# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_sp180423akzoxfe2_0ma
_database_code_depnum_ccdc_archive 'CCDC 2290392'
loop_
_audit_author_name
_audit_author_address
'Sayantan Paria'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2023-08-23 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_audit_creation_date             2023-08-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'4(C24 H24 Fe N7 O2), 4(C4 H10 O), 4(C24 H20 B)'
_chemical_formula_sum            'C208 H216 B4 Fe4 N28 O12'
_chemical_formula_weight         3566.72
_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'
B B 0.0013 0.0007 '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      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-y, x, -z'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'

_cell_length_a                   26.5624(9)
_cell_length_b                   26.5624(9)
_cell_length_c                   14.7302(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10393.1(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Solid
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            255937
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_min         2.684
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_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         0.927
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                12297
_reflns_number_total             12838
_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       ?
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 5634 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         12838
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.039
_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)+(0.0454P)²+2.0383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0773
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.041) H35(0.038) H34(0.037) H33(0.03) H43(0.031) H42(0.041)
 H41(0.043) H47(0.035) H48(0.035) H49(0.03) H45(0.029) H46(0.033) H36(0.034)
 H37(0.031) H26(0.027) H27(0.032) H28(0.036) H29(0.035) H30(0.029) H39(0.03)
 H40(0.039) H53A(0.107) H53B(0.107) H53C(0.107) H52A(0.082) H52B(0.082)
 H51A(0.091) H51B(0.091) H50A(0.122) H50B(0.122) H50C(0.122) H10(0.032)
 H9(0.032) H8(0.028) H20A(0.042) H20B(0.042) H20C(0.042) H17(0.028) H16(0.029)
 H15(0.027) H6(0.039) H5(0.051) H4(0.055) H3(0.047) H2A(0.037) H13A(0.048)
 H13B(0.048) H13C(0.048) H22A(0.046) H22B(0.046) H22C(0.046) H24A(0.047)
 H24B(0.047) H24C(0.047)
 Fixed X: H35(0.236091) H34(0.294638) H33(0.302734) H43(0.155589) H42(0.08448)
 H41(0.090418) H47(0.296214) H48(0.250016) H49(0.236433) H45(0.312937)
 H46(0.327042) H36(0.186206) H37(0.193722) H26(0.258988) H27(0.322297)
 H28(0.406834) H29(0.426571) H30(0.363336) H39(0.240836) H40(0.169133)
 H53A(0.219994) H53B(0.197057) H53C(0.241329) H52A(0.185862) H52B(0.14156)
 H51A(0.092931) H51B(0.136039) H50A(0.145635) H50B(0.106337) H50C(0.087382)
 H10(0.19474) H9(0.156847) H8(0.176727) H20A(0.436934) H20B(0.420574)
 H20C(0.397231) H17(0.360602) H16(0.302827) H15(0.245431) H6(0.140547)
 H5(0.081318) H4(0.103648) H3(0.185557) H2A(0.245119) H13A(0.292792)
 H13B(0.259129) H13C(0.232954) H22A(0.406495) H22B(0.449612) H22C(0.423285)
 H24A(0.165766) H24B(0.20548) H24C(0.166678)
 Fixed Y: H35(0.686727) H34(0.711295) H33(0.666138) H43(0.602851)
 H42(0.562072) H41(0.480969) H47(0.685726) H48(0.721831) H49(0.677762)
 H45(0.559389) H46(0.603259) H36(0.615259) H37(0.570972) H26(0.487713)
 H27(0.434383) H28(0.454291) H29(0.529308) H30(0.581958) H39(0.484367)
 H40(0.442479) H53A(0.346473) H53B(0.348342) H53C(0.3861) H52A(0.425063)
 H52B(0.388869) H51A(0.458992) H51B(0.495563) H50A(0.5327) H50B(0.493789)
 H50C(0.535614) H10(0.420239) H9(0.34851) H8(0.325298) H20A(0.519307)
 H20B(0.490708) H20C(0.544726) H17(0.44692) H16(0.385235) H15(0.350937)
 H6(0.385889) H5(0.324784) H4(0.240615) H3(0.215568) H2A(0.275483)
 H13A(0.491101) H13B(0.53606) H13C(0.484994) H22A(0.316081) H22B(0.356756)
 H22C(0.354403) H24A(0.583564) H24B(0.595825) H24C(0.550203)
 Fixed Z: H35(0.93018) H34(0.820575) H33(0.686117) H43(0.617271) H42(0.563538)
 H41(0.50149) H47(0.312315) H48(0.430465) H49(0.564881) H45(0.46311)
 H46(0.328852) H36(0.904344) H37(0.768804) H26(0.711495) H27(0.761133)
 H28(0.735956) H29(0.658727) H30(0.607199) H39(0.542252) H40(0.491207) H53A(-
 0.26658) H53B(-0.166175) H53C(-0.194352) H52A(-0.299798) H52B(-0.265241) H51A(-
 0.216563) H51B(-0.254662) H50A(-0.110395) H50B(-0.067286) H50C(-0.137618) H10(-
 0.027206) H9(0.038033) H8(0.186641) H20A(0.368107) H20B(0.459065)
 H20C(0.435757) H17(0.529205) H16(0.57772) H15(0.47623) H6(0.361807)
 H5(0.407983) H4(0.412616) H3(0.377439) H2A(0.331316) H13A(-0.079377) H13B(-
 0.040063) H13C(-0.073163) H22A(0.138338) H22B(0.157792) H22C(0.060163)
 H24A(0.298196) H24B(0.376845) H24C(0.388648)
;
_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 0.30116(2) 0.46190(2) 0.22392(2) 0.01803(7) Uani 1 1 d . . . . .
O2 O 0.37951(5) 0.53544(5) 0.23230(11) 0.0272(3) Uani 1 1 d D . . . .
H2 H 0.3648(8) 0.5393(8) 0.1672(15) 0.041 Uiso 1 1 calc DR U . . .
O1 O 0.33094(6) 0.53280(5) 0.08761(10) 0.0265(3) Uani 1 1 d . . . . .
O3 O 0.16158(9) 0.44071(9) -0.17648(15) 0.0579(6) Uani 1 1 d . . . . .
N1 N 0.23284(6) 0.37271(6) 0.30424(11) 0.0208(3) Uani 1 1 d . . . . .
N4 N 0.30029(6) 0.42869(6) 0.33897(11) 0.0190(3) Uani 1 1 d . . . . .
N6 N 0.35034(6) 0.41417(6) 0.17938(11) 0.0213(3) Uani 1 1 d . . . . .
N7 N 0.25217(6) 0.50856(6) 0.27123(12) 0.0207(3) Uani 1 1 d . . . . .
N3 N 0.30022(6) 0.49475(6) 0.10903(12) 0.0225(3) Uani 1 1 d . . . . .
N5 N 0.35416(6) 0.49936(6) 0.27691(13) 0.0210(3) Uani 1 1 d . . . . .
N2 N 0.24869(6) 0.42264(6) 0.17189(11) 0.0196(3) Uani 1 1 d . . . . .
C35 C 0.23944(10) 0.66814(8) 0.87541(15) 0.0314(5) Uani 1 1 d . . . . .
H35 H 0.236091 0.686727 0.930180 0.038 Uiso 1 1 calc R U . . .
C34 C 0.27393(9) 0.68269(8) 0.81032(16) 0.0306(5) Uani 1 1 d . . . . .
H34 H 0.294638 0.711295 0.820575 0.037 Uiso 1 1 calc R U . . .
C33 C 0.27852(8) 0.65562(7) 0.72962(15) 0.0254(4) Uani 1 1 d . . . . .
H33 H 0.302734 0.666138 0.686117 0.030 Uiso 1 1 calc R U . . .
C32 C 0.24865(7) 0.61341(7) 0.71043(13) 0.0206(4) Uani 1 1 d . . . . .
C38 C 0.20711(7) 0.54835(7) 0.58784(13) 0.0207(4) Uani 1 1 d . . . . .
C43 C 0.15902(8) 0.57018(8) 0.59179(14) 0.0257(4) Uani 1 1 d . . . . .
H43 H 0.155589 0.602851 0.617271 0.031 Uiso 1 1 calc R U . . .
C42 C 0.11628(9) 0.54584(10) 0.55987(17) 0.0341(5) Uani 1 1 d . . . . .
H42 H 0.084480 0.562072 0.563538 0.041 Uiso 1 1 calc R U . . .
C41 C 0.11971(9) 0.49784(10) 0.52255(17) 0.0362(5) Uani 1 1 d . . . . .
H41 H 0.090418 0.480969 0.501490 0.043 Uiso 1 1 calc R U . . .
C47 C 0.29023(8) 0.66740(8) 0.36663(15) 0.0295(5) Uani 1 1 d . . . . .
H47 H 0.296214 0.685726 0.312315 0.035 Uiso 1 1 calc R U . . .
C48 C 0.26312(8) 0.68874(8) 0.43689(16) 0.0289(5) Uani 1 1 d . . . . .
H48 H 0.250016 0.721831 0.430465 0.035 Uiso 1 1 calc R U . . .
C49 C 0.25481(8) 0.66205(7) 0.51735(15) 0.0248(4) Uani 1 1 d . . . . .
H49 H 0.236433 0.677762 0.564881 0.030 Uiso 1 1 calc R U . . .
C44 C 0.27263(7) 0.61296(7) 0.53026(13) 0.0197(4) Uani 1 1 d . . . . .
C45 C 0.29987(8) 0.59253(8) 0.45728(14) 0.0242(4) Uani 1 1 d . . . . .
H45 H 0.312937 0.559389 0.463110 0.029 Uiso 1 1 calc R U . . .
C46 C 0.30862(8) 0.61866(8) 0.37666(15) 0.0278(4) Uani 1 1 d . . . . .
H46 H 0.327042 0.603259 0.328852 0.033 Uiso 1 1 calc R U . . .
