# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Mn_NCP2
_database_code_depnum_ccdc_archive 'CCDC 2010335'
loop_
_audit_author_name
_audit_author_address
'Lauren Macreadie'
;Massey University
New Zealand
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_Mn_NCP2             
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Due to the highly porous nature of the porous coordination polymer, in addition to rapid degradation in air, the Rint is inherently high.
;
_vrf_PLAT020_Mn_NCP2             
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.234 Report
RESPONSE: Due to the highly porous nature of the porous coordination polymer, in addition to rapid degradation in air, the Rint is inherently high.
;
# Added during the CSD deposition process: Wednesday 17 June 2020 06:50 AM
# end Validation Reply Form

_audit_creation_date             2020-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            '[Mn(NCP2)2]'
_chemical_name_systematic        
catena-((4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)biphenyl-4-carboxylato)-manganese)
_chemical_formula_moiety         '0.125(C416 H240 Mn8 N64 O32)'
_chemical_formula_sum            'C52 H30 Mn N8 O4'
_chemical_formula_weight         885.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   17.6218(16)
_cell_length_b                   36.0338(19)
_cell_length_c                   50.356(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     31975(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    7872
_cell_measurement_temperature    123(10)
_cell_measurement_theta_max      72.117
_cell_measurement_theta_min      3.016
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.5754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'G. M. Sheldrick, (1996). SADABS. University of Gottingen, Germany.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             7280
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2340
_diffrn_reflns_av_unetI/netI     0.1437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            43408
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.117
_diffrn_reflns_theta_min         3.016
_diffrn_ambient_temperature      123(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3310
_reflns_number_total             7872
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.000070(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         7872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.0958
_refine_ls_restrained_S_all      0.925
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1429P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2380
_refine_ls_wR_factor_ref         0.2762
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C22(H22), C23(H23), C24(H24), C17(H17), C9(H9), C18(H18), C10(H10),
 C7(H7), C19(H19), C6(H6), C12(H12), C3(H3), C13(H13), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mn1 Mn 0.8750 0.8750 0.58545(2) 0.0615(4) Uani 1 2 d S T P . .
O1 O 0.8156(2) 0.84258(8) 0.55640(6) 0.0733(9) Uani 1 1 d . . . . .
O2 O 0.7398(2) 0.89194(9) 0.55706(6) 0.0770(10) Uani 1 1 d . . . . .
N4 N 0.1660(3) 0.68341(10) 0.34913(6) 0.0685(11) Uani 1 1 d . . . . .
N3 N 0.2189(2) 0.61804(10) 0.36775(7) 0.0686(11) Uani 1 1 d . . . . .
N1 N 0.3858(3) 0.69101(11) 0.42623(7) 0.0753(12) Uani 1 1 d . . . . .
H1 H 0.4122 0.6753 0.4351 0.090 Uiso 1 1 calc R . . . .
N2 N 0.3405(3) 0.74572(11) 0.41152(8) 0.0815(12) Uani 1 1 d . . . . .
C1 C 0.7564(3) 0.86013(13) 0.54882(8) 0.0675(13) Uani 1 1 d . . . . .
C2 C 0.7044(3) 0.84130(12) 0.52992(8) 0.0689(13) Uani 1 1 d . . . . .
C21 C 0.2186(3) 0.68458(12) 0.36850(8) 0.0678(13) Uani 1 1 d . . . . .
C15 C 0.3327(3) 0.68318(13) 0.40772(8) 0.0731(14) Uani 1 1 d . . . . .
C26 C 0.3040(3) 0.71709(13) 0.39871(9) 0.0754(14) Uani 1 1 d . . . . .
C22 C 0.1402(3) 0.71552(12) 0.33966(8) 0.0723(14) Uani 1 1 d . . . . .
H22 H 0.1047 0.7149 0.3260 0.087 Uiso 1 1 calc R . . . .
C16 C 0.3040(3) 0.64829(12) 0.39816(8) 0.0710(14) Uani 1 1 d . . . . .
C23 C 0.1634(4) 0.74972(13) 0.34909(10) 0.0843(16) Uani 1 1 d . . . . .
H23 H 0.1427 0.7714 0.3422 0.101 Uiso 1 1 calc R . . . .
C14 C 0.3893(4) 0.72904(14) 0.42808(10) 0.0833(16) Uani 1 1 d . . . . .
C20 C 0.2478(3) 0.64930(12) 0.37849(7) 0.0674(13) Uani 1 1 d . . . . .
C24 C 0.2162(4) 0.75135(13) 0.36827(10) 0.0866(17) Uani 1 1 d . . . . .
H24 H 0.2323 0.7743 0.3746 0.104 Uiso 1 1 calc R . . . .
C17 C 0.3287(4) 0.61353(14) 0.40714(9) 0.0816(16) Uani 1 1 d . . . . .
H17 H 0.3652 0.6119 0.4204 0.098 Uiso 1 1 calc R . . . .
C25 C 0.2471(3) 0.71872(12) 0.37868(8) 0.0768(14) Uani 1 1 d . . . . .
