# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_bb198
_database_code_depnum_ccdc_archive 'CCDC 2178231'
loop_
_audit_author_name
_audit_author_address
'Marek Fronc'
;Slovak University of Technology (The Faculty of Chemical and Food Technology)
Slovakia
;
_audit_update_record             
;
2022-06-10 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H34 Fe N14, 2(B F4), H2 O'
_chemical_formula_sum            'C50 H36 B2 F8 Fe N14 O'
_chemical_formula_weight         1078.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.1509(9)
_cell_length_b                   12.4816(6)
_cell_length_c                   16.3600(8)
_cell_angle_alpha                95.525(4)
_cell_angle_beta                 100.998(5)
_cell_angle_gamma                106.255(5)
_cell_volume                     2308.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46495
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.59
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.409
_exptl_absorpt_coefficient_mu    3.406
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1584
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61104
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        50.430
_diffrn_reflns_theta_max         50.430
_diffrn_reflns_theta_min         4.499
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3162
_reflns_number_total             4827
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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  (Sheldrick, 2015)'
_refine_diff_density_max         2.819
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         4827
_refine_ls_number_restraints     675
_refine_ls_R_factor_all          0.1850
_refine_ls_R_factor_gt           0.1486
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3450P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3858
_refine_ls_wR_factor_ref         0.4314
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Free rotating group:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N10(H10), N11(H11), N14(H14), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9),
 C11(H11A), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C34(H34),
  C36(H36), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47),
 C48(H48), C49(H49), C50(H50)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.4880(2) 0.23367(16) 0.74648(11) 0.0583(10) Uani 1 1 d . . . . .
F1 F 0.6040(9) -0.1714(7) 0.7578(5) 0.084(2) Uani 1 1 d . . . . .
F2 F 0.4259(9) -0.1815(8) 0.6793(5) 0.103(3) Uani 1 1 d . . . . .
F3 F 0.4483(9) -0.3289(7) 0.7458(5) 0.091(3) Uani 1 1 d . . . . .
F4 F 0.5275(8) -0.2901(7) 0.6326(4) 0.077(2) Uani 1 1 d . . . . .
F5 F 0.6680(8) 0.2327(7) 1.1026(5) 0.076(2) Uani 1 1 d . . . . .
F6 F 0.8587(8) 0.2589(6) 1.1541(5) 0.082(2) Uani 1 1 d . . . . .
F7 F 0.7790(10) 0.3959(7) 1.1927(5) 0.108(3) Uani 1 1 d . . . . .
F8 F 0.8060(8) 0.3695(6) 1.0599(5) 0.081(2) Uani 1 1 d . . . . .
O1 O 0.9517(10) 0.5876(10) 1.0502(6) 0.088(3) Uani 1 1 d G . . . .
H1A H 0.972151 0.622572 1.102001 0.131 Uiso 1 1 d G U . . .
H1B H 0.877243 0.580856 1.034378 0.131 Uiso 1 1 d G U . . .
N1 N 0.6408(10) 0.3501(9) 0.7823(6) 0.058(2) Uani 1 1 d . . . . .
N2 N 0.5665(10) 0.1610(8) 0.8235(6) 0.050(2) Uani 1 1 d . . . . .
N3 N 0.3560(10) 0.0931(8) 0.7380(6) 0.052(2) Uani 1 1 d . . . . .
N4 N 0.5317(9) 0.1808(8) 0.6418(6) 0.050(2) Uani 1 1 d . . . . .
N5 N 0.4148(10) 0.3114(8) 0.6708(6) 0.054(3) Uani 1 1 d . . . . .
N6 N 0.4238(10) 0.3165(8) 0.8254(6) 0.055(3) Uani 1 1 d . . . . .
N7 N 0.8216(10) 0.3989(9) 0.8672(6) 0.056(3) Uani 1 1 d . . . . .
H7 H 0.882781 0.394911 0.904034 0.068 Uiso 1 1 calc R U . . .
N8 N 0.7300(11) -0.0064(9) 0.9959(6) 0.058(3) Uani 1 1 d . . . . .
N9 N 0.8402(12) 0.0399(9) 1.0206(6) 0.059(3) Uani 1 1 d . . . . .
N10 N 0.2950(10) -0.0706(9) 0.7827(6) 0.060(3) Uani 1 1 d . . . . .
H10 H 0.295741 -0.127998 0.809860 0.072 Uiso 1 1 calc R U . . .
N11 N 0.5396(10) 0.2027(9) 0.5105(6) 0.062(3) Uani 1 1 d . . . . .
H11 H 0.526385 0.225511 0.461344 0.074 Uiso 1 1 calc R U . . .
N12 N 0.2539(12) 0.4812(10) 0.4986(7) 0.073(3) Uani 1 1 d . . . . .
N13 N 0.2014(11) 0.5427(9) 0.5287(6) 0.065(3) Uani 1 1 d . . . . .
N14 N 0.3244(10) 0.4383(8) 0.8419(6) 0.057(3) Uani 1 1 d . . . . .
H14 H 0.284503 0.485936 0.830118 0.068 Uiso 1 1 calc R U . . .
C1 C 0.7179(13) 0.3191(11) 0.8391(7) 0.055(3) Uani 1 1 d . . . . .
C2 C 0.8129(13) 0.4913(11) 0.8253(7) 0.055(3) Uani 1 1 d . . . . .
C3 C 0.8930(14) 0.5959(11) 0.8313(8) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.969090 0.617102 0.867780 0.080 Uiso 1 1 calc R U . . .
C4 C 0.8565(13) 0.6692(11) 0.7811(8) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.907995 0.742613 0.782317 0.076 Uiso 1 1 calc R U . . .
C5 C 0.7454(13) 0.6341(11) 0.7298(9) 0.065(3) Uani 1 1 d . . . . .
H5 H 0.723332 0.686277 0.696503 0.078 Uiso 1 1 calc R U . . .
C6 C 0.6644(13) 0.5316(10) 0.7225(7) 0.054(3) Uani 1 1 d . . . . .
H6 H 0.588438 0.511078 0.685889 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7019(13) 0.4582(11) 0.7734(7) 0.056(3) Uani 1 1 d . . . . .
C8 C 0.6778(12) 0.2080(10) 0.8635(8) 0.051(3) Uani 1 1 d . . . . .
C9 C 0.7375(13) 0.1583(11) 0.9223(8) 0.060(3) Uani 1 1 d . . . . .
H9 H 0.816791 0.195435 0.951390 0.072 Uiso 1 1 calc R U . . .
C10 C 0.6762(13) 0.0514(10) 0.9370(7) 0.053(3) Uani 1 1 d . . . . .
C11 C 0.5600(13) 0.0008(11) 0.8981(8) 0.056(3) Uani 1 1 d . . . . .
H11A H 0.517274 -0.069384 0.910835 0.067 Uiso 1 1 calc R U . . .
C12 C 0.5044(12) 0.0568(10) 0.8376(7) 0.051(3) Uani 1 1 d . . . . .
C13 C 0.3872(13) 0.0221(11) 0.7902(8) 0.056(3) Uani 1 1 d . . . . .
C14 C 0.1995(13) -0.0623(11) 0.7263(7) 0.054(3) Uani 1 1 d . . . . .
C15 C 0.0855(13) -0.1295(12) 0.6962(8) 0.062(3) Uani 1 1 d . . . . .
H15 H 0.058558 -0.200709 0.713871 0.075 Uiso 1 1 calc R U . . .
C16 C 0.0106(13) -0.0923(12) 0.6399(8) 0.063(3) Uani 1 1 d . . . . .
H16 H -0.067729 -0.139845 0.617267 0.076 Uiso 1 1 calc R U . . .
C17 C 0.0468(14) 0.0140(12) 0.6150(7) 0.062(3) Uani 1 1 d . . . . .
H17 H -0.007976 0.040452 0.579543 0.075 Uiso 1 1 calc R U . . .
C18 C 0.1623(13) 0.0794(12) 0.6424(7) 0.058(3) Uani 1 1 d . . . . .
H18 H 0.189107 0.148678 0.622147 0.070 Uiso 1 1 calc R U . . .
C19 C 0.2409(13) 0.0441(11) 0.7005(8) 0.055(3) Uani 1 1 d . . . . .
C20 C 0.9014(13) -0.0139(10) 1.0782(7) 0.051(3) Uani 1 1 d . . . . .
C21 C 1.0176(13) 0.0399(10) 1.1087(7) 0.056(3) Uani 1 1 d . . . . .
H21 H 1.052940 0.109045 1.090859 0.068 Uiso 1 1 calc R U . . .
C22 C 1.0865(14) -0.0048(12) 1.1661(8) 0.067(3) Uani 1 1 d . . . . .
H22 H 1.167928 0.033490 1.188009 0.080 Uiso 1 1 calc R U . . .
C23 C 1.0337(14) -0.1048(12) 1.1898(8) 0.066(3) Uani 1 1 d . . . . .
H23 H 1.079644 -0.136540 1.228338 0.079 Uiso 1 1 calc R U . . .
C24 C 0.9156(14) -0.1610(12) 1.1595(8) 0.069(4) Uani 1 1 d . . . . .
H24 H 0.881254 -0.230844 1.176761 0.083 Uiso 1 1 calc R U . . .
C25 C 0.8471(13) -0.1159(11) 1.1040(8) 0.061(3) Uani 1 1 d . . . . .
H25 H 0.765090 -0.153019 1.083679 0.073 Uiso 1 1 calc R U . . .
C26 C 0.4986(12) 0.2308(9) 0.5778(7) 0.051(3) Uani 1 1 d . . . . .
C27 C 0.6066(12) 0.1313(10) 0.5323(7) 0.052(3) Uani 1 1 d . . . . .
C28 C 0.6658(12) 0.0776(11) 0.4883(8) 0.060(3) Uani 1 1 d . . . . .
H28 H 0.670041 0.087959 0.432109 0.072 Uiso 1 1 calc R U . . .
C29 C 0.7193(13) 0.0072(10) 0.5296(8) 0.060(3) Uani 1 1 d . . . . .
H29 H 0.759484 -0.033348 0.500474 0.072 Uiso 1 1 calc R U . . .
C30 C 0.7157(13) -0.0057(11) 0.6134(8) 0.065(4) Uani 1 1 d . . . . .
H30 H 0.756449 -0.051856 0.640840 0.078 Uiso 1 1 calc R U . . .
C31 C 0.6537(13) 0.0479(11) 0.6566(8) 0.065(4) Uani 1 1 d . . . . .
H31 H 0.647231 0.035506 0.712097 0.078 Uiso 1 1 calc R U . . .
C32 C 0.6004(12) 0.1211(11) 0.6164(7) 0.056(3) Uani 1 1 d . . . . .
C33 C 0.4265(13) 0.3039(10) 0.5897(7) 0.058(3) Uani 1 1 d . . . . .
C34 C 0.3747(13) 0.3608(10) 0.5321(8) 0.061(4) Uani 1 1 d . . . . .
H34 H 0.382781 0.354186 0.475342 0.073 Uiso 1 1 calc R U . . .
C35 C 0.3111(13) 0.4273(11) 0.5599(8) 0.062(4) Uani 1 1 d . . . . .
C36 C 0.3023(12) 0.4399(10) 0.6448(7) 0.055(3) Uani 1 1 d . . . . .
H36 H 0.259886 0.486658 0.664227 0.066 Uiso 1 1 calc R U . . .
C37 C 0.3567(12) 0.3826(10) 0.6988(7) 0.054(3) Uani 1 1 d . . . . .
C38 C 0.3665(12) 0.3815(10) 0.7873(7) 0.054(3) Uani 1 1 d . . . . .
C39 C 0.3562(12) 0.4071(11) 0.9211(7) 0.055(3) Uani 1 1 d . . . . .
C40 C 0.3382(12) 0.4407(10) 0.9991(7) 0.058(3) Uani 1 1 d . . . . .
H40 H 0.299171 0.495607 1.007539 0.070 Uiso 1 1 calc R U . . .
C41 C 0.3806(12) 0.3893(10) 1.0643(8) 0.057(3) Uani 1 1 d . . . . .
H41 H 0.365964 0.406312 1.118308 0.068 Uiso 1 1 calc R U . . .
C42 C 0.4439(13) 0.3135(11) 1.0536(7) 0.062(4) Uani 1 1 d . . . . .
H42 H 0.474804 0.283425 1.100777 0.074 Uiso 1 1 calc R U . . .
C43 C 0.4622(11) 0.2820(10) 0.9762(7) 0.050(3) Uani 1 1 d . . . . .
H43 H 0.503588 0.228861 0.968658 0.061 Uiso 1 1 calc R U . . .
C44 C 0.4179(11) 0.3303(10) 0.9080(7) 0.052(3) Uani 1 1 d . . . . .
C45 C 0.1411(13) 0.5930(11) 0.4697(8) 0.061(3) Uani 1 1 d . . . . .
C46 C 0.1268(16) 0.5713(15) 0.3832(9) 0.092(6) Uani 1 1 d . . . . .
H46 H 0.162652 0.521471 0.359053 0.110 Uiso 1 1 calc R U . . .
C47 C 0.0593(17) 0.6233(16) 0.3321(9) 0.099(6) Uani 1 1 d . . . . .
H47 H 0.047030 0.607412 0.272508 0.119 Uiso 1 1 calc R U . . .
C48 C 0.0098(15) 0.6984(13) 0.3679(9) 0.080(5) Uani 1 1 d . . . . .
H48 H -0.034645 0.734927 0.332648 0.096 Uiso 1 1 calc R U . . .
C49 C 0.0241(14) 0.7198(12) 0.4514(8) 0.074(4) Uani 1 1 d . . . . .
H49 H -0.009484 0.772093 0.474962 0.088 Uiso 1 1 calc R U . . .
C50 C 0.0872(14) 0.6667(12) 0.5037(8) 0.076(4) Uani 1 1 d . . . . .
H50 H 0.094020 0.680194 0.562920 0.092 Uiso 1 1 calc R U . . .
B1 B 0.5010(19) -0.2412(15) 0.7057(10) 0.071(4) Uani 1 1 d . . . . .
B2 B 0.7770(18) 0.3131(16) 1.1281(10) 0.068(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.952(12) . ?
Fe1 N2 1.889(10) . ?
Fe1 N3 1.990(11) . ?
Fe1 N4 1.993(9) . ?
Fe1 N5 1.886(9) . ?
Fe1 N6 1.980(9) . ?
F1 B1 1.37(2) . ?
F2 B1 1.367(19) . ?
F3 B1 1.39(2) . ?
F4 B1 1.423(18) . ?
F5 B2 1.38(2) . ?
F6 B2 1.375(18) . ?
F7 B2 1.396(18) . ?
F8 B2 1.424(18) . ?
O1 H1A 0.8699 . ?
O1 H1B 0.8698 . ?
N1 C1 1.353(16) . ?
N1 C7 1.383(16) . ?
N2 C8 1.322(16) . ?
N2 C12 1.374(15) . ?
N3 C13 1.367(15) . ?
N3 C19 1.353(16) . ?
N4 C26 1.324(14) . ?
N4 C32 1.359(15) . ?
N5 C33 1.358(15) . ?
N5 C37 1.376(15) . ?
N6 C38 1.334(15) . ?
N6 C44 1.364(15) . ?
N7 H7 0.8800 . ?
N7 C1 1.334(16) . ?
N7 C2 1.415(16) . ?
N8 N9 1.267(14) . ?
N8 C10 1.425(16) . ?
N9 C20 1.423(15) . ?
N10 H10 0.8800 . ?
N10 C13 1.343(17) . ?
N10 C14 1.374(17) . ?
N11 H11 0.8800 . ?
N11 C26 1.348(15) . ?
N11 C27 1.393(16) . ?
N12 N13 1.249(14) . ?
N12 C35 1.438(17) . ?
N13 C45 1.402(16) . ?
N14 H14 0.8800 . ?
N14 C38 1.348(15) . ?
N14 C39 1.403(15) . ?
C1 C8 1.457(17) . ?
C2 C3 1.375(19) . ?
C2 C7 1.376(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.357(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(17) . ?
C8 C9 1.391(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(18) . ?
C10 C11 1.370(18) . ?
C11 H11A 0.9500 . ?
C11 C12 1.438(17) . ?
C12 C13 1.409(18) . ?
C14 C15 1.369(18) . ?
C14 C19 1.417(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.401(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.407(18) . ?
C20 C21 1.352(18) . ?
C20 C25 1.405(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.364(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(19) . ?
C25 H25 0.9500 . ?
C26 C33 1.456(17) . ?
C27 C28 1.363(17) . ?
C27 C32 1.408(17) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.403(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.403(18) . ?
C33 C34 1.394(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(17) . ?
C35 C36 1.411(17) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(17) . ?
C37 C38 1.433(16) . ?
C39 C40 1.381(17) . ?
C39 C44 1.396(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(17) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(17) . ?
C42 H42 0.9500 . ?
C42 C43 1.367(17) . ?
C43 H43 0.9500 . ?
C43 C44 1.408(17) . ?
C45 C46 1.383(19) . ?
C45 C50 1.402(18) . ?
C46 H46 0.9500 . ?
C46 C47 1.39(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.39(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.333(19) . ?
C49 H49 0.9500 . ?
C49 C50 1.379(19) . ?
C50 H50 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 Fe1 N3 162.0(4) . . ?
N1 Fe1 N4 90.4(4) . . ?
N1 Fe1 N6 90.3(4) . . ?
N2 Fe1 N1 80.7(4) . . ?
N2 Fe1 N3 81.4(4) . . ?
N2 Fe1 N4 99.6(4) . . ?
N2 Fe1 N6 99.1(4) . . ?
N3 Fe1 N4 94.3(4) . . ?
N5 Fe1 N1 97.1(4) . . ?
N5 Fe1 N2 177.8(5) . . ?
N5 Fe1 N3 100.8(4) . . ?
N5 Fe1 N4 80.6(4) . . ?
N5 Fe1 N6 80.7(4) . . ?
N6 Fe1 N3 90.8(4) . . ?
N6 Fe1 N4 161.2(4) . . ?
H1A O1 H1B 104.5 . . ?
C1 N1 Fe1 112.3(9) . . ?
C1 N1 C7 104.4(11) . . ?
C7 N1 Fe1 143.2(9) . . ?
C8 N2 Fe1 121.7(8) . . ?
C8 N2 C12 120.2(10) . . ?
C12 N2 Fe1 118.1(9) . . ?
C13 N3 Fe1 112.0(9) . . ?
C19 N3 Fe1 141.4(8) . . ?
C19 N3 C13 106.4(10) . . ?
C26 N4 Fe1 112.6(7) . . ?
C26 N4 C32 106.4(9) . . ?
C32 N4 Fe1 140.1(8) . . ?
C33 N5 Fe1 120.1(8) . . ?
C33 N5 C37 119.4(10) . . ?
C37 N5 Fe1 120.3(7) . . ?
C38 N6 Fe1 112.2(7) . . ?
C38 N6 C44 106.8(10) . . ?
C44 N6 Fe1 141.0(8) . . ?
C1 N7 H7 127.1 . . ?
C1 N7 C2 105.7(11) . . ?
C2 N7 H7 127.1 . . ?
N9 N8 C10 112.5(10) . . ?
N8 N9 C20 116.2(10) . . ?
C13 N10 H10 125.1 . . ?
C13 N10 C14 109.8(11) . . ?
C14 N10 H10 125.1 . . ?
C26 N11 H11 126.0 . . ?
C26 N11 C27 108.1(9) . . ?
C27 N11 H11 126.0 . . ?
N13 N12 C35 113.6(10) . . ?
N12 N13 C45 114.9(10) . . ?
C38 N14 H14 126.4 . . ?
C38 N14 C39 107.1(10) . . ?
C39 N14 H14 126.4 . . ?
N1 C1 C8 117.7(13) . . ?
N7 C1 N1 113.5(11) . . ?
N7 C1 C8 128.8(12) . . ?
C3 C2 N7 130.5(13) . . ?
C3 C2 C7 123.2(12) . . ?
C7 C2 N7 106.2(11) . . ?
C2 C3 H3 121.8 . . ?
C2 C3 C4 116.3(14) . . ?
C4 C3 H3 121.8 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(13) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 117.1 . . ?
C6 C5 C4 125.8(13) . . ?
C6 C5 H5 117.1 . . ?
C5 C6 H6 122.7 . . ?
C5 C6 C7 114.6(13) . . ?
C7 C6 H6 122.7 . . ?
N1 C7 C6 129.1(13) . . ?
C2 C7 N1 110.0(11) . . ?
C2 C7 C6 120.8(12) . . ?
N2 C8 C1 107.6(11) . . ?
N2 C8 C9 123.3(11) . . ?
C9 C8 C1 128.9(13) . . ?
C8 C9 H9 121.2 . . ?
C8 C9 C10 117.5(13) . . ?
C10 C9 H9 121.2 . . ?
C9 C10 N8 121.6(13) . . ?
C11 C10 N8 117.4(11) . . ?
C11 C10 C9 120.9(11) . . ?
C10 C11 H11A 120.8 . . ?
C10 C11 C12 118.3(11) . . ?
C12 C11 H11A 120.8 . . ?
N2 C12 C11 119.6(12) . . ?
N2 C12 C13 111.6(11) . . ?
C13 C12 C11 128.7(12) . . ?
N3 C13 C12 116.8(12) . . ?
N10 C13 N3 109.6(12) . . ?
N10 C13 C12 133.5(11) . . ?
N10 C14 C19 104.2(12) . . ?
C15 C14 N10 134.6(12) . . ?
C15 C14 C19 121.2(12) . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(13) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.7(14) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(13) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(12) . . ?
C19 C18 H18 119.9 . . ?
N3 C19 C14 109.9(11) . . ?
N3 C19 C18 131.6(12) . . ?
C18 C19 C14 118.5(14) . . ?
C21 C20 N9 115.9(11) . . ?
C21 C20 C25 120.6(11) . . ?
C25 C20 N9 123.5(13) . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 120.9(12) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.3(14) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.7(13) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(13) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.8 . . ?
C24 C25 C20 118.4(14) . . ?
C24 C25 H25 120.8 . . ?
N4 C26 N11 111.5(10) . . ?
N4 C26 C33 117.6(10) . . ?
N11 C26 C33 130.9(10) . . ?
N11 C27 C32 103.8(10) . . ?
C28 C27 N11 132.4(11) . . ?
C28 C27 C32 123.8(12) . . ?
C27 C28 H28 121.7 . . ?
C27 C28 C29 116.7(11) . . ?
C29 C28 H28 121.7 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.7(12) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(12) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118.4(11) . . ?
C32 C31 H31 120.8 . . ?
N4 C32 C27 110.1(11) . . ?
N4 C32 C31 131.1(11) . . ?
C31 C32 C27 118.5(11) . . ?
N5 C33 C26 108.8(10) . . ?
N5 C33 C34 121.9(11) . . ?
C34 C33 C26 129.4(10) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 C33 118.0(11) . . ?
C35 C34 H34 121.0 . . ?
C34 C35 N12 117.1(10) . . ?
C34 C35 C36 120.9(12) . . ?
C36 C35 N12 122.0(11) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 C35 118.2(11) . . ?
C37 C36 H36 120.9 . . ?
N5 C37 C38 107.6(10) . . ?
C36 C37 N5 121.5(10) . . ?
C36 C37 C38 131.0(11) . . ?
N6 C38 N14 111.6(10) . . ?
N6 C38 C37 119.2(10) . . ?
N14 C38 C37 129.2(11) . . ?
C40 C39 N14 131.8(12) . . ?
C40 C39 C44 123.0(11) . . ?
C44 C39 N14 105.2(10) . . ?
C39 C40 H40 122.1 . . ?
C39 C40 C41 115.8(12) . . ?
C41 C40 H40 122.1 . . ?
C40 C41 H41 118.8 . . ?
C40 C41 C42 122.5(11) . . ?
C42 C41 H41 118.8 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(11) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.9 . . ?
C42 C43 C44 118.1(11) . . ?
C44 C43 H43 120.9 . . ?
