# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_sz120
_database_code_depnum_ccdc_archive 'CCDC 2163995'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_audit_creation_date             2020-11-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H7 Fe N11, 0.5(C2 H3 N)'
_chemical_formula_sum            'C13 H8.50 Fe N11.50'
_chemical_formula_weight         381.66
_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'
Fe Fe 0.3463 0.8444 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.0011(7)
_cell_length_b                   15.7369(5)
_cell_length_c                   8.9768(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.8530(10)
_cell_angle_gamma                90
_cell_volume                     3523.85(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.39
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.704
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1791
_diffrn_reflns_av_unetI/netI     0.2620
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            84629
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.519
_diffrn_reflns_theta_min         2.589
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2767
_reflns_number_total             5374
_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       'APEX2 and SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_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    ?
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         5374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0529
_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)+(0.0552P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1517
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uiso(N7A) = Uiso(N7)
3. Others
 Fixed Sof: N7(0.5) N10(0.5) N7A(0.5) N10A(0.5) C1S(0.5) N1S(0.5) C2S(0.5)
 H2SA(0.5) H2SB(0.5) H2SC(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C3(H3A), C6(H6), C7(H7), C8(H8)
4.b Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_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
Fe01 Fe 0.89238(2) 0.77953(2) -0.09767(5) 0.02171(9) Uani 1 1 d . . . . .
N1 N 0.88794(9) 0.66900(15) -0.2455(3) 0.0225(4) Uani 1 1 d . . . . .
N2 N 0.89291(11) 0.51865(16) -0.2787(3) 0.0286(5) Uani 1 1 d . . . . .
N3 N 0.94731(10) 0.58116(14) -0.0989(3) 0.0241(4) Uani 1 1 d . . . . .
H3 H 0.9523 0.5279 -0.0712 0.029 Uiso 1 1 calc R . . . .
N4 N 0.97066(9) 0.72246(15) -0.0295(3) 0.0212(4) Uani 1 1 d . . . . .
N5 N 1.02131(10) 0.60225(15) 0.0582(3) 0.0230(4) Uani 1 1 d . . . . .
N6 N 0.92306(12) 0.85428(18) -0.2693(4) 0.0376(7) Uani 1 1 d . . . . .
N7 N 0.9266(4) 0.9573(6) -0.4708(10) 0.0588(15) Uiso 0.5 1 d . . P A 1
N8 N 0.90734(13) 1.11207(19) -0.4542(4) 0.0425(8) Uani 1 1 d . . . . .
N9 N 0.85693(11) 0.70747(18) 0.0732(3) 0.0323(6) Uani 1 1 d . . . . .
N10 N 0.7829(3) 0.6635(4) 0.2211(7) 0.0367(12) Uiso 0.5 1 d . . P B 1
N11 N 0.68722(11) 0.6814(2) 0.1678(4) 0.0358(6) Uani 1 1 d . . . . .
C1 C 0.85288(12) 0.6723(2) -0.3659(3) 0.0274(5) Uani 1 1 d . . . . .
H1 H 0.8391 0.7262 -0.3972 0.033 Uiso 1 1 calc R . . . .
C2 C 0.83600(12) 0.6014(2) -0.4458(3) 0.0296(6) Uani 1 1 d . . . . .
H2 H 0.8117 0.6049 -0.5317 0.035 Uiso 1 1 calc R . . . .
C3 C 0.85698(13) 0.5238(2) -0.3923(3) 0.0304(6) Uani 1 1 d . . . . .
H3A H 0.8448 0.4728 -0.4399 0.036 Uiso 1 1 calc R . . . .
C4 C 0.90781(11) 0.59215(17) -0.2113(3) 0.0214(4) Uani 1 1 d . . . . .
C5 C 0.98037(10) 0.63815(17) -0.0218(3) 0.0194(4) Uani 1 1 d . . . . .
C6 C 1.05564(12) 0.65368(19) 0.1338(3) 0.0259(5) Uani 1 1 d . . . . .
H6 H 1.0840 0.6294 0.1953 0.031 Uiso 1 1 calc R . . . .
C7 C 1.05143(12) 0.74162(18) 0.1260(3) 0.0267(5) Uani 1 1 d . . . . .
H7 H 1.0771 0.7780 0.1761 0.032 Uiso 1 1 calc R . . . .
C8 C 1.00752(12) 0.77311(17) 0.0404(3) 0.0251(5) Uani 1 1 d . . . . .
H8 H 1.0034 0.8329 0.0310 0.030 Uiso 1 1 calc R . . . .
C9 C 0.92851(17) 0.9093(2) -0.3420(5) 0.0479(11) Uani 1 1 d . . . . .
C10 C 0.92092(19) 1.0444(3) -0.4414(6) 0.0587(14) Uani 1 1 d . . . . .
C11 C 0.82023(13) 0.6950(2) 0.1406(4) 0.0332(7) Uani 1 1 d . . . . .
C12 C 0.73243(14) 0.6804(2) 0.1897(4) 0.0363(7) Uani 1 1 d . . . . .
N7A N 0.9479(4) 0.9698(6) -0.4263(10) 0.0588(15) Uiso 0.5 1 d . . P A 2
N10A N 0.7838(2) 0.6968(4) 0.2428(7) 0.0320(11) Uiso 0.5 1 d . . P B 2
C1S C 0.7725(3) 0.9372(5) 0.2071(8) 0.0372(15) Uani 0.5 1 d . . P . .
N1S N 0.7438(3) 0.9412(5) 0.1130(8) 0.0487(17) Uani 0.5 1 d . . P . .
C2S C 0.8115(4) 0.9327(6) 0.3369(9) 0.054(2) Uani 0.5 1 d . . P . .
H2SA H 0.8479 0.9353 0.3032 0.081 Uiso 0.5 1 calc GR . P . .
H2SB H 0.8067 0.8792 0.3903 0.081 Uiso 0.5 1 calc GR . P . .
H2SC H 0.8058 0.9806 0.4038 0.081 Uiso 0.5 1 calc GR . P . .


_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
Fe01 N1 2.186(2) . ?
Fe01 N4 2.202(2) . ?
Fe01 N6 2.122(3) . ?
Fe01 N8 2.155(3) 6_576 ?
Fe01 N9 2.146(3) . ?
Fe01 N11 2.137(3) 7_665 ?
N1 C1 1.346(4) . ?
N1 C4 1.335(3) . ?
N2 C3 1.315(4) . ?
N2 C4 1.346(4) . ?
N3 H3 0.8800 . ?
N3 C4 1.374(3) . ?
N3 C5 1.374(3) . ?
N4 C5 1.350(3) . ?
N4 C8 1.342(4) . ?
N5 C5 1.336(3) . ?
N5 C6 1.332(4) . ?
N6 C9 1.098(4) . ?
N7 C9 1.379(10) . ?
N7 C10 1.405(10) . ?
N8 Fe01 2.155(3) 6_575 ?
N8 C10 1.121(4) . ?
N9 C11 1.150(4) . ?
N10 C11 1.316(6) . ?
N10 C12 1.301(7) . ?
N11 Fe01 2.137(3) 7_665 ?
N11 C12 1.134(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(5) . ?
C3 H3A 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.389(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(4) . ?
C8 H8 0.9500 . ?
C9 N7A 1.329(9) . ?
C10 N7A 1.356(10) . ?
C11 N10A 1.336(6) . ?
C12 N10A 1.363(7) . ?
C1S N1S 1.073(11) . ?
C1S C2S 1.469(11) . ?
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 Fe01 N4 81.49(9) . . ?
N6 Fe01 N1 90.37(11) . . ?
N6 Fe01 N4 94.02(10) . . ?
N6 Fe01 N8 86.47(13) . 6_576 ?
N6 Fe01 N9 176.67(11) . . ?
N6 Fe01 N11 90.08(12) . 7_665 ?
N8 Fe01 N1 172.90(11) 6_576 . ?
N8 Fe01 N4 92.38(11) 6_576 . ?
N9 Fe01 N1 90.39(10) . . ?
N9 Fe01 N4 89.31(9) . . ?
N9 Fe01 N8 93.12(13) . 6_576 ?
N11 Fe01 N1 92.40(11) 7_665 . ?
N11 Fe01 N4 172.66(11) 7_665 . ?
N11 Fe01 N8 93.95(12) 7_665 6_576 ?
N11 Fe01 N9 86.65(11) 7_665 . ?
C1 N1 Fe01 117.4(2) . . ?
C4 N1 Fe01 125.30(19) . . ?
C4 N1 C1 115.6(3) . . ?
C3 N2 C4 116.7(3) . . ?
C4 N3 H3 114.1 . . ?
C4 N3 C5 131.7(2) . . ?
C5 N3 H3 114.1 . . ?
C5 N4 Fe01 124.64(19) . . ?
C8 N4 Fe01 117.20(18) . . ?
C8 N4 C5 116.4(2) . . ?
C6 N5 C5 117.5(2) . . ?
C9 N6 Fe01 159.0(3) . . ?
C9 N7 C10 112.0(7) . . ?
C10 N8 Fe01 148.5(4) . 6_575 ?
C11 N9 Fe01 148.1(3) . . ?
C12 N10 C11 121.1(5) . . ?
C12 N11 Fe01 162.2(3) . 7_665 ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(3) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 122.2 . . ?
C1 C2 C3 115.7(3) . . ?
C3 C2 H2 122.2 . . ?
N2 C3 C2 122.7(3) . . ?
N2 C3 H3A 118.7 . . ?
C2 C3 H3A 118.7 . . ?
N1 C4 N2 126.0(3) . . ?
N1 C4 N3 121.4(3) . . ?
N2 C4 N3 112.7(2) . . ?
N4 C5 N3 121.0(2) . . ?
N5 C5 N3 114.1(2) . . ?
N5 C5 N4 124.9(3) . . ?
N5 C6 H6 118.8 . . ?
N5 C6 C7 122.4(3) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 122.0 . . ?
C8 C7 C6 116.0(3) . . ?
C8 C7 H7 122.0 . . ?
N4 C8 C7 122.6(3) . . ?
N4 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
N6 C9 N7 158.6(6) . . ?
N6 C9 N7A 165.6(6) . . ?
N8 C10 N7 160.2(7) . . ?
N8 C10 N7A 167.8(6) . . ?
N9 C11 N10 167.1(5) . . ?
N9 C11 N10A 164.4(5) . . ?
N11 C12 N10 168.5(5) . . ?
N11 C12 N10A 164.1(5) . . ?
C9 N7A C10 118.6(7) . . ?
C11 N10A C12 115.2(5) . . ?
N1S C1S C2S 179.2(9) . . ?
