# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_mo_0522_6_0m
_database_code_depnum_ccdc_archive 'CCDC 1848810'
_audit_update_record             
;
2019-08-13 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;
_audit_creation_date             2019-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H6 N18 O2 Pb Zn'
_chemical_formula_sum            'C6 H6 N18 O2 Pb Zn'
_chemical_formula_weight         634.85
_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'
Pb Pb -3.3944 10.1111 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2877(9)
_cell_length_b                   7.4427(8)
_cell_length_c                   13.6865(17)
_cell_angle_alpha                83.102(7)
_cell_angle_beta                 85.643(6)
_cell_angle_gamma                81.066(5)
_cell_volume                     726.80(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2469
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.144
_cell_measurement_theta_min      2.788
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.278
_exptl_absorpt_correction_T_max  0.0151
_exptl_absorpt_correction_T_min  0.0028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1027 before and 0.0728 after correction. The Ratio of minimum to maximum transmission is 0.1854. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.901
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8533
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.681
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.787
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2114
_reflns_number_total             2713
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         1.395
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1(H1)
2.b Rotating group:
 O2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N13(H13), N14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Pb1 Pb 0.47732(6) 0.75835(6) 0.96990(4) 0.03395(15) Uani 1 1 d . . . . .
Zn1 Zn 0.55260(16) 0.43797(16) 0.76042(10) 0.0327(3) Uani 1 1 d . . . . .
O1 O 0.6012(10) 0.4806(9) 0.9070(6) 0.0325(17) Uani 1 1 d . . . . .
H1 H 0.717787 0.484962 0.898073 0.039 Uiso 1 1 d R . . . .
O2 O 0.1603(10) 0.7468(12) 0.9317(7) 0.045(2) Uani 1 1 d . . . . .
H2A H 0.129809 0.823568 0.878351 0.067 Uiso 1 1 d GR . . . .
H2B H 0.080617 0.790067 0.978991 0.067 Uiso 1 1 d GR . . . .
N1 N 0.5200(12) 0.6968(11) 0.7053(7) 0.032(2) Uani 1 1 d . . . . .
N2 N 0.4322(12) 0.8191(11) 0.7676(7) 0.034(2) Uani 1 1 d . . . . .
N3 N 0.3893(13) 0.9754(12) 0.7166(7) 0.037(2) Uani 1 1 d . . . . .
N4 N 0.4492(12) 0.9655(12) 0.6201(7) 0.032(2) Uani 1 1 d . . . . .
N5 N 0.6013(12) 0.7326(12) 0.5304(7) 0.036(2) Uani 1 1 d . . . . .
H5 H 0.585048 0.814467 0.478619 0.043 Uiso 1 1 calc R . . . .
N6 N 0.7526(12) 0.5632(12) 0.4160(8) 0.036(2) Uani 1 1 d . . . . .
N7 N 0.9005(12) 0.2597(12) 0.4602(7) 0.0304(19) Uani 1 1 d . . . . .
N8 N 0.7297(12) 0.4271(12) 0.5830(7) 0.033(2) Uani 1 1 d . . . . .
N9 N 0.7090(12) 0.1971(11) 0.7710(7) 0.031(2) Uani 1 1 d . . . . .
N10 N 0.6958(13) 0.0985(12) 0.8588(7) 0.034(2) Uani 1 1 d . . . . .
N11 N 0.7926(12) -0.0636(13) 0.8532(8) 0.037(2) Uani 1 1 d . . . . .
N12 N 0.8736(13) -0.0749(12) 0.7618(7) 0.037(2) Uani 1 1 d . . . . .
N13 N 0.8723(12) 0.1257(12) 0.6154(7) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.945161 0.035149 0.589958 0.040 Uiso 1 1 calc R . . . .
N14 N 0.9224(12) 0.3977(12) 0.3010(7) 0.033(2) Uani 1 1 d . . . . .
H14 H 1.000901 0.299309 0.289104 0.040 Uiso 1 1 calc R . . . .
N15 N 0.7126(12) 0.6050(11) 0.1992(7) 0.0286(19) Uani 1 1 d . . . . .
N16 N 0.7386(12) 0.7066(13) 0.1125(8) 0.038(2) Uani 1 1 d . . . . .
N17 N 0.9168(12) 0.6880(13) 0.0853(8) 0.040(2) Uani 1 1 d . . . . .