N6 C44 C39 109.4(10) . . ?
N6 C44 C43 131.2(11) . . ?
C39 C44 C43 119.4(10) . . ?
C46 C45 N13 125.6(12) . . ?
C46 C45 C50 119.2(12) . . ?
C50 C45 N13 115.1(11) . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.2(13) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(13) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.7(13) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.7(13) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 120.1(12) . . ?
C49 C50 H50 120.0 . . ?
F1 B1 F3 110.6(12) . . ?
F1 B1 F4 108.7(14) . . ?
F2 B1 F1 111.0(14) . . ?
F2 B1 F3 111.4(15) . . ?
F2 B1 F4 107.2(12) . . ?
F3 B1 F4 107.8(13) . . ?
F5 B2 F7 111.5(14) . . ?
F5 B2 F8 110.3(12) . . ?
F6 B2 F5 108.0(13) . . ?
F6 B2 F7 110.9(13) . . ?
F6 B2 F8 109.3(13) . . ?
F7 B2 F8 106.9(13) . . ?

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 N1 C1 N7 -177.6(8) . . . . ?
Fe1 N1 C1 C8 0.5(13) . . . . ?
Fe1 N1 C7 C2 176.2(10) . . . . ?
Fe1 N1 C7 C6 -2(2) . . . . ?
Fe1 N2 C8 C1 2.5(13) . . . . ?
Fe1 N2 C8 C9 178.3(9) . . . . ?
Fe1 N2 C12 C11 -177.7(8) . . . . ?
Fe1 N2 C12 C13 -0.7(13) . . . . ?
Fe1 N3 C13 N10 179.4(8) . . . . ?
Fe1 N3 C13 C12 -2.1(13) . . . . ?
Fe1 N3 C19 C14 -178.2(9) . . . . ?
Fe1 N3 C19 C18 3(2) . . . . ?
Fe1 N4 C26 N11 173.6(8) . . . . ?
Fe1 N4 C26 C33 -6.7(14) . . . . ?
Fe1 N4 C32 C27 -169.7(10) . . . . ?
Fe1 N4 C32 C31 16(2) . . . . ?
Fe1 N5 C33 C26 0.4(15) . . . . ?
Fe1 N5 C33 C34 -179.4(10) . . . . ?
Fe1 N5 C37 C36 -179.8(10) . . . . ?
Fe1 N5 C37 C38 0.2(15) . . . . ?
Fe1 N6 C38 N14 -179.3(8) . . . . ?
Fe1 N6 C38 C37 1.1(15) . . . . ?
Fe1 N6 C44 C39 179.3(10) . . . . ?
Fe1 N6 C44 C43 -1(2) . . . . ?
N1 Fe1 N2 C8 -1.9(9) . . . . ?
N1 Fe1 N2 C12 177.9(9) . . . . ?
N1 Fe1 N5 C33 86.2(10) . . . . ?
N1 Fe1 N5 C37 -88.9(10) . . . . ?
N1 C1 C8 N2 -1.8(15) . . . . ?
N1 C1 C8 C9 -177.3(11) . . . . ?
N2 C8 C9 C10 2.1(18) . . . . ?
N2 C12 C13 N3 1.9(15) . . . . ?
N2 C12 C13 N10 179.9(12) . . . . ?
N3 Fe1 N2 C8 179.9(9) . . . . ?
N3 Fe1 N2 C12 -0.3(8) . . . . ?
N3 Fe1 N5 C33 -95.7(10) . . . . ?
N3 Fe1 N5 C37 89.3(10) . . . . ?
N4 Fe1 N2 C8 86.9(9) . . . . ?
N4 Fe1 N2 C12 -93.3(8) . . . . ?
N4 Fe1 N5 C33 -3.0(10) . . . . ?
N4 Fe1 N5 C37 -178.1(10) . . . . ?
N4 C26 C33 N5 4.3(17) . . . . ?
N4 C26 C33 C34 -175.9(13) . . . . ?
N5 C33 C34 C35 1(2) . . . . ?
N5 C37 C38 N6 -0.8(17) . . . . ?
N5 C37 C38 N14 179.6(13) . . . . ?
N6 Fe1 N2 C8 -90.6(9) . . . . ?
N6 Fe1 N2 C12 89.2(9) . . . . ?
N6 Fe1 N5 C33 175.3(11) . . . . ?
N6 Fe1 N5 C37 0.2(10) . . . . ?
N7 C1 C8 N2 175.9(12) . . . . ?
N7 C1 C8 C9 0(2) . . . . ?
N7 C2 C3 C4 -179.7(11) . . . . ?
N7 C2 C7 N1 1.1(13) . . . . ?
N7 C2 C7 C6 179.8(10) . . . . ?
N8 N9 C20 C21 -175.8(10) . . . . ?
N8 N9 C20 C25 3.4(16) . . . . ?
N8 C10 C11 C12 -179.1(9) . . . . ?
N9 N8 C10 C9 -11.1(15) . . . . ?
N9 N8 C10 C11 172.0(10) . . . . ?
N9 C20 C21 C22 179.6(10) . . . . ?
N9 C20 C25 C24 179.4(11) . . . . ?
N10 C14 C15 C16 178.4(13) . . . . ?
N10 C14 C19 N3 1.9(13) . . . . ?
N10 C14 C19 C18 -179.2(10) . . . . ?
N11 C26 C33 N5 -176.0(13) . . . . ?
N11 C26 C33 C34 4(2) . . . . ?
N11 C27 C28 C29 -176.8(13) . . . . ?
N11 C27 C32 N4 1.3(15) . . . . ?
N11 C27 C32 C31 176.1(12) . . . . ?
N12 N13 C45 C46 6(2) . . . . ?
N12 N13 C45 C50 -176.9(13) . . . . ?
N12 C35 C36 C37 178.0(12) . . . . ?
N13 N12 C35 C34 -177.7(13) . . . . ?
N13 N12 C35 C36 3(2) . . . . ?
N13 C45 C46 C47 176.6(16) . . . . ?
N13 C45 C50 C49 -179.2(13) . . . . ?
N14 C39 C40 C41 178.7(13) . . . . ?
N14 C39 C44 N6 0.4(15) . . . . ?
N14 C39 C44 C43 -179.7(11) . . . . ?
C1 N1 C7 C2 -1.1(13) . . . . ?
C1 N1 C7 C6 -179.7(12) . . . . ?
C1 N7 C2 C3 178.9(13) . . . . ?
C1 N7 C2 C7 -0.7(13) . . . . ?
C1 C8 C9 C10 177.0(11) . . . . ?
C2 N7 C1 N1 0.0(13) . . . . ?
C2 N7 C1 C8 -177.8(12) . . . . ?
C2 C3 C4 C5 0.2(18) . . . . ?
C3 C2 C7 N1 -178.5(11) . . . . ?
C3 C2 C7 C6 0.2(19) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C7 0.1(19) . . . . ?
C5 C6 C7 N1 178.3(12) . . . . ?
C5 C6 C7 C2 -0.1(17) . . . . ?
C7 N1 C1 N7 0.7(13) . . . . ?
C7 N1 C1 C8 178.8(10) . . . . ?
C7 C2 C3 C4 -0.2(18) . . . . ?
C8 N2 C12 C11 2.1(16) . . . . ?
C8 N2 C12 C13 179.1(10) . . . . ?
C8 C9 C10 N8 179.8(10) . . . . ?
C8 C9 C10 C11 -3.4(18) . . . . ?
C9 C10 C11 C12 4.0(17) . . . . ?
C10 N8 N9 C20 -178.6(9) . . . . ?
C10 C11 C12 N2 -3.3(16) . . . . ?
C10 C11 C12 C13 -179.7(12) . . . . ?
C11 C12 C13 N3 178.5(10) . . . . ?
C11 C12 C13 N10 -3(2) . . . . ?
C12 N2 C8 C1 -177.3(10) . . . . ?
C12 N2 C8 C9 -1.5(17) . . . . ?
C13 N3 C19 C14 -2.7(13) . . . . ?
C13 N3 C19 C18 178.6(12) . . . . ?
C13 N10 C14 C15 -179.1(14) . . . . ?
C13 N10 C14 C19 -0.5(13) . . . . ?
C14 N10 C13 N3 -1.2(13) . . . . ?
C14 N10 C13 C12 -179.3(13) . . . . ?
C14 C15 C16 C17 -2.3(18) . . . . ?
C15 C14 C19 N3 -179.2(11) . . . . ?
C15 C14 C19 C18 -0.3(18) . . . . ?
C15 C16 C17 C18 5.0(18) . . . . ?
C16 C17 C18 C19 -5.3(18) . . . . ?
C17 C18 C19 N3 -178.4(12) . . . . ?
C17 C18 C19 C14 3.0(17) . . . . ?
C19 N3 C13 N10 2.4(13) . . . . ?
C19 N3 C13 C12 -179.1(10) . . . . ?
C19 C14 C15 C16 -0.1(18) . . . . ?
C20 C21 C22 C23 0.7(18) . . . . ?
C21 C20 C25 C24 -1.5(18) . . . . ?
C21 C22 C23 C24 -0.7(19) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C20 1.6(19) . . . . ?
C25 C20 C21 C22 0.4(18) . . . . ?
C26 N4 C32 C27 -2.2(15) . . . . ?
C26 N4 C32 C31 -176.1(14) . . . . ?
C26 N11 C27 C28 178.9(14) . . . . ?
C26 N11 C27 C32 0.0(14) . . . . ?
C26 C33 C34 C35 -179.0(13) . . . . ?
C27 N11 C26 N4 -1.4(15) . . . . ?
C27 N11 C26 C33 178.8(13) . . . . ?
C27 C28 C29 C30 -2(2) . . . . ?
C28 C27 C32 N4 -177.6(12) . . . . ?
C28 C27 C32 C31 -3(2) . . . . ?
C28 C29 C30 C31 3(2) . . . . ?
C29 C30 C31 C32 -4(2) . . . . ?
C30 C31 C32 N4 177.3(13) . . . . ?
C30 C31 C32 C27 4(2) . . . . ?
C32 N4 C26 N11 2.2(14) . . . . ?
C32 N4 C26 C33 -178.0(11) . . . . ?
C32 C27 C28 C29 2(2) . . . . ?
C33 N5 C37 C36 5.1(19) . . . . ?
C33 N5 C37 C38 -174.9(12) . . . . ?
C33 C34 C35 N12 -177.3(12) . . . . ?
C33 C34 C35 C36 2(2) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C35 N12 N13 C45 -177.7(12) . . . . ?
C35 C36 C37 N5 -2(2) . . . . ?
C35 C36 C37 C38 177.6(14) . . . . ?
C36 C37 C38 N6 179.1(13) . . . . ?
C36 C37 C38 N14 0(3) . . . . ?
C37 N5 C33 C26 175.5(11) . . . . ?
C37 N5 C33 C34 -4(2) . . . . ?
C38 N6 C44 C39 -0.6(15) . . . . ?
C38 N6 C44 C43 179.5(13) . . . . ?
C38 N14 C39 C40 178.6(15) . . . . ?
C38 N14 C39 C44 0.0(14) . . . . ?
C39 N14 C38 N6 -0.4(15) . . . . ?
C39 N14 C38 C37 179.2(14) . . . . ?
C39 C40 C41 C42 4(2) . . . . ?
C40 C39 C44 N6 -178.4(12) . . . . ?
C40 C39 C44 C43 2(2) . . . . ?
C40 C41 C42 C43 -3(2) . . . . ?
C41 C42 C43 C44 2(2) . . . . ?
C42 C43 C44 N6 179.1(13) . . . . ?
C42 C43 C44 C39 -0.8(19) . . . . ?
C44 N6 C38 N14 0.6(15) . . . . ?
C44 N6 C38 C37 -179.0(12) . . . . ?
C44 C39 C40 C41 -3(2) . . . . ?
C45 C46 C47 C48 2(3) . . . . ?
C46 C45 C50 C49 -2(2) . . . . ?
C46 C47 C48 C49 -1(3) . . . . ?
C47 C48 C49 C50 -1(3) . . . . ?
C48 C49 C50 C45 3(2) . . . . ?
C50 C45 C46 C47 0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_bb198               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: All crystals of the substance were slightly diffracted. 
The diffraction intensity decreases rapidly, so the diffractions were 
truncated only to I / sigma (I) greater than 3.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_13503dmf
_database_code_depnum_ccdc_archive 'CCDC 2178235'
loop_
_audit_author_name
_audit_author_address
'Marek Fronc'
;Slovak University of Technology (The Faculty of Chemical and Food Technology)
Slovakia
;
_audit_update_record             
;
2022-06-10 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C25 H17 N7), 2(C3 H7 N O)'
_chemical_formula_sum            'C56 H48 N16 O2'
_chemical_formula_weight         977.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.5322(4)
_cell_length_b                   11.0246(4)
_cell_length_c                   12.4797(4)
_cell_angle_alpha                103.400(3)
_cell_angle_beta                 106.838(3)
_cell_angle_gamma                112.929(3)
_cell_volume                     1175.70(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18876
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.69
_cell_measurement_theta_min      4.02
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.336
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22892
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.639
_diffrn_reflns_theta_min         4.021
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3509
_reflns_number_total             4438
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4438
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0743P)²+0.4152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1320
_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. Restrained planarity
 O1, C26, N1AA, C27, C28
 with sigma of 0.1
 O1A, C26A, N8A, C27A, C28A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(O1A)
Uanis(C26) = Uanis(C26A)
Uanis(N1AA) = Uanis(N8A)
Uanis(C27) = Uanis(C27A)
Uanis(C28) = Uanis(C28A)
4. Rigid body (RIGU) restrains
 O1, C26, N1AA, C27, C28, O1A, C26A, N8A, C27A, C28A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O1A, C26A, N8A, C27A, C28A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{O1, C26, N1AA, C27, C28}
6. Others
 Sof(O1A)=Sof(C26A)=Sof(H26A)=Sof(N8A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(O1)=Sof(C26)=Sof(H26)=Sof(N1AA)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
7.a Me refined with riding coordinates:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C27A(H27D,H27E,H27F), C28A(H28D,
 H28E,H28F)
7.b Aromatic/amide H refined with riding coordinates:
 N10(H10), N7(H7), C18(H18), C17(H17), C16(H16), C15(H15), C11(H11), C9(H9),
 C3(H3), C4(H4), C5(H5), C6(H6), C21(H21), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C26A(H26A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.75211(16) 0.73928(16) 0.66246(13) 0.0173(3) Uani 1 1 d . . . . .
N10 N 0.85194(17) 1.01088(16) 0.83154(13) 0.0179(3) Uani 1 1 d . . . . .
H10 H 0.863419 1.015070 0.765165 0.021 Uiso 1 1 calc R U . . .
N3 N 0.79615(17) 0.91639(16) 0.96437(13) 0.0190(3) Uani 1 1 d . . . . .
N7 N 0.75282(17) 0.72553(16) 0.44127(13) 0.0184(3) Uani 1 1 d . . . . .
H7 H 0.780253 0.811600 0.490470 0.022 Uiso 1 1 calc R U . . .
N1 N 0.67441(17) 0.48960(16) 0.37457(13) 0.0184(3) Uani 1 1 d . . . . .
N8 N 0.61410(17) 0.38400(17) 0.76115(13) 0.0195(3) Uani 1 1 d . . . . .
N9 N 0.59130(17) 0.26856(17) 0.69086(14) 0.0206(3) Uani 1 1 d . . . . .
C19 C 0.88357(19) 1.12327(19) 0.92992(16) 0.0178(4) Uani 1 1 d . . . . .
C18 C 0.9381(2) 1.2689(2) 0.95672(17) 0.0226(4) Uani 1 1 d . . . . .
H18 H 0.963525 1.309923 0.901753 0.027 Uiso 1 1 calc R U . . .
C17 C 0.9536(2) 1.3513(2) 1.06682(17) 0.0252(4) Uani 1 1 d . . . . .
H17 H 0.987782 1.450528 1.086928 0.030 Uiso 1 1 calc R U . . .
C16 C 0.9198(2) 1.2913(2) 1.14943(17) 0.0236(4) Uani 1 1 d . . . . .
H16 H 0.932332 1.351097 1.224419 0.028 Uiso 1 1 calc R U . . .
C15 C 0.8693(2) 1.1486(2) 1.12454(16) 0.0211(4) Uani 1 1 d . . . . .
H15 H 0.848678 1.109452 1.181741 0.025 Uiso 1 1 calc R U . . .
C14 C 0.84880(19) 1.06217(19) 1.01225(16) 0.0179(4) Uani 1 1 d . . . . .
C13 C 0.79919(19) 0.89132(19) 0.85685(15) 0.0171(4) Uani 1 1 d . . . . .
C12 C 0.7485(2) 0.7485(2) 0.77033(16) 0.0173(4) Uani 1 1 d . . . . .
C11 C 0.7010(2) 0.6311(2) 0.80258(16) 0.0180(4) Uani 1 1 d . . . . .
H11 H 0.698730 0.641916 0.879649 0.022 Uiso 1 1 calc R U . . .
C10 C 0.65723(19) 0.49827(19) 0.71994(16) 0.0176(4) Uani 1 1 d . . . . .
C9 C 0.65851(19) 0.48533(19) 0.60637(16) 0.0175(4) Uani 1 1 d . . . . .
H9 H 0.627681 0.395404 0.547401 0.021 Uiso 1 1 calc R U . . .
C8 C 0.70657(19) 0.60885(19) 0.58265(15) 0.0168(4) Uani 1 1 d . . . . .
C1 C 0.71005(19) 0.60474(19) 0.46497(15) 0.0164(4) Uani 1 1 d . . . . .
C2 C 0.6947(2) 0.5393(2) 0.28459(16) 0.0181(4) Uani 1 1 d . . . . .
C3 C 0.6720(2) 0.4656(2) 0.16704(17) 0.0247(4) Uani 1 1 d . . . . .
H3 H 0.636844 0.365598 0.137066 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7023(2) 0.5424(2) 0.09595(17) 0.0249(4) Uani 1 1 d . . . . .
H4 H 0.687523 0.494095 0.015999 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7545(2) 0.6901(2) 0.13895(17) 0.0224(4) Uani 1 1 d . . . . .
H5 H 0.774783 0.739716 0.087781 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7767(2) 0.7646(2) 0.25401(16) 0.0208(4) Uani 1 1 d . . . . .
H6 H 0.812335 0.864637 0.283442 0.025 Uiso 1 1 calc R U . . .
C7 C 0.7448(2) 0.6868(2) 0.32545(16) 0.0176(4) Uani 1 1 d . . . . .
C20 C 0.5478(2) 0.1553(2) 0.73290(16) 0.0196(4) Uani 1 1 d . . . . .
C21 C 0.5405(2) 0.0302(2) 0.66675(17) 0.0233(4) Uani 1 1 d . . . . .
H21 H 0.564497 0.024163 0.598603 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4981(2) -0.0855(2) 0.70099(19) 0.0281(5) Uani 1 1 d . . . . .
H22 H 0.492670 -0.171065 0.656063 0.034 Uiso 1 1 calc R U . . .
C23 C 0.4639(2) -0.0762(2) 0.7998(2) 0.0314(5) Uani 1 1 d . . . . .
H23 H 0.435191 -0.155445 0.823176 0.038 Uiso 1 1 calc R U . . .
C24 C 0.4712(2) 0.0493(2) 0.86614(18) 0.0287(5) Uani 1 1 d . . . . .
H24 H 0.447143 0.054977 0.934240 0.034 Uiso 1 1 calc R U . . .
C25 C 0.5130(2) 0.1644(2) 0.83307(17) 0.0227(4) Uani 1 1 d . . . . .
H25 H 0.518122 0.249711 0.878222 0.027 Uiso 1 1 calc R U . . .
O1 O 0.8311(5) 1.0160(3) 0.5731(3) 0.0269(7) Uani 0.807(2) 1 d D . P A 1
C26 C 0.8445(3) 1.0867(2) 0.5096(2) 0.0227(5) Uani 0.807(2) 1 d D . P A 1
H26 H 0.829087 1.039057 0.429313 0.027 Uiso 0.807(2) 1 calc R U P A 1
N1AA N 0.8784(7) 1.2231(4) 0.5424(4) 0.0192(6) Uani 0.807(2) 1 d D . P A 1
C27 C 0.9045(3) 1.3047(3) 0.6637(2) 0.0223(5) Uani 0.807(2) 1 d D . P A 1
H27A H 0.927941 1.402456 0.671929 0.033 Uiso 0.807(2) 1 calc R U P A 1
H27B H 0.812930 1.259238 0.676810 0.033 Uiso 0.807(2) 1 calc R U P A 1
H27C H 0.990233 1.307363 0.724261 0.033 Uiso 0.807(2) 1 calc R U P A 1
C28 C 0.9012(3) 1.2987(3) 0.4630(2) 0.0256(5) Uani 0.807(2) 1 d D . P A 1
H28A H 0.925062 1.397377 0.503369 0.038 Uiso 0.807(2) 1 calc R U P A 1
H28B H 0.985728 1.299183 0.444568 0.038 Uiso 0.807(2) 1 calc R U P A 1
H28C H 0.808235 1.250634 0.387222 0.038 Uiso 0.807(2) 1 calc R U P A 1
O1A O 0.854(3) 1.0270(14) 0.6013(17) 0.0269(7) Uani 0.193(2) 1 d D . P A 2
C26A C 0.8703(11) 1.1478(10) 0.6164(8) 0.0227(5) Uani 0.193(2) 1 d D . P A 2
H26A H 0.869392 1.199768 0.688229 0.027 Uiso 0.193(2) 1 calc R U P A 2
N8A N 0.889(3) 1.2095(17) 0.5385(17) 0.0192(6) Uani 0.193(2) 1 d D . P A 2
C27A C 0.8905(11) 1.1379(10) 0.4255(8) 0.0223(5) Uani 0.193(2) 1 d D . P A 2
H27D H 0.905678 1.200909 0.381026 0.033 Uiso 0.193(2) 1 calc R U P A 2
H27E H 0.973653 1.115348 0.443864 0.033 Uiso 0.193(2) 1 calc R U P A 2
H27F H 0.793297 1.049244 0.375646 0.033 Uiso 0.193(2) 1 calc R U P A 2
C28A C 0.9003(12) 1.3488(10) 0.5596(9) 0.0256(5) Uani 0.193(2) 1 d D . P A 2
H28D H 0.913768 1.377120 0.493073 0.038 Uiso 0.193(2) 1 calc R U P A 2
H28E H 0.807026 1.344522 0.563235 0.038 Uiso 0.193(2) 1 calc R U P A 2
H28F H 0.987790 1.419108 0.636742 0.038 Uiso 0.193(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C12 1.339(2) . ?
N2 C8 1.346(2) . ?
N10 H10 0.8800 . ?
N10 C19 1.375(2) . ?
N10 C13 1.367(2) . ?
N3 C14 1.384(2) . ?
N3 C13 1.318(2) . ?
N7 H7 0.8800 . ?
N7 C1 1.362(2) . ?
N7 C7 1.376(2) . ?
N1 C1 1.321(2) . ?
N1 C2 1.393(2) . ?
N8 N9 1.253(2) . ?
N8 C10 1.431(2) . ?
N9 C20 1.429(2) . ?
C19 C18 1.393(3) . ?
C19 C14 1.411(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.404(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.371(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.402(2) . ?
C13 C12 1.468(2) . ?
C12 C11 1.393(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.385(3) . ?
C10 C9 1.396(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.391(3) . ?
C8 C1 1.470(2) . ?
C2 C3 1.401(3) . ?
C2 C7 1.405(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(3) . ?
C20 C21 1.393(3) . ?
C20 C25 1.394(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(3) . ?
C25 H25 0.9500 . ?
O1 C26 1.233(4) . ?
C26 H26 0.9500 . ?
C26 N1AA 1.329(4) . ?
N1AA C27 1.453(4) . ?
N1AA C28 1.450(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O1A C26A 1.235(9) . ?
C26A H26A 0.9500 . ?