C9 C 0.5436(4) 0.74713(14) 0.47797(10) 0.0908(18) Uani 1 1 d . . . . .
H9 H 0.5765 0.7334 0.4886 0.109 Uiso 1 1 calc R . . . .
C11 C 0.4434(3) 0.74775(14) 0.44549(10) 0.0849(16) Uani 1 1 d . . . . .
C18 C 0.2988(4) 0.58205(15) 0.39622(10) 0.0846(16) Uani 1 1 d . . . . .
H18 H 0.3147 0.5588 0.4019 0.102 Uiso 1 1 calc R . . . .
C8 C 0.5482(4) 0.78539(15) 0.47816(11) 0.0893(17) Uani 1 1 d . . . . .
C10 C 0.4909(4) 0.72870(15) 0.46231(10) 0.0899(18) Uani 1 1 d . . . . .
H10 H 0.4877 0.7030 0.4632 0.108 Uiso 1 1 calc R . . . .
C7 C 0.6414(4) 0.85843(15) 0.51997(10) 0.0900(18) Uani 1 1 d . . . . .
H7 H 0.6322 0.8830 0.5246 0.108 Uiso 1 1 calc R . . . .
C19 C 0.2451(3) 0.58534(13) 0.37681(10) 0.0785(14) Uani 1 1 d . . . . .
H19 H 0.2255 0.5637 0.3694 0.094 Uiso 1 1 calc R . . . .
C6 C 0.5912(4) 0.84080(14) 0.50346(12) 0.0922(18) Uani 1 1 d . . . . .
H6 H 0.5482 0.8534 0.4977 0.111 Uiso 1 1 calc R . . . .
C5 C 0.6028(4) 0.80510(14) 0.49522(10) 0.0844(16) Uani 1 1 d . . . . .
C12 C 0.4481(4) 0.78665(16) 0.44471(13) 0.111(2) Uani 1 1 d . . . . .
H12 H 0.4163 0.8001 0.4336 0.133 Uiso 1 1 calc R . . . .
C3 C 0.7174(4) 0.80593(15) 0.52079(13) 0.106(2) Uani 1 1 d . . . . .
H3 H 0.7614 0.7937 0.5260 0.127 Uiso 1 1 calc R . . . .
C13 C 0.5004(4) 0.80501(16) 0.46060(13) 0.109(2) Uani 1 1 d . . . . .
H13 H 0.5040 0.8307 0.4597 0.131 Uiso 1 1 calc R . . . .
C4 C 0.6681(4) 0.78821(17) 0.50439(14) 0.117(3) Uani 1 1 d . . . . .
H4 H 0.6786 0.7640 0.4992 0.141 Uiso 1 1 calc R . . . .


_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
Mn1 O1 2.145(3) . ?
Mn1 O1 2.145(3) 2_665 ?
Mn1 N4 2.329(4) 20_666 ?
Mn1 N4 2.329(4) 31_666 ?
Mn1 N3 2.333(4) 31_666 ?
Mn1 N3 2.333(4) 20_666 ?
O1 C1 1.278(6) . ?
O2 C1 1.253(5) . ?
N4 Mn1 2.329(4) 23_565 ?
N4 C21 1.347(6) . ?
N4 C22 1.331(6) . ?
N3 Mn1 2.333(4) 23_565 ?
N3 C20 1.349(6) . ?
N3 C19 1.345(6) . ?
N1 H1 0.8600 . ?
N1 C15 1.350(6) . ?
N1 C14 1.375(6) . ?
N2 C26 1.376(6) . ?
N2 C14 1.340(7) . ?
C1 C2 1.485(7) . ?
C2 C7 1.366(7) . ?
C2 C3 1.374(7) . ?
C21 C20 1.460(6) . ?
C21 C25 1.424(6) . ?
C15 C26 1.398(7) . ?
C15 C16 1.438(6) . ?
C26 C25 1.424(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(7) . ?
C16 C20 1.402(7) . ?
C16 C17 1.401(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.342(7) . ?
C14 C11 1.460(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.397(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.367(7) . ?
C9 H9 0.9300 . ?
C9 C8 1.381(7) . ?
C9 C10 1.387(7) . ?
C11 C10 1.375(7) . ?
C11 C12 1.404(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.365(7) . ?
C8 C5 1.472(7) . ?
C8 C13 1.411(8) . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.370(7) . ?
C19 H19 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.367(7) . ?
C5 C4 1.381(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.358(8) . ?
C13 H13 0.9300 . ?
C4 H4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 93.99(18) . 2_665 ?
O1 Mn1 N4 82.01(13) 2_665 20_666 ?
O1 Mn1 N4 122.85(14) 2_665 31_666 ?
O1 Mn1 N4 122.85(14) . 20_666 ?
O1 Mn1 N4 82.00(13) . 31_666 ?
O1 Mn1 N3 94.07(13) 2_665 31_666 ?
O1 Mn1 N3 151.64(13) 2_665 20_666 ?
O1 Mn1 N3 94.06(13) . 20_666 ?
O1 Mn1 N3 151.64(13) . 31_666 ?
N4 Mn1 N4 145.61(16) 20_666 31_666 ?