N18 N 1.0108(12) 0.5732(13) 0.1548(8) 0.037(2) Uani 1 1 d . . . . .
C1 C 0.5265(14) 0.7903(15) 0.6183(8) 0.032(2) Uani 1 1 d . . . . .
C2 C 0.6980(13) 0.5653(14) 0.5114(8) 0.029(2) Uani 1 1 d . . . . .
C3 C 0.8318(14) 0.2774(14) 0.5511(9) 0.031(2) Uani 1 1 d . . . . .
C4 C 0.8545(14) 0.4067(14) 0.3956(9) 0.031(2) Uani 1 1 d . . . . .
C5 C 0.8818(14) 0.5254(13) 0.2224(8) 0.029(2) Uani 1 1 d . . . . .
C6 C 0.8202(14) 0.0883(14) 0.7128(9) 0.032(2) 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
Pb1 O1 2.358(7) . ?
Pb1 O1 2.404(8) 2_667 ?
Pb1 O2 2.423(7) . ?
Pb1 N2 2.788(10) . ?
Pb1 N16 2.782(9) 1_556 ?
Zn1 O1 2.133(7) . ?
Zn1 N1 1.968(9) . ?
Zn1 N9 1.965(8) . ?
Zn1 N15 2.032(9) 2_666 ?
N1 N2 1.374(12) . ?
N1 C1 1.306(15) . ?
N2 N3 1.289(12) . ?
N3 N4 1.366(13) . ?
N4 C1 1.340(13) . ?
N5 C1 1.372(14) . ?
N5 C2 1.376(13) . ?
N6 C2 1.337(15) . ?
N6 C4 1.328(13) . ?
N7 C3 1.319(14) . ?
N7 C4 1.339(14) . ?
N8 C2 1.338(14) . ?
N8 C3 1.340(13) . ?
N9 N10 1.336(13) . ?
N9 C6 1.341(14) . ?
N10 N11 1.307(12) . ?
N11 N12 1.348(14) . ?
N12 C6 1.332(14) . ?
N13 C3 1.354(14) . ?
N13 C6 1.366(15) . ?
N14 C4 1.355(14) . ?
N14 C5 1.365(14) . ?
N15 N16 1.346(14) . ?
N15 C5 1.327(13) . ?
N16 N17 1.315(13) . ?
N17 N18 1.351(14) . ?
N18 C5 1.327(14) . ?

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 Pb1 O1 74.0(3) . 2_667 ?
O1 Pb1 O2 94.8(3) . . ?
O1 Pb1 O2 79.5(3) 2_667 . ?
O1 Pb1 N2 131.8(3) 2_667 . ?
O1 Pb1 N2 74.2(2) . . ?
O1 Pb1 N16 72.1(3) 2_667 1_556 ?
O1 Pb1 N16 92.3(3) . 1_556 ?
O2 Pb1 N2 68.2(3) . . ?
O2 Pb1 N16 147.5(3) . 1_556 ?
N16 Pb1 N2 143.9(3) 1_556 . ?
N1 Zn1 O1 97.0(3) . . ?
N1 Zn1 N15 102.8(3) . 2_666 ?
N9 Zn1 O1 92.3(3) . . ?
N9 Zn1 N1 148.5(4) . . ?
N9 Zn1 N15 107.0(3) . 2_666 ?
N15 Zn1 O1 91.7(3) 2_666 . ?
Pb1 O1 Pb1 106.0(3) . 2_667 ?
Zn1 O1 Pb1 120.5(3) . . ?
Zn1 O1 Pb1 113.9(3) . 2_667 ?
N2 N1 Zn1 115.7(7) . . ?
C1 N1 Zn1 137.6(7) . . ?
C1 N1 N2 105.2(8) . . ?
N1 N2 Pb1 121.0(6) . . ?
N3 N2 Pb1 126.5(7) . . ?
N3 N2 N1 108.5(9) . . ?
N2 N3 N4 110.3(8) . . ?
C1 N4 N3 103.5(9) . . ?
C1 N5 C2 129.4(10) . . ?
C4 N6 C2 113.4(10) . . ?
C3 N7 C4 114.4(9) . . ?
C2 N8 C3 113.1(10) . . ?
N10 N9 Zn1 115.0(7) . . ?