C26A N8A 1.327(9) . ?
N8A C27A 1.455(12) . ?
N8A C28A 1.448(9) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 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
C12 N2 C8 117.16(15) . . ?
C19 N10 H10 126.7 . . ?
C13 N10 H10 126.7 . . ?
C13 N10 C19 106.69(14) . . ?
C13 N3 C14 103.97(14) . . ?
C1 N7 H7 126.7 . . ?
C1 N7 C7 106.66(15) . . ?
C7 N7 H7 126.7 . . ?
C1 N1 C2 103.78(15) . . ?
N9 N8 C10 114.18(15) . . ?
N8 N9 C20 113.59(15) . . ?
N10 C19 C18 133.42(17) . . ?
N10 C19 C14 104.84(15) . . ?
C18 C19 C14 121.74(16) . . ?
C19 C18 H18 121.4 . . ?
C17 C18 C19 117.16(17) . . ?
C17 C18 H18 121.4 . . ?
C18 C17 H17 119.3 . . ?
C18 C17 C16 121.38(18) . . ?
C16 C17 H17 119.3 . . ?
C17 C16 H16 119.2 . . ?
C15 C16 C17 121.63(17) . . ?
C15 C16 H16 119.2 . . ?
C16 C15 H15 121.0 . . ?
C16 C15 C14 118.07(17) . . ?
C14 C15 H15 121.0 . . ?
N3 C14 C19 110.63(15) . . ?
N3 C14 C15 129.39(17) . . ?
C15 C14 C19 119.98(17) . . ?
N10 C13 C12 122.45(15) . . ?
N3 C13 N10 113.86(16) . . ?
N3 C13 C12 123.68(16) . . ?
N2 C12 C13 116.68(16) . . ?
N2 C12 C11 123.29(17) . . ?
C11 C12 C13 120.03(16) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 C12 118.62(16) . . ?
C10 C11 H11 120.7 . . ?
C11 C10 N8 115.23(15) . . ?
C11 C10 C9 119.29(17) . . ?
C9 C10 N8 125.48(17) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 C10 117.60(17) . . ?
C8 C9 H9 121.2 . . ?
N2 C8 C9 124.02(16) . . ?
N2 C8 C1 114.77(16) . . ?
C9 C8 C1 121.21(16) . . ?
N7 C1 C8 120.75(16) . . ?
N1 C1 N7 114.01(15) . . ?
N1 C1 C8 125.24(16) . . ?
N1 C2 C3 130.16(17) . . ?
N1 C2 C7 110.37(15) . . ?
C3 C2 C7 119.47(17) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.12(18) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.61(17) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.25(17) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 121.4 . . ?
C5 C6 C7 117.18(17) . . ?
C7 C6 H6 121.4 . . ?
N7 C7 C2 105.18(15) . . ?
N7 C7 C6 132.46(17) . . ?
C6 C7 C2 122.36(16) . . ?
C21 C20 N9 115.95(16) . . ?
C21 C20 C25 120.20(18) . . ?
C25 C20 N9 123.84(17) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.64(18) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.28(19) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.16(19) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.66(19) . . ?
C24 C25 H25 120.2 . . ?
O1 C26 H26 116.8 . . ?
O1 C26 N1AA 126.5(3) . . ?
N1AA C26 H26 116.8 . . ?
C26 N1AA C27 120.6(3) . . ?
C26 N1AA C28 121.9(3) . . ?
C28 N1AA C27 117.4(3) . . ?
N1AA C27 H27A 109.5 . . ?
N1AA C27 H27B 109.5 . . ?
N1AA C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1AA C28 H28A 109.5 . . ?
N1AA C28 H28B 109.5 . . ?
N1AA C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1A C26A H26A 118.0 . . ?
O1A C26A N8A 124.0(13) . . ?
N8A C26A H26A 118.0 . . ?
C26A N8A C27A 122.0(10) . . ?
C26A N8A C28A 120.9(11) . . ?
C28A N8A C27A 117.0(9) . . ?
N8A C27A H27D 109.5 . . ?
N8A C27A H27E 109.5 . . ?
N8A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
N8A C28A H28D 109.5 . . ?
N8A C28A H28E 109.5 . . ?
N8A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 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
_geom_hbond_publ_flag
N10 H10 O1 0.88 2.32 3.184(4) 165.5 . yes
N10 H10 O1A 0.88 2.06 2.92(2) 169.4 . yes
N7 H7 O1 0.88 2.02 2.890(3) 168.7 . yes
N7 H7 O1A 0.88 2.14 3.017(15) 175.7 . yes
C27 H27B N9 0.98 2.43 3.293(3) 146.6 1_565 yes
C27A H27E N7 0.98 2.44 3.155(10) 129.8 2_776 yes

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
N2 C12 C11 C10 1.0(3) . . . . ?
N2 C8 C1 N7 -1.7(2) . . . . ?
N2 C8 C1 N1 178.06(16) . . . . ?
N10 C19 C18 C17 178.85(18) . . . . ?
N10 C19 C14 N3 -0.56(19) . . . . ?
N10 C19 C14 C15 179.61(16) . . . . ?
N10 C13 C12 N2 -1.9(2) . . . . ?
N10 C13 C12 C11 177.66(16) . . . . ?
N3 C13 C12 N2 177.06(16) . . . . ?
N3 C13 C12 C11 -3.4(3) . . . . ?
N1 C2 C3 C4 -179.57(18) . . . . ?
N1 C2 C7 N7 -0.70(19) . . . . ?
N1 C2 C7 C6 178.83(16) . . . . ?
N8 N9 C20 C21 -171.86(16) . . . . ?
N8 N9 C20 C25 8.5(2) . . . . ?
N8 C10 C9 C8 -178.86(16) . . . . ?
N9 N8 C10 C11 -172.45(15) . . . . ?
N9 N8 C10 C9 7.3(2) . . . . ?
N9 C20 C21 C22 -179.52(16) . . . . ?
N9 C20 C25 C24 179.51(17) . . . . ?
C19 N10 C13 N3 -1.1(2) . . . . ?
C19 N10 C13 C12 177.88(15) . . . . ?
C19 C18 C17 C16 1.7(3) . . . . ?
C18 C19 C14 N3 179.68(16) . . . . ?
C18 C19 C14 C15 -0.2(3) . . . . ?
C18 C17 C16 C15 -0.4(3) . . . . ?
C17 C16 C15 C14 -1.3(3) . . . . ?
C16 C15 C14 N3 -178.28(17) . . . . ?
C16 C15 C14 C19 1.5(3) . . . . ?
C14 N3 C13 N10 0.75(19) . . . . ?
C14 N3 C13 C12 -178.25(16) . . . . ?
C14 C19 C18 C17 -1.5(3) . . . . ?
C13 N10 C19 C18 -179.3(2) . . . . ?
C13 N10 C19 C14 0.96(18) . . . . ?
C13 N3 C14 C19 -0.09(19) . . . . ?
C13 N3 C14 C15 179.72(18) . . . . ?
C13 C12 C11 C10 -178.53(16) . . . . ?
C12 N2 C8 C9 -0.8(2) . . . . ?
C12 N2 C8 C1 178.85(15) . . . . ?
C12 C11 C10 N8 178.31(15) . . . . ?
C12 C11 C10 C9 -1.5(2) . . . . ?
C11 C10 C9 C8 0.9(2) . . . . ?
C10 N8 N9 C20 -179.80(14) . . . . ?
C10 C9 C8 N2 0.3(3) . . . . ?
C10 C9 C8 C1 -179.39(15) . . . . ?
C9 C8 C1 N7 177.96(16) . . . . ?
C9 C8 C1 N1 -2.3(3) . . . . ?
C8 N2 C12 C13 179.69(15) . . . . ?
C8 N2 C12 C11 0.2(2) . . . . ?
C1 N7 C7 C2 0.44(18) . . . . ?
C1 N7 C7 C6 -179.02(19) . . . . ?
C1 N1 C2 C3 -178.89(19) . . . . ?
C1 N1 C2 C7 0.67(19) . . . . ?
C2 N1 C1 N7 -0.39(19) . . . . ?
C2 N1 C1 C8 179.82(16) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C2 C7 N7 178.91(16) . . . . ?
C3 C2 C7 C6 -1.6(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 N7 -179.43(18) . . . . ?
C5 C6 C7 C2 1.2(3) . . . . ?
C7 N7 C1 N1 0.0(2) . . . . ?
C7 N7 C1 C8 179.77(15) . . . . ?
C7 C2 C3 C4 0.9(3) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C21 C20 C25 C24 -0.1(3) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C20 0.1(3) . . . . ?
C25 C20 C21 C22 0.1(3) . . . . ?
O1 C26 N1AA C27 0.2(7) . . . . ?
O1 C26 N1AA C28 175.9(4) . . . . ?
O1A C26A N8A C27A 1(3) . . . . ?
O1A C26A N8A C28A 177(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_jo244
_database_code_depnum_ccdc_archive 'CCDC 2178237'
loop_
_audit_author_name
_audit_author_address
'Marek Fronc'
;Slovak University of Technology (The Faculty of Chemical and Food Technology)
Slovakia
;
_audit_update_record             
;
2022-06-10 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H15 N5'
_chemical_formula_sum            'C19 H15 N5'
_chemical_formula_weight         313.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0886(2)
_cell_length_b                   14.0373(4)
_cell_length_c                   13.5453(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.285(2)
_cell_angle_gamma                90
_cell_volume                     1528.72(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35521
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.83
_cell_measurement_theta_min      3.15
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.828
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27973
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.854
_diffrn_reflns_theta_min         4.551
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2524
_reflns_number_total             2902
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2902
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1160
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.27680(12) 0.40078(7) 0.07897(7) 0.0240(2) Uani 1 1 d . . . . .
N2 N 0.22442(11) 0.19486(6) 0.11323(6) 0.0207(2) Uani 1 1 d . . . . .
N3 N 0.22718(12) 0.24010(7) 0.27303(6) 0.0214(2) Uani 1 1 d . . . . .
N4 N 0.53474(12) 0.34381(7) 0.31338(7) 0.0229(2) Uani 1 1 d . . . . .
N5 N 0.56841(12) 0.39273(7) 0.39087(7) 0.0234(2) Uani 1 1 d . . . . .
C1 C 0.15391(13) 0.12146(8) 0.16148(8) 0.0213(3) Uani 1 1 d . . . . .
C2 C 0.09335(15) 0.03282(8) 0.12810(8) 0.0258(3) Uani 1 1 d . . . . .
H2 H 0.095387 0.013336 0.061074 0.031 Uiso 1 1 calc R U . . .
C3 C 0.03052(15) -0.02502(8) 0.19698(9) 0.0288(3) Uani 1 1 d . . . . .
H3 H -0.013090 -0.085696 0.176946 0.035 Uiso 1 1 calc R U . . .
C4 C 0.02938(15) 0.00363(9) 0.29640(9) 0.0278(3) Uani 1 1 d . . . . .
H4 H -0.015579 -0.038093 0.341814 0.033 Uiso 1 1 calc R U . . .
C5 C 0.09197(14) 0.09092(8) 0.32980(8) 0.0246(3) Uani 1 1 d . . . . .
H5 H 0.091686 0.109446 0.397233 0.029 Uiso 1 1 calc R U . . .
C6 C 0.15569(14) 0.15092(8) 0.26080(8) 0.0210(3) Uani 1 1 d . . . . .
C7 C 0.26491(13) 0.26374(8) 0.18399(8) 0.0201(2) Uani 1 1 d . . . . .
C8 C 0.33860(14) 0.35626(8) 0.16312(8) 0.0213(3) Uani 1 1 d . . . . .
C9 C 0.45862(14) 0.39869(8) 0.23201(8) 0.0223(3) Uani 1 1 d . . . . .
C10 C 0.51044(15) 0.49083(8) 0.21429(8) 0.0255(3) Uani 1 1 d . . . . .
H10 H 0.589997 0.521662 0.260341 0.031 Uiso 1 1 calc R U . . .
C11 C 0.44483(15) 0.53708(9) 0.12886(9) 0.0275(3) Uani 1 1 d . . . . .
H11 H 0.476882 0.600479 0.115436 0.033 Uiso 1 1 calc R U . . .
C12 C 0.33079(15) 0.48853(9) 0.06306(8) 0.0262(3) Uani 1 1 d . . . . .
H12 H 0.288871 0.519703 0.003260 0.031 Uiso 1 1 calc R U . . .
C13 C 0.65667(14) 0.34104(8) 0.47107(8) 0.0226(3) Uani 1 1 d . . . . .
C14 C 0.75314(15) 0.26088(9) 0.45792(9) 0.0261(3) Uani 1 1 d . . . . .
H14 H 0.765485 0.238269 0.393031 0.031 Uiso 1 1 calc R U . . .
C15 C 0.83104(15) 0.21436(9) 0.54064(9) 0.0277(3) Uani 1 1 d . . . . .
H15 H 0.898302 0.160097 0.532298 0.033 Uiso 1 1 calc R U . . .
C16 C 0.81136(16) 0.24658(9) 0.63544(9) 0.0283(3) Uani 1 1 d . . . . .
H16 H 0.861857 0.213147 0.691845 0.034 Uiso 1 1 calc R U . . .
C17 C 0.71788(16) 0.32767(9) 0.64778(9) 0.0294(3) Uani 1 1 d . . . . .
H17 H 0.705329 0.350015 0.712741 0.035 Uiso 1 1 calc R U . . .
C18 C 0.64266(15) 0.37626(9) 0.56580(8) 0.0261(3) Uani 1 1 d . . . . .
H18 H 0.582072 0.433120 0.574211 0.031 Uiso 1 1 calc R U . . .
C19 C 0.24106(15) 0.19619(9) 0.00701(8) 0.0255(3) Uani 1 1 d . . . . .
H19A H 0.134749 0.214625 -0.029723 0.038 Uiso 1 1 calc R U . . .
H19B H 0.272599 0.132620 -0.014266 0.038 Uiso 1 1 calc R U . . .
H19C H 0.327015 0.242200 -0.006285 0.038 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
N1 C8 1.3473(14) . ?
N1 C12 1.3323(15) . ?
N2 C1 1.3769(15) . ?
N2 C7 1.3754(13) . ?
N2 C19 1.4598(14) . ?
N3 C6 1.3812(15) . ?
N3 C7 1.3185(14) . ?
N4 N5 1.2590(13) . ?
N4 C9 1.4278(14) . ?
N5 C13 1.4305(13) . ?
C1 C2 1.3943(16) . ?
C1 C6 1.4060(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.3755(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.4065(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.3828(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3979(16) . ?
C7 C8 1.4692(16) . ?
C8 C9 1.4034(16) . ?
C9 C10 1.3886(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.3813(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.3891(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.3918(17) . ?
C13 C18 1.3913(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.3871(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.3870(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.3867(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.3858(16) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
C12 N1 C8 117.90(10) . . ?
C1 N2 C19 124.40(9) . . ?
C7 N2 C1 105.95(9) . . ?
C7 N2 C19 129.58(10) . . ?
C7 N3 C6 104.73(9) . . ?
N5 N4 C9 112.64(9) . . ?
N4 N5 C13 113.63(9) . . ?
N2 C1 C2 131.52(10) . . ?
N2 C1 C6 105.82(9) . . ?
C2 C1 C6 122.64(10) . . ?
C1 C2 H2 121.6 . . ?
C3 C2 C1 116.71(10) . . ?
C3 C2 H2 121.6 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.49(11) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.74(11) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C6 117.64(11) . . ?
C6 C5 H5 121.2 . . ?
N3 C6 C1 109.98(9) . . ?
N3 C6 C5 130.25(10) . . ?
C5 C6 C1 119.77(10) . . ?
N2 C7 C8 123.92(9) . . ?
N3 C7 N2 113.52(10) . . ?
N3 C7 C8 122.54(10) . . ?
N1 C8 C7 116.88(9) . . ?
N1 C8 C9 122.09(10) . . ?
C9 C8 C7 120.86(10) . . ?
C8 C9 N4 119.51(10) . . ?
C10 C9 N4 121.54(10) . . ?
C10 C9 C8 118.71(10) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.15(11) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.30(11) . . ?
C12 C11 H11 120.8 . . ?
N1 C12 C11 123.80(10) . . ?
N1 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
C14 C13 N5 123.58(10) . . ?
C18 C13 N5 115.84(10) . . ?
C18 C13 C14 120.58(10) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.25(11) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.42(12) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.91(11) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.31(11) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 120.3 . . ?
C17 C18 C13 119.42(11) . . ?
C17 C18 H18 120.3 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
N1 C8 C9 N4 -172.15(10) . . . . ?
N1 C8 C9 C10 2.39(17) . . . . ?
N2 C1 C2 C3 179.66(11) . . . . ?
N2 C1 C6 N3 -0.53(12) . . . . ?
N2 C1 C6 C5 -179.82(10) . . . . ?
N2 C7 C8 N1 41.59(15) . . . . ?
N2 C7 C8 C9 -143.15(11) . . . . ?
N3 C7 C8 N1 -136.56(11) . . . . ?
N3 C7 C8 C9 38.71(16) . . . . ?
N4 N5 C13 C14 24.18(15) . . . . ?
N4 N5 C13 C18 -156.49(10) . . . . ?
N4 C9 C10 C11 173.25(11) . . . . ?
N5 N4 C9 C8 -146.14(11) . . . . ?
N5 N4 C9 C10 39.47(14) . . . . ?
N5 C13 C14 C15 -178.57(10) . . . . ?
N5 C13 C18 C17 176.94(10) . . . . ?
C1 N2 C7 N3 0.42(12) . . . . ?
C1 N2 C7 C8 -177.87(10) . . . . ?
C1 C2 C3 C4 -0.71(17) . . . . ?
C2 C1 C6 N3 178.04(10) . . . . ?
C2 C1 C6 C5 -1.25(17) . . . . ?
C2 C3 C4 C5 -0.33(19) . . . . ?
C3 C4 C5 C6 0.61(18) . . . . ?
C4 C5 C6 N3 -178.98(11) . . . . ?
C4 C5 C6 C1 0.15(16) . . . . ?
C6 N3 C7 N2 -0.73(12) . . . . ?
C6 N3 C7 C8 177.58(10) . . . . ?
C6 C1 C2 C3 1.50(17) . . . . ?
C7 N2 C1 C2 -178.31(12) . . . . ?
C7 N2 C1 C6 0.08(11) . . . . ?
C7 N3 C6 C1 0.76(12) . . . . ?
C7 N3 C6 C5 179.96(11) . . . . ?
C7 C8 C9 N4 12.83(16) . . . . ?
C7 C8 C9 C10 -172.63(10) . . . . ?
C8 N1 C12 C11 -1.05(17) . . . . ?
C8 C9 C10 C11 -1.18(17) . . . . ?
C9 N4 N5 C13 -175.30(9) . . . . ?
C9 C10 C11 C12 -0.96(18) . . . . ?
C10 C11 C12 N1 2.19(18) . . . . ?
C12 N1 C8 C7 173.92(10) . . . . ?
C12 N1 C8 C9 -1.28(16) . . . . ?
C13 C14 C15 C16 0.83(18) . . . . ?
C14 C13 C18 C17 -3.71(18) . . . . ?
C14 C15 C16 C17 -2.19(18) . . . . ?
C15 C16 C17 C18 0.58(18) . . . . ?
C16 C17 C18 C13 2.34(18) . . . . ?
C18 C13 C14 C15 2.13(18) . . . . ?
C19 N2 C1 C2 4.39(18) . . . . ?
C19 N2 C1 C6 -177.22(9) . . . . ?
C19 N2 C7 N3 177.53(10) . . . . ?
C19 N2 C7 C8 -0.76(17) . . . . ?

_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_l3-5
_database_code_depnum_ccdc_archive 'CCDC 2178236'
loop_
_audit_author_name
_audit_author_address
'Marek Fronc'
;Slovak University of Technology (The Faculty of Chemical and Food Technology)
Slovakia
;
_audit_update_record             
;
2022-06-10 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H13 N5'
_chemical_formula_sum            'C18 H13 N5'
_chemical_formula_weight         299.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   10.1146(5)
_cell_length_b                   11.3094(5)
_cell_length_c                   15.8785(7)
_cell_angle_alpha                89.644(4)
_cell_angle_beta                 73.862(4)
_cell_angle_gamma                74.458(4)
_cell_volume                     1676.39(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18888
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.09
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27720
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.869
_diffrn_reflns_theta_min         2.905
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4314
_reflns_number_total             6283
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      0.922
_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)+(0.0557P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0957
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), N5(H5A), C20(H20), C21(H21), C22(H22),
 C23(H23), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.50661(12) 0.39125(11) 0.24457(8) 0.0202(3) Uani 1 1 d . . . . .
H1 H 0.569328 0.407538 0.268275 0.024 Uiso 1 1 calc R U . . .
N2 N 0.30328(12) 0.35646(12) 0.23517(8) 0.0232(3) Uani 1 1 d . . . . .
N3 N 0.40138(13) 0.42204(12) 0.42945(8) 0.0226(3) Uani 1 1 d . . . . .
N4 N 0.01375(13) 0.33695(12) 0.55279(8) 0.0246(3) Uani 1 1 d . . . . .
N005 N -0.00047(13) 0.30723(12) 0.63026(8) 0.0248(3) Uani 1 1 d . . . . .
C1 C 0.52363(15) 0.37210(14) 0.15613(10) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.63651(16) 0.36935(14) 0.08163(10) 0.0237(3) Uani 1 1 d . . . . .
H2 H 0.723233 0.383377 0.085445 0.028 Uiso 1 1 calc R U . . .
C3 C 0.61587(17) 0.34523(15) 0.00203(10) 0.0282(4) Uani 1 1 d . . . . .
H3 H 0.690688 0.342183 -0.050371 0.034 Uiso 1 1 calc R U . . .
C4 C 0.48819(17) 0.32507(16) -0.00407(11) 0.0301(4) Uani 1 1 d . . . . .
H4 H 0.478331 0.309118 -0.060358 0.036 Uiso 1 1 calc R U . . .
C5 C 0.37646(16) 0.32784(16) 0.06973(10) 0.0284(4) Uani 1 1 d . . . . .
H5 H 0.289747 0.314518 0.065256 0.034 Uiso 1 1 calc R U . . .
C6 C 0.39506(15) 0.35090(14) 0.15129(10) 0.0222(3) Uani 1 1 d . . . . .
C7 C 0.37464(15) 0.38026(14) 0.28843(10) 0.0204(3) Uani 1 1 d . . . . .
C8 C 0.32021(15) 0.38960(14) 0.38454(10) 0.0206(3) Uani 1 1 d . . . . .
C9 C 0.19135(15) 0.36350(14) 0.42466(10) 0.0222(3) Uani 1 1 d . . . . .
H9 H 0.136239 0.342726 0.390391 0.027 Uiso 1 1 calc R U . . .
C10 C 0.14527(15) 0.36838(14) 0.51504(10) 0.0215(3) Uani 1 1 d . . . . .
C11 C 0.22619(16) 0.40373(14) 0.56322(10) 0.0237(3) Uani 1 1 d . . . . .
H11 H 0.195908 0.409949 0.625668 0.028 Uiso 1 1 calc R U . . .
C12 C 0.35177(16) 0.42946(15) 0.51743(10) 0.0255(4) Uani 1 1 d . . . . .
H12 H 0.406524 0.453983 0.550377 0.031 Uiso 1 1 calc R U . . .
C13 C -0.13094(16) 0.27570(14) 0.66960(10) 0.0232(3) Uani 1 1 d . . . . .
C14 C -0.24616(16) 0.29978(15) 0.63435(10) 0.0254(4) Uani 1 1 d . . . . .
H14 H -0.241801 0.339616 0.581199 0.031 Uiso 1 1 calc R U . . .
C15 C -0.36733(16) 0.26489(15) 0.67782(11) 0.0297(4) Uani 1 1 d . . . . .
H15 H -0.447765 0.283072 0.655337 0.036 Uiso 1 1 calc R U . . .