N4 Mn1 N3 70.81(13) 31_666 31_666 ?
N4 Mn1 N3 85.21(13) 20_666 31_666 ?
N4 Mn1 N3 85.21(13) 31_666 20_666 ?
N4 Mn1 N3 70.81(13) 20_666 20_666 ?
N3 Mn1 N3 91.6(2) 31_666 20_666 ?
C1 O1 Mn1 109.4(3) . . ?
C21 N4 Mn1 117.1(3) . 23_565 ?
C22 N4 Mn1 125.0(3) . 23_565 ?
C22 N4 C21 117.9(4) . . ?
C20 N3 Mn1 117.2(3) . 23_565 ?
C19 N3 Mn1 125.0(3) . 23_565 ?
C19 N3 C20 117.8(4) . . ?
C15 N1 H1 126.7 . . ?
C15 N1 C14 106.7(4) . . ?
C14 N1 H1 126.7 . . ?
C14 N2 C26 104.8(4) . . ?
O1 C1 C2 118.0(4) . . ?
O2 C1 O1 122.9(4) . . ?
O2 C1 C2 119.1(5) . . ?
C7 C2 C1 122.0(4) . . ?
C7 C2 C3 115.6(5) . . ?
C3 C2 C1 122.4(5) . . ?
N4 C21 C20 117.7(4) . . ?
N4 C21 C25 122.0(4) . . ?
C25 C21 C20 120.3(4) . . ?
N1 C15 C26 107.0(4) . . ?
N1 C15 C16 131.1(4) . . ?
C26 C15 C16 121.9(5) . . ?
N2 C26 C15 109.5(4) . . ?
N2 C26 C25 129.1(4) . . ?
C15 C26 C25 121.4(4) . . ?
N4 C22 H22 118.3 . . ?
N4 C22 C23 123.4(4) . . ?
C23 C22 H22 118.3 . . ?
C20 C16 C15 117.5(4) . . ?
C17 C16 C15 124.3(5) . . ?
C17 C16 C20 118.1(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(5) . . ?
C24 C23 H23 120.3 . . ?
N1 C14 C11 122.1(5) . . ?
N2 C14 N1 112.1(4) . . ?
N2 C14 C11 125.8(5) . . ?
N3 C20 C21 117.2(4) . . ?
N3 C20 C16 121.9(4) . . ?
C16 C20 C21 120.9(4) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.5(5) . . ?
C18 C17 H17 120.3 . . ?
C21 C25 C26 117.9(4) . . ?
C24 C25 C21 117.0(5) . . ?
C24 C25 C26 125.1(4) . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.5(5) . . ?
C10 C9 H9 119.3 . . ?
C10 C11 C14 122.5(5) . . ?
C10 C11 C12 118.7(5) . . ?
C12 C11 C14 118.9(5) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 118.9(5) . . ?
C19 C18 H18 120.5 . . ?
C9 C8 C5 121.6(5) . . ?
C9 C8 C13 117.4(5) . . ?
C13 C8 C5 120.9(5) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(5) . . ?
C11 C10 H10 119.4 . . ?
C2 C7 H7 118.7 . . ?
C2 C7 C6 122.5(5) . . ?
C6 C7 H7 118.7 . . ?
N3 C19 C18 123.8(5) . . ?
N3 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
C7 C6 H6 119.2 . . ?
C5 C6 C7 121.6(5) . . ?
C5 C6 H6 119.2 . . ?
C6 C5 C8 122.2(5) . . ?
C6 C5 C4 116.0(5) . . ?
C4 C5 C8 121.8(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(6) . . ?
C13 C12 H12 120.0 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(6) . . ?
C4 C3 H3 118.9 . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.3(5) . . ?
C12 C13 H13 119.4 . . ?
C5 C4 H4 119.0 . . ?
C3 C4 C5 121.9(5) . . ?
C3 C4 H4 119.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O2 0.86 1.86 2.683(5) 158.9 30_556

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.238 -0.680 -0.304 19131.6 5287.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Zn_NCP2
_database_code_depnum_ccdc_archive 'CCDC 2010336'
loop_
_audit_author_name
_audit_author_address
'Lauren Macreadie'
;Massey University
New Zealand
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_audit_creation_date             2020-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            '[Zn(NCP2)2(O2CH)2]'
_chemical_name_systematic        
catena-((4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)biphenyl-4-carboxylato)bis(mu2-methanoato)-di-zinc)
_chemical_formula_moiety         'C54 H32 N8 O8 Zn2'
_chemical_formula_sum            'C54 H32 N8 O8 Zn2'
_chemical_formula_weight         1051.61
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   8.4030(17)
_cell_length_b                   24.858(5)
_cell_length_c                   33.616(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7022(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21204
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.254
_cell_measurement_theta_min      1.211
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            118072
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.254
_diffrn_reflns_theta_min         1.211
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'ADSC Quantum 350r'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Australian synchrotron MX2'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.970
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.856
_reflns_number_gt                12403
_reflns_number_total             21204
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.553
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.377(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         21204
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0760P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1498
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.623(11)
 0.377(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C46(H46), N5(H5), C45(H45), C44(H44), C3(H3A), C39(H39), C52(H52),
 C51(H51), C2(H2), C33(H33), C29(H29), C50(H50), C1(H1), C19(H19), C54(H54),
 C24(H24), C32(H32), C35(H35), C8(H8), C36(H36), C9(H9), C25(H25), C21(H21),
 C38(H38), C7(H7), C22(H22), C30(H30), C15(H15), C53(H53), C18(H18), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.01199(6) 0.61285(2) 0.44472(2) 0.05909(14) Uani 1 1 d . . . . .