N10 N9 C6 105.8(8) . . ?
C6 N9 Zn1 139.0(8) . . ?
N11 N10 N9 108.7(9) . . ?
N10 N11 N12 110.1(9) . . ?
C6 N12 N11 104.7(9) . . ?
C3 N13 C6 131.4(9) . . ?
C4 N14 C5 126.8(9) . . ?
N16 N15 Zn1 116.5(6) . 2_666 ?
C5 N15 Zn1 136.3(8) . 2_666 ?
C5 N15 N16 104.8(9) . . ?
N15 N16 Pb1 121.3(6) . 1_554 ?
N17 N16 Pb1 119.6(8) . 1_554 ?
N17 N16 N15 109.6(9) . . ?
N16 N17 N18 108.5(10) . . ?
C5 N18 N17 105.3(9) . . ?
N1 C1 N4 112.4(9) . . ?
N1 C1 N5 128.8(10) . . ?
N4 C1 N5 118.8(10) . . ?
N6 C2 N5 111.7(10) . . ?
N6 C2 N8 126.7(10) . . ?
N8 C2 N5 121.6(10) . . ?
N7 C3 N8 126.3(10) . . ?
N7 C3 N13 114.2(9) . . ?
N8 C3 N13 119.5(10) . . ?
N6 C4 N7 126.0(10) . . ?
N6 C4 N14 116.7(10) . . ?
N7 C4 N14 117.2(9) . . ?
N15 C5 N14 125.6(10) . . ?
N18 C5 N14 122.4(10) . . ?
N18 C5 N15 111.7(10) . . ?
N9 C6 N13 128.0(10) . . ?
N12 C6 N9 110.7(11) . . ?
N12 C6 N13 121.2(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pb1 N2 N3 N4 156.0(7) . . . . ?
Pb1 N16 N17 N18 -147.0(7) 1_554 . . . ?
Zn1 N1 N2 Pb1 33.4(9) . . . . ?
Zn1 N1 N2 N3 -167.9(7) . . . . ?
Zn1 N1 C1 N4 164.8(8) . . . . ?
Zn1 N1 C1 N5 -15.8(18) . . . . ?
Zn1 N9 N10 N11 174.2(6) . . . . ?
Zn1 N9 C6 N12 -172.5(8) . . . . ?
Zn1 N9 C6 N13 5.0(19) . . . . ?
Zn1 N15 N16 Pb1 -19.3(9) 2_666 . . 1_554 ?
Zn1 N15 N16 N17 -165.5(7) 2_666 . . . ?
Zn1 N15 C5 N14 -13.6(17) 2_666 . . . ?
Zn1 N15 C5 N18 161.3(8) 2_666 . . . ?
N1 N2 N3 N4 -1.3(12) . . . . ?
N2 N1 C1 N4 0.2(12) . . . . ?
N2 N1 C1 N5 179.5(10) . . . . ?
N2 N3 N4 C1 1.4(11) . . . . ?
N3 N4 C1 N1 -0.9(11) . . . . ?
N3 N4 C1 N5 179.7(9) . . . . ?
N9 N10 N11 N12 0.7(11) . . . . ?
N10 N9 C6 N12 0.8(12) . . . . ?
N10 N9 C6 N13 178.3(10) . . . . ?
N10 N11 N12 C6 -0.2(11) . . . . ?
N11 N12 C6 N9 -0.4(12) . . . . ?
N11 N12 C6 N13 -178.1(9) . . . . ?
N15 N16 N17 N18 -0.2(12) . . . . ?
N16 N15 C5 N14 -174.5(9) . . . . ?
N16 N15 C5 N18 0.3(11) . . . . ?
N16 N17 N18 C5 0.3(12) . . . . ?
N17 N18 C5 N14 174.6(9) . . . . ?
N17 N18 C5 N15 -0.4(12) . . . . ?
C1 N1 N2 Pb1 -158.1(7) . . . . ?
C1 N1 N2 N3 0.7(11) . . . . ?
C1 N5 C2 N6 -178.5(10) . . . . ?
C1 N5 C2 N8 1.3(16) . . . . ?
C2 N5 C1 N1 -4.2(18) . . . . ?
C2 N5 C1 N4 175.1(10) . . . . ?
C2 N6 C4 N7 1.0(14) . . . . ?
C2 N6 C4 N14 -176.9(9) . . . . ?
