# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2024699'
loop_
_audit_author_name
_audit_author_address
'Michael Zdilla'
;Temple University
United States of America
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_audit_creation_date             2020-08-21
_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         'C36 H30 Mn2 N26, 2(C2 H3 N), 2(C5 H5 N)'
_chemical_formula_sum            'C50 H46 Mn2 N30'
_chemical_formula_weight         1177.05
_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'
Mn Mn 0.3368 0.7283 '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                   11.495(3)
_cell_length_b                   11.697(3)
_cell_length_c                   11.753(3)
_cell_angle_alpha                72.463(4)
_cell_angle_beta                 82.359(4)
_cell_angle_gamma                71.422(3)
_cell_volume                     1427.2(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5426
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0332 before and 0.0276 after correction. The Ratio of minimum to maximum transmission is 0.8902. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11467
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.953
_diffrn_reflns_theta_min         1.819
_diffrn_ambient_temperature      172.99
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.975
_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                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5411
_reflns_number_total             6685
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.033
_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)+(0.0667P)²+1.2323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1410
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S), C7S(H7S)
2.b Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.82130(3) 0.96032(3) 0.17739(3) 0.02962(11) Uani 1 1 d . . . . .
N1 N 0.98862(18) 1.02926(19) -0.15383(17) 0.0350(4) Uani 1 1 d . . . . .
N2 N 0.83482(16) 0.94533(16) -0.01829(15) 0.0285(4) Uani 1 1 d . . . . .
N3 N 0.8523(2) 0.7767(2) -0.10673(19) 0.0424(5) Uani 1 1 d . . . . .
N4 N 0.7826(2) 0.6972(2) -0.0886(2) 0.0537(6) Uani 1 1 d . . . . .
N5 N 0.6922(2) 0.7191(2) -0.0129(2) 0.0501(6) Uani 1 1 d . . . . .
N6 N 0.70131(19) 0.81713(18) 0.02184(18) 0.0358(4) Uani 1 1 d . . . . .
N10 N 0.63957(18) 0.93776(19) 0.16327(17) 0.0352(4) Uani 1 1 d . . . . .
N9 N 0.53139(19) 0.9794(2) 0.2208(2) 0.0459(5) Uani 1 1 d . . . . .
N8 N 0.4491(2) 0.9391(3) 0.1912(2) 0.0549(6) Uani 1 1 d . . . . .
N7 N 0.4988(2) 0.8707(3) 0.1134(2) 0.0518(6) Uani 1 1 d . . . . .
N11 N 0.79779(19) 0.9615(2) 0.36878(17) 0.0387(4) Uani 1 1 d . . . . .
N21 N 0.75535(18) 1.17076(18) 0.10728(18) 0.0352(4) Uani 1 1 d . . . . .
N31 N 0.8975(2) 0.74498(19) 0.23000(19) 0.0418(5) Uani 1 1 d . . . . .
C1 C 0.91728(19) 0.98525(19) -0.09291(18) 0.0277(4) Uani 1 1 d . . . . .
C2 C 0.8001(2) 0.8510(2) -0.03709(19) 0.0309(4) Uani 1 1 d . . . . .
C3 C 0.6138(2) 0.8732(2) 0.0992(2) 0.0360(5) Uani 1 1 d . . . . .
C12 C 0.8912(3) 0.9103(3) 0.4405(2) 0.0478(6) Uani 1 1 d . . . . .
H12 H 0.970402 0.875740 0.408068 0.057 Uiso 1 1 calc R . . . .
C13 C 0.8788(3) 0.9048(3) 0.5606(3) 0.0589(8) Uani 1 1 d . . . . .
H13 H 0.948029 0.867101 0.609381 0.071 Uiso 1 1 calc R . . . .
C14 C 0.7653(3) 0.9543(3) 0.6080(2) 0.0628(8) Uani 1 1 d . . . . .
H14 H 0.754332 0.951364 0.690307 0.075 Uiso 1 1 calc R . . . .
C15 C 0.6678(3) 1.0082(4) 0.5351(3) 0.0673(10) Uani 1 1 d . . . . .
H15 H 0.588050 1.043654 0.565775 0.081 Uiso 1 1 calc R . . . .
C16 C 0.6869(3) 1.0102(3) 0.4160(2) 0.0552(7) Uani 1 1 d . . . . .
H16 H 0.618871 1.047593 0.365678 0.066 Uiso 1 1 calc R . . . .
C22 C 0.8046(3) 1.2468(3) 0.1376(3) 0.0469(6) Uani 1 1 d . . . . .
H22 H 0.865929 1.210822 0.195459 0.056 Uiso 1 1 calc R . . . .
C23 C 0.7697(3) 1.3755(3) 0.0880(4) 0.0628(9) Uani 1 1 d . . . . .
H23 H 0.806233 1.426476 0.111792 0.075 Uiso 1 1 calc R . . . .
C24 C 0.6817(3) 1.4284(3) 0.0041(4) 0.0702(10) Uani 1 1 d . . . . .
H24 H 0.656414 1.516566 -0.031147 0.084 Uiso 1 1 calc R . . . .
C25 C 0.6306(3) 1.3515(3) -0.0283(4) 0.0624(9) Uani 1 1 d . . . . .
H25 H 0.569617 1.385752 -0.086391 0.075 Uiso 1 1 calc R . . . .
C26 C 0.6696(2) 1.2240(2) 0.0253(3) 0.0436(6) Uani 1 1 d . . . . .
H26 H 0.633782 1.171512 0.002824 0.052 Uiso 1 1 calc R . . . .
C32 C 0.8323(4) 0.6760(3) 0.3073(3) 0.0696(10) Uani 1 1 d . . . . .
H32 H 0.762793 0.717710 0.348475 0.084 Uiso 1 1 calc R . . . .
C33 C 0.8612(5) 0.5479(3) 0.3299(4) 0.0939(15) Uani 1 1 d . . . . .
H33 H 0.811515 0.502532 0.383831 0.113 Uiso 1 1 calc R . . . .
C34 C 0.9640(5) 0.4869(3) 0.2724(4) 0.0899(14) Uani 1 1 d . . . . .
H34 H 0.987895 0.398277 0.287571 0.108 Uiso 1 1 calc R . . . .
C35 C 1.0312(4) 0.5564(3) 0.1928(3) 0.0684(9) Uani 1 1 d . . . . .
H35 H 1.101632 0.516561 0.151312 0.082 Uiso 1 1 calc R . . . .
C36 C 0.9957(3) 0.6844(3) 0.1738(3) 0.0486(6) Uani 1 1 d . . . . .
H36 H 1.042831 0.731666 0.118563 0.058 Uiso 1 1 calc R . . . .
N1S N 0.8181(4) 0.2640(4) 0.4570(5) 0.1070(14) Uani 1 1 d . . . . .
C1S C 0.7789(4) 0.2600(4) 0.5512(5) 0.0919(15) Uani 1 1 d . . . . .
C2S C 0.7298(5) 0.2555(5) 0.6720(5) 0.1174(19) Uani 1 1 d . . . . .
H2SA H 0.692741 0.341137 0.679016 0.176 Uiso 1 1 calc GR . . . .
H2SB H 0.796226 0.211104 0.727936 0.176 Uiso 1 1 calc GR . . . .
H2SC H 0.667252 0.211237 0.690647 0.176 Uiso 1 1 calc GR . . . .
N2S N 0.3767(5) 0.4173(9) 0.4566(7) 0.203(4) Uani 1 1 d . . . . .
C3S C 0.3012(8) 0.3896(10) 0.4087(7) 0.197(5) Uani 1 1 d . . . . .
H3S H 0.217473 0.411380 0.435478 0.236 Uiso 1 1 calc R . . . .
C4S C 0.3313(7) 0.3340(6) 0.3264(6) 0.125(2) Uani 1 1 d . . . . .
H4S H 0.270655 0.313007 0.296081 0.150 Uiso 1 1 calc R . . . .
C5S C 0.4401(7) 0.3066(8) 0.2847(6) 0.161(4) Uani 1 1 d . . . . .
H5S H 0.462730 0.264446 0.223859 0.193 Uiso 1 1 calc R . . . .
C6S C 0.5224(6) 0.3383(9) 0.3284(7) 0.168(4) Uani 1 1 d . . . . .
H6S H 0.604698 0.320193 0.297159 0.201 Uiso 1 1 calc R . . . .
C7S C 0.4904(6) 0.3970(6) 0.4181(8) 0.137(3) Uani 1 1 d . . . . .
H7S H 0.547938 0.421149 0.449772 0.164 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 N1 2.203(2) 2_775 ?
Mn1 N2 2.3399(18) . ?
Mn1 N10 2.221(2) . ?
Mn1 N11 2.2335(19) . ?
Mn1 N21 2.251(2) . ?
Mn1 N31 2.301(2) . ?
N1 C1 1.158(3) . ?
N2 C1 1.304(3) . ?
N2 C2 1.370(3) . ?
N3 N4 1.364(3) . ?
N3 C2 1.323(3) . ?
N4 N5 1.288(3) . ?
N5 N6 1.364(3) . ?
N6 C2 1.356(3) . ?
N6 C3 1.401(3) . ?
N10 N9 1.353(3) . ?
N10 C3 1.331(3) . ?
N9 N8 1.307(3) . ?
N8 N7 1.347(3) . ?
N7 C3 1.319(3) . ?
N11 C12 1.322(3) . ?
N11 C16 1.341(3) . ?
N21 C22 1.344(3) . ?
N21 C26 1.337(3) . ?
N31 C32 1.341(4) . ?
N31 C36 1.336(3) . ?
C12 C13 1.384(4) . ?
C13 C14 1.367(5) . ?
C14 C15 1.367(5) . ?
C15 C16 1.381(4) . ?
C22 C23 1.384(4) . ?
C23 C24 1.369(5) . ?
C24 C25 1.379(4) . ?
C25 C26 1.381(4) . ?
C32 C33 1.376(5) . ?
C33 C34 1.380(6) . ?
C34 C35 1.372(5) . ?
C35 C36 1.375(4) . ?
N1S C1S 1.131(7) . ?
C1S C2S 1.448(8) . ?
N2S C3S 1.262(7) . ?
N2S C7S 1.296(8) . ?
C3S C4S 1.275(8) . ?
C4S C5S 1.258(9) . ?
C5S C6S 1.328(10) . ?
C6S C7S 1.375(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
N1 Mn1 N2 88.94(7) 2_775 . ?
N1 Mn1 N10 167.21(7) 2_775 . ?
N1 Mn1 N11 95.45(7) 2_775 . ?
N1 Mn1 N21 88.74(7) 2_775 . ?
N1 Mn1 N31 88.91(8) 2_775 . ?
N10 Mn1 N2 78.52(7) . . ?
N10 Mn1 N11 96.92(7) . . ?
N10 Mn1 N21 93.62(7) . . ?
N10 Mn1 N31 87.52(8) . . ?
N11 Mn1 N2 174.46(7) . . ?
N11 Mn1 N21 94.13(8) . . ?
N11 Mn1 N31 91.39(8) . . ?
N21 Mn1 N2 89.32(7) . . ?
N21 Mn1 N31 174.18(7) . . ?
N31 Mn1 N2 85.31(7) . . ?
C1 N1 Mn1 146.83(18) . 2_775 ?
C1 N2 Mn1 118.75(13) . . ?
C1 N2 C2 117.09(17) . . ?
C2 N2 Mn1 117.92(13) . . ?
C2 N3 N4 105.3(2) . . ?
N5 N4 N3 112.4(2) . . ?
N4 N5 N6 105.6(2) . . ?
N5 N6 C3 122.4(2) . . ?
C2 N6 N5 108.26(19) . . ?
C2 N6 C3 129.17(19) . . ?
N9 N10 Mn1 129.21(15) . . ?
C3 N10 Mn1 127.15(16) . . ?
C3 N10 N9 103.56(19) . . ?
N8 N9 N10 109.0(2) . . ?
N9 N8 N7 110.4(2) . . ?
C3 N7 N8 103.4(2) . . ?
C12 N11 Mn1 121.45(17) . . ?
C12 N11 C16 117.7(2) . . ?
C16 N11 Mn1 120.82(17) . . ?
C22 N21 Mn1 122.88(18) . . ?
C26 N21 Mn1 119.56(15) . . ?
C26 N21 C22 117.4(2) . . ?
C32 N31 Mn1 119.5(2) . . ?
C36 N31 Mn1 122.38(17) . . ?
C36 N31 C32 117.4(2) . . ?
N1 C1 N2 173.6(2) . . ?
N3 C2 N2 129.6(2) . . ?
N3 C2 N6 108.52(19) . . ?
N6 C2 N2 121.85(19) . . ?
N10 C3 N6 122.1(2) . . ?
N7 C3 N6 124.2(2) . . ?
N7 C3 N10 113.6(2) . . ?
N11 C12 C13 122.9(3) . . ?
C14 C13 C12 119.0(3) . . ?
C13 C14 C15 118.9(3) . . ?
C14 C15 C16 119.0(3) . . ?
N11 C16 C15 122.6(3) . . ?
N21 C22 C23 122.7(3) . . ?
C24 C23 C22 119.2(3) . . ?
C23 C24 C25 118.8(3) . . ?
C24 C25 C26 118.9(3) . . ?
N21 C26 C25 123.1(2) . . ?
N31 C32 C33 123.3(3) . . ?
C32 C33 C34 118.3(3) . . ?
C35 C34 C33 118.9(3) . . ?
C34 C35 C36 119.3(3) . . ?
N31 C36 C35 122.7(3) . . ?
N1S C1S C2S 179.3(6) . . ?
C3S N2S C7S 120.6(6) . . ?
N2S C3S C4S 123.6(7) . . ?
C5S C4S C3S 121.1(7) . . ?
C4S C5S C6S 117.9(6) . . ?
C5S C6S C7S 121.2(6) . . ?
N2S C7S C6S 115.6(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Explosive
####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 2024702'
loop_
_audit_author_name
_audit_author_address
'Michael Zdilla'
;Temple University
United States of America
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_audit_creation_date             2020-08-06
_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         'C36 H30 Cu2 N26'
_chemical_formula_sum            'C36 H30 Cu2 N26'
_chemical_formula_weight         953.94
_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'
Cu Cu 0.3201 1.2651 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.332(3)
_cell_length_b                   13.337(5)
_cell_length_c                   15.845(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.844(7)
_cell_angle_gamma                90
_cell_volume                     1953.8(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1406
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.66
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.454
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6038
_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 17373 reflections, Rint = 0.1404
 (1480 with I > 3sig(I), Rint = 0.0343)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6038
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9009
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.818
_diffrn_reflns_theta_max         24.818
_diffrn_reflns_theta_min         2.004
_diffrn_ambient_temperature      99.95
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2316
_reflns_number_total             3358
_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 V8.40A (Bruker, 2016)'
_computing_data_collection       'COSMO (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3358
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.011
_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)+(0.0264P)²+2.3250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 N1, N2, C1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim C1: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Cu1 Cu 0.59982(5) 0.68038(4) 0.44963(3) 0.01091(15) Uani 1 1 d . . . . .
N1 N 0.5857(4) 0.3874(3) 0.5431(2) 0.0126(8) Uani 1 1 d . U . . .
N2 N 0.7531(4) 0.5083(3) 0.4942(2) 0.0149(8) Uani 1 1 d . U . . .
N3 N 0.8392(4) 0.4099(3) 0.3812(2) 0.0148(8) Uani 1 1 d . . . . .
N4 N 0.9246(4) 0.4383(3) 0.3213(2) 0.0212(9) Uani 1 1 d . . . . .