Zn2 Zn 0.42192(7) 0.59939(2) 0.55630(2) 0.06160(15) Uani 1 1 d . . . . .
O3 O 0.5517(4) 0.54341(14) 0.58507(9) 0.0641(8) Uani 1 1 d . . . . .
N7 N 1.4926(4) 0.19617(16) 0.93183(10) 0.0556(8) Uani 1 1 d . . . . .
O1 O -0.2083(4) 0.59311(15) 0.39387(11) 0.0695(9) Uani 1 1 d . . . . .
N3 N -0.5700(5) 0.28962(17) 0.16452(11) 0.0637(9) Uani 1 1 d . . . . .
H3 H -0.5871 0.3227 0.1584 0.076 Uiso 1 1 calc R . . . .
O2 O -0.0745(4) 0.53319(13) 0.43002(10) 0.0660(8) Uani 1 1 d . . . . .
O4 O 0.5840(4) 0.61059(15) 0.62863(10) 0.0699(9) Uani 1 1 d . . . . .
N8 N 1.3538(5) 0.11343(17) 0.89280(12) 0.0633(10) Uani 1 1 d . . . . .
C46 C 1.5617(5) 0.23491(19) 0.95173(13) 0.0592(10) Uani 1 1 d . . . . .
H46 H 1.6304 0.2254 0.9722 0.071 Uiso 1 1 calc R . . . .
N6 N 1.1016(4) 0.24756(18) 0.80486(11) 0.0623(10) Uani 1 1 d . . . . .
N1 N -0.8662(5) 0.18265(16) 0.06643(10) 0.0611(9) Uani 1 1 d . . . . .
O7 O -0.1783(5) 0.62966(17) 0.48640(12) 0.0840(11) Uani 1 1 d . . . . .
N4 N -0.4797(5) 0.21637(19) 0.19723(12) 0.0680(10) Uani 1 1 d . . . . .
O6 O 0.1690(5) 0.60336(16) 0.48555(11) 0.0756(10) Uani 1 1 d . . . . .
C12 C -0.6231(6) 0.2455(2) 0.14446(13) 0.0617(11) Uani 1 1 d . . . . .
N5 N 1.2064(4) 0.31711(16) 0.84041(10) 0.0592(9) Uani 1 1 d . . . . .
H5 H 1.2270 0.3494 0.8481 0.071 Uiso 1 1 calc R . . . .
C11 C -0.5662(5) 0.2011(2) 0.16435(14) 0.0605(11) Uani 1 1 d . . . . .
C43 C 1.3637(5) 0.26216(19) 0.89096(12) 0.0581(10) Uani 1 1 d . . . . .
O8 O -0.3969(5) 0.62764(17) 0.52083(12) 0.0858(11) Uani 1 1 d . . . . .
C45 C 1.5391(5) 0.2900(2) 0.94416(15) 0.0632(10) Uani 1 1 d . . . . .
H45 H 1.5900 0.3162 0.9593 0.076 Uiso 1 1 calc R . . . .
C47 C 1.3941(5) 0.20870(19) 0.90101(12) 0.0568(10) Uani 1 1 d . . . . .
C44 C 1.4385(6) 0.3036(2) 0.91345(13) 0.0628(11) Uani 1 1 d . . . . .
H44 H 1.4195 0.3396 0.9074 0.075 Uiso 1 1 calc R . . . .
C48 C 1.3230(5) 0.16421(18) 0.87913(12) 0.0558(10) Uani 1 1 d . . . . .
C4 C -0.7277(5) 0.2419(2) 0.11024(13) 0.0608(11) Uani 1 1 d . . . . .
N2 N -0.7367(5) 0.09469(17) 0.10116(12) 0.0662(10) Uani 1 1 d . . . . .
C42 C 1.2599(5) 0.2702(2) 0.85737(13) 0.0594(10) Uani 1 1 d . . . . .
C26 C -0.1640(6) 0.5458(2) 0.40116(16) 0.0705(13) Uani 1 1 d . . . . .
O5 O 0.3278(5) 0.54717(18) 0.51621(13) 0.0992(13) Uani 1 1 d . . . . .
C40 C 1.1135(6) 0.3021(2) 0.80873(14) 0.0645(12) Uani 1 1 d . . . . .
C49 C 1.2238(5) 0.1732(2) 0.84637(13) 0.0590(10) Uani 1 1 d . . . . .
C13 C -0.4838(6) 0.2708(2) 0.19644(14) 0.0641(12) Uani 1 1 d . . . . .
C14 C -0.4160(6) 0.3070(2) 0.22613(15) 0.0678(12) Uani 1 1 d . . . . .