C2 N8 C3 N7 1.0(14) . . . . ?
C2 N8 C3 N13 -179.0(9) . . . . ?
C3 N7 C4 N6 1.5(15) . . . . ?
C3 N7 C4 N14 179.4(9) . . . . ?
C3 N8 C2 N5 -177.7(9) . . . . ?
C3 N8 C2 N6 2.0(14) . . . . ?
C3 N13 C6 N9 0.9(19) . . . . ?
C3 N13 C6 N12 178.2(10) . . . . ?
C4 N6 C2 N5 176.8(8) . . . . ?
C4 N6 C2 N8 -2.9(14) . . . . ?
C4 N7 C3 N8 -2.6(15) . . . . ?
C4 N7 C3 N13 177.4(9) . . . . ?
C4 N14 C5 N15 -47.6(16) . . . . ?
C4 N14 C5 N18 138.1(11) . . . . ?
C5 N14 C4 N6 -7.2(15) . . . . ?
C5 N14 C4 N7 174.7(10) . . . . ?
C5 N15 N16 Pb1 146.1(6) . . . 1_554 ?
C5 N15 N16 N17 -0.1(11) . . . . ?
C6 N9 N10 N11 -0.9(11) . . . . ?
C6 N13 C3 N7 -176.6(10) . . . . ?
C6 N13 C3 N8 3.4(16) . . . . ?

_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_mo_20181087-301_0m_4
_database_code_depnum_ccdc_archive 'CCDC 1884884'
_audit_update_record             
;
2019-08-13 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;
_audit_creation_date             2018-11-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 N36 O2 Zn2, 3(H2 O)'
_chemical_formula_sum            'C12 H16 N36 O5 Zn2'
_chemical_formula_weight         875.35
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4524(16)
_cell_length_b                   9.1886(10)
_cell_length_c                   25.704(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.345(3)
_cell_angle_gamma                90
_cell_volume                     2936.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1318
_cell_measurement_temperature    220
_cell_measurement_theta_max      21.956
_cell_measurement_theta_min      2.725
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_T_max  0.149524
_exptl_absorpt_correction_T_min  0.107735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 21692 reflections, Rint = 0.1223
 (3343 with I > 3sig(I), Rint = 0.0505)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.2664
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4948
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.587
_diffrn_ambient_temperature      220.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2348
_reflns_number_total             4948
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         1.112
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         4948
_refine_ls_number_restraints     497
_refine_ls_R_factor_all          0.1881
_refine_ls_R_factor_gt           0.0869
_refine_ls_restrained_S_all      0.998
_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)+(0.1565P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2461
_refine_ls_wR_factor_ref         0.2899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Free rotating group:
 O4(H4A,H4B), O1(H1A,H1B), O2(H2A,H2B)
3.b Rotating group:
 O5(H5A,H5B), O3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 N27(H27), N9(H9), N32(H32), N23(H23), N14(H14), N5(H5)
;
_atom_sites_solution_hydrogens   mixed
_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 0.22113(11) 0.68828(15) 0.32532(6) 0.0182(4) Uani 1 1 d . U . . .
Zn2 Zn 0.30560(11) 0.18921(15) 0.18315(5) 0.0185(4) Uani 1 1 d . U . . .
N27 N 0.6235(7) 0.4074(11) 0.0209(4) 0.021(2) Uani 1 1 d . U . . .
H27 H 0.6661 0.4769 0.0323 0.025 Uiso 1 1 calc R . . . .
O5 O 0.4242(7) 0.0382(9) 0.1858(4) 0.031(2) Uani 1 1 d . U . . .
H5A H 0.4881 0.0725 0.1990 0.046 Uiso 1 1 d GR . . . .
H5B H 0.4413 0.0115 0.1537 0.046 Uiso 1 1 d GR . . . .
O3 O 0.0791(6) 0.5943(9) 0.3105(4) 0.026(2) Uani 1 1 d . U . . .
H3A H 0.0830 0.4967 0.3020 0.039 Uiso 1 1 d GR . . . .
H3B H 0.0435 0.6295 0.2810 0.039 Uiso 1 1 d GR . . . .
N11 N 0.2395(7) 1.0643(11) 0.2431(4) 0.019(2) Uani 1 1 d . U . . .
