 2_777 1_555 1_555
Co1 C41 N11 105.1(17) 2_777 1_555 1_555
Co1 C41 C42 68.7(19) 2_777 1_555 1_555
Co1 C41 C36 138.9(16) 2_777 1_555 1_555
Co1 C41 N12 32(2) 2_777 1_555 1_555
Co1 C41 C40 100.5(19) 2_777 1_555 1_555
N11 C42 N12 114.271(10) 1_555 1_555 1_555
C41 C42 N11 75.395(11) 1_555 1_555 1_555
C41 C42 N12 38.905(7) 1_555 1_555 1_555
C36 C42 C41 39.093(7) 1_555 1_555 1_555
C36 C42 N11 36.358(7) 1_555 1_555 1_555
C36 C42 N12 77.919(11) 1_555 1_555 1_555
Co1 C42 C36 108(2) 2_777 1_555 1_555
Co1 C42 C41 69(2) 2_777 1_555 1_555
Co1 C42 N11 144(3) 2_777 1_555 1_555
Co1 C42 N12 31(2) 2_777 1_555 1_555
Co3 C42 Co1 166(4) 1_555 1_555 2_777
Co3 C42 C36 66.2(15) 1_555 1_555 1_555
Co3 C42 C41 105.2(16) 1_555 1_555 1_555
Co3 C42 N11 30.2(14) 1_555 1_555 1_555
Co3 C42 N12 143.7(17) 1_555 1_555 1_555
C6 C5 C4 119.030(10) 1_555 1_555 1_555
C3 C5 C6 88.602(11) 1_555 1_555 1_555
C3 C5 C4 30.428(6) 1_555 1_555 1_555
C1 C5 C3 58.858(10) 1_555 1_555 1_555
C1 C5 C6 29.853(6) 1_555 1_555 1_555
C1 C5 C4 89.263(13) 1_555 1_555 1_555
N2 C5 C1 53.384(10) 1_555 1_555 1_555
N2 C5 C3 112.129(10) 1_555 1_555 1_555
N2 C5 C6 23.545(5) 1_555 1_555 1_555
N2 C5 C4 142.548(7) 1_555 1_555 1_555
C2 C5 N2 82.918(12) 1_555 1_555 1_555
C2 C5 C1 29.566(5) 1_555 1_555 1_555
C2 C5 C3 29.302(6) 1_555 1_555 1_555
C2 C5 C6 59.374(9) 1_555 1_555 1_555
C2 C5 C4 59.698(11) 1_555 1_555 1_555
C1 C6 N2 107.192(12) 1_555 1_555 1_555
C5 C6 C1 120.223(9) 1_555 1_555 1_555
C5 C6 N2 132.550(9) 1_555 1_555 1_555
C7 C6 C5 169.403(2) 1_555 1_555 1_555
C7 C6 C1 70.185(11) 1_555 1_555 1_555
C7 C6 N2 37.009(7) 1_555 1_555 1_555
N1 C6 C7 34.835(7) 1_555 1_555 1_555
N1 C6 C5 155.477(5) 1_555 1_555 1_555
N1 C6 C1 35.358(6) 1_555 1_555 1_555
N1 C6 N2 71.842(12) 1_555 1_555 1_555
C4 C6 N1 125.924(11) 1_555 1_555 1_555
C4 C6 C7 160.754(4) 1_555 1_555 1_555
C4 C6 C5 29.738(7) 1_555 1_555 1_555
C4 C6 C1 90.570(12) 1_555 1_555 1_555
C4 C6 N2 162.232(3) 1_555 1_555 1_555
C2 C6 C4 61.363(10) 1_555 1_555 1_555
C2 C6 N1 64.589(10) 1_555 1_555 1_555
C2 C6 C7 99.394(10) 1_555 1_555 1_555
C2 C6 C5 91.074(11) 1_555 1_555 1_555
C2 C6 C1 29.240(6) 1_555 1_555 1_555
C2 C6 N2 136.376(8) 1_555 1_555 1_555
C3 C6 C2 30.369(6) 1_555 1_555 1_555
C3 C6 C4 31.040(5) 1_555 1_555 1_555
C3 C6 N1 94.955(13) 1_555 1_555 1_555
C3 C6 C7 129.737(9) 1_555 1_555 1_555
C3 C6 C5 60.778(10) 1_555 1_555 1_555
C3 C6 C1 59.608(11) 1_555 1_555 1_555
C3 C6 N2 166.558(3) 1_555 1_555 1_555
Co1 C6 C3 164.1(19) 1_555 1_555 1_555
Co1 C6 C2 158(2) 1_555 1_555 1_555
Co1 C6 C4 137(2) 1_555 1_555 1_555
Co1 C6 N1 96(2) 1_555 1_555 1_555
Co1 C6 C7 62(2) 1_555 1_555 1_555
Co1 C6 C5 108(2) 1_555 1_555 1_555
Co1 C6 C1 131(2) 1_555 1_555 1_555
Co1 C6 N2 26(2) 1_555 1_555 1_555
N2 C7 N1 115.859(10) 1_555 1_555 1_555
C1 C7 N2 76.882(13) 1_555 1_555 1_555
C1 C7 N1 38.984(7) 1_555 1_555 1_555
C6 C7 C1 38.241(7) 1_555 1_555 1_555
C6 C7 N2 38.641(8) 1_555 1_555 1_555
C6 C7 N1 77.218(10) 1_555 1_555 1_555
Co1 C7 C6 77(3) 1_555 1_555 1_555
Co1 C7 C1 115(3) 1_555 1_555 1_555
Co1 C7 N2 39(3) 1_555 1_555 1_555
Co1 C7 N1 153(2) 1_555 1_555 1_555
Co3 C7 Co1 167(3) 1_444 1_555 1_555
Co3 C7 C6 111.7(17) 1_444 1_555 1_555
Co3 C7 C1 73.5(17) 1_444 1_555 1_555
Co3 C7 N2 150.4(17) 1_444 1_555 1_555
Co3 C7 N1 34.5(17) 1_444 1_555 1_555
N12 C7 Co3 130(3) 2_777 1_555 1_444
N12 C7 Co1 37.7(16) 2_777 1_555 1_555
N12 C7 C6 112(3) 2_777 1_555 1_555
N12 C7 C1 144(3) 2_777 1_555 1_555
N12 C7 N2 76(3) 2_777 1_555 1_555
N12 C7 N1 155(3) 2_777 1_555 1_555
C12 C13 N4 132.470(10) 1_555 1_555 1_555
C8 C13 C12 119.018(10) 1_555 1_555 1_555
C8 C13 N4 108.488(10) 1_555 1_555 1_555
C14 C13 C8 72.089(10) 1_555 1_555 1_555
C14 C13 C12 168.891(2) 1_555 1_555 1_555
C14 C13 N4 36.423(8) 1_555 1_555 1_555
N3 C13 C14 35.222(6) 1_555 1_555 1_555
N3 C13 C8 36.884(8) 1_555 1_555 1_555
N3 C13 C12 155.887(4) 1_555 1_555 1_555
N3 C13 N4 71.643(12) 1_555 1_555 1_555
C11 C13 N3 124.649(9) 1_555 1_555 1_555
C11 C13 C14 159.865(5) 1_555 1_555 1_555
C11 C13 C8 87.776(10) 1_555 1_555 1_555
C11 C13 C12 31.242(7) 1_555 1_555 1_555
C11 C13 N4 163.679(4) 1_555 1_555 1_555
C9 C13 C11 59.606(10) 1_555 1_555 1_555
C9 C13 N3 65.060(13) 1_555 1_555 1_555
C9 C13 C14 100.260(13) 1_555 1_555 1_555
C9 C13 C8 28.176(6) 1_555 1_555 1_555
C9 C13 C12 90.845(13) 1_555 1_555 1_555
C9 C13 N4 136.629(7) 1_555 1_555 1_555
C10 C13 C9 29.714(5) 1_555 1_555 1_555
C10 C13 C11 29.909(7) 1_555 1_555 1_555
C10 C13 N3 94.774(13) 1_555 1_555 1_555
C10 C13 C14 129.964(11) 1_555 1_555 1_555
C10 C13 C8 57.890(9) 1_555 1_555 1_555
C10 C13 C12 61.136(12) 1_555 1_555 1_555
C10 C13 N4 166.171(3) 1_555 1_555 1_555
Co2 C13 C10 160.2(19) 1_555 1_555 1_555
Co2 C13 C9 163(2) 1_555 1_555 1_555
Co2 C13 C11 133.0(17) 1_555 1_555 1_555
Co2 C13 N3 101.3(17) 1_555 1_555 1_555
Co2 C13 C14 66.6(17) 1_555 1_555 1_555
Co2 C13 C8 137.2(18) 1_555 1_555 1_555
Co2 C13 C12 102.5(17) 1_555 1_555 1_555
Co2 C13 N4 31.0(17) 1_555 1_555 1_555
C13 C12 C11 117.440(12) 1_555 1_555 1_555
C8 C12 C13 30.848(5) 1_555 1_555 1_555
C8 C12 C11 86.592(13) 1_555 1_555 1_555
C10 C12 C8 57.944(12) 1_555 1_555 1_555
C10 C12 C13 88.786(13) 1_555 1_555 1_555
C10 C12 C11 28.684(5) 1_555 1_555 1_555
N4 C12 C10 112.424(11) 1_555 1_555 1_555
N4 C12 C8 54.513(8) 1_555 1_555 1_555
N4 C12 C13 23.674(5) 1_555 1_555 1_555
N4 C12 C11 141.100(9) 1_555 1_555 1_555
C9 C12 N4 83.400(10) 1_555 1_555 1_555
C9 C12 C10 29.047(6) 1_555 1_555 1_555
C9 C12 C8 28.898(6) 1_555 1_555 1_555
C9 C12 C13 59.745(10) 1_555 1_555 1_555
C9 C12 C11 57.700(9) 1_555 1_555 1_555
C35 C12 C9 117(2) 2_877 1_555 1_555
C35 C12 N4 72(2) 2_877 1_555 1_555
C35 C12 C10 124(3) 2_877 1_555 1_555
C35 C12 C8 103(2) 2_877 1_555 1_555
C35 C12 C13 86(2) 2_877 1_555 1_555
C35 C12 C11 124(3) 2_877 1_555 1_555
N6 Co1 N12 111(4) 2_776 1_555 2_777
N2 Co1 N6 115(3) 1_555 1_555 2_776
N2 Co1 N12 101(4) 1_555 1_555 2_777
N3 Co1 N2 119(3) 1_555 1_555 1_555
N3 Co1 N6 102(3) 1_555 1_555 2_776
N3 Co1 N12 108(3) 1_555 1_555 2_777
C7 Co1 N3 123(2) 1_555 1_555 1_555
C7 Co1 N2 24.5(11) 1_555 1_555 1_555
C7 Co1 N6 130(2) 1_555 1_555 2_776
C7 Co1 N12 77(3) 1_555 1_555 2_777
C14 Co1 C7 145.9(19) 1_555 1_555 1_555
C14 Co1 N3 23.5(8) 1_555 1_555 1_555
