# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2304746'
loop_
_audit_author_name
_audit_author_address
'Nisha Kamboj'
;IIT jodhpur
India
;
_audit_update_record             
;
2023-10-31 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-10-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C72 H42 Fe2 N6 O6)'
_chemical_formula_sum            'C750 H1200 Fe2 N150 O75'
_chemical_formula_weight         13630.23
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   13.2008(16)
_cell_length_b                   15.706(2)
_cell_length_c                   16.0595(17)
_cell_angle_alpha                81.353(4)
_cell_angle_beta                 77.826(4)
_cell_angle_gamma                67.397(4)
_cell_volume                     2995.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.901
_exptl_absorpt_correction_T_max  0.560
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1273 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.8946.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    30.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             29608
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48330
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.559
_diffrn_reflns_theta_min         1.990
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10741
_reflns_number_total             14644
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.035
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         14644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0773
_refine_ls_restrained_S_all      1.221
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2004
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
3.a Aromatic/amide H refined with riding coordinates:
 C50(H50), C61(H61), C63(H63), C72(H72), C3(H3), C2(H2), C64(H64), C28(H28),
 C47(H47), C52(H52), C29(H29), C53(H53), C16(H16), C44(H44), C41(H41), C42(H42),
  C20(H20), C15(H15), C33(H33), C55(H55), C19(H19), C66(H66), C56(H56), C5(H5),
 C18(H18), C46(H46), C69(H69), C31(H31), C67(H67), C58(H58), C45(H45), C7(H7),
 C32(H32), C57(H57), C6(H6), C68(H68), C10(H10), C9(H9), C22(H22), C23(H23),
 C36(H36), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.58545(4) 0.82403(3) 0.22305(3) 0.02139(13) Uani 1 1 d . . . . .
Fe2 Fe 0.80309(4) 0.62213(3) 0.32518(3) 0.02223(13) Uani 1 1 d . . . . .
O4 O 0.87141(19) 0.49882(16) 0.28463(15) 0.0278(5) Uani 1 1 d . . . . .
O1 O 0.53259(18) 0.81128(16) 0.12324(14) 0.0252(5) Uani 1 1 d . . . . .
O2 O 0.43907(19) 0.88483(16) 0.28709(15) 0.0284(5) Uani 1 1 d . . . . .
O3 O 0.6079(2) 0.93856(16) 0.17931(15) 0.0282(5) Uani 1 1 d . . . . .
O5 O 0.7762(2) 0.57386(16) 0.44233(15) 0.0294(5) Uani 1 1 d . . . . .
O6 O 0.9432(2) 0.62629(18) 0.33777(16) 0.0328(6) Uani 1 1 d . . . . .
N4 N 0.7414(2) 0.73023(19) 0.15869(17) 0.0226(5) Uani 1 1 d . . . . .
N2 N 0.5657(2) 0.70269(18) 0.29509(16) 0.0201(5) Uani 1 1 d . . . . .
N6 N 0.6936(2) 0.74946(18) 0.37741(17) 0.0239(6) Uani 1 1 d . . . . .
N3 N 0.8313(2) 0.70127(19) 0.20553(17) 0.0241(6) Uani 1 1 d . . . . .
N5 N 0.6773(2) 0.82646(19) 0.31653(17) 0.0251(6) Uani 1 1 d . . . . .
N1 N 0.6616(2) 0.62032(18) 0.28223(17) 0.0224(5) Uani 1 1 d . . . . .
C1 C 0.8556(3) 0.4583(2) 0.2272(2) 0.0251(7) Uani 1 1 d . . . . .
C51 C 0.6940(3) 0.5996(2) 0.5062(2) 0.0237(6) Uani 1 1 d . . . . .
C50 C 0.4876(3) 0.6959(2) 0.3589(2) 0.0220(6) Uani 1 1 d . . . . .
H50 H 0.496607 0.637871 0.386986 0.026 Uiso 1 1 calc R U . . .
C71 C 0.6800(3) 0.7004(2) 0.03739(19) 0.0223(6) Uani 1 1 d . . . . .
C62 C 0.5696(2) 0.7609(2) 0.05840(19) 0.0210(6) Uani 1 1 d . . . . .
C49 C 0.3894(3) 0.7726(2) 0.3879(2) 0.0224(6) Uani 1 1 d . . . . .
C11 C 0.6592(3) 0.5679(2) 0.22554(19) 0.0229(6) Uani 1 1 d . . . . .
C60 C 0.6147(3) 0.6909(2) 0.5131(2) 0.0265(7) Uani 1 1 d . . . . .
C24 C 0.9034(3) 0.7428(2) 0.1795(2) 0.0236(7) Uani 1 1 d . . . . .
C59 C 0.5250(3) 0.7097(2) 0.5842(2) 0.0264(7) Uani 1 1 d . . . . .
C27 C 0.6791(3) 0.9753(2) 0.1863(2) 0.0248(7) Uani 1 1 d . . . . .
C12 C 0.7534(3) 0.4892(2) 0.1950(2) 0.0221(6) Uani 1 1 d . . . . .
C61 C 0.6223(3) 0.7636(2) 0.4489(2) 0.0254(7) Uani 1 1 d . . . . .
H61 H 0.574074 0.823857 0.458741 0.030 Uiso 1 1 calc R U . . .
C38 C 0.7464(3) 0.9464(2) 0.2506(2) 0.0254(7) Uani 1 1 d . . . . .
C40 C 0.3703(3) 0.8637(2) 0.3501(2) 0.0242(7) Uani 1 1 d . . . . .
C70 C 0.7115(3) 0.6465(2) -0.0359(2) 0.0242(7) Uani 1 1 d . . . . .
C13 C 0.7462(3) 0.4409(2) 0.1290(2) 0.0251(7) Uani 1 1 d . . . . .
C54 C 0.5161(3) 0.6373(2) 0.6468(2) 0.0276(7) Uani 1 1 d . . . . .
C63 C 0.4912(3) 0.7694(2) 0.0057(2) 0.0276(7) Uani 1 1 d . . . . .
H63 H 0.417845 0.809422 0.019456 0.033 Uiso 1 1 calc R U . . .
C72 C 0.7623(3) 0.6868(2) 0.0903(2) 0.0243(7) Uani 1 1 d . . . . .
H72 H 0.834029 0.644738 0.074563 0.029 Uiso 1 1 calc R U . . .
C14 C 1.0087(3) 0.6696(2) 0.3004(2) 0.0284(7) Uani 1 1 d . . . . .
C37 C 0.7411(3) 0.8742(2) 0.3159(2) 0.0258(7) Uani 1 1 d . . . . .
C21 C 1.0510(3) 0.8449(2) 0.1224(2) 0.0302(8) Uani 1 1 d . . . . .
C48 C 0.3069(3) 0.7573(2) 0.4580(2) 0.0265(7) Uani 1 1 d . . . . .
C65 C 0.6302(3) 0.6582(2) -0.0872(2) 0.0285(7) Uani 1 1 d . . . . .
C39 C 0.8277(3) 0.9875(2) 0.2489(2) 0.0274(7) Uani 1 1 d . . . . .
C3 C 0.9389(3) 0.3338(2) 0.1331(2) 0.0310(8) Uani 1 1 d . . . . .
H3 H 0.999779 0.282866 0.112909 0.037 Uiso 1 1 calc R U . . .
C25 C 0.9922(3) 0.7289(2) 0.2240(2) 0.0240(7) Uani 1 1 d . . . . .
C30 C 0.8373(3) 1.0574(2) 0.1836(2) 0.0309(8) Uani 1 1 d . . . . .
C26 C 1.0678(3) 0.7775(2) 0.1929(2) 0.0274(7) Uani 1 1 d . . . . .
C2 C 0.9457(3) 0.3774(2) 0.1951(2) 0.0307(8) Uani 1 1 d . . . . .