N5 N 0.9643(4) 0.5308(3) 0.3290(2) 0.0193(9) Uani 1 1 d . . . . .
N6 N 0.9036(4) 0.5663(3) 0.3980(2) 0.0117(8) Uani 1 1 d . . . . .
N7 N 1.0403(4) 0.7163(3) 0.4334(2) 0.0161(8) Uani 1 1 d . . . . .
N8 N 1.0017(4) 0.8078(3) 0.4615(2) 0.0182(8) Uani 1 1 d . . . . .
N9 N 0.8636(4) 0.8099(3) 0.4698(2) 0.0161(8) Uani 1 1 d . . . . .
N10 N 0.8053(4) 0.7190(2) 0.4452(2) 0.0112(8) Uani 1 1 d . . . . .
N11 N 0.4945(4) 0.8331(3) 0.4218(2) 0.0124(8) Uani 1 1 d . . . . .
N21 N 0.6275(4) 0.6995(2) 0.5801(2) 0.0123(8) Uani 1 1 d . . . . .
N31 N 0.5886(3) 0.6344(2) 0.3241(2) 0.0105(8) Uani 1 1 d . . . . .
C1 C 0.6674(4) 0.4398(3) 0.5174(3) 0.0114(9) Uani 1 1 d . U . . .
C2 C 0.8276(4) 0.4907(3) 0.4274(3) 0.0130(10) Uani 1 1 d . . . . .
C3 C 0.9181(4) 0.6660(3) 0.4248(2) 0.0117(9) Uani 1 1 d . . . . .
C12 C 0.3564(4) 0.8487(3) 0.4356(3) 0.0135(10) Uani 1 1 d . . . . .
H12 H 0.303974 0.793684 0.454014 0.016 Uiso 1 1 calc R . . . .
C13 C 0.2874(5) 0.9400(3) 0.4244(3) 0.0145(10) Uani 1 1 d . . . . .
H13 H 0.191347 0.947915 0.436801 0.017 Uiso 1 1 calc R . . . .
C14 C 0.3607(5) 1.0196(3) 0.3948(3) 0.0176(10) Uani 1 1 d . . . . .
H14 H 0.315455 1.083236 0.385544 0.021 Uiso 1 1 calc R . . . .
C15 C 0.5010(5) 1.0051(3) 0.3788(3) 0.0154(10) Uani 1 1 d . . . . .
H15 H 0.553742 1.058327 0.357746 0.018 Uiso 1 1 calc R . . . .
C16 C 0.5630(5) 0.9121(3) 0.3939(2) 0.0138(10) Uani 1 1 d . . . . .
H16 H 0.660395 0.903433 0.384018 0.017 Uiso 1 1 calc R . . . .
C22 C 0.7551(4) 0.6849(3) 0.6280(2) 0.0144(9) Uani 1 1 d . . . . .
H22 H 0.833385 0.660245 0.601452 0.017 Uiso 1 1 calc R . . . .
C23 C 0.7782(5) 0.7042(3) 0.7148(3) 0.0167(10) Uani 1 1 d . . . . .
H23 H 0.870044 0.691976 0.747021 0.020 Uiso 1 1 calc R . . . .
C24 C 0.6658(5) 0.7413(3) 0.7535(3) 0.0172(10) Uani 1 1 d . . . . .
H24 H 0.680135 0.758601 0.812219 0.021 Uiso 1 1 calc R . . . .
C25 C 0.5318(5) 0.7530(3) 0.7054(3) 0.0145(10) Uani 1 1 d . . . . .
H25 H 0.451523 0.775893 0.730973 0.017 Uiso 1 1 calc R . . . .
C26 C 0.5165(5) 0.7310(3) 0.6198(3) 0.0135(10) Uani 1 1 d . . . . .
H26 H 0.423817 0.738238 0.587282 0.016 Uiso 1 1 calc R . . . .
C32 C 0.6280(4) 0.6965(3) 0.2633(3) 0.0142(10) Uani 1 1 d . . . . .
H32 H 0.660196 0.762112 0.279586 0.017 Uiso 1 1 calc R . . . .
C33 C 0.6234(4) 0.6689(3) 0.1794(3) 0.0165(10) Uani 1 1 d . . . . .
H33 H 0.651358 0.714699 0.138707 0.020 Uiso 1 1 calc R . . . .
C34 C 0.5778(5) 0.5739(3) 0.1554(3) 0.0190(11) Uani 1 1 d . . . . .
H34 H 0.573437 0.552940 0.097786 0.023 Uiso 1 1 calc R . . . .
C35 C 0.5383(5) 0.5092(3) 0.2165(3) 0.0191(11) Uani 1 1 d . . . . .
H35 H 0.508277 0.442638 0.201824 0.023 Uiso 1 1 calc R . . . .
C36 C 0.5433(4) 0.5430(3) 0.2992(3) 0.0145(10) Uani 1 1 d . . . . .
H36 H 0.512991 0.498957 0.340360 0.017 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
Cu1 N1 1.971(4) 3_666 ?
Cu1 N2 2.746(4) . ?
Cu1 N10 1.996(3) . ?
Cu1 N11 2.278(3) . ?
Cu1 N21 2.064(3) . ?
Cu1 N31 2.070(3) . ?
N1 C1 1.148(5) . ?
N2 C1 1.299(5) . ?
N2 C2 1.364(5) . ?
N3 N4 1.373(5) . ?
N3 C2 1.315(5) . ?
N4 N5 1.290(5) . ?
N5 N6 1.382(5) . ?
N6 C2 1.352(5) . ?
N6 C3 1.397(5) . ?
N7 N8 1.364(5) . ?
N7 C3 1.314(5) . ?
N8 N9 1.314(5) . ?
N9 N10 1.364(5) . ?
N10 C3 1.344(5) . ?
N11 C12 1.353(5) . ?
N11 C16 1.339(5) . ?
N21 C22 1.337(5) . ?
N21 C26 1.350(5) . ?
N31 C32 1.358(5) . ?
N31 C36 1.332(5) . ?
C12 C13 1.376(6) . ?
C13 C14 1.380(6) . ?
C14 C15 1.381(6) . ?
C15 C16 1.376(6) . ?
C22 C23 1.387(5) . ?
C23 C24 1.378(6) . ?
C24 C25 1.381(6) . ?
C25 C26 1.375(6) . ?
C32 C33 1.375(6) . ?
C33 C34 1.374(6) . ?
C34 C35 1.384(6) . ?
C35 C36 1.380(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 91.85(12) 3_666 . ?
N1 Cu1 N10 167.55(14) 3_666 . ?
N1 Cu1 N11 93.57(13) 3_666 . ?
N1 Cu1 N21 89.36(13) 3_666 . ?
N1 Cu1 N31 89.44(13) 3_666 . ?
N10 Cu1 N2 75.87(12) . . ?
N10 Cu1 N11 98.84(13) . . ?
N10 Cu1 N21 90.81(13) . . ?
N10 Cu1 N31 88.03(13) . . ?
N11 Cu1 N2 173.25(11) . . ?
N21 Cu1 N2 81.71(12) . . ?
N21 Cu1 N11 94.32(12) . . ?
N21 Cu1 N31 169.07(14) . . ?
N31 Cu1 N2 87.47(12) . . ?
N31 Cu1 N11 96.60(12) . . ?
C1 N1 Cu1 158.5(3) . 3_666 ?
C1 N2 Cu1 110.0(3) . . ?
C1 N2 C2 119.8(4) . . ?
C2 N2 Cu1 104.3(2) . . ?
C2 N3 N4 105.0(3) . . ?
N5 N4 N3 112.6(3) . . ?
N4 N5 N6 105.0(3) . . ?
N5 N6 C3 122.3(3) . . ?
C2 N6 N5 107.9(3) . . ?
C2 N6 C3 129.7(3) . . ?
C3 N7 N8 103.1(3) . . ?
N9 N8 N7 111.0(3) . . ?
N8 N9 N10 108.2(3) . . ?
N9 N10 Cu1 124.6(3) . . ?
C3 N10 Cu1 131.4(3) . . ?
C3 N10 N9 103.9(3) . . ?
C12 N11 Cu1 120.2(3) . . ?
C16 N11 Cu1 123.7(3) . . ?
C16 N11 C12 116.1(4) . . ?
C22 N21 Cu1 122.1(3) . . ?
C22 N21 C26 117.5(3) . . ?
C26 N21 Cu1 120.4(3) . . ?
C32 N31 Cu1 121.2(3) . . ?
C36 N31 Cu1 121.9(3) . . ?
C36 N31 C32 116.9(4) . . ?
N1 C1 N2 172.5(4) . . ?
N3 C2 N2 131.5(4) . . ?
N3 C2 N6 109.4(4) . . ?
N6 C2 N2 119.1(4) . . ?
N7 C3 N6 124.3(4) . . ?
N7 C3 N10 113.8(4) . . ?
N10 C3 N6 121.8(4) . . ?
N11 C12 C13 123.7(4) . . ?
C12 C13 C14 118.7(4) . . ?
C13 C14 C15 118.7(4) . . ?
C16 C15 C14 118.8(4) . . ?
N11 C16 C15 123.9(4) . . ?
N21 C22 C23 122.8(4) . . ?
C24 C23 C22 118.9(4) . . ?
C23 C24 C25 118.8(4) . . ?
C26 C25 C24 119.0(4) . . ?
N21 C26 C25 122.9(4) . . ?
N31 C32 C33 123.2(4) . . ?
C34 C33 C32 118.8(4) . . ?
C33 C34 C35 118.9(4) . . ?
C36 C35 C34 118.8(4) . . ?
N31 C36 C35 123.3(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Explosive
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2024704'
loop_
_audit_author_name
_audit_author_address
'Michael Zdilla'
;Temple University
United States of America
;
_audit_update_record             
;
2020-09-07 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_audit_creation_date             2020-09-07
_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        2-amino-4,6-diazido-1,3,5-triazine
_chemical_formula_moiety         'C3 H2 N10'
_chemical_formula_sum            'C3 H2 N10'
_chemical_formula_weight         178.15
_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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.018(4)
_cell_length_b                   4.669(3)
_cell_length_c                   18.877(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.238(10)
_cell_angle_gamma                90
_cell_volume                     693.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1044
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0659 before and 0.0442 after correction. The Ratio of minimum to maximum transmission is 0.8287. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1241
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.200
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                998
_reflns_number_total             1241
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       'COSMO (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 208)'
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.098
_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)+(0.0897P)²+1.2558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1795
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.878(6)
 0.122(6)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
;
_atom_sites_solution_hydrogens   difmap
_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
N7 N -0.0918(4) 0.4278(6) 0.37194(15) 0.0160(7) Uani 1 1 d . . . . .
N6 N 0.1998(4) 0.4187(6) 0.37121(15) 0.0150(7) Uani 1 1 d . . . . .
N3 N 0.4953(4) 0.4433(7) 0.37901(15) 0.0187(7) Uani 1 1 d . . . . .
N2 N 0.3762(3) 0.7515(6) 0.44657(15) 0.0138(7) Uani 1 1 d . . . . .
N10 N 0.0770(3) 0.7441(6) 0.44404(14) 0.0133(7) Uani 1 1 d . . . . .
N1 N 0.2544(4) 1.0550(7) 0.51688(16) 0.0145(7) Uani 1 1 d . . . . .
H1A H 0.350(6) 1.145(9) 0.530(2) 0.017 Uiso 1 1 d R . . . .
H1B H 0.171(5) 1.128(9) 0.534(2) 0.017 Uiso 1 1 d R . . . .
N9 N -0.1230(4) 0.0449(7) 0.28793(17) 0.0218(8) Uani 1 1 d . . . . .
N8 N -0.0987(3) 0.2248(7) 0.32760(15) 0.0153(7) Uani 1 1 d . . . . .
C3 C 0.0716(4) 0.5347(8) 0.39663(17) 0.0133(8) Uani 1 1 d . . . . .
C2 C 0.3487(4) 0.5396(8) 0.39929(18) 0.0136(8) Uani 1 1 d . . . . .
N4 N 0.4717(4) 0.2381(7) 0.33529(15) 0.0182(7) Uani 1 1 d . . . . .
N5 N 0.4715(5) 0.0558(8) 0.29689(18) 0.0288(9) Uani 1 1 d . . . . .
C1 C 0.2365(4) 0.8503(7) 0.46912(16) 0.0108(7) 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
N7 N8 1.259(4) . ?
N7 C3 1.395(4) . ?
N6 C3 1.331(5) . ?
N6 C2 1.333(5) . ?
N3 C2 1.381(5) . ?
N3 N4 1.254(4) . ?
N2 C2 1.322(5) . ?
N2 C1 1.354(4) . ?
N10 C3 1.320(4) . ?
N10 C1 1.367(4) . ?
N1 H1A 0.86(4) . ?
N1 H1B 0.87(4) . ?
N1 C1 1.302(4) . ?
N9 N8 1.117(4) . ?
N4 N5 1.118(5) . ?

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
N8 N7 C3 114.1(3) . . ?
C3 N6 C2 112.2(3) . . ?
N4 N3 C2 113.8(3) . . ?
C2 N2 C1 115.3(3) . . ?
C3 N10 C1 114.1(3) . . ?
H1A N1 H1B 114(4) . . ?
C1 N1 H1A 122(3) . . ?
C1 N1 H1B 124(3) . . ?
N9 N8 N7 172.5(3) . . ?
N6 C3 N7 118.4(3) . . ?
N10 C3 N7 113.3(3) . . ?
N10 C3 N6 128.3(3) . . ?
N6 C2 N3 119.8(3) . . ?
N2 C2 N6 127.2(3) . . ?
N2 C2 N3 113.1(3) . . ?
N5 N4 N3 171.5(4) . . ?
N2 C1 N10 122.9(3) . . ?
N1 C1 N2 118.8(3) . . ?
N1 C1 N10 118.4(3) . . ?

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
N8 N7 C3 N6 0.8(4) . . . . ?
N8 N7 C3 N10 -178.9(3) . . . . ?
C3 N6 C2 N3 179.6(3) . . . . ?
C3 N6 C2 N2 -0.5(5) . . . . ?
C3 N10 C1 N2 0.8(5) . . . . ?
C3 N10 C1 N1 -179.1(3) . . . . ?
C2 N6 C3 N7 -179.8(3) . . . . ?
C2 N6 C3 N10 -0.2(5) . . . . ?
C2 N2 C1 N10 -1.3(5) . . . . ?
C2 N2 C1 N1 178.6(3) . . . . ?
N4 N3 C2 N6 -1.5(5) . . . . ?
N4 N3 C2 N2 178.6(3) . . . . ?
C1 N2 C2 N6 1.1(5) . . . . ?
C1 N2 C2 N3 -178.9(3) . . . . ?
C1 N10 C3 N7 179.7(3) . . . . ?
C1 N10 C3 N6 0.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.878(6)
2 0.122(6)
_exptl_crystal_recrystallization_method Evaporation
_chemical_properties_physical    Explosive
####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 2024701'
loop_
_audit_author_name
_audit_author_address
'Michael Zdilla'
;Temple University
United States of America
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_audit_creation_date             2020-08-06
_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         'C36 H30 N26 Zn2'
_chemical_formula_sum            'C36 H30 N26 Zn2'
_chemical_formula_weight         957.60
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.580(5)
_cell_length_b                   13.076(8)
_cell_length_c                   15.904(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.636(13)
_cell_angle_gamma                90
_cell_volume                     1974.5(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    634
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.10
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0580 before and 0.0519 after correction. The Ratio of minimum to maximum transmission is 0.8458. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.1280
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8344
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.707
_diffrn_reflns_theta_max         24.707
_diffrn_reflns_theta_min         2.024
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2026
_reflns_number_total             3376
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.102
_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     289
_refine_ls_number_reflns         3376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      0.988
_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)+(0.0418P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.60322(6) 0.31792(5) 0.94831(4) 0.01851(19) Uani 1 1 d . . . . .