C5 C -0.7636(5) 0.18944(19) 0.09726(12) 0.0575(10) Uani 1 1 d . . . . .
C3 C -0.7892(5) 0.2864(2) 0.08935(13) 0.0612(11) Uani 1 1 d . . . . .
H3A H -0.7613 0.3213 0.0963 0.073 Uiso 1 1 calc R . . . .
C28 C 0.6648(6) 0.52272(19) 0.64751(13) 0.0628(11) Uani 1 1 d . . . . .
C23 C -0.2093(6) 0.5013(2) 0.37246(15) 0.0671(12) Uani 1 1 d . . . . .
C6 C -0.6972(5) 0.1428(2) 0.11656(14) 0.0625(11) Uani 1 1 d . . . . .
C37 C 1.0317(6) 0.3395(2) 0.78291(14) 0.0620(11) Uani 1 1 d . . . . .
C39 C 0.9760(6) 0.4310(2) 0.76053(15) 0.0698(12) Uani 1 1 d . . . . .
H39 H 0.9922 0.4677 0.7636 0.084 Uiso 1 1 calc R . . . .
C52 C 1.2928(6) 0.0720(2) 0.87309(15) 0.0680(12) Uani 1 1 d . . . . .
H52 H 1.3160 0.0375 0.8820 0.082 Uiso 1 1 calc R . . . .
C51 C 1.1953(6) 0.0778(2) 0.83966(15) 0.0691(12) Uani 1 1 d . . . . .
H51 H 1.1545 0.0477 0.8268 0.083 Uiso 1 1 calc R . . . .
C2 C -0.8918(5) 0.2766(2) 0.05830(15) 0.0636(11) Uani 1 1 d . . . . .
H2 H -0.9371 0.3049 0.0442 0.076 Uiso 1 1 calc R . . . .
C34 C 0.8771(6) 0.4120(2) 0.73010(15) 0.0691(13) Uani 1 1 d . . . . .
C31 C 0.7998(6) 0.4500(2) 0.70192(14) 0.0659(11) Uani 1 1 d . . . . .
C33 C 0.6897(6) 0.5369(2) 0.68691(13) 0.0635(11) Uani 1 1 d . . . . .
H33 H 0.6635 0.5713 0.6956 0.076 Uiso 1 1 calc R . . . .
C10 C -0.5968(6) 0.1479(2) 0.15019(14) 0.0632(11) Uani 1 1 d . . . . .
C27 C 0.5951(5) 0.5628(2) 0.61887(14) 0.0641(11) Uani 1 1 d . . . . .
C29 C 0.7060(7) 0.4702(2) 0.63530(16) 0.0795(15) Uani 1 1 d . . . . .
H29 H 0.6876 0.4594 0.6092 0.095 Uiso 1 1 calc R . . . .
C50 C 1.1603(6) 0.1291(2) 0.82591(14) 0.0694(13) Uani 1 1 d . . . . .
H50 H 1.0962 0.1341 0.8037 0.083 Uiso 1 1 calc R . . . .
C41 C 1.1970(5) 0.2290(2) 0.83566(13) 0.0602(10) Uani 1 1 d . . . . .
C1 C -0.9274(6) 0.22297(19) 0.04815(12) 0.0592(11) Uani 1 1 d . . . . .
H1 H -0.9980 0.2165 0.0274 0.071 Uiso 1 1 calc R . . . .
C19 C -0.3924(6) 0.3619(2) 0.21722(15) 0.0693(12) Uani 1 1 d . . . . .
H19 H -0.4089 0.3740 0.1914 0.083 Uiso 1 1 calc R . . . .
C54 C -0.2968(8) 0.6081(2) 0.49951(17) 0.0692(12) Uani 1 1 d . . . . .
H54 H -0.3122 0.5723 0.4923 0.083 Uiso 1 1 calc R . . . .
C24 C -0.3148(6) 0.5109(2) 0.34218(15) 0.0716(13) Uani 1 1 d . . . . .
H24 H -0.3644 0.5443 0.3405 0.086 Uiso 1 1 calc R . . . .
C32 C 0.7544(6) 0.4995(2) 0.71387(14) 0.0664(12) Uani 1 1 d . . . . .
H32 H 0.7659 0.5091 0.7405 0.080 Uiso 1 1 calc R . . . .
C35 C 0.8577(7) 0.3559(2) 0.72694(15) 0.0733(13) Uani 1 1 d . . . . .
H35 H 0.7940 0.3419 0.7068 0.088 Uiso 1 1 calc R . . . .
C8 C -0.5817(7) 0.0513(2) 0.15103(18) 0.0809(15) Uani 1 1 d . . . . .
H8 H -0.5426 0.0194 0.1617 0.097 Uiso 1 1 calc R . . . .
C36 C 0.9304(7) 0.3216(2) 0.75285(17) 0.0748(14) Uani 1 1 d . . . . .
H36 H 0.9117 0.2849 0.7504 0.090 Uiso 1 1 calc R . . . .
C9 C -0.5412(7) 0.0990(2) 0.16795(18) 0.0724(14) Uani 1 1 d . . . . .