C14 Co1 N2 136(3) 1_555 1_555 1_555
C14 Co1 N6 79(2) 1_555 1_555 2_776
C14 Co1 N12 112(2) 1_555 1_555 2_777
C42 Co1 C14 92.6(19) 2_777 1_555 1_555
C42 Co1 C7 89(2) 2_777 1_555 1_555
C42 Co1 N3 87.9(19) 2_777 1_555 1_555
C42 Co1 N2 114(3) 2_777 1_555 1_555
C42 Co1 N6 116(3) 2_777 1_555 2_776
C42 Co1 N12 20.4(11) 2_777 1_555 2_777
C41 Co1 C42 42.2(10) 2_777 1_555 2_777
C41 Co1 C14 129(2) 2_777 1_555 1_555
C41 Co1 C7 71(3) 2_777 1_555 1_555
C41 Co1 N3 129.9(18) 2_777 1_555 1_555
C41 Co1 N2 91(3) 2_777 1_555 1_555
C41 Co1 N6 99(4) 2_777 1_555 2_776
C41 Co1 N12 22.1(16) 2_777 1_555 2_777
C20 Co1 C41 85(3) 2_776 1_555 2_777
C20 Co1 C42 94(2) 2_776 1_555 2_777
C20 Co1 C14 73.0(19) 2_776 1_555 1_555
C20 Co1 C7 140.8(19) 2_776 1_555 1_555
C20 Co1 N3 96(2) 2_776 1_555 1_555
C20 Co1 N2 134(3) 2_776 1_555 1_555
C20 Co1 N6 23.1(16) 2_776 1_555 2_776
C20 Co1 N12 92(4) 2_776 1_555 2_777
C21 Co1 C20 42.7(10) 2_776 1_555 2_776
C21 Co1 C41 116(3) 2_776 1_555 2_777
C21 Co1 C42 136(2) 2_776 1_555 2_777
C21 Co1 C14 77.1(17) 2_776 1_555 1_555
C21 Co1 C7 122.6(18) 2_776 1_555 1_555
C21 Co1 N3 96(2) 2_776 1_555 1_555
C21 Co1 N2 102(3) 2_776 1_555 1_555
C21 Co1 N6 20.5(14) 2_776 1_555 2_776
C21 Co1 N12 131(4) 2_776 1_555 2_777
C8 Co1 C21 117.6(18) 1_555 1_555 2_776
C8 Co1 C20 109.8(17) 1_555 1_555 2_776
C8 Co1 C41 112.9(17) 1_555 1_555 2_777
C8 Co1 C42 71.2(17) 1_555 1_555 2_777
C8 Co1 C14 41.8(6) 1_555 1_555 1_555
C8 Co1 C7 108.1(18) 1_555 1_555 1_555
C8 Co1 N3 21.3(8) 1_555 1_555 1_555
C8 Co1 N2 113(3) 1_555 1_555 1_555
C8 Co1 N6 120(2) 1_555 1_555 2_776
C8 Co1 N12 91(3) 1_555 1_555 2_777
C6 Co1 C8 120.7(19) 1_555 1_555 1_555
C6 Co1 C21 84.7(16) 1_555 1_555 2_776
C6 Co1 C20 120.4(19) 1_555 1_555 2_776
C6 Co1 C41 101(2) 1_555 1_555 2_777
C6 Co1 C42 130(2) 1_555 1_555 2_777
C6 Co1 C14 129.9(19) 1_555 1_555 1_555
C6 Co1 C7 41.1(8) 1_555 1_555 1_555
C6 Co1 N3 120(2) 1_555 1_555 1_555
C6 Co1 N2 17.3(16) 1_555 1_555 1_555
C6 Co1 N6 99(2) 1_555 1_555 2_776
C6 Co1 N12 115(3) 1_555 1_555 2_777
N5 Co2 N10 112(3) 1_555 1_555 2_877
N7 Co2 N5 105(3) 1_555 1_555 1_555
N7 Co2 N10 109(3) 1_555 1_555 2_877
N4 Co2 N7 117(3) 1_555 1_555 1_555
N4 Co2 N5 112(2) 1_555 1_555 1_555
N4 Co2 N10 103(3) 1_555 1_555 2_877
C28 Co2 N4 123(3) 1_555 1_555 1_555
C28 Co2 N7 25.5(11) 1_555 1_555 1_555
C28 Co2 N5 118(2) 1_555 1_555 1_555
C28 Co2 N10 83(3) 1_555 1_555 2_877
C35 Co2 C28 96(2) 2_877 1_555 1_555
C35 Co2 N4 82(2) 2_877 1_555 1_555
C35 Co2 N7 121(2) 2_877 1_555 1_555
C35 Co2 N5 120(2) 2_877 1_555 1_555
C35 Co2 N10 21.2(13) 2_877 1_555 2_877
C15 Co2 C35 99(2) 1_555 1_555 2_877
C15 Co2 C28 135(2) 1_555 1_555 1_555
C15 Co2 N4 102(2) 1_555 1_555 1_555
C15 Co2 N7 127(2) 1_555 1_555 1_555
C15 Co2 N5 23.2(10) 1_555 1_555 1_555
C15 Co2 N10 95(3) 1_555 1_555 2_877
C21 Co2 C15 43.5(9) 1_555 1_555 1_555
C21 Co2 C35 132(2) 1_555 1_555 2_877
C21 Co2 C28 97(2) 1_555 1_555 1_555
C21 Co2 N4 126(2) 1_555 1_555 1_555
C21 Co2 N7 83(2) 1_555 1_555 1_555
C21 Co2 N5 21.6(10) 1_555 1_555 1_555
C21 Co2 N10 117(3) 1_555 1_555 2_877
C34 Co2 C21 94.2(19) 2_877 1_555 1_555
C34 Co2 C15 80(2) 2_877 1_555 1_555
C34 Co2 C35 42.3(10) 2_877 1_555 2_877
C34 Co2 C28 82.8(19) 2_877 1_555 1_555
C34 Co2 N4 123(3) 2_877 1_555 1_555
C34 Co2 N7 105(2) 2_877 1_555 1_555
C34 Co2 N5 92(2) 2_877 1_555 1_555
C34 Co2 N10 23.0(17) 2_877 1_555 2_877
C14 Co2 C34 128.0(18) 1_555 1_555 2_877
C14 Co2 C21 105.8(16) 1_555 1_555 1_555
C14 Co2 C15 83.0(18) 1_555 1_555 1_555
C14 Co2 C35 93.7(17) 1_555 1_555 2_877
C14 Co2 C28 139(2) 1_555 1_555 1_555
C14 Co2 N4 21.1(9) 1_555 1_555 1_555
C14 Co2 N7 124(2) 1_555 1_555 1_555
C14 Co2 N5 90.6(17) 1_555 1_555 1_555
C14 Co2 N10 114(3) 1_555 1_555 2_877
C13 Co2 C14 40.2(7) 1_555 1_555 1_555
C13 Co2 C34 108.9(16) 1_555 1_555 2_877
C13 Co2 C21 145.9(14) 1_555 1_555 1_555
C13 Co2 C15 115.2(16) 1_555 1_555 1_555
C13 Co2 C35 66.6(18) 1_555 1_555 2_877
C13 Co2 C28 110(2) 1_555 1_555 1_555
C13 Co2 N4 19.7(13) 1_555 1_555 1_555
C13 Co2 N7 113(2) 1_555 1_555 1_555
C13 Co2 N5 129.3(15) 1_555 1_555 1_555
C13 Co2 N10 87(3) 1_555 1_555 2_877
N11 Co3 N9 103(2) 1_555 1_555 1_555
N8 Co3 N11 128(4) 1_555 1_555 1_555
N8 Co3 N9 100(3) 1_555 1_555 1_555
N1 Co3 N8 108(3) 1_666 1_555 1_555
N1 Co3 N11 102(2) 1_666 1_555 1_555
N1 Co3 N9 117(3) 1_666 1_555 1_555
C28 Co3 N1 109(3) 1_555 1_555 1_666
C28 Co3 N8 25.2(15) 1_555 1_555 1_555
C28 Co3 N11 145(2) 1_555 1_555 1_555
C28 Co3 N9 78(2) 1_555 1_555 1_555
C29 Co3 C28 71(2) 1_555 1_555 1_555
C29 Co3 N1 140(2) 1_555 1_555 1_666
C29 Co3 N8 89(3) 1_555 1_555 1_555
C29 Co3 N11 95(2) 1_555 1_555 1_555
C29 Co3 N9 23.1(9) 1_555 1_555 1_555
C36 Co3 C29 90(3) 1_555 1_555 1_555
C36 Co3 C28 158(3) 1_555 1_555 1_555
C36 Co3 N1 92(3) 1_555 1_555 1_666
C36 Co3 N8 149(3) 1_555 1_555 1_555
C36 Co3 N11 22.2(10) 1_555 1_555 1_555
C36 Co3 N9 90(3) 1_555 1_555 1_555
C7 Co3 C36 72(3) 1_666 1_555 1_555
C7 Co3 C29 142.5(19) 1_666 1_555 1_555
C7 Co3 C28 130(2) 1_666 1_555 1_555
C7 Co3 N1 21.6(8) 1_666 1_555 1_666
C7 Co3 N8 124(3) 1_666 1_555 1_555
C7 Co3 N11 80(2) 1_666 1_555 1_555
C7 Co3 N9 122(2) 1_666 1_555 1_555
C35 Co3 C7 103.0(17) 1_555 1_555 1_666
C35 Co3 C36 89(2) 1_555 1_555 1_555
C35 Co3 C29 42.5(7) 1_555 1_555 1_555
C35 Co3 C28 84.9(19) 1_555 1_555 1_555
C35 Co3 N1 98(2) 1_555 1_555 1_666
C35 Co3 N8 110(3) 1_555 1_555 1_555
C35 Co3 N11 107(2) 1_555 1_555 1_555
C35 Co3 N9 19.5(11) 1_555 1_555 1_555
C42 Co3 C35 120(2) 1_555 1_555 1_555
C42 Co3 C7 93(2) 1_555 1_555 1_666
C42 Co3 C36 42.5(7) 1_555 1_555 1_555
C42 Co3 C29 95(3) 1_555 1_555 1_555
C42 Co3 C28 125(2) 1_555 1_555 1_555
C42 Co3 N1 114(3) 1_555 1_555 1_666
C42 Co3 N8 107(3) 1_555 1_555 1_555
C42 Co3 N11 20.6(11) 1_555 1_555 1_555
C42 Co3 N9 110(3) 1_555 1_555 1_555
C1 Co3 C42 131(2) 1_666 1_555 1_555
C1 Co3 C35 92.5(18) 1_666 1_555 1_555
C1 Co3 C7 40.6(8) 1_666 1_555 1_666
C1 Co3 C36 111(2) 1_666 1_555 1_555
C1 Co3 C29 131(2) 1_666 1_555 1_555
C1 Co3 C28 90(2) 1_666 1_555 1_555
C1 Co3 N1 19.0(11) 1_666 1_555 1_666
C1 Co3 N8 93(3) 1_666 1_555 1_555
C1 Co3 N11 120.8(19) 1_666 1_555 1_555
C1 Co3 N9 110(2) 1_666 1_555 1_555
C1 N1 C7 103.911(10) 1_555 1_555 1_555
Co3 N1 C1 132(2) 1_444 1_555 1_555