N9 N 0.0679(8) 0.9933(10) 0.3402(4) 0.018(2) Uani 1 1 d . U . . .
H9 H 0.0164 1.0565 0.3349 0.022 Uiso 1 1 calc R . . . .
N6 N 0.0431(7) 0.7596(10) 0.4700(4) 0.019(2) Uani 1 1 d . U . . .
N7 N -0.0213(7) 0.9410(10) 0.4110(4) 0.018(2) Uani 1 1 d . U . . .
N18 N 0.3145(7) 0.6112(10) 0.3853(4) 0.018(2) Uani 1 1 d . U . . .
N19 N 0.2902(7) 0.5677(10) 0.2664(4) 0.017(2) Uani 1 1 d . U . . .
N8 N 0.1336(7) 0.8021(10) 0.3924(4) 0.0140(19) Uani 1 1 d . U . . .
O4 O 0.3928(8) 0.2199(11) 0.3307(4) 0.039(3) Uani 1 1 d . U . . .
H4A H 0.3552 0.2899 0.3179 0.058 Uiso 1 1 d G . . . .
H4B H 0.3812 0.2205 0.3629 0.058 Uiso 1 1 d G . . . .
N36 N 0.2031(7) 0.1254(11) 0.1243(4) 0.019(2) Uani 1 1 d . U . . .
N32 N 0.3298(7) 0.1350(11) 0.0564(4) 0.019(2) Uani 1 1 d . U . . .
H32 H 0.3460 0.0851 0.0292 0.022 Uiso 1 1 calc R . . . .
N25 N 0.3942(7) 0.3016(10) 0.1189(4) 0.017(2) Uani 1 1 d . U . . .
N26 N 0.4730(7) 0.2704(10) 0.0364(4) 0.016(2) Uani 1 1 d . U . . .
N12 N 0.2758(8) 0.9391(11) 0.2564(4) 0.023(2) Uani 1 1 d . U . . .
N24 N 0.5425(8) 0.4464(11) 0.0956(4) 0.021(2) Uani 1 1 d . U . . .
N13 N 0.2202(8) 0.8890(10) 0.2956(4) 0.017(2) Uani 1 1 d . U . . .
N4 N -0.2262(7) 0.8640(11) 0.5519(4) 0.021(2) Uani 1 1 d . U . . .
N28 N 0.7287(8) 0.3971(11) -0.0524(4) 0.024(2) Uani 1 1 d . U . . .
O1 O 0.1124(9) 0.6826(12) 0.1765(5) 0.050(3) Uani 1 1 d . U . . .
H1A H 0.1144 0.7748 0.1794 0.075 Uiso 1 1 d G . . . .
H1B H 0.1477 0.6648 0.1498 0.075 Uiso 1 1 d G . . . .
N15 N 0.3510(8) 0.4965(11) 0.4606(4) 0.022(2) Uani 1 1 d . U . . .
N35 N 0.1058(7) 0.0594(11) 0.1268(4) 0.022(2) Uani 1 1 d . U . . .
N17 N 0.4080(8) 0.5342(10) 0.3822(4) 0.018(2) Uani 1 1 d . U . . .
N23 N 0.4616(8) 0.4901(11) 0.1710(4) 0.023(2) Uani 1 1 d . U . . .
H23 H 0.5167 0.5465 0.1779 0.028 Uiso 1 1 calc R . . . .
N10 N 0.1594(8) 1.1076(11) 0.2723(4) 0.020(2) Uani 1 1 d . U . . .
N30 N 0.6487(8) 0.2235(11) -0.0979(4) 0.027(3) Uani 1 1 d . U . . .
N33 N 0.1634(8) 0.0123(11) 0.0505(4) 0.022(2) Uani 1 1 d . U . . .
N1 N -0.0884(8) 0.7193(10) 0.5557(4) 0.018(2) Uani 1 1 d . U . . .
N20 N 0.3695(8) 0.6113(10) 0.2353(4) 0.022(2) Uani 1 1 d . U . . .
O2 O 0.0221(7) 0.3554(10) 0.2660(4) 0.044(3) Uani 1 1 d . U . . .
H2A H -0.0206 0.3491 0.2391 0.065 Uiso 1 1 d G . . . .
H2B H 0.0754 0.3024 0.2591 0.065 Uiso 1 1 d G . . . .