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2163997'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_audit_creation_date             2022-01-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H16 N10 Ni'
_chemical_formula_sum            'C20 H16 N10 Ni'
_chemical_formula_weight         455.14
_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'
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/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                   9.0881(2)
_cell_length_b                   8.2891(2)
_cell_length_c                   13.1987(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.1140(10)
_cell_angle_gamma                90
_cell_volume                     968.36(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.87
_cell_measurement_theta_min      3.17
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.804
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1024 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.9002.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39630
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.542
_diffrn_reflns_theta_min         3.076
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.918
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3595
_reflns_number_total             4704
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         4704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.018
_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)+(0.0272P)²+0.6452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0898
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_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
Ni1 Ni 0.500000 0.500000 0.500000 0.01956(6) Uani 1 2 d S . P . .
N1 N 0.11495(13) 0.20595(16) 0.07046(9) 0.0295(2) Uani 1 1 d . . . . .
N2 N 0.34274(14) 0.34439(18) 0.16816(9) 0.0348(3) Uani 1 1 d . . . . .
N3 N 0.41233(13) 0.38514(16) 0.35759(9) 0.0305(2) Uani 1 1 d . . . . .
N4 N 0.69435(11) 0.55290(14) 0.44206(8) 0.02295(18) Uani 1 1 d . . . . .
N5 N 0.89148(13) 0.67736(15) 0.40402(10) 0.0305(2) Uani 1 1 d . . . . .
H5 H 0.954849 0.755407 0.398526 0.037 Uiso 1 1 calc R U . . .
C1 C 0.37270(13) 0.36327(16) 0.26938(10) 0.0244(2) Uani 1 1 d . . . . .
C2 C 0.21883(14) 0.27043(16) 0.12085(9) 0.0245(2) Uani 1 1 d . . . . .
C3 C 0.77719(13) 0.44092(16) 0.39806(9) 0.0233(2) Uani 1 1 d . . . . .
C4 C 0.76645(14) 0.69205(17) 0.44344(10) 0.0258(2) Uani 1 1 d . . . . .
C5 C 0.90210(14) 0.51906(17) 0.37407(10) 0.0276(2) Uani 1 1 d . . . . .
C6 C 1.00612(17) 0.4405(2) 0.32867(13) 0.0380(3) Uani 1 1 d . . . . .
H6 H 1.089862 0.495737 0.313049 0.046 Uiso 1 1 calc R U . . .
C7 C 0.98180(18) 0.2786(2) 0.30743(13) 0.0401(4) Uani 1 1 d . . . . .
H7 H 1.050438 0.220596 0.276518 0.048 Uiso 1 1 calc R U . . .
C8 C 0.85794(17) 0.1980(2) 0.33048(12) 0.0345(3) Uani 1 1 d . . . . .
H8 H 0.844586 0.086323 0.314797 0.041 Uiso 1 1 calc R U . . .
C9 C 0.75413(15) 0.27693(18) 0.37568(11) 0.0283(2) Uani 1 1 d . . . . .
H9 H 0.670296 0.221284 0.390843 0.034 Uiso 1 1 calc R U . . .
C10 C 0.72179(18) 0.84983(18) 0.47992(14) 0.0368(3) Uani 1 1 d . . . . .
H10A H 0.653110 0.905003 0.422376 0.055 Uiso 1 1 calc R U . . .
H10B H 0.812040 0.916224 0.504587 0.055 Uiso 1 1 calc R U . . .
H10C H 0.670692 0.832620 0.536908 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.1047(12) 2 ?
Ni1 N1 2.1047(12) 4_666 ?
Ni1 N3 2.0964(11) . ?
Ni1 N3 2.0964(11) 3_666 ?
Ni1 N4 2.1236(10) 3_666 ?
Ni1 N4 2.1236(10) . ?
N1 C2 1.1551(16) . ?
N2 C1 1.3109(17) . ?
N2 C2 1.3095(17) . ?
N3 C1 1.1522(16) . ?
N4 C3 1.4015(16) . ?
N4 C4 1.3246(17) . ?
N5 H5 0.8800 . ?
N5 C4 1.3582(17) . ?
N5 C5 1.3802(19) . ?
C3 C5 1.4042(18) . ?
C3 C9 1.397(2) . ?
C4 C10 1.482(2) . ?
C5 C6 1.391(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.401(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.3892(19) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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 Ni1 N1 180.00(6) 4_666 2 ?
N1 Ni1 N4 87.51(4) 2 3_666 ?
N1 Ni1 N4 87.51(4) 4_666 . ?
N1 Ni1 N4 92.49(4) 4_666 3_666 ?
N1 Ni1 N4 92.49(4) 2 . ?
N3 Ni1 N1 85.56(5) 3_666 4_666 ?
N3 Ni1 N1 94.44(5) 3_666 2 ?
N3 Ni1 N1 85.56(5) . 2 ?
N3 Ni1 N1 94.44(5) . 4_666 ?
N3 Ni1 N3 180.0 3_666 . ?
N3 Ni1 N4 87.07(4) 3_666 3_666 ?
N3 Ni1 N4 92.93(4) . 3_666 ?
N3 Ni1 N4 92.93(4) 3_666 . ?
N3 Ni1 N4 87.07(4) . . ?
N4 Ni1 N4 180.0 3_666 . ?
C2 N1 Ni1 152.70(12) . 2_545 ?
C2 N2 C1 119.94(12) . . ?
C1 N3 Ni1 160.99(12) . . ?
C3 N4 Ni1 125.54(9) . . ?
C4 N4 Ni1 128.62(9) . . ?
C4 N4 C3 105.77(10) . . ?
C4 N5 H5 125.9 . . ?
C4 N5 C5 108.29(11) . . ?
C5 N5 H5 125.9 . . ?
N3 C1 N2 173.48(14) . . ?
N1 C2 N2 173.32(14) . . ?
N4 C3 C5 109.01(12) . . ?
C9 C3 N4 131.55(12) . . ?
C9 C3 C5 119.43(12) . . ?
N4 C4 N5 111.77(12) . . ?
N4 C4 C10 127.00(12) . . ?
N5 C4 C10 121.21(12) . . ?
N5 C5 C3 105.15(11) . . ?
N5 C5 C6 131.85(13) . . ?
C6 C5 C3 123.00(14) . . ?
C5 C6 H6 121.6 . . ?
C7 C6 C5 116.75(14) . . ?
C7 C6 H6 121.6 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.35(14) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.72(15) . . ?
C9 C8 H8 119.1 . . ?
C3 C9 H9 121.1 . . ?
C8 C9 C3 117.74(13) . . ?
C8 C9 H9 121.1 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
Ni1 N4 C3 C5 -176.88(8) . . . . ?
Ni1 N4 C3 C9 3.80(19) . . . . ?
Ni1 N4 C4 N5 176.66(9) . . . . ?
Ni1 N4 C4 C10 -4.6(2) . . . . ?
N4 C3 C5 N5 -0.17(14) . . . . ?
N4 C3 C5 C6 -179.58(13) . . . . ?
N4 C3 C9 C8 179.53(13) . . . . ?
N5 C5 C6 C7 -179.26(16) . . . . ?
C3 N4 C4 N5 -0.54(15) . . . . ?
C3 N4 C4 C10 178.16(14) . . . . ?
C3 C5 C6 C7 0.0(2) . . . . ?
C4 N4 C3 C5 0.43(14) . . . . ?
C4 N4 C3 C9 -178.88(14) . . . . ?
C4 N5 C5 C3 -0.15(15) . . . . ?
C4 N5 C5 C6 179.19(16) . . . . ?
C5 N5 C4 N4 0.45(16) . . . . ?
C5 N5 C4 C10 -178.34(13) . . . . ?
C5 C3 C9 C8 0.27(19) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C7 C8 C9 C3 -0.2(2) . . . . ?
C9 C3 C5 N5 179.24(12) . . . . ?
C9 C3 C5 C6 -0.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2163996'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_audit_creation_date             2020-11-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C40 H32 Fe2 N20)'
_chemical_formula_sum            'C20 H16 Fe N10'
_chemical_formula_weight         452.28
_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'
Fe Fe 0.3463 0.8444 '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                   9.1691(4)
_cell_length_b                   8.2275(4)
_cell_length_c                   13.2721(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.521(2)
_cell_angle_gamma                90
_cell_volume                     977.42(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1378
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.115
_cell_measurement_theta_min      2.971
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23023
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.917
_diffrn_reflns_theta_min         2.469
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2681
_reflns_number_total             3649
_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       'APEX2 and SAINT (Bruker, 2009'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         3649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+1.9423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.1052
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_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
Fe1 Fe 0.5000 0.5000 0.5000 0.01296(9) Uani 1 2 d S T P . .
N1 N 0.90957(18) 0.8866(2) 0.85201(13) 0.0190(3) Uani 1 1 d . . . . .
N2 N 0.84521(18) 0.8465(2) 0.66344(13) 0.0182(3) Uani 1 1 d . . . . .
N3 N 0.61234(18) 0.7189(2) 0.56815(13) 0.0187(3) Uani 1 1 d . . . . .
N4 N 0.69973(17) 0.44664(19) 0.44045(12) 0.0147(3) Uani 1 1 d . . . . .
N5 N 0.89795(18) 0.3227(2) 0.40423(13) 0.0174(3) Uani 1 1 d . . . . .
H5 H 0.9618 0.2447 0.3996 0.021 Uiso 1 1 calc R . . . .
C1 C 0.87314(19) 0.8653(2) 0.76430(15) 0.0152(3) Uani 1 1 d . . . . .
C2 C 0.7191(2) 0.7788(2) 0.61709(14) 0.0156(3) Uani 1 1 d . . . . .
C3 C 0.7732(2) 0.3074(2) 0.44274(14) 0.0157(3) Uani 1 1 d . . . . .
C4 C 0.9075(2) 0.4829(2) 0.37346(14) 0.0160(3) Uani 1 1 d . . . . .
C5 C 0.78184(19) 0.5599(2) 0.39625(14) 0.0145(3) Uani 1 1 d . . . . .
C6 C 0.7565(2) 0.7242(2) 0.37263(14) 0.0171(3) Uani 1 1 d . . . . .
H6 H 0.6719 0.7789 0.3867 0.021 Uiso 1 1 calc R . . . .
C7 C 0.8595(2) 0.8049(2) 0.32787(15) 0.0200(4) Uani 1 1 d . . . . .
H7 H 0.8448 0.9170 0.3115 0.024 Uiso 1 1 calc R . . . .
C8 C 0.9847(2) 0.7257(3) 0.30607(16) 0.0222(4) Uani 1 1 d . . . . .
H8 H 1.0526 0.7850 0.2753 0.027 Uiso 1 1 calc R . . . .
C9 C 1.0109(2) 0.5623(3) 0.32876(16) 0.0206(4) Uani 1 1 d . . . . .
H9 H 1.0954 0.5077 0.3144 0.025 Uiso 1 1 calc R . . . .
C10 C 0.7280(2) 0.1481(2) 0.47929(17) 0.0211(4) Uani 1 1 d . . . . .
H10A H 0.6809 0.1655 0.5380 0.032 Uiso 1 1 calc GR . . . .
H10B H 0.8165 0.0791 0.5007 0.032 Uiso 1 1 calc GR . . . .