Co3 N1 C7 124(2) 1_444 1_555 1_555
N2 N1 Co3 156(2) 1_555 1_555 1_444
N2 N1 C1 71.702(11) 1_555 1_555 1_555
N2 N1 C7 32.216(7) 1_555 1_555 1_555
C6 N1 N2 35.731(6) 1_555 1_555 1_555
C6 N1 Co3 168(2) 1_555 1_555 1_444
C6 N1 C1 35.976(8) 1_555 1_555 1_555
C6 N1 C7 67.947(11) 1_555 1_555 1_555
C2 N1 C6 61.361(12) 1_555 1_555 1_555
C2 N1 N2 97.070(12) 1_555 1_555 1_555
C2 N1 Co3 107(2) 1_555 1_555 1_444
C2 N1 C1 25.396(5) 1_555 1_555 1_555
C2 N1 C7 129.250(8) 1_555 1_555 1_555
N11 N1 C2 144.9(19) 1_444 1_555 1_555
N11 N1 C6 153.3(19) 1_444 1_555 1_555
N11 N1 N2 117.7(19) 1_444 1_555 1_555
N11 N1 Co3 38.4(15) 1_444 1_555 1_444
N11 N1 C1 169.9(19) 1_444 1_555 1_555
N11 N1 C7 85.5(19) 1_444 1_555 1_555
C34 N10 C35 102.650(10) 1_555 1_555 1_555
Co2 N10 C34 125(4) 2_877 1_555 1_555
Co2 N10 C35 126(4) 2_877 1_555 1_555
N9 N10 Co2 152(4) 1_555 1_555 2_877
N9 N10 C34 71.156(10) 1_555 1_555 1_555
N9 N10 C35 31.494(5) 1_555 1_555 1_555
C29 N10 N9 34.716(6) 1_555 1_555 1_555
C29 N10 Co2 153(4) 1_555 1_555 2_877
C29 N10 C34 36.440(6) 1_555 1_555 1_555
C29 N10 C35 66.210(9) 1_555 1_555 1_555
C33 N10 C29 60.374(9) 1_555 1_555 1_555
C33 N10 N9 95.089(10) 1_555 1_555 1_555
C33 N10 Co2 103(4) 1_555 1_555 2_877
C33 N10 C34 23.934(4) 1_555 1_555 1_555
C33 N10 C35 126.582(8) 1_555 1_555 1_555
N4 N10 C33 140(3) 2_877 1_555 1_555
N4 N10 C29 143(3) 2_877 1_555 1_555
N4 N10 N9 115(3) 2_877 1_555 1_555
N4 N10 Co2 40(2) 2_877 1_555 2_877
N4 N10 C34 154(3) 2_877 1_555 1_555
N4 N10 C35 86(3) 2_877 1_555 1_555
C42 N11 C36 105.830(11) 1_555 1_555 1_555
Co3 N11 C42 129(2) 1_555 1_555 1_555
Co3 N11 C36 124(3) 1_555 1_555 1_555
C41 N11 Co3 161(3) 1_555 1_555 1_555
C41 N11 C42 67.788(10) 1_555 1_555 1_555
C41 N11 C36 38.129(7) 1_555 1_555 1_555
N12 N11 C41 35.701(7) 1_555 1_555 1_555
N12 N11 Co3 160(2) 1_555 1_555 1_555
N12 N11 C42 32.105(6) 1_555 1_555 1_555
N12 N11 C36 73.731(11) 1_555 1_555 1_555
C37 N11 N12 98.867(11) 1_555 1_555 1_555
C37 N11 C41 63.197(10) 1_555 1_555 1_555
C37 N11 Co3 99(3) 1_555 1_555 1_555
C37 N11 C42 130.971(9) 1_555 1_555 1_555
C37 N11 C36 25.163(5) 1_555 1_555 1_555
N9 N11 C37 80(4) 1_555 1_555 1_555
N9 N11 N12 139(3) 1_555 1_555 1_555
N9 N11 C41 127(4) 1_555 1_555 1_555
N9 N11 Co3 38.1(15) 1_555 1_555 1_555
N9 N11 C42 132(4) 1_555 1_555 1_555
N9 N11 C36 99(4) 1_555 1_555 1_555
N1 N11 N9 66.5(18) 1_666 1_555 1_555
N1 N11 C37 79(3) 1_666 1_555 1_555
N1 N11 N12 154(3) 1_666 1_555 1_555
N1 N11 C41 134(2) 1_666 1_555 1_555
N1 N11 Co3 39.7(14) 1_666 1_555 1_555
N1 N11 C42 142(3) 1_666 1_555 1_555
N1 N11 C36 102(2) 1_666 1_555 1_555
C41 N12 C42 104.030(11) 1_555 1_555 1_555
Co1 N12 C41 126(4) 2_777 1_555 1_555
Co1 N12 C42 129(3) 2_777 1_555 1_555
N11 N12 Co1 160(3) 1_555 1_555 2_777
N11 N12 C41 70.434(11) 1_555 1_555 1_555
N11 N12 C42 33.624(6) 1_555 1_555 1_555
C36 N12 N11 34.016(6) 1_555 1_555 1_555
C36 N12 Co1 159(5) 1_555 1_555 2_777
C36 N12 C41 36.516(7) 1_555 1_555 1_555
C36 N12 C42 67.636(10) 1_555 1_555 1_555
C40 N12 C36 60.404(10) 1_555 1_555 1_555
C40 N12 N11 94.369(12) 1_555 1_555 1_555
C40 N12 Co1 102(3) 1_555 1_555 2_777
C40 N12 C41 23.941(5) 1_555 1_555 1_555
C40 N12 C42 127.971(9) 1_555 1_555 1_555
N2 N12 C40 81(4) 2_777 1_555 1_555
N2 N12 C36 136(4) 2_777 1_555 1_555
N2 N12 N11 156(4) 2_777 1_555 1_555
N2 N12 Co1 40.3(17) 2_777 1_555 2_777
N2 N12 C41 103(4) 2_777 1_555 1_555
N2 N12 C42 143(5) 2_777 1_555 1_555
C7 N12 N2 24.9(8) 2_777 1_555 2_777
C7 N12 C40 74(5) 2_777 1_555 1_555
C7 N12 C36 116(4) 2_777 1_555 1_555
C7 N12 N11 131(4) 2_777 1_555 1_555
C7 N12 Co1 65(2) 2_777 1_555 2_777
C7 N12 C41 90(5) 2_777 1_555 1_555
C7 N12 C42 131(5) 2_777 1_555 1_555
C6 N2 C7 104.350(13) 1_555 1_555 1_555
Co1 N2 C6 137(3) 1_555 1_555 1_555
Co1 N2 C7 116(4) 1_555 1_555 1_555
C1 N2 Co1 165(3) 1_555 1_555 1_555
C1 N2 C6 36.660(7) 1_555 1_555 1_555
C1 N2 C7 67.691(11) 1_555 1_555 1_555
N1 N2 C1 35.771(8) 1_555 1_555 1_555
N1 N2 Co1 146(4) 1_555 1_555 1_555
N1 N2 C6 72.426(12) 1_555 1_555 1_555
N1 N2 C7 31.925(5) 1_555 1_555 1_555
C5 N2 N1 96.301(12) 1_555 1_555 1_555
C5 N2 C1 60.554(9) 1_555 1_555 1_555
C5 N2 Co1 114(4) 1_555 1_555 1_555
C5 N2 C6 23.905(5) 1_555 1_555 1_555
C5 N2 C7 128.223(10) 1_555 1_555 1_555
N12 N2 C5 147(3) 2_777 1_555 1_555
N12 N2 N1 108(3) 2_777 1_555 1_555
N12 N2 C1 139(3) 2_777 1_555 1_555
N12 N2 Co1 38(2) 2_777 1_555 1_555
N12 N2 C6 157(3) 2_777 1_555 1_555
N12 N2 C7 79(3) 2_777 1_555 1_555
C8 N3 C14 105.284(12) 1_555 1_555 1_555
Co1 N3 C8 126(2) 1_555 1_555 1_555
Co1 N3 C14 118(2) 1_555 1_555 1_555
N4 N3 Co1 141(2) 1_555 1_555 1_555
N4 N3 C8 73.278(10) 1_555 1_555 1_555
N4 N3 C14 32.010(7) 1_555 1_555 1_555
C13 N3 N4 35.843(8) 1_555 1_555 1_555
C13 N3 Co1 148(2) 1_555 1_555 1_555
C13 N3 C8 37.459(6) 1_555 1_555 1_555
C13 N3 C14 67.851(13) 1_555 1_555 1_555
C9 N3 C13 61.242(10) 1_555 1_555 1_555
C9 N3 N4 97.055(10) 1_555 1_555 1_555
C9 N3 Co1 107(2) 1_555 1_555 1_555
C9 N3 C8 23.783(6) 1_555 1_555 1_555
C9 N3 C14 129.052(9) 1_555 1_555 1_555
N6 N3 C9 144(2) 2_776 1_555 1_555
N6 N3 C13 139.4(19) 2_776 1_555 1_555
N6 N3 N4 109.3(19) 2_776 1_555 1_555
N6 N3 Co1 38.6(16) 2_776 1_555 1_555
N6 N3 C8 156(2) 2_776 1_555 1_555
N6 N3 C14 80.3(19) 2_776 1_555 1_555
C13 N4 C14 104.990(12) 1_555 1_555 1_555
Co2 N4 C13 129(3) 1_555 1_555 1_555
Co2 N4 C14 123(3) 1_555 1_555 1_555
N3 N4 Co2 153(3) 1_555 1_555 1_555
N3 N4 C13 72.514(10) 1_555 1_555 1_555
N3 N4 C14 32.479(7) 1_555 1_555 1_555
C8 N4 N3 36.196(7) 1_555 1_555 1_555
C8 N4 Co2 161(3) 1_555 1_555 1_555
C8 N4 C13 36.342(6) 1_555 1_555 1_555
C8 N4 C14 68.673(13) 1_555 1_555 1_555
C12 N4 C8 60.190(11) 1_555 1_555 1_555
C12 N4 N3 96.370(10) 1_555 1_555 1_555
C12 N4 Co2 106(3) 1_555 1_555 1_555
C12 N4 C13 23.856(6) 1_555 1_555 1_555
C12 N4 C14 128.846(8) 1_555 1_555 1_555
N10 N4 C12 79(3) 2_877 1_555 1_555
N10 N4 C8 124(3) 2_877 1_555 1_555
N10 N4 N3 142(3) 2_877 1_555 1_555
N10 N4 Co2 36.8(16) 2_877 1_555 1_555
N10 N4 C13 98(3) 2_877 1_555 1_555
N10 N4 C14 137(3) 2_877 1_555 1_555
C15 N5 C21 106.297(9) 1_555 1_555 1_555
Co2 N5 C15 123(2) 1_555 1_555 1_555
Co2 N5 C21 126(2) 1_555 1_555 1_555
N6 N5 Co2 154.4(18) 1_555 1_555 1_555
N6 N5 C15 72.839(9) 1_555 1_555 1_555