C16 C -0.37172(17) 0.20342(15) 0.75414(11) 0.0297(4) Uani 1 1 d . . . . .
H16 H -0.453757 0.177115 0.782463 0.036 Uiso 1 1 calc R U . . .
C17 C -0.25732(17) 0.18043(16) 0.78896(11) 0.0310(4) Uani 1 1 d . . . . .
H17 H -0.261018 0.139103 0.841481 0.037 Uiso 1 1 calc R U . . .
C18 C -0.13707(17) 0.21773(15) 0.74719(11) 0.0282(4) Uani 1 1 d . . . . .
H18 H -0.059009 0.203591 0.771687 0.034 Uiso 1 1 calc R U . . .
N5 N 1.00855(12) 0.39541(12) 0.23620(8) 0.0234(3) Uani 1 1 d . . . . .
H5A H 1.096014 0.361665 0.239380 0.028 Uiso 1 1 calc R U . . .
N6 N 0.77233(12) 0.42702(12) 0.25971(8) 0.0219(3) Uani 1 1 d . . . . .
N7 N 1.02738(13) 0.17720(12) 0.32062(8) 0.0246(3) Uani 1 1 d . . . . .
N8 N 0.65214(13) 0.12137(12) 0.49358(8) 0.0258(3) Uani 1 1 d . . . . .
N9 N 0.66981(14) 0.03111(12) 0.54013(8) 0.0258(3) Uani 1 1 d . . . . .
C19 C 0.96623(16) 0.49481(15) 0.19000(10) 0.0230(3) Uani 1 1 d . . . . .
C20 C 1.04112(17) 0.56789(16) 0.13702(11) 0.0302(4) Uani 1 1 d . . . . .
H20 H 1.141207 0.554248 0.127369 0.036 Uiso 1 1 calc R U . . .
C21 C 0.96333(18) 0.66092(16) 0.09922(11) 0.0323(4) Uani 1 1 d . . . . .
H21 H 1.010850 0.712693 0.062648 0.039 Uiso 1 1 calc R U . . .
C22 C 0.81547(17) 0.68097(16) 0.11350(11) 0.0289(4) Uani 1 1 d . . . . .
H22 H 0.765144 0.745909 0.086328 0.035 Uiso 1 1 calc R U . . .
C23 C 0.74166(16) 0.60839(15) 0.16616(10) 0.0262(4) Uani 1 1 d . . . . .
H23 H 0.641573 0.622361 0.175578 0.031 Uiso 1 1 calc R U . . .
C24 C 0.81861(15) 0.51385(14) 0.20512(9) 0.0214(3) Uani 1 1 d . . . . .
C25 C 0.89008(15) 0.35911(14) 0.27598(10) 0.0211(3) Uani 1 1 d . . . . .
C26 C 0.89572(15) 0.25294(14) 0.32932(10) 0.0216(3) Uani 1 1 d . . . . .
C27 C 0.77089(16) 0.23401(15) 0.38502(10) 0.0229(3) Uani 1 1 d . . . . .
H27 H 0.680157 0.290591 0.390197 0.027 Uiso 1 1 calc R U . . .
C28 C 0.78257(16) 0.13088(15) 0.43247(10) 0.0229(3) Uani 1 1 d . . . . .
C29 C 0.91641(17) 0.04800(15) 0.42093(10) 0.0259(4) Uani 1 1 d . . . . .
H29 H 0.926811 -0.026067 0.450116 0.031 Uiso 1 1 calc R U . . .
C30 C 1.03405(16) 0.07654(15) 0.36569(10) 0.0267(4) Uani 1 1 d . . . . .
H30 H 1.125761 0.020906 0.359325 0.032 Uiso 1 1 calc R U . . .
C31 C 0.54194(17) 0.02644(15) 0.60515(10) 0.0246(4) Uani 1 1 d . . . . .
C32 C 0.40797(17) 0.10859(15) 0.61353(11) 0.0278(4) Uani 1 1 d . . . . .
H32 H 0.396624 0.169010 0.572320 0.033 Uiso 1 1 calc R U . . .
C33 C 0.29237(17) 0.10170(16) 0.68173(11) 0.0325(4) Uani 1 1 d . . . . .
H33 H 0.201158 0.158068 0.687908 0.039 Uiso 1 1 calc R U . . .
C34 C 0.30814(19) 0.01314(17) 0.74142(12) 0.0387(5) Uani 1 1 d . . . . .
H34 H 0.227926 0.008866 0.788482 0.046 Uiso 1 1 calc R U . . .
C35 C 0.4409(2) -0.06928(17) 0.73256(13) 0.0432(5) Uani 1 1 d . . . . .
H35 H 0.451348 -0.130524 0.773290 0.052 Uiso 1 1 calc R U . . .
C36 C 0.55821(18) -0.06278(15) 0.66467(11) 0.0332(4) Uani 1 1 d . . . . .
H36 H 0.649382 -0.119036 0.658810 0.040 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
N1 H1 0.8800 . ?
N1 C1 1.3777(19) . ?
N1 C7 1.3613(17) . ?
N2 C6 1.3864(19) . ?
N2 C7 1.3248(18) . ?
N3 C8 1.3443(18) . ?
N3 C12 1.3416(19) . ?
N4 N005 1.2527(17) . ?
N4 C10 1.4362(18) . ?
N005 C13 1.4318(18) . ?
C1 C2 1.391(2) . ?
C1 C6 1.406(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(2) . ?
C7 C8 1.465(2) . ?
C8 C9 1.391(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(2) . ?
C10 C11 1.394(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(2) . ?
C13 C18 1.386(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(2) . ?
C18 H18 0.9500 . ?
N5 H5A 0.8800 . ?
N5 C19 1.3754(19) . ?
N5 C25 1.3575(18) . ?
N6 C24 1.3946(19) . ?
N6 C25 1.3242(18) . ?
N7 C26 1.3469(18) . ?
N7 C30 1.337(2) . ?
N8 N9 1.2595(17) . ?
N8 C28 1.4341(19) . ?
N9 C31 1.4266(19) . ?
C19 C20 1.392(2) . ?
C19 C24 1.401(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.404(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(2) . ?
C25 C26 1.463(2) . ?
C26 C27 1.394(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(2) . ?
C28 C29 1.389(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(2) . ?
C31 C36 1.387(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(2) . ?
C36 H36 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
C1 N1 H1 126.4 . . ?
C7 N1 H1 126.4 . . ?
C7 N1 C1 107.21(12) . . ?
C7 N2 C6 104.83(12) . . ?
C12 N3 C8 116.59(13) . . ?
N005 N4 C10 112.86(12) . . ?
N4 N005 C13 114.04(13) . . ?
N1 C1 C2 132.58(14) . . ?
N1 C1 C6 105.15(12) . . ?
C2 C1 C6 122.26(14) . . ?
C1 C2 H2 121.8 . . ?
C3 C2 C1 116.45(14) . . ?
C3 C2 H2 121.8 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.06(14) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.45(15) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C6 117.67(14) . . ?
C6 C5 H5 121.2 . . ?
N2 C6 C1 109.91(13) . . ?
N2 C6 C5 129.99(14) . . ?
C5 C6 C1 120.10(14) . . ?
N1 C7 C8 123.19(13) . . ?
N2 C7 N1 112.89(13) . . ?
N2 C7 C8 123.89(13) . . ?
N3 C8 C7 116.77(13) . . ?
N3 C8 C9 123.42(14) . . ?
C9 C8 C7 119.80(13) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.67(14) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 N4 116.24(13) . . ?
C9 C10 C11 119.05(14) . . ?
C11 C10 N4 124.71(14) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.00(14) . . ?
C12 C11 H11 121.0 . . ?
N3 C12 C11 124.22(14) . . ?
N3 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
C14 C13 N005 123.91(14) . . ?
C18 C13 N005 115.53(13) . . ?
C18 C13 C14 120.57(14) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.11(15) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.29(15) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.24(15) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.89(16) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.85(15) . . ?
C17 C18 H18 120.1 . . ?
C19 N5 H5A 126.4 . . ?
C25 N5 H5A 126.4 . . ?
C25 N5 C19 107.14(12) . . ?
C25 N6 C24 104.14(12) . . ?
C30 N7 C26 116.51(13) . . ?
N9 N8 C28 113.40(13) . . ?
N8 N9 C31 113.48(13) . . ?
N5 C19 C20 132.43(14) . . ?
N5 C19 C24 105.26(13) . . ?
C20 C19 C24 122.31(14) . . ?
C19 C20 H20 121.6 . . ?
C21 C20 C19 116.88(14) . . ?
C21 C20 H20 121.6 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.51(15) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.41(15) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 121.1 . . ?
C22 C23 C24 117.90(14) . . ?
C24 C23 H23 121.1 . . ?
N6 C24 C19 110.06(13) . . ?
N6 C24 C23 129.93(14) . . ?
C23 C24 C19 120.00(14) . . ?
N5 C25 C26 122.25(13) . . ?
N6 C25 N5 113.40(13) . . ?
N6 C25 C26 124.33(13) . . ?
N7 C26 C25 115.68(13) . . ?
N7 C26 C27 123.46(14) . . ?
C27 C26 C25 120.86(13) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 C26 118.27(14) . . ?
C28 C27 H27 120.9 . . ?
C27 C28 N8 115.66(13) . . ?
C27 C28 C29 119.24(14) . . ?
C29 C28 N8 125.05(14) . . ?
C28 C29 H29 121.0 . . ?
C30 C29 C28 117.99(15) . . ?
C30 C29 H29 121.0 . . ?
N7 C30 C29 124.39(14) . . ?
N7 C30 H30 117.8 . . ?
C29 C30 H30 117.8 . . ?
C32 C31 N9 123.83(14) . . ?
C36 C31 N9 115.90(14) . . ?
C36 C31 C32 120.20(15) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.66(15) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.36(16) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.98(16) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.25(17) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 120.2 . . ?
C35 C36 C31 119.55(16) . . ?
C35 C36 H36 120.2 . . ?

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
N1 C1 C2 C3 179.03(16) . . . . ?
N1 C1 C6 N2 -0.38(17) . . . . ?
N1 C1 C6 C5 -179.97(14) . . . . ?
N1 C7 C8 N3 6.4(2) . . . . ?
N1 C7 C8 C9 -172.67(14) . . . . ?
N2 C7 C8 N3 -175.87(14) . . . . ?
N2 C7 C8 C9 5.1(2) . . . . ?
N3 C8 C9 C10 -1.4(2) . . . . ?
N4 N005 C13 C14 -13.1(2) . . . . ?
N4 N005 C13 C18 166.77(14) . . . . ?
N4 C10 C11 C12 179.06(14) . . . . ?
N005 N4 C10 C9 159.86(14) . . . . ?
N005 N4 C10 C11 -20.8(2) . . . . ?
N005 C13 C14 C15 179.79(14) . . . . ?
N005 C13 C18 C17 -178.18(14) . . . . ?
C1 N1 C7 N2 -0.61(17) . . . . ?
C1 N1 C7 C8 177.37(14) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C2 C1 C6 N2 178.65(14) . . . . ?
C2 C1 C6 C5 -0.9(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 N2 -178.58(16) . . . . ?
C4 C5 C6 C1 0.9(2) . . . . ?
C6 N2 C7 N1 0.36(17) . . . . ?
C6 N2 C7 C8 -177.60(14) . . . . ?
C6 C1 C2 C3 0.3(2) . . . . ?
C7 N1 C1 C2 -178.31(16) . . . . ?
C7 N1 C1 C6 0.57(16) . . . . ?
C7 N2 C6 C1 0.03(17) . . . . ?
C7 N2 C6 C5 179.56(17) . . . . ?
C7 C8 C9 C10 177.55(14) . . . . ?
C8 N3 C12 C11 1.3(2) . . . . ?
C8 C9 C10 N4 -178.18(13) . . . . ?
C8 C9 C10 C11 2.4(2) . . . . ?
C9 C10 C11 C12 -1.6(2) . . . . ?
C10 N4 N005 C13 179.86(12) . . . . ?
C10 C11 C12 N3 -0.3(2) . . . . ?
C12 N3 C8 C7 -179.45(14) . . . . ?
C12 N3 C8 C9 -0.4(2) . . . . ?
C13 C14 C15 C16 -1.9(2) . . . . ?
C14 C13 C18 C17 1.7(2) . . . . ?
C14 C15 C16 C17 2.3(2) . . . . ?
C15 C16 C17 C18 -0.6(2) . . . . ?
C16 C17 C18 C13 -1.3(2) . . . . ?
C18 C13 C14 C15 -0.1(2) . . . . ?
N5 C19 C20 C21 179.17(17) . . . . ?
N5 C19 C24 N6 -0.04(17) . . . . ?
N5 C19 C24 C23 -179.21(14) . . . . ?
N5 C25 C26 N7 -14.6(2) . . . . ?
N5 C25 C26 C27 165.38(14) . . . . ?
N6 C25 C26 N7 163.72(15) . . . . ?
N6 C25 C26 C27 -16.3(2) . . . . ?
N7 C26 C27 C28 -1.3(2) . . . . ?
N8 N9 C31 C32 3.8(2) . . . . ?
N8 N9 C31 C36 -172.96(14) . . . . ?
N8 C28 C29 C30 -173.63(15) . . . . ?
N9 N8 C28 C27 -174.79(14) . . . . ?
N9 N8 C28 C29 2.6(2) . . . . ?
N9 C31 C32 C33 -175.88(16) . . . . ?
N9 C31 C36 C35 176.62(16) . . . . ?
C19 N5 C25 N6 -0.06(18) . . . . ?
C19 N5 C25 C26 178.40(14) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C19 C24 N6 179.47(15) . . . . ?
C20 C19 C24 C23 0.3(2) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C23 C24 N6 -179.19(15) . . . . ?
C22 C23 C24 C19 -0.2(2) . . . . ?
C24 N6 C25 N5 0.03(17) . . . . ?
C24 N6 C25 C26 -178.39(14) . . . . ?
C24 C19 C20 C21 -0.2(3) . . . . ?
C25 N5 C19 C20 -179.38(17) . . . . ?
C25 N5 C19 C24 0.05(17) . . . . ?
C25 N6 C24 C19 0.00(17) . . . . ?
C25 N6 C24 C23 179.07(16) . . . . ?
C25 C26 C27 C28 178.73(14) . . . . ?
C26 N7 C30 C29 -1.5(2) . . . . ?
C26 C27 C28 N8 175.36(14) . . . . ?
C26 C27 C28 C29 -2.2(2) . . . . ?
C27 C28 C29 C30 3.7(2) . . . . ?
C28 N8 N9 C31 175.82(13) . . . . ?
C28 C29 C30 N7 -1.9(2) . . . . ?
C30 N7 C26 C25 -176.92(14) . . . . ?
C30 N7 C26 C27 3.1(2) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C32 C31 C36 C35 -0.3(3) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C34 C35 C36 C31 -0.4(3) . . . . ?
C36 C31 C32 C33 0.8(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.440 0.000 0.000 288.3 68.2 'MeOH + H2O'

_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_bb261
_database_code_depnum_ccdc_archive 'CCDC 2178233'
loop_
_audit_author_name
_audit_author_address
'Marek Fronc'
;Slovak University of Technology (The Faculty of Chemical and Food Technology)
Slovakia
;
_audit_update_record             
;
2022-06-10 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 Fe N10, 2(B F4), 3(H2 O), C2 H6 O'
_chemical_formula_sum            'C38 H36 B2 F8 Fe N10 O4'
_chemical_formula_weight         926.24
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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      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                   12.3214(6)
_cell_length_b                   15.2951(8)
_cell_length_c                   21.4537(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.579(2)
_cell_angle_gamma                90
_cell_volume                     4016.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    110
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            81395
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.329
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & 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                6029
_reflns_number_total             7081
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.763
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         7081
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.050
_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)+(0.0796P)²+7.8212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1431
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C27(H27), C16(H16), C3(H3), C17(H17), C24(H24), C6(H6), C5(H5),
 C29(H29), C18(H18), C32(H32), C34(H34), C14(H14), C11(H11), C28(H28), C21(H21),
  C23(H23), C33(H33), C22(H22), C35(H35), C4(H4), C10(H10), C36(H36), C9(H9)
2.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.70591(3) 0.52256(2) 0.19404(2) 0.01098(13) Uani 1 1 d . . . . .
F2 F 0.30267(15) 0.56256(13) 0.22857(9) 0.0285(4) Uani 1 1 d . . . . .
F3 F 0.13225(15) 0.50576(14) 0.20825(10) 0.0343(5) Uani 1 1 d . . . . .
F4 F 0.20009(16) 0.53961(13) 0.30877(9) 0.0309(5) Uani 1 1 d . . . . .
F1 F 0.26906(17) 0.42439(12) 0.26010(10) 0.0333(5) Uani 1 1 d . . . . .
O2 O 0.3264(2) 0.72035(16) 0.32817(13) 0.0239(5) Uani 1 1 d . . . . .
O3 O 0.15342(18) 0.74872(16) 0.23285(12) 0.0230(5) Uani 1 1 d . . . . .
N5 N 0.79935(18) 0.56605(15) 0.13828(11) 0.0126(5) Uani 1 1 d . . . . .
N9 N 0.75114(18) 0.40143(15) 0.20349(11) 0.0131(5) Uani 1 1 d . . . . .
F5 F 0.3460(3) 0.61603(17) 0.43196(11) 0.0582(7) Uani 1 1 d . . . . .
N1 N 0.61716(18) 0.62858(15) 0.20532(11) 0.0130(5) Uani 1 1 d . . . . .
N3 N 0.70609(19) 0.35124(16) 0.24153(11) 0.0147(5) Uani 1 1 d . . . . .
O1 O 1.2059(2) 0.74988(17) 0.11423(13) 0.0386(6) Uani 1 1 d . . . . .
H1 H 1.215973 0.802742 0.105948 0.058 Uiso 1 1 calc R U . . .
N6 N 0.67409(19) 0.50656(16) 0.06255(11) 0.0158(5) Uani 1 1 d . . . . .
N7 N 0.49246(19) 0.69257(16) 0.25794(11) 0.0150(5) Uani 1 1 d . . . . .
N4 N 0.82538(18) 0.57141(15) 0.25494(11) 0.0129(5) Uani 1 1 d . . . . .
F8 F 0.3352(2) 0.54197(17) 0.52167(11) 0.0513(7) Uani 1 1 d . . . . .
N10 N 0.62798(19) 0.49044(15) 0.11253(11) 0.0133(5) Uani 1 1 d . . . . .
N2 N 0.61966(18) 0.48219(15) 0.25502(11) 0.0124(5) Uani 1 1 d . . . . .
N8 N 0.98496(19) 0.64253(16) 0.26778(11) 0.0162(5) Uani 1 1 d . . . . .
O4 O 0.2622(3) 0.4211(2) 0.41489(16) 0.0429(7) Uani 1 1 d . . . . .
F6 F 0.4077(3) 0.6778(2) 0.52430(13) 0.0782(10) Uani 1 1 d . . . . .
F7 F 0.2277(2) 0.6565(2) 0.49568(16) 0.0823(11) Uani 1 1 d . . . . .
C30 C 0.7724(2) 0.55097(19) 0.07690(13) 0.0151(6) Uani 1 1 d . . . . .
C12 C 0.6352(2) 0.39946(18) 0.27462(13) 0.0139(6) Uani 1 1 d . . . . .
C2 C 0.5185(2) 0.75164(19) 0.21325(13) 0.0154(6) Uani 1 1 d . . . . .
C1 C 0.5524(2) 0.62055(19) 0.25096(13) 0.0138(6) Uani 1 1 d . . . . .
C13 C 0.8164(2) 0.35540(18) 0.16263(13) 0.0146(6) Uani 1 1 d . . . . .
C31 C 0.5318(2) 0.43757(19) 0.09977(13) 0.0149(6) Uani 1 1 d . . . . .
C26 C 0.8930(2) 0.60828(18) 0.15886(13) 0.0145(6) Uani 1 1 d . . . . .
C15 C 0.8391(3) 0.2388(2) 0.09124(15) 0.0236(7) Uani 1 1 d . . . . .
H15 H 0.811911 0.188200 0.068951 0.028 Uiso 1 1 calc R U . . .
C7 C 0.5976(2) 0.71170(18) 0.18043(13) 0.0131(6) Uani 1 1 d . . . . .
C27 C 0.9630(2) 0.63762(19) 0.11723(14) 0.0177(6) Uani 1 1 d . . . . .
H27 H 1.028172 0.668171 0.131679 0.021 Uiso 1 1 calc R U . . .
C16 C 0.9421(3) 0.2710(2) 0.08304(15) 0.0248(7) Uani 1 1 d . . . . .
H16 H 0.985525 0.242007 0.055567 0.030 Uiso 1 1 calc R U . . .
C19 C 0.9037(2) 0.61066(18) 0.22692(13) 0.0142(6) Uani 1 1 d . . . . .
C3 C 0.4772(2) 0.83493(19) 0.19769(14) 0.0187(6) Uani 1 1 d . . . . .
H3 H 0.423168 0.861461 0.219698 0.022 Uiso 1 1 calc R U . . .
C17 C 0.9814(2) 0.3452(2) 0.11478(15) 0.0216(7) Uani 1 1 d . . . . .
H17 H 1.052187 0.366378 0.109395 0.026 Uiso 1 1 calc R U . . .
C24 C 0.8111(2) 0.54849(19) 0.37114(13) 0.0164(6) Uani 1 1 d . . . . .
H24 H 0.742271 0.519743 0.366562 0.020 Uiso 1 1 calc R U . . .
C20 C 0.9596(2) 0.62161(18) 0.32701(14) 0.0159(6) Uani 1 1 d . . . . .
C6 C 0.6401(2) 0.75490(19) 0.13113(13) 0.0155(6) Uani 1 1 d . . . . .
H6 H 0.694265 0.728778 0.109040 0.019 Uiso 1 1 calc R U . . .
C5 C 0.5995(2) 0.8374(2) 0.11610(14) 0.0196(6) Uani 1 1 d . . . . .
H5 H 0.626526 0.868619 0.082864 0.024 Uiso 1 1 calc R U . . .
C29 C 0.8393(2) 0.5770(2) 0.03259(14) 0.0200(6) Uani 1 1 d . . . . .
H29 H 0.820241 0.565078 -0.010739 0.024 Uiso 1 1 calc R U . . .
C18 C 0.9187(2) 0.38875(19) 0.15428(14) 0.0171(6) Uani 1 1 d . . . . .
H18 H 0.945043 0.440516 0.175326 0.021 Uiso 1 1 calc R U . . .
C32 C 0.5247(2) 0.3775(2) 0.05060(14) 0.0192(6) Uani 1 1 d . . . . .
H32 H 0.582569 0.372027 0.025183 0.023 Uiso 1 1 calc R U . . .
C25 C 0.8584(2) 0.57811(18) 0.31918(13) 0.0141(6) Uani 1 1 d . . . . .
C34 C 0.3474(3) 0.3347(2) 0.07647(15) 0.0233(7) Uani 1 1 d . . . . .
H34 H 0.284225 0.298946 0.068747 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7760(2) 0.28024(19) 0.13182(14) 0.0187(6) Uani 1 1 d . . . . .
H14 H 0.706418 0.257697 0.138473 0.022 Uiso 1 1 calc R U . . .
C11 C 0.5840(2) 0.3668(2) 0.32381(14) 0.0184(6) Uani 1 1 d . . . . .
H11 H 0.595514 0.308170 0.337671 0.022 Uiso 1 1 calc R U . . .
C8 C 0.5530(2) 0.53641(19) 0.28235(13) 0.0139(6) Uani 1 1 d . . . . .
C28 C 0.9350(3) 0.6210(2) 0.05355(15) 0.0221(7) Uani 1 1 d . . . . .
H28 H 0.982011 0.640107 0.024144 0.027 Uiso 1 1 calc R U . . .
C21 C 1.0182(2) 0.6341(2) 0.38566(14) 0.0213(7) Uani 1 1 d . . . . .