C36 C 0.20972(9) 0.62602(8) 0.85979(15) 0.0285(4) Uani 1 1 d . . . . .
H36 H 0.186206 0.615259 0.904344 0.034 Uiso 1 1 calc R U . . .
C37 C 0.21450(8) 0.59958(7) 0.77847(15) 0.0254(4) Uani 1 1 d . . . . .
H37 H 0.193722 0.570972 0.768804 0.031 Uiso 1 1 calc R U . . .
C31 C 0.30320(7) 0.54053(7) 0.64965(13) 0.0194(4) Uani 1 1 d . . . . .
C26 C 0.29302(8) 0.49619(7) 0.69889(13) 0.0222(4) Uani 1 1 d . . . . .
H26 H 0.258988 0.487713 0.711495 0.027 Uiso 1 1 calc R U . . .
C27 C 0.33090(8) 0.46440(7) 0.72970(15) 0.0263(4) Uani 1 1 d . . . . .
H27 H 0.322297 0.434383 0.761133 0.032 Uiso 1 1 calc R U . . .
C28 C 0.38088(8) 0.47601(8) 0.71509(16) 0.0297(4) Uani 1 1 d . . . . .
H28 H 0.406834 0.454291 0.735956 0.036 Uiso 1 1 calc R U . . .
C29 C 0.39238(8) 0.52045(9) 0.66890(16) 0.0289(4) Uani 1 1 d . . . . .
H29 H 0.426571 0.529308 0.658727 0.035 Uiso 1 1 calc R U . . .
C30 C 0.35439(8) 0.55176(8) 0.63775(14) 0.0239(4) Uani 1 1 d . . . . .
H30 H 0.363336 0.581958 0.607199 0.029 Uiso 1 1 calc R U . . .
C39 C 0.20905(8) 0.50043(8) 0.54810(15) 0.0252(4) Uani 1 1 d . . . . .
H39 H 0.240836 0.484367 0.542252 0.030 Uiso 1 1 calc R U . . .
C40 C 0.16614(9) 0.47521(8) 0.51663(16) 0.0323(5) Uani 1 1 d . . . . .
H40 H 0.169133 0.442479 0.491207 0.039 Uiso 1 1 calc R U . . .
C53 C 0.21112(14) 0.36855(17) -0.2157(3) 0.0713(11) Uani 1 1 d . . . . .
H53A H 0.219994 0.346473 -0.266580 0.107 Uiso 1 1 calc R U . . .
H53B H 0.197057 0.348342 -0.166175 0.107 Uiso 1 1 calc R U . . .
H53C H 0.241329 0.386100 -0.194352 0.107 Uiso 1 1 calc R U . . .
C52 C 0.17272(16) 0.40650(15) -0.2466(2) 0.0686(11) Uani 1 1 d . . . . .
H52A H 0.185862 0.425063 -0.299798 0.082 Uiso 1 1 calc R U . . .
H52B H 0.141560 0.388869 -0.265241 0.082 Uiso 1 1 calc R U . . .
C51 C 0.12465(17) 0.47648(15) -0.2007(3) 0.0755(12) Uani 1 1 d . . . . .
H51A H 0.092931 0.458992 -0.216563 0.091 Uiso 1 1 calc R U . . .
H51B H 0.136039 0.495563 -0.254662 0.091 Uiso 1 1 calc R U . . .
C50 C 0.11514(17) 0.51293(15) -0.1219(3) 0.0810(13) Uani 1 1 d . . . . .
H50A H 0.145635 0.532700 -0.110395 0.122 Uiso 1 1 calc R U . . .
H50B H 0.106337 0.493789 -0.067286 0.122 Uiso 1 1 calc R U . . .
H50C H 0.087382 0.535614 -0.137618 0.122 Uiso 1 1 calc R U . . .
C11 C 0.23821(8) 0.43570(7) 0.08364(14) 0.0226(4) Uani 1 1 d . . . . .
C10 C 0.20307(8) 0.40983(8) 0.03264(15) 0.0269(4) Uani 1 1 d . . . . .
H10 H 0.194740 0.420239 -0.027206 0.032 Uiso 1 1 calc R U . . .
C9 C 0.18023(8) 0.36791(8) 0.07205(15) 0.0270(4) Uani 1 1 d . . . . .
H9 H 0.156847 0.348510 0.038033 0.032 Uiso 1 1 calc R U . . .
C8 C 0.19149(8) 0.35446(7) 0.16045(14) 0.0233(4) Uani 1 1 d . . . . .
H8 H 0.176727 0.325298 0.186641 0.028 Uiso 1 1 calc R U . . .
C7 C 0.22502(7) 0.38432(7) 0.21136(13) 0.0199(4) Uani 1 1 d . . . . .
C14 C 0.26797(7) 0.39324(7) 0.36598(13) 0.0196(4) Uani 1 1 d . . . . .
C18 C 0.33477(7) 0.44851(7) 0.39890(14) 0.0202(4) Uani 1 1 d . . . . .
C19 C 0.36682(7) 0.48792(7) 0.35988(14) 0.0222(4) Uani 1 1 d . . . . .
C20 C 0.40903(8) 0.51281(8) 0.41003(16) 0.0281(4) Uani 1 1 d . . . . .
H20A H 0.436934 0.519307 0.368107 0.042 Uiso 1 1 calc R U . . .
H20B H 0.420574 0.490708 0.459065 0.042 Uiso 1 1 calc R U . . .
H20C H 0.397231 0.544726 0.435757 0.042 Uiso 1 1 calc R U . . .
C17 C 0.33673(8) 0.43305(7) 0.48820(14) 0.0231(4) Uani 1 1 d . . . . .
H17 H 0.360602 0.446920 0.529205 0.028 Uiso 1 1 calc R U . . .
C16 C 0.30250(8) 0.39634(7) 0.51642(14) 0.0239(4) Uani 1 1 d . . . . .
H16 H 0.302827 0.385235 0.577720 0.029 Uiso 1 1 calc R U . . .
C15 C 0.26842(8) 0.37612(7) 0.45677(14) 0.0228(4) Uani 1 1 d . . . . .
H15 H 0.245431 0.350937 0.476230 0.027 Uiso 1 1 calc R U . . .
C1 C 0.19767(8) 0.33598(8) 0.34073(14) 0.0260(4) Uani 1 1 d . . . . .
C6 C 0.14961(9) 0.35132(10) 0.36423(15) 0.0329(5) Uani 1 1 d . . . . .
H6 H 0.140547 0.385889 0.361807 0.039 Uiso 1 1 calc R U . . .
C5 C 0.11448(10) 0.31489(12) 0.39173(17) 0.0427(6) Uani 1 1 d . . . . .
H5 H 0.081318 0.324784 0.407983 0.051 Uiso 1 1 calc R U . . .
C4 C 0.12786(11) 0.26510(11) 0.39521(17) 0.0456(7) Uani 1 1 d . . . . .
H4 H 0.103648 0.240615 0.412616 0.055 Uiso 1 1 calc R U . . .
C3 C 0.17646(11) 0.25009(10) 0.37353(16) 0.0393(6) Uani 1 1 d . . . . .
H3 H 0.185557 0.215568 0.377439 0.047 Uiso 1 1 calc R U . . .
C2 C 0.21179(9) 0.28550(8) 0.34615(15) 0.0305(5) Uani 1 1 d . . . . .
H2A H 0.245119 0.275483 0.331316 0.037 Uiso 1 1 calc R U . . .
C12 C 0.26790(8) 0.47814(8) 0.04963(14) 0.0230(4) Uani 1 1 d . . . . .
C13 C 0.26275(10) 0.49940(9) -0.04377(16) 0.0321(5) Uani 1 1 d . . . . .
H13A H 0.292792 0.491101 -0.079377 0.048 Uiso 1 1 calc R U . . .
H13B H 0.259129 0.536060 -0.040063 0.048 Uiso 1 1 calc R U . . .
H13C H 0.232954 0.484994 -0.073163 0.048 Uiso 1 1 calc R U . . .
C21 C 0.37989(8) 0.38629(8) 0.15617(14) 0.0236(4) Uani 1 1 d . . . . .
C22 C 0.41795(9) 0.35043(9) 0.12560(16) 0.0309(5) Uani 1 1 d . . . . .
H22A H 0.406495 0.316081 0.138338 0.046 Uiso 1 1 calc R U . . .
H22B H 0.449612 0.356756 0.157792 0.046 Uiso 1 1 calc R U . . .
H22C H 0.423285 0.354403 0.060163 0.046 Uiso 1 1 calc R U . . .
C23 C 0.22352(8) 0.53484(7) 0.30311(14) 0.0234(4) Uani 1 1 d . . . . .
C24 C 0.18741(9) 0.56889(9) 0.34514(16) 0.0313(5) Uani 1 1 d . . . . .
H24A H 0.165766 0.583564 0.298196 0.047 Uiso 1 1 calc R U . . .
H24B H 0.205480 0.595825 0.376845 0.047 Uiso 1 1 calc R U . . .
H24C H 0.166678 0.550203 0.388648 0.047 Uiso 1 1 calc R U . . .
B1 B 0.25802(8) 0.57918(8) 0.61949(15) 0.0187(4) 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 N4 1.9107(17) . ?
Fe1 N6 1.9350(17) . ?
Fe1 N7 1.9275(16) . ?
Fe1 N3 1.9041(18) . ?
Fe1 N5 1.8924(16) . ?
Fe1 N2 1.9019(16) . ?
O2 H2 1.04(2) . ?
O2 H2 1.04(2) . ?
O2 N5 1.343(2) . ?
O1 N3 1.337(2) . ?
O3 C52 1.407(5) . ?
O3 C51 1.412(5) . ?
N1 C7 1.418(3) . ?
N1 C14 1.413(2) . ?
N1 C1 1.454(3) . ?
N4 C14 1.335(2) . ?
N4 C18 1.377(2) . ?
N6 C21 1.132(3) . ?
N7 C23 1.134(3) . ?
N3 C12 1.303(3) . ?