H2 H 1.010607 0.355008 0.218538 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8399(3) 0.3638(2) 0.0966(2) 0.0302(8) Uani 1 1 d . . . . .
C64 C 0.5212(3) 0.7204(3) -0.0638(2) 0.0317(8) Uani 1 1 d . . . . .
H64 H 0.468031 0.728189 -0.097073 0.038 Uiso 1 1 calc R U . . .
C28 C 0.6855(3) 1.0499(2) 0.1252(2) 0.0292(7) Uani 1 1 d . . . . .
H28 H 0.637301 1.071910 0.085557 0.035 Uiso 1 1 calc R U . . .
C47 C 0.3219(3) 0.6679(3) 0.5013(2) 0.0311(8) Uani 1 1 d . . . . .
H47 H 0.386669 0.618006 0.485229 0.037 Uiso 1 1 calc R U . . .
C43 C 0.2092(3) 0.8305(3) 0.4864(2) 0.0329(8) Uani 1 1 d . . . . .
C17 C 1.1594(3) 0.7622(3) 0.2347(2) 0.0322(8) Uani 1 1 d . . . . .
C52 C 0.6847(3) 0.5306(2) 0.5722(2) 0.0330(8) Uani 1 1 d . . . . .
H52 H 0.738839 0.471420 0.569584 0.040 Uiso 1 1 calc R U . . .
C29 C 0.7611(3) 1.0889(2) 0.1243(2) 0.0327(8) Uani 1 1 d . . . . .
H29 H 0.763591 1.137465 0.083964 0.039 Uiso 1 1 calc R U . . .
C53 C 0.5998(3) 0.5485(3) 0.6386(2) 0.0344(8) Uani 1 1 d . . . . .
H53 H 0.596182 0.501080 0.680046 0.041 Uiso 1 1 calc R U . . .
C34 C 0.9017(3) 0.9596(2) 0.3085(2) 0.0322(8) Uani 1 1 d . . . . .
C16 C 1.1721(3) 0.7005(3) 0.3090(3) 0.0399(9) Uani 1 1 d . . . . .
H16 H 1.231542 0.689855 0.336640 0.048 Uiso 1 1 calc R U . . .
C44 C 0.1279(3) 0.8150(3) 0.5533(3) 0.0395(9) Uani 1 1 d . . . . .
H44 H 0.063232 0.864345 0.570997 0.047 Uiso 1 1 calc R U . . .
C41 C 0.2715(3) 0.9369(2) 0.3826(2) 0.0309(8) Uani 1 1 d . . . . .
H41 H 0.259172 0.997006 0.358472 0.037 Uiso 1 1 calc R U . . .
C42 C 0.1956(3) 0.9212(3) 0.4472(2) 0.0333(8) Uani 1 1 d . . . . .
H42 H 0.132584 0.970908 0.466854 0.040 Uiso 1 1 calc R U . . .
C20 C 1.1217(3) 0.8936(3) 0.0956(3) 0.0384(9) Uani 1 1 d . . . . .
H20 H 1.109605 0.937951 0.049648 0.046 Uiso 1 1 calc R U . . .
C15 C 1.1006(3) 0.6565(3) 0.3411(3) 0.0374(9) Uani 1 1 d . . . . .
H15 H 1.111263 0.617031 0.390441 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6475(3) 0.4664(2) 0.0941(2) 0.0335(8) Uani 1 1 d . . . . .
C33 C 0.9807(3) 0.9987(3) 0.3018(3) 0.0382(9) Uani 1 1 d . . . . .
H33 H 1.029288 0.978866 0.341097 0.046 Uiso 1 1 calc R U . . .
C55 C 0.4250(3) 0.6555(3) 0.7136(2) 0.0360(8) Uani 1 1 d . . . . .
H55 H 0.420898 0.607938 0.754743 0.043 Uiso 1 1 calc R U . . .
C19 C 1.2119(3) 0.8761(3) 0.1379(3) 0.0413(9) Uiso 1 1 d . . . . .
H19 H 1.258497 0.909543 0.120112 0.050 Uiso 1 1 calc R U . . .
C66 C 0.6608(3) 0.6040(3) -0.1583(2) 0.0387(9) Uani 1 1 d . . . . .
H66 H 0.607189 0.610830 -0.190726 0.046 Uiso 1 1 calc R U . . .
C56 C 0.3432(3) 0.7391(3) 0.7203(2) 0.0392(9) Uani 1 1 d . . . . .
H56 H 0.283102 0.749287 0.764836 0.047 Uiso 1 1 calc R U . . .
C5 C 0.8339(4) 0.3175(3) 0.0298(3) 0.0389(9) Uani 1 1 d . . . . .
H5 H 0.896089 0.268153 0.008281 0.047 Uiso 1 1 calc R U . . .
C18 C 1.2312(3) 0.8116(3) 0.2036(2) 0.0368(8) Uiso 1 1 d . . . . .
H18 H 1.292878 0.799147 0.229178 0.044 Uiso 1 1 calc R U . . .
C46 C 0.2404(3) 0.6545(3) 0.5673(2) 0.0393(9) Uani 1 1 d . . . . .
H46 H 0.251012 0.595998 0.594893 0.047 Uiso 1 1 calc R U . . .
C69 C 0.8192(3) 0.5813(3) -0.0605(2) 0.0368(9) Uani 1 1 d . . . . .
H69 H 0.874349 0.571934 -0.028767 0.044 Uiso 1 1 calc R U . . .
C31 C 0.9174(3) 1.0962(3) 0.1809(3) 0.0410(10) Uani 1 1 d . . . . .
H31 H 0.921611 1.143277 0.139191 0.049 Uiso 1 1 calc R U . . .
C67 C 0.7638(4) 0.5440(3) -0.1798(3) 0.0435(10) Uani 1 1 d . . . . .
H67 H 0.781828 0.510720 -0.227487 0.052 Uiso 1 1 calc R U . . .
C58 C 0.4389(3) 0.7974(3) 0.5932(2) 0.0392(9) Uani 1 1 d . . . . .
H58 H 0.442361 0.846607 0.554037 0.047 Uiso 1 1 calc R U . . .
C45 C 0.1431(4) 0.7292(3) 0.5918(3) 0.0447(10) Uani 1 1 d . . . . .
H45 H 0.088287 0.719954 0.634955 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6433(4) 0.4174(3) 0.0306(3) 0.0477(11) Uani 1 1 d . . . . .
H7 H 0.576749 0.433377 0.010391 0.057 Uiso 1 1 calc R U . . .
C32 C 0.9898(3) 1.0665(3) 0.2384(3) 0.0456(11) Uani 1 1 d . . . . .
H32 H 1.044144 1.091619 0.234678 0.055 Uiso 1 1 calc R U . . .
C57 C 0.3506(4) 0.8109(3) 0.6584(3) 0.0469(11) Uani 1 1 d . . . . .
H57 H 0.294127 0.868873 0.662021 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7375(4) 0.3443(3) -0.0039(3) 0.0492(11) Uani 1 1 d . . . . .
H6 H 0.734798 0.314382 -0.048705 0.059 Uiso 1 1 calc R U . . .
C68 C 0.8446(3) 0.5310(3) -0.1305(3) 0.0459(11) Uani 1 1 d . . . . .
H68 H 0.916200 0.488181 -0.144972 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5567(4) 0.5885(3) 0.1910(3) 0.0435(10) Uani 1 1 d . . . . .
H10 H 0.492354 0.636342 0.211959 0.052 Uiso 1 1 calc R U . . .
C9 C 0.5535(4) 0.5394(3) 0.1294(3) 0.0515(11) Uani 1 1 d . . . . .
H9 H 0.486727 0.554681 0.109827 0.062 Uiso 1 1 calc R U . . .
C22 C 0.9666(4) 0.8591(3) 0.0827(3) 0.0554(12) Uani 1 1 d . . . . .