N6 N5 C21 33.461(5) 1_555 1_555 1_555
C20 N5 N6 36.051(6) 1_555 1_555 1_555
C20 N5 Co2 155(2) 1_555 1_555 1_555
C20 N5 C15 36.788(5) 1_555 1_555 1_555
C20 N5 C21 69.509(9) 1_555 1_555 1_555
C16 N5 C20 61.367(7) 1_555 1_555 1_555
C16 N5 N6 97.418(8) 1_555 1_555 1_555
C16 N5 Co2 100(2) 1_555 1_555 1_555
C16 N5 C15 24.579(4) 1_555 1_555 1_555
C16 N5 C21 130.875(7) 1_555 1_555 1_555
C20 N6 C21 106.990(8) 1_555 1_555 1_555
Co1 N6 C20 122(4) 2_776 1_555 1_555
Co1 N6 C21 127(4) 2_776 1_555 1_555
N5 N6 Co1 157(4) 1_555 1_555 2_776
N5 N6 C20 72.533(8) 1_555 1_555 1_555
N5 N6 C21 34.463(5) 1_555 1_555 1_555
C15 N6 N5 36.206(5) 1_555 1_555 1_555
C15 N6 Co1 155(3) 1_555 1_555 2_776
C15 N6 C20 36.327(5) 1_555 1_555 1_555
C15 N6 C21 70.668(9) 1_555 1_555 1_555
C19 N6 C15 60.013(8) 1_555 1_555 1_555
C19 N6 N5 96.218(9) 1_555 1_555 1_555
C19 N6 Co1 99(4) 1_555 1_555 2_776
C19 N6 C20 23.685(4) 1_555 1_555 1_555
C19 N6 C21 130.671(6) 1_555 1_555 1_555
N3 N6 C19 95(3) 2_776 1_555 1_555
N3 N6 C15 122(3) 2_776 1_555 1_555
N3 N6 N5 123(3) 2_776 1_555 1_555
N3 N6 Co1 39.9(17) 2_776 1_555 2_776
N3 N6 C20 108(3) 2_776 1_555 1_555
N3 N6 C21 111(3) 2_776 1_555 1_555
C22 N7 C28 109.266(12) 1_555 1_555 1_555
Co2 N7 C22 141(3) 1_555 1_555 1_555
Co2 N7 C28 110(3) 1_555 1_555 1_555
N8 N7 Co2 146(3) 1_555 1_555 1_555
N8 N7 C22 73.644(11) 1_555 1_555 1_555
N8 N7 C28 35.623(7) 1_555 1_555 1_555
C27 N7 N8 36.988(7) 1_555 1_555 1_555
C27 N7 Co2 176(3) 1_555 1_555 1_555
C27 N7 C22 36.663(7) 1_555 1_555 1_555
C27 N7 C28 72.606(12) 1_555 1_555 1_555
C23 N7 C27 60.894(10) 1_555 1_555 1_555
C23 N7 N8 97.863(11) 1_555 1_555 1_555
C23 N7 Co2 117(3) 1_555 1_555 1_555
C23 N7 C22 24.234(5) 1_555 1_555 1_555
C23 N7 C28 133.483(8) 1_555 1_555 1_555
C27 N8 C28 105.951(12) 1_555 1_555 1_555
Co3 N8 C27 138(5) 1_555 1_555 1_555
Co3 N8 C28 115(5) 1_555 1_555 1_555
N7 N8 Co3 148(5) 1_555 1_555 1_555
N7 N8 C27 72.435(11) 1_555 1_555 1_555
N7 N8 C28 33.524(7) 1_555 1_555 1_555
C22 N8 N7 36.102(7) 1_555 1_555 1_555
C22 N8 Co3 171(5) 1_555 1_555 1_555
C22 N8 C27 36.341(7) 1_555 1_555 1_555
C22 N8 C28 69.625(12) 1_555 1_555 1_555
C26 N8 C22 59.938(10) 1_555 1_555 1_555
C26 N8 N7 96.029(11) 1_555 1_555 1_555
C26 N8 Co3 115(5) 1_555 1_555 1_555
C26 N8 C27 23.698(5) 1_555 1_555 1_555
C26 N8 C28 129.547(9) 1_555 1_555 1_555
N9 N8 C26 150(3) 1_555 1_555 1_555
N9 N8 C22 148(4) 1_555 1_555 1_555
N9 N8 N7 113(3) 1_555 1_555 1_555
N9 N8 Co3 39(2) 1_555 1_555 1_555
N9 N8 C27 172(3) 1_555 1_555 1_555
N9 N8 C28 79(3) 1_555 1_555 1_555
C29 N9 C35 106.197(10) 1_555 1_555 1_555
Co3 N9 C29 123(2) 1_555 1_555 1_555
Co3 N9 C35 131(2) 1_555 1_555 1_555
C34 N9 Co3 160(2) 1_555 1_555 1_555
C34 N9 C29 37.779(6) 1_555 1_555 1_555
C34 N9 C35 68.418(9) 1_555 1_555 1_555
N10 N9 C34 36.910(6) 1_555 1_555 1_555
N10 N9 Co3 163(2) 1_555 1_555 1_555
N10 N9 C29 74.689(10) 1_555 1_555 1_555
N10 N9 C35 31.509(5) 1_555 1_555 1_555
C30 N9 N10 98.586(10) 1_555 1_555 1_555
C30 N9 C34 61.680(9) 1_555 1_555 1_555
C30 N9 Co3 99(2) 1_555 1_555 1_555
C30 N9 C29 23.913(4) 1_555 1_555 1_555
C30 N9 C35 130.091(8) 1_555 1_555 1_555
N8 N9 C30 78(3) 1_555 1_555 1_555
N8 N9 N10 146(3) 1_555 1_555 1_555
N8 N9 C34 128(2) 1_555 1_555 1_555
N8 N9 Co3 40.8(16) 1_555 1_555 1_555
N8 N9 C29 98(2) 1_555 1_555 1_555
N8 N9 C35 139(3) 1_555 1_555 1_555
N11 N9 N8 72(2) 1_555 1_555 1_555
N11 N9 C30 87(2) 1_555 1_555 1_555
N11 N9 N10 142(2) 1_555 1_555 1_555
N11 N9 C34 131.4(19) 1_555 1_555 1_555
N11 N9 Co3 38.8(15) 1_555 1_555 1_555
N11 N9 C29 105.2(19) 1_555 1_555 1_555
N11 N9 C35 130(2) 1_555 1_555 1_555
C28 N9 N11 97(2) 1_555 1_555 1_555
C28 N9 N8 25.4(7) 1_555 1_555 1_555
C28 N9 C30 76(2) 1_555 1_555 1_555
C28 N9 N10 121(3) 1_555 1_555 1_555
C28 N9 C34 109(2) 1_555 1_555 1_555
C28 N9 Co3 65(2) 1_555 1_555 1_555
C28 N9 C29 89(2) 1_555 1_555 1_555
C28 N9 C35 121(3) 1_555 1_555 1_555
####################################################################### 
# 
# 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_np_ZIF-9_3DED
_database_code_depnum_ccdc_archive 'CCDC 2493472'
loop_
_audit_author_name
_audit_author_address
'Sebastian Henke'
;TU Dortmund
Germany
;
_audit_update_record             
;
2025-10-06 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H30 Co3 N12'
_chemical_formula_weight         879.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.340(2)
_cell_length_b                   14.680(3)
_cell_length_c                   14.610(3)
_cell_angle_alpha                111.07(3)
_cell_angle_beta                 108.14(3)
_cell_angle_gamma                94.47(3)
_cell_volume                     2106.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    96(2)
_cell_measurement_reflns_used    23530
_cell_measurement_theta_min      0.054
_cell_measurement_theta_max      0.899

_exptl_crystal_description       stubby
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             331
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      96(2)
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_type           electron
_diffrn_source                   ?
_diffrn_measurement_device_type  'JEOL JEM 2100 LaB6'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23530
_diffrn_reflns_av_unetI/netI     0.1847
_diffrn_reflns_av_R_equivalents  0.1783
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         0.054
_diffrn_reflns_theta_max         0.899
_diffrn_reflns_theta_full        0.863
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measured_fraction_theta_full 0.885
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_Laue_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_point_group_measured_fraction_full 0.885
_reflns_number_total             7572
_reflns_number_gt                4375
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
Stef Smeets, Bin Wang, Magdalena O. Cichocka, Jonas Angstrom, & Wei Wan.
(2018, April 11). Instamatic (Version 0.6).
Zenodo. http://doi.org/10.5281/zenodo.1217026
;
_computing_cell_refinement       
;
KABSCH, W. XDS. Acta Crystallogr. D, 2010, 66: 125-132.
;
_computing_data_reduction        
;
KABSCH, W. XDS. Acta Crystallogr. D, 2010, 66: 125-132.