H10C H 0.6569 0.0948 0.4233 0.032 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 2.1702(17) 2_646 ?
Fe1 N1 2.1702(17) 4_575 ?
Fe1 N3 2.1724(17) . ?
Fe1 N3 2.1724(17) 3_666 ?
Fe1 N4 2.1906(15) 3_666 ?
Fe1 N4 2.1907(15) . ?
N1 Fe1 2.1702(17) 2_656 ?
N1 C1 1.153(2) . ?
N2 C1 1.316(2) . ?
N2 C2 1.311(2) . ?
N3 C2 1.160(2) . ?
N4 C3 1.326(2) . ?
N4 C5 1.404(2) . ?
N5 H5 0.8800 . ?
N5 C3 1.356(2) . ?
N5 C4 1.388(2) . ?
C3 C10 1.487(3) . ?
C4 C5 1.404(2) . ?
C4 C9 1.386(3) . ?
C5 C6 1.395(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.403(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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 N1 180.0 2_646 4_575 ?
N1 Fe1 N3 85.75(7) 2_646 . ?
N1 Fe1 N3 94.25(7) 2_646 3_666 ?
N1 Fe1 N3 94.25(7) 4_575 . ?
N1 Fe1 N3 85.75(7) 4_575 3_666 ?
N1 Fe1 N4 93.16(6) 4_575 3_666 ?
N1 Fe1 N4 86.84(6) 4_575 . ?
N1 Fe1 N4 93.16(6) 2_646 . ?
N1 Fe1 N4 86.84(6) 2_646 3_666 ?
N3 Fe1 N3 180.0 3_666 . ?
N3 Fe1 N4 92.39(6) 3_666 . ?
N3 Fe1 N4 87.61(6) . . ?
N3 Fe1 N4 87.61(6) 3_666 3_666 ?
N3 Fe1 N4 92.39(6) . 3_666 ?
N4 Fe1 N4 180.0 3_666 . ?
C1 N1 Fe1 161.72(16) . 2_656 ?
C2 N2 C1 118.99(16) . . ?
C2 N3 Fe1 148.36(15) . . ?
C3 N4 Fe1 128.70(12) . . ?
C3 N4 C5 105.50(15) . . ?
C5 N4 Fe1 125.70(12) . . ?
C3 N5 H5 125.9 . . ?
C3 N5 C4 108.17(15) . . ?
C4 N5 H5 125.9 . . ?
N1 C1 N2 174.10(19) . . ?
N3 C2 N2 173.9(2) . . ?
N4 C3 N5 112.13(16) . . ?
N4 C3 C10 126.33(16) . . ?
N5 C3 C10 121.52(17) . . ?
N5 C4 C5 104.96(15) . . ?
C9 C4 N5 131.78(17) . . ?
C9 C4 C5 123.26(18) . . ?
N4 C5 C4 109.24(16) . . ?
C6 C5 N4 131.21(17) . . ?
C6 C5 C4 119.54(16) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.65(18) . . ?
C7 C6 H6 121.2 . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 121.90(19) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.06(18) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 116.59(18) . . ?
C4 C9 H9 121.7 . . ?
C8 C9 H9 121.7 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6 N3 0.95 2.63 3.158(2) 115.6 .
C10 H10A N1 0.98 2.58 3.418(3) 143.5 2_646

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 N4 C3 N5 -175.99(12) . . . . ?
Fe1 N4 C3 C10 5.7(3) . . . . ?
Fe1 N4 C5 C4 176.19(12) . . . . ?
Fe1 N4 C5 C6 -4.7(3) . . . . ?
N4 C5 C6 C7 -179.60(19) . . . . ?
N5 C4 C5 N4 0.3(2) . . . . ?
N5 C4 C5 C6 -178.88(17) . . . . ?
N5 C4 C9 C8 179.0(2) . . . . ?
C3 N4 C5 C4 -0.6(2) . . . . ?
C3 N4 C5 C6 178.5(2) . . . . ?
C3 N5 C4 C5 0.1(2) . . . . ?
C3 N5 C4 C9 -179.3(2) . . . . ?
C4 N5 C3 N4 -0.5(2) . . . . ?
C4 N5 C3 C10 177.90(18) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C5 N4 C3 N5 0.7(2) . . . . ?
C5 N4 C3 C10 -177.62(18) . . . . ?
C5 C4 C9 C8 -0.3(3) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C7 C8 C9 C4 0.1(3) . . . . ?
C9 C4 C5 N4 179.81(18) . . . . ?
C9 C4 C5 C6 0.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2163999'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_audit_creation_date             2020-11-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H16 Cu N8 O2, 0.5(H2 O)'
_chemical_formula_sum            'C27 H17 Cu N8 O2.50'
_chemical_formula_weight         557.03
_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'
Cu Cu 0.3201 1.2651 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5557(6)
_cell_length_b                   11.9271(10)
_cell_length_c                   14.1205(11)
_cell_angle_alpha                80.696(3)
_cell_angle_beta                 83.397(3)
_cell_angle_gamma                72.522(3)
_cell_volume                     1194.80(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2879
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            63677
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.085
_diffrn_reflns_theta_min         2.474
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6608
_reflns_number_total             8229
_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       'APEX2 and SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_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    ?
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         8229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.097
_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)+(0.0337P)²+1.7711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1172
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5)
3.a Riding coordinates:
 O1W(H1WA,H1WB)
3.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C2(H2), C3(H3), C4(H4A), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14),
 C15(H15), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.57108(4) 0.64918(2) 0.34150(2) 0.01995(7) Uani 1 1 d . . . . .
O1 O 0.6689(3) 0.53459(16) 0.62005(12) 0.0330(4) Uani 1 1 d . . . . .
O2 O 0.0822(2) 0.94994(17) 0.32106(12) 0.0312(4) Uani 1 1 d . . . . .
N1 N 0.6889(3) 0.55404(16) 0.45334(13) 0.0205(3) Uani 1 1 d . . . . .
N2 N 0.7469(3) 0.51703(17) 0.27509(14) 0.0240(4) Uani 1 1 d . . . . .
N3 N 0.4400(2) 0.76069(16) 0.44043(12) 0.0189(3) Uani 1 1 d . . . . .
N4 N 0.3756(3) 0.95739(17) 0.26660(13) 0.0214(4) Uani 1 1 d . . . . .
H4 H 0.4910 0.9367 0.2832 0.026 Uiso 1 1 calc R . . . .
N8 N 0.3756(3) 0.70151(17) 0.24988(13) 0.0222(4) Uani 1 1 d . . . . .
N6 N 0.0697(3) 0.7317(3) 0.19209(16) 0.0406(6) Uani 1 1 d . . . . .
N7 N -0.2365(3) 0.7716(2) 0.28065(15) 0.0294(4) Uani 1 1 d . . . . .
C1 C 0.8249(3) 0.44937(19) 0.43739(16) 0.0218(4) Uani 1 1 d . . . . .
C2 C 0.9301(3) 0.3647(2) 0.50390(18) 0.0273(5) Uani 1 1 d . . . . .
H2 H 0.9101 0.3733 0.5703 0.033 Uiso 1 1 calc R . . . .
C3 C 1.0679(4) 0.2652(2) 0.4725(2) 0.0336(6) Uani 1 1 d . . . . .
H3 H 1.1385 0.2075 0.5190 0.040 Uiso 1 1 calc R . . . .
C4 C 1.1025(4) 0.2496(2) 0.3780(2) 0.0347(6) Uani 1 1 d . . . . .
H4A H 1.1970 0.1824 0.3594 0.042 Uiso 1 1 calc R . . . .
C5 C 0.9973(3) 0.3340(2) 0.30745(19) 0.0288(5) Uani 1 1 d . . . . .
C6 C 1.0226(4) 0.3276(2) 0.2078(2) 0.0378(6) Uani 1 1 d . . . . .
H6 H 1.1156 0.2633 0.1837 0.045 Uiso 1 1 calc R . . . .
C7 C 0.9133(4) 0.4140(3) 0.1454(2) 0.0384(6) Uani 1 1 d . . . . .
H7 H 0.9315 0.4107 0.0781 0.046 Uiso 1 1 calc R . . . .
C8 C 0.7739(4) 0.5074(2) 0.18235(18) 0.0315(5) Uani 1 1 d . . . . .
H8 H 0.6964 0.5656 0.1389 0.038 Uiso 1 1 calc R . . . .
C9 C 0.8574(3) 0.43256(19) 0.33843(17) 0.0229(4) Uani 1 1 d . . . . .
C10 C 0.6270(3) 0.5886(2) 0.53960(15) 0.0222(4) Uani 1 1 d . . . . .
C11 C 0.4899(3) 0.7105(2) 0.53025(15) 0.0209(4) Uani 1 1 d . . . . .
C12 C 0.3183(3) 0.86964(19) 0.42972(15) 0.0202(4) Uani 1 1 d . . . . .
C13 C 0.2466(3) 0.9325(2) 0.50670(16) 0.0260(5) Uani 1 1 d . . . . .
H13 H 0.1604 1.0092 0.4968 0.031 Uiso 1 1 calc R . . . .
C14 C 0.3013(4) 0.8828(2) 0.59799(17) 0.0303(5) Uani 1 1 d . . . . .
H14 H 0.2562 0.9254 0.6514 0.036 Uiso 1 1 calc R . . . .
C15 C 0.4237(3) 0.7692(2) 0.60978(16) 0.0280(5) Uani 1 1 d . . . . .
H15 H 0.4616 0.7321 0.6719 0.034 Uiso 1 1 calc R . . . .
C16 C 0.2474(3) 0.92734(19) 0.33233(15) 0.0206(4) Uani 1 1 d . . . . .
C17 C 0.3404(3) 1.01922(19) 0.17357(15) 0.0209(4) Uani 1 1 d . . . . .
C18 C 0.4645(3) 1.08691(19) 0.13251(15) 0.0216(4) Uani 1 1 d . . . . .
N5 N 0.6041(3) 1.08669(19) 0.18564(14) 0.0274(4) Uani 1 1 d . . . . .
C20 C 0.7172(4) 1.1499(3) 0.14713(19) 0.0343(6) Uani 1 1 d . . . . .
H20 H 0.8152 1.1502 0.1835 0.041 Uiso 1 1 calc R . . . .
C21 C 0.7009(4) 1.2170(3) 0.0551(2) 0.0380(6) Uani 1 1 d . . . . .
H21 H 0.7863 1.2608 0.0306 0.046 Uiso 1 1 calc R . . . .
C22 C 0.5613(4) 1.2181(2) 0.00199(18) 0.0332(6) Uani 1 1 d . . . . .
H22 H 0.5479 1.2634 -0.0600 0.040 Uiso 1 1 calc R . . . .
C23 C 0.4365(3) 1.1521(2) 0.03910(16) 0.0257(5) Uani 1 1 d . . . . .
C24 C 0.2897(4) 1.1477(2) -0.01160(17) 0.0308(5) Uani 1 1 d . . . . .