H22 H 0.955748 0.903159 0.036420 0.066 Uiso 1 1 calc R U . . .
C23 C 0.8940(4) 0.8122(4) 0.1061(3) 0.0544(12) Uani 1 1 d . . . . .
H23 H 0.837578 0.824938 0.074626 0.065 Uiso 1 1 calc R U . . .
C36 C 0.8098(5) 0.8561(4) 0.3825(4) 0.0637(14) Uani 1 1 d . . . . .
H36 H 0.800549 0.816377 0.430157 0.076 Uiso 1 1 calc R U . . .
C35 C 0.8861(5) 0.8957(4) 0.3760(4) 0.0655(15) Uani 1 1 d . . . . .
H35 H 0.930140 0.879805 0.418311 0.079 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 O1 1.942(2) . ?
Fe1 O2 1.934(2) . ?
Fe1 O3 1.939(2) . ?
Fe1 N4 2.169(3) . ?
Fe1 N2 2.152(3) . ?
Fe1 N5 2.132(3) . ?
Fe2 O4 1.944(2) . ?
Fe2 O5 1.933(2) . ?
Fe2 O6 1.929(2) . ?
Fe2 N6 2.136(3) . ?
Fe2 N3 2.171(3) . ?
Fe2 N1 2.134(3) . ?
O4 C1 1.287(4) . ?
O1 C62 1.298(4) . ?
O2 C40 1.305(4) . ?
O3 C27 1.306(4) . ?
O5 C51 1.308(4) . ?
O6 C14 1.296(4) . ?
N4 N3 1.429(4) . ?
N4 C72 1.304(4) . ?
N2 N1 1.425(4) . ?
N2 C50 1.315(4) . ?
N6 N5 1.414(4) . ?
N6 C61 1.310(4) . ?
N3 C24 1.316(4) . ?
N5 C37 1.324(4) . ?
N1 C11 1.328(4) . ?
C1 C12 1.429(5) . ?
C1 C2 1.440(5) . ?
C51 C60 1.417(5) . ?
C51 C52 1.419(5) . ?
C50 H50 0.9300 . ?
C50 C49 1.436(4) . ?
C71 C62 1.402(4) . ?
C71 C70 1.449(4) . ?
C71 C72 1.451(4) . ?
C62 C63 1.426(4) . ?
C49 C40 1.415(5) . ?
C49 C48 1.454(4) . ?
C11 C12 1.435(4) . ?
C11 C10 1.473(6) . ?
C60 C59 1.434(5) . ?
C60 C61 1.438(5) . ?
C24 C25 1.429(4) . ?
C24 C23 1.472(6) . ?
C59 C54 1.424(5) . ?
C59 C58 1.413(5) . ?
C27 C38 1.414(5) . ?
C27 C28 1.428(5) . ?
C12 C13 1.430(4) . ?
C61 H61 0.9300 . ?
C38 C37 1.436(5) . ?
C38 C39 1.444(5) . ?
C40 C41 1.427(5) . ?
C70 C65 1.428(5) . ?
C70 C69 1.411(5) . ?
C13 C4 1.426(5) . ?
C13 C8 1.419(5) . ?
C54 C53 1.411(5) . ?
C54 C55 1.401(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.355(5) . ?
C72 H72 0.9300 . ?
C14 C25 1.427(5) . ?
C14 C15 1.428(5) . ?
C37 C36 1.472(6) . ?
C21 C26 1.420(5) . ?
C21 C20 1.386(5) . ?
C21 C22 1.328(6) . ?
C48 C47 1.429(5) . ?
C48 C43 1.401(5) . ?
C65 C64 1.403(5) . ?
C65 C66 1.422(5) . ?
C39 C30 1.424(5) . ?
C39 C34 1.414(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.326(5) . ?
C3 C4 1.429(5) . ?
C25 C26 1.446(5) . ?
C30 C29 1.430(5) . ?
C30 C31 1.399(5) . ?
C26 C17 1.428(5) . ?
C2 H2 0.9300 . ?
C4 C5 1.414(5) . ?
C64 H64 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.354(5) . ?
C47 H47 0.9300 . ?
C47 C46 1.396(5) . ?
C43 C44 1.414(5) . ?
C43 C42 1.429(5) . ?
C17 C16 1.416(6) . ?
C17 C18 1.414(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.348(5) . ?
C29 H29 0.9300 . ?
C53 H53 0.9300 . ?
C34 C33 1.380(5) . ?
C34 C35 1.402(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.350(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.354(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.348(5) . ?
C42 H42 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.411(6) . ?
C15 H15 0.9300 . ?
C8 C7 1.388(5) . ?
C8 C9 1.408(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.380(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.344(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.340(6) . ?
C66 H66 0.9300 . ?
C66 C67 1.331(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.405(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(6) . ?
C18 H18 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.396(6) . ?
C69 H69 0.9300 . ?
C69 C68 1.379(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.373(6) . ?
C67 H67 0.9300 . ?
C67 C68 1.395(6) . ?
C58 H58 0.9300 . ?
C58 C57 1.364(6) . ?
C45 H45 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.406(6) . ?
C32 H32 0.9300 . ?
C57 H57 0.9300 . ?
C6 H6 0.9300 . ?
C68 H68 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.359(6) . ?
C9 H9 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.382(7) . ?
C23 H23 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.353(8) . ?
C35 H35 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N4 81.89(9) . . ?
O1 Fe1 N2 95.73(10) . . ?
O1 Fe1 N5 167.90(10) . . ?
O2 Fe1 O1 95.47(10) . . ?
O2 Fe1 O3 94.24(10) . . ?
O2 Fe1 N4 168.12(10) . . ?
O2 Fe1 N2 82.59(10) . . ?
O2 Fe1 N5 96.58(11) . . ?
O3 Fe1 O1 95.43(10) . . ?
O3 Fe1 N4 97.53(10) . . ?
O3 Fe1 N2 168.64(10) . . ?
O3 Fe1 N5 82.59(10) . . ?
N2 Fe1 N4 86.14(10) . . ?
N5 Fe1 N4 86.53(10) . . ?
N5 Fe1 N2 86.92(10) . . ?
O4 Fe2 N6 166.45(11) . . ?
O4 Fe2 N3 98.79(10) . . ?
O4 Fe2 N1 82.67(10) . . ?
O5 Fe2 O4 92.17(10) . . ?
O5 Fe2 N6 82.25(10) . . ?
O5 Fe2 N3 168.08(10) . . ?
O5 Fe2 N1 99.55(11) . . ?
O6 Fe2 O4 93.44(10) . . ?
O6 Fe2 O5 92.44(11) . . ?
O6 Fe2 N6 99.11(11) . . ?
O6 Fe2 N3 82.31(10) . . ?
O6 Fe2 N1 167.50(10) . . ?
N6 Fe2 N3 88.00(10) . . ?
N1 Fe2 N6 86.08(10) . . ?
N1 Fe2 N3 86.54(10) . . ?
C1 O4 Fe2 134.8(2) . . ?
C62 O1 Fe1 137.9(2) . . ?
C40 O2 Fe1 138.0(2) . . ?
C27 O3 Fe1 135.0(2) . . ?
C51 O5 Fe2 134.1(2) . . ?
C14 O6 Fe2 137.6(2) . . ?
N3 N4 Fe1 114.32(18) . . ?
C72 N4 Fe1 130.2(2) . . ?
C72 N4 N3 114.8(3) . . ?
N1 N2 Fe1 114.12(18) . . ?
C50 N2 Fe1 129.6(2) . . ?
C50 N2 N1 115.1(3) . . ?
N5 N6 Fe2 113.24(19) . . ?
C61 N6 Fe2 129.5(2) . . ?
C61 N6 N5 115.2(3) . . ?
N4 N3 Fe2 113.09(19) . . ?
C24 N3 Fe2 129.9(2) . . ?