N5 C19 1.304(3) . ?
N2 C11 1.374(3) . ?
N2 C7 1.330(2) . ?
C35 H35 0.9500 . ?
C35 C34 1.381(3) . ?
C35 C36 1.389(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.395(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.402(3) . ?
C32 C37 1.401(3) . ?
C32 B1 1.638(3) . ?
C38 C43 1.404(3) . ?
C38 C39 1.402(3) . ?
C38 B1 1.648(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.388(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.391(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.375(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(4) . ?
C47 C46 1.392(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.399(3) . ?
C49 H49 0.9500 . ?
C49 C44 1.400(3) . ?
C44 C45 1.405(3) . ?
C44 B1 1.638(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.395(3) . ?
C46 H46 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.394(3) . ?
C37 H37 0.9500 . ?
C31 C26 1.409(3) . ?
C31 C30 1.403(3) . ?
C31 B1 1.641(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(3) . ?
C30 H30 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.401(3) . ?
C40 H40 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C52 1.504(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.533(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C11 C10 1.381(3) . ?
C11 C12 1.464(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.395(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.383(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.409(3) . ?
C14 C15 1.413(3) . ?
C18 C19 1.466(3) . ?
C18 C17 1.379(3) . ?
C19 C20 1.497(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.397(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.371(3) . ?
C15 H15 0.9500 . ?
C1 C6 1.384(3) . ?
C1 C2 1.395(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.404(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.370(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.388(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.388(3) . ?
C2 H2A 0.9500 . ?
C12 C13 1.493(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 C22 1.460(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.457(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
N4 Fe1 N6 90.37(7) . . ?
N4 Fe1 N7 88.17(7) . . ?
N7 Fe1 N6 178.53(8) . . ?
N3 Fe1 N4 178.54(7) . . ?
N3 Fe1 N6 90.44(7) . . ?
N3 Fe1 N7 91.02(7) . . ?
N5 Fe1 N4 83.45(7) . . ?
N5 Fe1 N6 88.98(7) . . ?
N5 Fe1 N7 90.86(7) . . ?
N5 Fe1 N3 97.78(7) . . ?
N5 Fe1 N2 178.46(7) . . ?
N2 Fe1 N4 95.47(7) . . ?
N2 Fe1 N6 89.93(7) . . ?
N2 Fe1 N7 90.20(7) . . ?
N2 Fe1 N3 83.31(7) . . ?
H2 O2 H2 0.0 . . ?
H2 O2 N5 109.5 . . ?
N5 O2 H2 109.5 . . ?
C52 O3 C51 113.3(3) . . ?
C7 N1 C1 114.12(15) . . ?
C14 N1 C7 129.34(16) . . ?
C14 N1 C1 116.47(16) . . ?
C14 N4 Fe1 126.72(13) . . ?
C14 N4 C18 120.43(17) . . ?
C18 N4 Fe1 112.58(13) . . ?
C21 N6 Fe1 177.63(17) . . ?
C23 N7 Fe1 176.59(18) . . ?
O1 N3 Fe1 123.25(13) . . ?
C12 N3 Fe1 116.77(14) . . ?
C12 N3 O1 119.98(17) . . ?
O2 N5 Fe1 123.11(14) . . ?
C19 N5 Fe1 117.13(14) . . ?
C19 N5 O2 119.73(16) . . ?
C11 N2 Fe1 113.03(13) . . ?
C7 N2 Fe1 126.15(13) . . ?
C7 N2 C11 120.73(17) . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.2(2) . . ?
C36 C35 H35 120.4 . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.3(2) . . ?
C33 C34 H34 119.8 . . ?
C34 C33 H33 118.8 . . ?
C34 C33 C32 122.3(2) . . ?
C32 C33 H33 118.8 . . ?
C33 C32 B1 121.51(18) . . ?
C37 C32 C33 115.59(18) . . ?
C37 C32 B1 122.55(17) . . ?
C43 C38 B1 121.97(17) . . ?
C39 C38 C43 115.19(19) . . ?
C39 C38 B1 122.63(17) . . ?
C38 C43 H43 118.7 . . ?
C42 C43 C38 122.5(2) . . ?
C42 C43 H43 118.7 . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.5(2) . . ?
C41 C42 H42 119.8 . . ?
C42 C41 H41 120.5 . . ?
C40 C41 C42 119.0(2) . . ?
C40 C41 H41 120.5 . . ?
C48 C47 H47 120.5 . . ?
C48 C47 C46 119.0(2) . . ?
C46 C47 H47 120.5 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.6(2) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 118.9 . . ?
C48 C49 C44 122.3(2) . . ?
C44 C49 H49 118.9 . . ?
C49 C44 C45 115.47(18) . . ?
C49 C44 B1 122.61(18) . . ?
C45 C44 B1 121.62(17) . . ?
C44 C45 H45 118.5 . . ?
C46 C45 C44 123.02(19) . . ?
C46 C45 H45 118.5 . . ?
C47 C46 C45 119.6(2) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(2) . . ?
C37 C36 H36 120.1 . . ?
C32 C37 H37 118.6 . . ?
C36 C37 C32 122.79(19) . . ?
C36 C37 H37 118.6 . . ?
C26 C31 B1 121.47(17) . . ?
C30 C31 C26 115.34(18) . . ?
C30 C31 B1 122.81(17) . . ?
C31 C26 H26 118.8 . . ?
C27 C26 C31 122.47(19) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.66(19) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.38(19) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C31 C30 H30 118.8 . . ?
C29 C30 C31 122.46(19) . . ?
C29 C30 H30 118.8 . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.9(2) . . ?
C40 C39 H39 118.6 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
O3 C52 C53 110.7(3) . . ?
O3 C52 H52A 109.5 . . ?
O3 C52 H52B 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
O3 C51 H51A 109.6 . . ?
O3 C51 H51B 109.6 . . ?
O3 C51 C50 110.4(3) . . ?
H51A C51 H51B 108.1 . . ?
C50 C51 H51A 109.6 . . ?
C50 C51 H51B 109.6 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N2 C11 C10 121.73(18) . . ?
N2 C11 C12 114.15(17) . . ?
C10 C11 C12 124.12(19) . . ?
C11 C10 H10 121.2 . . ?
C11 C10 C9 117.69(19) . . ?
C9 C10 H10 121.2 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.28(19) . . ?
C8 C9 H9 119.9 . . ?
C9 C8 H8 120.3 . . ?
C9 C8 C7 119.49(18) . . ?
C7 C8 H8 120.3 . . ?
N2 C7 N1 121.27(16) . . ?
N2 C7 C8 119.81(18) . . ?
C8 C7 N1 118.92(17) . . ?
N4 C14 N1 120.35(17) . . ?
N4 C14 C15 120.25(18) . . ?
C15 C14 N1 119.39(17) . . ?
N4 C18 C19 114.08(17) . . ?
N4 C18 C17 121.52(18) . . ?
C17 C18 C19 124.36(18) . . ?
N5 C19 C18 112.59(17) . . ?
N5 C19 C20 123.57(18) . . ?
C18 C19 C20 123.84(18) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C17 H17 121.1 . . ?
C18 C17 C16 117.85(18) . . ?
C16 C17 H17 121.1 . . ?
C17 C16 H16 119.6 . . ?
C15 C16 C17 120.84(19) . . ?
C15 C16 H16 119.6 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.09(18) . . ?
C16 C15 H15 120.5 . . ?
C6 C1 N1 119.2(2) . . ?
C6 C1 C2 121.1(2) . . ?
C2 C1 N1 119.6(2) . . ?
C1 C6 H6 120.6 . . ?
C1 C6 C5 118.8(2) . . ?
C5 C6 H6 120.6 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.6(2) . . ?
C3 C4 H4 119.7 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2A 120.5 . . ?
N3 C12 C11 112.69(18) . . ?
N3 C12 C13 123.45(19) . . ?
C11 C12 C13 123.85(18) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C21 C22 179.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 C24 179.0(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 B1 C38 112.48(16) . . ?
C32 B1 C44 112.84(15) . . ?
C32 B1 C31 103.72(15) . . ?
C44 B1 C38 103.86(15) . . ?
C44 B1 C31 112.76(16) . . ?
C31 B1 C38 111.45(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N4 C14 N1 6.8(3) . . . . ?
Fe1 N4 C14 C15 -172.84(14) . . . . ?
Fe1 N4 C18 C19 -4.13(19) . . . . ?
Fe1 N4 C18 C17 173.69(15) . . . . ?
Fe1 N3 C12 C11 -0.8(2) . . . . ?
Fe1 N3 C12 C13 -179.36(17) . . . . ?
Fe1 N5 C19 C18 -2.9(2) . . . . ?
Fe1 N5 C19 C20 177.86(15) . . . . ?
Fe1 N2 C11 C10 176.64(17) . . . . ?
Fe1 N2 C11 C12 -2.4(2) . . . . ?
Fe1 N2 C7 N1 8.3(3) . . . . ?
Fe1 N2 C7 C8 -171.65(14) . . . . ?
O2 N5 C19 C18 178.97(15) . . . . ?
O2 N5 C19 C20 -0.3(3) . . . . ?
H2 O2 N5 Fe1 1.2 . . . . ?
H2 O2 N5 C19 179.2 . . . . ?
O1 N3 C12 C11 178.63(17) . . . . ?
O1 N3 C12 C13 0.1(3) . . . . ?
N1 C14 C15 C16 -179.77(18) . . . . ?
N1 C1 C6 C5 174.37(19) . . . . ?
N1 C1 C2 C3 -174.4(2) . . . . ?
N4 Fe1 N5 O2 178.63(15) . . . . ?
N4 Fe1 N5 C19 0.54(15) . . . . ?
N4 C14 C15 C16 -0.1(3) . . . . ?
N4 C18 C19 N5 4.6(2) . . . . ?
N4 C18 C19 C20 -176.16(18) . . . . ?
N4 C18 C17 C16 0.1(3) . . . . ?