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2534P)²+0.2200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       1870(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7572
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1990
_refine_ls_R_factor_gt           0.1501
_refine_ls_wR_factor_ref         0.4509
_refine_ls_wR_factor_gt          0.3922
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.7594(3) 0.6824(2) 0.42876(19) 0.0415(7) Uani 1 1 d . . . . .
Co2 Co 1.2021(3) 1.0081(2) 0.76104(19) 0.0403(7) Uani 1 1 d . . . . .
Co3 Co 1.4346(3) 1.2741(2) 1.20930(19) 0.0412(7) Uani 1 1 d . . . . .
N1 N 0.5554(7) 0.3928(5) 0.2201(6) 0.0416(17) Uani 1 1 d . . . . .
N2 N 0.6963(8) 0.5466(5) 0.3066(6) 0.0447(18) Uani 1 1 d . . . . .
N3 N 0.9370(7) 0.7391(6) 0.5460(5) 0.047(2) Uani 1 1 d . . . . .
N4 N 1.0703(7) 0.8748(6) 0.6915(5) 0.046(2) Uani 1 1 d . . . . .
N5 N 1.2151(7) 1.0684(6) 0.6559(6) 0.0408(16) Uani 1 1 d . . . . .
N6 N 1.2658(8) 1.1939(6) 0.6066(5) 0.0457(19) Uani 1 1 d . . . . .
N7 N 1.1988(8) 1.1230(6) 0.8900(5) 0.0448(19) Uani 1 1 d . . . . .
N8 N 1.2839(7) 1.2241(6) 1.0683(5) 0.0417(17) Uani 1 1 d . . . . .
N9 N 1.4947(7) 1.1422(6) 1.1915(6) 0.0451(18) Uani 1 1 d . . . . .
N10 N 1.6296(7) 1.0365(6) 1.2011(6) 0.0474(19) Uani 1 1 d . . . . .
N11 N 1.4313(7) 1.3150(5) 1.3579(5) 0.0383(16) Uani 1 1 d . . . . .
N12 N 1.3584(7) 1.3342(6) 1.4934(5) 0.0405(16) Uani 1 1 d . . . . .
C1 C 0.5917(8) 0.4150(6) 0.1449(6) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.5497(9) 0.3593(7) 0.0320(6) 0.045(2) Uani 1 1 d . . . . .
H2 H 0.490602 0.296990 -0.003404 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6025(11) 0.4036(7) -0.0231(7) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.573962 0.372123 -0.097715 0.067 Uiso 1 1 calc R U . . .
C4 C 0.6994(10) 0.4964(8) 0.0331(7) 0.058(3) Uani 1 1 d . . . . .
H4 H 0.736660 0.521476 -0.005396 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7380(10) 0.5484(7) 0.1411(7) 0.053(2) Uani 1 1 d . . . . .
H5 H 0.801383 0.608432 0.176711 0.063 Uiso 1 1 calc R U . . .
C6 C 0.6807(8) 0.5100(6) 0.1984(6) 0.0390(18) Uani 1 1 d . . . . .
C7 C 0.6194(8) 0.4738(6) 0.3123(5) 0.040(2) Uani 1 1 d . . . . .
H7 H 0.611044 0.479314 0.376740 0.048 Uiso 1 1 calc R U . . .
C8 C 1.0677(8) 0.7931(6) 0.7214(6) 0.042(2) Uani 1 1 d . . . . .
C9 C 1.1296(9) 0.7836(7) 0.8186(7) 0.054(3) Uani 1 1 d . . . . .
H9 H 1.183578 0.839627 0.879835 0.064 Uiso 1 1 calc R U . . .
C10 C 1.1074(9) 0.6876(8) 0.8199(7) 0.052(2) Uani 1 1 d . . . . .
H10 H 1.144260 0.680368 0.884163 0.062 Uiso 1 1 calc R U . . .
C11 C 1.0317(9) 0.6024(7) 0.7282(8) 0.056(3) Uani 1 1 d . . . . .
H11 H 1.023590 0.538661 0.731096 0.067 Uiso 1 1 calc R U . . .
C12 C 0.9679(8) 0.6109(7) 0.6320(7) 0.052(3) Uani 1 1 d . . . . .
H12 H 0.914266 0.554231 0.571262 0.062 Uiso 1 1 calc R U . . .
C13 C 0.9865(9) 0.7053(7) 0.6293(7) 0.047(2) Uani 1 1 d . . . . .
C14 C 0.9916(7) 0.8380(6) 0.5891(6) 0.041(2) Uani 1 1 d . . . . .
H14 H 0.975825 0.878500 0.550292 0.049 Uiso 1 1 calc R U . . .
C15 C 1.2573(9) 1.0263(6) 0.5722(6) 0.045(2) Uani 1 1 d . . . . .
C16 C 1.2695(12) 0.9253(7) 0.5211(7) 0.062(3) Uani 1 1 d . . . . .
H16 H 1.247060 0.873565 0.540979 0.075 Uiso 1 1 calc R U . . .
C17 C 1.3149(12) 0.9095(8) 0.4433(8) 0.069(3) Uani 1 1 d . . . . .
H17 H 1.329454 0.844848 0.410660 0.083 Uiso 1 1 calc R U . . .
C18 C 1.3431(11) 0.9843(8) 0.4058(8) 0.064(3) Uani 1 1 d . . . . .
H18 H 1.368441 0.965675 0.346607 0.076 Uiso 1 1 calc R U . . .
C19 C 1.3339(10) 1.0825(7) 0.4542(7) 0.056(3) Uani 1 1 d . . . . .
H19 H 1.356214 1.132310 0.431687 0.068 Uiso 1 1 calc R U . . .
C20 C 1.2880(8) 1.1057(6) 0.5417(7) 0.044(2) Uani 1 1 d . . . . .
C21 C 1.2213(8) 1.1690(6) 0.6727(6) 0.0413(19) Uani 1 1 d . . . . .
H21 H 1.197112 1.215153 0.724818 0.050 Uiso 1 1 calc R U . . .
C22 C 1.1299(8) 1.1954(6) 0.9076(7) 0.046(2) Uani 1 1 d . . . . .
C23 C 1.0208(9) 1.2131(8) 0.8379(8) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.983733 1.170387 0.765080 0.067 Uiso 1 1 calc R U . . .
C24 C 0.9720(10) 1.2957(8) 0.8823(8) 0.056(3) Uani 1 1 d . . . . .
H24 H 0.902956 1.310504 0.837122 0.067 Uiso 1 1 calc R U . . .
C25 C 1.0224(11) 1.3605(9) 0.9950(9) 0.065(3) Uani 1 1 d . . . . .
H25 H 0.986120 1.415508 1.022501 0.078 Uiso 1 1 calc R U . . .
C26 C 1.1250(10) 1.3396(8) 1.0613(8) 0.054(2) Uani 1 1 d . . . . .
H26 H 1.156062 1.378341 1.135131 0.065 Uiso 1 1 calc R U . . .
C27 C 1.1826(9) 1.2617(7) 1.0195(7) 0.045(2) Uani 1 1 d . . . . .
C28 C 1.2891(8) 1.1428(6) 0.9868(6) 0.0402(19) Uani 1 1 d . . . . .
H28 H 1.350361 1.103208 0.996485 0.048 Uiso 1 1 calc R U . . .
C29 C 1.4203(7) 1.0505(6) 1.1689(6) 0.0388(18) Uani 1 1 d . . . . .
C30 C 1.2876(9) 1.0159(7) 1.1407(8) 0.054(2) Uani 1 1 d . . . . .
H30 H 1.231122 1.059936 1.135713 0.065 Uiso 1 1 calc R U . . .
C31 C 1.2414(9) 0.9176(7) 1.1207(7) 0.052(2) Uani 1 1 d . . . . .
H31 H 1.153101 0.895021 1.102615 0.063 Uiso 1 1 calc R U . . .
C32 C 1.3284(9) 0.8465(6) 1.1270(7) 0.050(2) Uani 1 1 d . . . . .
H32 H 1.295713 0.779307 1.112791 0.060 Uiso 1 1 calc R U . . .
C33 C 1.4563(9) 0.8799(6) 1.1537(7) 0.049(2) Uani 1 1 d . . . . .
H33 H 1.512789 0.835826 1.158486 0.058 Uiso 1 1 calc R U . . .
C34 C 1.5036(8) 0.9812(6) 1.1741(6) 0.0387(19) Uani 1 1 d . . . . .
C35 C 1.6126(8) 1.1287(7) 1.2090(6) 0.047(2) Uani 1 1 d . . . . .
H35 H 1.681235 1.180834 1.226072 0.057 Uiso 1 1 calc R U . . .
C36 C 1.5344(9) 1.3304(7) 1.4475(7) 0.046(2) Uani 1 1 d . . . . .
C37 C 1.6682(8) 1.3394(7) 1.4665(7) 0.048(2) Uani 1 1 d . . . . .
H37 H 1.698619 1.329813 1.410756 0.057 Uiso 1 1 calc R U . . .
C38 C 1.7549(10) 1.3634(7) 1.5718(7) 0.056(3) Uani 1 1 d . . . . .
H38 H 1.843433 1.369737 1.585507 0.067 Uiso 1 1 calc R U . . .
C39 C 1.7093(9) 1.3779(7) 1.6571(7) 0.053(3) Uani 1 1 d . . . . .
H39 H 1.767909 1.393052 1.725948 0.064 Uiso 1 1 calc R U . . .
C40 C 1.5792(9) 1.3697(7) 1.6389(7) 0.054(3) Uani 1 1 d . . . . .
H40 H 1.549619 1.377868 1.694920 0.065 Uiso 1 1 calc R U . . .
C41 C 1.4911(9) 1.3488(7) 1.5356(6) 0.050(2) Uani 1 1 d . . . . .
C42 C 1.3277(8) 1.3168(6) 1.3888(6) 0.042(2) Uani 1 1 d . . . . .
H42 H 1.243308 1.307025 1.342268 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 2.024(8) . ?
Co1 N12 2.057(8) 2_777 ?
Co1 N3 2.061(7) . ?
Co1 N6 2.075(8) 2_776 ?
Co2 N7 2.041(9) . ?
Co2 N10 2.043(9) 2_877 ?
Co2 N5 2.064(7) . ?
Co2 N4 2.066(7) . ?
Co3 N11 2.047(7) . ?
Co3 N8 2.057(7) . ?
Co3 N9 2.057(9) . ?
Co3 N1 2.059(7) 1_666 ?
N1 C7 1.364(10) . ?
N1 C1 1.414(10) . ?