C24 N3 N4 115.1(3) . . ?
N6 N5 Fe1 112.94(19) . . ?
C37 N5 Fe1 130.4(2) . . ?
C37 N5 N6 114.6(3) . . ?
N2 N1 Fe2 114.04(18) . . ?
C11 N1 Fe2 128.2(2) . . ?
C11 N1 N2 114.6(3) . . ?
O4 C1 C12 123.3(3) . . ?
O4 C1 C2 117.8(3) . . ?
C12 C1 C2 118.9(3) . . ?
O5 C51 C60 124.3(3) . . ?
O5 C51 C52 117.0(3) . . ?
C60 C51 C52 118.7(3) . . ?
N2 C50 H50 118.0 . . ?
N2 C50 C49 124.1(3) . . ?
C49 C50 H50 118.0 . . ?
C62 C71 C70 119.5(3) . . ?
C62 C71 C72 121.3(3) . . ?
C70 C71 C72 119.0(3) . . ?
O1 C62 C71 124.3(3) . . ?
O1 C62 C63 116.6(3) . . ?
C71 C62 C63 119.0(3) . . ?
C50 C49 C48 119.7(3) . . ?
C40 C49 C50 121.7(3) . . ?
C40 C49 C48 118.6(3) . . ?
N1 C11 C12 123.2(3) . . ?
N1 C11 C10 120.6(3) . . ?
C12 C11 C10 116.3(3) . . ?
C51 C60 C59 119.1(3) . . ?
C51 C60 C61 120.8(3) . . ?
C59 C60 C61 120.1(3) . . ?
N3 C24 C25 122.6(3) . . ?
N3 C24 C23 122.6(3) . . ?
C25 C24 C23 114.6(3) . . ?
C54 C59 C60 120.1(3) . . ?
C58 C59 C60 122.7(3) . . ?
C58 C59 C54 117.0(3) . . ?
O3 C27 C38 123.9(3) . . ?
O3 C27 C28 116.4(3) . . ?
C38 C27 C28 119.7(3) . . ?
C1 C12 C11 121.9(3) . . ?
C1 C12 C13 118.6(3) . . ?
C13 C12 C11 119.4(3) . . ?
N6 C61 C60 123.4(3) . . ?
N6 C61 H61 118.3 . . ?
C60 C61 H61 118.3 . . ?
C27 C38 C37 122.6(3) . . ?
C27 C38 C39 119.3(3) . . ?
C37 C38 C39 118.1(3) . . ?
O2 C40 C49 123.4(3) . . ?
O2 C40 C41 117.7(3) . . ?
C49 C40 C41 119.0(3) . . ?
C65 C70 C71 119.3(3) . . ?
C69 C70 C71 124.0(3) . . ?
C69 C70 C65 116.8(3) . . ?
C4 C13 C12 120.1(3) . . ?
C8 C13 C12 122.2(3) . . ?
C8 C13 C4 117.7(3) . . ?
C53 C54 C59 118.3(3) . . ?
C55 C54 C59 119.6(3) . . ?
C55 C54 C53 122.1(3) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 C62 121.4(3) . . ?
C64 C63 H63 119.3 . . ?
N4 C72 C71 123.7(3) . . ?
N4 C72 H72 118.2 . . ?
C71 C72 H72 118.2 . . ?
O6 C14 C25 123.8(3) . . ?
O6 C14 C15 116.2(3) . . ?
C25 C14 C15 120.1(3) . . ?
N5 C37 C38 121.8(3) . . ?
N5 C37 C36 121.5(4) . . ?
C38 C37 C36 116.8(4) . . ?
C20 C21 C26 120.6(4) . . ?
C22 C21 C26 118.1(4) . . ?
C22 C21 C20 121.2(4) . . ?
C47 C48 C49 121.9(3) . . ?
C43 C48 C49 120.9(3) . . ?
C43 C48 C47 117.2(3) . . ?
C64 C65 C70 118.8(3) . . ?
C64 C65 C66 121.9(3) . . ?
C66 C65 C70 119.2(3) . . ?
C30 C39 C38 119.5(3) . . ?
C34 C39 C38 122.9(3) . . ?
C34 C39 C30 117.6(3) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C24 C25 C26 120.0(3) . . ?
C14 C25 C24 122.4(3) . . ?
C14 C25 C26 117.5(3) . . ?
C39 C30 C29 118.6(3) . . ?
C31 C30 C39 119.7(4) . . ?
C31 C30 C29 121.6(4) . . ?
C21 C26 C25 121.4(3) . . ?
C21 C26 C17 117.7(3) . . ?
C17 C26 C25 120.9(3) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 H2 119.0 . . ?
C13 C4 C3 119.1(3) . . ?
C5 C4 C13 120.2(4) . . ?
C5 C4 C3 120.8(3) . . ?
C63 C64 C65 121.9(3) . . ?
C63 C64 H64 119.1 . . ?
C65 C64 H64 119.1 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.7 . . ?
C48 C47 H47 119.6 . . ?
C46 C47 C48 120.9(4) . . ?
C46 C47 H47 119.6 . . ?
C48 C43 C44 120.8(4) . . ?
C48 C43 C42 118.0(3) . . ?
C44 C43 C42 121.2(3) . . ?
C16 C17 C26 118.3(3) . . ?
C18 C17 C26 119.7(4) . . ?
C18 C17 C16 122.0(3) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 C51 121.9(3) . . ?
C53 C52 H52 119.1 . . ?
C30 C29 H29 119.1 . . ?
C28 C29 C30 121.9(3) . . ?
C28 C29 H29 119.1 . . ?
C54 C53 H53 119.1 . . ?
C52 C53 C54 121.7(3) . . ?
C52 C53 H53 119.1 . . ?
C33 C34 C39 120.3(4) . . ?
C33 C34 C35 122.5(4) . . ?
C35 C34 C39 117.0(4) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 C17 122.1(3) . . ?
C15 C16 H16 119.0 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.7(4) . . ?
C45 C44 H44 119.6 . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.6(3) . . ?
C42 C41 H41 119.2 . . ?
C43 C42 H42 119.0 . . ?
C41 C42 C43 121.9(3) . . ?
C41 C42 H42 119.0 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.1(4) . . ?
C19 C20 H20 119.9 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.5 . . ?
C7 C8 C13 120.6(3) . . ?
C7 C8 C9 121.8(4) . . ?
C9 C8 C13 117.4(3) . . ?
C34 C33 H33 119.0 . . ?
C34 C33 C32 121.9(4) . . ?
C32 C33 H33 119.0 . . ?
C54 C55 H55 118.8 . . ?
C56 C55 C54 122.4(4) . . ?
C56 C55 H55 118.8 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C65 C66 H66 119.0 . . ?
C67 C66 C65 122.0(4) . . ?
C67 C66 H66 119.0 . . ?
C55 C56 H56 120.8 . . ?
C55 C56 C57 118.5(4) . . ?
C57 C56 H56 120.8 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C47 C46 H46 120.1 . . ?
C45 C46 C47 119.8(4) . . ?
C45 C46 H46 120.1 . . ?
C70 C69 H69 119.2 . . ?
C68 C69 C70 121.7(3) . . ?
C68 C69 H69 119.2 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.5(4) . . ?
C32 C31 H31 119.2 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.8(4) . . ?
C68 C67 H67 120.1 . . ?
C59 C58 H58 119.5 . . ?
C57 C58 C59 121.0(4) . . ?
C57 C58 H58 119.5 . . ?
C44 C45 C46 120.6(4) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C8 C7 H7 119.3 . . ?
C8 C7 C6 121.3(4) . . ?
C6 C7 H7 119.3 . . ?
C33 C32 H32 120.6 . . ?
C31 C32 C33 118.9(4) . . ?
C31 C32 H32 120.6 . . ?
C56 C57 H57 119.3 . . ?
C58 C57 C56 121.5(4) . . ?