N6 Fe1 N5 O2 88.14(15) . . . . ?
N6 Fe1 N5 C19 -89.94(15) . . . . ?
N7 Fe1 N5 O2 -93.32(14) . . . . ?
N7 Fe1 N5 C19 88.60(15) . . . . ?
N3 Fe1 N5 O2 -2.17(15) . . . . ?
N3 Fe1 N5 C19 179.75(14) . . . . ?
N2 C11 C10 C9 -3.4(3) . . . . ?
N2 C11 C12 N3 2.1(3) . . . . ?
N2 C11 C12 C13 -179.3(2) . . . . ?
C35 C34 C33 C32 0.6(3) . . . . ?
C35 C36 C37 C32 0.4(3) . . . . ?
C34 C35 C36 C37 -1.0(3) . . . . ?
C34 C33 C32 C37 -1.2(3) . . . . ?
C34 C33 C32 B1 -174.5(2) . . . . ?
C33 C32 C37 C36 0.7(3) . . . . ?
C33 C32 B1 C38 -155.82(18) . . . . ?
C33 C32 B1 C44 -38.7(2) . . . . ?
C33 C32 B1 C31 83.6(2) . . . . ?
C38 C43 C42 C41 0.4(4) . . . . ?
C38 C39 C40 C41 1.2(4) . . . . ?
C43 C38 C39 C40 -1.7(3) . . . . ?
C43 C38 B1 C32 39.6(3) . . . . ?
C43 C38 B1 C44 -82.7(2) . . . . ?
C43 C38 B1 C31 155.61(18) . . . . ?
C43 C42 C41 C40 -0.9(4) . . . . ?
C42 C41 C40 C39 0.1(4) . . . . ?
C47 C48 C49 C44 -0.8(3) . . . . ?
C48 C47 C46 C45 -0.6(3) . . . . ?
C48 C49 C44 C45 0.6(3) . . . . ?
C48 C49 C44 B1 -173.24(18) . . . . ?
C49 C44 C45 C46 -0.5(3) . . . . ?
C49 C44 B1 C32 -30.9(3) . . . . ?
C49 C44 B1 C38 91.2(2) . . . . ?
C49 C44 B1 C31 -147.96(18) . . . . ?
C44 C45 C46 C47 0.5(3) . . . . ?
C45 C44 B1 C32 155.65(18) . . . . ?
C45 C44 B1 C38 -82.3(2) . . . . ?
C45 C44 B1 C31 38.5(2) . . . . ?
C46 C47 C48 C49 0.8(3) . . . . ?
C36 C35 C34 C33 0.5(4) . . . . ?
C37 C32 B1 C38 31.4(2) . . . . ?
C37 C32 B1 C44 148.50(18) . . . . ?
C37 C32 B1 C31 -89.2(2) . . . . ?
C31 C26 C27 C28 1.8(3) . . . . ?
C26 C31 C30 C29 2.6(3) . . . . ?
C26 C31 B1 C32 82.4(2) . . . . ?
C26 C31 B1 C38 -38.9(2) . . . . ?
C26 C31 B1 C44 -155.24(17) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C28 C29 C30 -0.7(3) . . . . ?
C28 C29 C30 C31 -0.8(3) . . . . ?
C30 C31 C26 C27 -3.1(3) . . . . ?
C30 C31 B1 C32 -90.2(2) . . . . ?
C30 C31 B1 C38 148.54(18) . . . . ?
C30 C31 B1 C44 32.2(2) . . . . ?
C39 C38 C43 C42 0.9(3) . . . . ?
C39 C38 B1 C32 -145.96(19) . . . . ?
C39 C38 B1 C44 91.7(2) . . . . ?
C39 C38 B1 C31 -30.0(3) . . . . ?
C52 O3 C51 C50 -179.0(3) . . . . ?
C51 O3 C52 C53 -178.4(3) . . . . ?
C11 N2 C7 N1 -175.45(17) . . . . ?
C11 N2 C7 C8 4.6(3) . . . . ?
C11 C10 C9 C8 2.4(3) . . . . ?
C10 C11 C12 N3 -176.9(2) . . . . ?
C10 C11 C12 C13 1.6(3) . . . . ?
C10 C9 C8 C7 2.0(3) . . . . ?
C9 C8 C7 N1 174.51(19) . . . . ?
C9 C8 C7 N2 -5.5(3) . . . . ?
C7 N1 C14 N4 -0.5(3) . . . . ?
C7 N1 C14 C15 179.12(18) . . . . ?
C7 N1 C1 C6 -78.6(2) . . . . ?
C7 N1 C1 C2 97.4(2) . . . . ?
C7 N2 C11 C10 -0.1(3) . . . . ?
C7 N2 C11 C12 -179.13(17) . . . . ?
C14 N1 C7 N2 -7.5(3) . . . . ?
C14 N1 C7 C8 172.49(18) . . . . ?
C14 N1 C1 C6 98.6(2) . . . . ?
C14 N1 C1 C2 -85.3(2) . . . . ?
C14 N4 C18 C19 -178.57(16) . . . . ?
C14 N4 C18 C17 -0.8(3) . . . . ?
C18 N4 C14 N1 -179.58(16) . . . . ?
C18 N4 C14 C15 0.8(3) . . . . ?
C18 C17 C16 C15 0.6(3) . . . . ?
C19 C18 C17 C16 177.66(18) . . . . ?
C17 C18 C19 N5 -173.17(18) . . . . ?
C17 C18 C19 C20 6.1(3) . . . . ?
C17 C16 C15 C14 -0.6(3) . . . . ?
C1 N1 C7 N2 169.38(18) . . . . ?
C1 N1 C7 C8 -10.7(3) . . . . ?
C1 N1 C14 N4 -177.31(17) . . . . ?
C1 N1 C14 C15 2.3(3) . . . . ?
C1 C6 C5 C4 0.1(4) . . . . ?
C6 C1 C2 C3 1.6(3) . . . . ?
C6 C5 C4 C3 1.4(4) . . . . ?
C5 C4 C3 C2 -1.4(4) . . . . ?
C4 C3 C2 C1 -0.1(4) . . . . ?
C2 C1 C6 C5 -1.6(3) . . . . ?
C12 C11 C10 C9 175.5(2) . . . . ?
B1 C32 C37 C36 173.90(19) . . . . ?
B1 C38 C43 C42 175.7(2) . . . . ?
B1 C38 C39 C40 -176.5(2) . . . . ?
B1 C44 C45 C46 173.47(19) . . . . ?
B1 C31 C26 C27 -176.18(18) . . . . ?
B1 C31 C30 C29 175.55(19) . . . . ?

_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 0.000 0.000 0.500 484.7 89.0 ?
2 0.000 0.500 -0.847 466.0 63.5 ?
3 0.500 0.500 0.000 484.7 89.0 ?
4 0.500 0.000 -0.123 466.0 63.5 ?

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

data_SP091023AKZ_NOCH3_FeII_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2314421'
loop_
_audit_author_name
_audit_author_address
'Sayantan Paria'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2023-12-14 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3.33 H3.89 Cl0.22 Fe0.11 N O1.11'
_chemical_formula_weight         89.82

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1243(3)
_cell_length_b                   13.3350(4)
_cell_length_c                   17.7851(5)
_cell_angle_alpha                102.0800(10)
_cell_angle_beta                 90.3000(10)
_cell_angle_gamma                96.5610(10)
_cell_volume                     1870.95(10)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9004
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      25.03

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.611
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74918
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.151
_diffrn_reflns_theta_max         25.033
_diffrn_reflns_theta_full        25.033
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6602
_reflns_number_gt                6330
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0816P)²+5.3403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6602
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1581
_refine_ls_wR_factor_gt          0.1568
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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 0.49605(5) 0.39397(3) 0.74575(2) 0.01413(15) Uani 1 1 d . . . . .
Cl1 Cl 1.16186(11) 0.26478(6) 1.01023(5) 0.0289(2) Uani 1 1 d . . . . .
Cl2 Cl 0.73204(11) 0.33762(8) 0.43181(5) 0.0371(2) Uani 1 1 d . . . . .
O1 O 0.7449(3) 0.24624(18) 0.68962(14) 0.0262(5) Uani 1 1 d . . . . .
O2 O 0.4051(3) 0.16619(18) 0.73839(15) 0.0284(5) Uani 1 1 d . . . . .
O3 O 1.0122(5) 0.2870(4) 0.97810(19) 0.0723(13) Uani 1 1 d . . . . .
O4 O 1.2092(5) 0.1701(3) 0.97088(19) 0.0616(10) Uani 1 1 d . . . . .
O5 O 1.1408(7) 0.2617(4) 1.0872(2) 0.106(2) Uani 1 1 d . . . . .
O6 O 1.2842(7) 0.3427(4) 1.0065(6) 0.158(3) Uani 1 1 d . . . . .
O7 O 0.6864(3) 0.3874(3) 0.50637(16) 0.0496(8) Uani 1 1 d . . . . .
O8 O 0.8844(3) 0.2962(2) 0.43424(18) 0.0420(7) Uani 1 1 d . . . . .
O9 O 0.6044(4) 0.2512(3) 0.40389(19) 0.0546(9) Uani 1 1 d . . . . .
O10 O 0.7354(4) 0.4039(2) 0.37875(16) 0.0426(7) Uani 1 1 d . . . . .
N1 N 0.4051(3) 0.62991(19) 0.79287(14) 0.0160(5) Uani 1 1 d . . . . .
N2 N 0.6072(3) 0.5254(2) 0.73342(14) 0.0155(5) Uani 1 1 d . . . . .
N3 N 0.6975(3) 0.3468(2) 0.70049(15) 0.0184(5) Uani 1 1 d . . . . .
N4 N 0.3017(3) 0.45348(19) 0.78747(14) 0.0145(5) Uani 1 1 d . . . . .
N5 N 0.3641(3) 0.2680(2) 0.75848(15) 0.0190(5) Uani 1 1 d . . . . .