H9 H -0.4784 0.0999 0.1907 0.087 Uiso 1 1 calc R . . . .
C25 C -0.3486(6) 0.4727(2) 0.31450(17) 0.0780(14) Uani 1 1 d . . . . .
H25 H -0.4185 0.4810 0.2939 0.094 Uiso 1 1 calc R . . . .
C21 C -0.1736(9) 0.4119(3) 0.34727(19) 0.095(2) Uani 1 1 d . . . . .
H21 H -0.1238 0.3786 0.3489 0.113 Uiso 1 1 calc R . . . .
C38 C 1.0503(7) 0.3949(2) 0.78615(16) 0.0701(13) Uani 1 1 d . . . . .
H38 H 1.1150 0.4084 0.8062 0.084 Uiso 1 1 calc R . . . .
C20 C -0.2820(7) 0.4218(2) 0.31599(17) 0.0816(15) Uani 1 1 d . . . . .
C7 C -0.6807(7) 0.0497(2) 0.11807(16) 0.0728(13) Uani 1 1 d . . . . .
H7 H -0.7089 0.0165 0.1074 0.087 Uiso 1 1 calc R . . . .
C22 C -0.1403(8) 0.4501(2) 0.37499(18) 0.0903(17) Uani 1 1 d . . . . .
H22 H -0.0712 0.4422 0.3958 0.108 Uiso 1 1 calc R . . . .
C30 C 0.7728(7) 0.4352(2) 0.66174(15) 0.0766(14) Uani 1 1 d . . . . .
H30 H 0.8011 0.4009 0.6532 0.092 Uiso 1 1 calc R . . . .
C15 C -0.3773(10) 0.2908(3) 0.26338(19) 0.106(2) Uani 1 1 d . . . . .
H15 H -0.3829 0.2544 0.2696 0.127 Uiso 1 1 calc R . . . .
C17 C -0.3190(8) 0.3807(2) 0.28513(17) 0.0795(15) Uani 1 1 d . . . . .
C53 C 0.2241(8) 0.5589(3) 0.49090(17) 0.0885(18) Uani 1 1 d . . . . .
H53 H 0.1863 0.5312 0.4749 0.106 Uiso 1 1 calc R . . . .
C18 C -0.3461(7) 0.3973(2) 0.24566(17) 0.0762(14) Uani 1 1 d . . . . .
H18 H -0.3321 0.4333 0.2390 0.091 Uiso 1 1 calc R . . . .
C16 C -0.3296(12) 0.3270(3) 0.2925(2) 0.117(3) Uani 1 1 d . . . . .
H16 H -0.3041 0.3142 0.3177 0.141 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N7 2.122(4) 4_654 ?
Zn1 O1 2.426(4) . ?
Zn1 O2 2.107(3) . ?
Zn1 N8 2.194(4) 4_654 ?
Zn1 O7 2.023(4) . ?
Zn1 O6 2.062(4) . ?
Zn1 C26 2.559(6) . ?
Zn2 O3 2.015(3) . ?
Zn2 N1 2.149(4) 4_455 ?
Zn2 O8 2.057(4) 1_655 ?
Zn2 N2 2.170(4) 4_455 ?
Zn2 O5 2.031(4) . ?
O3 C27 1.287(5) . ?
N7 Zn1 2.122(4) 4_645 ?
N7 C46 1.309(6) . ?
N7 C47 1.362(6) . ?
O1 C26 1.257(6) . ?
N3 C12 1.363(6) . ?
N3 C13 1.377(6) . ?
O2 C26 1.267(6) . ?
O4 C27 1.236(6) . ?
N8 Zn1 2.194(4) 4_645 ?
N8 C48 1.368(6) . ?
N8 C52 1.327(7) . ?
C46 C45 1.406(7) . ?
N6 C40 1.366(7) . ?
N6 C41 1.388(6) . ?
N1 Zn2 2.149(4) 4_444 ?
N1 C5 1.359(5) . ?
N1 C1 1.283(6) . ?
O7 C54 1.214(7) . ?
N4 C11 1.376(6) . ?
N4 C13 1.354(7) . ?
O6 C53 1.212(7) . ?
C12 C11 1.375(7) . ?
C12 C4 1.451(7) . ?
N5 C42 1.373(6) . ?
N5 C40 1.372(6) . ?
C11 C10 1.430(7) . ?
C43 C47 1.395(7) . ?
C43 C44 1.424(7) . ?
C43 C42 1.441(6) . ?
O8 Zn2 2.057(4) 1_455 ?
O8 C54 1.208(7) . ?
C45 C44 1.376(7) . ?
C47 C48 1.457(7) . ?
C48 C49 1.399(6) . ?
C4 C5 1.408(7) . ?
C4 C3 1.408(7) . ?
N2 Zn2 2.170(4) 4_444 ?
N2 C6 1.345(7) . ?
N2 C7 1.341(7) . ?
C42 C41 1.364(7) . ?
C26 C23 1.517(7) . ?
O5 C53 1.252(6) . ?
C40 C37 1.445(7) . ?
C49 C50 1.399(7) . ?