C58 C57 H57 119.3 . . ?
C5 C6 C7 119.0(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C69 C68 C67 120.5(4) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C11 C10 H10 119.1 . . ?
C9 C10 C11 121.9(4) . . ?
C9 C10 H10 119.1 . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.5(4) . . ?
C10 C9 H9 118.8 . . ?
C21 C22 H22 118.1 . . ?
C21 C22 C23 123.8(5) . . ?
C23 C22 H22 118.1 . . ?
C24 C23 H23 119.0 . . ?
C22 C23 C24 121.9(5) . . ?
C22 C23 H23 119.0 . . ?
C37 C36 H36 119.2 . . ?
C35 C36 C37 121.6(5) . . ?
C35 C36 H36 119.2 . . ?
C34 C35 H35 118.6 . . ?
C36 C35 C34 122.9(5) . . ?
C36 C35 H35 118.6 . . ?

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 O1 C62 C71 -8.8(5) . . . . ?
Fe1 O1 C62 C63 171.7(2) . . . . ?
Fe1 O2 C40 C49 -5.6(5) . . . . ?
Fe1 O2 C40 C41 173.8(2) . . . . ?
Fe1 O3 C27 C38 -17.8(5) . . . . ?
Fe1 O3 C27 C28 163.4(2) . . . . ?
Fe1 N4 N3 Fe2 63.3(2) . . . . ?
Fe1 N4 N3 C24 -102.5(3) . . . . ?
Fe1 N4 C72 C71 5.5(5) . . . . ?
Fe1 N2 N1 Fe2 64.4(2) . . . . ?
Fe1 N2 N1 C11 -97.3(3) . . . . ?
Fe1 N2 C50 C49 7.1(4) . . . . ?
Fe1 N5 C37 C38 8.9(5) . . . . ?
Fe1 N5 C37 C36 -171.4(3) . . . . ?
Fe2 O4 C1 C12 -21.8(5) . . . . ?
Fe2 O4 C1 C2 158.9(3) . . . . ?
Fe2 O5 C51 C60 -22.4(5) . . . . ?
Fe2 O5 C51 C52 157.4(3) . . . . ?
Fe2 O6 C14 C25 -6.2(5) . . . . ?
Fe2 O6 C14 C15 172.7(3) . . . . ?
Fe2 N6 N5 Fe1 68.6(2) . . . . ?
Fe2 N6 N5 C37 -96.9(3) . . . . ?
Fe2 N6 C61 C60 8.0(5) . . . . ?
Fe2 N3 C24 C25 10.9(5) . . . . ?
Fe2 N3 C24 C23 -164.5(3) . . . . ?
Fe2 N1 C11 C12 12.6(5) . . . . ?
Fe2 N1 C11 C10 -167.9(3) . . . . ?
O4 C1 C12 C11 -0.8(5) . . . . ?
O4 C1 C12 C13 177.8(3) . . . . ?
O4 C1 C2 C3 -176.7(3) . . . . ?
O1 C62 C63 C64 179.6(3) . . . . ?
O2 C40 C41 C42 179.6(3) . . . . ?
O3 C27 C38 C37 -1.2(5) . . . . ?
O3 C27 C38 C39 175.8(3) . . . . ?
O3 C27 C28 C29 -176.3(3) . . . . ?
O5 C51 C60 C59 177.0(3) . . . . ?
O5 C51 C60 C61 -1.8(5) . . . . ?
O5 C51 C52 C53 -176.4(3) . . . . ?
O6 C14 C25 C24 -2.7(5) . . . . ?
O6 C14 C25 C26 175.8(3) . . . . ?
O6 C14 C15 C16 -178.0(3) . . . . ?
N4 N3 C24 C25 173.8(3) . . . . ?
N4 N3 C24 C23 -1.5(5) . . . . ?
N2 N1 C11 C12 171.2(3) . . . . ?
N2 N1 C11 C10 -9.2(4) . . . . ?
N2 C50 C49 C40 -1.4(5) . . . . ?
N2 C50 C49 C48 178.7(3) . . . . ?
N6 N5 C37 C38 171.2(3) . . . . ?
N6 N5 C37 C36 -9.0(5) . . . . ?
N3 N4 C72 C71 175.0(3) . . . . ?
N3 C24 C25 C14 -0.6(5) . . . . ?
N3 C24 C25 C26 -179.1(3) . . . . ?
N3 C24 C23 C22 176.2(4) . . . . ?
N5 N6 C61 C60 170.4(3) . . . . ?
N5 C37 C36 C35 171.0(4) . . . . ?
N1 N2 C50 C49 173.8(3) . . . . ?
N1 C11 C12 C1 3.5(5) . . . . ?
N1 C11 C12 C13 -175.1(3) . . . . ?
N1 C11 C10 C9 176.2(4) . . . . ?
C1 C12 C13 C4 0.0(5) . . . . ?
C1 C12 C13 C8 179.3(3) . . . . ?
C51 C60 C59 C54 -0.2(5) . . . . ?
C51 C60 C59 C58 -176.1(3) . . . . ?
C51 C60 C61 N6 7.2(5) . . . . ?
C51 C52 C53 C54 -1.0(6) . . . . ?
C50 N2 N1 Fe2 -104.4(3) . . . . ?
C50 N2 N1 C11 93.9(3) . . . . ?
C50 C49 C40 O2 0.0(5) . . . . ?
C50 C49 C40 C41 -179.4(3) . . . . ?
C50 C49 C48 C47 1.9(5) . . . . ?
C50 C49 C48 C43 -178.6(3) . . . . ?
C71 C62 C63 C64 0.0(5) . . . . ?
C71 C70 C65 C64 -1.3(5) . . . . ?
C71 C70 C65 C66 -178.9(3) . . . . ?
C71 C70 C69 C68 179.3(4) . . . . ?
C62 C71 C70 C65 2.0(5) . . . . ?
C62 C71 C70 C69 -177.5(3) . . . . ?
C62 C71 C72 N4 -1.6(5) . . . . ?
C62 C63 C64 C65 0.7(6) . . . . ?
C49 C40 C41 C42 -1.0(5) . . . . ?
C49 C48 C47 C46 -178.7(3) . . . . ?
C49 C48 C43 C44 178.5(3) . . . . ?
C49 C48 C43 C42 -2.9(5) . . . . ?
C11 C12 C13 C4 178.6(3) . . . . ?
C11 C12 C13 C8 -2.1(5) . . . . ?
C11 C10 C9 C8 -0.4(7) . . . . ?
C60 C51 C52 C53 3.4(5) . . . . ?
C60 C59 C54 C53 2.6(5) . . . . ?
C60 C59 C54 C55 -176.7(3) . . . . ?
C60 C59 C58 C57 175.1(4) . . . . ?
C24 C25 C26 C21 5.0(5) . . . . ?
C24 C25 C26 C17 -177.8(3) . . . . ?
C59 C60 C61 N6 -171.6(3) . . . . ?
C59 C54 C53 C52 -2.1(6) . . . . ?
C59 C54 C55 C56 1.4(6) . . . . ?
C59 C58 C57 C56 1.6(7) . . . . ?
C27 C38 C37 N5 4.2(5) . . . . ?
C27 C38 C37 C36 -175.5(4) . . . . ?
C27 C38 C39 C30 1.1(5) . . . . ?
C27 C38 C39 C34 -177.0(3) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C12 C1 C2 C3 4.0(5) . . . . ?
C12 C11 C10 C9 -4.3(6) . . . . ?
C12 C13 C4 C3 2.1(5) . . . . ?
C12 C13 C4 C5 -178.3(3) . . . . ?
C12 C13 C8 C7 -179.4(4) . . . . ?
C12 C13 C8 C9 -2.6(6) . . . . ?
C61 N6 N5 Fe1 -96.7(3) . . . . ?
C61 N6 N5 C37 97.9(3) . . . . ?