N6 N 0.4013(3) 0.3742(2) 0.64274(15) 0.0186(5) Uani 1 1 d . . . . .
N7 N 0.5869(3) 0.4118(2) 0.84909(15) 0.0172(5) Uani 1 1 d . . . . .
N8 N 0.1062(6) 0.1385(4) 0.5807(3) 0.0673(13) Uani 1 1 d . . . . .
N9 N -0.1789(6) -0.0381(3) 0.7528(4) 0.0691(13) Uani 1 1 d . . . . .
C1 C 0.3748(4) 0.7358(2) 0.82449(19) 0.0201(6) Uani 1 1 d . . . . .
C2 C 0.4376(4) 0.7809(3) 0.8978(2) 0.0285(8) Uani 1 1 d . . . . .
H2 H 0.501030 0.743915 0.925293 0.034 Uiso 1 1 calc R U . . .
C014 C 0.6777(5) 0.1846(3) 0.6168(2) 0.0360(9) Uani 1 1 d . . . . .
H01A H 0.705117 0.113797 0.611237 0.054 Uiso 1 1 calc R U . . .
H01B H 0.725428 0.214297 0.574687 0.054 Uiso 1 1 calc R U . . .
H01C H 0.556963 0.184004 0.615189 0.054 Uiso 1 1 calc R U . . .
C015 C 0.5092(5) 0.1473(3) 0.7983(3) 0.0365(9) Uani 1 1 d . . . . .
H01D H 0.537352 0.076353 0.784665 0.055 Uiso 1 1 calc R U . . .
H01E H 0.450193 0.156968 0.846733 0.055 Uiso 1 1 calc R U . . .
H01F H 0.610991 0.195719 0.804345 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4071(5) 0.8802(3) 0.9306(3) 0.0408(10) Uani 1 1 d . . . . .
H3 H 0.448915 0.911473 0.981035 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3165(6) 0.9340(3) 0.8907(3) 0.0448(11) Uani 1 1 d . . . . .
H4 H 0.295893 1.002257 0.913558 0.054 Uiso 1 1 calc R U . . .
C5 C 0.2556(5) 0.8889(3) 0.8172(3) 0.0411(10) Uani 1 1 d . . . . .
H5 H 0.193670 0.926654 0.789767 0.049 Uiso 1 1 calc R U . . .
C6 C 0.2841(4) 0.7885(3) 0.7830(2) 0.0283(7) Uani 1 1 d . . . . .
H6 H 0.242243 0.757183 0.732555 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2798(4) 0.5541(2) 0.80470(16) 0.0145(6) Uani 1 1 d . . . . .
C8 C 0.1304(4) 0.5855(2) 0.83670(17) 0.0172(6) Uani 1 1 d . . . . .
H8 H 0.116025 0.656686 0.849407 0.021 Uiso 1 1 calc R U . . .
C9 C 0.0062(4) 0.5127(2) 0.84934(17) 0.0188(6) Uani 1 1 d . . . . .
H9 H -0.094802 0.533529 0.870443 0.023 Uiso 1 1 calc R U . . .
C10 C 0.0280(4) 0.4082(2) 0.83123(17) 0.0180(6) Uani 1 1 d . . . . .
H10 H -0.056787 0.356891 0.839741 0.022 Uiso 1 1 calc R U . . .
C11 C 0.1758(4) 0.3820(2) 0.80076(16) 0.0154(6) Uani 1 1 d . . . . .
C12 C 0.2139(4) 0.2747(2) 0.78063(17) 0.0175(6) Uani 1 1 d . . . . .
C13 C 0.0875(4) 0.1869(2) 0.78666(19) 0.0221(7) Uani 1 1 d . . . . .
H13A H -0.007958 0.186253 0.752586 0.033 Uiso 1 1 calc R U . . .
H13B H 0.051515 0.194846 0.839864 0.033 Uiso 1 1 calc R U . . .
H13C H 0.135842 0.121864 0.771488 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5533(4) 0.6184(2) 0.75352(16) 0.0162(6) Uani 1 1 d . . . . .
C15 C 0.6447(4) 0.7066(3) 0.73655(19) 0.0215(7) Uani 1 1 d . . . . .
H15 H 0.605555 0.772153 0.751208 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7911(4) 0.6974(3) 0.69862(19) 0.0228(7) Uani 1 1 d . . . . .
H16 H 0.853149 0.756701 0.686810 0.027 Uiso 1 1 calc R U . . .
C17 C 0.8480(4) 0.6014(3) 0.67760(18) 0.0212(7) Uani 1 1 d . . . . .
H17 H 0.948944 0.593680 0.651463 0.025 Uiso 1 1 calc R U . . .
C18 C 0.7537(4) 0.5181(2) 0.69583(17) 0.0175(6) Uani 1 1 d . . . . .
C19 C 0.8039(4) 0.4137(3) 0.67824(17) 0.0188(6) Uani 1 1 d . . . . .
C20 C 0.9623(4) 0.3926(3) 0.63961(19) 0.0242(7) Uani 1 1 d . . . . .
H20A H 1.053929 0.439933 0.667868 0.036 Uiso 1 1 calc R U . . .
H20B H 0.955681 0.402950 0.586767 0.036 Uiso 1 1 calc R U . . .
H20C H 0.981577 0.321205 0.638789 0.036 Uiso 1 1 calc R U . . .
C21 C 0.3509(4) 0.3653(3) 0.58175(19) 0.0249(7) Uani 1 1 d . . . . .
C22 C 0.2858(5) 0.3532(4) 0.5037(2) 0.0435(11) Uani 1 1 d . . . . .
H22A H 0.280880 0.421398 0.491967 0.065 Uiso 1 1 calc R U . . .
H22B H 0.174222 0.315353 0.498980 0.065 Uiso 1 1 calc R U . . .
H22C H 0.358398 0.314633 0.467560 0.065 Uiso 1 1 calc R U . . .
C23 C 0.6304(4) 0.4169(3) 0.91108(19) 0.0201(7) Uani 1 1 d . . . . .
C24 C 0.6889(5) 0.4225(3) 0.9898(2) 0.0307(8) Uani 1 1 d . . . . .
H24A H 0.594065 0.409272 1.021608 0.046 Uiso 1 1 calc R U . . .
H24B H 0.746764 0.491486 1.010587 0.046 Uiso 1 1 calc R U . . .
H24C H 0.764994 0.370641 0.989952 0.046 Uiso 1 1 calc R U . . .
C25 C -0.1460(7) -0.0056(5) 0.9020(4) 0.0675(15) Uani 1 1 d . . . . .
H25A H -0.200607 0.054615 0.925550 0.101 Uiso 1 1 calc R U . . .
H25B H -0.027685 0.007264 0.916312 0.101 Uiso 1 1 calc R U . . .
H25C H -0.196040 -0.066340 0.920154 0.101 Uiso 1 1 calc R U . . .
C26 C -0.1662(6) -0.0239(3) 0.8197(4) 0.0501(12) Uani 1 1 d . . . . .
C27 C 0.164(2) -0.0436(7) 0.6002(6) 0.199(8) Uani 1 1 d . . . . .
H27A H 0.116134 -0.097875 0.557284 0.298 Uiso 1 1 calc R U . . .
H27B H 0.113586 -0.054607 0.648212 0.298 Uiso 1 1 calc R U . . .
H27C H 0.283991 -0.045949 0.604002 0.298 Uiso 1 1 calc R U . . .
C28 C 0.1317(10) 0.0596(5) 0.5868(4) 0.0786(18) 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 N4 1.930(2) . ?
Fe1 N2 1.933(3) . ?
Fe1 N7 1.934(3) . ?
Fe1 N6 1.938(3) . ?
Fe1 N3 1.939(3) . ?
Fe1 N5 1.943(3) . ?
Cl1 O6 1.366(5) . ?
Cl1 O5 1.388(4) . ?
Cl1 O4 1.406(3) . ?
Cl1 O3 1.428(3) . ?
Cl2 O8 1.416(3) . ?
Cl2 O10 1.420(3) . ?
Cl2 O7 1.425(3) . ?
Cl2 O9 1.460(3) . ?
O1 N3 1.411(3) . ?
O1 C014 1.447(5) . ?
O2 N5 1.408(3) . ?
O2 C015 1.437(5) . ?
N1 C7 1.399(4) . ?
N1 C14 1.403(4) . ?
N1 C1 1.456(4) . ?
N2 C14 1.341(4) . ?
N2 C18 1.372(4) . ?
N3 C19 1.294(4) . ?
N4 C7 1.345(4) . ?
N4 C11 1.373(4) . ?
N5 C12 1.291(4) . ?
N6 C21 1.135(4) . ?
N7 C23 1.142(4) . ?
N8 C28 1.122(8) . ?
N9 C26 1.167(7) . ?
C1 C6 1.382(5) . ?
C1 C2 1.385(5) . ?
C2 C3 1.382(5) . ?
C3 C4 1.375(7) . ?
C4 C5 1.381(7) . ?
C5 C6 1.396(5) . ?
C7 C8 1.413(4) . ?
C8 C9 1.371(4) . ?
C9 C10 1.395(4) . ?
C10 C11 1.372(4) . ?
C11 C12 1.469(4) . ?
C12 C13 1.488(4) . ?
C14 C15 1.405(4) . ?
C15 C16 1.375(5) . ?
C16 C17 1.389(5) . ?
C17 C18 1.373(5) . ?
C18 C19 1.467(4) . ?
C19 C20 1.489(4) . ?
C21 C22 1.453(5) . ?
C23 C24 1.460(5) . ?
C25 C26 1.437(9) . ?
C27 C28 1.497(10) . ?

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
N4 Fe1 N2 93.13(11) . . ?
N4 Fe1 N7 89.50(10) . . ?
N2 Fe1 N7 92.50(10) . . ?
N4 Fe1 N6 89.96(10) . . ?
N2 Fe1 N6 88.56(11) . . ?