C49 C41 1.452(7) . ?
C13 C14 1.459(7) . ?
C14 C19 1.412(8) . ?
C14 C15 1.355(8) . ?
C5 C6 1.440(7) . ?
C3 C2 1.376(7) . ?
C28 C33 1.386(6) . ?
C28 C27 1.504(7) . ?
C28 C29 1.412(8) . ?
C23 C24 1.371(7) . ?
C23 C22 1.401(8) . ?
C6 C10 1.416(7) . ?
C37 C36 1.394(8) . ?
C37 C38 1.391(7) . ?
C39 C34 1.400(7) . ?
C39 C38 1.391(7) . ?
C52 C51 1.398(7) . ?
C51 C50 1.388(8) . ?
C2 C1 1.408(7) . ?
C34 C31 1.487(7) . ?
C34 C35 1.410(8) . ?
C31 C32 1.348(7) . ?
C31 C30 1.419(7) . ?
C33 C32 1.407(7) . ?
C10 C9 1.432(7) . ?
C29 C30 1.364(7) . ?
C19 C18 1.356(7) . ?
C24 C25 1.359(8) . ?
C35 C36 1.363(7) . ?
C8 C9 1.358(8) . ?
C8 C7 1.386(8) . ?
C25 C20 1.386(8) . ?
C21 C20 1.413(8) . ?
C21 C22 1.359(8) . ?
C20 C17 1.489(7) . ?
C15 C16 1.389(8) . ?
C17 C18 1.408(8) . ?
C17 C16 1.360(9) . ?

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 Zn1 O1 96.07(13) 4_654 . ?
N7 Zn1 N8 77.56(15) 4_654 4_654 ?
N7 Zn1 C26 123.83(16) 4_654 . ?
O1 Zn1 C26 29.05(14) . . ?
O2 Zn1 N7 152.66(14) . 4_654 ?
O2 Zn1 O1 58.35(13) . . ?
O2 Zn1 N8 88.32(14) . 4_654 ?
O2 Zn1 C26 29.54(15) . . ?
N8 Zn1 O1 81.53(14) 4_654 . ?
N8 Zn1 C26 81.46(16) 4_654 . ?
O7 Zn1 N7 89.59(15) . 4_654 ?
O7 Zn1 O1 93.44(15) . . ?
O7 Zn1 O2 100.63(15) . . ?
O7 Zn1 N8 165.55(17) . 4_654 ?
O7 Zn1 O6 94.13(19) . . ?
O7 Zn1 C26 100.71(17) . . ?
O6 Zn1 N7 101.00(14) . 4_654 ?
O6 Zn1 O1 161.35(14) . . ?
O6 Zn1 O2 103.44(15) . . ?
O6 Zn1 N8 94.79(16) . 4_654 ?
O6 Zn1 C26 132.41(17) . . ?
O3 Zn2 N1 134.99(14) . 4_455 ?
O3 Zn2 O8 96.53(16) . 1_655 ?
O3 Zn2 N2 90.99(15) . 4_455 ?
O3 Zn2 O5 95.04(16) . . ?
N1 Zn2 N2 77.61(16) 4_455 4_455 ?
O8 Zn2 N1 85.65(16) 1_655 4_455 ?
O8 Zn2 N2 162.13(17) 1_655 4_455 ?
O5 Zn2 N1 129.46(15) . 4_455 ?
O5 Zn2 O8 96.99(19) . 1_655 ?
O5 Zn2 N2 98.47(19) . 4_455 ?
C27 O3 Zn2 108.6(3) . . ?
C46 N7 Zn1 125.4(3) . 4_645 ?
C46 N7 C47 119.4(4) . . ?
C47 N7 Zn1 115.2(3) . 4_645 ?
C26 O1 Zn1 81.4(3) . . ?
C12 N3 C13 106.5(4) . . ?
C26 O2 Zn1 95.4(3) . . ?
C48 N8 Zn1 112.8(3) . 4_645 ?
C52 N8 Zn1 128.8(3) . 4_645 ?
C52 N8 C48 118.3(4) . . ?
N7 C46 C45 124.4(4) . . ?
C40 N6 C41 102.5(4) . . ?
C5 N1 Zn2 112.3(3) . 4_444 ?
C1 N1 Zn2 126.1(3) . 4_444 ?
C1 N1 C5 121.5(4) . . ?
C54 O7 Zn1 136.6(4) . . ?
C13 N4 C11 104.3(4) . . ?
C53 O6 Zn1 119.0(4) . . ?
N3 C12 C11 107.0(4) . . ?
N3 C12 C4 129.8(5) . . ?
C11 C12 C4 123.2(4) . . ?
C40 N5 C42 106.1(4) . . ?
N4 C11 C10 128.2(5) . . ?
C12 C11 N4 110.7(4) . . ?
C12 C11 C10 121.2(4) . . ?
C47 C43 C44 118.7(4) . . ?
C47 C43 C42 115.7(4) . . ?
C44 C43 C42 125.6(4) . . ?
C54 O8 Zn2 136.2(4) . 1_455 ?
C44 C45 C46 117.2(5) . . ?