C61 C60 C59 C54 178.6(3) . . . . ?
C61 C60 C59 C58 2.7(5) . . . . ?
C38 C27 C28 C29 4.8(5) . . . . ?
C38 C37 C36 C35 -9.3(7) . . . . ?
C38 C39 C30 C29 3.7(5) . . . . ?
C38 C39 C30 C31 -178.8(3) . . . . ?
C38 C39 C34 C33 177.4(3) . . . . ?
C38 C39 C34 C35 -6.4(5) . . . . ?
C40 C49 C48 C47 -178.0(3) . . . . ?
C40 C49 C48 C43 1.5(5) . . . . ?
C40 C41 C42 C43 -0.5(6) . . . . ?
C70 C71 C62 O1 179.1(3) . . . . ?
C70 C71 C62 C63 -1.3(5) . . . . ?
C70 C71 C72 N4 -178.3(3) . . . . ?
C70 C65 C64 C63 -0.1(5) . . . . ?
C70 C65 C66 C67 -1.4(6) . . . . ?
C70 C69 C68 C67 0.4(7) . . . . ?
C13 C4 C5 C6 -1.5(6) . . . . ?
C13 C8 C7 C6 -3.0(7) . . . . ?
C13 C8 C9 C10 3.9(7) . . . . ?
C54 C59 C58 C57 -0.9(6) . . . . ?
C54 C55 C56 C57 -0.8(6) . . . . ?
C72 N4 N3 Fe2 -107.9(3) . . . . ?
C72 N4 N3 C24 86.2(4) . . . . ?
C72 C71 C62 O1 2.5(5) . . . . ?
C72 C71 C62 C63 -177.9(3) . . . . ?
C72 C71 C70 C65 178.7(3) . . . . ?
C72 C71 C70 C69 -0.8(5) . . . . ?
C14 C25 C26 C21 -173.6(3) . . . . ?
C14 C25 C26 C17 3.6(4) . . . . ?
C37 C38 C39 C30 178.3(3) . . . . ?
C37 C38 C39 C34 0.1(5) . . . . ?
C37 C36 C35 C34 3.1(8) . . . . ?
C21 C26 C17 C16 175.2(3) . . . . ?
C21 C26 C17 C18 -1.9(5) . . . . ?
C21 C20 C19 C18 0.8(6) . . . . ?
C21 C22 C23 C24 1.3(7) . . . . ?
C48 C49 C40 O2 179.9(3) . . . . ?
C48 C49 C40 C41 0.5(5) . . . . ?
C48 C47 C46 C45 -0.2(6) . . . . ?
C48 C43 C44 C45 0.6(6) . . . . ?
C48 C43 C42 C41 2.5(5) . . . . ?
C65 C70 C69 C68 -0.2(6) . . . . ?
C65 C66 C67 C68 1.7(7) . . . . ?
C39 C38 C37 N5 -172.8(3) . . . . ?
C39 C38 C37 C36 7.4(5) . . . . ?
C39 C30 C29 C28 -4.4(5) . . . . ?
C39 C30 C31 C32 2.1(5) . . . . ?
C39 C34 C33 C32 0.8(5) . . . . ?
C39 C34 C35 C36 4.7(7) . . . . ?
C3 C4 C5 C6 178.0(4) . . . . ?
C25 C24 C23 C22 0.5(6) . . . . ?
C25 C14 C15 C16 0.9(5) . . . . ?
C25 C26 C17 C16 -2.1(5) . . . . ?
C25 C26 C17 C18 -179.2(3) . . . . ?
C30 C39 C34 C33 -0.8(5) . . . . ?
C30 C39 C34 C35 175.5(3) . . . . ?
C30 C31 C32 C33 -2.0(6) . . . . ?
C26 C21 C20 C19 0.5(5) . . . . ?
C26 C21 C22 C23 0.1(6) . . . . ?
C26 C17 C16 C15 -0.2(5) . . . . ?
C26 C17 C18 C19 3.3(5) . . . . ?
C2 C1 C12 C11 178.5(3) . . . . ?
C2 C1 C12 C13 -2.9(5) . . . . ?
C2 C3 C4 C13 -1.1(5) . . . . ?
C2 C3 C4 C5 179.3(4) . . . . ?
C4 C13 C8 C7 -0.1(6) . . . . ?
C4 C13 C8 C9 176.7(4) . . . . ?
C4 C3 C2 C1 -1.9(5) . . . . ?
C4 C5 C6 C7 -1.5(7) . . . . ?
C64 C65 C66 C67 -179.0(4) . . . . ?
C28 C27 C38 C37 177.6(3) . . . . ?
C28 C27 C38 C39 -5.4(5) . . . . ?
C47 C48 C43 C44 -2.0(5) . . . . ?
C47 C48 C43 C42 176.6(3) . . . . ?
C47 C46 C45 C44 -1.4(6) . . . . ?
C43 C48 C47 C46 1.8(5) . . . . ?
C43 C44 C45 C46 1.2(6) . . . . ?
C17 C16 C15 C14 0.8(6) . . . . ?
C52 C51 C60 C59 -2.8(5) . . . . ?
C52 C51 C60 C61 178.4(3) . . . . ?
C29 C30 C31 C32 179.4(3) . . . . ?
C53 C54 C55 C56 -177.9(4) . . . . ?
C34 C39 C30 C29 -178.1(3) . . . . ?
C34 C39 C30 C31 -0.6(5) . . . . ?
C34 C33 C32 C31 0.6(6) . . . . ?
C16 C17 C18 C19 -173.7(4) . . . . ?
C44 C43 C42 C41 -179.0(4) . . . . ?
C42 C43 C44 C45 -178.0(4) . . . . ?
C20 C21 C26 C25 177.3(3) . . . . ?
C20 C21 C26 C17 0.0(4) . . . . ?
C20 C21 C22 C23 179.6(4) . . . . ?
C20 C19 C18 C17 -2.7(6) . . . . ?
C15 C14 C25 C24 178.4(3) . . . . ?
C15 C14 C25 C26 -3.0(5) . . . . ?
C8 C13 C4 C3 -177.2(3) . . . . ?
C8 C13 C4 C5 2.3(5) . . . . ?
C8 C7 C6 C5 3.8(7) . . . . ?
C33 C34 C35 C36 -179.1(4) . . . . ?
C55 C54 C53 C52 177.2(4) . . . . ?
C55 C56 C57 C58 -0.7(7) . . . . ?
C66 C65 C64 C63 177.5(4) . . . . ?
C66 C67 C68 C69 -1.2(7) . . . . ?
C18 C17 C16 C15 176.9(4) . . . . ?
C69 C70 C65 C64 178.3(3) . . . . ?
C69 C70 C65 C66 0.6(5) . . . . ?
C31 C30 C29 C28 178.2(3) . . . . ?
C58 C59 C54 C53 178.8(3) . . . . ?
C58 C59 C54 C55 -0.5(5) . . . . ?
C7 C8 C9 C10 -179.4(5) . . . . ?
C10 C11 C12 C1 -176.1(3) . . . . ?
C10 C11 C12 C13 5.4(5) . . . . ?
C9 C8 C7 C6 -179.6(5) . . . . ?
C22 C21 C26 C25 -3.2(5) . . . . ?
C22 C21 C26 C17 179.5(3) . . . . ?
C22 C21 C20 C19 -178.9(4) . . . . ?
C23 C24 C25 C14 175.1(3) . . . . ?
C23 C24 C25 C26 -3.4(4) . . . . ?
C35 C34 C33 C32 -175.2(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 0.783 -0.283 -0.666 589.7 127.7 ?