N2 N -0.1459(8) 0.6970(11) 0.5984(4) 0.025(2) Uani 1 1 d . U . . .
N21 N 0.2594(7) 0.4332(10) 0.2553(4) 0.021(2) Uani 1 1 d . U . . .
N29 N 0.7266(8) 0.3186(12) -0.0974(4) 0.027(2) Uani 1 1 d . U . . .
N3 N -0.2252(8) 0.7842(11) 0.5946(4) 0.025(2) Uani 1 1 d . U . . .
N31 N 0.5944(8) 0.2454(11) -0.0529(4) 0.018(2) Uani 1 1 d . U . . .
N14 N 0.1910(8) 0.6304(11) 0.4548(4) 0.022(2) Uani 1 1 d . U . . .
H14 H 0.1765 0.5863 0.4835 0.026 Uiso 1 1 calc R . . . .
N16 N 0.4280(8) 0.4657(11) 0.4274(4) 0.024(2) Uani 1 1 d . U . . .
N22 N 0.3188(7) 0.3880(10) 0.2174(4) 0.017(2) Uani 1 1 d . U . . .
C3 C 0.0592(9) 0.9081(13) 0.3816(5) 0.018(2) Uani 1 1 d . U . . .
C2 C -0.0295(9) 0.8592(13) 0.4535(5) 0.019(2) Uani 1 1 d . U . . .
N5 N -0.1152(8) 0.8892(11) 0.4818(4) 0.023(2) Uani 1 1 d . U . . .
H5 H -0.1592 0.9569 0.4702 0.027 Uiso 1 1 calc R . . . .
C1 C -0.1378(9) 0.8228(13) 0.5265(5) 0.018(2) Uani 1 1 d . U . . .
C8 C 0.4651(8) 0.4097(12) 0.1270(5) 0.015(2) Uani 1 1 d . U . . .
N34 N 0.0834(8) -0.0062(12) 0.0830(4) 0.029(3) Uani 1 1 d . U . . .
C5 C 0.1471(9) 0.9964(13) 0.3041(5) 0.016(2) Uani 1 1 d . U . . .
C6 C 0.2819(9) 0.5846(13) 0.4324(5) 0.020(2) Uani 1 1 d . U . . .
C7 C 0.3843(10) 0.4949(13) 0.2057(5) 0.021(3) Uani 1 1 d . U . . .
C10 C 0.5430(9) 0.3712(12) 0.0530(5) 0.016(2) Uani 1 1 d . U . . .
C12 C 0.2354(9) 0.0942(12) 0.0778(5) 0.016(2) Uani 1 1 d . U . . .
C4 C 0.1204(9) 0.7353(12) 0.4383(5) 0.017(2) Uani 1 1 d . U . . .
C11 C 0.6470(9) 0.3500(12) -0.0268(5) 0.017(2) Uani 1 1 d . U . . .
C9 C 0.4005(9) 0.2395(13) 0.0709(5) 0.016(2) Uani 1 1 d . 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
Zn1 O3 1.984(8) . ?
Zn1 N18 2.006(10) . ?
Zn1 N19 2.100(10) . ?
Zn1 N8 2.339(10) . ?
Zn1 N13 1.996(10) . ?
Zn2 O5 2.025(8) . ?
Zn2 N11 2.126(10) 1_545 ?
Zn2 N36 2.010(10) . ?
Zn2 N25 2.285(10) . ?
Zn2 N22 2.031(9) . ?
N27 H27 0.8700 . ?
N27 C10 1.376(14) . ?
N27 C11 1.381(15) . ?
O5 H5A 0.9044 . ?
O5 H5B 0.8992 . ?
O3 H3A 0.9247 . ?
O3 H3B 0.9145 . ?
N11 Zn2 2.126(10) 1_565 ?
N11 N12 1.275(12) . ?
N11 N10 1.343(13) . ?
N9 H9 0.8700 . ?
N9 C3 1.330(15) . ?
N9 C5 1.393(15) . ?
N6 C2 1.338(14) . ?
N6 C4 1.316(14) . ?
N7 C3 1.325(14) . ?
N7 C2 1.335(16) . ?
N18 N17 1.368(13) . ?
N18 C6 1.322(16) . ?
N19 N20 1.366(13) . ?
N19 N21 1.320(12) . ?
N8 C3 1.361(14) . ?