N2 C7 1.369(10) . ?
N2 C6 1.422(11) . ?
N3 C14 1.359(11) . ?
N3 C13 1.448(11) . ?
N4 C14 1.356(10) . ?
N4 C8 1.417(11) . ?
N5 C21 1.400(11) . ?
N5 C15 1.405(13) . ?
N6 C21 1.359(10) . ?
N6 C20 1.398(13) . ?
N7 C22 1.365(13) . ?
N7 C28 1.374(10) . ?
N8 C28 1.370(12) . ?
N8 C27 1.415(12) . ?
N9 C35 1.326(12) . ?
N9 C29 1.400(11) . ?
N10 C35 1.351(13) . ?
N10 C34 1.447(11) . ?
N11 C42 1.382(12) . ?
N11 C36 1.388(11) . ?
N12 C42 1.377(10) . ?
N12 C41 1.402(12) . ?
C1 C6 1.443(11) . ?
C1 C2 1.448(10) . ?
C2 C3 1.430(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.462(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.436(10) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.437(11) . ?
C8 C13 1.455(11) . ?
C9 C10 1.420(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.417(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.423(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(12) . ?
C12 H12 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.441(14) . ?
C15 C20 1.444(11) . ?
C16 C17 1.343(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.447(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.466(14) . ?
C19 H19 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.446(13) . ?
C22 C27 1.461(12) . ?
C23 C24 1.401(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.466(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(13) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.428(12) . ?
C29 C34 1.448(12) . ?
C30 C31 1.387(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.498(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.430(10) . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.441(12) . ?
C36 C41 1.462(13) . ?
C37 C38 1.439(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.447(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.402(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.432(10) . ?
C40 H40 0.9500 . ?
C42 H42 0.9500 . ?

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
N2 Co1 N12 98.8(3) . 2_777 ?
N2 Co1 N3 127.4(4) . . ?
N12 Co1 N3 103.8(3) 2_777 . ?
N2 Co1 N6 117.2(3) . 2_776 ?
N12 Co1 N6 108.7(4) 2_777 2_776 ?
N3 Co1 N6 99.4(3) . 2_776 ?
N7 Co2 N10 109.5(3) . 2_877 ?
N7 Co2 N5 106.5(3) . . ?
N10 Co2 N5 102.7(3) 2_877 . ?
N7 Co2 N4 120.8(4) . . ?
N10 Co2 N4 102.4(3) 2_877 . ?
N5 Co2 N4 113.4(3) . . ?
N11 Co3 N8 128.5(4) . . ?
N11 Co3 N9 99.4(3) . . ?
N8 Co3 N9 98.6(3) . . ?
N11 Co3 N1 104.3(3) . 1_666 ?
N8 Co3 N1 108.4(3) . 1_666 ?
N9 Co3 N1 118.5(3) . 1_666 ?
C7 N1 C1 104.0(6) . . ?
C7 N1 Co3 123.0(5) . 1_444 ?
C1 N1 Co3 133.0(6) . 1_444 ?
C7 N2 C6 104.0(6) . . ?
C7 N2 Co1 118.4(6) . . ?
C6 N2 Co1 135.0(5) . . ?
C14 N3 C13 105.1(6) . . ?
C14 N3 Co1 121.4(6) . . ?
C13 N3 Co1 125.2(5) . . ?
C14 N4 C8 105.6(6) . . ?
C14 N4 Co2 121.9(5) . . ?
C8 N4 Co2 129.6(5) . . ?
C21 N5 C15 105.8(6) . . ?
C21 N5 Co2 125.6(6) . . ?
C15 N5 Co2 126.1(6) . . ?
C21 N6 C20 105.7(7) . . ?
C21 N6 Co1 125.7(7) . 2_776 ?
C20 N6 Co1 125.0(5) . 2_776 ?
C22 N7 C28 105.4(8) . . ?
C22 N7 Co2 135.8(6) . . ?
C28 N7 Co2 118.6(7) . . ?
C28 N8 C27 104.0(7) . . ?
C28 N8 Co3 117.0(6) . . ?
C27 N8 Co3 137.3(6) . . ?
C35 N9 C29 106.1(7) . . ?
C35 N9 Co3 127.3(6) . . ?
C29 N9 Co3 126.3(6) . . ?
C35 N10 C34 104.1(8) . . ?
C35 N10 Co2 127.4(6) . 2_877 ?
C34 N10 Co2 127.9(6) . 2_877 ?
C42 N11 C36 104.9(6) . . ?
C42 N11 Co3 128.9(5) . . ?
C36 N11 Co3 125.4(6) . . ?
C42 N12 C41 105.9(7) . . ?
C42 N12 Co1 129.1(6) . 2_777 ?
C41 N12 Co1 124.2(5) . 2_777 ?
N1 C1 C6 108.4(6) . . ?
N1 C1 C2 129.7(7) . . ?
C6 C1 C2 121.9(6) . . ?
C3 C2 C1 116.1(7) . . ?
C3 C2 H2 122.0 . . ?
C1 C2 H2 122.0 . . ?
C2 C3 C4 121.4(8) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 121.4(8) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.8(8) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N2 C6 C5 132.3(7) . . ?
N2 C6 C1 107.6(6) . . ?
C5 C6 C1 120.1(7) . . ?
N1 C7 N2 116.0(7) . . ?
N1 C7 H7 122.0 . . ?
N2 C7 H7 122.0 . . ?
N4 C8 C9 132.8(8) . . ?
N4 C8 C13 107.8(6) . . ?
C9 C8 C13 119.4(8) . . ?
C10 C9 C8 117.7(8) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
C11 C10 C9 122.0(7) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 120.9(8) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 118.0(8) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 N3 131.9(8) . . ?
C12 C13 C8 121.9(7) . . ?
N3 C13 C8 106.2(7) . . ?
N4 C14 N3 115.2(7) . . ?
N4 C14 H14 122.4 . . ?
N3 C14 H14 122.4 . . ?
N5 C15 C16 130.1(7) . . ?
N5 C15 C20 106.5(8) . . ?
C16 C15 C20 123.3(9) . . ?
C17 C16 C15 115.3(8) . . ?
C17 C16 H16 122.3 . . ?
C15 C16 H16 122.3 . . ?
C16 C17 C18 124.3(10) . . ?
C16 C17 H17 117.8 . . ?
C18 C17 H17 117.8 . . ?
C19 C18 C17 121.6(10) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 116.8(8) . . ?
C18 C19 H19 121.6 . . ?
C20 C19 H19 121.6 . . ?
N6 C20 C15 109.1(7) . . ?
N6 C20 C19 132.5(7) . . ?
C15 C20 C19 118.4(8) . . ?
N6 C21 N5 112.9(8) . . ?
N6 C21 H21 123.5 . . ?
N5 C21 H21 123.5 . . ?
N7 C22 C23 131.8(9) . . ?
N7 C22 C27 108.5(7) . . ?
C23 C22 C27 119.7(9) . . ?
C24 C23 C22 117.2(9) . . ?
C24 C23 H23 121.4 . . ?
C22 C23 H23 121.4 . . ?
C23 C24 C25 123.1(9) . . ?
C23 C24 H24 118.4 . . ?
C25 C24 H24 118.4 . . ?
C26 C25 C24 118.4(10) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C25 C26 C27 120.5(9) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 N8 131.7(8) . . ?
C26 C27 C22 120.9(8) . . ?
N8 C27 C22 107.2(8) . . ?
N8 C28 N7 114.9(8) . . ?
N8 C28 H28 122.6 . . ?
N7 C28 H28 122.6 . . ?
N9 C29 C30 133.5(8) . . ?
N9 C29 C34 107.6(7) . . ?
C30 C29 C34 118.8(7) . . ?
C31 C30 C29 119.7(9) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 121.1(9) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 119.2(8) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 119.6(9) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 N10 132.4(9) . . ?
C33 C34 C29 121.6(8) . . ?
N10 C34 C29 106.0(7) . . ?
N9 C35 N10 116.1(8) . . ?
N9 C35 H35 121.9 . . ?
N10 C35 H35 121.9 . . ?
N11 C36 C37 131.5(8) . . ?
N11 C36 C41 108.9(8) . . ?
C37 C36 C41 119.4(7) . . ?
C38 C37 C36 118.7(9) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
C37 C38 C39 121.0(9) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 120.5(7) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 119.8(9) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
N12 C41 C40 132.8(9) . . ?
N12 C41 C36 106.4(6) . . ?
C40 C41 C36 120.7(9) . . ?
N12 C42 N11 113.7(7) . . ?
N12 C42 H42 123.1 . . ?
N11 C42 H42 123.1 . . ?

_refine_diff_density_max         0.277
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.049


# start Validation Reply Form
_vrf_PLAT029_np_ZIF-9_3DED       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.885 Why?  
RESPONSE: Despite merging multiple datasets, the data remained incomplete due to the 
preferential ordering of crystals on the TEM grid, coupled with the mechanical
limits of the microscope.
;
_vrf_PLAT084_np_ZIF-9_3DED       
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.45 Report
RESPONSE: Due to dynamic effects (multiple scattering), inherent to 3D ED data,
higher than expected R-values are often observed.
;
_vrf_PLAT911_np_ZIF-9_3DED       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        875 Report
RESPONSE: Despite merging multiple datasets, the data remained incomplete due to the 
preferential ordering of crystals on the TEM grid, coupled with the mechanical 
limits of the microscope.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_np_ZIF-7_3DED
_database_code_depnum_ccdc_archive 'CCDC 2493470'
loop_
_audit_author_name
_audit_author_address
'Sebastian Henke'
;TU Dortmund
Germany
;
_audit_update_record             
;
2025-10-06 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H30 N12 Zn3'
_chemical_formula_weight         898.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.710(2)
_cell_length_b                   14.850(3)
_cell_length_c                   14.930(3)
_cell_angle_alpha                111.08(3)
_cell_angle_beta                 108.69(3)
_cell_angle_gamma                94.67(3)
_cell_volume                     2237.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    96(2)
_cell_measurement_reflns_used    24989
_cell_measurement_theta_min      0.056
_cell_measurement_theta_max      0.898

_exptl_crystal_description       stubby
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             326
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      96(2)
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_type           electron
_diffrn_source                   ?
_diffrn_measurement_device_type  'JEOL JEM 2100 LaB6'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24989
_diffrn_reflns_av_unetI/netI     0.2116
_diffrn_reflns_av_R_equivalents  0.2117
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         0.056
_diffrn_reflns_theta_max         0.898
_diffrn_reflns_theta_full        0.863
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measured_fraction_theta_full 0.821
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_Laue_measured_fraction_full 0.821
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_point_group_measured_fraction_full 0.821
_reflns_number_total             7353
_reflns_number_gt                4124
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
Stef Smeets, Bin Wang, Magdalena O. Cichocka, Jonas Angstrom, & Wei Wan.