N7 Fe1 N6 178.83(10) . . ?
N4 Fe1 N3 174.36(11) . . ?
N2 Fe1 N3 81.42(11) . . ?
N7 Fe1 N3 92.18(11) . . ?
N6 Fe1 N3 88.46(11) . . ?
N4 Fe1 N5 81.55(11) . . ?
N2 Fe1 N5 174.34(10) . . ?
N7 Fe1 N5 89.39(11) . . ?
N6 Fe1 N5 89.51(11) . . ?
N3 Fe1 N5 103.85(11) . . ?
O6 Cl1 O5 108.0(5) . . ?
O6 Cl1 O4 109.7(4) . . ?
O5 Cl1 O4 109.2(2) . . ?
O6 Cl1 O3 108.6(3) . . ?
O5 Cl1 O3 109.7(3) . . ?
O4 Cl1 O3 111.7(2) . . ?
O8 Cl2 O10 111.28(18) . . ?
O8 Cl2 O7 111.73(18) . . ?
O10 Cl2 O7 111.9(2) . . ?
O8 Cl2 O9 107.3(2) . . ?
O10 Cl2 O9 107.1(2) . . ?
O7 Cl2 O9 107.2(2) . . ?
N3 O1 C014 110.0(2) . . ?
N5 O2 C015 109.3(3) . . ?
C7 N1 C14 129.3(3) . . ?
C7 N1 C1 115.1(2) . . ?
C14 N1 C1 115.6(2) . . ?
C14 N2 C18 118.5(3) . . ?
C14 N2 Fe1 127.7(2) . . ?
C18 N2 Fe1 113.7(2) . . ?
C19 N3 O1 114.8(2) . . ?
C19 N3 Fe1 117.8(2) . . ?
O1 N3 Fe1 127.33(19) . . ?
C7 N4 C11 118.9(3) . . ?
C7 N4 Fe1 127.3(2) . . ?
C11 N4 Fe1 113.8(2) . . ?
C12 N5 O2 114.2(2) . . ?
C12 N5 Fe1 117.6(2) . . ?
O2 N5 Fe1 127.79(19) . . ?
C21 N6 Fe1 177.3(3) . . ?
C23 N7 Fe1 174.6(3) . . ?
C6 C1 C2 121.5(3) . . ?
C6 C1 N1 120.9(3) . . ?
C2 C1 N1 117.6(3) . . ?
C3 C2 C1 119.2(4) . . ?
C4 C3 C2 120.4(4) . . ?
C3 C4 C5 120.0(4) . . ?
C4 C5 C6 120.6(4) . . ?
C1 C6 C5 118.2(4) . . ?
N4 C7 N1 121.0(3) . . ?
N4 C7 C8 120.4(3) . . ?
N1 C7 C8 118.6(3) . . ?
C9 C8 C7 119.8(3) . . ?
C8 C9 C10 120.0(3) . . ?
C11 C10 C9 117.9(3) . . ?
C10 C11 N4 123.1(3) . . ?
C10 C11 C12 122.7(3) . . ?
N4 C11 C12 114.2(3) . . ?
N5 C12 C11 112.5(3) . . ?
N5 C12 C13 126.2(3) . . ?
C11 C12 C13 121.3(3) . . ?
N2 C14 N1 120.5(3) . . ?
N2 C14 C15 120.9(3) . . ?
N1 C14 C15 118.6(3) . . ?
C16 C15 C14 119.7(3) . . ?
C15 C16 C17 119.9(3) . . ?
C18 C17 C16 117.9(3) . . ?
N2 C18 C17 123.2(3) . . ?
N2 C18 C19 114.2(3) . . ?
C17 C18 C19 122.6(3) . . ?
N3 C19 C18 112.5(3) . . ?
N3 C19 C20 126.3(3) . . ?
C18 C19 C20 121.2(3) . . ?
N6 C21 C22 179.6(4) . . ?
N7 C23 C24 178.9(3) . . ?
N9 C26 C25 178.5(6) . . ?
N8 C28 C27 176.5(7) . . ?

_refine_diff_density_max         2.115
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_SP190523AKZOxFeIII_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2290393'
loop_
_audit_author_name
_audit_author_address
'Sayantan Paria'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2023-08-23 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_audit_creation_date             2023-08-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         
'0.066(C36 H33 B Fe N7 O2), 0.066(C24 H20 B), 0.066(C2 H3 N)'
_chemical_formula_sum            
'C4.327869 H4.327869 B0.131148 Fe0.065574 N0.52459 O0.196721'
_chemical_formula_weight         71.922
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   18.5453(11)
_cell_length_b                   15.6403(8)
_cell_length_c                   21.1386(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.232(2)
_cell_angle_gamma                90
_cell_volume                     5789.2(6)
_cell_formula_units_Z            61
_cell_measurement_reflns_used    9177
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      21.03
_cell_measurement_theta_min      2.21
_exptl_absorpt_coefficient_mu    0.315
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       Block
_exptl_crystal_F_000             2314.755
_diffrn_reflns_av_R_equivalents  0.1461
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.9928
_diffrn_reflns_Laue_measured_fraction_max 0.9928
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_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            153314
_diffrn_reflns_point_group_measured_fraction_full 0.9928
_diffrn_reflns_point_group_measured_fraction_max 0.9928
_diffrn_reflns_theta_full        25.0826
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.75
_diffrn_ambient_temperature      116.00
_diffrn_measured_fraction_theta_full 0.9928
_diffrn_measured_fraction_theta_max 0.9928
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -22
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                7742
_reflns_number_total             10215
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.5523
_refine_diff_density_min         -0.5435
_refine_diff_density_rms         0.0844
_refine_ls_d_res_high            0.8383
_refine_ls_d_res_low             11.6647
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0575
_refine_ls_matrix_type           full
_refine_ls_number_constraints    102
_refine_ls_number_parameters     682
_refine_ls_number_reflns         10215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.0575
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+5.3422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1419
_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), C6(H6), C17(H17), C16(H16), C15(H15), C8(H8),
 C9(H9), C10(H10), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C48(H48), C47(H47), C46(H46), C45(H45),
  C44(H44), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C50(H50),
 C51(H51), C52(H52), C53(H53), C54(H54), C42(H42), C41(H41), C40(H40), C39(H39),
  C38(H38)
2.b Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C22(H22a,H22b,H22c), C24(H24a,H24b,H24c), C13(H13a,H13b,
 H13c), C62(H62a,H62b,H62c)
;
_atom_sites_solution_primary     iterative
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
Fe1_1 Fe 0.16548(2) 0.42547(2) 0.237073(19) 0.01986(12) Uani 1.000000
O1_1 O 0.03862(10) 0.48788(12) 0.12562(9) 0.0211(4) Uani 1.000000
O2_1 O 0.02386(11) 0.49733(12) 0.24115(9) 0.0223(4) Uani 1.000000
N1_1 N 0.33116(14) 0.34312(16) 0.30243(12) 0.0278(6) Uani 1.000000
N2_1 N 0.24366(13) 0.39654(14) 0.20069(11) 0.0222(5) Uani 1.000000
N3_1 N 0.10995(13) 0.45279(13) 0.14754(11) 0.0196(5) Uani 1.000000
N4_1 N 0.22345(14) 0.39816(14) 0.32712(11) 0.0225(5) Uani 1.000000
N5_1 N 0.09118(13) 0.45734(14) 0.27548(11) 0.0199(5) Uani 1.000000
N6_1 N 0.20431(13) 0.54231(15) 0.24881(11) 0.0235(5) Uani 1.000000
N7_1 N 0.13398(13) 0.30709(15) 0.22693(11) 0.0211(5) Uani 1.000000
C1_1 C 0.39510(17) 0.2841(2) 0.32746(16) 0.0322(7) Uani 1.000000
C2_1 C 0.3812(2) 0.1980(2) 0.3160(2) 0.0492(10) Uani 1.000000
C3_1 C 0.4414(3) 0.1411(3) 0.3397(3) 0.0854(17) Uani 1.000000
C4_1 C 0.5140(3) 0.1720(3) 0.3743(3) 0.0882(18) Uani 1.000000
C5_1 C 0.5269(2) 0.2573(3) 0.3856(2) 0.0573(11) Uani 1.000000
C6_1 C 0.46750(18) 0.3145(2) 0.36146(16) 0.0385(8) Uani 1.000000
C7_1 C 0.29287(17) 0.36297(18) 0.34868(15) 0.0262(6) Uani 1.000000
C8_1 C 0.32759(18) 0.34371(19) 0.41690(15) 0.0295(7) Uani 1.000000
C9_1 C 0.28894(18) 0.36057(19) 0.46119(15) 0.0294(7) Uani 1.000000
C10_1 C 0.21603(18) 0.39449(18) 0.43832(14) 0.0272(7) Uani 1.000000
C11_1 C 0.18465(17) 0.41274(17) 0.37147(13) 0.0224(6) Uani 1.000000
C12_1 C 0.10797(17) 0.44905(17) 0.34005(14) 0.0228(6) Uani 1.000000
C13_1 C 0.05695(18) 0.47222(19) 0.37858(14) 0.0277(7) Uani 1.000000
C14_1 C 0.31200(17) 0.36494(19) 0.23406(15) 0.0265(6) Uani 1.000000
C15_1 C 0.36563(19) 0.3521(2) 0.20149(17) 0.0383(8) Uani 1.000000
C16_1 C 0.34681(19) 0.3732(2) 0.13487(17) 0.0406(8) Uani 1.000000
C17_1 C 0.27475(17) 0.4044(2) 0.09955(15) 0.0299(7) Uani 1.000000