H24 H 0.2710 1.1907 -0.0742 0.037 Uiso 1 1 calc R . . . .
C25 C 0.1736(4) 1.0816(2) 0.02896(17) 0.0306(5) Uani 1 1 d . . . . .
H25 H 0.0748 1.0793 -0.0060 0.037 Uiso 1 1 calc R . . . .
C26 C 0.1980(3) 1.0166(2) 0.12203(17) 0.0263(5) Uani 1 1 d . . . . .
H26 H 0.1160 0.9712 0.1490 0.032 Uiso 1 1 calc R . . . .
C27 C 0.2278(3) 0.7147(2) 0.22829(15) 0.0228(4) Uani 1 1 d . . . . .
C29 C -0.0887(3) 0.7533(2) 0.24400(16) 0.0249(4) Uani 1 1 d . . . . .
O1W O 0.3778(10) 0.4335(7) 0.1830(4) 0.088(2) Uani 0.5 1 d . . P . .
H1WA H 0.4124 0.4468 0.1238 0.132 Uiso 0.5 1 d R . P . .
H1WB H 0.3698 0.5010 0.1982 0.132 Uiso 0.5 1 d R . P . .


_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 1.9263(18) . ?
Cu1 N2 2.015(2) . ?
Cu1 N3 2.0477(18) . ?
Cu1 N8 1.9671(19) . ?
Cu1 N7 2.359(2) 1_655 ?
O1 C10 1.237(3) . ?
O2 C16 1.219(3) . ?
N1 C1 1.390(3) . ?
N1 C10 1.337(3) . ?
N2 C8 1.320(3) . ?
N2 C9 1.374(3) . ?
N3 C11 1.356(3) . ?
N3 C12 1.345(3) . ?
N4 H4 0.8800 . ?
N4 C16 1.350(3) . ?
N4 C17 1.411(3) . ?
N8 C27 1.150(3) . ?
N6 C27 1.300(3) . ?
N6 C29 1.308(3) . ?
N7 Cu1 2.359(2) 1_455 ?
N7 C29 1.149(3) . ?
C1 C2 1.384(3) . ?
C1 C9 1.427(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.418(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.362(4) . ?
C4 H4A 0.9500 . ?
C4 C5 1.419(4) . ?
C5 C6 1.410(4) . ?
C5 C9 1.416(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.406(4) . ?
C8 H8 0.9500 . ?
C10 C11 1.507(3) . ?
C11 C15 1.384(3) . ?
C12 C13 1.386(3) . ?
C12 C16 1.514(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(4) . ?
C15 H15 0.9500 . ?
C17 C18 1.430(3) . ?
C17 C26 1.377(3) . ?
C18 N5 1.362(3) . ?
C18 C23 1.422(3) . ?
N5 C20 1.320(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.409(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.358(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.408(4) . ?
C23 C24 1.406(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.415(3) . ?
C26 H26 0.9500 . ?
O1W H1WA 0.8499 . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
O1W H1WB 0.8500 . ?

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 82.14(8) . . ?
N1 Cu1 N3 81.91(8) . . ?
N1 Cu1 N8 153.79(8) . . ?
N1 Cu1 N7 104.24(8) . 1_655 ?
N2 Cu1 N3 163.65(7) . . ?
N2 Cu1 N7 89.52(8) . 1_655 ?
N3 Cu1 N7 90.91(7) . 1_655 ?
N8 Cu1 N2 98.53(8) . . ?
N8 Cu1 N3 97.37(8) . . ?
N8 Cu1 N7 101.97(7) . 1_655 ?
C1 N1 Cu1 116.09(15) . . ?
C10 N1 Cu1 118.57(15) . . ?
C10 N1 C1 125.19(19) . . ?
C8 N2 Cu1 128.81(17) . . ?
C8 N2 C9 119.1(2) . . ?
C9 N2 Cu1 111.90(15) . . ?
C11 N3 Cu1 110.77(14) . . ?
C12 N3 Cu1 130.95(15) . . ?
C12 N3 C11 118.28(19) . . ?
C16 N4 H4 117.2 . . ?
C16 N4 C17 125.54(19) . . ?
C17 N4 H4 117.2 . . ?
C27 N8 Cu1 153.11(17) . . ?
C27 N6 C29 122.5(2) . . ?
C29 N7 Cu1 133.2(2) . 1_455 ?
N1 C1 C9 113.20(19) . . ?
C2 C1 N1 128.3(2) . . ?
C2 C1 C9 118.4(2) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(2) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4A 120.1 . . ?
C3 C4 C5 119.9(2) . . ?
C5 C4 H4A 120.1 . . ?
C6 C5 C4 124.7(2) . . ?
C6 C5 C9 117.0(2) . . ?
C9 C5 C4 118.2(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.2(3) . . ?
C8 C7 H7 120.4 . . ?
N2 C8 C7 122.4(2) . . ?
N2 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
N2 C9 C1 116.6(2) . . ?
N2 C9 C5 121.9(2) . . ?
C5 C9 C1 121.5(2) . . ?
O1 C10 N1 128.6(2) . . ?
O1 C10 C11 120.1(2) . . ?
N1 C10 C11 111.23(18) . . ?
N3 C11 C10 116.88(19) . . ?
N3 C11 C15 122.1(2) . . ?
C15 C11 C10 121.0(2) . . ?
N3 C12 C13 122.2(2) . . ?
N3 C12 C16 120.86(19) . . ?
C13 C12 C16 116.87(19) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.4(2) . . ?
C15 C14 H14 120.8 . . ?
C11 C15 C14 119.4(2) . . ?
C11 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
O2 C16 N4 125.5(2) . . ?
O2 C16 C12 119.20(19) . . ?
N4 C16 C12 115.12(19) . . ?
N4 C17 C18 116.06(19) . . ?
C26 C17 N4 124.1(2) . . ?
C26 C17 C18 119.9(2) . . ?
N5 C18 C17 118.04(19) . . ?
N5 C18 C23 122.9(2) . . ?
C23 C18 C17 119.1(2) . . ?
C20 N5 C18 117.5(2) . . ?
N5 C20 H20 118.1 . . ?
N5 C20 C21 123.8(3) . . ?
C21 C20 H20 118.1 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(2) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C18 117.0(2) . . ?
C24 C23 C18 119.7(2) . . ?
C24 C23 C22 123.3(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C17 C26 C25 120.1(2) . . ?
C17 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N8 C27 N6 172.4(2) . . ?
N7 C29 N6 172.4(3) . . ?
H1WA O1W H1WA 0.0 . . ?
H1WA O1W H1WB 97.8 . . ?
H1WA O1W H1WB 97.8 . . ?
H1WA O1W H1WB 97.8 . . ?
H1WB O1W H1WA 97.8 . . ?
H1WB O1W H1WB 0.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O1 0.95 2.36 2.936(3) 118.9 .
C26 H26 O2 0.95 2.39 2.903(3) 113.2 .

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
Cu1 N1 C1 C2 -179.62(19) . . . . ?
Cu1 N1 C1 C9 1.8(2) . . . . ?
Cu1 N1 C10 O1 171.5(2) . . . . ?
Cu1 N1 C10 C11 -8.9(2) . . . . ?
Cu1 N2 C8 C7 174.6(2) . . . . ?
Cu1 N2 C9 C1 2.5(2) . . . . ?
Cu1 N2 C9 C5 -177.18(17) . . . . ?
Cu1 N3 C11 C10 0.5(2) . . . . ?
Cu1 N3 C11 C15 178.46(18) . . . . ?
Cu1 N3 C12 C13 -178.83(17) . . . . ?
Cu1 N3 C12 C16 3.6(3) . . . . ?
O1 C10 C11 N3 -175.2(2) . . . . ?
O1 C10 C11 C15 6.8(3) . . . . ?
N1 C1 C2 C3 -177.7(2) . . . . ?
N1 C1 C9 N2 -2.8(3) . . . . ?
N1 C1 C9 C5 176.8(2) . . . . ?
N1 C10 C11 N3 5.2(3) . . . . ?
N1 C10 C11 C15 -172.8(2) . . . . ?
N3 C11 C15 C14 0.4(4) . . . . ?
N3 C12 C13 C14 0.3(4) . . . . ?
N3 C12 C16 O2 116.5(2) . . . . ?
N3 C12 C16 N4 -68.2(3) . . . . ?
N4 C17 C18 N5 -0.2(3) . . . . ?
N4 C17 C18 C23 -179.61(19) . . . . ?
N4 C17 C26 C25 -179.9(2) . . . . ?
C1 N1 C10 O1 -3.8(4) . . . . ?
C1 N1 C10 C11 175.78(19) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C1 C9 N2 178.4(2) . . . . ?
C2 C1 C9 C5 -1.9(3) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 179.2(3) . . . . ?
C3 C4 C5 C9 -0.3(4) . . . . ?
C4 C5 C6 C7 -180.0(3) . . . . ?
C4 C5 C9 N2 -178.7(2) . . . . ?
C4 C5 C9 C1 1.6(3) . . . . ?
C5 C6 C7 C8 -1.2(4) . . . . ?
C6 C5 C9 N2 1.8(3) . . . . ?
C6 C5 C9 C1 -177.9(2) . . . . ?
C6 C7 C8 N2 1.8(4) . . . . ?
C8 N2 C9 C1 178.4(2) . . . . ?
C8 N2 C9 C5 -1.3(3) . . . . ?
C9 N2 C8 C7 -0.5(4) . . . . ?
C9 C1 C2 C3 0.8(3) . . . . ?
C9 C5 C6 C7 -0.5(4) . . . . ?
C10 N1 C1 C2 -4.2(4) . . . . ?
C10 N1 C1 C9 177.2(2) . . . . ?
C10 C11 C15 C14 178.3(2) . . . . ?
C11 N3 C12 C13 1.5(3) . . . . ?
C11 N3 C12 C16 -176.07(19) . . . . ?
C12 N3 C11 C10 -179.80(18) . . . . ?
C12 N3 C11 C15 -1.8(3) . . . . ?
C12 C13 C14 C15 -1.7(4) . . . . ?
C13 C12 C16 O2 -61.1(3) . . . . ?
C13 C12 C16 N4 114.1(2) . . . . ?
C13 C14 C15 C11 1.4(4) . . . . ?
C16 N4 C17 C18 153.2(2) . . . . ?
C16 N4 C17 C26 -27.4(3) . . . . ?
C16 C12 C13 C14 177.9(2) . . . . ?
C17 N4 C16 O2 -0.5(4) . . . . ?
C17 N4 C16 C12 -175.38(19) . . . . ?
C17 C18 N5 C20 -179.7(2) . . . . ?
C17 C18 C23 C22 179.5(2) . . . . ?
C17 C18 C23 C24 -0.9(3) . . . . ?
C18 C17 C26 C25 -0.5(3) . . . . ?
C18 N5 C20 C21 0.2(4) . . . . ?
C18 C23 C24 C25 0.4(4) . . . . ?