N1 N 0.5859(4) 0.6028(4) 1.0441(3) 0.0228(12) Uani 1 1 d . . . . .
N2 N 0.7247(4) 0.4734(3) 0.9800(3) 0.0196(11) Uani 1 1 d . . . . .
N3 N 0.8357(5) 0.5882(4) 0.8874(3) 0.0293(13) Uani 1 1 d . . . . .
N4 N 0.9377(5) 0.5685(4) 0.8370(3) 0.0342(13) Uani 1 1 d . . . . .
N5 N 0.9816(5) 0.4744(4) 0.8440(3) 0.0316(13) Uani 1 1 d . . . . .
N6 N 0.9055(4) 0.4291(4) 0.9009(3) 0.0217(12) Uani 1 1 d . . . . .
N7 N 1.0405(5) 0.2764(4) 0.9326(3) 0.0271(12) Uani 1 1 d . . . . .
N8 N 1.0038(5) 0.1814(4) 0.9574(3) 0.0285(12) Uani 1 1 d . . . . .
N9 N 0.8715(4) 0.1780(4) 0.9638(3) 0.0253(11) Uani 1 1 d . . . . .
N10 N 0.8123(4) 0.2699(4) 0.9418(3) 0.0211(11) Uani 1 1 d . . . . .
N11 N 0.4999(4) 0.1738(4) 0.9220(2) 0.0176(10) Uani 1 1 d . . . . .
N21 N 0.6274(4) 0.2981(3) 1.0852(3) 0.0191(11) Uani 1 1 d . . . . .
N31 N 0.5917(4) 0.3673(4) 0.8142(3) 0.0186(11) Uani 1 1 d . . . . .
C1 C 0.6545(5) 0.5465(5) 1.0116(3) 0.0175(13) Uani 1 1 d . . . . .
C2 C 0.8163(5) 0.5006(5) 0.9256(3) 0.0195(13) Uani 1 1 d . . . . .
C3 C 0.9208(5) 0.3267(5) 0.9243(3) 0.0229(13) Uani 1 1 d . . . . .
C12 C 0.3671(5) 0.1596(4) 0.9377(3) 0.0195(14) Uani 1 1 d . . . . .
H12 H 0.318100 0.215341 0.958519 0.023 Uiso 1 1 calc R . . . .
C13 C 0.2997(5) 0.0670(5) 0.9247(3) 0.0231(14) Uani 1 1 d . . . . .
H13 H 0.206739 0.058347 0.938228 0.028 Uiso 1 1 calc R . . . .
C14 C 0.3683(6) -0.0129(5) 0.8918(3) 0.0258(15) Uani 1 1 d . . . . .
H14 H 0.322961 -0.077095 0.881027 0.031 Uiso 1 1 calc R . . . .
C15 C 0.5039(6) 0.0017(4) 0.8747(3) 0.0240(14) Uani 1 1 d . . . . .
H15 H 0.554235 -0.052107 0.852173 0.029 Uiso 1 1 calc R . . . .
C16 C 0.5643(6) 0.0951(5) 0.8907(3) 0.0233(14) Uani 1 1 d . . . . .
H16 H 0.658063 0.104705 0.878838 0.028 Uiso 1 1 calc R . . . .
C22 C 0.7549(5) 0.3022(4) 1.1306(3) 0.0218(14) Uani 1 1 d . . . . .
H22 H 0.831780 0.322717 1.102445 0.026 Uiso 1 1 calc R . . . .
C23 C 0.7821(6) 0.2787(5) 1.2155(3) 0.0278(15) Uani 1 1 d . . . . .
H23 H 0.874773 0.283549 1.245068 0.033 Uiso 1 1 calc R . . . .
C24 C 0.6714(6) 0.2479(5) 1.2564(4) 0.0280(15) Uani 1 1 d . . . . .
H24 H 0.686468 0.227776 1.314249 0.034 Uiso 1 1 calc R . . . .
C25 C 0.5369(5) 0.2471(4) 1.2109(3) 0.0233(14) Uani 1 1 d . . . . .
H25 H 0.457849 0.229163 1.238067 0.028 Uiso 1 1 calc R . . . .
C26 C 0.5197(5) 0.2721(4) 1.1271(3) 0.0168(13) Uani 1 1 d . . . . .
H26 H 0.427331 0.271077 1.096822 0.020 Uiso 1 1 calc R . . . .
C32 C 0.6391(5) 0.3090(5) 0.7543(3) 0.0223(13) Uani 1 1 d . . . . .
H32 H 0.679604 0.244571 0.770758 0.027 Uiso 1 1 calc R . . . .
C33 C 0.6322(5) 0.3376(4) 0.6705(3) 0.0218(14) Uani 1 1 d . . . . .
H33 H 0.662908 0.292637 0.629742 0.026 Uiso 1 1 calc R . . . .
C34 C 0.5802(5) 0.4320(5) 0.6475(4) 0.0266(15) Uani 1 1 d . . . . .
H34 H 0.576596 0.454772 0.590496 0.032 Uiso 1 1 calc R . . . .
C35 C 0.5329(6) 0.4940(4) 0.7076(3) 0.0256(14) Uani 1 1 d . . . . .
H35 H 0.495966 0.559936 0.692812 0.031 Uiso 1 1 calc R . . . .
C36 C 0.5400(5) 0.4588(4) 0.7899(3) 0.0226(14) Uani 1 1 d . . . . .
H36 H 0.506434 0.501688 0.831005 0.027 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 N1 2.105(5) 3_667 ?
Zn1 N2 2.364(5) . ?
Zn1 N10 2.114(4) . ?
Zn1 N11 2.144(5) . ?
Zn1 N21 2.174(4) . ?
Zn1 N31 2.217(5) . ?
N1 C1 1.154(6) . ?
N2 C1 1.306(7) . ?
N2 C2 1.359(6) . ?
N3 N4 1.369(6) . ?
N3 C2 1.322(7) . ?
N4 N5 1.300(7) . ?
N5 N6 1.370(6) . ?
N6 C2 1.359(7) . ?
N6 C3 1.393(7) . ?
N7 N8 1.363(7) . ?
N7 C3 1.314(7) . ?
N8 N9 1.286(6) . ?
N9 N10 1.356(6) . ?
N10 C3 1.336(7) . ?
N11 C12 1.341(6) . ?
N11 C16 1.330(7) . ?
N21 C22 1.334(6) . ?
N21 C26 1.344(6) . ?
N31 C32 1.345(6) . ?
N31 C36 1.332(7) . ?
C12 C13 1.376(7) . ?
C13 C14 1.375(7) . ?
C14 C15 1.375(7) . ?
C15 C16 1.361(8) . ?
C22 C23 1.376(7) . ?
C23 C24 1.375(7) . ?
C24 C25 1.391(7) . ?
C25 C26 1.360(7) . ?
C32 C33 1.378(7) . ?
C33 C34 1.363(8) . ?
C34 C35 1.376(7) . ?
C35 C36 1.379(7) . ?

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
N1 Zn1 N2 88.09(17) 3_667 . ?
N1 Zn1 N10 167.71(18) 3_667 . ?
N1 Zn1 N11 93.77(17) 3_667 . ?
N1 Zn1 N21 88.81(16) 3_667 . ?
N1 Zn1 N31 88.77(16) 3_667 . ?
N10 Zn1 N2 79.81(17) . . ?
N10 Zn1 N11 98.37(17) . . ?
N10 Zn1 N21 92.17(16) . . ?
N10 Zn1 N31 88.04(16) . . ?
N11 Zn1 N2 177.81(16) . . ?
N11 Zn1 N21 94.32(16) . . ?
N11 Zn1 N31 96.09(16) . . ?
N21 Zn1 N2 84.56(15) . . ?
N21 Zn1 N31 169.44(17) . . ?
N31 Zn1 N2 85.09(16) . . ?
C1 N1 Zn1 152.4(4) . 3_667 ?
C1 N2 Zn1 116.6(3) . . ?
C1 N2 C2 117.5(5) . . ?
C2 N2 Zn1 115.5(3) . . ?
C2 N3 N4 105.1(5) . . ?
N5 N4 N3 112.1(5) . . ?
N4 N5 N6 105.7(4) . . ?
N5 N6 C3 123.1(4) . . ?
C2 N6 N5 107.7(5) . . ?
C2 N6 C3 129.1(5) . . ?
C3 N7 N8 103.3(5) . . ?
N9 N8 N7 110.4(5) . . ?
N8 N9 N10 109.4(5) . . ?
N9 N10 Zn1 128.1(3) . . ?
C3 N10 Zn1 127.8(4) . . ?
C3 N10 N9 103.6(4) . . ?
C12 N11 Zn1 120.7(4) . . ?
C16 N11 Zn1 121.8(4) . . ?
C16 N11 C12 117.5(5) . . ?
C22 N21 Zn1 120.3(3) . . ?
C22 N21 C26 116.7(4) . . ?
C26 N21 Zn1 122.7(3) . . ?
C32 N31 Zn1 122.5(4) . . ?
C36 N31 Zn1 120.7(4) . . ?
C36 N31 C32 116.8(5) . . ?
N1 C1 N2 172.6(6) . . ?
N2 C2 N6 119.3(5) . . ?
N3 C2 N2 131.4(5) . . ?
N3 C2 N6 109.3(5) . . ?
N7 C3 N6 124.6(5) . . ?
N7 C3 N10 113.2(6) . . ?
N10 C3 N6 122.2(5) . . ?
N11 C12 C13 122.2(5) . . ?
C14 C13 C12 119.2(5) . . ?
C13 C14 C15 118.8(5) . . ?
C16 C15 C14 118.5(5) . . ?
N11 C16 C15 123.8(5) . . ?
N21 C22 C23 124.2(5) . . ?
C24 C23 C22 118.2(5) . . ?
C23 C24 C25 118.4(5) . . ?
C26 C25 C24 119.4(5) . . ?
N21 C26 C25 123.0(5) . . ?
N31 C32 C33 123.7(6) . . ?
C34 C33 C32 118.3(5) . . ?
C33 C34 C35 119.3(5) . . ?
C34 C35 C36 118.9(5) . . ?
N31 C36 C35 123.0(5) . . ?

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
Zn1 N2 C2 N3 132.6(5) . . . . ?
Zn1 N2 C2 N6 -45.3(6) . . . . ?
Zn1 N10 C3 N6 -5.1(7) . . . . ?
Zn1 N10 C3 N7 174.2(4) . . . . ?
Zn1 N11 C12 C13 -177.4(4) . . . . ?
Zn1 N11 C16 C15 178.6(4) . . . . ?
Zn1 N21 C22 C23 -172.0(5) . . . . ?
Zn1 N21 C26 C25 171.5(4) . . . . ?
Zn1 N31 C32 C33 179.5(4) . . . . ?
Zn1 N31 C36 C35 178.8(4) . . . . ?
N3 N4 N5 N6 0.4(6) . . . . ?
N4 N3 C2 N2 -177.0(6) . . . . ?
N4 N3 C2 N6 1.1(6) . . . . ?
N4 N5 N6 C2 0.3(6) . . . . ?
N4 N5 N6 C3 179.0(5) . . . . ?
N5 N6 C2 N2 177.5(5) . . . . ?
N5 N6 C2 N3 -0.9(6) . . . . ?
N5 N6 C3 N7 35.4(8) . . . . ?
N5 N6 C3 N10 -145.4(5) . . . . ?
N7 N8 N9 N10 1.4(6) . . . . ?
N8 N7 C3 N6 179.0(5) . . . . ?
N8 N7 C3 N10 -0.3(6) . . . . ?
N8 N9 N10 Zn1 -174.6(3) . . . . ?
N8 N9 N10 C3 -1.4(5) . . . . ?
N9 N10 C3 N6 -178.3(5) . . . . ?
N9 N10 C3 N7 1.0(6) . . . . ?
N11 C12 C13 C14 -2.3(8) . . . . ?
N21 C22 C23 C24 0.7(9) . . . . ?
N31 C32 C33 C34 3.0(8) . . . . ?
C1 N2 C2 N3 -11.3(9) . . . . ?
C1 N2 C2 N6 170.8(5) . . . . ?
C2 N3 N4 N5 -0.9(6) . . . . ?
C2 N6 C3 N7 -146.2(6) . . . . ?
C2 N6 C3 N10 33.0(8) . . . . ?
C3 N6 C2 N2 -1.1(8) . . . . ?
C3 N6 C2 N3 -179.5(5) . . . . ?
C3 N7 N8 N9 -0.7(6) . . . . ?
C12 N11 C16 C15 -0.7(8) . . . . ?
C12 C13 C14 C15 1.4(8) . . . . ?
C13 C14 C15 C16 -0.3(8) . . . . ?
C14 C15 C16 N11 -0.1(9) . . . . ?
C16 N11 C12 C13 1.8(7) . . . . ?
C22 N21 C26 C25 -2.4(8) . . . . ?
C22 C23 C24 C25 -3.1(9) . . . . ?
C23 C24 C25 C26 2.9(9) . . . . ?
C24 C25 C26 N21 -0.1(9) . . . . ?
C26 N21 C22 C23 2.1(8) . . . . ?
C32 N31 C36 C35 0.5(8) . . . . ?
C32 C33 C34 C35 -1.9(8) . . . . ?
C33 C34 C35 C36 0.2(8) . . . . ?
C34 C35 C36 N31 0.5(8) . . . . ?