_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_hnmh-PLYH2
_database_code_depnum_ccdc_archive 'CCDC 2304747'
loop_
_audit_author_name
_audit_author_address
'Nisha Kamboj'
;IIT jodhpur
India
;
_audit_update_record             
;
2023-10-31 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-05-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        NK_293
_chemical_formula_moiety         '4(C24 H16 N2 O2)'
_chemical_formula_sum            'C96 H64 N8 O8'
_chemical_formula_weight         1457.55
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   4.6410(8)
_cell_length_b                   13.252(3)
_cell_length_c                   27.377(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1683.8(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5089
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5296
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1690 before and 0.0812 after correction.
The Ratio of minimum to maximum transmission is 0.7102.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            23273
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.398
_diffrn_reflns_theta_min         2.139
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3184
_reflns_number_total             4229
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 
;
 Flack x determined using 1000 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.8(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.140
_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)+(0.0862P)²+0.4489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1897
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 N003(H003), C008(H008), C009(H009), C00A(H00A), C00D(H00D), C00E(H00E),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S)
1.b Idealised tetrahedral OH refined as rotating group:
 O001(H001)
;
_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
O001 O 0.9225(7) 0.2150(2) 0.36862(10) 0.0324(7) Uani 1 1 d . . . . .
H001 H 0.837023 0.263723 0.380013 0.049 Uiso 1 1 calc R U . . .
O002 O 0.1185(6) 0.6041(2) 0.35225(11) 0.0320(7) Uani 1 1 d . . . . .
N003 N 0.4369(7) 0.4523(3) 0.37385(12) 0.0252(7) Uani 1 1 d . . . . .
H003 H 0.394419 0.500516 0.354095 0.030 Uiso 1 1 calc R U . . .
N004 N 0.6440(7) 0.3837(3) 0.36098(12) 0.0259(7) Uani 1 1 d . . . . .
C005 C 0.0147(8) 0.4347(3) 0.50824(14) 0.0262(8) Uani 1 1 d . . . . .
C006 C -0.0515(8) 0.5137(3) 0.47467(14) 0.0238(8) Uani 1 1 d . . . . .
C007 C 1.3514(8) 0.2843(3) 0.23972(15) 0.0278(9) Uani 1 1 d . . . . .
C008 C -0.1283(9) 0.4297(3) 0.55331(15) 0.0303(9) Uani 1 1 d . . . . .
H008 H -0.083134 0.378525 0.575240 0.036 Uiso 1 1 calc R U . . .
C009 C 1.2620(9) 0.4640(3) 0.18940(15) 0.0321(9) Uani 1 1 d . . . . .
H009 H 1.231820 0.523952 0.172464 0.039 Uiso 1 1 calc R U . . .
C00A C 1.5006(9) 0.3046(3) 0.19602(15) 0.0322(10) Uani 1 1 d . . . . .
H00A H 1.631148 0.257592 0.183936 0.039 Uiso 1 1 calc R U . . .
C00B C -0.2629(8) 0.5857(3) 0.48839(15) 0.0272(9) Uani 1 1 d . . . . .
C00C C 0.2994(8) 0.4455(3) 0.41671(14) 0.0245(8) Uani 1 1 d . . . . .
C00D C 1.4559(9) 0.3927(3) 0.17116(16) 0.0340(10) Uani 1 1 d . . . . .
H00D H 1.554174 0.405080 0.142172 0.041 Uiso 1 1 calc R U . . .
C00E C 1.1161(8) 0.4464(3) 0.23203(15) 0.0292(9) Uani 1 1 d . . . . .
H00E H 0.991847 0.495576 0.244035 0.035 Uiso 1 1 calc R U . . .
C00F C 0.0869(8) 0.5191(3) 0.42832(14) 0.0231(8) Uani 1 1 d . . . . .
C00G C 1.1501(8) 0.3552(3) 0.25821(14) 0.0261(8) Uani 1 1 d . . . . .
C00H C 1.0540(9) 0.2420(3) 0.32661(15) 0.0273(9) Uani 1 1 d . . . . .
C00I C 0.2292(9) 0.3637(3) 0.49482(15) 0.0298(9) Uani 1 1 d . . . . .
H00I H 0.277885 0.312557 0.516549 0.036 Uiso 1 1 calc R U . . .
C00J C 1.2569(9) 0.1731(3) 0.30817(15) 0.0295(9) Uani 1 1 d . . . . .
H00J H 1.294169 0.113574 0.325030 0.035 Uiso 1 1 calc R U . . .
C00K C 0.7760(8) 0.4005(3) 0.32023(14) 0.0256(8) Uani 1 1 d . . . . .
H00K H 0.729158 0.457517 0.302052 0.031 Uiso 1 1 calc R U . . .
C00L C -0.3357(9) 0.5003(3) 0.56543(15) 0.0325(10) Uani 1 1 d . . . . .
H00L H -0.433486 0.495532 0.594991 0.039 Uiso 1 1 calc R U . . .
C00M C 0.9947(8) 0.3325(3) 0.30246(14) 0.0252(8) Uani 1 1 d . . . . .
C00N C -0.3970(9) 0.5780(3) 0.53345(15) 0.0305(9) Uani 1 1 d . . . . .
H00N H -0.532027 0.626423 0.542405 0.037 Uiso 1 1 calc R U . . .
C00O C 0.0110(8) 0.5986(3) 0.39469(14) 0.0258(8) Uani 1 1 d . . . . .
C00P C 1.3991(9) 0.1930(3) 0.26573(15) 0.0307(9) Uani 1 1 d . . . . .
H00P H 1.529600 0.145999 0.253573 0.037 Uiso 1 1 calc R U . . .
C00Q C -0.3293(9) 0.6645(3) 0.45415(16) 0.0312(9) Uani 1 1 d . . . . .
H00Q H -0.464225 0.713151 0.462836 0.037 Uiso 1 1 calc R U . . .
C00R C 0.3648(9) 0.3687(3) 0.45112(15) 0.0276(9) Uani 1 1 d . . . . .
H00R H 0.503999 0.320790 0.443463 0.033 Uiso 1 1 calc R U . . .
C00S C -0.2037(9) 0.6703(3) 0.40999(16) 0.0315(9) Uani 1 1 d . . . . .
H00S H -0.256656 0.722003 0.388824 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
O001 H001 0.8200 . ?
O001 C00H 1.350(5) . ?
O002 C00O 1.267(5) . ?
N003 H003 0.8600 . ?
N003 N004 1.369(4) . ?
N003 C00C 1.339(5) . ?
N004 C00K 1.292(5) . ?
C005 C006 1.426(5) . ?
C005 C008 1.402(5) . ?
C005 C00I 1.418(6) . ?
C006 C00B 1.420(5) . ?
C006 C00F 1.424(5) . ?
C007 C00A 1.409(6) . ?
C007 C00G 1.419(5) . ?
C007 C00P 1.421(6) . ?
C008 H008 0.9300 . ?
C008 C00L 1.383(6) . ?
C009 H009 0.9300 . ?
C009 C00D 1.398(6) . ?
C009 C00E 1.369(6) . ?
C00A H00A 0.9300 . ?
C00A C00D 1.367(6) . ?
C00B C00N 1.386(6) . ?
C00B C00Q 1.436(6) . ?
C00C C00F 1.423(5) . ?
C00C C00R 1.419(5) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00G 1.414(6) . ?
C00F C00O 1.442(5) . ?
C00G C00M 1.442(5) . ?
C00H C00J 1.406(6) . ?
C00H C00M 1.397(6) . ?
C00I H00I 0.9300 . ?
C00I C00R 1.353(5) . ?
C00J H00J 0.9300 . ?
C00J C00P 1.362(6) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.442(5) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.381(6) . ?
C00N H00N 0.9300 . ?
C00O C00S 1.440(6) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.345(6) . ?
C00R H00R 0.9300 . ?
C00S H00S 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
C00H O001 H001 109.5 . . ?
N004 N003 H003 119.5 . . ?
C00C N003 H003 119.5 . . ?
C00C N003 N004 121.0(3) . . ?
C00K N004 N003 116.1(3) . . ?