H21 H 1.087415 0.662188 0.390471 0.026 Uiso 1 1 calc R U . . .
C23 C 0.8677(2) 0.5624(2) 0.42944(14) 0.0201(6) Uani 1 1 d . . . . .
H23 H 0.836627 0.543824 0.465739 0.024 Uiso 1 1 calc R U . . .
C33 C 0.4318(3) 0.3258(2) 0.03922(15) 0.0224(7) Uani 1 1 d . . . . .
H33 H 0.426021 0.284414 0.005984 0.027 Uiso 1 1 calc R U . . .
C22 C 0.9704(3) 0.6035(2) 0.43652(15) 0.0244(7) Uani 1 1 d . . . . .
H22 H 1.007945 0.610304 0.477432 0.029 Uiso 1 1 calc R U . . .
C35 C 0.3546(2) 0.3949(2) 0.12460(15) 0.0218(7) Uani 1 1 d . . . . .
H35 H 0.296009 0.400930 0.149429 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5191(2) 0.8764(2) 0.14874(15) 0.0208(7) Uani 1 1 d . . . . .
H4 H 0.492964 0.933053 0.136580 0.025 Uiso 1 1 calc R U . . .
C10 C 0.5152(2) 0.4221(2) 0.35232(14) 0.0204(6) Uani 1 1 d . . . . .
H10 H 0.478881 0.401090 0.386090 0.024 Uiso 1 1 calc R U . . .
C36 C 0.4470(2) 0.4468(2) 0.13700(14) 0.0191(6) Uani 1 1 d . . . . .
H36 H 0.452362 0.487944 0.170373 0.023 Uiso 1 1 calc R U . . .
C9 C 0.4988(2) 0.5083(2) 0.33190(14) 0.0179(6) Uani 1 1 d . . . . .
H9 H 0.452002 0.546469 0.351349 0.021 Uiso 1 1 calc R U . . .
C42 C 1.2460(3) 0.6139(2) 0.06688(17) 0.0305(8) Uani 1 1 d . . . . .
H42A H 1.207250 0.584404 0.098321 0.046 Uiso 1 1 calc R U . . .
H42B H 1.305602 0.576539 0.055966 0.046 Uiso 1 1 calc R U . . .
H42C H 1.195100 0.625339 0.029224 0.046 Uiso 1 1 calc R U . . .
C41 C 1.2915(3) 0.6979(3) 0.0928(2) 0.0432(10) Uani 1 1 d . . . . .
H41A H 1.348590 0.686325 0.128213 0.052 Uiso 1 1 calc R U . . .
H41B H 1.325510 0.730151 0.060071 0.052 Uiso 1 1 calc R U . . .
B1 B 0.2259(3) 0.5088(2) 0.25103(17) 0.0205(7) Uani 1 1 d . . . . .
B2 B 0.3323(3) 0.6254(3) 0.49474(17) 0.0270(8) Uani 1 1 d . . . . .
H4A H 0.289(6) 0.446(5) 0.447(4) 0.10(3) Uiso 1 1 d . . . . .
H4B H 0.245(5) 0.458(4) 0.382(3) 0.079(18) Uiso 1 1 d . . . . .
H3A H 0.184(4) 0.748(3) 0.194(2) 0.060(15) Uiso 1 1 d . . . . .
H3B H 0.157(3) 0.799(3) 0.240(2) 0.039(12) Uiso 1 1 d . . . . .
H2A H 0.321(4) 0.680(3) 0.355(2) 0.052(14) Uiso 1 1 d . . . . .
H2B H 0.282(3) 0.714(3) 0.3057(19) 0.022(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N5 1.875(2) . ?
Fe1 N9 1.939(2) . ?
Fe1 N1 1.986(2) . ?
Fe1 N4 1.998(2) . ?
Fe1 N10 1.959(2) . ?
Fe1 N2 1.882(2) . ?
F2 B1 1.380(4) . ?
F3 B1 1.391(4) . ?
F4 B1 1.396(4) . ?
F1 B1 1.402(4) . ?
O2 H2A 0.85(5) . ?
O2 H2B 0.69(4) . ?
O3 H3A 0.95(5) . ?
O3 H3B 0.79(5) . ?
N5 C30 1.341(4) . ?
N5 C26 1.352(4) . ?
N9 N3 1.291(3) . ?
N9 C13 1.440(4) . ?
F5 B2 1.384(4) . ?
N1 C1 1.338(4) . ?
N1 C7 1.389(4) . ?
N3 C12 1.397(4) . ?
O1 H1 0.8400 . ?
O1 C41 1.437(5) . ?
N6 N10 1.293(3) . ?
N6 C30 1.392(4) . ?
N7 C2 1.382(4) . ?
N7 C1 1.344(4) . ?
N4 C19 1.337(4) . ?
N4 C25 1.396(4) . ?
F8 B2 1.399(5) . ?
N10 C31 1.435(4) . ?
N2 C12 1.340(4) . ?
N2 C8 1.348(4) . ?
N8 C19 1.344(4) . ?
N8 C20 1.380(4) . ?
O4 H4A 0.82(8) . ?
O4 H4B 0.92(6) . ?
F6 B2 1.332(5) . ?
F7 B2 1.376(5) . ?
C30 C29 1.386(4) . ?
C12 C11 1.384(4) . ?
C2 C7 1.406(4) . ?
C2 C3 1.398(4) . ?
C1 C8 1.452(4) . ?
C13 C18 1.390(4) . ?
C13 C14 1.390(4) . ?
C31 C32 1.394(4) . ?
C31 C36 1.393(4) . ?
C26 C27 1.385(4) . ?
C26 C19 1.451(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(5) . ?
C15 C14 1.385(4) . ?
C7 C6 1.399(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(4) . ?
C24 C23 1.377(4) . ?
C20 C25 1.407(4) . ?
C20 C21 1.390(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.381(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.410(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.387(4) . ?
C18 H18 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.389(5) . ?
C34 C35 1.379(5) . ?
C14 H14 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.388(4) . ?
C8 C9 1.387(4) . ?
C28 H28 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.380(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.405(4) . ?
C33 H33 0.9500 . ?
C22 H22 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.388(4) . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.397(4) . ?
C36 H36 0.9500 . ?
C9 H9 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C41 1.484(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 N9 102.45(10) . . ?
N5 Fe1 N1 100.07(10) . . ?
N5 Fe1 N4 79.87(10) . . ?
N5 Fe1 N10 78.07(10) . . ?
N5 Fe1 N2 175.65(10) . . ?
N9 Fe1 N1 157.41(10) . . ?
N9 Fe1 N4 96.18(10) . . ?
N9 Fe1 N10 87.67(10) . . ?
N1 Fe1 N4 89.41(9) . . ?
N10 Fe1 N1 95.34(9) . . ?
N10 Fe1 N4 157.93(10) . . ?
N2 Fe1 N9 78.01(10) . . ?
N2 Fe1 N1 79.66(10) . . ?
N2 Fe1 N4 95.77(10) . . ?
N2 Fe1 N10 106.28(10) . . ?
H2A O2 H2B 104(5) . . ?
H3A O3 H3B 99(4) . . ?
C30 N5 Fe1 117.68(19) . . ?
C30 N5 C26 120.6(2) . . ?
C26 N5 Fe1 121.66(19) . . ?
N3 N9 Fe1 119.67(18) . . ?
N3 N9 C13 113.9(2) . . ?
C13 N9 Fe1 125.28(18) . . ?
C1 N1 Fe1 113.39(19) . . ?
C1 N1 C7 105.9(2) . . ?
C7 N1 Fe1 140.73(19) . . ?
N9 N3 C12 110.2(2) . . ?
C41 O1 H1 109.5 . . ?
N10 N6 C30 111.3(2) . . ?
C1 N7 C2 106.5(2) . . ?
C19 N4 Fe1 112.95(18) . . ?
C19 N4 C25 105.5(2) . . ?
C25 N4 Fe1 141.53(19) . . ?
N6 N10 Fe1 118.38(18) . . ?
N6 N10 C31 112.4(2) . . ?
C31 N10 Fe1 128.41(19) . . ?
C12 N2 Fe1 117.13(19) . . ?
C12 N2 C8 121.1(2) . . ?
C8 N2 Fe1 121.43(19) . . ?
C19 N8 C20 106.6(2) . . ?
H4A O4 H4B 113(6) . . ?
N5 C30 N6 114.4(2) . . ?
N5 C30 C29 121.6(3) . . ?
C29 C30 N6 124.0(3) . . ?
N2 C12 N3 114.5(2) . . ?
N2 C12 C11 121.3(3) . . ?
C11 C12 N3 124.3(3) . . ?
N7 C2 C7 107.0(2) . . ?
N7 C2 C3 130.9(3) . . ?
C3 C2 C7 122.1(3) . . ?
N1 C1 N7 112.8(2) . . ?
N1 C1 C8 116.7(2) . . ?
N7 C1 C8 130.4(3) . . ?
C18 C13 N9 118.5(3) . . ?
C14 C13 N9 120.0(3) . . ?
C14 C13 C18 121.5(3) . . ?
C32 C31 N10 119.7(3) . . ?
C36 C31 N10 119.4(3) . . ?
C36 C31 C32 120.9(3) . . ?
N5 C26 C27 121.0(3) . . ?
N5 C26 C19 108.4(2) . . ?
C27 C26 C19 130.5(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(3) . . ?
N1 C7 C2 107.8(2) . . ?
N1 C7 C6 131.3(3) . . ?
C6 C7 C2 121.0(3) . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 118.1(3) . . ?
C28 C27 H27 121.0 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
N4 C19 N8 113.1(2) . . ?
N4 C19 C26 117.0(2) . . ?
N8 C19 C26 129.8(3) . . ?
C2 C3 H3 121.8 . . ?
C4 C3 C2 116.4(3) . . ?
C4 C3 H3 121.8 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C25 C24 H24 121.3 . . ?
C23 C24 H24 121.3 . . ?
C23 C24 C25 117.5(3) . . ?
N8 C20 C25 106.9(2) . . ?
N8 C20 C21 130.8(3) . . ?
C21 C20 C25 122.3(3) . . ?
C7 C6 H6 121.6 . . ?
C5 C6 C7 116.8(3) . . ?
C5 C6 H6 121.6 . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C4 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C30 C29 H29 121.1 . . ?
C30 C29 C28 117.9(3) . . ?
C28 C29 H29 121.1 . . ?
C13 C18 H18 120.6 . . ?
C17 C18 C13 118.7(3) . . ?
C17 C18 H18 120.6 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 H32 120.4 . . ?
N4 C25 C20 107.9(2) . . ?
C24 C25 N4 131.7(3) . . ?
C24 C25 C20 120.4(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C35 C34 C33 120.5(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C12 C11 H11 121.0 . . ?
C12 C11 C10 118.1(3) . . ?
C10 C11 H11 121.0 . . ?
N2 C8 C1 108.3(2) . . ?
N2 C8 C9 120.9(3) . . ?
C9 C8 C1 130.8(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C20 C21 H21 121.8 . . ?
C22 C21 C20 116.4(3) . . ?
C22 C21 H21 121.8 . . ?
C24 C23 H23 119.2 . . ?
C24 C23 C22 121.6(3) . . ?
C22 C23 H23 119.2 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C21 C22 C23 121.8(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C3 C4 C5 122.0(3) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
C31 C36 H36 120.5 . . ?
C35 C36 C31 119.0(3) . . ?
C35 C36 H36 120.5 . . ?
C8 C9 C10 117.9(3) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
O1 C41 C42 109.8(3) . . ?
O1 C41 H41A 109.7 . . ?
O1 C41 H41B 109.7 . . ?
C42 C41 H41A 109.7 . . ?
C42 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
F2 B1 F3 109.9(3) . . ?
F2 B1 F4 110.1(3) . . ?
F2 B1 F1 109.5(3) . . ?
F3 B1 F4 109.9(3) . . ?
F3 B1 F1 109.5(3) . . ?
F4 B1 F1 108.0(3) . . ?
F5 B2 F8 107.9(3) . . ?
F6 B2 F5 111.7(3) . . ?
F6 B2 F8 111.7(3) . . ?
F6 B2 F7 112.8(4) . . ?
F7 B2 F5 105.6(3) . . ?
F7 B2 F8 106.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N5 C30 N6 2.2(3) . . . . ?
Fe1 N5 C30 C29 -176.8(2) . . . . ?
Fe1 N5 C26 C27 177.9(2) . . . . ?
Fe1 N5 C26 C19 0.7(3) . . . . ?
Fe1 N9 N3 C12 -5.4(3) . . . . ?
Fe1 N9 C13 C18 57.5(3) . . . . ?
Fe1 N9 C13 C14 -121.5(3) . . . . ?
Fe1 N1 C1 N7 -179.74(18) . . . . ?
Fe1 N1 C1 C8 -2.8(3) . . . . ?
Fe1 N1 C7 C2 178.8(2) . . . . ?
Fe1 N1 C7 C6 0.6(5) . . . . ?
Fe1 N4 C19 N8 -179.14(19) . . . . ?
Fe1 N4 C19 C26 -2.7(3) . . . . ?
Fe1 N4 C25 C24 -0.5(5) . . . . ?
Fe1 N4 C25 C20 177.6(2) . . . . ?
Fe1 N10 C31 C32 -139.2(2) . . . . ?
Fe1 N10 C31 C36 40.5(4) . . . . ?
Fe1 N2 C12 N3 -6.7(3) . . . . ?
Fe1 N2 C12 C11 173.3(2) . . . . ?
Fe1 N2 C8 C1 6.9(3) . . . . ?
Fe1 N2 C8 C9 -173.0(2) . . . . ?
N5 C30 C29 C28 -1.2(4) . . . . ?
N5 C26 C27 C28 -1.1(4) . . . . ?
N5 C26 C19 N4 1.4(3) . . . . ?
N5 C26 C19 N8 177.1(3) . . . . ?
N9 Fe1 N5 C30 81.6(2) . . . . ?
N9 Fe1 N5 C26 -95.8(2) . . . . ?
N9 Fe1 N2 C12 2.92(19) . . . . ?
N9 Fe1 N2 C8 176.5(2) . . . . ?
N9 N3 C12 N2 7.5(3) . . . . ?
N9 N3 C12 C11 -172.5(3) . . . . ?
N9 C13 C18 C17 -179.6(3) . . . . ?
N9 C13 C14 C15 178.0(3) . . . . ?
N1 Fe1 N5 C30 -96.6(2) . . . . ?
N1 Fe1 N5 C26 85.9(2) . . . . ?
N1 Fe1 N2 C12 179.5(2) . . . . ?
N1 Fe1 N2 C8 -6.9(2) . . . . ?
N1 C1 C8 N2 -2.2(3) . . . . ?
N1 C1 C8 C9 177.7(3) . . . . ?
N1 C7 C6 C5 177.2(3) . . . . ?
N3 N9 C13 C18 -135.0(3) . . . . ?
N3 N9 C13 C14 46.0(3) . . . . ?
N3 C12 C11 C10 -179.8(3) . . . . ?
N6 N10 C31 C32 30.2(4) . . . . ?
N6 N10 C31 C36 -150.1(3) . . . . ?
N6 C30 C29 C28 179.8(3) . . . . ?
N7 C2 C7 N1 0.7(3) . . . . ?
N7 C2 C7 C6 179.2(2) . . . . ?
N7 C2 C3 C4 -178.1(3) . . . . ?
N7 C1 C8 N2 174.1(3) . . . . ?
N7 C1 C8 C9 -6.0(5) . . . . ?
N4 Fe1 N5 C30 175.8(2) . . . . ?
N4 Fe1 N5 C26 -1.7(2) . . . . ?
N4 Fe1 N2 C12 -92.2(2) . . . . ?
N4 Fe1 N2 C8 81.4(2) . . . . ?
N10 Fe1 N5 C30 -3.3(2) . . . . ?
N10 Fe1 N5 C26 179.3(2) . . . . ?
N10 Fe1 N2 C12 86.9(2) . . . . ?
N10 Fe1 N2 C8 -99.5(2) . . . . ?
N10 N6 C30 N5 1.2(3) . . . . ?
N10 N6 C30 C29 -179.8(3) . . . . ?
N10 C31 C32 C33 179.1(3) . . . . ?
N10 C31 C36 C35 -179.5(3) . . . . ?
N2 C12 C11 C10 0.3(4) . . . . ?
N2 C8 C9 C10 -0.3(4) . . . . ?
N8 C20 C25 N4 1.5(3) . . . . ?
N8 C20 C25 C24 179.9(3) . . . . ?
N8 C20 C21 C22 -178.5(3) . . . . ?
C30 N5 C26 C27 0.5(4) . . . . ?
C30 N5 C26 C19 -176.7(2) . . . . ?
C30 N6 N10 Fe1 -4.0(3) . . . . ?
C30 N6 N10 C31 -174.5(2) . . . . ?
C30 C29 C28 C27 0.6(5) . . . . ?
C12 N2 C8 C1 -179.7(2) . . . . ?
C12 N2 C8 C9 0.4(4) . . . . ?
C12 C11 C10 C9 -0.2(4) . . . . ?
C2 N7 C1 N1 0.8(3) . . . . ?
C2 N7 C1 C8 -175.6(3) . . . . ?
C2 C7 C6 C5 -0.9(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C1 N1 C7 C2 -0.2(3) . . . . ?
C1 N1 C7 C6 -178.5(3) . . . . ?
C1 N7 C2 C7 -0.9(3) . . . . ?
C1 N7 C2 C3 176.8(3) . . . . ?
C1 C8 C9 C10 179.8(3) . . . . ?
C13 N9 N3 C12 -173.6(2) . . . . ?
C31 C32 C33 C34 0.3(4) . . . . ?
C26 N5 C30 N6 179.7(2) . . . . ?
C26 N5 C30 C29 0.7(4) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C7 N1 C1 N7 -0.4(3) . . . . ?
C7 N1 C1 C8 176.5(2) . . . . ?
C7 C2 C3 C4 -0.7(4) . . . . ?
C7 C6 C5 C4 0.0(4) . . . . ?
C27 C26 C19 N4 -175.5(3) . . . . ?
C27 C26 C19 N8 0.2(5) . . . . ?
C16 C15 C14 C13 1.7(5) . . . . ?
C16 C17 C18 C13 1.5(4) . . . . ?
C19 N4 C25 C24 -179.0(3) . . . . ?
C19 N4 C25 C20 -0.9(3) . . . . ?
C19 N8 C20 C25 -1.6(3) . . . . ?
C19 N8 C20 C21 175.7(3) . . . . ?
C19 C26 C27 C28 175.5(3) . . . . ?
C3 C2 C7 N1 -177.2(2) . . . . ?
C3 C2 C7 C6 1.2(4) . . . . ?
C24 C23 C22 C21 1.9(5) . . . . ?
C20 N8 C19 N4 1.1(3) . . . . ?
C20 N8 C19 C26 -174.7(3) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C6 C5 C4 C3 0.6(5) . . . . ?
C18 C13 C14 C15 -1.0(4) . . . . ?
C32 C31 C36 C35 0.2(4) . . . . ?
C25 N4 C19 N8 -0.1(3) . . . . ?
C25 N4 C19 C26 176.3(2) . . . . ?
C25 C24 C23 C22 -1.2(5) . . . . ?
C25 C20 C21 C22 -1.7(4) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
C14 C13 C18 C17 -0.6(4) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C11 C10 C9 C8 0.2(4) . . . . ?
C8 N2 C12 N3 179.7(2) . . . . ?
C8 N2 C12 C11 -0.4(4) . . . . ?
C21 C20 C25 N4 -176.0(3) . . . . ?
C21 C20 C25 C24 2.4(4) . . . . ?
C23 C24 C25 N4 177.0(3) . . . . ?
C23 C24 C25 C20 -0.9(4) . . . . ?
C33 C34 C35 C36 -0.8(5) . . . . ?
C35 C34 C33 C32 0.4(5) . . . . ?
C36 C31 C32 C33 -0.6(4) . . . . ?

_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_bb199
_database_code_depnum_ccdc_archive 'CCDC 2178232'
loop_
_audit_author_name
_audit_author_address
'Marek Fronc'
;Slovak University of Technology (The Faculty of Chemical and Food Technology)
Slovakia
;
_audit_update_record             
;
2022-06-10 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C50 H34 Fe N14, 1.75(C F3 O3 S), 0.75(C2 H6 O), C H3 N O2'
_chemical_formula_sum            'C54.25 H41.50 F5.25 Fe N15 O8 S1.75'
_chemical_formula_weight         1243.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   13.2426(4)
_cell_length_b                   14.0283(4)
_cell_length_c                   15.6093(5)
_cell_angle_alpha                76.494(2)
_cell_angle_beta                 87.725(3)
_cell_angle_gamma                82.131(2)
_cell_volume                     2792.93(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29798
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.06
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.569
_exptl_absorpt_coefficient_mu    3.526
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1274
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1447
_diffrn_reflns_av_unetI/netI     0.1120
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            99703
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.666
_diffrn_reflns_theta_min         2.912
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4994
_reflns_number_total             10546
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         10546
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.0853
_refine_ls_restrained_S_all      0.947
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1655P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2278
_refine_ls_wR_factor_ref         0.2766
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 F5T-C2T
 1.35 with sigma of 0.003
 F4T-C2T
 1.35 with sigma of 0.003
 F6T-C2T
 1.35 with sigma of 0.003
 F6T-F4T
 2.35 with sigma of 0.003
 F6T-F5T
 2.35 with sigma of 0.003
 F5T-F4T
 2.35 with sigma of 0.003
 O1T-S1T
 1.45 with sigma of 0.003
 O2T-S1T
 1.45 with sigma of 0.003
 O3T-S1T
 1.45 with sigma of 0.003
 O1T-O2T
 2.45 with sigma of 0.003
 O1T-O3T
 2.45 with sigma of 0.003
 O2T-O3T
 2.45 with sigma of 0.003
3. Rigid bond restraints
 F5T, F4T, C2T, F6T, O1T, O3T, O2T, S1T, F2T, F3T, F1T
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F5T \\sim F4T \\sim C2T \\sim F6T \\sim O1T \\sim O3T \\sim O2T \\sim S1T \\sim
F2T \\sim F3T \\sim F1T: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
5. Others
 Fixed Sof: S1T(0.5) S2T(0.75) S3T(0.5) F1T(0.5) F2T(0.5) F3T(0.5) F4T(0.75)
 F5T(0.75) F6T(0.75) F7T(0.5) F8T(0.5) F9T(0.5) O1E(0.5) H1E(0.5) O1T(0.5)
 O2E(0.25) H2E(0.25) O2T(0.5) O3T(0.5) O4T(0.75) O5T(0.75) O6T(0.75) O7T(0.5)
 O8T(0.5) O9T(0.5) C1E(0.5) H1EA(0.5) H1EB(0.5) C1T(0.5) C2E(0.5) H2EA(0.5)
 H2EB(0.5) H2EC(0.5) C2T(0.75) C3E(0.25) H3EA(0.25) H3EB(0.25) C3T(0.5)
 C4E(0.25) H4EA(0.25) H4EB(0.25) H4EC(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C1E(H1EA,H1EB), C3E(H3EA,H3EB)
6.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N10(H10), N11(H11), N14(H14), C1AA(H1AA), C3(H3), C5(H5), C6(H6),
 C9(H9), C11(H11A), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C34(H34),
  C36(H36), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47),
 C48(H48), C49(H49), C50(H50)
6.c Idealised Me refined as rotating group:
 C1N(H1NA,H1NB,H1NC), C2E(H2EA,H2EB,H2EC), C4E(H4EA,H4EB,H4EC)
6.d Idealised tetrahedral OH refined as rotating group:
 O1E(H1E), O2E(H2E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.30320(8) 0.23351(6) 0.66496(7) 0.0424(3) Uani 1 1 d . . . . .