N7 C47 C43 120.9(4) . . ?
N7 C47 C48 117.4(4) . . ?
C43 C47 C48 121.8(4) . . ?
C45 C44 C43 119.5(5) . . ?
N8 C48 C47 117.0(4) . . ?
N8 C48 C49 121.6(4) . . ?
C49 C48 C47 121.4(4) . . ?
C5 C4 C12 115.6(5) . . ?
C3 C4 C12 124.7(4) . . ?
C3 C4 C5 119.6(4) . . ?
C6 N2 Zn2 113.4(3) . 4_444 ?
C7 N2 Zn2 126.3(4) . 4_444 ?
C7 N2 C6 119.5(5) . . ?
N5 C42 C43 129.9(5) . . ?
C41 C42 N5 106.8(4) . . ?
C41 C42 C43 123.3(5) . . ?
O1 C26 Zn1 69.6(3) . . ?
O1 C26 O2 123.9(5) . . ?
O1 C26 C23 119.0(5) . . ?
O2 C26 Zn1 55.1(3) . . ?
O2 C26 C23 117.0(5) . . ?
C23 C26 Zn1 164.6(4) . . ?
C53 O5 Zn2 125.0(4) . . ?
N6 C40 N5 112.7(4) . . ?
N6 C40 C37 123.1(4) . . ?
N5 C40 C37 124.2(5) . . ?
C48 C49 C41 116.1(4) . . ?
C50 C49 C48 119.3(5) . . ?
C50 C49 C41 124.6(4) . . ?
N3 C13 C14 122.0(5) . . ?
N4 C13 N3 111.6(4) . . ?
N4 C13 C14 126.3(5) . . ?
C19 C14 C13 120.4(5) . . ?
C15 C14 C13 122.9(5) . . ?
C15 C14 C19 116.7(5) . . ?
N1 C5 C4 119.2(4) . . ?
N1 C5 C6 119.3(4) . . ?
C4 C5 C6 121.5(4) . . ?
C2 C3 C4 118.0(4) . . ?
C33 C28 C27 120.1(4) . . ?
C33 C28 C29 118.4(4) . . ?
C29 C28 C27 121.5(4) . . ?
C24 C23 C26 120.5(5) . . ?
C24 C23 C22 118.1(5) . . ?
C22 C23 C26 121.4(5) . . ?
N2 C6 C5 116.5(4) . . ?
N2 C6 C10 122.2(5) . . ?
C10 C6 C5 121.3(4) . . ?
C36 C37 C40 121.4(5) . . ?
C38 C37 C40 122.4(5) . . ?
C38 C37 C36 116.2(5) . . ?
C38 C39 C34 120.1(5) . . ?
N8 C52 C51 123.3(5) . . ?
C50 C51 C52 119.1(5) . . ?
C3 C2 C1 119.0(4) . . ?
C39 C34 C31 120.8(5) . . ?
C39 C34 C35 117.2(5) . . ?
C35 C34 C31 122.0(5) . . ?
C32 C31 C34 120.9(4) . . ?
C32 C31 C30 118.4(5) . . ?
C30 C31 C34 120.8(5) . . ?
C28 C33 C32 120.4(5) . . ?
C11 C10 C9 126.0(5) . . ?
C6 C10 C11 117.1(5) . . ?
C6 C10 C9 116.9(5) . . ?
O3 C27 C28 115.3(5) . . ?
O4 C27 O3 125.0(5) . . ?
O4 C27 C28 119.8(4) . . ?
C30 C29 C28 120.1(5) . . ?
C51 C50 C49 118.4(4) . . ?
N6 C41 C49 126.3(4) . . ?
C42 C41 N6 111.9(4) . . ?
C42 C41 C49 121.7(4) . . ?
N1 C1 C2 122.6(4) . . ?
C18 C19 C14 121.2(5) . . ?
O8 C54 O7 127.5(6) . . ?
C25 C24 C23 121.5(5) . . ?
C31 C32 C33 121.3(4) . . ?
C36 C35 C34 121.3(5) . . ?
C9 C8 C7 120.7(5) . . ?
C35 C36 C37 122.5(5) . . ?
C8 C9 C10 118.9(5) . . ?
C24 C25 C20 122.0(5) . . ?
C22 C21 C20 121.5(6) . . ?
C37 C38 C39 122.7(5) . . ?
C25 C20 C21 116.5(5) . . ?
C25 C20 C17 121.2(5) . . ?
C21 C20 C17 122.3(5) . . ?
N2 C7 C8 121.7(5) . . ?
C21 C22 C23 120.5(6) . . ?
C29 C30 C31 121.4(5) . . ?
C14 C15 C16 121.9(6) . . ?
C18 C17 C20 119.3(5) . . ?
C16 C17 C20 124.0(5) . . ?
C16 C17 C18 116.7(5) . . ?
O6 C53 O5 125.4(6) . . ?
C19 C18 C17 121.3(5) . . ?
C17 C16 C15 121.8(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.953 -0.250 0.009 1601.3 181.7 ?
2 -0.552 0.250 0.509 1601.3 182.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.623(11)
2 0.377(11)