N5 C18 C23 C22 0.2(3) . . . . ?
N5 C18 C23 C24 179.8(2) . . . . ?
N5 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C21 C22 C23 C18 0.2(4) . . . . ?
C21 C22 C23 C24 -179.4(3) . . . . ?
C22 C23 C24 C25 -180.0(2) . . . . ?
C23 C18 N5 C20 -0.4(3) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C17 0.0(4) . . . . ?
C26 C17 C18 N5 -179.7(2) . . . . ?
C26 C17 C18 C23 0.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_merabet_ma505_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2163998'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_audit_creation_date             2020-11-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.17(C120 H96 Cu6 N60)'
_chemical_formula_sum            'C20 H16 Cu N10'
_chemical_formula_weight         459.97
_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'
Cu Cu 0.3201 1.2651 '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      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                   12.2316(6)
_cell_length_b                   13.1085(7)
_cell_length_c                   18.7874(10)
_cell_angle_alpha                96.162(2)
_cell_angle_beta                 103.516(2)
_cell_angle_gamma                99.484(2)
_cell_volume                     2855.3(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    4369
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.599
_cell_measurement_theta_min      3.017
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            276637
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.066
_diffrn_reflns_theta_min         2.256
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6463
_reflns_number_total             19837
_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       'APEX2 and SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         19837
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+30.7526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1842
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 N20(H20), N22(H22), N24(H24), N26(H26), N28(H28), N30(H30), C17(H17),
 C18(H18), C19(H19), C20(H20A), C25(H25), C26(H26A), C27(H27), C28(H28A),
 C33(H33), C34(H34), C35(H35), C36(H36), C41(H41), C42(H42), C43(H43), C44(H44),
  C49(H49), C50(H50), C51(H51), C52(H52), C57(H57), C58(H58), C59(H59), C60(H60)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C38(H38A,H38B,
 H38C), C46(H46A,H46B,H46C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_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
Cu1 Cu 0.0000 0.0000 0.0000 0.00979(17) Uani 1 2 d S T P . .
Cu2 Cu 0.16668(6) 0.49996(6) 0.33334(4) 0.00999(11) Uani 1 1 d . . . . .
Cu3 Cu 0.66669(6) 0.99998(6) 0.33333(4) 0.01000(10) Uani 1 1 d . . . . .
Cu4 Cu 0.5000 0.5000 0.0000 0.00992(17) Uani 1 2 d S T P . .
N1 N 0.0204(4) 0.1428(4) 0.0668(3) 0.0130(9) Uani 1 1 d . . . . .
N2 N 0.0526(4) 0.3342(3) 0.1032(2) 0.0140(8) Uani 1 1 d . . . . .
N3 N 0.1607(4) 0.4311(3) 0.2262(3) 0.0128(8) Uani 1 1 d . . . . .
N4 N 0.0707(4) 0.3568(4) 0.3423(3) 0.0122(9) Uani 1 1 d . . . . .
N5 N 0.0114(4) 0.1657(4) 0.3327(3) 0.0143(9) Uani 1 1 d . . . . .
N6 N -0.1887(4) 0.0690(4) 0.3018(3) 0.0126(9) Uani 1 1 d . . . . .
N7 N 0.2632(4) 0.6433(4) 0.3246(3) 0.0129(8) Uani 1 1 d . . . . .
N8 N 0.3215(4) 0.8344(4) 0.3341(3) 0.0129(9) Uani 1 1 d . . . . .
N9 N 0.5219(4) 0.9308(3) 0.3651(3) 0.0122(8) Uani 1 1 d . . . . .
N10 N 0.6871(4) 1.1433(3) 0.4004(2) 0.0131(8) Uani 1 1 d . . . . .
N11 N 0.7193(4) 1.3348(4) 0.4365(3) 0.0130(9) Uani 1 1 d . . . . .
N12 N 0.8275(4) 1.4308(4) 0.5601(3) 0.0128(9) Uani 1 1 d . . . . .
N13 N 0.6463(4) 0.8569(4) 0.2661(2) 0.0130(8) Uani 1 1 d . . . . .
N14 N 0.6140(4) 0.6659(4) 0.2301(3) 0.0146(9) Uani 1 1 d . . . . .
N15 N 0.5058(4) 0.5691(3) 0.1070(2) 0.0129(8) Uani 1 1 d . . . . .
N16 N 0.4040(4) 0.3572(4) 0.0088(2) 0.0138(8) Uani 1 1 d . . . . .
N17 N 0.3446(4) 0.1654(3) -0.0009(3) 0.0143(9) Uani 1 1 d . . . . .
N18 N 0.1441(4) 0.0691(4) -0.0318(3) 0.0132(8) Uani 1 1 d . . . . .
N19 N 0.1120(4) -0.0590(3) 0.0823(2) 0.0100(7) Uani 1 1 d . . . . .
N20 N 0.2031(4) -0.0961(4) 0.1908(2) 0.0125(8) Uani 1 1 d . . . . .
H20 H 0.2191 -0.1013 0.2383 0.015 Uiso 1 1 calc R . . . .
N21 N 0.3134(4) 0.4414(3) 0.3805(2) 0.0094(8) Uani 1 1 d . . . . .
N22 N 0.4887(4) 0.4038(4) 0.4055(3) 0.0110(8) Uani 1 1 d . . . . .
H22 H 0.5575 0.3983 0.4008 0.013 Uiso 1 1 calc R . . . .
N23 N 0.0200(4) 0.5587(4) 0.2859(2) 0.0094(8) Uani 1 1 d . . . . .
N24 N -0.1549(4) 0.5962(4) 0.2616(2) 0.0137(8) Uani 1 1 d . . . . .
H24 H -0.2234 0.6017 0.2668 0.016 Uiso 1 1 calc R . . . .
N25 N 0.5549(4) 1.0588(3) 0.2513(2) 0.0076(8) Uani 1 1 d . . . . .
N26 N 0.4638(4) 1.0959(4) 0.1429(2) 0.0124(8) Uani 1 1 d . . . . .
H26 H 0.4473 1.1009 0.0954 0.015 Uiso 1 1 calc R . . . .
N27 N 0.7788(3) 0.9417(3) 0.4155(2) 0.0104(8) Uani 1 1 d . . . . .
N28 N 0.8697(4) 0.9033(4) 0.5238(3) 0.0128(8) Uani 1 1 d . . . . .
H28 H 0.8861 0.8977 0.5712 0.015 Uiso 1 1 calc R . . . .
N29 N 0.6470(4) 0.4413(3) 0.0471(2) 0.0098(7) Uani 1 1 d . . . . .
N30 N 0.8215(4) 0.4038(4) 0.0718(3) 0.0122(8) Uani 1 1 d . . . . .
H30 H 0.8903 0.3988 0.0670 0.015 Uiso 1 1 calc R . . . .
C1 C 0.0386(4) 0.2320(4) 0.0875(3) 0.0098(9) Uani 1 1 d . . . . .
C2 C 0.1113(4) 0.3811(4) 0.1692(3) 0.0105(9) Uani 1 1 d . . . . .
C3 C 0.0377(4) 0.2672(4) 0.3363(3) 0.0100(9) Uani 1 1 d . . . . .
C4 C -0.0963(4) 0.1185(4) 0.3158(3) 0.0106(9) Uani 1 1 d . . . . .
C5 C 0.2962(4) 0.7322(4) 0.3302(3) 0.0108(9) Uani 1 1 d . . . . .
C6 C 0.4304(4) 0.8812(4) 0.3514(3) 0.0103(9) Uani 1 1 d . . . . .
C7 C 0.7055(4) 1.2330(4) 0.4205(3) 0.0112(9) Uani 1 1 d . . . . .
C8 C 0.7781(4) 1.3811(4) 0.5031(3) 0.0112(9) Uani 1 1 d . . . . .
C9 C 0.6278(4) 0.7679(4) 0.2466(3) 0.0102(9) Uani 1 1 d . . . . .
C10 C 0.5547(4) 0.6186(4) 0.1635(3) 0.0102(9) Uani 1 1 d . . . . .
C11 C 0.3712(4) 0.2679(4) 0.0034(3) 0.0108(9) Uani 1 1 d . . . . .
C12 C 0.2367(4) 0.1189(4) -0.0179(3) 0.0112(9) Uani 1 1 d . . . . .
C13 C 0.1138(4) -0.0574(4) 0.1530(3) 0.0111(9) Uani 1 1 d . . . . .
C14 C 0.0293(5) -0.0220(5) 0.1909(3) 0.0155(10) Uani 1 1 d . . . . .
H14A H 0.0047 0.0389 0.1709 0.023 Uiso 1 1 calc GR . . . .
H14B H 0.0650 -0.0029 0.2442 0.023 Uiso 1 1 calc GR . . . .
H14C H -0.0375 -0.0788 0.1827 0.023 Uiso 1 1 calc GR . . . .
C15 C 0.2644(4) -0.1262(4) 0.1411(3) 0.0116(9) Uani 1 1 d . U . . .
C16 C 0.2062(4) -0.1024(4) 0.0730(3) 0.0104(9) Uani 1 1 d . . . . .
C17 C 0.2456(4) -0.1250(4) 0.0098(3) 0.0104(10) Uani 1 1 d . . . . .
H17 H 0.2074 -0.1105 -0.0371 0.012 Uiso 1 1 calc R . . . .
C18 C 0.3428(4) -0.1695(4) 0.0181(3) 0.0168(9) Uani 1 1 d . . . . .
H18 H 0.3714 -0.1855 -0.0238 0.020 Uiso 1 1 calc R . . . .
C19 C 0.3993(5) -0.1914(5) 0.0873(3) 0.0156(11) Uani 1 1 d . . . . .
H19 H 0.4658 -0.2212 0.0912 0.019 Uiso 1 1 calc R . . . .
C20 C 0.3608(5) -0.1706(5) 0.1499(3) 0.0148(10) Uani 1 1 d . . . . .
H20A H 0.3987 -0.1860 0.1966 0.018 Uiso 1 1 calc R . . . .
C21 C 0.4093(4) 0.4430(4) 0.3581(3) 0.0099(10) Uani 1 1 d . . . . .
C22 C 0.4317(5) 0.4781(4) 0.2894(3) 0.0158(10) Uani 1 1 d . . . . .
H22A H 0.4046 0.4193 0.2486 0.024 Uiso 1 1 calc GR . . . .
H22B H 0.5143 0.5031 0.2970 0.024 Uiso 1 1 calc GR . . . .
H22C H 0.3911 0.5349 0.2772 0.024 Uiso 1 1 calc GR . . . .
C23 C 0.4422(4) 0.3742(4) 0.4617(3) 0.0124(9) Uani 1 1 d . . . . .
C24 C 0.3320(4) 0.3980(4) 0.4464(3) 0.0117(9) Uani 1 1 d . . . . .
C25 C 0.2620(4) 0.3751(4) 0.4937(3) 0.0144(9) Uani 1 1 d . . . . .