S1T S 0.5132(5) -0.2576(4) 0.9220(3) 0.0990(17) Uani 0.5 1 d D U P A 1
S2T S 0.75391(16) 0.48253(15) 0.71964(16) 0.0423(5) Uani 0.75 1 d . . P B 1
S3T S 0.6800(3) -0.1450(3) 0.7894(2) 0.0625(10) Uani 0.5 1 d . . P C 2
F1T F 0.3842(12) -0.3401(10) 1.0334(10) 0.135(5) Uani 0.5 1 d . . P A 1
F2T F 0.4698(11) -0.4382(9) 0.9689(11) 0.135(5) Uani 0.5 1 d . . P A 1
F3T F 0.5382(11) -0.3871(10) 1.0673(10) 0.134(5) Uani 0.5 1 d . . P A 1
F4T F 0.6558(9) 0.5278(14) 0.8724(10) 0.304(9) Uani 0.75 1 d D U P B 1
F5T F 0.8013(11) 0.4095(8) 0.8909(10) 0.263(8) Uani 0.75 1 d D U P B 1
F6T F 0.8159(11) 0.5759(8) 0.8278(11) 0.256(7) Uani 0.75 1 d D U P B 1
F7T F 0.8009(10) -0.0446(8) 0.8343(9) 0.114(4) Uani 0.5 1 d . . P C 2
F8T F 0.8400(8) -0.0841(9) 0.7152(7) 0.101(3) Uani 0.5 1 d . . P C 2
F9T F 0.8666(7) -0.1856(8) 0.8327(6) 0.079(3) Uani 0.5 1 d . . P C 2
O1E O 0.4432(8) -0.1962(7) 0.9093(8) 0.062(3) Uani 0.5 1 d . . P D 2
H1E H 0.492953 -0.180827 0.876289 0.092 Uiso 0.5 1 calc R U P D 2
O1N O -0.1116(7) 0.1884(7) 0.5972(6) 0.137(3) Uani 1 1 d . . . . .
O1T O 0.6042(8) -0.3034(10) 0.8852(9) 0.138(6) Uani 0.5 1 d D U P A 1
O2E O 0.8157(9) 0.4986(7) 0.7938(7) 0.009(2) Uiso 0.25 1 d . . P E 2
H2E H 0.865063 0.518759 0.762562 0.013 Uiso 0.25 1 calc R U P E 2
O2N O -0.0544(10) 0.1860(7) 0.7267(8) 0.170(4) Uani 1 1 d . . . . .
O2T O 0.5306(11) -0.1879(8) 0.9738(8) 0.138(6) Uani 0.5 1 d D U P A 1
O3T O 0.4264(10) -0.2272(15) 0.8637(12) 0.213(12) Uani 0.5 1 d D U P A 1
O4T O 0.6937(4) 0.5728(4) 0.6775(4) 0.0463(14) Uani 0.75 1 d . . P B 1
O5T O 0.8462(8) 0.4553(8) 0.6831(7) 0.092(4) Uani 0.75 1 d . . P B 1
O6T O 0.6946(4) 0.4002(4) 0.7506(4) 0.0477(15) Uani 0.75 1 d . . P B 1
O7T O 0.6211(10) -0.0593(9) 0.7434(7) 0.104(5) Uani 0.5 1 d . . P C 2
O8T O 0.7041(6) -0.2194(5) 0.7444(5) 0.0357(18) Uani 0.5 1 d . . P C 2
O9T O 0.6498(8) -0.1773(8) 0.8808(7) 0.072(3) Uani 0.5 1 d . . P C 2
N1 N 0.3755(4) 0.1927(3) 0.5643(4) 0.0453(13) Uani 1 1 d . . . . .
N1N N -0.1279(9) 0.1842(7) 0.6765(8) 0.114(3) Uani 1 1 d . . . . .
N2 N 0.2001(4) 0.2815(3) 0.5781(4) 0.0417(12) Uani 1 1 d . . . . .
N3 N 0.1954(4) 0.2922(3) 0.7360(4) 0.0443(13) Uani 1 1 d . . . . .
N4 N 0.2694(4) 0.0978(3) 0.7122(3) 0.0444(13) Uani 1 1 d . . . . .
N5 N 0.4080(4) 0.1858(3) 0.7495(3) 0.0433(13) Uani 1 1 d . . . . .
N6 N 0.3750(4) 0.3519(3) 0.6454(3) 0.0424(12) Uani 1 1 d . . . . .
N7 N 0.3738(4) 0.1956(4) 0.4211(4) 0.0471(13) Uani 1 1 d . . . . .
H7 H 0.352022 0.206241 0.366695 0.057 Uiso 1 1 calc R U . . .
N8 N -0.0304(4) 0.3877(4) 0.3907(4) 0.0488(13) Uani 1 1 d . . . . .
N9 N -0.0173(4) 0.3551(4) 0.3223(4) 0.0502(14) Uani 1 1 d . . . . .
N10 N 0.0386(4) 0.3722(4) 0.7402(4) 0.0472(13) Uani 1 1 d . . . . .
H10 H -0.022199 0.402886 0.722806 0.057 Uiso 1 1 calc R U . . .
N11 N 0.3193(4) -0.0532(3) 0.7939(4) 0.0479(14) Uani 1 1 d . . . . .
H11 H 0.354763 -0.101305 0.831765 0.058 Uiso 1 1 calc R U . . .
N12 N 0.6398(4) 0.0721(4) 0.9351(4) 0.0527(14) Uani 1 1 d . . . . .
N13 N 0.7084(4) 0.1253(4) 0.9324(4) 0.0512(14) Uani 1 1 d . . . . .
N14 N 0.5000(4) 0.4224(3) 0.6853(4) 0.0435(13) Uani 1 1 d . . . . .
H14 H 0.553377 0.430016 0.713622 0.052 Uiso 1 1 calc R U . . .
C1 C 0.3205(5) 0.2192(4) 0.4896(5) 0.0453(16) Uani 1 1 d . . . . .
C1AA C 0.6387(5) 0.0756(5) 0.4586(5) 0.0582(19) Uani 1 1 d . . . . .
H1AA H 0.698847 0.051419 0.431009 0.070 Uiso 1 1 calc R U . . .
C1E C 0.432(2) -0.2975(16) 0.915(2) 0.135(12) Uani 0.5 1 d . . P D 2
H1EA H 0.360341 -0.308247 0.930197 0.162 Uiso 0.5 1 calc R U P D 2
H1EB H 0.476405 -0.340890 0.961254 0.162 Uiso 0.5 1 calc R U P D 2
C1N C -0.2253(10) 0.1801(10) 0.7067(9) 0.143(5) Uani 1 1 d . . . . .
H1NA H -0.272713 0.216440 0.659987 0.214 Uiso 1 1 calc R U . . .
H1NB H -0.235406 0.210069 0.757671 0.214 Uiso 1 1 calc R U . . .
H1NC H -0.237885 0.110993 0.724114 0.214 Uiso 1 1 calc R U . . .
C1T C 0.4784(16) -0.3586(11) 1.0014(14) 0.080(5) Uani 0.5 1 d . . P A 1
C2 C 0.4699(5) 0.1512(4) 0.4517(5) 0.0462(16) Uani 1 1 d . . . . .
C2E C 0.462(2) -0.327(2) 0.819(2) 0.142(10) Uani 0.5 1 d . . P D 2
H2EA H 0.517642 -0.290666 0.790484 0.214 Uiso 0.5 1 calc R U P D 2
H2EB H 0.402570 -0.308975 0.780049 0.214 Uiso 0.5 1 calc R U P D 2
H2EC H 0.484367 -0.398100 0.828501 0.214 Uiso 0.5 1 calc R U P D 2
C2T C 0.7564(9) 0.5032(9) 0.8567(12) 0.272(13) Uani 0.75 1 d D U P B 1
C3 C 0.5539(5) 0.1140(5) 0.4088(5) 0.0563(18) Uani 1 1 d . . . . .
H3 H 0.552883 0.115082 0.347719 0.068 Uiso 1 1 calc R U . . .
C3E C 0.769(4) 0.440(4) 0.754(4) 0.114(18) Uiso 0.25 1 d . . P E 2
H3EA H 0.695549 0.464991 0.743719 0.136 Uiso 0.25 1 calc R U P E 2
H3EB H 0.776945 0.370645 0.787006 0.136 Uiso 0.25 1 calc R U P E 2
C3T C 0.8013(12) -0.1138(9) 0.7921(9) 0.049(3) Uani 0.5 1 d . . P C 2
C4E C 0.840(3) 0.456(2) 0.653(2) 0.026(7) Uiso 0.25 1 d . . P E 2
H4EA H 0.793410 0.481916 0.603033 0.039 Uiso 0.25 1 calc R U P E 2
H4EB H 0.877264 0.392541 0.647554 0.039 Uiso 0.25 1 calc R U P E 2
H4EC H 0.888594 0.503275 0.652410 0.039 Uiso 0.25 1 calc R U P E 2
C5 C 0.6397(5) 0.0706(5) 0.5483(5) 0.0553(18) Uani 1 1 d . . . . .
H5 H 0.699865 0.041982 0.580760 0.066 Uiso 1 1 calc R U . . .
C6 C 0.5548(5) 0.1066(4) 0.5914(5) 0.0494(17) Uani 1 1 d . . . . .
H6 H 0.555071 0.102201 0.653059 0.059 Uiso 1 1 calc R U . . .
C7 C 0.4697(5) 0.1493(4) 0.5412(5) 0.0444(16) Uani 1 1 d . . . . .
C8 C 0.2175(5) 0.2690(4) 0.4948(4) 0.0436(15) Uani 1 1 d . . . . .
C9 C 0.1455(5) 0.3016(4) 0.4303(5) 0.0463(16) Uani 1 1 d . . . . .
H9 H 0.158651 0.291880 0.372500 0.056 Uiso 1 1 calc R U . . .
C10 C 0.0524(5) 0.3494(4) 0.4524(4) 0.0428(15) Uani 1 1 d . . . . .
C11 C 0.0327(5) 0.3654(4) 0.5363(4) 0.0429(15) Uani 1 1 d . . . . .
H11A H -0.030492 0.399459 0.550395 0.051 Uiso 1 1 calc R U . . .
C12 C 0.1094(5) 0.3298(4) 0.5994(4) 0.0425(15) Uani 1 1 d . . . . .
C13 C 0.1111(5) 0.3334(4) 0.6901(4) 0.0400(14) Uani 1 1 d . . . . .
C14 C 0.0778(5) 0.3547(4) 0.8236(5) 0.0498(17) Uani 1 1 d . . . . .
C15 C 0.0372(6) 0.3792(5) 0.9004(5) 0.062(2) Uani 1 1 d . . . . .
H15 H -0.029562 0.413338 0.902897 0.075 Uiso 1 1 calc R U . . .
C16 C 0.1002(6) 0.3507(6) 0.9727(5) 0.066(2) Uani 1 1 d . . . . .
H16 H 0.075180 0.365409 1.026671 0.079 Uiso 1 1 calc R U . . .
C17 C 0.1980(6) 0.3018(5) 0.9706(5) 0.062(2) Uani 1 1 d . . . . .
H17 H 0.238037 0.284880 1.022425 0.075 Uiso 1 1 calc R U . . .
C18 C 0.2381(5) 0.2774(4) 0.8954(5) 0.0498(17) Uani 1 1 d . . . . .
H18 H 0.304928 0.243012 0.893971 0.060 Uiso 1 1 calc R U . . .
C19 C 0.1768(5) 0.3051(4) 0.8210(4) 0.0463(16) Uani 1 1 d . . . . .
C20 C -0.0953(5) 0.3879(4) 0.2596(4) 0.0444(15) Uani 1 1 d . . . . .
C21 C -0.0734(6) 0.3643(5) 0.1787(5) 0.0564(18) Uani 1 1 d . . . . .
H21 H -0.008865 0.329494 0.168810 0.068 Uiso 1 1 calc R U . . .
C22 C -0.1455(6) 0.3915(5) 0.1125(5) 0.063(2) Uani 1 1 d . . . . .
H22 H -0.131359 0.373653 0.057742 0.075 Uiso 1 1 calc R U . . .
C23 C -0.2373(6) 0.4441(6) 0.1263(6) 0.065(2) Uani 1 1 d . . . . .
H23 H -0.286038 0.465673 0.080468 0.078 Uiso 1 1 calc R U . . .
C24 C -0.2582(6) 0.4655(6) 0.2073(6) 0.068(2) Uani 1 1 d . . . . .
H24 H -0.322559 0.500365 0.217314 0.082 Uiso 1 1 calc R U . . .
C25 C -0.1881(6) 0.4376(5) 0.2740(5) 0.0587(19) Uani 1 1 d . . . . .
H25 H -0.204131 0.452617 0.329610 0.070 Uiso 1 1 calc R U . . .
C26 C 0.3353(5) 0.0433(4) 0.7716(4) 0.0437(15) Uani 1 1 d . . . . .
C27 C 0.2362(5) -0.0613(4) 0.7454(5) 0.0482(16) Uani 1 1 d . . . . .
C28 C 0.1877(6) -0.1412(5) 0.7406(5) 0.0586(19) Uani 1 1 d . . . . .
H28 H 0.209488 -0.205665 0.774866 0.070 Uiso 1 1 calc R U . . .
C29 C 0.1078(6) -0.1234(5) 0.6851(5) 0.063(2) Uani 1 1 d . . . . .
H29 H 0.073230 -0.177001 0.680421 0.075 Uiso 1 1 calc R U . . .
C30 C 0.0742(6) -0.0282(5) 0.6341(5) 0.0604(19) Uani 1 1 d . . . . .
H30 H 0.017809 -0.019013 0.595909 0.073 Uiso 1 1 calc R U . . .
C31 C 0.1217(5) 0.0515(4) 0.6387(5) 0.0504(17) Uani 1 1 d . . . . .
H31 H 0.098598 0.115915 0.604923 0.061 Uiso 1 1 calc R U . . .
C32 C 0.2048(5) 0.0349(4) 0.6944(5) 0.0468(16) Uani 1 1 d . . . . .
C33 C 0.4160(5) 0.0918(4) 0.7987(4) 0.0435(15) Uani 1 1 d . . . . .
C34 C 0.4894(5) 0.0552(4) 0.8608(4) 0.0486(17) Uani 1 1 d . . . . .
H34 H 0.491365 -0.010038 0.896246 0.058 Uiso 1 1 calc R U . . .
C35 C 0.5623(5) 0.1153(4) 0.8715(4) 0.0481(16) Uani 1 1 d . . . . .
C36 C 0.5546(5) 0.2130(4) 0.8195(4) 0.0490(16) Uani 1 1 d . . . . .
H36 H 0.602372 0.255539 0.825775 0.059 Uiso 1 1 calc R U . . .
C37 C 0.4769(5) 0.2455(4) 0.7597(4) 0.0429(15) Uani 1 1 d . . . . .
C38 C 0.4535(5) 0.3398(4) 0.6988(4) 0.0430(15) Uani 1 1 d . . . . .
C39 C 0.4483(5) 0.4921(4) 0.6193(4) 0.0437(15) Uani 1 1 d . . . . .
C40 C 0.4609(5) 0.5889(4) 0.5815(5) 0.0535(18) Uani 1 1 d . . . . .
H40 H 0.514412 0.619119 0.598605 0.064 Uiso 1 1 calc R U . . .
C41 C 0.3916(5) 0.6399(5) 0.5174(5) 0.0567(19) Uani 1 1 d . . . . .
H41 H 0.397077 0.707181 0.490912 0.068 Uiso 1 1 calc R U . . .
C42 C 0.3135(5) 0.5957(5) 0.4901(5) 0.0541(18) Uani 1 1 d . . . . .
H42 H 0.268222 0.633234 0.445213 0.065 Uiso 1 1 calc R U . . .
C43 C 0.3012(5) 0.4981(4) 0.5277(4) 0.0473(16) Uani 1 1 d . . . . .
H43 H 0.249282 0.467475 0.508781 0.057 Uiso 1 1 calc R U . . .
C44 C 0.3680(5) 0.4472(4) 0.5941(4) 0.0401(15) Uani 1 1 d . . . . .
C45 C 0.7892(5) 0.0835(5) 0.9919(5) 0.0522(17) Uani 1 1 d . . . . .
C46 C 0.8043(5) -0.0143(5) 1.0379(4) 0.0513(17) Uani 1 1 d . . . . .
H46 H 0.758293 -0.058334 1.031044 0.062 Uiso 1 1 calc R U . . .
C47 C 0.8865(6) -0.0480(5) 1.0942(5) 0.0565(18) Uani 1 1 d . . . . .
H47 H 0.897853 -0.115527 1.124722 0.068 Uiso 1 1 calc R U . . .
C48 C 0.9530(6) 0.0173(5) 1.1062(5) 0.0599(19) Uani 1 1 d . . . . .
H48 H 1.008667 -0.005567 1.145557 0.072 Uiso 1 1 calc R U . . .
C49 C 0.9373(6) 0.1153(5) 1.0603(5) 0.061(2) Uani 1 1 d . . . . .
H49 H 0.981857 0.160087 1.068481 0.073 Uiso 1 1 calc R U . . .
C50 C 0.8568(6) 0.1478(5) 1.0027(5) 0.0555(18) Uani 1 1 d . . . . .
H50 H 0.847290 0.214520 0.970009 0.067 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
Fe1 N1 1.965(6) . ?
Fe1 N2 1.904(5) . ?
Fe1 N3 1.981(5) . ?
Fe1 N4 1.980(4) . ?
Fe1 N5 1.896(5) . ?
Fe1 N6 1.982(5) . ?
S1T O1T 1.449(3) . ?
S1T O2T 1.453(3) . ?
S1T O3T 1.448(3) . ?
S1T C1T 1.75(2) . ?
S2T O4T 1.431(5) . ?
S2T O5T 1.372(12) . ?
S2T O6T 1.463(5) . ?
S2T C2T 2.227(19) . ?
S3T O7T 1.398(11) . ?
S3T O8T 1.384(8) . ?
S3T O9T 1.450(11) . ?
S3T C3T 1.726(15) . ?
F1T C1T 1.34(2) . ?
F2T C1T 1.35(2) . ?
F3T C1T 1.28(2) . ?
F4T C2T 1.357(3) . ?
F5T C2T 1.359(3) . ?
F6T C2T 1.357(3) . ?
F7T C3T 1.294(17) . ?
F8T C3T 1.286(15) . ?
F9T C3T 1.292(15) . ?
O1E H1E 0.8400 . ?
O1E C1E 1.43(2) . ?
O1N N1N 1.236(12) . ?
O2E H2E 0.8400 . ?
O2E C3E 1.36(6) . ?
O2N N1N 1.280(12) . ?
N1 C1 1.349(8) . ?
N1 C7 1.384(8) . ?
N1N C1N 1.359(14) . ?
N2 C8 1.359(8) . ?
N2 C12 1.364(8) . ?
N3 C13 1.336(8) . ?
N3 C19 1.388(8) . ?
N4 C26 1.325(8) . ?
N4 C32 1.388(8) . ?
N5 C33 1.355(7) . ?
N5 C37 1.357(8) . ?
N6 C38 1.326(8) . ?
N6 C44 1.382(7) . ?
N7 H7 0.8800 . ?
N7 C1 1.340(8) . ?
N7 C2 1.387(8) . ?
N8 N9 1.254(7) . ?
N8 C10 1.448(8) . ?
N9 C20 1.407(8) . ?
N10 H10 0.8800 . ?
N10 C13 1.351(8) . ?
N10 C14 1.376(9) . ?
N11 H11 0.8800 . ?
N11 C26 1.361(7) . ?
N11 C27 1.393(8) . ?
N12 N13 1.246(7) . ?
N12 C35 1.426(8) . ?
N13 C45 1.416(8) . ?
N14 H14 0.8800 . ?
N14 C38 1.355(7) . ?
N14 C39 1.374(8) . ?
C1 C8 1.453(9) . ?
C1AA H1AA 0.9500 . ?
C1AA C3 1.365(10) . ?
C1AA C5 1.385(10) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C2E 1.66(4) . ?
C1N H1NA 0.9800 . ?
C1N H1NB 0.9800 . ?
C1N H1NC 0.9800 . ?
C2 C3 1.380(9) . ?
C2 C7 1.392(10) . ?
C2E H2EA 0.9800 . ?
C2E H2EB 0.9800 . ?
C2E H2EC 0.9800 . ?
C3 H3 0.9500 . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E C4E 1.79(6) . ?
C4E H4EA 0.9800 . ?
C4E H4EB 0.9800 . ?
C4E H4EC 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.384(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(9) . ?
C8 C9 1.368(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(9) . ?
C10 C11 1.389(9) . ?
C11 H11A 0.9500 . ?
C11 C12 1.401(9) . ?
C12 C13 1.430(9) . ?
C14 C15 1.392(10) . ?
C14 C19 1.401(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.366(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(9) . ?
C20 C21 1.388(10) . ?
C20 C25 1.365(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(10) . ?
C25 H25 0.9500 . ?
C26 C33 1.467(9) . ?
C27 C28 1.383(9) . ?
C27 C32 1.413(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.353(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.409(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(9) . ?
C33 C34 1.362(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.404(9) . ?
C35 C36 1.414(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(9) . ?
C37 C38 1.439(8) . ?
C39 C40 1.379(8) . ?
C39 C44 1.419(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.404(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(9) . ?
C45 C46 1.384(9) . ?
C45 C50 1.395(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.387(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.401(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.386(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(10) . ?
C50 H50 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 Fe1 N3 160.9(2) . . ?
N1 Fe1 N4 90.8(2) . . ?
N1 Fe1 N6 90.8(2) . . ?
N2 Fe1 N1 80.8(2) . . ?
N2 Fe1 N3 80.1(2) . . ?
N2 Fe1 N4 100.0(2) . . ?
N2 Fe1 N6 99.1(2) . . ?
N3 Fe1 N6 91.7(2) . . ?
N4 Fe1 N3 92.9(2) . . ?
N4 Fe1 N6 160.9(2) . . ?
N5 Fe1 N1 98.1(2) . . ?
N5 Fe1 N2 178.8(2) . . ?
N5 Fe1 N3 101.0(2) . . ?
N5 Fe1 N4 80.5(2) . . ?
N5 Fe1 N6 80.4(2) . . ?
O1T S1T O2T 115.1(3) . . ?
O1T S1T C1T 100.8(9) . . ?
O2T S1T C1T 103.3(9) . . ?
O3T S1T O1T 115.6(3) . . ?
O3T S1T O2T 115.2(3) . . ?
O3T S1T C1T 104.2(12) . . ?
O4T S2T O6T 113.6(3) . . ?
O4T S2T C2T 100.4(4) . . ?
O5T S2T O4T 119.0(5) . . ?
O5T S2T O6T 113.3(6) . . ?
O5T S2T C2T 116.6(6) . . ?
O6T S2T C2T 89.5(4) . . ?
O7T S3T O9T 114.2(7) . . ?
O7T S3T C3T 105.6(8) . . ?
O8T S3T O7T 115.8(7) . . ?
O8T S3T O9T 115.5(6) . . ?
O8T S3T C3T 97.5(6) . . ?
O9T S3T C3T 105.6(6) . . ?
C1E O1E H1E 109.5 . . ?
C3E O2E H2E 109.5 . . ?
C1 N1 Fe1 113.3(4) . . ?
C1 N1 C7 105.6(6) . . ?
C7 N1 Fe1 140.9(5) . . ?
O1N N1N O2N 119.8(12) . . ?
O1N N1N C1N 117.9(12) . . ?
O2N N1N C1N 122.3(13) . . ?
C8 N2 Fe1 120.0(4) . . ?
C8 N2 C12 120.2(6) . . ?
C12 N2 Fe1 119.8(5) . . ?
C13 N3 Fe1 113.1(4) . . ?
C13 N3 C19 106.3(5) . . ?
C19 N3 Fe1 140.6(5) . . ?
C26 N4 Fe1 113.2(4) . . ?
C26 N4 C32 106.7(5) . . ?
C32 N4 Fe1 139.4(4) . . ?
C33 N5 Fe1 120.5(4) . . ?
C33 N5 C37 119.7(5) . . ?