C36 N31 C32 C33 -2.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Explosive
####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2024700'
loop_
_audit_author_name
_audit_author_address
'Michael Zdilla'
;Temple University
United States of America
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_audit_creation_date             2020-08-06
_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         '2(C18 H15 Fe N13), 2(C4 H8 O1), C2 H3 N'
_chemical_formula_sum            'C46 H49 Fe2 N27 O2'
_chemical_formula_weight         1123.82
_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'
Fe Fe 0.3463 0.8444 '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'

_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                   11.034(4)
_cell_length_b                   13.414(6)
_cell_length_c                   18.758(8)
_cell_angle_alpha                91.221(6)
_cell_angle_beta                 106.188(6)
_cell_angle_gamma                99.178(7)
_cell_volume                     2625.7(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1627
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.62
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0570 before and 0.0423 after correction. The Ratio of minimum to maximum transmission is 0.7606. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14524
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        24.709
_diffrn_reflns_theta_max         24.709
_diffrn_reflns_theta_min         1.133
_diffrn_ambient_temperature      100.04
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_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                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4540
_reflns_number_total             8515
_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 V8.40A (Bruker, 2016)'
_computing_data_collection       'COSMO (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         8515
_refine_ls_number_restraints     590
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.000
_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)+(0.1196P)²+0.6232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.2186
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2S-C10S = O2S-C7S = O1S-C3S = O1S-C6S
 1.45 with sigma of 0.01
 O2T-C10T = O2T-C7T = O1T-C3T = O1T-C6T
 1.45 with sigma of 0.01
 C9S-C10S = C9S-C8S = C8S-C7S = C4S-C3S = C5S-C4S = C6S-C5S
 1.54 with sigma of 0.01
 C9T-C10T = C9T-C8T = C8T-C7T = C4T-C3T = C5T-C4T = C6T-C5T
 1.54 with sigma of 0.01
 C7S-C10S
 2.29 with sigma of 0.02
 C7T-C10T
 2.29 with sigma of 0.02
 C6S-C3S
 2.29 with sigma of 0.02
 C6T-C3T
 2.29 with sigma of 0.02
 O2S-C8S
 2.44 with sigma of 0.02
 O2T-C8T
 2.44 with sigma of 0.02
 O2S-C9S
 2.44 with sigma of 0.02
 O2T-C9T
 2.44 with sigma of 0.02
 O1S-C5S
 2.44 with sigma of 0.02
 O1T-C5T
 2.44 with sigma of 0.02
 O1S-C4S
 2.44 with sigma of 0.02
 O1T-C4T
 2.44 with sigma of 0.02
 C10S-C8S
 2.52 with sigma of 0.02
 C10T-C8T
 2.52 with sigma of 0.02
 C9S-C7S
 2.52 with sigma of 0.02
 C9T-C7T
 2.52 with sigma of 0.02
 C3S-C5S
 2.52 with sigma of 0.02
 C3T-C5T
 2.52 with sigma of 0.02
 C6S-C4S
 2.52 with sigma of 0.02
 C6T-C4T
 2.52 with sigma of 0.02
3. Rigid bond restraints
 N51, N51A, C52, C52A, C53, C53A, C54, C54A, C55, C55A, C56, C56A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2S, C7S, C8S, C9S, C10S, O2T, C7T, C8T, C9T, C10T
 with sigma for 1-2 distances of 0.03 and sigma for 1-3 distances of 0.03
 O1S, C3S, C4S, C5S, C6S, O1T, C3T, C4T, C5T, C6T
 with sigma for 1-2 distances of 0.03 and sigma for 1-3 distances of 0.03
4. Uiso/Uaniso restraints and constraints
N51 \\sim N51A \\sim C52 \\sim C52A \\sim C53 \\sim C53A \\sim C54 \\sim C54A
\\sim C55 \\sim C55A \\sim C56 \\sim C56A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O2S \\sim C7S \\sim C8S \\sim C9S \\sim C10S \\sim O2T \\sim C7T \\sim C8T
\\sim C9T \\sim C10T: within 2A with sigma of 0.03 and sigma for terminal atoms
of 0.06
O1S \\sim C3S \\sim C4S \\sim C5S \\sim C6S \\sim O1T \\sim C3T \\sim C4T \\sim
C5T \\sim C6T: within 2A with sigma of 0.03 and sigma for terminal atoms of 0.06
5. Same fragment restrains
{N51, C52, C53, C54, C55, C56} sigma for 1-2: 0.02, 1-3: 0.04
as
{N51A, C52A, C53A, C54A, C55A, C56A}
6. Others
 Sof(N51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=
 Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(H56A)=1-FVAR(1)
 Sof(N51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=Sof(C55)=
 Sof(H55)=Sof(C56)=Sof(H56)=FVAR(1)
 Sof(O2T)=Sof(C7T)=Sof(H7TA)=Sof(H7TB)=Sof(C8T)=Sof(H8TA)=Sof(H8TB)=Sof(C9T)=
 Sof(H9TA)=Sof(H9TB)=Sof(C10T)=Sof(H10C)=Sof(H10D)=1-FVAR(2)
 Sof(O2S)=Sof(C7S)=Sof(H7SA)=Sof(H7SB)=Sof(C8S)=Sof(H8SA)=Sof(H8SB)=Sof(C9S)=
 Sof(H9SA)=Sof(H9SB)=Sof(C10S)=Sof(H10A)=Sof(H10B)=FVAR(2)
 Sof(O1T)=Sof(C3T)=Sof(H3TA)=Sof(H3TB)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=Sof(C5T)=
 Sof(H5TA)=Sof(H5TB)=Sof(C6T)=Sof(H6TA)=Sof(H6TB)=1-FVAR(3)
 Sof(O1S)=Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(C5S)=
 Sof(H5SA)=Sof(H5SB)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB), C6S(H6SA,H6SB), C3T(H3TA,
 H3TB), C4T(H4TA,H4TB), C5T(H5TA,H5TB), C6T(H6TA,H6TB), C7S(H7SA,H7SB),
 C8S(H8SA,H8SB), C9S(H9SA,H9SB), C10S(H10A,H10B), C7T(H7TA,H7TB), C8T(H8TA,
 H8TB), C9T(H9TA,H9TB), C10T(H10C,H10D)
7.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C52A(H52A), C53A(H53A), C54A(H54A), C55A(H55A), C56A(H56A), C52(H52),
 C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C63(H63), C64(H64), C65(H65),
  C66(H66), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76)
7.c Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Fe1 Fe 1.18292(9) 0.39878(6) 1.07373(4) 0.0332(3) Uani 1 1 d . . . . .
N1 N 1.0089(5) 0.5850(4) 0.9353(3) 0.0364(13) Uani 1 1 d . . . . .
N2 N 1.1725(5) 0.4774(3) 0.9700(2) 0.0305(12) Uani 1 1 d . . . . .
N3 N 1.1728(6) 0.4343(4) 0.8446(3) 0.0386(13) Uani 1 1 d . . . . .
N4 N 1.2553(6) 0.3873(4) 0.8187(3) 0.0440(14) Uani 1 1 d . . . . .
N5 N 1.3444(5) 0.3631(4) 0.8720(3) 0.0400(14) Uani 1 1 d . . . . .
N6 N 1.3226(5) 0.3948(3) 0.9353(2) 0.0300(12) Uani 1 1 d . . . . .
N7 N 1.5242(5) 0.3740(4) 1.0163(3) 0.0368(13) Uani 1 1 d . . . . .
N8 N 1.5668(6) 0.3703(4) 1.0915(3) 0.0415(14) Uani 1 1 d . . . . .
N9 N 1.4761(6) 0.3791(4) 1.1211(3) 0.0402(14) Uani 1 1 d . . . . .
N10 N 1.3693(5) 0.3886(4) 1.0668(2) 0.0338(13) Uani 1 1 d . . . . .
N11 N 1.2064(5) 0.3187(4) 1.1742(3) 0.0359(13) Uani 1 1 d . . . . .
N21 N 1.1086(5) 0.2564(4) 1.0022(3) 0.0346(13) Uani 1 1 d . . . . .
N31 N 1.2454(5) 0.5455(4) 1.1363(3) 0.0343(13) Uani 1 1 d . . . . .
C1 C 1.0859(6) 0.5333(4) 0.9481(3) 0.0302(14) Uani 1 1 d . . . . .
C2 C 1.2179(6) 0.4387(4) 0.9176(3) 0.0319(15) Uani 1 1 d . . . . .
C3 C 1.4060(6) 0.3860(4) 1.0058(3) 0.0286(14) Uani 1 1 d . . . . .
C12 C 1.3110(7) 0.3471(5) 1.2333(3) 0.0438(17) Uani 1 1 d . . . . .
H12 H 1.371390 0.405141 1.231094 0.053 Uiso 1 1 calc R . . . .
C13 C 1.3326(8) 0.2941(6) 1.2969(4) 0.053(2) Uani 1 1 d . . . . .
H13 H 1.407352 0.314161 1.337456 0.064 Uiso 1 1 calc R . . . .
C14 C 1.2422(8) 0.2111(5) 1.2998(4) 0.056(2) Uani 1 1 d . . . . .
H14 H 1.254063 0.173893 1.342970 0.067 Uiso 1 1 calc R . . . .
C15 C 1.1366(8) 0.1828(5) 1.2410(4) 0.054(2) Uani 1 1 d . . . . .
H15 H 1.074562 0.125397 1.242108 0.065 Uiso 1 1 calc R . . . .
C16 C 1.1216(8) 0.2393(5) 1.1795(4) 0.0471(18) Uani 1 1 d . . . . .
H16 H 1.046732 0.220310 1.138841 0.057 Uiso 1 1 calc R . . . .
C22 C 1.1731(7) 0.1782(5) 1.0133(4) 0.0441(17) Uani 1 1 d . . . . .
H22 H 1.244797 0.182518 1.056131 0.053 Uiso 1 1 calc R . . . .
C23 C 1.1410(7) 0.0939(5) 0.9668(4) 0.0513(19) Uani 1 1 d . . . . .
H23 H 1.189003 0.040371 0.977184 0.062 Uiso 1 1 calc R . . . .
C24 C 1.0391(9) 0.0862(6) 0.9046(5) 0.061(2) Uani 1 1 d . . . . .
H24 H 1.015104 0.027816 0.870896 0.073 Uiso 1 1 calc R . . . .
C25 C 0.9718(8) 0.1655(6) 0.8919(4) 0.061(2) Uani 1 1 d . . . . .
H25 H 0.900221 0.162867 0.849244 0.073 Uiso 1 1 calc R . . . .
C26 C 1.0098(7) 0.2476(5) 0.9416(4) 0.0462(18) Uani 1 1 d . . . . .
H26 H 0.962797 0.301730 0.932388 0.055 Uiso 1 1 calc R . . . .
C32 C 1.1966(7) 0.5723(5) 1.1892(3) 0.0421(17) Uani 1 1 d . . . . .
H32 H 1.134634 0.523939 1.201972 0.051 Uiso 1 1 calc R . . . .
C33 C 1.2301(8) 0.6649(6) 1.2261(4) 0.052(2) Uani 1 1 d . . . . .
H33 H 1.191872 0.680837 1.263510 0.063 Uiso 1 1 calc R . . . .
C34 C 1.3204(8) 0.7354(6) 1.2086(4) 0.0524(19) Uani 1 1 d . . . . .
H34 H 1.346190 0.800934 1.233688 0.063 Uiso 1 1 calc R . . . .
C35 C 1.3720(7) 0.7092(5) 1.1544(4) 0.0471(18) Uani 1 1 d . . . . .
H35 H 1.434359 0.756538 1.141052 0.057 Uiso 1 1 calc R . . . .
C36 C 1.3336(7) 0.6145(5) 1.1192(3) 0.0398(16) Uani 1 1 d . . . . .
H36 H 1.370405 0.596804 1.081572 0.048 Uiso 1 1 calc R . . . .
Fe2 Fe 0.16650(9) 0.87234(6) 0.55237(4) 0.0349(3) Uani 1 1 d . . . . .
N41 N 0.0217(5) 1.1036(4) 0.4536(3) 0.0356(13) Uani 1 1 d . . . . .
N42 N 0.1685(5) 0.9817(4) 0.4660(3) 0.0317(12) Uani 1 1 d . . . . .
N43 N 0.1613(6) 0.9714(4) 0.3359(3) 0.0409(14) Uani 1 1 d . . . . .
N44 N 0.2331(7) 0.9272(5) 0.3003(3) 0.0532(16) Uani 1 1 d . . . . .
N45 N 0.3209(6) 0.8884(4) 0.3461(3) 0.0492(15) Uani 1 1 d . . . . .
N46 N 0.3056(5) 0.9067(4) 0.4142(3) 0.0388(13) Uani 1 1 d . . . . .
N47 N 0.5054(6) 0.8698(5) 0.4860(3) 0.0564(17) Uani 1 1 d . . . . .
N48 N 0.5469(7) 0.8457(5) 0.5576(4) 0.0637(19) Uani 1 1 d . . . . .
N49 N 0.4578(6) 0.8431(5) 0.5898(3) 0.0515(16) Uani 1 1 d . . . . .
N50 N 0.3513(6) 0.8630(4) 0.5403(3) 0.0407(14) Uani 1 1 d . . . . .
N51 N 0.170(2) 0.764(2) 0.6352(11) 0.037(3) Uani 0.57(2) 1 d D U P A 1
N51A N 0.142(3) 0.757(3) 0.6319(15) 0.040(3) Uani 0.43(2) 1 d D U P A 2
C52A C 0.244(2) 0.741(2) 0.6860(13) 0.043(3) Uani 0.43(2) 1 d D U P A 2
H52A H 0.327287 0.770923 0.684509 0.052 Uiso 0.43(2) 1 calc R . P A 2
C53A C 0.232(2) 0.6808(17) 0.7445(11) 0.048(3) Uani 0.43(2) 1 d D U P A 2
H53A H 0.305377 0.668300 0.781527 0.057 Uiso 0.43(2) 1 calc R . P A 2
C54A C 0.114(3) 0.6414(16) 0.7470(10) 0.048(3) Uani 0.43(2) 1 d D U P A 2
H54A H 0.103015 0.602566 0.787270 0.058 Uiso 0.43(2) 1 calc R . P A 2
C55A C 0.009(2) 0.6568(17) 0.6917(11) 0.045(3) Uani 0.43(2) 1 d D U P A 2
H55A H -0.075203 0.628691 0.692533 0.055 Uiso 0.43(2) 1 calc R . P A 2
C56A C 0.029(2) 0.714(2) 0.6354(12) 0.042(3) Uani 0.43(2) 1 d D U P A 2
H56A H -0.043420 0.722876 0.596213 0.051 Uiso 0.43(2) 1 calc R . P A 2
N61 N 0.0846(6) 0.7527(4) 0.4632(3) 0.0395(14) Uani 1 1 d . . . . .
N71 N 0.2399(5) 0.9953(4) 0.6379(3) 0.0371(13) Uani 1 1 d . . . . .
C41 C 0.0905(6) 1.0479(5) 0.4559(3) 0.0347(15) Uani 1 1 d . . . . .
C42 C 0.2089(7) 0.9573(5) 0.4072(3) 0.0371(16) Uani 1 1 d . . . . .
C43 C 0.3878(7) 0.8794(5) 0.4798(3) 0.0401(16) Uani 1 1 d . . . . .
C52 C 0.279(2) 0.7403(15) 0.6768(9) 0.042(3) Uani 0.57(2) 1 d D U P A 1
H52 H 0.356848 0.766661 0.665813 0.050 Uiso 0.57(2) 1 calc R . P A 1
C53 C 0.284(2) 0.6780(12) 0.7358(8) 0.049(3) Uani 0.57(2) 1 d D U P A 1
H53 H 0.363765 0.663384 0.765387 0.059 Uiso 0.57(2) 1 calc R . P A 1
C54 C 0.173(2) 0.6389(12) 0.7499(8) 0.047(3) Uani 0.57(2) 1 d D U P A 1
H54 H 0.172842 0.597053 0.790155 0.057 Uiso 0.57(2) 1 calc R . P A 1
C55 C 0.061(2) 0.6606(13) 0.7057(9) 0.046(3) Uani 0.57(2) 1 d D U P A 1
H55 H -0.018296 0.632339 0.713461 0.055 Uiso 0.57(2) 1 calc R . P A 1
C56 C 0.065(2) 0.7238(15) 0.6496(9) 0.042(3) Uani 0.57(2) 1 d D U P A 1
H56 H -0.013440 0.739009 0.619534 0.051 Uiso 0.57(2) 1 calc R . P A 1
C62 C 0.1362(8) 0.6685(5) 0.4636(4) 0.050(2) Uani 1 1 d . . . . .
H62 H 0.204687 0.658929 0.505144 0.060 Uiso 1 1 calc R . . . .
C63 C 0.0924(8) 0.5964(5) 0.4057(4) 0.060(2) Uani 1 1 d . . . . .
H63 H 0.128877 0.536572 0.407779 0.072 Uiso 1 1 calc R . . . .
C64 C -0.0040(9) 0.6103(6) 0.3446(4) 0.064(2) Uani 1 1 d . . . . .
H64 H -0.033397 0.561448 0.303456 0.077 Uiso 1 1 calc R . . . .
C65 C -0.0568(8) 0.6950(5) 0.3439(4) 0.053(2) Uani 1 1 d . . . . .