N8 C4 1.349(15) . ?
O4 H4A 0.8498 . ?
O4 H4B 0.8497 . ?
N36 N35 1.360(13) . ?
N36 C12 1.314(15) . ?
N32 H32 0.8700 . ?
N32 C12 1.378(14) . ?
N32 C9 1.342(14) . ?
N25 C8 1.337(14) . ?
N25 C9 1.366(15) . ?
N26 C10 1.326(14) . ?
N26 C9 1.332(14) . ?
N12 N13 1.338(13) . ?
N24 C8 1.337(14) . ?
N24 C10 1.295(15) . ?
N13 C5 1.368(15) . ?
N4 N3 1.317(14) . ?
N4 C1 1.366(14) . ?
N28 N29 1.362(14) . ?
N28 C11 1.317(14) . ?
O1 H1A 0.8501 . ?
O1 H1B 0.8506 . ?
N15 N16 1.351(14) . ?
N15 C6 1.359(15) . ?
N35 N34 1.292(14) . ?
N17 N16 1.332(13) . ?
N23 H23 0.8700 . ?
N23 C8 1.353(15) . ?
N23 C7 1.349(15) . ?
N10 C5 1.323(15) . ?
N30 N29 1.305(14) . ?
N30 N31 1.389(14) . ?
N33 N34 1.350(14) . ?
N33 C12 1.337(14) . ?
N1 N2 1.361(13) . ?
N1 C1 1.338(15) . ?
N20 C7 1.332(15) . ?
O2 H2A 0.8499 . ?
O2 H2B 0.8501 . ?
N2 N3 1.271(13) . ?
N21 N22 1.323(13) . ?
N31 C11 1.323(15) . ?
N14 H14 0.8700 . ?
N14 C6 1.366(15) . ?
N14 C4 1.356(14) . ?
N22 C7 1.323(14) . ?
C2 N5 1.355(14) . ?
N5 H5 0.8700 . ?
N5 C1 1.345(15) . ?

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
O3 Zn1 N18 117.7(4) . . ?
O3 Zn1 N19 91.7(4) . . ?
O3 Zn1 N8 83.5(3) . . ?
O3 Zn1 N13 110.1(4) . . ?
N18 Zn1 N19 97.1(4) . . ?
N18 Zn1 N8 82.3(4) . . ?
N19 Zn1 N8 174.2(3) . . ?
N13 Zn1 N18 127.6(4) . . ?
N13 Zn1 N19 101.9(4) . . ?
N13 Zn1 N8 82.9(4) . . ?
O5 Zn2 N11 85.3(4) . 1_545 ?
O5 Zn2 N25 87.3(3) . . ?
O5 Zn2 N22 124.2(4) . . ?
N11 Zn2 N25 172.5(4) 1_545 . ?
N36 Zn2 O5 104.8(4) . . ?
N36 Zn2 N11 97.6(4) . 1_545 ?
N36 Zn2 N25 84.3(4) . . ?
N36 Zn2 N22 128.4(4) . . ?
N22 Zn2 N11 101.3(4) . 1_545 ?
N22 Zn2 N25 82.9(4) . . ?
C10 N27 H27 115.1 . . ?
C10 N27 C11 129.7(10) . . ?
C11 N27 H27 115.1 . . ?
Zn2 O5 H5A 113.4 . . ?
Zn2 O5 H5B 111.5 . . ?
H5A O5 H5B 101.0 . . ?
Zn1 O3 H3A 114.1 . . ?
Zn1 O3 H3B 112.9 . . ?
H3A O3 H3B 100.2 . . ?
N12 N11 Zn2 122.3(8) . 1_565 ?
N12 N11 N10 112.4(10) . . ?
N10 N11 Zn2 125.2(8) . 1_565 ?
C3 N9 H9 115.2 . . ?
C3 N9 C5 129.6(10) . . ?
C5 N9 H9 115.2 . . ?
C4 N6 C2 115.2(10) . . ?
C3 N7 C2 115.8(10) . . ?
N17 N18 Zn1 126.5(8) . . ?
C6 N18 Zn1 125.0(8) . . ?
C6 N18 N17 105.4(9) . . ?
N20 N19 Zn1 127.4(7) . . ?
N21 N19 Zn1 121.6(7) . . ?
N21 N19 N20 111.0(9) . . ?