C37 N5 Fe1 119.8(4) . . ?
C38 N6 Fe1 112.9(4) . . ?
C38 N6 C44 107.2(5) . . ?
C44 N6 Fe1 139.8(4) . . ?
C1 N7 H7 126.3 . . ?
C1 N7 C2 107.3(6) . . ?
C2 N7 H7 126.3 . . ?
N9 N8 C10 112.1(5) . . ?
N8 N9 C20 115.5(6) . . ?
C13 N10 H10 126.5 . . ?
C13 N10 C14 106.9(5) . . ?
C14 N10 H10 126.5 . . ?
C26 N11 H11 126.5 . . ?
C26 N11 C27 106.9(5) . . ?
C27 N11 H11 126.5 . . ?
N13 N12 C35 112.5(5) . . ?
N12 N13 C45 114.4(5) . . ?
C38 N14 H14 126.3 . . ?
C38 N14 C39 107.4(5) . . ?
C39 N14 H14 126.3 . . ?
N1 C1 C8 117.3(6) . . ?
N7 C1 N1 111.9(6) . . ?
N7 C1 C8 130.8(7) . . ?
C3 C1AA H1AA 119.0 . . ?
C3 C1AA C5 122.1(7) . . ?
C5 C1AA H1AA 119.0 . . ?
O1E C1E H1EA 109.6 . . ?
O1E C1E H1EB 109.6 . . ?
O1E C1E C2E 110(2) . . ?
H1EA C1E H1EB 108.1 . . ?
C2E C1E H1EA 109.6 . . ?
C2E C1E H1EB 109.6 . . ?
N1N C1N H1NA 109.5 . . ?
N1N C1N H1NB 109.5 . . ?
N1N C1N H1NC 109.5 . . ?
H1NA C1N H1NB 109.5 . . ?
H1NA C1N H1NC 109.5 . . ?
H1NB C1N H1NC 109.5 . . ?
F1T C1T S1T 112.3(12) . . ?
F1T C1T F2T 101.2(18) . . ?
F2T C1T S1T 113.6(16) . . ?
F3T C1T S1T 114.0(16) . . ?
F3T C1T F1T 107.0(19) . . ?
F3T C1T F2T 107.7(14) . . ?
N7 C2 C7 106.3(6) . . ?
C3 C2 N7 131.2(7) . . ?
C3 C2 C7 122.5(7) . . ?
C1E C2E H2EA 109.5 . . ?
C1E C2E H2EB 109.5 . . ?
C1E C2E H2EC 109.5 . . ?
H2EA C2E H2EB 109.5 . . ?
H2EA C2E H2EC 109.5 . . ?
H2EB C2E H2EC 109.5 . . ?
F4T C2T S2T 101.6(11) . . ?
F4T C2T F5T 119.2(4) . . ?
F4T C2T F6T 119.4(4) . . ?
F5T C2T S2T 94.4(10) . . ?
F6T C2T S2T 88.8(12) . . ?
F6T C2T F5T 119.2(4) . . ?
C1AA C3 C2 116.5(7) . . ?
C1AA C3 H3 121.7 . . ?
C2 C3 H3 121.7 . . ?
O2E C3E H3EA 112.0 . . ?
O2E C3E H3EB 112.0 . . ?
O2E C3E C4E 99(3) . . ?
H3EA C3E H3EB 109.7 . . ?
C4E C3E H3EA 112.0 . . ?
C4E C3E H3EB 112.0 . . ?
F7T C3T S3T 110.4(12) . . ?
F8T C3T S3T 113.5(11) . . ?
F8T C3T F7T 108.0(12) . . ?
F8T C3T F9T 105.4(13) . . ?
F9T C3T S3T 113.9(9) . . ?
F9T C3T F7T 105.2(13) . . ?
C3E C4E H4EA 109.5 . . ?
C3E C4E H4EB 109.5 . . ?
C3E C4E H4EC 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
C1AA C5 H5 119.4 . . ?
C6 C5 C1AA 121.3(7) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.4(7) . . ?
C7 C6 H6 121.3 . . ?
N1 C7 C2 108.9(6) . . ?
C6 C7 N1 131.0(7) . . ?
C6 C7 C2 120.2(6) . . ?
N2 C8 C1 108.7(6) . . ?
N2 C8 C9 122.1(6) . . ?
C9 C8 C1 129.2(6) . . ?
C8 C9 H9 121.1 . . ?
C8 C9 C10 117.8(6) . . ?
C10 C9 H9 121.1 . . ?
C9 C10 N8 123.6(6) . . ?
C11 C10 N8 114.7(6) . . ?
C11 C10 C9 121.7(6) . . ?
C10 C11 H11A 121.1 . . ?
C10 C11 C12 117.7(6) . . ?
C12 C11 H11A 121.1 . . ?
N2 C12 C11 120.5(6) . . ?
N2 C12 C13 108.9(6) . . ?
C11 C12 C13 130.5(6) . . ?
N3 C13 N10 112.0(6) . . ?
N3 C13 C12 118.0(6) . . ?
N10 C13 C12 130.1(6) . . ?
N10 C14 C15 131.6(7) . . ?
N10 C14 C19 107.0(6) . . ?
C15 C14 C19 121.4(7) . . ?
C14 C15 H15 122.2 . . ?
C16 C15 C14 115.6(7) . . ?
C16 C15 H15 122.2 . . ?
C15 C16 H16 118.3 . . ?
C15 C16 C17 123.3(7) . . ?
C17 C16 H16 118.3 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.3(7) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 121.5 . . ?
C17 C18 C19 117.1(7) . . ?
C19 C18 H18 121.5 . . ?
N3 C19 C14 107.8(6) . . ?
N3 C19 C18 130.9(6) . . ?
C18 C19 C14 121.3(6) . . ?
C21 C20 N9 115.1(6) . . ?
C25 C20 N9 124.9(7) . . ?
C25 C20 C21 120.0(7) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(7) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(8) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.3(8) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.6(8) . . ?
C25 C24 H24 119.2 . . ?
C20 C25 C24 119.3(7) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
N4 C26 N11 112.2(6) . . ?
N4 C26 C33 117.6(5) . . ?
N11 C26 C33 130.0(6) . . ?
N11 C27 C32 105.9(5) . . ?
C28 C27 N11 132.1(6) . . ?
C28 C27 C32 122.0(7) . . ?
C27 C28 H28 121.4 . . ?
C29 C28 C27 117.1(6) . . ?
C29 C28 H28 121.4 . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.2(6) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(7) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 121.1 . . ?
C30 C31 C32 117.8(6) . . ?
C32 C31 H31 121.1 . . ?
N4 C32 C27 108.3(6) . . ?
N4 C32 C31 131.9(5) . . ?
C31 C32 C27 119.9(6) . . ?
N5 C33 C26 108.0(5) . . ?
N5 C33 C34 122.2(6) . . ?
C34 C33 C26 129.7(5) . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(6) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 N12 116.8(5) . . ?
C34 C35 C36 118.6(6) . . ?
C36 C35 N12 124.6(6) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.0(6) . . ?
C37 C36 H36 120.5 . . ?
N5 C37 C36 121.4(5) . . ?
N5 C37 C38 108.9(5) . . ?
C36 C37 C38 129.7(6) . . ?
N6 C38 N14 111.7(5) . . ?
N6 C38 C37 118.0(5) . . ?
N14 C38 C37 130.3(6) . . ?
N14 C39 C40 131.8(6) . . ?
N14 C39 C44 106.4(5) . . ?
C40 C39 C44 121.7(6) . . ?
C39 C40 H40 121.7 . . ?
C39 C40 C41 116.5(6) . . ?
C41 C40 H40 121.7 . . ?
C40 C41 H41 118.8 . . ?
C40 C41 C42 122.4(6) . . ?
C42 C41 H41 118.8 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(6) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 121.4 . . ?
C44 C43 C42 117.2(6) . . ?
C44 C43 H43 121.4 . . ?
N6 C44 C39 107.3(5) . . ?
N6 C44 C43 131.6(6) . . ?
C43 C44 C39 121.1(5) . . ?
C46 C45 N13 124.6(6) . . ?
C46 C45 C50 119.7(6) . . ?
C50 C45 N13 115.7(6) . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 119.9(7) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(6) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.7(7) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.8(7) . . ?
C50 C49 H49 120.1 . . ?
C45 C50 H50 119.7 . . ?
C49 C50 C45 120.7(6) . . ?
C49 C50 H50 119.7 . . ?

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 N1 C1 N7 176.3(4) . . . . ?
Fe1 N1 C1 C8 -2.3(6) . . . . ?
Fe1 N1 C7 C2 -174.4(4) . . . . ?
Fe1 N1 C7 C6 6.8(10) . . . . ?
Fe1 N2 C8 C1 -1.1(6) . . . . ?
Fe1 N2 C8 C9 179.5(4) . . . . ?
Fe1 N2 C12 C11 -179.9(4) . . . . ?
Fe1 N2 C12 C13 -0.6(6) . . . . ?
Fe1 N3 C13 N10 179.5(4) . . . . ?
Fe1 N3 C13 C12 0.3(6) . . . . ?
Fe1 N3 C19 C14 -179.0(5) . . . . ?
Fe1 N3 C19 C18 0.8(11) . . . . ?
Fe1 N4 C26 N11 -171.2(4) . . . . ?
Fe1 N4 C26 C33 5.0(7) . . . . ?
Fe1 N4 C32 C27 167.8(5) . . . . ?
Fe1 N4 C32 C31 -12.1(12) . . . . ?
Fe1 N5 C33 C26 1.2(7) . . . . ?
Fe1 N5 C33 C34 -179.2(5) . . . . ?
Fe1 N5 C37 C36 -179.2(5) . . . . ?
Fe1 N5 C37 C38 -0.2(7) . . . . ?
Fe1 N6 C38 N14 -178.8(4) . . . . ?
Fe1 N6 C38 C37 1.7(7) . . . . ?
Fe1 N6 C44 C39 178.2(5) . . . . ?
Fe1 N6 C44 C43 -2.9(11) . . . . ?
O1T S1T C1T F1T -167.7(15) . . . . ?
O1T S1T C1T F2T -53.5(16) . . . . ?
O1T S1T C1T F3T 70.4(16) . . . . ?
O2T S1T C1T F1T 73.1(16) . . . . ?
O2T S1T C1T F2T -172.8(14) . . . . ?
O2T S1T C1T F3T -48.8(17) . . . . ?
O3T S1T C1T F1T -47.6(17) . . . . ?
O3T S1T C1T F2T 66.5(16) . . . . ?
O3T S1T C1T F3T -169.5(15) . . . . ?
O7T S3T C3T F7T 62.1(11) . . . . ?
O7T S3T C3T F8T -59.3(13) . . . . ?
O7T S3T C3T F9T -179.9(11) . . . . ?
O8T S3T C3T F7T -178.4(9) . . . . ?
O8T S3T C3T F8T 60.2(11) . . . . ?
O8T S3T C3T F9T -60.4(11) . . . . ?
O9T S3T C3T F7T -59.3(11) . . . . ?
O9T S3T C3T F8T 179.4(11) . . . . ?
O9T S3T C3T F9T 58.8(12) . . . . ?
N1 Fe1 N5 C33 -88.4(5) . . . . ?
N1 Fe1 N5 C37 90.3(5) . . . . ?
N1 C1 C8 N2 2.2(7) . . . . ?
N1 C1 C8 C9 -178.5(6) . . . . ?
N2 C8 C9 C10 0.4(8) . . . . ?
N2 C12 C13 N3 0.2(7) . . . . ?
N2 C12 C13 N10 -179.0(5) . . . . ?
N3 Fe1 N5 C33 92.2(5) . . . . ?
N3 Fe1 N5 C37 -89.1(5) . . . . ?
N4 Fe1 N5 C33 1.0(5) . . . . ?
N4 Fe1 N5 C37 179.8(5) . . . . ?
N4 C26 C33 N5 -4.1(8) . . . . ?
N4 C26 C33 C34 176.3(7) . . . . ?
N5 C33 C34 C35 -2.9(10) . . . . ?
N5 C37 C38 N6 -1.0(8) . . . . ?
N5 C37 C38 N14 179.5(6) . . . . ?
N6 Fe1 N5 C33 -177.9(5) . . . . ?
N6 Fe1 N5 C37 0.8(5) . . . . ?
N7 C1 C8 N2 -176.1(6) . . . . ?
N7 C1 C8 C9 3.2(10) . . . . ?
N7 C2 C3 C1AA 179.3(6) . . . . ?
N7 C2 C7 N1 -0.7(6) . . . . ?
N7 C2 C7 C6 178.3(5) . . . . ?
N8 N9 C20 C21 170.4(5) . . . . ?
N8 N9 C20 C25 -11.2(9) . . . . ?
N8 C10 C11 C12 179.7(5) . . . . ?
N9 N8 C10 C9 14.2(8) . . . . ?
N9 N8 C10 C11 -166.9(5) . . . . ?
N9 C20 C21 C22 178.8(6) . . . . ?
N9 C20 C25 C24 -179.8(6) . . . . ?
N10 C14 C15 C16 -178.8(7) . . . . ?
N10 C14 C19 N3 -0.8(6) . . . . ?
N10 C14 C19 C18 179.3(5) . . . . ?
N11 C26 C33 N5 171.4(6) . . . . ?
N11 C26 C33 C34 -8.2(12) . . . . ?
N11 C27 C28 C29 -179.5(7) . . . . ?
N11 C27 C32 N4 0.6(7) . . . . ?
N11 C27 C32 C31 -179.5(6) . . . . ?
N12 N13 C45 C46 11.9(10) . . . . ?
N12 N13 C45 C50 -168.3(6) . . . . ?
N12 C35 C36 C37 179.2(6) . . . . ?
N13 N12 C35 C34 171.2(6) . . . . ?
N13 N12 C35 C36 -8.6(9) . . . . ?
N13 C45 C46 C47 179.5(6) . . . . ?
N13 C45 C50 C49 178.8(7) . . . . ?
N14 C39 C40 C41 -177.6(7) . . . . ?
N14 C39 C44 N6 -0.5(7) . . . . ?
N14 C39 C44 C43 -179.6(6) . . . . ?
C1 N1 C7 C2 0.6(6) . . . . ?
C1 N1 C7 C6 -178.2(6) . . . . ?
C1 N7 C2 C3 -179.5(6) . . . . ?
C1 N7 C2 C7 0.5(6) . . . . ?
C1 C8 C9 C10 -178.7(6) . . . . ?
C1AA C5 C6 C7 -1.1(9) . . . . ?
C2 N7 C1 N1 -0.2(6) . . . . ?
C2 N7 C1 C8 178.1(6) . . . . ?
C3 C1AA C5 C6 -1.4(10) . . . . ?
C3 C2 C7 N1 179.3(5) . . . . ?
C3 C2 C7 C6 -1.7(9) . . . . ?
C5 C1AA C3 C2 2.3(10) . . . . ?
C5 C6 C7 N1 -178.7(6) . . . . ?
C5 C6 C7 C2 2.6(8) . . . . ?
C7 N1 C1 N7 -0.2(6) . . . . ?
C7 N1 C1 C8 -178.8(5) . . . . ?
C7 C2 C3 C1AA -0.7(9) . . . . ?
C8 N2 C12 C11 1.1(8) . . . . ?
C8 N2 C12 C13 -179.5(5) . . . . ?
C8 C9 C10 N8 179.8(5) . . . . ?
C8 C9 C10 C11 1.1(8) . . . . ?
C9 C10 C11 C12 -1.4(8) . . . . ?
C10 N8 N9 C20 179.1(5) . . . . ?
C10 C11 C12 N2 0.3(8) . . . . ?
C10 C11 C12 C13 -178.9(6) . . . . ?
C11 C12 C13 N3 179.5(6) . . . . ?
C11 C12 C13 N10 0.3(10) . . . . ?
C12 N2 C8 C1 177.8(5) . . . . ?
C12 N2 C8 C9 -1.5(8) . . . . ?
C13 N3 C19 C14 0.6(6) . . . . ?
C13 N3 C19 C18 -179.6(6) . . . . ?
C13 N10 C14 C15 179.1(7) . . . . ?
C13 N10 C14 C19 0.7(6) . . . . ?
C14 N10 C13 N3 -0.3(6) . . . . ?
C14 N10 C13 C12 178.9(6) . . . . ?
C14 C15 C16 C17 0.6(11) . . . . ?
C15 C14 C19 N3 -179.4(6) . . . . ?
C15 C14 C19 C18 0.7(9) . . . . ?
C15 C16 C17 C18 -0.8(12) . . . . ?
C16 C17 C18 C19 0.9(10) . . . . ?
C17 C18 C19 N3 179.4(6) . . . . ?
C17 C18 C19 C14 -0.8(9) . . . . ?
C19 N3 C13 N10 -0.2(6) . . . . ?
C19 N3 C13 C12 -179.5(5) . . . . ?
C19 C14 C15 C16 -0.6(10) . . . . ?
C20 C21 C22 C23 1.9(10) . . . . ?
C21 C20 C25 C24 -1.4(10) . . . . ?
C21 C22 C23 C24 -2.8(11) . . . . ?
C22 C23 C24 C25 1.7(12) . . . . ?
C23 C24 C25 C20 0.4(12) . . . . ?
C25 C20 C21 C22 0.3(10) . . . . ?
C26 N4 C32 C27 -0.9(7) . . . . ?
C26 N4 C32 C31 179.3(7) . . . . ?
C26 N11 C27 C28 179.0(7) . . . . ?
C26 N11 C27 C32 -0.2(7) . . . . ?
C26 C33 C34 C35 176.6(6) . . . . ?
C27 N11 C26 N4 -0.4(7) . . . . ?
C27 N11 C26 C33 -176.0(6) . . . . ?
C27 C28 C29 C30 -0.2(12) . . . . ?
C28 C27 C32 N4 -178.6(6) . . . . ?
C28 C27 C32 C31 1.2(10) . . . . ?
C28 C29 C30 C31 0.0(12) . . . . ?
C29 C30 C31 C32 0.9(11) . . . . ?
C30 C31 C32 N4 178.4(7) . . . . ?
C30 C31 C32 C27 -1.4(10) . . . . ?
C32 N4 C26 N11 0.8(7) . . . . ?
C32 N4 C26 C33 177.0(5) . . . . ?
C32 C27 C28 C29 -0.4(11) . . . . ?
C33 N5 C37 C36 -0.4(9) . . . . ?
C33 N5 C37 C38 178.6(5) . . . . ?
C33 C34 C35 N12 -177.7(6) . . . . ?
C33 C34 C35 C36 2.2(10) . . . . ?
C34 C35 C36 C37 -0.6(10) . . . . ?
C35 N12 N13 C45 -177.4(5) . . . . ?
C35 C36 C37 N5 -0.2(10) . . . . ?
C35 C36 C37 C38 -179.0(6) . . . . ?
C36 C37 C38 N6 177.9(6) . . . . ?
C36 C37 C38 N14 -1.6(12) . . . . ?
C37 N5 C33 C26 -177.5(5) . . . . ?
C37 N5 C33 C34 2.1(9) . . . . ?
C38 N6 C44 C39 0.6(7) . . . . ?
C38 N6 C44 C43 179.5(7) . . . . ?
C38 N14 C39 C40 177.8(7) . . . . ?
C38 N14 C39 C44 0.3(7) . . . . ?
C39 N14 C38 N6 0.1(7) . . . . ?
C39 N14 C38 C37 179.6(6) . . . . ?
C39 C40 C41 C42 -1.4(11) . . . . ?
C40 C39 C44 N6 -178.4(6) . . . . ?
C40 C39 C44 C43 2.6(10) . . . . ?
C40 C41 C42 C43 1.0(11) . . . . ?
C41 C42 C43 C44 1.2(10) . . . . ?
C42 C43 C44 N6 178.4(6) . . . . ?
C42 C43 C44 C39 -2.9(9) . . . . ?
C44 N6 C38 N14 -0.5(7) . . . . ?
C44 N6 C38 C37 179.9(5) . . . . ?
C44 C39 C40 C41 -0.4(10) . . . . ?
C45 C46 C47 C48 1.6(10) . . . . ?
C46 C45 C50 C49 -1.4(11) . . . . ?
C46 C47 C48 C49 -1.2(11) . . . . ?
C47 C48 C49 C50 -0.5(11) . . . . ?
C48 C49 C50 C45 1.8(12) . . . . ?
C50 C45 C46 C47 -0.3(10) . . . . ?

_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_bb413
_database_code_depnum_ccdc_archive 'CCDC 2178234'
loop_
_audit_author_name
_audit_author_address
'Marek Fronc'
;Slovak University of Technology (The Faculty of Chemical and Food Technology)
Slovakia
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 Fe N10, 2(Cl O4)'
_chemical_formula_sum            'C36 H26 Cl2 Fe N10 O8'
_chemical_formula_weight         853.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.23290(10)
_cell_length_b                   16.50510(10)
_cell_length_c                   17.50870(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.7200(10)
_cell_angle_gamma                90
_cell_volume                     3819.77(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    341828
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.55
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.016
_exptl_absorpt_correction_T_max  0.0061
_exptl_absorpt_correction_T_min  0.0014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            204691
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.000
_diffrn_reflns_theta_min         4.895
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7267
_reflns_number_total             7464
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.017
_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)+(0.0776P)²+2.7864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1358
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N7(H7), N8(H8), C36(H36), C9(H9), C35(H35), C16(H16), C6(H6), C34(H34),
 C23(H23), C5(H5), C3(H3), C24(H24), C10(H10), C28(H28), C29(H29), C18(H18),
 C32(H32), C21(H21), C11(H11), C22(H22), C33(H33), C14(H14), C4(H4), C27(H27),
 C15(H15), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.29906(3) 0.49888(2) 0.79260(2) 0.04108(12) Uani 1 1 d . . . . .
Cl1 Cl 0.32018(5) 0.68782(4) 0.43968(4) 0.05661(17) Uani 1 1 d . . . . .
Cl2 Cl -0.18194(5) 0.53070(5) 0.75750(4) 0.0662(2) Uani 1 1 d . . . . .
O2 O 0.21736(14) 0.66123(12) 0.44638(12) 0.0619(5) Uani 1 1 d . . . . .
N1 N 0.20352(15) 0.46310(13) 0.70699(11) 0.0448(4) Uani 1 1 d . . . . .
N2 N 0.19295(15) 0.45814(12) 0.84856(11) 0.0426(4) Uani 1 1 d . . . . .
O4 O 0.33339(16) 0.71165(14) 0.36136(13) 0.0704(6) Uani 1 1 d . . . . .
O3 O 0.34106(16) 0.75532(13) 0.48890(14) 0.0694(6) Uani 1 1 d . . . . .
N4 N 0.37855(15) 0.39710(12) 0.78145(11) 0.0446(4) Uani 1 1 d . . . . .
O1 O 0.38900(16) 0.62279(13) 0.45941(15) 0.0706(6) Uani 1 1 d . . . . .
N10 N 0.27096(15) 0.61506(12) 0.78657(11) 0.0439(4) Uani 1 1 d . . . . .
N7 N 0.06428(16) 0.39461(13) 0.67415(12) 0.0489(5) Uani 1 1 d . . . . .
H7 H 0.009440 0.367389 0.678515 0.059 Uiso 1 1 calc R U . . .
O7 O -0.1592(2) 0.5528(2) 0.83428(15) 0.1054(10) Uani 1 1 d . . . . .
N6 N 0.32925(15) 0.66089(13) 0.74871(12) 0.0468(4) Uani 1 1 d . . . . .
N3 N 0.28665(17) 0.50518(12) 0.95291(13) 0.0484(5) Uani 1 1 d . . . . .
N9 N 0.34637(16) 0.52005(13) 0.89898(12) 0.0462(4) Uani 1 1 d . . . . .
N5 N 0.40183(15) 0.53647(13) 0.73153(11) 0.0449(4) Uani 1 1 d . . . . .
N8 N 0.51557(16) 0.33957(13) 0.73632(12) 0.0495(5) Uani 1 1 d . . . . .