H65 H -0.124459 0.706253 0.302396 0.064 Uiso 1 1 calc R . . . .
C66 C -0.0110(7) 0.7634(5) 0.4037(3) 0.0437(17) Uani 1 1 d . . . . .
H66 H -0.049257 0.822160 0.403014 0.052 Uiso 1 1 calc R . . . .
C72 C 0.3289(7) 1.0725(5) 0.6329(4) 0.0465(18) Uani 1 1 d . . . . .
H72 H 0.366966 1.069430 0.593504 0.056 Uiso 1 1 calc R . . . .
C73 C 0.3672(8) 1.1547(6) 0.6814(4) 0.061(2) Uani 1 1 d . . . . .
H73 H 0.431204 1.207908 0.675837 0.073 Uiso 1 1 calc R . . . .
C74 C 0.3143(9) 1.1617(7) 0.7383(4) 0.066(2) Uani 1 1 d . . . . .
H74 H 0.340741 1.219218 0.772889 0.079 Uiso 1 1 calc R . . . .
C75 C 0.2223(9) 1.0839(6) 0.7447(4) 0.060(2) Uani 1 1 d . . . . .
H75 H 0.182387 1.086271 0.783333 0.072 Uiso 1 1 calc R . . . .
C76 C 0.1900(8) 1.0038(5) 0.6945(4) 0.0493(19) Uani 1 1 d . . . . .
H76 H 0.127204 0.949435 0.699825 0.059 Uiso 1 1 calc R . . . .
O1S O 0.6467(9) 1.0073(6) 0.9140(4) 0.092(3) Uani 0.793(7) 1 d D U P B 1
C3S C 0.6705(12) 0.9942(10) 0.8440(6) 0.106(4) Uani 0.793(7) 1 d D U P B 1
H3SA H 0.743493 0.957549 0.850070 0.128 Uiso 0.793(7) 1 calc R . P B 1
H3SB H 0.694512 1.061373 0.826173 0.128 Uiso 0.793(7) 1 calc R . P B 1
C4S C 0.5526(13) 0.9347(13) 0.7857(6) 0.110(4) Uani 0.793(7) 1 d D U P B 1
H4SA H 0.511621 0.979583 0.748644 0.132 Uiso 0.793(7) 1 calc R . P B 1
H4SB H 0.575980 0.879055 0.759639 0.132 Uiso 0.793(7) 1 calc R . P B 1
C5S C 0.4647(14) 0.8936(13) 0.8322(7) 0.141(5) Uani 0.793(7) 1 d D U P B 1
H5SA H 0.465322 0.820514 0.838420 0.169 Uiso 0.793(7) 1 calc R . P B 1
H5SB H 0.375638 0.903141 0.808282 0.169 Uiso 0.793(7) 1 calc R . P B 1
C6S C 0.5201(13) 0.9559(14) 0.9091(7) 0.144(6) Uani 0.793(7) 1 d D U P B 1
H6SA H 0.464833 1.005608 0.913469 0.172 Uiso 0.793(7) 1 calc R . P B 1
H6SB H 0.523009 0.910075 0.949960 0.172 Uiso 0.793(7) 1 calc R . P B 1
O1T O 0.584(3) 0.972(2) 0.8498(17) 0.096(6) Uani 0.207(7) 1 d D U P B 2
C3T C 0.624(5) 0.876(3) 0.869(2) 0.134(8) Uani 0.207(7) 1 d D U P B 2
H3TA H 0.590836 0.849660 0.910276 0.160 Uiso 0.207(7) 1 calc R . P B 2
H3TB H 0.718747 0.884679 0.886052 0.160 Uiso 0.207(7) 1 calc R . P B 2
C4T C 0.571(6) 0.799(3) 0.800(3) 0.148(11) Uani 0.207(7) 1 d D U P B 2
H4TA H 0.537612 0.731852 0.814032 0.178 Uiso 0.207(7) 1 calc R . P B 2
H4TB H 0.638967 0.792071 0.775904 0.178 Uiso 0.207(7) 1 calc R . P B 2
C5T C 0.462(5) 0.846(4) 0.748(2) 0.149(10) Uani 0.207(7) 1 d D U P B 2
H5TA H 0.471276 0.848347 0.696716 0.179 Uiso 0.207(7) 1 calc R . P B 2
H5TB H 0.377090 0.806984 0.745535 0.179 Uiso 0.207(7) 1 calc R . P B 2
C6T C 0.478(5) 0.955(3) 0.783(3) 0.124(10) Uani 0.207(7) 1 d D U P B 2
H6TA H 0.493274 1.004727 0.747133 0.149 Uiso 0.207(7) 1 calc R . P B 2
H6TB H 0.398764 0.963706 0.795283 0.149 Uiso 0.207(7) 1 calc R . P B 2
O2S O 0.296(5) 0.487(5) 0.591(3) 0.187(9) Uani 0.199(11) 1 d D U P C 1
C7S C 0.392(8) 0.516(6) 0.552(3) 0.185(9) Uani 0.199(11) 1 d D U P C 1
H7SA H 0.418052 0.590057 0.555766 0.222 Uiso 0.199(11) 1 calc R . P C 1
H7SB H 0.356201 0.492667 0.498252 0.222 Uiso 0.199(11) 1 calc R . P C 1
C8S C 0.509(6) 0.465(6) 0.588(4) 0.170(10) Uani 0.199(11) 1 d D U P C 1
H8SA H 0.589770 0.513269 0.596336 0.204 Uiso 0.199(11) 1 calc R . P C 1
H8SB H 0.511408 0.406068 0.555254 0.204 Uiso 0.199(11) 1 calc R . P C 1
C9S C 0.488(6) 0.429(6) 0.663(3) 0.165(10) Uani 0.199(11) 1 d D U P C 1
H9SA H 0.471066 0.354515 0.662062 0.198 Uiso 0.199(11) 1 calc R . P C 1
H9SB H 0.563867 0.456065 0.704991 0.198 Uiso 0.199(11) 1 calc R . P C 1
C10S C 0.369(6) 0.475(5) 0.667(3) 0.163(10) Uani 0.199(11) 1 d D U P C 1
H10A H 0.316073 0.429142 0.691596 0.195 Uiso 0.199(11) 1 calc R . P C 1
H10B H 0.396330 0.541338 0.695979 0.195 Uiso 0.199(11) 1 calc R . P C 1
O2T O 0.2686(15) 0.4360(13) 0.5171(8) 0.201(6) Uani 0.801(11) 1 d D U P C 2
C7T C 0.3408(19) 0.3585(13) 0.5122(8) 0.163(7) Uani 0.801(11) 1 d D U P C 2
H7TA H 0.356630 0.355966 0.462836 0.196 Uiso 0.801(11) 1 calc R . P C 2
H7TB H 0.292700 0.291938 0.518428 0.196 Uiso 0.801(11) 1 calc R . P C 2
C8T C 0.4677(16) 0.3816(15) 0.5733(10) 0.165(6) Uani 0.801(11) 1 d D U P C 2
H8TA H 0.533594 0.425762 0.556342 0.198 Uiso 0.801(11) 1 calc R . P C 2
H8TB H 0.499664 0.318722 0.590191 0.198 Uiso 0.801(11) 1 calc R . P C 2
C9T C 0.431(2) 0.4374(17) 0.6362(8) 0.187(7) Uani 0.801(11) 1 d D U P C 2
H9TA H 0.403421 0.389163 0.670254 0.224 Uiso 0.801(11) 1 calc R . P C 2
H9TB H 0.502676 0.489301 0.665246 0.224 Uiso 0.801(11) 1 calc R . P C 2
C10T C 0.318(2) 0.486(2) 0.5910(11) 0.189(7) Uani 0.801(11) 1 d D U P C 2
H10C H 0.249088 0.479493 0.616087 0.227 Uiso 0.801(11) 1 calc R . P C 2
H10D H 0.347231 0.559288 0.587754 0.227 Uiso 0.801(11) 1 calc R . P C 2
N1S N 0.1719(8) 0.8963(5) 0.8569(4) 0.080(2) Uani 1 1 d . . . . .
C1S C 0.2190(10) 0.8521(6) 0.9039(5) 0.069(2) Uani 1 1 d . . . . .
C2S C 0.2702(10) 0.7946(7) 0.9662(5) 0.088(3) Uani 1 1 d . . . . .
H2SA H 0.200381 0.761932 0.985052 0.132 Uiso 1 1 calc GR . . . .
H2SB H 0.332808 0.840022 1.005812 0.132 Uiso 1 1 calc GR . . . .
H2SC H 0.312105 0.742752 0.950081 0.132 Uiso 1 1 calc GR . . . .


_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
Fe1 N1 2.122(6) 2_767 ?
Fe1 N2 2.217(4) . ?
Fe1 N10 2.123(6) . ?
Fe1 N11 2.163(4) . ?
Fe1 N21 2.212(5) . ?
Fe1 N31 2.178(5) . ?
N1 C1 1.158(8) . ?
N2 C1 1.291(8) . ?
N2 C2 1.350(7) . ?
N3 N4 1.372(7) . ?
N3 C2 1.317(7) . ?
N4 N5 1.280(7) . ?
N5 N6 1.349(7) . ?
N6 C2 1.342(8) . ?
N6 C3 1.405(7) . ?
N7 N8 1.362(6) . ?
N7 C3 1.300(8) . ?
N8 N9 1.291(7) . ?
N9 N10 1.352(7) . ?
N10 C3 1.317(7) . ?
N11 C12 1.355(9) . ?
N11 C16 1.326(9) . ?
N21 C22 1.348(8) . ?
N21 C26 1.326(8) . ?
N31 C32 1.322(8) . ?
N31 C36 1.343(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.357(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(8) . ?
C16 H16 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.351(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.365(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.359(10) . ?
C26 H26 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.354(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.361(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.366(9) . ?
C36 H36 0.9500 . ?
Fe2 N41 2.125(6) 2_576 ?
Fe2 N42 2.211(5) . ?
Fe2 N50 2.137(6) . ?
Fe2 N51 2.146(16) . ?
Fe2 N51A 2.21(2) . ?
Fe2 N61 2.185(5) . ?
Fe2 N71 2.164(5) . ?
N41 C41 1.140(8) . ?
N42 C41 1.313(8) . ?
N42 C42 1.352(8) . ?
N43 N44 1.361(8) . ?
N43 C42 1.322(7) . ?
N44 N45 1.290(8) . ?
N45 N46 1.357(7) . ?
N46 C42 1.331(8) . ?
N46 C43 1.405(8) . ?
N47 N48 1.357(8) . ?
N47 C43 1.298(9) . ?
N48 N49 1.284(9) . ?
N49 N50 1.347(7) . ?
N50 C43 1.316(8) . ?
N51 C52 1.332(13) . ?
N51 C56 1.297(13) . ?
N51A C52A 1.342(15) . ?
N51A C56A 1.302(15) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.399(15) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.338(19) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.370(18) . ?
C55A H55A 0.9500 . ?
C55A C56A 1.366(14) . ?
C56A H56A 0.9500 . ?
N61 C62 1.342(8) . ?
N61 C66 1.333(8) . ?
N71 C72 1.333(9) . ?
N71 C76 1.337(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.396(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.357(17) . ?
C54 H54 0.9500 . ?
C54 C55 1.358(16) . ?
C55 H55 0.9500 . ?
C55 C56 1.371(13) . ?
C56 H56 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.365(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.368(10) . ?
C64 H64 0.9500 . ?
C64 C65 1.355(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.359(9) . ?
C66 H66 0.9500 . ?
C72 H72 0.9500 . ?
C72 C73 1.348(10) . ?
C73 H73 0.9500 . ?
C73 C74 1.360(11) . ?
C74 H74 0.9500 . ?
C74 C75 1.366(12) . ?
C75 H75 0.9500 . ?
C75 C76 1.347(10) . ?
C76 H76 0.9500 . ?
O1S C3S 1.422(8) . ?
O1S C6S 1.432(9) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.537(9) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.526(9) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.563(9) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
O1T C3T 1.451(10) . ?
O1T C6T 1.440(10) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T C4T 1.550(10) . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
C4T C5T 1.559(10) . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
C5T C6T 1.548(10) . ?
C6T H6TA 0.9900 . ?
C6T H6TB 0.9900 . ?
O2S C7S 1.454(10) . ?
O2S C10S 1.456(10) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.550(10) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S C9S 1.558(10) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S C10S 1.558(10) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
O2T C7T 1.422(9) . ?
O2T C10T 1.449(10) . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C7T C8T 1.524(10) . ?
C8T H8TA 0.9900 . ?
C8T H8TB 0.9900 . ?
C8T C9T 1.564(9) . ?
C9T H9TA 0.9900 . ?
C9T H9TB 0.9900 . ?
C9T C10T 1.549(10) . ?
C10T H10C 0.9900 . ?
C10T H10D 0.9900 . ?
N1S C1S 1.125(10) . ?
C1S C2S 1.446(12) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?

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
N1 Fe1 N2 89.74(18) 2_767 . ?
N1 Fe1 N10 171.78(17) 2_767 . ?
N1 Fe1 N11 94.52(19) 2_767 . ?
N1 Fe1 N21 88.8(2) 2_767 . ?
N1 Fe1 N31 88.3(2) 2_767 . ?
N10 Fe1 N2 82.25(18) . . ?
N10 Fe1 N11 93.46(19) . . ?
N10 Fe1 N21 88.9(2) . . ?
N10 Fe1 N31 93.4(2) . . ?
N11 Fe1 N2 175.6(2) . . ?
N11 Fe1 N21 92.12(19) . . ?
N11 Fe1 N31 92.27(19) . . ?
N21 Fe1 N2 87.02(18) . . ?
N31 Fe1 N2 88.79(18) . . ?
N31 Fe1 N21 174.91(18) . . ?
C1 N1 Fe1 147.7(5) . 2_767 ?
C1 N2 Fe1 118.9(4) . . ?
C1 N2 C2 117.2(5) . . ?
C2 N2 Fe1 119.1(3) . . ?
C2 N3 N4 105.1(5) . . ?
N5 N4 N3 111.7(5) . . ?
N4 N5 N6 106.0(5) . . ?
N5 N6 C3 122.1(5) . . ?
C2 N6 N5 108.8(4) . . ?
C2 N6 C3 129.0(5) . . ?
C3 N7 N8 102.7(5) . . ?
N9 N8 N7 110.2(5) . . ?
N8 N9 N10 109.1(5) . . ?
N9 N10 Fe1 129.8(4) . . ?
C3 N10 Fe1 126.8(4) . . ?
C3 N10 N9 103.4(5) . . ?
C12 N11 Fe1 120.4(4) . . ?
C16 N11 Fe1 121.6(4) . . ?
C16 N11 C12 118.0(5) . . ?
C22 N21 Fe1 120.5(4) . . ?
C26 N21 Fe1 122.6(4) . . ?
C26 N21 C22 116.3(6) . . ?
C32 N31 Fe1 122.9(5) . . ?
C32 N31 C36 117.5(6) . . ?
C36 N31 Fe1 119.5(4) . . ?
N1 C1 N2 173.6(6) . . ?
N3 C2 N2 129.4(6) . . ?
N3 C2 N6 108.5(5) . . ?
N6 C2 N2 122.1(5) . . ?
N7 C3 N6 123.3(5) . . ?
N7 C3 N10 114.7(5) . . ?
N10 C3 N6 122.0(6) . . ?
N11 C12 H12 119.0 . . ?
N11 C12 C13 121.9(7) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.2(7) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(7) . . ?
C16 C15 H15 120.8 . . ?