H25 H 0.1868 0.3897 0.4839 0.017 Uiso 1 1 calc R . . . .
C26 C 0.3047(5) 0.3305(4) 0.5554(3) 0.0149(10) Uani 1 1 d . . . . .
H26A H 0.2580 0.3143 0.5882 0.018 Uiso 1 1 calc R . . . .
C27 C 0.4164(5) 0.3089(4) 0.5705(3) 0.0174(11) Uani 1 1 d . . . . .
H27 H 0.4437 0.2792 0.6136 0.021 Uiso 1 1 calc R . . . .
C28 C 0.4870(5) 0.3296(5) 0.5242(3) 0.0133(11) Uani 1 1 d . . . . .
H28A H 0.5620 0.3145 0.5340 0.016 Uiso 1 1 calc R . . . .
C29 C -0.0754(4) 0.5569(4) 0.3087(3) 0.0123(9) Uani 1 1 d . . . . .
C30 C -0.0971(5) 0.5217(5) 0.3775(3) 0.0144(10) Uani 1 1 d . . . . .
H30A H -0.0582 0.4634 0.3886 0.022 Uiso 1 1 calc GR . . . .
H30B H -0.1797 0.4987 0.3707 0.022 Uiso 1 1 calc GR . . . .
H30C H -0.0675 0.5798 0.4187 0.022 Uiso 1 1 calc GR . . . .
C31 C 0.0011(4) 0.6023(4) 0.2204(3) 0.0090(9) Uani 1 1 d . . . . .
C32 C -0.1098(4) 0.6261(4) 0.2039(3) 0.0118(9) Uani 1 1 d . . . . .
C33 C -0.1533(5) 0.6705(4) 0.1427(3) 0.0151(10) Uani 1 1 d . . . . .
H33 H -0.2280 0.6862 0.1335 0.018 Uiso 1 1 calc R . . . .
C34 C -0.0840(5) 0.6912(5) 0.0952(3) 0.0160(11) Uani 1 1 d . . . . .
H34 H -0.1119 0.7206 0.0521 0.019 Uiso 1 1 calc R . . . .
C35 C 0.0271(5) 0.6692(4) 0.1100(3) 0.0152(10) Uani 1 1 d . . . . .
H35 H 0.0733 0.6846 0.0768 0.018 Uiso 1 1 calc R . . . .
C36 C 0.0715(5) 0.6249(4) 0.1727(3) 0.0119(10) Uani 1 1 d . . . . .
H36 H 0.1468 0.6107 0.1825 0.014 Uiso 1 1 calc R . . . .
C37 C 0.5533(5) 1.0572(4) 0.1802(3) 0.0091(10) Uani 1 1 d . . . . .
C38 C 0.6370(5) 1.0220(5) 0.1423(3) 0.0156(10) Uani 1 1 d . . . . .
H38A H 0.7033 1.0790 0.1500 0.023 Uiso 1 1 calc GR . . . .
H38B H 0.6008 1.0021 0.0892 0.023 Uiso 1 1 calc GR . . . .
H38C H 0.6622 0.9615 0.1627 0.023 Uiso 1 1 calc GR . . . .
C39 C 0.4617(4) 1.1025(4) 0.2609(3) 0.0096(9) Uani 1 1 d . . . . .
C40 C 0.4032(4) 1.1258(4) 0.1924(3) 0.0107(9) Uani 1 1 d . U . . .
C41 C 0.3061(5) 1.1703(4) 0.1833(3) 0.0150(10) Uani 1 1 d . . . . .
H41 H 0.2685 1.1857 0.1366 0.018 Uiso 1 1 calc R . . . .
C42 C 0.2668(5) 1.1909(4) 0.2460(3) 0.0168(10) Uani 1 1 d . . . . .
H42 H 0.2002 1.2206 0.2422 0.020 Uiso 1 1 calc R . . . .
C43 C 0.3237(5) 1.1687(4) 0.3151(3) 0.0126(10) Uani 1 1 d . . . . .
H43 H 0.2951 1.1841 0.3570 0.015 Uiso 1 1 calc R . . . .
C44 C 0.4210(4) 1.1248(4) 0.3233(3) 0.0139(9) Uani 1 1 d . . . . .
H44 H 0.4590 1.1102 0.3702 0.017 Uiso 1 1 calc R . . . .
C45 C 0.7803(4) 0.9424(4) 0.4867(3) 0.0120(9) Uani 1 1 d . . . . .
C46 C 0.6960(5) 0.9783(4) 0.5241(3) 0.0145(10) Uani 1 1 d . . . . .
H46A H 0.6643 1.0331 0.4994 0.022 Uiso 1 1 calc GR . . . .
H46B H 0.7342 1.0063 0.5761 0.022 Uiso 1 1 calc GR . . . .
H46C H 0.6339 0.9192 0.5215 0.022 Uiso 1 1 calc GR . . . .
C47 C 0.9302(4) 0.8741(4) 0.4743(3) 0.0119(9) Uani 1 1 d . . . . .
C48 C 0.8727(4) 0.8975(4) 0.4062(3) 0.0103(9) Uani 1 1 d . . . . .
C49 C 0.9122(5) 0.8748(4) 0.3431(3) 0.0125(10) Uani 1 1 d . . . . .
H49 H 0.8739 0.8888 0.2961 0.015 Uiso 1 1 calc R . . . .
C50 C 1.0095(5) 0.8309(4) 0.3521(3) 0.0135(10) Uani 1 1 d . . . . .
H50 H 1.0383 0.8156 0.3103 0.016 Uiso 1 1 calc R . . . .
C51 C 1.0665(5) 0.8084(4) 0.4205(3) 0.0163(10) Uani 1 1 d . . . . .
H51 H 1.1326 0.7780 0.4240 0.020 Uiso 1 1 calc R . . . .
C52 C 1.0279(5) 0.8300(4) 0.4835(3) 0.0166(10) Uani 1 1 d . . . . .
H52 H 1.0662 0.8155 0.5304 0.020 Uiso 1 1 calc R . . . .
C53 C 0.7419(4) 0.4421(4) 0.0247(3) 0.0108(9) Uani 1 1 d . . . . .
C54 C 0.7643(5) 0.4780(4) -0.0439(3) 0.0154(10) Uani 1 1 d . . . . .
H54A H 0.7337 0.4206 -0.0855 0.023 Uiso 1 1 calc GR . . . .
H54B H 0.8472 0.4997 -0.0371 0.023 Uiso 1 1 calc GR . . . .
H54C H 0.7269 0.5373 -0.0544 0.023 Uiso 1 1 calc GR . . . .
C55 C 0.7760(4) 0.3741(4) 0.1286(3) 0.0098(9) Uani 1 1 d . . . . .
C56 C 0.6659(4) 0.3972(4) 0.1129(3) 0.0099(9) Uani 1 1 d . . . . .
C57 C 0.5947(5) 0.3753(4) 0.1601(3) 0.0103(10) Uani 1 1 d . . . . .
H57 H 0.5196 0.3902 0.1501 0.012 Uiso 1 1 calc R . . . .
C58 C 0.6381(5) 0.3310(4) 0.2222(3) 0.0131(10) Uani 1 1 d . . . . .
H58 H 0.5916 0.3156 0.2552 0.016 Uiso 1 1 calc R . . . .
C59 C 0.7489(5) 0.3085(4) 0.2372(3) 0.0162(10) Uani 1 1 d . . . . .
H59 H 0.7755 0.2780 0.2800 0.019 Uiso 1 1 calc R . . . .
C60 C 0.8210(4) 0.3301(4) 0.1907(3) 0.0164(9) Uani 1 1 d . . . . .
H60 H 0.8962 0.3157 0.2007 0.020 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 2.082(4) . ?
Cu1 N1 2.082(4) 2 ?
Cu1 N18 2.090(4) . ?
Cu1 N18 2.090(4) 2 ?
Cu1 N19 2.117(4) . ?
Cu1 N19 2.117(4) 2 ?
Cu2 N3 2.095(5) . ?
Cu2 N4 2.088(5) . ?
Cu2 N7 2.092(5) . ?
Cu2 N12 2.088(5) 2_676 ?
Cu2 N21 2.110(4) . ?
Cu2 N23 2.112(5) . ?
Cu3 N6 2.092(5) 1_665 ?
Cu3 N9 2.096(4) . ?
Cu3 N10 2.090(4) . ?
Cu3 N13 2.089(5) . ?
Cu3 N25 2.111(5) . ?
Cu3 N27 2.110(4) . ?
Cu4 N15 2.094(4) 2_665 ?
Cu4 N15 2.094(4) . ?
Cu4 N16 2.084(4) 2_665 ?
Cu4 N16 2.084(4) . ?
Cu4 N29 2.114(4) 2_665 ?
Cu4 N29 2.114(4) . ?
N1 C1 1.159(7) . ?
N2 C1 1.314(6) . ?
N2 C2 1.307(6) . ?
N3 C2 1.166(7) . ?
N4 C3 1.161(7) . ?
N5 C3 1.307(7) . ?
N5 C4 1.309(7) . ?
N6 Cu3 2.092(5) 1_445 ?
N6 C4 1.162(7) . ?
N7 C5 1.154(7) . ?
N8 C5 1.315(7) . ?
N8 C6 1.320(6) . ?
N9 C6 1.155(6) . ?
N10 C7 1.163(7) . ?
N11 C7 1.310(7) . ?
N11 C8 1.313(7) . ?
N12 Cu2 2.088(5) 2_676 ?
N12 C8 1.164(7) . ?
N13 C9 1.153(7) . ?
N14 C9 1.314(7) . ?
N14 C10 1.318(7) . ?
N15 C10 1.154(7) . ?
N16 C11 1.159(6) . ?
N17 C11 1.318(6) . ?
N17 C12 1.308(6) . ?
N18 C12 1.165(7) . ?
N19 C13 1.321(6) . ?
N19 C16 1.403(7) . ?
N20 H20 0.8800 . ?
N20 C13 1.361(7) . ?
N20 C15 1.392(7) . ?
N21 C21 1.334(7) . ?
N21 C24 1.402(6) . ?
N22 H22 0.8800 . ?
N22 C21 1.363(7) . ?
N22 C23 1.374(7) . ?
N23 C29 1.332(7) . ?
N23 C31 1.398(7) . ?
N24 H24 0.8800 . ?
N24 C29 1.361(7) . ?
N24 C32 1.390(7) . ?
N25 C37 1.328(7) . ?
N25 C39 1.396(7) . ?
N26 H26 0.8800 . ?
N26 C37 1.359(7) . ?
N26 C40 1.381(7) . ?
N27 C45 1.333(6) . ?
N27 C48 1.406(7) . ?
N28 H28 0.8800 . ?
N28 C45 1.359(7) . ?
N28 C47 1.378(7) . ?
N29 C53 1.322(6) . ?
N29 C56 1.407(7) . ?
N30 H30 0.8800 . ?
N30 C53 1.354(7) . ?