(2018, April 11). Instamatic (Version 0.6).
Zenodo. http://doi.org/10.5281/zenodo.1217026
;
_computing_cell_refinement       
;
KABSCH, W. XDS. Acta Crystallogr. D, 2010, 66: 125-132.
;
_computing_data_reduction        
;
KABSCH, W. XDS. Acta Crystallogr. D, 2010, 66: 125-132.
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2489P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       2056(22)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7353
_refine_ls_number_parameters     515
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.2310
_refine_ls_R_factor_gt           0.1661
_refine_ls_wR_factor_ref         0.4710
_refine_ls_wR_factor_gt          0.4142
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.4372(3) 0.2754(3) 0.2118(2) 0.0357(9) Uani 1 1 d . . . . .
Zn1 Zn 0.7587(3) 0.6838(3) 0.4295(3) 0.0392(9) Uani 1 1 d . . . . .
Zn3 Zn 0.7980(3) -0.0077(3) 0.2383(3) 0.0376(9) Uani 1 1 d . . . . .
N12 N 0.7116(7) -0.2238(8) -0.0691(8) 0.038(2) Uani 1 1 d . . . . .
N8 N 0.6288(7) 0.0358(9) 0.1986(9) 0.048(3) Uani 1 1 d . . . . .
N5 N 0.4299(7) 0.3157(7) 0.3593(7) 0.031(2) Uani 1 1 d . . . . .
C15 C 0.3267(8) 0.3137(8) 0.3865(7) 0.035(3) Uani 1 1 d . . . . .
H15 H 0.244311 0.300166 0.338824 0.042 Uiso 1 1 calc R U . . .
N1 N 0.7326(8) 0.8056(8) 0.3921(8) 0.040(3) Uani 1 1 d . . . . .
C24 C 0.2927(10) 0.0201(9) 0.1494(9) 0.046(3) Uani 1 1 d . . . . .
H24 H 0.239168 0.064855 0.149552 0.055 Uiso 1 1 calc R U . . .
N10 N 1.0676(8) 0.2598(8) 0.4526(7) 0.039(3) Uani 1 1 d . . . . .
N7 N 0.4954(8) 0.1466(7) 0.1971(7) 0.035(2) Uani 1 1 d . . . . .
N2 N 0.7866(9) 0.9301(8) 0.3415(8) 0.042(3) Uani 1 1 d . . . . .
N3 N 0.7009(8) 0.5482(8) 0.3112(7) 0.045(2) Uani 1 1 d . U . . .
C42 C 0.8715(8) -0.1946(8) 0.0902(8) 0.039(3) Uani 1 1 d . . . . .
C38 C 0.8694(10) -0.3429(12) -0.0638(12) 0.061(4) Uani 1 1 d . . . . .
H38 H 0.835671 -0.384963 -0.135658 0.073 Uiso 1 1 calc R U . . .
C1 C 0.7791(8) 0.8311(8) 0.3271(8) 0.034(3) Uani 1 1 d . . . . .
H1 H 0.803506 0.785120 0.277425 0.041 Uiso 1 1 calc R U . . .
N11 N 0.7982(8) -0.1261(8) 0.1053(8) 0.043(3) Uani 1 1 d . . . . .
N6 N 0.3576(8) 0.3341(8) 0.4931(7) 0.037(2) Uani 1 1 d . . . . .
C9 C 0.5914(9) 0.4119(8) 0.1464(8) 0.034(3) Uani 1 1 d . . . . .
C29 C 1.0091(8) 0.1612(7) 0.4099(7) 0.030(2) Uani 1 1 d . . . . .
H29 H 1.021762 0.122541 0.449455 0.036 Uiso 1 1 calc R U . . .
C28 C 0.5095(9) -0.0175(9) 0.1763(8) 0.041(3) Uani 1 1 d . . . . .
C3 C 0.7338(11) 1.0757(11) 0.4767(10) 0.055(4) Uani 1 1 d . . . . .
H3 H 0.757804 1.126001 0.456957 0.066 Uiso 1 1 calc R U . . .
C16 C 0.4891(9) 0.3488(9) 0.5367(8) 0.038(3) Uani 1 1 d . . . . .
C2 C 0.7434(10) 0.9721(9) 0.4256(10) 0.045(3) Uani 1 1 d . . . . .
C36 C 0.7088(8) -0.1426(9) 0.0125(8) 0.040(3) Uani 1 1 d . . . . .
H36 H 0.650530 -0.102311 0.004667 0.048 Uiso 1 1 calc R U . . .
C6 C 0.6707(11) 0.9167(11) 0.5394(10) 0.056(4) Uani 1 1 d . . . . .
H6 H 0.651982 0.865915 0.560398 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5752(9) 0.3716(11) 0.6416(10) 0.055(3) Uani 1 1 d . U . . .
H17 H 0.545860 0.380241 0.695904 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6262(9) 0.4738(9) 0.3168(8) 0.046(2) Uani 1 1 d . U . . .
H8 H 0.618868 0.479311 0.380039 0.055 Uiso 1 1 calc R U . . .
N9 N 0.9296(8) 0.1207(8) 0.3048(8) 0.049(3) Uani 1 1 d . . . . .
C14 C 0.6843(9) 0.5123(8) 0.2015(7) 0.030(2) Uani 1 1 d . . . . .
C37 C 0.8171(9) -0.2631(9) -0.0235(9) 0.044(3) Uani 1 1 d . . . . .
C4 C 0.6861(12) 1.0957(13) 0.5575(13) 0.073(5) Uani 1 1 d . . . . .
H4 H 0.673662 1.160041 0.589532 0.088 Uiso 1 1 calc R U . . .
C41 C 0.9759(9) -0.2168(10) 0.1560(9) 0.048(3) Uani 1 1 d . . . . .
H41 H 1.010605 -0.176176 0.228186 0.058 Uiso 1 1 calc R U . . .
C22 C 0.6149(8) 0.1275(9) 0.2078(9) 0.041(3) Uani 1 1 d . . . . .
H22 H 0.681940 0.177155 0.220819 0.049 Uiso 1 1 calc R U . . .
C32 C 0.8909(10) 0.3088(9) 0.1746(8) 0.042(3) Uani 1 1 d . . . . .
H32 H 0.850738 0.316634 0.112468 0.051 Uiso 1 1 calc R U . . .
C27 C 0.4603(9) -0.1229(9) 0.1529(9) 0.047(3) Uani 1 1 d . . . . .
H27 H 0.512041 -0.168903 0.153265 0.057 Uiso 1 1 calc R U . . .
C23 C 0.4220(8) 0.0503(9) 0.1725(8) 0.037(3) Uani 1 1 d . . . . .
C10 C 0.5528(10) 0.3613(8) 0.0371(8) 0.040(3) Uani 1 1 d . . . . .
H10 H 0.492822 0.300570 0.001484 0.048 Uiso 1 1 calc R U . . .
N4 N 0.5634(8) 0.3914(8) 0.2250(7) 0.045(2) Uani 1 1 d . U . . .
C20 C 0.6672(9) 0.3394(10) 0.4714(10) 0.052(4) Uani 1 1 d . . . . .
H20 H 0.697543 0.328547 0.417400 0.062 Uiso 1 1 calc R U . . .
C7 C 0.7128(9) 0.8962(10) 0.4576(9) 0.044(3) Uani 1 1 d . . . . .
C21 C 0.5352(8) 0.3314(9) 0.4510(9) 0.042(3) Uani 1 1 d . . . . .
C19 C 0.7512(10) 0.3646(11) 0.5782(10) 0.058(3) Uani 1 1 d . U . . .
H19 H 0.837255 0.370501 0.592866 0.069 Uiso 1 1 calc R U . . .
C12 C 0.6941(11) 0.4981(9) 0.0359(9) 0.050(3) Uani 1 1 d . . . . .
H12 H 0.723961 0.526704 -0.002121 0.059 Uiso 1 1 calc R U . . .
C13 C 0.7357(11) 0.5478(11) 0.1404(10) 0.056(4) Uani 1 1 d . . . . .
H13 H 0.799118 0.606416 0.174046 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6557(13) 1.0178(12) 0.5927(10) 0.062(4) Uani 1 1 d . . . . .
H5 H 0.627167 1.032775 0.648096 0.075 Uiso 1 1 calc R U . . .
C25 C 0.2479(9) -0.0847(11) 0.1255(11) 0.063(5) Uani 1 1 d . . . . .
H25 H 0.162264 -0.109061 0.106704 0.075 Uiso 1 1 calc R U . . .
C18 C 0.7076(9) 0.3809(10) 0.6616(10) 0.055(3) Uani 1 1 d . U . . .
H18 H 0.764916 0.397790 0.729868 0.065 Uiso 1 1 calc R U . . .
C26 C 0.3303(10) -0.1508(10) 0.1298(10) 0.053(4) Uani 1 1 d . . . . .
H26 H 0.296981 -0.216821 0.116555 0.064 Uiso 1 1 calc R U . . .
C39 C 0.9743(9) -0.3599(9) 0.0051(10) 0.047(3) Uani 1 1 d . . . . .
H39 H 1.011015 -0.413193 -0.020803 0.056 Uiso 1 1 calc R U . . .
C34 C 1.0308(10) 0.3862(9) 0.3648(8) 0.045(3) Uani 1 1 d . . . . .
H34 H 1.082646 0.442646 0.424849 0.054 Uiso 1 1 calc R U . . .
C35 C 1.0155(8) 0.2949(9) 0.3707(9) 0.040(3) Uani 1 1 d . . . . .
C31 C 0.8730(10) 0.2096(10) 0.1735(8) 0.045(3) Uani 1 1 d . . . . .
H31 H 0.826075 0.152414 0.112265 0.054 Uiso 1 1 calc R U . . .
C40 C 1.0250(10) -0.2937(9) 0.1171(10) 0.046(3) Uani 1 1 d . . . . .
H40 H 1.093752 -0.305847 0.162488 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6048(13) 0.4019(10) -0.0213(9) 0.061(4) Uani 1 1 d . . . . .
H11 H 0.581560 0.367163 -0.093990 0.073 Uiso 1 1 calc R U . . .
C33 C 0.9696(10) 0.3980(9) 0.2692(10) 0.049(3) Uani 1 1 d . . . . .
H33 H 0.979621 0.461348 0.267306 0.059 Uiso 1 1 calc R U . . .