N11 C16 C15 123.3(7) . . ?
N11 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
N21 C22 H22 118.3 . . ?
N21 C22 C23 123.4(7) . . ?
C23 C22 H22 118.3 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(7) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.3(7) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.7(7) . . ?
C26 C25 H25 120.6 . . ?
N21 C26 C25 123.9(7) . . ?
N21 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
N31 C32 H32 118.2 . . ?
N31 C32 C33 123.6(7) . . ?
C33 C32 H32 118.2 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.8(7) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 120.8 . . ?
C35 C34 C33 118.4(7) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(7) . . ?
C36 C35 H35 120.2 . . ?
N31 C36 C35 121.9(6) . . ?
N31 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
N41 Fe2 N42 87.91(18) 2_576 . ?
N41 Fe2 N50 169.44(18) 2_576 . ?
N41 Fe2 N51 94.0(7) 2_576 . ?
N41 Fe2 N51A 87.0(8) 2_576 . ?
N41 Fe2 N61 89.1(2) 2_576 . ?
N41 Fe2 N71 88.5(2) 2_576 . ?
N50 Fe2 N42 81.75(19) . . ?
N50 Fe2 N51 96.3(7) . . ?
N50 Fe2 N51A 103.1(8) . . ?
N50 Fe2 N61 88.5(2) . . ?
N50 Fe2 N71 93.6(2) . . ?
N51 Fe2 N42 177.9(8) . . ?
N51 Fe2 N61 91.2(7) . . ?
N51 Fe2 N71 90.8(8) . . ?
N51A Fe2 N42 173.6(7) . . ?
N61 Fe2 N42 88.17(18) . . ?
N61 Fe2 N51A 87.8(10) . . ?
N71 Fe2 N42 89.95(19) . . ?
N71 Fe2 N51A 93.9(10) . . ?
N71 Fe2 N61 176.99(19) . . ?
C41 N41 Fe2 148.4(5) . 2_576 ?
C41 N42 Fe2 119.6(4) . . ?
C41 N42 C42 116.7(5) . . ?
C42 N42 Fe2 118.9(4) . . ?
C42 N43 N44 105.2(5) . . ?
N45 N44 N43 111.9(5) . . ?
N44 N45 N46 105.2(5) . . ?
N45 N46 C43 122.4(6) . . ?
C42 N46 N45 109.2(5) . . ?
C42 N46 C43 128.3(5) . . ?
C43 N47 N48 102.2(6) . . ?
N49 N48 N47 110.8(6) . . ?
N48 N49 N50 108.9(6) . . ?
N49 N50 Fe2 130.7(4) . . ?
C43 N50 Fe2 126.0(4) . . ?
C43 N50 N49 103.3(6) . . ?
C52 N51 Fe2 121.8(11) . . ?
C56 N51 Fe2 120.7(11) . . ?
C56 N51 C52 117.4(11) . . ?
C52A N51A Fe2 119.4(14) . . ?
C56A N51A Fe2 122.3(14) . . ?
C56A N51A C52A 117.5(14) . . ?
N51A C52A H52A 119.1 . . ?
N51A C52A C53A 121.8(16) . . ?
C53A C52A H52A 119.1 . . ?
C52A C53A H53A 120.8 . . ?
C54A C53A C52A 118.3(15) . . ?
C54A C53A H53A 120.8 . . ?
C53A C54A H54A 119.9 . . ?
C53A C54A C55A 120.1(14) . . ?
C55A C54A H54A 119.9 . . ?
C54A C55A H55A 121.0 . . ?
C56A C55A C54A 117.9(15) . . ?
C56A C55A H55A 121.0 . . ?
N51A C56A C55A 124.2(15) . . ?
N51A C56A H56A 117.9 . . ?
C55A C56A H56A 117.9 . . ?
C62 N61 Fe2 120.6(5) . . ?
C66 N61 Fe2 121.8(4) . . ?
C66 N61 C62 117.4(6) . . ?
C72 N71 Fe2 121.6(4) . . ?
C72 N71 C76 115.8(6) . . ?
C76 N71 Fe2 122.2(5) . . ?
N41 C41 N42 173.7(6) . . ?
N43 C42 N42 129.5(6) . . ?
N43 C42 N46 108.5(6) . . ?
N46 C42 N42 121.9(5) . . ?
N47 C43 N46 123.0(6) . . ?
N47 C43 N50 114.8(6) . . ?
N50 C43 N46 122.2(6) . . ?
N51 C52 H52 118.8 . . ?
N51 C52 C53 122.4(13) . . ?
C53 C52 H52 118.8 . . ?
C52 C53 H53 120.8 . . ?
C54 C53 C52 118.3(12) . . ?
C54 C53 H53 120.8 . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 119.0(11) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 120.5 . . ?
C54 C55 C56 118.9(13) . . ?
C56 C55 H55 120.5 . . ?
N51 C56 C55 123.9(13) . . ?
N51 C56 H56 118.0 . . ?
C55 C56 H56 118.0 . . ?
N61 C62 H62 119.2 . . ?
N61 C62 C63 121.5(7) . . ?
C63 C62 H62 119.2 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 119.9(7) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.5 . . ?
C65 C64 C63 118.9(7) . . ?
C65 C64 H64 120.5 . . ?
C64 C65 H65 120.7 . . ?
C64 C65 C66 118.6(7) . . ?
C66 C65 H65 120.7 . . ?
N61 C66 C65 123.6(6) . . ?
N61 C66 H66 118.2 . . ?
C65 C66 H66 118.2 . . ?
N71 C72 H72 118.6 . . ?
N71 C72 C73 122.9(7) . . ?
C73 C72 H72 118.6 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.1(8) . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.8 . . ?
C73 C74 C75 118.4(8) . . ?
C75 C74 H74 120.8 . . ?
C74 C75 H75 121.0 . . ?
C76 C75 C74 118.0(8) . . ?
C76 C75 H75 121.0 . . ?
N71 C76 C75 124.8(8) . . ?
N71 C76 H76 117.6 . . ?
C75 C76 H76 117.6 . . ?
C3S O1S C6S 108.8(7) . . ?
O1S C3S H3SA 109.3 . . ?
O1S C3S H3SB 109.3 . . ?
O1S C3S C4S 111.7(8) . . ?
H3SA C3S H3SB 107.9 . . ?
C4S C3S H3SA 109.3 . . ?
C4S C3S H3SB 109.3 . . ?
C3S C4S H4SA 111.1 . . ?
C3S C4S H4SB 111.1 . . ?
H4SA C4S H4SB 109.1 . . ?
C5S C4S C3S 103.2(7) . . ?
C5S C4S H4SA 111.1 . . ?
C5S C4S H4SB 111.1 . . ?
C4S C5S H5SA 110.7 . . ?
C4S C5S H5SB 110.7 . . ?
C4S C5S C6S 105.2(8) . . ?
H5SA C5S H5SB 108.8 . . ?
C6S C5S H5SA 110.7 . . ?
C6S C5S H5SB 110.7 . . ?
O1S C6S C5S 108.6(7) . . ?
O1S C6S H6SA 110.0 . . ?
O1S C6S H6SB 110.0 . . ?
C5S C6S H6SA 110.0 . . ?
C5S C6S H6SB 110.0 . . ?
H6SA C6S H6SB 108.4 . . ?
C6T O1T C3T 108.2(11) . . ?
O1T C3T H3TA 109.8 . . ?
O1T C3T H3TB 109.8 . . ?
O1T C3T C4T 109.3(12) . . ?
H3TA C3T H3TB 108.3 . . ?
C4T C3T H3TA 109.8 . . ?
C4T C3T H3TB 109.8 . . ?
C3T C4T H4TA 110.9 . . ?
C3T C4T H4TB 110.9 . . ?
C3T C4T C5T 104.0(10) . . ?
H4TA C4T H4TB 109.0 . . ?
C5T C4T H4TA 110.9 . . ?
C5T C4T H4TB 110.9 . . ?
C4T C5T H5TA 110.8 . . ?
C4T C5T H5TB 110.8 . . ?
H5TA C5T H5TB 108.9 . . ?
C6T C5T C4T 104.6(9) . . ?
C6T C5T H5TA 110.8 . . ?
C6T C5T H5TB 110.8 . . ?
O1T C6T C5T 110.5(10) . . ?
O1T C6T H6TA 109.6 . . ?
O1T C6T H6TB 109.6 . . ?
C5T C6T H6TA 109.6 . . ?
C5T C6T H6TB 109.6 . . ?
H6TA C6T H6TB 108.1 . . ?
C7S O2S C10S 105.4(14) . . ?
O2S C7S H7SA 110.2 . . ?
O2S C7S H7SB 110.2 . . ?
O2S C7S C8S 107.7(13) . . ?
H7SA C7S H7SB 108.5 . . ?
C8S C7S H7SA 110.2 . . ?
C8S C7S H7SB 110.2 . . ?
C7S C8S H8SA 110.8 . . ?
C7S C8S H8SB 110.8 . . ?
C7S C8S C9S 104.8(9) . . ?
H8SA C8S H8SB 108.9 . . ?
C9S C8S H8SA 110.8 . . ?
C9S C8S H8SB 110.8 . . ?
C8S C9S H9SA 111.1 . . ?
C8S C9S H9SB 111.1 . . ?
H9SA C9S H9SB 109.1 . . ?
C10S C9S C8S 103.2(11) . . ?
C10S C9S H9SA 111.1 . . ?
C10S C9S H9SB 111.1 . . ?
O2S C10S C9S 106.8(14) . . ?
O2S C10S H10A 110.4 . . ?
O2S C10S H10B 110.4 . . ?
C9S C10S H10A 110.4 . . ?
C9S C10S H10B 110.4 . . ?
H10A C10S H10B 108.6 . . ?
C7T O2T C10T 108.6(9) . . ?
O2T C7T H7TA 110.0 . . ?
O2T C7T H7TB 110.0 . . ?
O2T C7T C8T 108.5(9) . . ?
H7TA C7T H7TB 108.4 . . ?
C8T C7T H7TA 110.0 . . ?
C8T C7T H7TB 110.0 . . ?
C7T C8T H8TA 111.3 . . ?
C7T C8T H8TB 111.3 . . ?
C7T C8T C9T 102.3(9) . . ?
H8TA C8T H8TB 109.2 . . ?
C9T C8T H8TA 111.3 . . ?
C9T C8T H8TB 111.3 . . ?
C8T C9T H9TA 111.4 . . ?
C8T C9T H9TB 111.4 . . ?
H9TA C9T H9TB 109.2 . . ?
C10T C9T C8T 102.0(8) . . ?
C10T C9T H9TA 111.4 . . ?
C10T C9T H9TB 111.4 . . ?
O2T C10T C9T 108.9(9) . . ?
O2T C10T H10C 109.9 . . ?
O2T C10T H10D 109.9 . . ?
C9T C10T H10C 109.9 . . ?
C9T C10T H10D 109.9 . . ?
H10C C10T H10D 108.3 . . ?
N1S C1S C2S 175.3(11) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

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
Fe1 N2 C2 N3 142.1(5) . . . . ?
Fe1 N2 C2 N6 -36.7(8) . . . . ?
Fe1 N10 C3 N6 3.1(8) . . . . ?
Fe1 N10 C3 N7 -176.4(4) . . . . ?
Fe1 N11 C12 C13 -176.3(5) . . . . ?
Fe1 N11 C16 C15 176.3(5) . . . . ?
Fe1 N21 C22 C23 -172.2(5) . . . . ?
Fe1 N21 C26 C25 171.7(6) . . . . ?
Fe1 N31 C32 C33 -176.8(5) . . . . ?
Fe1 N31 C36 C35 177.0(5) . . . . ?
N3 N4 N5 N6 -0.4(7) . . . . ?
N4 N3 C2 N2 -179.8(6) . . . . ?
N4 N3 C2 N6 -0.9(7) . . . . ?
N4 N5 N6 C2 -0.1(7) . . . . ?
N4 N5 N6 C3 -176.4(5) . . . . ?
N5 N6 C2 N2 179.7(5) . . . . ?
N5 N6 C2 N3 0.6(7) . . . . ?
N5 N6 C3 N7 19.6(9) . . . . ?
N5 N6 C3 N10 -159.9(5) . . . . ?
N7 N8 N9 N10 0.2(7) . . . . ?
N8 N7 C3 N6 179.4(5) . . . . ?
N8 N7 C3 N10 -1.0(7) . . . . ?
N8 N9 N10 Fe1 176.7(4) . . . . ?
N8 N9 N10 C3 -0.8(6) . . . . ?
N9 N10 C3 N6 -179.3(5) . . . . ?
N9 N10 C3 N7 1.2(7) . . . . ?
N11 C12 C13 C14 -1.4(11) . . . . ?
N21 C22 C23 C24 0.6(11) . . . . ?
N31 C32 C33 C34 -0.5(11) . . . . ?
C1 N2 C2 N3 -13.0(10) . . . . ?
C1 N2 C2 N6 168.2(6) . . . . ?
C2 N3 N4 N5 0.8(7) . . . . ?
C2 N6 C3 N7 -155.9(6) . . . . ?
C2 N6 C3 N10 24.6(9) . . . . ?
C3 N6 C2 N2 -4.3(10) . . . . ?
C3 N6 C2 N3 176.6(5) . . . . ?
C3 N7 N8 N9 0.4(6) . . . . ?
C12 N11 C16 C15 -2.0(10) . . . . ?
C12 C13 C14 C15 0.8(12) . . . . ?
C13 C14 C15 C16 -0.8(12) . . . . ?
C14 C15 C16 N11 1.5(12) . . . . ?
C16 N11 C12 C13 2.0(10) . . . . ?
C22 N21 C26 C25 0.2(10) . . . . ?
C22 C23 C24 C25 -0.4(12) . . . . ?
C23 C24 C25 C26 0.1(13) . . . . ?
C24 C25 C26 N21 0.0(12) . . . . ?
C26 N21 C22 C23 -0.5(10) . . . . ?
C32 N31 C36 C35 -0.3(9) . . . . ?
C32 C33 C34 C35 0.3(11) . . . . ?
C33 C34 C35 C36 -0.2(11) . . . . ?
C34 C35 C36 N31 0.2(10) . . . . ?
C36 N31 C32 C33 0.5(9) . . . . ?
Fe2 N42 C42 N43 138.3(6) . . . . ?
Fe2 N42 C42 N46 -37.6(8) . . . . ?
Fe2 N50 C43 N46 0.4(9) . . . . ?
Fe2 N50 C43 N47 179.5(4) . . . . ?
Fe2 N51 C52 C53 173.4(15) . . . . ?
Fe2 N51 C56 C55 -174.6(17) . . . . ?
Fe2 N51A C52A C53A 170(2) . . . . ?
Fe2 N51A C56A C55A -168(2) . . . . ?
Fe2 N61 C62 C63 -175.0(6) . . . . ?
Fe2 N61 C66 C65 173.7(5) . . . . ?
Fe2 N71 C72 C73 173.3(5) . . . . ?
Fe2 N71 C76 C75 -172.5(6) . . . . ?
N43 N44 N45 N46 0.6(8) . . . . ?
N44 N43 C42 N42 -176.3(7) . . . . ?
N44 N43 C42 N46 0.1(7) . . . . ?
N44 N45 N46 C42 -0.6(7) . . . . ?
N44 N45 N46 C43 -177.2(6) . . . . ?
N45 N46 C42 N42 177.0(6) . . . . ?
N45 N46 C42 N43 0.3(7) . . . . ?
N45 N46 C43 N47 25.7(10) . . . . ?
N45 N46 C43 N50 -155.2(6) . . . . ?