C18_1 C 0.22386(17) 0.41495(17) 0.13366(13) 0.0223(6) Uani 1.000000
C19_1 C 0.14546(16) 0.44558(17) 0.10381(13) 0.0212(6) Uani 1.000000
C20_1 C 0.11048(17) 0.46488(19) 0.03100(14) 0.0269(7) Uani 1.000000
C21_1 C 0.12217(16) 0.23496(18) 0.22411(13) 0.0206(6) Uani 1.000000
C22_1 C 0.10891(18) 0.14313(17) 0.22128(15) 0.0264(7) Uani 1.000000
C23_1 C 0.22947(17) 0.61020(19) 0.25348(14) 0.0257(6) Uani 1.000000
C24_1 C 0.2621(2) 0.6952(2) 0.25938(18) 0.0391(8) Uani 1.000000
C25_1 C -0.08079(16) 0.53882(17) 0.13994(13) 0.0219(6) Uani 1.000000
C26_1 C -0.06252(17) 0.62459(18) 0.13563(14) 0.0258(6) Uani 1.000000
C27_1 C -0.11841(19) 0.68665(19) 0.11131(15) 0.0304(7) Uani 1.000000
C28_1 C -0.19425(19) 0.6637(2) 0.09134(16) 0.0335(7) Uani 1.000000
C29_1 C -0.21424(18) 0.5793(2) 0.09560(15) 0.0312(7) Uani 1.000000
C30_1 C -0.15739(17) 0.51785(19) 0.12007(14) 0.0260(6) Uani 1.000000
C31_1 C -0.03854(15) 0.37144(17) 0.16269(14) 0.0214(6) Uani 1.000000
C32_1 C -0.05797(17) 0.33080(18) 0.21359(14) 0.0257(6) Uani 1.000000
C33_1 C -0.08264(17) 0.24673(19) 0.20856(15) 0.0297(7) Uani 1.000000
C34_1 C -0.08977(18) 0.20058(19) 0.15049(17) 0.0327(7) Uani 1.000000
C35_1 C -0.07176(17) 0.23889(19) 0.09916(15) 0.0299(7) Uani 1.000000
C36_1 C -0.04639(17) 0.32292(18) 0.10532(15) 0.0254(6) Uani 1.000000
B1_1 B -0.01284(18) 0.4702(2) 0.16832(15) 0.0203(7) Uani 1.000000
H2_1 H 0.3312(2) 0.1780(2) 0.2924(2) 0.0590(12) Uiso 1.000000
H3_1 H 0.4332(3) 0.0815(3) 0.3323(3) 0.102(2) Uiso 1.000000
H4_1 H 0.5553(3) 0.1330(3) 0.3903(3) 0.106(2) Uiso 1.000000
H5_1 H 0.5767(2) 0.2774(3) 0.4099(2) 0.0688(14) Uiso 1.000000
H6_1 H 0.47628(18) 0.3741(2) 0.36817(16) 0.0462(10) Uiso 1.000000
H8_1 H 0.37725(18) 0.31929(19) 0.43239(15) 0.0354(8) Uiso 1.000000
H9_1 H 0.31247(18) 0.34884(19) 0.50755(15) 0.0352(8) Uiso 1.000000
H10_1 H 0.18841(18) 0.40488(18) 0.46824(14) 0.0327(8) Uiso 1.000000
H13a_1 H 0.0836(4) 0.5117(10) 0.4147(6) 0.0415(10) Uiso 1.000000
H13b_1 H 0.0108(5) 0.4998(11) 0.3487(3) 0.0415(10) Uiso 1.000000
H13c_1 H 0.0427(9) 0.4205(2) 0.3977(8) 0.0415(10) Uiso 1.000000
H15_1 H 0.41450(19) 0.3291(2) 0.22512(17) 0.0459(10) Uiso 1.000000
H16_1 H 0.38354(19) 0.3664(2) 0.11280(17) 0.0487(10) Uiso 1.000000
H17_1 H 0.26105(17) 0.4180(2) 0.05329(15) 0.0359(8) Uiso 1.000000
H20a_1 H 0.1275(9) 0.4225(8) 0.00487(14) 0.0404(10) Uiso 1.000000
H20b_1 H 0.05472(17) 0.4628(12) 0.0185(3) 0.0404(10) Uiso 1.000000
H20c_1 H 0.1262(9) 0.5221(5) 0.0218(2) 0.0404(10) Uiso 1.000000
H22a_1 H 0.0578(5) 0.13155(18) 0.2233(10) 0.0396(10) Uiso 1.000000
H22b_1 H 0.1128(11) 0.1204(3) 0.1793(5) 0.0396(10) Uiso 1.000000
H22c_1 H 0.1472(7) 0.1156(2) 0.2593(6) 0.0396(10) Uiso 1.000000
H24a_1 H 0.2377(9) 0.7321(4) 0.2839(10) 0.0586(12) Uiso 1.000000
H24b_1 H 0.3171(3) 0.6921(3) 0.2837(10) 0.0586(12) Uiso 1.000000
H24c_1 H 0.2536(12) 0.7188(6) 0.21456(18) 0.0586(12) Uiso 1.000000
H26_1 H -0.01032(17) 0.64109(18) 0.14973(14) 0.0310(8) Uiso 1.000000
H27_1 H -0.10436(19) 0.74457(19) 0.10849(15) 0.0365(8) Uiso 1.000000
H28_1 H -0.23279(19) 0.7058(2) 0.07465(16) 0.0402(9) Uiso 1.000000
H29_1 H -0.26653(18) 0.5632(2) 0.08190(15) 0.0374(8) Uiso 1.000000
H30_1 H -0.17169(17) 0.46008(19) 0.12316(14) 0.0312(8) Uiso 1.000000
H32_1 H -0.05412(17) 0.36195(18) 0.25315(14) 0.0308(8) Uiso 1.000000
H33_1 H -0.09463(17) 0.22073(19) 0.24448(15) 0.0357(8) Uiso 1.000000
H34_1 H -0.10696(18) 0.14298(19) 0.14640(17) 0.0392(9) Uiso 1.000000
H35_1 H -0.07669(17) 0.20778(19) 0.05935(15) 0.0359(8) Uiso 1.000000
H36_1 H -0.03397(17) 0.34826(18) 0.06939(15) 0.0304(8) Uiso 1.000000
C37_3 C 0.29577(17) 0.56497(17) 0.55949(14) 0.0238(6) Uani 1.000000
C38_3 C 0.36983(18) 0.53240(19) 0.57504(16) 0.0306(7) Uani 1.000000
C39_3 C 0.4069(2) 0.5261(2) 0.52742(18) 0.0381(8) Uani 1.000000
C40_3 C 0.3712(2) 0.5540(2) 0.46277(18) 0.0385(8) Uani 1.000000
C41_3 C 0.2983(2) 0.58653(19) 0.44573(16) 0.0352(8) Uani 1.000000
C42_3 C 0.26158(19) 0.59192(18) 0.49313(15) 0.0280(7) Uani 1.000000
C43_3 C 0.19865(16) 0.47606(17) 0.59722(13) 0.0218(6) Uani 1.000000
C44_3 C 0.12196(17) 0.46746(18) 0.55910(14) 0.0239(6) Uani 1.000000
C45_3 C 0.08622(18) 0.38765(19) 0.54307(14) 0.0291(7) Uani 1.000000
C46_3 C 0.12727(19) 0.31327(19) 0.56421(15) 0.0318(7) Uani 1.000000
C47_3 C 0.20347(19) 0.31920(18) 0.60200(15) 0.0305(7) Uani 1.000000
C48_3 C 0.23811(17) 0.39880(17) 0.61846(14) 0.0244(6) Uani 1.000000
C49_3 C 0.30181(16) 0.57167(18) 0.69126(14) 0.0242(6) Uani 1.000000
C50_3 C 0.2782(2) 0.5377(2) 0.74258(16) 0.0348(7) Uani 1.000000
C51_3 C 0.3191(2) 0.5499(2) 0.80999(17) 0.0464(9) Uani 1.000000
C52_3 C 0.3863(2) 0.5960(2) 0.82893(17) 0.0449(9) Uani 1.000000
C53_3 C 0.4109(2) 0.6299(2) 0.78004(18) 0.0445(9) Uani 1.000000
C54_3 C 0.36948(18) 0.6189(2) 0.71296(16) 0.0346(7) Uani 1.000000
C55_3 C 0.19463(17) 0.65260(18) 0.60250(14) 0.0241(6) Uani 1.000000
C56_3 C 0.21846(18) 0.73116(18) 0.58370(14) 0.0275(7) Uani 1.000000
C57_3 C 0.17791(19) 0.80657(19) 0.57981(16) 0.0330(7) Uani 1.000000
C58_3 C 0.11068(19) 0.80760(19) 0.59435(15) 0.0317(7) Uani 1.000000
C59_3 C 0.08543(18) 0.73171(19) 0.61427(16) 0.0310(7) Uani 1.000000
C60_3 C 0.12785(18) 0.65641(18) 0.61915(15) 0.0282(7) Uani 1.000000
B2_3 B 0.24719(19) 0.5669(2) 0.61251(16) 0.0232(7) Uani 1.000000
H38_3 H 0.39582(18) 0.51389(19) 0.61955(16) 0.0367(8) Uiso 1.000000
H39_3 H 0.4569(2) 0.5026(2) 0.53962(18) 0.0457(10) Uiso 1.000000
H40_3 H 0.3966(2) 0.5509(2) 0.43043(18) 0.0462(10) Uiso 1.000000
H41_3 H 0.2729(2) 0.60539(19) 0.40120(16) 0.0423(9) Uiso 1.000000
H42_3 H 0.21134(19) 0.61476(18) 0.48009(15) 0.0336(8) Uiso 1.000000
H44_3 H 0.09268(17) 0.51763(18) 0.54333(14) 0.0287(7) Uiso 1.000000
H45_3 H 0.03348(18) 0.38469(19) 0.51752(14) 0.0350(8) Uiso 1.000000
H46_3 H 0.10343(19) 0.25904(19) 0.55290(15) 0.0382(9) Uiso 1.000000
H47_3 H 0.23251(19) 0.26865(18) 0.61690(15) 0.0366(9) Uiso 1.000000
H48_3 H 0.29051(17) 0.40109(17) 0.64511(14) 0.0293(8) Uiso 1.000000
H50_3 H 0.2324(2) 0.5050(2) 0.73081(16) 0.0418(9) Uiso 1.000000
H51_3 H 0.3007(2) 0.5263(2) 0.84322(17) 0.0557(11) Uiso 1.000000
H52_3 H 0.4149(2) 0.6040(2) 0.87494(17) 0.0539(11) Uiso 1.000000
H53_3 H 0.4572(2) 0.6616(2) 0.79233(18) 0.0534(11) Uiso 1.000000
H54_3 H 0.38774(18) 0.6444(2) 0.68037(16) 0.0416(9) Uiso 1.000000
H56_3 H 0.26445(18) 0.73261(18) 0.57318(14) 0.0330(8) Uiso 1.000000
H57_3 H 0.19662(19) 0.85800(19) 0.56701(16) 0.0396(9) Uiso 1.000000
H58_3 H 0.08226(19) 0.85895(19) 0.59084(15) 0.0380(8) Uiso 1.000000
H59_3 H 0.03930(18) 0.73093(19) 0.62459(16) 0.0372(8) Uiso 1.000000
H60_3 H 0.11044(18) 0.60585(18) 0.63442(15) 0.0339(8) Uiso 1.000000
N8_4 N 0.6656(2) 0.0664(3) 0.4839(2) 0.0771(12) Uani 1.000000
C61_4 C 0.6947(2) 0.1192(3) 0.51928(19) 0.0462(9) Uani 1.000000
C62_4 C 0.7303(2) 0.1870(2) 0.5641(2) 0.0506(10) Uani 1.000000
H62a_4 H 0.7834(5) 0.1933(11) 0.5655(10) 0.0759(15) Uiso 1.000000
H62b_4 H 0.7026(9) 0.2405(4) 0.5485(8) 0.0759(15) Uiso 1.000000
H62c_4 H 0.7293(14) 0.1737(8) 0.6092(4) 0.0759(15) Uiso 1.000000


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_1 N2_1 1.906(2) . ?