N30 C55 1.377(7) . ?
C13 C14 1.492(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.404(7) . ?
C15 C20 1.384(8) . ?
C16 C17 1.404(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.405(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.485(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.404(7) . ?
C23 C28 1.404(8) . ?
C24 C25 1.395(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(7) . ?
C26 H26A 0.9500 . ?
C26 C27 1.411(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.484(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.413(7) . ?
C31 C36 1.402(7) . ?
C32 C33 1.379(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.407(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.403(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.482(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9801 . ?
C38 H38C 0.9800 . ?
C39 C40 1.409(7) . ?
C39 C44 1.399(7) . ?
C40 C41 1.391(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.407(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.485(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.401(7) . ?
C47 C52 1.395(8) . ?
C48 C49 1.402(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.397(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.393(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.488(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.399(7) . ?
C55 C60 1.394(7) . ?
C56 C57 1.400(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.392(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.405(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.397(7) . ?
C60 H60 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 180.0 . 2 ?
N1 Cu1 N18 85.75(18) . . ?
N1 Cu1 N18 94.25(18) . 2 ?
N1 Cu1 N18 94.25(18) 2 . ?
N1 Cu1 N18 85.75(18) 2 2 ?
N1 Cu1 N19 93.34(17) . . ?
N1 Cu1 N19 93.34(17) 2 2 ?
N1 Cu1 N19 86.66(17) 2 . ?
N1 Cu1 N19 86.66(17) . 2 ?
N18 Cu1 N18 180.0 2 . ?
N18 Cu1 N19 92.14(17) . 2 ?
N18 Cu1 N19 87.85(17) 2 2 ?
N18 Cu1 N19 87.85(17) . . ?
N18 Cu1 N19 92.15(17) 2 . ?
N19 Cu1 N19 180.0 . 2 ?
N3 Cu2 N21 92.42(17) . . ?
N3 Cu2 N23 87.48(18) . . ?
N4 Cu2 N3 86.00(18) . . ?
N4 Cu2 N12 94.19(18) . 2_676 ?
N4 Cu2 N21 86.67(18) . . ?
N4 Cu2 N23 93.42(18) . . ?
N7 Cu2 N3 94.08(18) . . ?
N7 Cu2 N4 179.8(2) . . ?
N7 Cu2 N12 85.73(18) . 2_676 ?
N7 Cu2 N21 93.17(17) . . ?
N7 Cu2 N23 86.75(18) . . ?
N12 Cu2 N3 179.7(2) 2_676 . ?
N12 Cu2 N21 87.79(18) 2_676 . ?
N12 Cu2 N23 92.31(18) 2_676 . ?
N23 Cu2 N21 179.9(2) . . ?
N6 Cu3 N25 92.33(18) 1_665 . ?
N6 Cu3 N27 87.54(17) 1_665 . ?
N9 Cu3 N6 179.9(2) . 1_665 ?
N9 Cu3 N10 94.14(18) . . ?
N9 Cu3 N25 87.74(18) . . ?
N9 Cu3 N27 92.39(17) . . ?
N10 Cu3 N6 85.83(18) . 1_665 ?
N10 Cu3 N25 86.67(18) . . ?
N10 Cu3 N27 93.16(18) . . ?
N13 Cu3 N6 94.10(18) . 1_665 ?
N13 Cu3 N9 85.93(18) . . ?
N13 Cu3 N10 179.9(2) . . ?
N13 Cu3 N25 93.20(18) . . ?
N13 Cu3 N27 86.97(17) . . ?
N25 Cu3 N27 179.8(2) . . ?
N15 Cu4 N15 180.0 . 2_665 ?
N15 Cu4 N29 87.78(17) 2_665 2_665 ?
N15 Cu4 N29 92.22(17) 2_665 . ?
N15 Cu4 N29 92.22(17) . 2_665 ?
N15 Cu4 N29 87.78(17) . . ?
N16 Cu4 N15 94.10(17) . . ?
N16 Cu4 N15 94.10(17) 2_665 2_665 ?
N16 Cu4 N15 85.90(17) . 2_665 ?
N16 Cu4 N15 85.90(17) 2_665 . ?
N16 Cu4 N16 180.0 2_665 . ?
N16 Cu4 N29 86.80(17) 2_665 2_665 ?
N16 Cu4 N29 86.80(17) . . ?
N16 Cu4 N29 93.20(17) . 2_665 ?
N16 Cu4 N29 93.20(17) 2_665 . ?
N29 Cu4 N29 180.0 2_665 . ?
C1 N1 Cu1 161.7(4) . . ?
C2 N2 C1 119.3(5) . . ?
C2 N3 Cu2 151.5(4) . . ?
C3 N4 Cu2 160.8(4) . . ?
C3 N5 C4 119.9(5) . . ?
C4 N6 Cu3 151.4(4) . 1_445 ?
C5 N7 Cu2 161.1(4) . . ?
C6 N8 C5 118.7(5) . . ?
C6 N9 Cu3 151.6(4) . . ?
C7 N10 Cu3 161.0(4) . . ?
C8 N11 C7 119.1(5) . . ?
C8 N12 Cu2 151.5(4) . 2_676 ?
C9 N13 Cu3 160.4(4) . . ?
C9 N14 C10 119.8(5) . . ?
C10 N15 Cu4 151.5(4) . . ?
C11 N16 Cu4 161.0(4) . . ?
C12 N17 C11 119.5(5) . . ?
C12 N18 Cu1 151.5(4) . . ?
C13 N19 Cu1 128.4(3) . . ?
C13 N19 C16 105.5(4) . . ?
C16 N19 Cu1 125.9(3) . . ?
C13 N20 H20 126.4 . . ?
C13 N20 C15 107.8(4) . . ?
C15 N20 H20 125.8 . . ?
C21 N21 Cu2 128.5(4) . . ?
C21 N21 C24 105.6(4) . . ?
C24 N21 Cu2 125.8(3) . . ?
C21 N22 H22 125.9 . . ?
C21 N22 C23 107.9(5) . . ?
C23 N22 H22 126.2 . . ?
C29 N23 Cu2 128.1(4) . . ?
C29 N23 C31 105.7(4) . . ?
C31 N23 Cu2 126.2(3) . . ?
C29 N24 H24 126.0 . . ?
C29 N24 C32 108.7(4) . . ?
C32 N24 H24 125.3 . . ?
C37 N25 Cu3 128.4(4) . . ?
C37 N25 C39 105.8(4) . . ?
C39 N25 Cu3 125.8(3) . . ?
C37 N26 H26 125.8 . . ?
C37 N26 C40 108.2(4) . . ?
C40 N26 H26 126.0 . . ?
C45 N27 Cu3 128.7(4) . . ?
C45 N27 C48 105.3(4) . . ?
C48 N27 Cu3 126.0(3) . . ?
C45 N28 H28 125.7 . . ?
C45 N28 C47 108.2(4) . . ?
C47 N28 H28 126.1 . . ?
C53 N29 Cu4 128.8(4) . . ?
C53 N29 C56 105.2(4) . . ?
C56 N29 Cu4 125.9(3) . . ?
C53 N30 H30 125.8 . . ?
C53 N30 C55 108.2(4) . . ?
C55 N30 H30 126.0 . . ?
N1 C1 N2 173.3(6) . . ?
N3 C2 N2 173.8(6) . . ?
N4 C3 N5 174.1(6) . . ?
N6 C4 N5 174.4(6) . . ?
N7 C5 N8 173.4(6) . . ?
N9 C6 N8 173.4(6) . . ?
N10 C7 N11 174.0(6) . . ?
N12 C8 N11 173.7(6) . . ?
N13 C9 N14 174.6(6) . . ?
N15 C10 N14 173.8(6) . . ?
N16 C11 N17 174.4(5) . . ?
N18 C12 N17 173.7(6) . . ?
N19 C13 N20 112.4(4) . . ?
N19 C13 C14 127.0(5) . . ?
N20 C13 C14 120.6(5) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.0 . . ?
C13 C14 H14C 109.9 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N20 C15 C16 104.8(5) . . ?
N20 C15 C20 131.8(5) . . ?
C20 C15 C16 123.3(5) . . ?
N19 C16 C15 109.5(4) . . ?
N19 C16 C17 131.1(5) . . ?
C15 C16 C17 119.4(5) . . ?
C16 C17 H17 121.7 . . ?
C18 C17 C16 117.7(5) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.3(5) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 121.8(5) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C19 116.5(5) . . ?
C15 C20 H20A 121.6 . . ?
C19 C20 H20A 121.9 . . ?
N21 C21 N22 111.8(5) . . ?
N21 C21 C22 127.0(5) . . ?
N22 C21 C22 121.2(5) . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.9 . . ?
C21 C22 H22C 108.8 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N22 C23 C24 106.0(5) . . ?
N22 C23 C28 131.2(5) . . ?
C28 C23 C24 122.8(5) . . ?
C23 C24 N21 108.8(4) . . ?
C25 C24 N21 131.7(5) . . ?
C25 C24 C23 119.5(5) . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 118.4(5) . . ?
C26 C25 H25 121.2 . . ?
C25 C26 H26A 119.3 . . ?
C25 C26 C27 121.2(5) . . ?
C27 C26 H26A 119.5 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.7(5) . . ?
C28 C27 H27 119.0 . . ?
C23 C28 H28A 121.5 . . ?
C27 C28 C23 116.4(5) . . ?
C27 C28 H28A 122.1 . . ?
N23 C29 N24 111.6(5) . . ?
N23 C29 C30 126.9(5) . . ?
N24 C29 C30 121.4(5) . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.1 . . ?
C29 C30 H30C 109.8 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N23 C31 C32 109.8(4) . . ?
N23 C31 C36 131.4(5) . . ?
C36 C31 C32 118.9(5) . . ?
N24 C32 C31 104.3(4) . . ?
N24 C32 C33 132.3(5) . . ?
C33 C32 C31 123.4(5) . . ?
C32 C33 H33 121.6 . . ?
C32 C33 C34 117.4(5) . . ?
C34 C33 H33 120.9 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 120.8(5) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.5(5) . . ?
C36 C35 H35 119.1 . . ?
C31 C36 H36 121.0 . . ?
C35 C36 C31 117.9(5) . . ?
C35 C36 H36 121.1 . . ?
N25 C37 N26 111.8(5) . . ?
N25 C37 C38 127.2(5) . . ?
N26 C37 C38 120.9(5) . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 110.0 . . ?
C37 C38 H38C 109.1 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N25 109.1(4) . . ?
C44 C39 N25 131.8(5) . . ?
C44 C39 C40 119.0(5) . . ?
N26 C40 C39 105.1(5) . . ?
N26 C40 C41 131.6(5) . . ?
C41 C40 C39 123.3(5) . . ?
C40 C41 H41 121.7 . . ?
C42 C41 C40 116.6(5) . . ?
C42 C41 H41 121.7 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.2(5) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.5(5) . . ?
C44 C43 H43 119.4 . . ?