N47 N48 N49 N50 1.5(8) . . . . ?
N48 N47 C43 N46 178.6(6) . . . . ?
N48 N47 C43 N50 -0.5(8) . . . . ?
N48 N49 N50 Fe2 -179.7(5) . . . . ?
N48 N49 N50 C43 -1.7(7) . . . . ?
N49 N50 C43 N46 -177.8(6) . . . . ?
N49 N50 C43 N47 1.4(8) . . . . ?
N51 C52 C53 C54 1(3) . . . . ?
N51A C52A C53A C54A -2(4) . . . . ?
C52A N51A C56A C55A 2(4) . . . . ?
C52A C53A C54A C55A 2(3) . . . . ?
C53A C54A C55A C56A -1(3) . . . . ?
C54A C55A C56A N51A -2(4) . . . . ?
C56A N51A C52A C53A 0(4) . . . . ?
N61 C62 C63 C64 1.7(13) . . . . ?
N71 C72 C73 C74 -0.2(12) . . . . ?
C41 N42 C42 N43 -17.1(10) . . . . ?
C41 N42 C42 N46 167.0(6) . . . . ?
C42 N43 N44 N45 -0.5(8) . . . . ?
C42 N46 C43 N47 -150.2(7) . . . . ?
C42 N46 C43 N50 28.9(10) . . . . ?
C43 N46 C42 N42 -6.7(11) . . . . ?
C43 N46 C42 N43 176.7(6) . . . . ?
C43 N47 N48 N49 -0.6(8) . . . . ?
C52 N51 C56 C55 2(3) . . . . ?
C52 C53 C54 C55 1(2) . . . . ?
C53 C54 C55 C56 -2(2) . . . . ?
C54 C55 C56 N51 1(3) . . . . ?
C56 N51 C52 C53 -3(3) . . . . ?
C62 N61 C66 C65 -1.0(11) . . . . ?
C62 C63 C64 C65 -1.8(14) . . . . ?
C63 C64 C65 C66 0.6(13) . . . . ?
C64 C65 C66 N61 0.8(12) . . . . ?
C66 N61 C62 C63 -0.3(11) . . . . ?
C72 N71 C76 C75 0.9(10) . . . . ?
C72 C73 C74 C75 -0.1(12) . . . . ?
C73 C74 C75 C76 0.8(12) . . . . ?
C74 C75 C76 N71 -1.2(12) . . . . ?
C76 N71 C72 C73 -0.1(10) . . . . ?
O1S C3S C4S C5S -11.9(19) . . . . ?
C3S O1S C6S C5S 7.5(18) . . . . ?
C3S C4S C5S C6S 15(2) . . . . ?
C4S C5S C6S O1S -15(2) . . . . ?
C6S O1S C3S C4S 2.8(17) . . . . ?
O1T C3T C4T C5T -18(6) . . . . ?
C3T O1T C6T C5T -11(6) . . . . ?
C3T C4T C5T C6T 11(7) . . . . ?
C4T C5T C6T O1T 0(7) . . . . ?
C6T O1T C3T C4T 19(6) . . . . ?
O2S C7S C8S C9S -15(7) . . . . ?
C7S O2S C10S C9S -36(4) . . . . ?
C7S C8S C9S C10S -6(7) . . . . ?
C8S C9S C10S O2S 26(6) . . . . ?
C10S O2S C7S C8S 32(5) . . . . ?
O2T C7T C8T C9T 31(2) . . . . ?
C7T O2T C10T C9T 1(3) . . . . ?
C7T C8T C9T C10T -28(2) . . . . ?
C8T C9T C10T O2T 18(3) . . . . ?
C10T O2T C7T C8T -20(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Explosive
####################################################################### 
# 
# 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_2e
_database_code_depnum_ccdc_archive 'CCDC 2024703'
loop_
_audit_author_name
_audit_author_address
'Michael Zdilla'
;Temple University
United States of America
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_audit_creation_date             2020-08-06
_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         'C36 H30 N26 Ni2, 2(C4 H8 O)'
_chemical_formula_sum            'C44 H46 N26 Ni2 O2'
_chemical_formula_weight         1088.49
_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'
Ni Ni 0.3393 1.1124 '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                   11.927(2)
_cell_length_b                   20.144(4)
_cell_length_c                   10.560(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.269(4)
_cell_angle_gamma                90
_cell_volume                     2510.6(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4692
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0489 before and 0.0416 after correction. The Ratio of minimum to maximum transmission is 0.9286. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22596
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.023
_diffrn_reflns_theta_min         1.725
_diffrn_ambient_temperature      100.09
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4217
_reflns_number_total             6037
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6037
_refine_ls_number_restraints     624
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.041
_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)+(0.0386P)²+2.1450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1055
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C4T-C3T = C3T-C2T = C2T-C1T = C2S-C1S = C3S-C2S = C4S-C3S
 1.54 with sigma of 0.01
 O1S-C1S = O1S-C4S = O1T-C1T = O1T-C4T
 1.45 with sigma of 0.01
 N21A-C26A = N21-C26 = N21A-C22A = N21-C22
 1.34 with sigma of 0.01
 C26A-C25A = C26-C25 = C25-C24 = C25A-C24A = C24A-C23A = C24-C23 = C23A-C22A =
 C23-C22
 1.38 with sigma of 0.01
 Ni1-N21A = Ni1-N21
 2.085 with sigma of 0.01
 N11-C16 = N11-C16A = N11-C12A = N11-C12
 1.34 with sigma of 0.01
 C16-C15 = C16A-C15A = C15-C14 = C15A-C14A = C14-C13 = C14A-C13A = C13-C12 =
 C13A-C12A
 1.38 with sigma of 0.01
 C4T-C1T
 2.29 with sigma of 0.02
 C4S-C1S
 2.29 with sigma of 0.02
 O1S-C3S
 2.44 with sigma of 0.02
 O1S-C2S
 2.44 with sigma of 0.02
 O1T-C2T
 2.44 with sigma of 0.02
 O1T-C3T
 2.44 with sigma of 0.02
 C1T-C3T
 2.52 with sigma of 0.02
 C2T-C4T
 2.52 with sigma of 0.02
 C1S-C3S
 2.52 with sigma of 0.02
 C2S-C4S
 2.52 with sigma of 0.02
 C22-C26
 2.32 with sigma of 0.04
 C22A-C26A
 2.32 with sigma of 0.04
 N21A-C23A
 2.36 with sigma of 0.04
 N21A-C25A
 2.36 with sigma of 0.04
 N21-C23
 2.36 with sigma of 0.04
 N21-C25
 2.36 with sigma of 0.04
 C22A-C24A
 2.39 with sigma of 0.04
 C23A-C25A
 2.39 with sigma of 0.04
 C24A-C26A
 2.39 with sigma of 0.04
 C22-C24
 2.39 with sigma of 0.04
 C23-C25
 2.39 with sigma of 0.04
 C24-C26
 2.39 with sigma of 0.04
 C16-C14
 2.39 with sigma of 0.02
 C15-C13
 2.39 with sigma of 0.02
 C14-C12
 2.39 with sigma of 0.02
 C16A-C14A
 2.39 with sigma of 0.02
 C15A-C13A
 2.39 with sigma of 0.02
 C14A-C12A
 2.39 with sigma of 0.02
 N11-C15
 2.36 with sigma of 0.02
 N11-C13
 2.36 with sigma of 0.02
 N11-C15A
 2.36 with sigma of 0.02
 N11-C13A
 2.36 with sigma of 0.02
 C16-C12
 2.32 with sigma of 0.02
 C16A-C12A
 2.32 with sigma of 0.02
3. Rigid bond restraints
 O1S, C1S, C2S, C3S, C4S, O1T, C1T, C2T, C3T, C4T
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N21, N21A, C22, C22A, C23, C23A, C24, C24A, C25, C25A, C26, C26A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N11, C12, C12A, C13, C13A, C14, C14A, C15, C15A, C16, C16A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1S \\sim C1S \\sim C2S \\sim C3S \\sim C4S \\sim O1T \\sim C1T \\sim C2T \\sim
C3T \\sim C4T: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
N21 \\sim N21A \\sim C22 \\sim C22A \\sim C23 \\sim C23A \\sim C24 \\sim C24A
\\sim C25 \\sim C25A \\sim C26 \\sim C26A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
N11 \\sim C12 \\sim C12A \\sim C13 \\sim C13A \\sim C14 \\sim C14A \\sim C15
\\sim C15A \\sim C16 \\sim C16A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(O1T)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=Sof(C2T)=Sof(H2TA)=Sof(H2TB)=Sof(C3T)=
 Sof(H3TA)=Sof(H3TB)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=1-FVAR(1)
 Sof(O1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(C3S)=
 Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=FVAR(1)
 Sof(N21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=
 Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=1-FVAR(2)
 Sof(N21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=
 Sof(H25)=Sof(C26)=Sof(H26)=FVAR(2)
 Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=
 Sof(H15A)=Sof(C16A)=Sof(H16A)=1-FVAR(3)
 Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(H16)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C1T(H1TA,
 H1TB), C2T(H2TA,H2TB), C3T(H3TA,H3TB), C4T(H4TA,H4TB)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C12A(H12A), C13(H13), C13A(H13A), C14(H14), C14A(H14A), C15(H15),
 C15A(H15A), C16(H16), C16A(H16A), C22(H22), C22A(H22A), C23(H23), C23A(H23A),
 C24(H24), C24A(H24A), C25(H25), C25A(H25A), C26(H26), C26A(H26A), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Ni1 Ni 0.66422(2) 0.53615(2) 0.68714(3) 0.02503(10) Uani 1 1 d D . . . .
N1 N 0.37313(16) 0.46587(13) 0.5121(2) 0.0330(5) Uani 1 1 d . . . . .
N2 N 0.48584(16) 0.52459(11) 0.69183(19) 0.0284(5) Uani 1 1 d . . . . .
N3 N 0.33425(17) 0.59544(12) 0.7443(2) 0.0332(5) Uani 1 1 d . . . . .
N4 N 0.32674(18) 0.63220(12) 0.8513(2) 0.0379(6) Uani 1 1 d . . . . .
N5 N 0.41649(18) 0.62682(11) 0.9360(2) 0.0333(5) Uani 1 1 d . . . . .
N6 N 0.48632(16) 0.58456(10) 0.8830(2) 0.0261(5) Uani 1 1 d . . . . .
N7 N 0.61822(18) 0.56285(11) 1.0729(2) 0.0310(5) Uani 1 1 d . . . . .
N8 N 0.72483(18) 0.53819(12) 1.0904(2) 0.0340(5) Uani 1 1 d . . . . .
N9 N 0.75713(17) 0.52429(11) 0.9801(2) 0.0316(5) Uani 1 1 d . . . . .
N10 N 0.67214(16) 0.54025(11) 0.88496(19) 0.0260(4) Uani 1 1 d . . . . .
N11 N 0.83589(16) 0.54932(11) 0.6760(2) 0.0304(5) Uani 1 1 d D U . . .
N21 N 0.640(2) 0.6404(3) 0.679(2) 0.0305(15) Uani 0.60(2) 1 d D U P A 1
N21A N 0.649(3) 0.6411(4) 0.690(3) 0.031(2) Uani 0.40(2) 1 d D U P A 2
N31 N 0.68545(17) 0.43284(12) 0.6860(2) 0.0318(5) Uani 1 1 d . . . . .
C1 C 0.42167(19) 0.49507(15) 0.5974(2) 0.0295(6) Uani 1 1 d . . . . .
C2 C 0.43422(19) 0.56578(14) 0.7664(2) 0.0271(6) Uani 1 1 d . . . . .
C3 C 0.5911(2) 0.56314(13) 0.9477(2) 0.0249(5) Uani 1 1 d . . . . .
C12 C 0.8778(12) 0.5831(18) 0.584(2) 0.036(2) Uani 0.41(3) 1 d D U P B 1
H12 H 0.826657 0.605834 0.521609 0.043 Uiso 0.41(3) 1 calc R . P B 1
C12A C 0.8623(8) 0.5850(12) 0.5770(17) 0.0345(15) Uani 0.59(3) 1 d D U P B 2
H12A H 0.802420 0.602252 0.516999 0.041 Uiso 0.59(3) 1 calc R . P B 2
C13 C 0.9920(11) 0.5864(9) 0.5766(16) 0.037(2) Uani 0.41(3) 1 d D U P B 1
H13 H 1.019193 0.612375 0.512469 0.044 Uiso 0.41(3) 1 calc R . P B 1
C13A C 0.9724(9) 0.5978(7) 0.5585(11) 0.0407(17) Uani 0.59(3) 1 d D U P B 2
H13A H 0.987860 0.623158 0.487189 0.049 Uiso 0.59(3) 1 calc R . P B 2
C14 C 1.0661(10) 0.5511(9) 0.6640(15) 0.040(2) Uani 0.41(3) 1 d D U P B 1
H14 H 1.145304 0.552662 0.660907 0.048 Uiso 0.41(3) 1 calc R . P B 1
C14A C 1.0597(7) 0.5730(7) 0.6456(10) 0.0398(18) Uani 0.59(3) 1 d D U P B 2
H14A H 1.136246 0.581312 0.635387 0.048 Uiso 0.59(3) 1 calc R . P B 2
C15 C 1.0242(10) 0.5137(9) 0.7555(13) 0.040(2) Uani 0.41(3) 1 d D U P B 1
H15 H 1.073876 0.488444 0.815410 0.048 Uiso 0.41(3) 1 calc R . P B 1
C15A C 1.0345(6) 0.5361(7) 0.7476(10) 0.0420(18) Uani 0.59(3) 1 d D U P B 2
H15A H 1.093322 0.517704 0.807558 0.050 Uiso 0.59(3) 1 calc R . P B 2
C16 C 0.9089(10) 0.5134(10) 0.7590(16) 0.036(2) Uani 0.41(3) 1 d D U P B 1
H16 H 0.879960 0.487213 0.821766 0.043 Uiso 0.41(3) 1 calc R . P B 1
C16A C 0.9223(7) 0.5262(7) 0.7611(11) 0.038(2) Uani 0.59(3) 1 d D U P B 2
H16A H 0.905236 0.502209 0.833305 0.046 Uiso 0.59(3) 1 calc R . P B 2
C22 C 0.5657(11) 0.6667(4) 0.5844(13) 0.0315(16) Uani 0.60(2) 1 d D U P A 1
H22 H 0.521838 0.638019 0.525269 0.038 Uiso 0.60(2) 1 calc R . P A 1
C22A C 0.5826(17) 0.6785(7) 0.6039(19) 0.036(2) Uani 0.40(2) 1 d D U P A 2
H22A H 0.535665 0.655923 0.537291 0.043 Uiso 0.40(2) 1 calc R . P A 2
C23 C 0.5517(9) 0.7340(4) 0.5722(10) 0.0374(16) Uani 0.60(2) 1 d D U P A 1
H23 H 0.499321 0.751711 0.504301 0.045 Uiso 0.60(2) 1 calc R . P A 1
C23A C 0.5770(13) 0.7469(7) 0.6043(14) 0.039(2) Uani 0.40(2) 1 d D U P A 2
H23A H 0.528281 0.770197 0.540243 0.047 Uiso 0.40(2) 1 calc R . P A 2
C24 C 0.6137(9) 0.7759(4) 0.6586(11) 0.0402(18) Uani 0.60(2) 1 d D U P A 1
H24 H 0.604052 0.822646 0.650739 0.048 Uiso 0.60(2) 1 calc R . P A 1
C24A C 0.6445(12) 0.7804(6) 0.7007(15) 0.041(2) Uani 0.40(2) 1 d D U P A 2
H24A H 0.643040 0.827468 0.705352 0.050 Uiso 0.40(2) 1 calc R . P A 2
C25 C 0.6898(9) 0.7497(5) 0.7565(11) 0.0412(17) Uani 0.60(2) 1 d D U P A 1
H25 H 0.732625 0.777394 0.818346 0.049 Uiso 0.60(2) 1 calc R . P A 1
C25A C 0.7141(13) 0.7437(7) 0.7903(15) 0.040(2) Uani 0.40(2) 1 d D U P A 2
H25A H 0.761669 0.765533 0.857446 0.048 Uiso 0.40(2) 1 calc R . P A 2
C26 C 0.7010(14) 0.6816(5) 0.7606(15) 0.0363(18) Uani 0.60(2) 1 d D U P A 1
H26 H 0.754991 0.662928 0.825707 0.044 Uiso 0.60(2) 1 calc R . P A 1
C26A C 0.715(2) 0.6753(7) 0.782(2) 0.035(2) Uani 0.40(2) 1 d D U P A 2
H26A H 0.763483 0.651183 0.845149 0.042 Uiso 0.40(2) 1 calc R . P A 2
C32 C 0.7420(2) 0.40428(16) 0.5994(3) 0.0423(7) Uani 1 1 d . . . . .