H8 H 0.569794 0.333436 0.711744 0.059 Uiso 1 1 calc R U . . .
O5 O -0.0887(2) 0.51218(16) 0.72348(15) 0.0799(7) Uani 1 1 d . . . . .
C1 C 0.12302(18) 0.42463(14) 0.73189(14) 0.0447(5) Uani 1 1 d . . . . .
C36 C 0.10854(18) 0.63206(15) 0.84493(14) 0.0459(5) Uani 1 1 d . . . . .
H36 H 0.084690 0.585321 0.820497 0.055 Uiso 1 1 calc R U . . .
C7 C 0.19553(19) 0.45843(15) 0.62767(14) 0.0455(5) Uani 1 1 d . . . . .
C12 C 0.19922(19) 0.46649(15) 0.92520(14) 0.0462(5) Uani 1 1 d . . . . .
C8 C 0.11122(18) 0.42237(15) 0.81349(14) 0.0456(5) Uani 1 1 d . . . . .
C9 C 0.03237(19) 0.39468(16) 0.85516(15) 0.0499(5) Uani 1 1 d . . . . .
H9 H -0.023846 0.370393 0.830871 0.060 Uiso 1 1 calc R U . . .
C30 C 0.40141(18) 0.61524(15) 0.71267(14) 0.0477(5) Uani 1 1 d . . . . .
C13 C 0.43315(19) 0.56658(15) 0.92235(14) 0.0481(5) Uani 1 1 d . . . . .
C25 C 0.38410(18) 0.31891(15) 0.80969(13) 0.0449(5) Uani 1 1 d . . . . .
O8 O -0.2305(2) 0.59620(19) 0.7158(2) 0.1054(10) Uani 1 1 d . . . . .
C2 C 0.10698(19) 0.41491(15) 0.60691(14) 0.0482(5) Uani 1 1 d . . . . .
C31 C 0.20649(18) 0.65952(15) 0.83465(13) 0.0440(5) Uani 1 1 d . . . . .
C35 C 0.04730(19) 0.67542(16) 0.89206(14) 0.0480(5) Uani 1 1 d . . . . .
H35 H -0.019071 0.658893 0.897944 0.058 Uiso 1 1 calc R U . . .
C16 C 0.5987(2) 0.66030(18) 0.96465(16) 0.0574(6) Uani 1 1 d . . . . .
H16 H 0.654463 0.692110 0.978784 0.069 Uiso 1 1 calc R U . . .
C6 C 0.2561(2) 0.48926(15) 0.57122(15) 0.0479(5) Uani 1 1 d . . . . .
H6 H 0.314611 0.518551 0.583855 0.057 Uiso 1 1 calc R U . . .
C34 C 0.0843(2) 0.74332(16) 0.93055(15) 0.0515(6) Uani 1 1 d . . . . .
H34 H 0.043210 0.771248 0.963209 0.062 Uiso 1 1 calc R U . . .
C23 C 0.3497(2) 0.19741(16) 0.87552(15) 0.0512(6) Uani 1 1 d . . . . .
H23 H 0.308939 0.166826 0.906390 0.061 Uiso 1 1 calc R U . . .
O6 O -0.2468(2) 0.4632(2) 0.7536(2) 0.1091(10) Uani 1 1 d . . . . .
C5 C 0.2258(2) 0.47452(17) 0.49601(15) 0.0508(6) Uani 1 1 d . . . . .
H5 H 0.264781 0.494444 0.457371 0.061 Uiso 1 1 calc R U . . .
C3 C 0.0764(2) 0.40026(17) 0.53043(15) 0.0534(6) Uani 1 1 d . . . . .
H3 H 0.017579 0.371667 0.517218 0.064 Uiso 1 1 calc R U . . .
C20 C 0.47163(19) 0.28253(16) 0.78198(14) 0.0486(5) Uani 1 1 d . . . . .
C24 C 0.32167(19) 0.27568(16) 0.85718(14) 0.0484(5) Uani 1 1 d . . . . .
H24 H 0.263564 0.298767 0.875681 0.058 Uiso 1 1 calc R U . . .
C10 C 0.0386(2) 0.40376(17) 0.93417(15) 0.0534(6) Uani 1 1 d . . . . .
H10 H -0.014271 0.385686 0.962945 0.064 Uiso 1 1 calc R U . . .
C26 C 0.4721(2) 0.48558(16) 0.70399(15) 0.0475(5) Uani 1 1 d . . . . .
C28 C 0.5404(2) 0.59463(19) 0.63399(17) 0.0602(7) Uani 1 1 d . . . . .
H28 H 0.586826 0.614210 0.600241 0.072 Uiso 1 1 calc R U . . .
C29 C 0.4696(2) 0.64693(18) 0.66294(16) 0.0554(6) Uani 1 1 d . . . . .
H29 H 0.467908 0.701418 0.649415 0.066 Uiso 1 1 calc R U . . .
C19 C 0.45744(18) 0.40676(15) 0.73747(14) 0.0462(5) Uani 1 1 d . . . . .
C18 C 0.5232(2) 0.55338(17) 0.88855(15) 0.0520(6) Uani 1 1 d . . . . .
H18 H 0.528150 0.513047 0.851831 0.062 Uiso 1 1 calc R U . . .
C32 C 0.24348(19) 0.72874(15) 0.87177(15) 0.0490(5) Uani 1 1 d . . . . .
H32 H 0.308582 0.747052 0.863726 0.059 Uiso 1 1 calc R U . . .
C21 C 0.5008(2) 0.20404(16) 0.80219(15) 0.0523(6) Uani 1 1 d . . . . .
H21 H 0.559682 0.180938 0.785004 0.063 Uiso 1 1 calc R U . . .
C11 C 0.1228(2) 0.43955(17) 0.97065(15) 0.0520(6) Uani 1 1 d . . . . .
H11 H 0.127810 0.445259 1.023533 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4384(2) 0.16259(16) 0.84868(15) 0.0537(6) Uani 1 1 d . . . . .
H22 H 0.455117 0.109818 0.862943 0.064 Uiso 1 1 calc R U . . .
C33 C 0.1827(2) 0.77006(16) 0.92068(15) 0.0520(6) Uani 1 1 d . . . . .
H33 H 0.207383 0.815491 0.946870 0.062 Uiso 1 1 calc R U . . .
C14 C 0.4245(2) 0.62591(17) 0.97784(15) 0.0544(6) Uani 1 1 d . . . . .
H14 H 0.363408 0.634175 1.000775 0.065 Uiso 1 1 calc R U . . .
C4 C 0.1376(2) 0.43024(17) 0.47609(15) 0.0537(6) Uani 1 1 d . . . . .
H4 H 0.120442 0.421046 0.424704 0.064 Uiso 1 1 calc R U . . .
C27 C 0.5429(2) 0.51330(18) 0.65482(17) 0.0547(6) Uani 1 1 d . . . . .
H27 H 0.591114 0.478458 0.636073 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5084(2) 0.6726(2) 0.99852(16) 0.0590(7) Uani 1 1 d . . . . .
H15 H 0.503549 0.712622 1.035590 0.071 Uiso 1 1 calc R U . . .
C17 C 0.6070(2) 0.60073(19) 0.90956(16) 0.0584(7) Uani 1 1 d . . . . .
H17 H 0.668239 0.592422 0.886768 0.070 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
Fe1 N1 2.003(2) . ?
Fe1 N2 1.875(2) . ?
Fe1 N4 1.997(2) . ?
Fe1 N10 1.955(2) . ?
Fe1 N9 1.968(2) . ?
Fe1 N5 1.875(2) . ?
Cl1 O2 1.440(2) . ?
Cl1 O4 1.445(2) . ?
Cl1 O3 1.427(2) . ?
Cl1 O1 1.439(2) . ?
Cl2 O7 1.412(3) . ?
Cl2 O5 1.428(2) . ?
Cl2 O8 1.439(3) . ?
Cl2 O6 1.406(3) . ?
N1 C1 1.331(3) . ?
N1 C7 1.390(3) . ?
N2 C12 1.348(3) . ?
N2 C8 1.354(3) . ?
N4 C25 1.383(3) . ?
N4 C19 1.336(3) . ?
N10 N6 1.286(3) . ?
N10 C31 1.429(3) . ?
N7 H7 0.8600 . ?
N7 C1 1.340(3) . ?
N7 C2 1.371(3) . ?
N6 C30 1.391(3) . ?
N3 N9 1.283(3) . ?
N3 C12 1.389(3) . ?
N9 C13 1.425(3) . ?
N5 C30 1.341(3) . ?
N5 C26 1.359(3) . ?
N8 H8 0.8600 . ?
N8 C20 1.381(3) . ?
N8 C19 1.350(3) . ?
C1 C8 1.445(3) . ?
C36 H36 0.9300 . ?
C36 C31 1.393(3) . ?
C36 C35 1.383(4) . ?
C7 C2 1.407(4) . ?
C7 C6 1.398(4) . ?
C12 C11 1.389(4) . ?
C8 C9 1.379(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(4) . ?
C30 C29 1.386(4) . ?
C13 C18 1.373(4) . ?
C13 C14 1.388(4) . ?
C25 C20 1.411(3) . ?
C25 C24 1.396(4) . ?
C2 C3 1.401(4) . ?
C31 C32 1.392(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.385(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.374(4) . ?
C16 C17 1.385(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.380(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.393(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(4) . ?
C23 C22 1.408(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.406(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(4) . ?
C20 C21 1.393(4) . ?
C24 H24 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.390(4) . ?
C26 C19 1.444(4) . ?
C26 C27 1.380(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(4) . ?
C28 C27 1.391(4) . ?
C29 H29 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.392(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(4) . ?
C11 H11 0.9300 . ?
C22 H22 0.9300 . ?
C33 H33 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.385(4) . ?
C4 H4 0.9300 . ?
C27 H27 0.9300 . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 79.84(8) . . ?
N2 Fe1 N4 99.23(8) . . ?
N2 Fe1 N10 103.58(8) . . ?
N2 Fe1 N9 77.38(9) . . ?
N4 Fe1 N1 89.74(8) . . ?
N10 Fe1 N1 97.87(8) . . ?
N10 Fe1 N4 156.88(9) . . ?
N10 Fe1 N9 85.88(8) . . ?
N9 Fe1 N1 157.16(9) . . ?
N9 Fe1 N4 95.54(8) . . ?
N5 Fe1 N1 96.88(8) . . ?
N5 Fe1 N2 176.61(9) . . ?
N5 Fe1 N4 79.80(9) . . ?
N5 Fe1 N10 77.64(9) . . ?
N5 Fe1 N9 105.92(9) . . ?
O2 Cl1 O4 108.52(14) . . ?
O3 Cl1 O2 110.20(12) . . ?
O3 Cl1 O4 109.38(14) . . ?
O3 Cl1 O1 109.57(14) . . ?
O1 Cl1 O2 110.05(13) . . ?
O1 Cl1 O4 109.09(14) . . ?
O7 Cl2 O5 107.67(17) . . ?
O7 Cl2 O8 111.0(2) . . ?
O5 Cl2 O8 108.82(18) . . ?
O6 Cl2 O7 110.7(2) . . ?
O6 Cl2 O5 110.4(2) . . ?
O6 Cl2 O8 108.3(2) . . ?
C1 N1 Fe1 112.46(15) . . ?
C1 N1 C7 106.1(2) . . ?
C7 N1 Fe1 141.20(17) . . ?
C12 N2 Fe1 118.13(17) . . ?
C12 N2 C8 120.4(2) . . ?
C8 N2 Fe1 121.43(16) . . ?
C25 N4 Fe1 140.32(17) . . ?
C19 N4 Fe1 112.68(16) . . ?
C19 N4 C25 106.7(2) . . ?
N6 N10 Fe1 119.17(16) . . ?
N6 N10 C31 113.0(2) . . ?
C31 N10 Fe1 126.08(16) . . ?
C1 N7 H7 126.0 . . ?
C1 N7 C2 108.0(2) . . ?
C2 N7 H7 126.0 . . ?
N10 N6 C30 110.9(2) . . ?
N9 N3 C12 111.3(2) . . ?
N3 N9 Fe1 118.88(17) . . ?
N3 N9 C13 114.1(2) . . ?
C13 N9 Fe1 125.67(17) . . ?
C30 N5 Fe1 117.79(17) . . ?
C30 N5 C26 120.5(2) . . ?
C26 N5 Fe1 121.68(18) . . ?
C20 N8 H8 126.4 . . ?
C19 N8 H8 126.4 . . ?
C19 N8 C20 107.2(2) . . ?
N1 C1 N7 111.9(2) . . ?
N1 C1 C8 117.5(2) . . ?
N7 C1 C8 130.6(2) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C31 118.9(2) . . ?
N1 C7 C2 108.0(2) . . ?
N1 C7 C6 131.9(2) . . ?
C6 C7 C2 120.1(2) . . ?
N2 C12 N3 113.9(2) . . ?
N2 C12 C11 121.7(2) . . ?
C11 C12 N3 124.3(2) . . ?
N2 C8 C1 108.4(2) . . ?
N2 C8 C9 120.8(2) . . ?
C9 C8 C1 130.7(2) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.7(2) . . ?
C10 C9 H9 120.6 . . ?
N5 C30 N6 114.1(2) . . ?
N5 C30 C29 121.7(2) . . ?
C29 C30 N6 124.2(2) . . ?
C18 C13 N9 119.7(2) . . ?
C18 C13 C14 121.0(2) . . ?
C14 C13 N9 119.3(2) . . ?
N4 C25 C20 107.8(2) . . ?
N4 C25 C24 131.9(2) . . ?
C24 C25 C20 120.4(2) . . ?
N7 C2 C7 106.0(2) . . ?
N7 C2 C3 131.8(2) . . ?
C3 C2 C7 122.3(2) . . ?
C36 C31 N10 119.6(2) . . ?
C32 C31 N10 119.3(2) . . ?
C32 C31 C36 121.0(2) . . ?
C36 C35 H35 119.8 . . ?
C36 C35 C34 120.3(2) . . ?
C34 C35 H35 119.8 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C7 C6 H6 121.3 . . ?
C5 C6 C7 117.4(2) . . ?
C5 C6 H6 121.3 . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.5(2) . . ?
C33 C34 H34 119.8 . . ?
C24 C23 H23 119.2 . . ?
C24 C23 C22 121.6(3) . . ?
C22 C23 H23 119.2 . . ?
C6 C5 H5 119.0 . . ?
C6 C5 C4 121.9(3) . . ?
C4 C5 H5 119.0 . . ?
C2 C3 H3 121.7 . . ?
C4 C3 C2 116.6(2) . . ?
C4 C3 H3 121.7 . . ?
N8 C20 C25 106.5(2) . . ?
N8 C20 C21 131.4(2) . . ?
C21 C20 C25 122.1(2) . . ?
C25 C24 H24 121.4 . . ?
C23 C24 C25 117.3(2) . . ?
C23 C24 H24 121.4 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.6 . . ?
N5 C26 C19 107.8(2) . . ?
N5 C26 C27 120.9(2) . . ?
C27 C26 C19 131.3(2) . . ?
C29 C28 H28 119.6 . . ?
C29 C28 C27 120.8(3) . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 117.8(3) . . ?
C30 C29 H29 121.1 . . ?
C28 C29 H29 121.1 . . ?
N4 C19 N8 111.8(2) . . ?
N4 C19 C26 117.7(2) . . ?
N8 C19 C26 130.3(2) . . ?
C13 C18 H18 120.2 . . ?
C13 C18 C17 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.5(2) . . ?
C33 C32 H32 120.3 . . ?
C20 C21 H21 121.7 . . ?
C22 C21 C20 116.6(2) . . ?
C22 C21 H21 121.7 . . ?
C12 C11 C10 117.6(2) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C23 C22 H22 119.0 . . ?
C21 C22 C23 122.0(3) . . ?
C21 C22 H22 119.0 . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.7(2) . . ?
C32 C33 H33 120.2 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
C5 C4 H4 119.1 . . ?
C3 C4 C5 121.7(2) . . ?
C3 C4 H4 119.1 . . ?
C26 C27 C28 118.4(3) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?

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
Fe1 N1 C1 N7 -174.39(16) . . . . ?
Fe1 N1 C1 C8 6.5(3) . . . . ?
Fe1 N1 C7 C2 172.4(2) . . . . ?
Fe1 N1 C7 C6 -8.9(5) . . . . ?
Fe1 N2 C12 N3 -0.2(3) . . . . ?
Fe1 N2 C12 C11 178.57(19) . . . . ?
Fe1 N2 C8 C1 -1.2(3) . . . . ?
Fe1 N2 C8 C9 -178.18(18) . . . . ?
Fe1 N4 C25 C20 -171.90(19) . . . . ?
Fe1 N4 C25 C24 7.8(4) . . . . ?
Fe1 N4 C19 N8 174.28(16) . . . . ?
Fe1 N4 C19 C26 -1.5(3) . . . . ?
Fe1 N10 N6 C30 4.4(3) . . . . ?
Fe1 N10 C31 C36 -51.1(3) . . . . ?
Fe1 N10 C31 C32 127.6(2) . . . . ?
Fe1 N9 C13 C18 -47.0(3) . . . . ?
Fe1 N9 C13 C14 131.5(2) . . . . ?
Fe1 N5 C30 N6 6.7(3) . . . . ?
Fe1 N5 C30 C29 -174.9(2) . . . . ?
Fe1 N5 C26 C19 -6.4(3) . . . . ?
Fe1 N5 C26 C27 175.5(2) . . . . ?
N1 Fe1 N2 C12 -175.34(19) . . . . ?
N1 Fe1 N2 C8 3.63(18) . . . . ?
N1 Fe1 N5 C30 93.30(19) . . . . ?
N1 Fe1 N5 C26 -83.7(2) . . . . ?
N1 C1 C8 N2 -3.7(3) . . . . ?
N1 C1 C8 C9 172.9(3) . . . . ?
N1 C7 C2 N7 0.0(3) . . . . ?
N1 C7 C2 C3 179.3(2) . . . . ?
N1 C7 C6 C5 -179.1(3) . . . . ?
N2 C12 C11 C10 -0.4(4) . . . . ?
N2 C8 C9 C10 -0.4(4) . . . . ?
N4 Fe1 N2 C12 96.59(18) . . . . ?
N4 Fe1 N2 C8 -84.43(19) . . . . ?
N4 Fe1 N5 C30 -178.21(19) . . . . ?
N4 Fe1 N5 C26 4.77(19) . . . . ?
N4 C25 C20 N8 -1.2(3) . . . . ?
N4 C25 C20 C21 177.9(2) . . . . ?
N4 C25 C24 C23 -179.4(2) . . . . ?
N10 Fe1 N2 C12 -79.61(19) . . . . ?
N10 Fe1 N2 C8 99.37(19) . . . . ?
N10 Fe1 N5 C30 -3.30(18) . . . . ?
N10 Fe1 N5 C26 179.7(2) . . . . ?
N10 N6 C30 N5 -6.9(3) . . . . ?
N10 N6 C30 C29 174.7(2) . . . . ?
N10 C31 C32 C33 -177.4(2) . . . . ?
N7 C1 C8 N2 177.4(2) . . . . ?
N7 C1 C8 C9 -6.1(5) . . . . ?
N7 C2 C3 C4 179.5(3) . . . . ?
N6 N10 C31 C36 144.2(2) . . . . ?
N6 N10 C31 C32 -37.1(3) . . . . ?
N6 C30 C29 C28 177.1(3) . . . . ?
N3 N9 C13 C18 146.6(2) . . . . ?
N3 N9 C13 C14 -34.9(3) . . . . ?
N3 C12 C11 C10 178.3(2) . . . . ?
N9 Fe1 N2 C12 2.93(18) . . . . ?
N9 Fe1 N2 C8 -178.1(2) . . . . ?
N9 Fe1 N5 C30 -85.31(19) . . . . ?
N9 Fe1 N5 C26 97.7(2) . . . . ?
N9 N3 C12 N2 -4.3(3) . . . . ?
N9 N3 C12 C11 176.9(2) . . . . ?
N9 C13 C18 C17 177.8(2) . . . . ?
N9 C13 C14 C15 -178.0(2) . . . . ?
N5 C30 C29 C28 -1.2(4) . . . . ?
N5 C26 C19 N4 4.8(3) . . . . ?
N5 C26 C19 N8 -170.1(2) . . . . ?
N5 C26 C27 C28 -0.1(4) . . . . ?
N8 C20 C21 C22 -179.2(3) . . . . ?
C1 N1 C7 C2 -0.4(3) . . . . ?
C1 N1 C7 C6 178.2(3) . . . . ?
C1 N7 C2 C7 0.5(3) . . . . ?
C1 N7 C2 C3 -178.8(3) . . . . ?
C1 C8 C9 C10 -176.6(3) . . . . ?
C36 C31 C32 C33 1.2(4) . . . . ?
C36 C35 C34 C33 1.8(4) . . . . ?
C7 N1 C1 N7 0.8(3) . . . . ?
C7 N1 C1 C8 -178.4(2) . . . . ?
C7 C2 C3 C4 0.3(4) . . . . ?
C7 C6 C5 C4 -0.1(4) . . . . ?
C12 N2 C8 C1 177.8(2) . . . . ?
C12 N2 C8 C9 0.8(4) . . . . ?
C12 N3 N9 Fe1 7.0(3) . . . . ?
C12 N3 N9 C13 174.3(2) . . . . ?
C8 N2 C12 N3 -179.2(2) . . . . ?
C8 N2 C12 C11 -0.4(4) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C30 N5 C26 C19 176.6(2) . . . . ?
C30 N5 C26 C27 -1.5(4) . . . . ?
C13 C18 C17 C16 0.4(4) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C25 N4 C19 N8 -1.1(3) . . . . ?
C25 N4 C19 C26 -176.8(2) . . . . ?
C25 C20 C21 C22 2.0(4) . . . . ?
C2 N7 C1 N1 -0.8(3) . . . . ?
C2 N7 C1 C8 178.2(2) . . . . ?
C2 C7 C6 C5 -0.5(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C31 N10 N6 C30 170.29(19) . . . . ?
C31 C36 C35 C34 -2.4(4) . . . . ?
C31 C32 C33 C34 -1.8(4) . . . . ?
C35 C36 C31 N10 179.5(2) . . . . ?
C35 C36 C31 C32 0.9(4) . . . . ?
C35 C34 C33 C32 0.4(4) . . . . ?
C6 C7 C2 N7 -178.9(2) . . . . ?
C6 C7 C2 C3 0.4(4) . . . . ?
C6 C5 C4 C3 0.9(4) . . . . ?
C20 N8 C19 N4 0.3(3) . . . . ?
C20 N8 C19 C26 175.4(3) . . . . ?
C20 C25 C24 C23 0.3(3) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C24 C25 C20 N8 179.1(2) . . . . ?
C24 C25 C20 C21 -1.9(4) . . . . ?
C24 C23 C22 C21 -0.9(4) . . . . ?
C26 N5 C30 N6 -176.3(2) . . . . ?
C26 N5 C30 C29 2.2(4) . . . . ?
C29 C28 C27 C26 1.1(5) . . . . ?
C19 N4 C25 C20 1.4(3) . . . . ?
C19 N4 C25 C24 -178.9(2) . . . . ?
C19 N8 C20 C25 0.5(3) . . . . ?
C19 N8 C20 C21 -178.4(3) . . . . ?
C19 C26 C27 C28 -177.7(3) . . . . ?
C18 C13 C14 C15 0.5(4) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C14 C13 C18 C17 -0.7(4) . . . . ?
C27 C26 C19 N4 -177.4(3) . . . . ?
C27 C26 C19 N8 7.8(5) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C17 C16 C15 C14 -0.2(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.209 0.294 0.838 103.8 22.6 '2.3 H2O'
2 0.209 0.706 0.162 103.8 21.9 '2.3 H2O'
3 0.291 0.206 0.338 103.8 22.3 '2.3 H2O'
4 0.709 0.794 0.662 103.8 22.2 '2.3 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