C008 C005 C006 120.0(4) . . ?
C008 C005 C00I 122.0(4) . . ?
C00I C005 C006 118.1(4) . . ?
C00B C006 C005 118.1(4) . . ?
C00B C006 C00F 120.9(3) . . ?
C00F C006 C005 121.0(3) . . ?
C00A C007 C00G 120.0(4) . . ?
C00A C007 C00P 120.8(4) . . ?
C00G C007 C00P 119.2(4) . . ?
C005 C008 H008 119.7 . . ?
C00L C008 C005 120.6(4) . . ?
C00L C008 H008 119.7 . . ?
C00D C009 H009 119.8 . . ?
C00E C009 H009 119.8 . . ?
C00E C009 C00D 120.5(4) . . ?
C007 C00A H00A 119.6 . . ?
C00D C00A C007 120.8(4) . . ?
C00D C00A H00A 119.6 . . ?
C006 C00B C00Q 117.7(4) . . ?
C00N C00B C006 119.8(4) . . ?
C00N C00B C00Q 122.6(4) . . ?
N003 C00C C00F 118.7(3) . . ?
N003 C00C C00R 121.9(3) . . ?
C00R C00C C00F 119.4(4) . . ?
C009 C00D H00D 120.1 . . ?
C00A C00D C009 119.8(4) . . ?
C00A C00D H00D 120.1 . . ?
C009 C00E H00E 119.2 . . ?
C009 C00E C00G 121.5(4) . . ?
C00G C00E H00E 119.2 . . ?
C006 C00F C00O 119.7(3) . . ?
C00C C00F C006 118.5(3) . . ?
C00C C00F C00O 121.8(4) . . ?
C007 C00G C00M 119.4(4) . . ?
C00E C00G C007 117.3(4) . . ?
C00E C00G C00M 123.3(4) . . ?
O001 C00H C00J 115.9(4) . . ?
O001 C00H C00M 122.8(4) . . ?
C00M C00H C00J 121.3(4) . . ?
C005 C00I H00I 119.2 . . ?
C00R C00I C005 121.5(4) . . ?
C00R C00I H00I 119.2 . . ?
C00H C00J H00J 119.8 . . ?
C00P C00J C00H 120.4(4) . . ?
C00P C00J H00J 119.8 . . ?
N004 C00K H00K 119.4 . . ?
N004 C00K C00M 121.1(4) . . ?
C00M C00K H00K 119.4 . . ?
C008 C00L H00L 120.1 . . ?
C00N C00L C008 119.7(4) . . ?
C00N C00L H00L 120.1 . . ?
C00G C00M C00K 120.3(4) . . ?
C00H C00M C00G 118.6(4) . . ?
C00H C00M C00K 121.0(4) . . ?
C00B C00N H00N 119.1 . . ?
C00L C00N C00B 121.8(4) . . ?
C00L C00N H00N 119.1 . . ?
O002 C00O C00F 122.2(4) . . ?
O002 C00O C00S 120.0(4) . . ?
C00S C00O C00F 117.7(4) . . ?
C007 C00P H00P 119.5 . . ?
C00J C00P C007 121.1(4) . . ?
C00J C00P H00P 119.5 . . ?
C00B C00Q H00Q 118.8 . . ?
C00S C00Q C00B 122.4(4) . . ?
C00S C00Q H00Q 118.8 . . ?
C00C C00R H00R 119.3 . . ?
C00I C00R C00C 121.5(4) . . ?
C00I C00R H00R 119.3 . . ?
C00O C00S H00S 119.2 . . ?
C00Q C00S C00O 121.6(4) . . ?
C00Q C00S H00S 119.2 . . ?

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
O001 C00H C00J C00P 179.3(4) . . . . ?
O001 C00H C00M C00G 179.0(3) . . . . ?
O001 C00H C00M C00K -3.1(6) . . . . ?
O002 C00O C00S C00Q 177.6(4) . . . . ?
N003 N004 C00K C00M -178.9(3) . . . . ?
N003 C00C C00F C006 -177.8(3) . . . . ?
N003 C00C C00F C00O 1.8(5) . . . . ?
N003 C00C C00R C00I 178.5(4) . . . . ?
N004 N003 C00C C00F 179.7(3) . . . . ?
N004 N003 C00C C00R 1.3(5) . . . . ?
N004 C00K C00M C00G -176.8(4) . . . . ?
N004 C00K C00M C00H 5.4(6) . . . . ?
C005 C006 C00B C00N 0.3(5) . . . . ?
C005 C006 C00B C00Q -179.5(3) . . . . ?
C005 C006 C00F C00C -1.8(5) . . . . ?
C005 C006 C00F C00O 178.6(3) . . . . ?
C005 C008 C00L C00N -1.8(6) . . . . ?
C005 C00I C00R C00C 0.2(6) . . . . ?
C006 C005 C008 C00L 0.7(6) . . . . ?
C006 C005 C00I C00R -1.3(6) . . . . ?
C006 C00B C00N C00L -1.4(6) . . . . ?
C006 C00B C00Q C00S 1.4(6) . . . . ?
C006 C00F C00O O002 -176.8(3) . . . . ?
C006 C00F C00O C00S 0.4(5) . . . . ?
C007 C00A C00D C009 0.6(6) . . . . ?
C007 C00G C00M C00H 1.9(5) . . . . ?
C007 C00G C00M C00K -176.0(3) . . . . ?
C008 C005 C006 C00B 0.1(5) . . . . ?
C008 C005 C006 C00F -178.8(3) . . . . ?
C008 C005 C00I C00R 179.6(4) . . . . ?
C008 C00L C00N C00B 2.2(6) . . . . ?
C009 C00E C00G C007 2.7(6) . . . . ?
C009 C00E C00G C00M -178.2(4) . . . . ?
C00A C007 C00G C00E -2.1(5) . . . . ?
C00A C007 C00G C00M 178.8(4) . . . . ?
C00A C007 C00P C00J 179.6(4) . . . . ?
C00B C006 C00F C00C 179.3(3) . . . . ?
C00B C006 C00F C00O -0.3(5) . . . . ?
C00B C00Q C00S C00O -1.3(6) . . . . ?
C00C N003 N004 C00K -175.9(3) . . . . ?
C00C C00F C00O O002 3.6(6) . . . . ?
C00C C00F C00O C00S -179.1(3) . . . . ?
C00D C009 C00E C00G -1.7(6) . . . . ?
C00E C009 C00D C00A 0.0(6) . . . . ?
C00E C00G C00M C00H -177.2(4) . . . . ?
C00E C00G C00M C00K 4.9(6) . . . . ?
C00F C006 C00B C00N 179.2(4) . . . . ?
C00F C006 C00B C00Q -0.6(5) . . . . ?
C00F C00C C00R C00I 0.1(6) . . . . ?
C00F C00O C00S C00Q 0.3(6) . . . . ?
C00G C007 C00A C00D 0.5(6) . . . . ?
C00G C007 C00P C00J -0.6(6) . . . . ?
C00H C00J C00P C007 1.4(6) . . . . ?
C00I C005 C006 C00B -179.0(3) . . . . ?
C00I C005 C006 C00F 2.1(5) . . . . ?
C00I C005 C008 C00L 179.7(4) . . . . ?
C00J C00H C00M C00G -1.1(6) . . . . ?
C00J C00H C00M C00K 176.8(4) . . . . ?
C00M C00H C00J C00P -0.6(6) . . . . ?
C00N C00B C00Q C00S -178.4(4) . . . . ?
C00P C007 C00A C00D -179.6(4) . . . . ?
C00P C007 C00G C00E 178.0(4) . . . . ?
C00P C007 C00G C00M -1.1(5) . . . . ?
C00Q C00B C00N C00L 178.4(4) . . . . ?
C00R C00C C00F C006 0.7(5) . . . . ?
C00R C00C C00F C00O -179.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