H32 H 0.771632 0.431860 0.539165 0.051 Uiso 1 1 calc R . . . .
C33 C 0.7590(3) 0.33705(17) 0.5938(3) 0.0533(9) Uani 1 1 d . . . . .
H33 H 0.798546 0.318565 0.530284 0.064 Uiso 1 1 calc R . . . .
C34 C 0.7179(3) 0.29708(17) 0.6814(4) 0.0589(10) Uani 1 1 d . . . . .
H34 H 0.729546 0.250438 0.680559 0.071 Uiso 1 1 calc R . . . .
C35 C 0.6591(3) 0.32587(17) 0.7713(4) 0.0548(9) Uani 1 1 d . . . . .
H35 H 0.629898 0.299357 0.833357 0.066 Uiso 1 1 calc R . . . .
C36 C 0.6439(2) 0.39331(15) 0.7688(3) 0.0392(7) Uani 1 1 d . . . . .
H36 H 0.601717 0.412717 0.829089 0.047 Uiso 1 1 calc R . . . .
O1S O 0.9569(7) 0.7372(3) -0.0489(6) 0.107(3) Uani 0.641(10) 1 d D U P C 1
C1S C 0.9375(12) 0.7380(4) 0.0779(10) 0.133(4) Uani 0.641(10) 1 d D U P C 1
H1SA H 0.860049 0.754699 0.082134 0.159 Uiso 0.641(10) 1 calc R . P C 1
H1SB H 0.991934 0.768506 0.127879 0.159 Uiso 0.641(10) 1 calc R . P C 1
C2S C 0.9500(9) 0.6701(4) 0.1356(8) 0.090(3) Uani 0.641(10) 1 d D U P C 1
H2SA H 0.874917 0.649500 0.137875 0.108 Uiso 0.641(10) 1 calc R . P C 1
H2SB H 0.991442 0.671926 0.223718 0.108 Uiso 0.641(10) 1 calc R . P C 1
C3S C 1.0188(10) 0.6303(4) 0.0455(9) 0.102(3) Uani 0.641(10) 1 d D U P C 1
H3SA H 1.084673 0.607163 0.094000 0.123 Uiso 0.641(10) 1 calc R . P C 1
H3SB H 0.970794 0.597866 -0.007953 0.123 Uiso 0.641(10) 1 calc R . P C 1
C4S C 1.0553(11) 0.6878(6) -0.0341(14) 0.144(5) Uani 0.641(10) 1 d D U P C 1
H4SA H 1.125151 0.708839 0.010210 0.173 Uiso 0.641(10) 1 calc R . P C 1
H4SB H 1.069888 0.671837 -0.118846 0.173 Uiso 0.641(10) 1 calc R . P C 1
O1T O 1.0268(10) 0.6919(6) -0.0844(9) 0.090(3) Uani 0.359(10) 1 d D U P C 2
C1T C 1.0041(19) 0.7461(6) 0.0029(17) 0.120(6) Uani 0.359(10) 1 d D U P C 2
H1TA H 0.956513 0.781280 -0.043121 0.144 Uiso 0.359(10) 1 calc R . P C 2
H1TB H 1.075318 0.766037 0.046189 0.144 Uiso 0.359(10) 1 calc R . P C 2
C2T C 0.9393(16) 0.7086(7) 0.1000(17) 0.113(5) Uani 0.359(10) 1 d D U P C 2
H2TA H 0.934152 0.735217 0.177802 0.135 Uiso 0.359(10) 1 calc R . P C 2
H2TB H 0.862597 0.694515 0.060756 0.135 Uiso 0.359(10) 1 calc R . P C 2
C3T C 1.0212(15) 0.6494(7) 0.1270(10) 0.093(4) Uani 0.359(10) 1 d D U P C 2
H3TA H 1.080176 0.659145 0.200634 0.112 Uiso 0.359(10) 1 calc R . P C 2
H3TB H 0.979632 0.608976 0.146315 0.112 Uiso 0.359(10) 1 calc R . P C 2
C4T C 1.0746(10) 0.6400(7) 0.0045(11) 0.069(4) Uani 0.359(10) 1 d D U P C 2
H4TA H 1.157978 0.644440 0.023006 0.083 Uiso 0.359(10) 1 calc R . P C 2
H4TB H 1.056094 0.595511 -0.032536 0.083 Uiso 0.359(10) 1 calc R . P C 2


_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
Ni1 N1 2.087(2) 3_666 ?
Ni1 N2 2.148(2) . ?
Ni1 N10 2.079(2) . ?
Ni1 N11 2.085(2) . ?
Ni1 N21 2.118(6) . ?
Ni1 N21A 2.123(8) . ?
Ni1 N31 2.097(2) . ?
N1 C1 1.159(3) . ?
N2 C1 1.309(3) . ?
N2 C2 1.352(3) . ?
N3 N4 1.365(3) . ?
N3 C2 1.324(3) . ?
N4 N5 1.297(3) . ?
N5 N6 1.366(3) . ?
N6 C2 1.351(3) . ?
N6 C3 1.403(3) . ?
N7 N8 1.353(3) . ?
N7 C3 1.315(3) . ?
N8 N9 1.309(3) . ?
N9 N10 1.359(3) . ?
N10 C3 1.331(3) . ?
N11 C12 1.339(8) . ?
N11 C12A 1.343(6) . ?
N11 C16 1.353(8) . ?
N11 C16A 1.349(6) . ?
N21 C22 1.345(7) . ?
N21 C26 1.335(7) . ?
N21A C22A 1.348(8) . ?
N21A C26A 1.349(9) . ?
N31 C32 1.342(4) . ?
N31 C36 1.331(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(8) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.379(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(8) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.379(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(8) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.376(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(8) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.380(7) . ?
C16 H16 0.9500 . ?
C16A H16A 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.371(7) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.379(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(7) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.380(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(6) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.380(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(7) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.380(9) . ?
C26 H26 0.9500 . ?
C26A H26A 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.372(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.370(4) . ?
C36 H36 0.9500 . ?
O1S C1S 1.392(8) . ?
O1S C4S 1.530(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.495(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.564(8) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.531(9) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O1T C1T 1.479(9) . ?
O1T C4T 1.465(9) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T C2T 1.564(10) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.542(9) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T C4T 1.534(9) . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?

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
N1 Ni1 N2 87.28(8) 3_666 . ?
N1 Ni1 N21 88.2(6) 3_666 . ?
N1 Ni1 N21A 91.6(8) 3_666 . ?
N1 Ni1 N31 89.04(9) 3_666 . ?
N10 Ni1 N1 170.32(7) . 3_666 ?
N10 Ni1 N2 83.29(8) . . ?
N10 Ni1 N11 98.55(8) . . ?
N10 Ni1 N21 89.4(7) . . ?
N10 Ni1 N21A 86.4(10) . . ?
N10 Ni1 N31 93.27(9) . . ?
N11 Ni1 N1 90.83(8) . 3_666 ?
N11 Ni1 N2 177.81(8) . . ?
N11 Ni1 N21 89.9(8) . . ?
N11 Ni1 N21A 87.7(12) . . ?
N11 Ni1 N31 90.32(8) . . ?
N21 Ni1 N2 88.9(8) . . ?
N21A Ni1 N2 91.2(12) . . ?
N31 Ni1 N2 90.76(8) . . ?
N31 Ni1 N21 177.2(5) . . ?
N31 Ni1 N21A 178.0(10) . . ?
C1 N1 Ni1 143.5(2) . 3_666 ?
C1 N2 Ni1 120.27(16) . . ?
C1 N2 C2 117.2(2) . . ?
C2 N2 Ni1 118.85(16) . . ?
C2 N3 N4 105.3(2) . . ?
N5 N4 N3 112.3(2) . . ?
N4 N5 N6 105.1(2) . . ?
N5 N6 C3 123.0(2) . . ?
C2 N6 N5 108.7(2) . . ?
C2 N6 C3 128.2(2) . . ?
C3 N7 N8 103.2(2) . . ?
N9 N8 N7 110.41(19) . . ?
N8 N9 N10 108.9(2) . . ?
N9 N10 Ni1 130.88(16) . . ?
C3 N10 Ni1 125.64(16) . . ?
C3 N10 N9 103.4(2) . . ?
C12 N11 Ni1 125.3(6) . . ?
C12 N11 C16 117.9(8) . . ?
C12A N11 Ni1 117.0(5) . . ?
C12A N11 C16A 117.4(6) . . ?
C16 N11 Ni1 116.2(6) . . ?
C16A N11 Ni1 125.5(5) . . ?
C22 N21 Ni1 119.5(7) . . ?
C26 N21 Ni1 122.2(7) . . ?
C26 N21 C22 118.3(6) . . ?
C22A N21A Ni1 126.2(11) . . ?
C22A N21A C26A 115.2(9) . . ?
C26A N21A Ni1 118.5(11) . . ?
C32 N31 Ni1 120.2(2) . . ?
C36 N31 Ni1 122.25(19) . . ?
C36 N31 C32 117.6(3) . . ?
N1 C1 N2 174.1(3) . . ?
N3 C2 N2 130.4(2) . . ?
N3 C2 N6 108.6(2) . . ?
N6 C2 N2 121.0(2) . . ?
N7 C3 N6 124.3(2) . . ?
N7 C3 N10 114.1(2) . . ?
N10 C3 N6 121.6(2) . . ?
N11 C12 H12 118.6 . . ?
N11 C12 C13 122.8(9) . . ?
C13 C12 H12 118.6 . . ?
N11 C12A H12A 118.5 . . ?
N11 C12A C13A 123.0(7) . . ?
C13A C12A H12A 118.5 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.8(9) . . ?
C14 C13 H13 120.6 . . ?
C12A C13A H13A 120.7 . . ?
C14A C13A C12A 118.7(7) . . ?
C14A C13A H13A 120.7 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(8) . . ?
C15 C14 H14 120.4 . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A C13A 119.3(6) . . ?
C15A C14A H14A 120.4 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(9) . . ?
C16 C15 H15 120.5 . . ?
C14A C15A H15A 120.6 . . ?
C14A C15A C16A 118.8(6) . . ?
C16A C15A H15A 120.6 . . ?
N11 C16 C15 122.1(9) . . ?
N11 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
N11 C16A C15A 122.8(7) . . ?
N11 C16A H16A 118.6 . . ?
C15A C16A H16A 118.6 . . ?
N21 C22 H22 119.4 . . ?
N21 C22 C23 121.2(6) . . ?
C23 C22 H22 119.4 . . ?
N21A C22A H22A 117.2 . . ?
N21A C22A C23A 125.5(9) . . ?
C23A C22A H22A 117.2 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(6) . . ?
C24 C23 H23 120.1 . . ?
C22A C23A H23A 121.1 . . ?
C22A C23A C24A 117.9(9) . . ?
C24A C23A H23A 121.1 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(6) . . ?
C25 C24 H24 120.2 . . ?
C23A C24A H24A 120.9 . . ?
C23A C24A C25A 118.3(10) . . ?
C25A C24A H24A 120.9 . . ?
C24 C25 H25 121.5 . . ?
C26 C25 C24 117.1(6) . . ?
C26 C25 H25 121.5 . . ?
C24A C25A H25A 120.0 . . ?
C24A C25A C26A 120.1(10) . . ?
C26A C25A H25A 120.0 . . ?
N21 C26 C25 124.0(7) . . ?
N21 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
N21A C26A C25A 123.1(10) . . ?
N21A C26A H26A 118.5 . . ?
C25A C26A H26A 118.5 . . ?
N31 C32 H32 118.5 . . ?
N31 C32 C33 123.0(3) . . ?
C33 C32 H32 118.5 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.8(3) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.8(3) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.7(3) . . ?
C36 C35 H35 120.6 . . ?
N31 C36 C35 123.0(3) . . ?
N31 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C1S O1S C4S 98.0(7) . . ?
O1S C1S H1SA 109.4 . . ?
O1S C1S H1SB 109.4 . . ?
O1S C1S C2S 111.2(6) . . ?
H1SA C1S H1SB 108.0 . . ?
C2S C1S H1SA 109.4 . . ?
C2S C1S H1SB 109.4 . . ?
C1S C2S H2SA 110.8 . . ?
C1S C2S H2SB 110.8 . . ?
C1S C2S C3S 104.6(5) . . ?
H2SA C2S H2SB 108.9 . . ?
C3S C2S H2SA 110.8 . . ?
C3S C2S H2SB 110.8 . . ?
C2S C3S H3SA 111.9 . . ?
C2S C3S H3SB 111.9 . . ?
H3SA C3S H3SB 109.6 . . ?
C4S C3S C2S 99.3(6) . . ?
C4S C3S H3SA 111.9 . . ?
C4S C3S H3SB 111.9 . . ?
O1S C4S C3S 105.9(7) . . ?
O1S C4S H4SA 110.5 . . ?
O1S C4S H4SB 110.5 . . ?
C3S C4S H4SA 110.5 . . ?
C3S C4S H4SB 110.5 . . ?
H4SA C4S H4SB 108.7 . . ?
C4T O1T C1T 102.5(9) . . ?
O1T C1T H1TA 111.4 . . ?
O1T C1T H1TB 111.4 . . ?
O1T C1T C2T 101.8(9) . . ?
H1TA C1T H1TB 109.3 . . ?
C2T C1T H1TA 111.4 . . ?
C2T C1T H1TB 111.4 . . ?
C1T C2T H2TA 112.2 . . ?
C1T C2T H2TB 112.2 . . ?
H2TA C2T H2TB 109.8 . . ?
C3T C2T C1T 97.8(9) . . ?
C3T C2T H2TA 112.2 . . ?
C3T C2T H2TB 112.2 . . ?
C2T C3T H3TA 110.6 . . ?
C2T C3T H3TB 110.6 . . ?
H3TA C3T H3TB 108.8 . . ?
C4T C3T C2T 105.6(7) . . ?
C4T C3T H3TA 110.6 . . ?
C4T C3T H3TB 110.6 . . ?
O1T C4T C3T 106.4(7) . . ?
O1T C4T H4TA 110.5 . . ?
O1T C4T H4TB 110.5 . . ?
C3T C4T H4TA 110.5 . . ?
C3T C4T H4TB 110.5 . . ?
H4TA C4T H4TB 108.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Explosive