C39 C44 H44 120.6 . . ?
C43 C44 C39 118.3(5) . . ?
C43 C44 H44 121.1 . . ?
N27 C45 N28 111.9(5) . . ?
N27 C45 C46 126.4(5) . . ?
N28 C45 C46 121.7(5) . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.4 . . ?
C45 C46 H46C 109.1 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N28 C47 C48 105.5(5) . . ?
C52 C47 N28 131.4(5) . . ?
C52 C47 C48 123.1(5) . . ?
N27 C48 C47 109.1(4) . . ?
N27 C48 C49 131.1(5) . . ?
C49 C48 C47 119.7(5) . . ?
C48 C49 H49 121.1 . . ?
C50 C49 C48 117.3(5) . . ?
C50 C49 H49 121.6 . . ?
C49 C50 H50 118.8 . . ?
C49 C50 C51 122.5(5) . . ?
C51 C50 H50 118.7 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.9(5) . . ?
C52 C51 H51 119.3 . . ?
C47 C52 C51 116.5(5) . . ?
C47 C52 H52 121.9 . . ?
C51 C52 H52 121.6 . . ?
N29 C53 N30 112.3(5) . . ?
N29 C53 C54 126.6(5) . . ?
N30 C53 C54 121.1(5) . . ?
C53 C54 H54A 109.0 . . ?
C53 C54 H54B 109.4 . . ?
C53 C54 H54C 110.0 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N30 C55 C56 105.3(5) . . ?
N30 C55 C60 131.6(5) . . ?
C56 C55 C60 123.1(5) . . ?
N29 C56 C55 109.1(4) . . ?
C57 C56 N29 130.7(5) . . ?
C57 C56 C55 120.2(5) . . ?
C56 C57 H57 121.7 . . ?
C56 C57 C58 117.4(5) . . ?
C58 C57 H57 120.9 . . ?
C57 C58 H58 119.4 . . ?
C57 C58 C59 121.6(5) . . ?
C59 C58 H58 119.0 . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 121.5(5) . . ?
C60 C59 H59 118.8 . . ?
C55 C60 H60 121.9 . . ?
C59 C60 C55 116.1(5) . . ?
C59 C60 H60 122.0 . . ?

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
Cu1 N19 C13 N20 -175.7(3) . . . . ?
Cu1 N19 C13 C14 6.3(8) . . . . ?
Cu1 N19 C16 C15 176.0(3) . . . . ?
Cu1 N19 C16 C17 -5.2(8) . . . . ?
Cu2 N21 C21 N22 176.0(3) . . . . ?
Cu2 N21 C21 C22 -6.4(8) . . . . ?
Cu2 N21 C24 C23 -176.3(3) . . . . ?
Cu2 N21 C24 C25 5.1(8) . . . . ?
Cu2 N23 C29 N24 -176.1(3) . . . . ?
Cu2 N23 C29 C30 6.2(8) . . . . ?
Cu2 N23 C31 C32 176.0(3) . . . . ?
Cu2 N23 C31 C36 -4.5(8) . . . . ?
Cu3 N25 C37 N26 175.6(3) . . . . ?
Cu3 N25 C37 C38 -6.2(8) . . . . ?
Cu3 N25 C39 C40 -175.8(3) . . . . ?
Cu3 N25 C39 C44 4.1(8) . . . . ?
Cu3 N27 C45 N28 -176.3(3) . . . . ?
Cu3 N27 C45 C46 5.0(7) . . . . ?
Cu3 N27 C48 C47 176.4(3) . . . . ?
Cu3 N27 C48 C49 -4.4(8) . . . . ?
Cu4 N29 C53 N30 175.6(3) . . . . ?
Cu4 N29 C53 C54 -5.3(7) . . . . ?
Cu4 N29 C56 C55 -175.9(3) . . . . ?
Cu4 N29 C56 C57 4.2(8) . . . . ?
N19 C16 C17 C18 -179.5(5) . . . . ?
N20 C15 C16 N19 0.0(5) . . . . ?
N20 C15 C16 C17 -179.0(5) . . . . ?
N20 C15 C20 C19 179.5(5) . . . . ?
N21 C24 C25 C26 179.3(5) . . . . ?
N22 C23 C24 N21 0.3(6) . . . . ?
N22 C23 C24 C25 179.0(4) . . . . ?
N22 C23 C28 C27 -179.8(5) . . . . ?
N23 C31 C32 N24 0.5(6) . . . . ?
N23 C31 C32 C33 179.7(5) . . . . ?
N23 C31 C36 C35 179.8(5) . . . . ?
N24 C32 C33 C34 179.7(5) . . . . ?
N25 C39 C40 N26 -0.4(5) . . . . ?
N25 C39 C40 C41 180.0(5) . . . . ?
N25 C39 C44 C43 -179.7(5) . . . . ?
N26 C40 C41 C42 180.0(5) . . . . ?
N27 C48 C49 C50 179.7(5) . . . . ?
N28 C47 C48 N27 0.6(5) . . . . ?
N28 C47 C48 C49 -178.7(4) . . . . ?
N28 C47 C52 C51 179.1(5) . . . . ?
N29 C56 C57 C58 -179.9(5) . . . . ?
N30 C55 C56 N29 -0.5(6) . . . . ?
N30 C55 C56 C57 179.4(5) . . . . ?
N30 C55 C60 C59 -179.3(5) . . . . ?
C13 N19 C16 C15 -0.2(5) . . . . ?
C13 N19 C16 C17 178.6(5) . . . . ?
C13 N20 C15 C16 0.2(5) . . . . ?
C13 N20 C15 C20 -179.4(6) . . . . ?
C15 N20 C13 N19 -0.3(6) . . . . ?
C15 N20 C13 C14 177.8(5) . . . . ?
C15 C16 C17 C18 -0.7(7) . . . . ?
C16 N19 C13 N20 0.3(6) . . . . ?
C16 N19 C13 C14 -177.6(5) . . . . ?
C16 C15 C20 C19 0.1(8) . . . . ?
C16 C17 C18 C19 0.2(8) . . . . ?
C17 C18 C19 C20 0.5(8) . . . . ?
C18 C19 C20 C15 -0.6(8) . . . . ?
C20 C15 C16 N19 179.6(5) . . . . ?
C20 C15 C16 C17 0.6(8) . . . . ?
C21 N21 C24 C23 -0.1(6) . . . . ?
C21 N21 C24 C25 -178.6(5) . . . . ?
C21 N22 C23 C24 -0.4(6) . . . . ?
C21 N22 C23 C28 179.9(6) . . . . ?
C23 N22 C21 N21 0.3(6) . . . . ?
C23 N22 C21 C22 -177.5(5) . . . . ?
C23 C24 C25 C26 0.9(7) . . . . ?
C24 N21 C21 N22 -0.2(6) . . . . ?
C24 N21 C21 C22 177.5(5) . . . . ?
C24 C23 C28 C27 0.5(8) . . . . ?
C24 C25 C26 C27 0.2(8) . . . . ?
C25 C26 C27 C28 -0.9(9) . . . . ?
C26 C27 C28 C23 0.5(8) . . . . ?
C28 C23 C24 N21 180.0(5) . . . . ?
C28 C23 C24 C25 -1.3(8) . . . . ?
C29 N23 C31 C32 -0.6(6) . . . . ?
C29 N23 C31 C36 179.0(6) . . . . ?
C29 N24 C32 C31 -0.3(6) . . . . ?
C29 N24 C32 C33 -179.4(5) . . . . ?
C31 N23 C29 N24 0.4(6) . . . . ?
C31 N23 C29 C30 -177.3(5) . . . . ?
C31 C32 C33 C34 0.8(8) . . . . ?
C32 N24 C29 N23 0.0(6) . . . . ?
C32 N24 C29 C30 177.8(5) . . . . ?
C32 C31 C36 C35 -0.7(8) . . . . ?
C32 C33 C34 C35 -1.1(8) . . . . ?
C33 C34 C35 C36 0.5(8) . . . . ?
C34 C35 C36 C31 0.4(8) . . . . ?
C36 C31 C32 N24 -179.1(5) . . . . ?
C36 C31 C32 C33 0.1(8) . . . . ?
C37 N25 C39 C40 0.7(6) . . . . ?
C37 N25 C39 C44 -179.3(5) . . . . ?
C37 N26 C40 C39 -0.1(5) . . . . ?
C37 N26 C40 C41 179.5(5) . . . . ?
C39 N25 C37 N26 -0.8(6) . . . . ?
C39 N25 C37 C38 177.4(5) . . . . ?
C39 C40 C41 C42 -0.5(8) . . . . ?
C40 N26 C37 N25 0.6(6) . . . . ?
C40 N26 C37 C38 -177.7(5) . . . . ?
C40 C39 C44 C43 0.3(7) . . . . ?
C40 C41 C42 C43 0.7(8) . . . . ?
C41 C42 C43 C44 -0.4(8) . . . . ?
C42 C43 C44 C39 -0.1(8) . . . . ?
C44 C39 C40 N26 179.7(4) . . . . ?
C44 C39 C40 C41 0.1(8) . . . . ?
C45 N27 C48 C47 -1.0(5) . . . . ?
C45 N27 C48 C49 178.3(5) . . . . ?
C45 N28 C47 C48 0.0(5) . . . . ?
C45 N28 C47 C52 -180.0(5) . . . . ?
C47 N28 C45 N27 -0.6(6) . . . . ?
C47 N28 C45 C46 178.2(5) . . . . ?
C47 C48 C49 C50 -1.1(7) . . . . ?
C48 N27 C45 N28 1.0(5) . . . . ?
C48 N27 C45 C46 -177.8(5) . . . . ?
C48 C47 C52 C51 -0.8(8) . . . . ?
C48 C49 C50 C51 0.7(8) . . . . ?
C49 C50 C51 C52 -0.4(8) . . . . ?
C50 C51 C52 C47 0.4(8) . . . . ?
C52 C47 C48 N27 -179.5(5) . . . . ?
C52 C47 C48 C49 1.2(8) . . . . ?
C53 N29 C56 C55 1.0(5) . . . . ?
C53 N29 C56 C57 -178.8(5) . . . . ?
C53 N30 C55 C56 -0.3(6) . . . . ?
C53 N30 C55 C60 179.7(5) . . . . ?
C55 N30 C53 N29 1.0(6) . . . . ?
C55 N30 C53 C54 -178.2(5) . . . . ?
C55 C56 C57 C58 0.3(7) . . . . ?
C56 N29 C53 N30 -1.2(5) . . . . ?
C56 N29 C53 C54 177.9(5) . . . . ?
C56 C55 C60 C59 0.7(8) . . . . ?
C56 C57 C58 C59 -0.2(8) . . . . ?
C57 C58 C59 C60 0.3(8) . . . . ?
C58 C59 C60 C55 -0.5(8) . . . . ?
C60 C55 C56 N29 179.6(5) . . . . ?
C60 C55 C56 C57 -0.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