C30 C 0.9343(8) 0.2052(9) 0.2762(8) 0.038(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 N7 2.044(10) . ?
Zn2 N4 2.084(9) . ?
Zn2 N12 2.096(9) 2_655 ?
Zn2 N5 2.097(10) . ?
Zn1 N3 2.021(12) . ?
Zn1 N10 2.074(9) 2_766 ?
Zn1 N1 2.095(9) . ?
Zn1 N6 2.105(9) 2_666 ?
Zn3 N9 2.044(10) . ?
Zn3 N2 2.093(8) 1_545 ?
Zn3 N8 2.104(9) . ?
Zn3 N11 2.127(13) . ?
N12 C36 1.384(17) . ?
N12 C37 1.481(13) . ?
N8 C22 1.348(16) . ?
N8 C28 1.421(12) . ?
N5 C15 1.394(13) . ?
N5 C21 1.446(11) . ?
C15 N6 1.421(12) . ?
N1 C1 1.396(13) . ?
N1 C7 1.439(18) . ?
C24 C23 1.435(14) . ?
C24 C25 1.473(17) . ?
N10 C29 1.379(14) . ?
N10 C35 1.474(11) . ?
N7 C22 1.420(13) . ?
N7 C23 1.461(13) . ?
N2 C1 1.398(15) . ?
N2 C2 1.454(17) . ?
N3 C8 1.397(12) . ?
N3 C14 1.468(14) . ?
C42 N11 1.387(17) . ?
C42 C41 1.448(11) . ?
C42 C37 1.510(17) . ?
C38 C37 1.41(2) . ?
C38 C39 1.435(14) . ?
N11 C36 1.364(12) . ?
N6 C16 1.430(13) . ?
C9 C10 1.422(15) . ?
C9 N4 1.438(12) . ?
C9 C14 1.537(13) . ?
C29 N9 1.409(13) . ?
C28 C27 1.495(15) . ?
C28 C23 1.497(16) . ?
C3 C4 1.43(2) . ?
C3 C2 1.48(2) . ?
C16 C17 1.461(13) . ?
C16 C21 1.492(16) . ?
C2 C7 1.435(13) . ?
C6 C7 1.403(18) . ?
C6 C5 1.48(2) . ?
C17 C18 1.466(16) . ?
C8 N4 1.384(16) . ?
N9 C30 1.466(12) . ?
C14 C13 1.456(13) . ?
C4 C5 1.493(16) . ?
C41 C40 1.348(18) . ?
C32 C31 1.464(16) . ?
C32 C33 1.490(17) . ?
C27 C26 1.437(15) . ?
C10 C11 1.467(15) . ?
C20 C21 1.462(14) . ?
C20 C19 1.467(14) . ?
C19 C18 1.443(18) . ?
C12 C13 1.357(18) . ?
C12 C11 1.473(17) . ?
C25 C26 1.44(2) . ?
C39 C40 1.483(18) . ?
C34 C35 1.392(14) . ?
C34 C33 1.457(13) . ?
C35 C30 1.500(16) . ?
C31 C30 1.498(12) . ?

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
N7 Zn2 N4 115.9(4) . . ?
N7 Zn2 N12 99.0(4) . 2_655 ?
N4 Zn2 N12 109.9(3) . 2_655 ?
N7 Zn2 N5 98.8(4) . . ?
N4 Zn2 N5 105.5(4) . . ?
N12 Zn2 N5 127.6(4) 2_655 . ?
N3 Zn1 N10 125.8(5) . 2_766 ?
N3 Zn1 N1 117.4(4) . . ?
N10 Zn1 N1 100.7(4) 2_766 . ?
N3 Zn1 N6 99.1(4) . 2_666 ?
N10 Zn1 N6 103.1(4) 2_766 2_666 ?
N1 Zn1 N6 109.2(4) . 2_666 ?
N9 Zn3 N2 114.1(4) . 1_545 ?
N9 Zn3 N8 104.6(4) . . ?
N2 Zn3 N8 103.0(4) 1_545 . ?
N9 Zn3 N11 119.3(4) . . ?
N2 Zn3 N11 106.0(4) 1_545 . ?
N8 Zn3 N11 108.5(4) . . ?
C36 N12 C37 105.7(8) . . ?
C36 N12 Zn2 118.3(6) . 2_655 ?
C37 N12 Zn2 135.1(9) . 2_655 ?
C22 N8 C28 105.3(9) . . ?
C22 N8 Zn3 126.0(7) . . ?
C28 N8 Zn3 127.8(7) . . ?
C15 N5 C21 106.3(8) . . ?
C15 N5 Zn2 129.0(6) . . ?
C21 N5 Zn2 123.6(7) . . ?
N5 C15 N6 112.9(8) . . ?
C1 N1 C7 105.2(9) . . ?
C1 N1 Zn1 125.5(9) . . ?
C7 N1 Zn1 124.7(7) . . ?
C23 C24 C25 115.9(10) . . ?
C29 N10 C35 105.0(8) . . ?
C29 N10 Zn1 122.4(6) . 2_766 ?
C35 N10 Zn1 126.6(6) . 2_766 ?
C22 N7 C23 102.8(8) . . ?
C22 N7 Zn2 129.4(7) . . ?
C23 N7 Zn2 127.8(7) . . ?
C1 N2 C2 103.8(8) . . ?
C1 N2 Zn3 127.8(8) . 1_565 ?
C2 N2 Zn3 125.6(7) . 1_565 ?
C8 N3 C14 104.7(9) . . ?
C8 N3 Zn1 118.5(8) . . ?
C14 N3 Zn1 133.6(6) . . ?
N11 C42 C41 135.7(12) . . ?
N11 C42 C37 106.8(8) . . ?
C41 C42 C37 117.3(11) . . ?
C37 C38 C39 119.1(14) . . ?
N2 C1 N1 114.2(11) . . ?
C36 N11 C42 109.4(11) . . ?
C36 N11 Zn3 116.9(8) . . ?
C42 N11 Zn3 133.7(7) . . ?
C15 N6 C16 106.0(8) . . ?
C15 N6 Zn1 129.3(6) . 2_666 ?
C16 N6 Zn1 123.4(6) . 2_666 ?
C10 C9 N4 134.5(9) . . ?
C10 C9 C14 118.7(8) . . ?
N4 C9 C14 106.8(8) . . ?
N10 C29 N9 116.8(7) . . ?
N8 C28 C27 132.7(10) . . ?
N8 C28 C23 108.4(9) . . ?
C27 C28 C23 118.9(8) . . ?
C4 C3 C2 116.4(10) . . ?
N6 C16 C17 132.1(10) . . ?
N6 C16 C21 107.6(7) . . ?
C17 C16 C21 120.2(9) . . ?
C7 C2 N2 108.9(11) . . ?
C7 C2 C3 122.5(11) . . ?
N2 C2 C3 128.7(9) . . ?
N11 C36 N12 113.2(9) . . ?
C7 C6 C5 119.6(10) . . ?
C16 C17 C18 118.9(11) . . ?
N4 C8 N3 116.3(9) . . ?
C29 N9 C30 103.4(9) . . ?
C29 N9 Zn3 122.7(6) . . ?
C30 N9 Zn3 130.0(6) . . ?
C13 C14 N3 135.5(10) . . ?
C13 C14 C9 118.3(10) . . ?
N3 C14 C9 106.1(7) . . ?
C38 C37 N12 134.3(12) . . ?
C38 C37 C42 120.9(10) . . ?
N12 C37 C42 104.8(11) . . ?
C3 C4 C5 121.6(14) . . ?
C40 C41 C42 121.5(12) . . ?
N8 C22 N7 117.0(8) . . ?
C31 C32 C33 122.7(8) . . ?
C26 C27 C28 116.3(10) . . ?
C24 C23 N7 130.2(10) . . ?
C24 C23 C28 123.3(10) . . ?
N7 C23 C28 106.5(7) . . ?
C9 C10 C11 120.7(10) . . ?
C8 N4 C9 106.0(8) . . ?
C8 N4 Zn2 123.3(7) . . ?
C9 N4 Zn2 130.2(8) . . ?
C21 C20 C19 117.8(11) . . ?
C6 C7 N1 131.0(9) . . ?
C6 C7 C2 121.1(12) . . ?
N1 C7 C2 107.9(10) . . ?
N5 C21 C20 132.5(10) . . ?
N5 C21 C16 106.9(8) . . ?
C20 C21 C16 120.4(9) . . ?
C18 C19 C20 122.3(10) . . ?
C13 C12 C11 123.2(10) . . ?
C12 C13 C14 120.7(12) . . ?
C6 C5 C4 118.7(12) . . ?
C26 C25 C24 121.6(9) . . ?
C19 C18 C17 120.3(9) . . ?
C25 C26 C27 123.8(11) . . ?
C38 C39 C40 119.5(12) . . ?
C35 C34 C33 122.0(10) . . ?
C34 C35 N10 134.3(10) . . ?
C34 C35 C30 119.5(8) . . ?
N10 C35 C30 106.2(8) . . ?
C32 C31 C30 114.9(11) . . ?
C41 C40 C39 121.7(9) . . ?
C10 C11 C12 118.1(11) . . ?
C34 C33 C32 118.7(9) . . ?
N9 C30 C31 129.7(10) . . ?
N9 C30 C35 108.3(7) . . ?
C31 C30 C35 122.1(9) . . ?

_refine_diff_density_max         0.272
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.057



# start Validation Reply Form
_vrf_RINTA01_np_ZIF-7_3DED       
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Due to dynamic effects (multiple scattering), inherent to 3D ED data,
higher than expected R-values are often observed.
;
_vrf_PLAT029_np_ZIF-7_3DED       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.821 Why?  
RESPONSE: Despite merging multiple datasets, the data remained incomplete due to the 
preferential ordering of crystals on the TEM grid, coupled with the mechanical 
limits of the microscope.
;
_vrf_PLAT084_np_ZIF-7_3DED       
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: Due to dynamic effects (multiple scattering), inherent to 3D ED data,
higher than expected R-values are often observed.
;
_vrf_PLAT020_np_ZIF-7_3DED       
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.212 Report
RESPONSE: Due to dynamic effects (multiple scattering), inherent to 3D ED data,
higher than expected R-values are often observed.
;
_vrf_PLAT911_np_ZIF-7_3DED       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1444 Report
RESPONSE: Despite merging multiple datasets, the data remained incomplete due to the 
preferential ordering of crystals on the TEM grid, coupled with the mechanical 
limits of the microscope.
;
# end Validation Reply Form