C3 N8 Zn1 120.7(8) . . ?
C4 N8 Zn1 121.8(7) . . ?
C4 N8 C3 112.8(10) . . ?
H4A O4 H4B 104.5 . . ?
N35 N36 Zn2 128.5(8) . . ?
C12 N36 Zn2 122.2(8) . . ?
C12 N36 N35 105.5(10) . . ?
C12 N32 H32 114.9 . . ?
C9 N32 H32 114.9 . . ?
C9 N32 C12 130.2(10) . . ?
C8 N25 Zn2 124.4(8) . . ?
C8 N25 C9 112.3(10) . . ?
C9 N25 Zn2 121.3(8) . . ?
C10 N26 C9 113.2(10) . . ?
N11 N12 N13 108.7(9) . . ?
C10 N24 C8 114.6(10) . . ?
N12 N13 Zn1 127.9(8) . . ?
N12 N13 C5 104.5(9) . . ?
C5 N13 Zn1 126.5(8) . . ?
N3 N4 C1 105.9(9) . . ?
C11 N28 N29 105.8(10) . . ?
H1A O1 H1B 104.4 . . ?
N16 N15 C6 103.8(10) . . ?
N34 N35 N36 108.3(10) . . ?
N16 N17 N18 108.1(10) . . ?
C8 N23 H23 115.5 . . ?
C7 N23 H23 115.5 . . ?
C7 N23 C8 128.9(10) . . ?
C5 N10 N11 103.5(10) . . ?
N29 N30 N31 106.9(10) . . ?
C12 N33 N34 104.0(10) . . ?
C1 N1 N2 108.2(9) . . ?
C7 N20 N19 103.2(9) . . ?
H2A O2 H2B 104.5 . . ?
N3 N2 N1 106.6(9) . . ?
N19 N21 N22 106.6(9) . . ?
N30 N29 N28 110.0(10) . . ?
N2 N3 N4 112.6(10) . . ?
C11 N31 N30 106.1(9) . . ?
C6 N14 H14 115.7 . . ?
C4 N14 H14 115.7 . . ?
C4 N14 C6 128.7(11) . . ?
N17 N16 N15 110.4(9) . . ?
N21 N22 Zn2 124.5(7) . . ?
C7 N22 Zn2 127.2(9) . . ?
C7 N22 N21 108.3(9) . . ?
N9 C3 N8 119.9(11) . . ?
N7 C3 N9 114.9(10) . . ?
N7 C3 N8 125.1(11) . . ?
N6 C2 N5 120.5(11) . . ?
N7 C2 N6 124.2(11) . . ?
N7 C2 N5 115.2(10) . . ?
C2 N5 H5 117.4 . . ?
C1 N5 C2 125.3(10) . . ?
C1 N5 H5 117.4 . . ?
N1 C1 N4 106.6(11) . . ?
N1 C1 N5 133.5(11) . . ?
N5 C1 N4 119.8(10) . . ?
N25 C8 N24 125.8(11) . . ?
N25 C8 N23 118.9(11) . . ?
N24 C8 N23 115.3(10) . . ?
N35 N34 N33 110.6(9) . . ?
N13 C5 N9 126.5(11) . . ?
N10 C5 N9 122.6(11) . . ?
N10 C5 N13 110.9(11) . . ?
N18 C6 N15 112.3(10) . . ?
N18 C6 N14 129.5(11) . . ?
N15 C6 N14 118.2(11) . . ?
N20 C7 N23 122.1(11) . . ?
N22 C7 N23 126.8(11) . . ?
N22 C7 N20 110.9(11) . . ?
N26 C10 N27 117.7(11) . . ?
N24 C10 N27 114.7(10) . . ?
N24 C10 N26 127.5(11) . . ?
N36 C12 N32 128.1(11) . . ?
N36 C12 N33 111.6(10) . . ?
N33 C12 N32 120.3(11) . . ?
N6 C4 N8 126.5(10) . . ?
N6 C4 N14 114.3(11) . . ?
N8 C4 N14 119.2(10) . . ?
N28 C11 N27 121.8(11) . . ?
N28 C11 N31 111.1(11) . . ?
N31 C11 N27 127.1(11) . . ?
N32 C9 N25 118.6(10) . . ?
N26 C9 N32 115.3(10) . . ?
N26 C9 N25 126.1(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