Fe1_1 N3_1 1.882(2) . ?
Fe1_1 N4_1 1.901(2) . ?
Fe1_1 N5_1 1.882(2) . ?
Fe1_1 N6_1 1.950(2) . ?
Fe1_1 N7_1 1.932(2) . ?
O1_1 N3_1 1.365(3) . ?
O1_1 B1_1 1.539(3) . ?
O2_1 N5_1 1.371(3) . ?
O2_1 B1_1 1.524(3) . ?
N1_1 C1_1 1.458(4) . ?
N1_1 C7_1 1.419(4) . ?
N1_1 C14_1 1.412(4) . ?
N2_1 C14_1 1.326(4) . ?
N2_1 C18_1 1.372(3) . ?
N3_1 C19_1 1.305(3) . ?
N4_1 C7_1 1.335(4) . ?
N4_1 C11_1 1.376(4) . ?
N5_1 C12_1 1.303(3) . ?
N6_1 C23_1 1.151(4) . ?
N7_1 C21_1 1.147(3) . ?
C1_1 C2_1 1.376(5) . ?
C1_1 C6_1 1.382(4) . ?
C2_1 C3_1 1.387(5) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.390(7) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.363(7) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.379(5) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.405(4) . ?
C8_1 C9_1 1.379(4) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.383(4) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.369(4) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.471(4) . ?
C12_1 C13_1 1.482(4) . ?
C13_1 H13a_1 0.9800 . ?
C13_1 H13b_1 0.9800 . ?
C13_1 H13c_1 0.9800 . ?
C14_1 C15_1 1.398(4) . ?
C15_1 C16_1 1.375(5) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.387(4) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.373(4) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.462(4) . ?
C19_1 C20_1 1.491(4) . ?
C20_1 H20a_1 0.9800 . ?
C20_1 H20b_1 0.9800 . ?
C20_1 H20c_1 0.9800 . ?
C21_1 C22_1 1.455(4) . ?
C22_1 H22a_1 0.9800 . ?
C22_1 H22b_1 0.9800 . ?
C22_1 H22c_1 0.9800 . ?
C23_1 C24_1 1.449(4) . ?
C24_1 H24a_1 0.9800 . ?
C24_1 H24b_1 0.9800 . ?
C24_1 H24c_1 0.9800 . ?
C25_1 C26_1 1.394(4) . ?
C25_1 C30_1 1.382(4) . ?
C25_1 B1_1 1.613(4) . ?
C26_1 C27_1 1.389(4) . ?
C26_1 H26_1 0.9500 . ?
C27_1 C28_1 1.376(5) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.382(4) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.394(4) . ?
C29_1 H29_1 0.9500 . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.395(4) . ?
C31_1 C36_1 1.397(4) . ?
C31_1 B1_1 1.610(4) . ?
C32_1 C33_1 1.385(4) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.392(4) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.374(4) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.388(4) . ?
C35_1 H35_1 0.9500 . ?
C36_1 H36_1 0.9500 . ?
C37_3 C38_3 1.399(4) . ?
C37_3 C42_3 1.401(4) . ?
C37_3 B2_3 1.654(4) . ?
C38_3 C39_3 1.397(4) . ?
C38_3 H38_3 0.9500 . ?
C39_3 C40_3 1.379(5) . ?
C39_3 H39_3 0.9500 . ?
C40_3 C41_3 1.377(5) . ?
C40_3 H40_3 0.9500 . ?
C41_3 C42_3 1.387(4) . ?
C41_3 H41_3 0.9500 . ?
C42_3 H42_3 0.9500 . ?
C43_3 C44_3 1.391(4) . ?
C43_3 C48_3 1.407(4) . ?
C43_3 B2_3 1.655(4) . ?
C44_3 C45_3 1.402(4) . ?
C44_3 H44_3 0.9500 . ?
C45_3 C46_3 1.381(4) . ?
C45_3 H45_3 0.9500 . ?
C46_3 C47_3 1.378(5) . ?
C46_3 H46_3 0.9500 . ?
C47_3 C48_3 1.392(4) . ?
C47_3 H47_3 0.9500 . ?
C48_3 H48_3 0.9500 . ?
C49_3 C50_3 1.402(4) . ?
C49_3 C54_3 1.397(4) . ?
C49_3 B2_3 1.641(4) . ?
C50_3 C51_3 1.389(5) . ?
C50_3 H50_3 0.9500 . ?
C51_3 C52_3 1.381(5) . ?
C51_3 H51_3 0.9500 . ?
C52_3 C53_3 1.367(5) . ?
C52_3 H52_3 0.9500 . ?
C53_3 C54_3 1.383(5) . ?
C53_3 H53_3 0.9500 . ?
C54_3 H54_3 0.9500 . ?
C55_3 C56_3 1.407(4) . ?
C55_3 C60_3 1.396(4) . ?
C55_3 B2_3 1.630(4) . ?
C56_3 C57_3 1.387(4) . ?
C56_3 H56_3 0.9500 . ?
C57_3 C58_3 1.379(4) . ?
C57_3 H57_3 0.9500 . ?
C58_3 C59_3 1.391(4) . ?
C58_3 H58_3 0.9500 . ?
C59_3 C60_3 1.401(4) . ?
C59_3 H59_3 0.9500 . ?
C60_3 H60_3 0.9500 . ?
N8_4 C61_4 1.125(5) . ?
C61_4 C62_4 1.432(6) . ?
C62_4 H62a_4 0.9800 . ?
C62_4 H62b_4 0.9800 . ?
C62_4 H62c_4 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
N3_1 Fe1_1 N2_1 83.40(10) . . ?
N4_1 Fe1_1 N2_1 95.52(10) . . ?
N4_1 Fe1_1 N3_1 178.83(10) . . ?
N5_1 Fe1_1 N2_1 177.55(10) . . ?
N5_1 Fe1_1 N3_1 97.92(10) . . ?
N5_1 Fe1_1 N4_1 83.14(10) . . ?
N6_1 Fe1_1 N2_1 88.61(10) . . ?
N6_1 Fe1_1 N3_1 88.40(9) . . ?
N6_1 Fe1_1 N4_1 91.14(9) . . ?
N6_1 Fe1_1 N5_1 89.38(9) . . ?
N7_1 Fe1_1 N2_1 88.28(9) . . ?
N7_1 Fe1_1 N3_1 93.48(9) . . ?
N7_1 Fe1_1 N4_1 86.93(9) . . ?
N7_1 Fe1_1 N5_1 93.68(9) . . ?
N7_1 Fe1_1 N6_1 176.16(10) . . ?
B1_1 O1_1 N3_1 116.60(19) . . ?
B1_1 O2_1 N5_1 115.70(19) . . ?
C7_1 N1_1 C1_1 114.9(2) . . ?
C14_1 N1_1 C1_1 115.1(2) . . ?
C14_1 N1_1 C7_1 129.6(2) . . ?
C14_1 N2_1 Fe1_1 126.5(2) . . ?
C18_1 N2_1 Fe1_1 112.73(19) . . ?
C18_1 N2_1 C14_1 120.7(2) . . ?
O1_1 N3_1 Fe1_1 125.52(16) . . ?
C19_1 N3_1 Fe1_1 117.15(19) . . ?
C19_1 N3_1 O1_1 116.9(2) . . ?
C7_1 N4_1 Fe1_1 126.8(2) . . ?
C11_1 N4_1 Fe1_1 113.26(19) . . ?
C11_1 N4_1 C7_1 119.8(2) . . ?
O2_1 N5_1 Fe1_1 124.11(16) . . ?
C12_1 N5_1 Fe1_1 118.0(2) . . ?
C12_1 N5_1 O2_1 117.5(2) . . ?
C23_1 N6_1 Fe1_1 176.3(2) . . ?
C21_1 N7_1 Fe1_1 173.7(2) . . ?
C2_1 C1_1 N1_1 118.2(3) . . ?
C6_1 C1_1 N1_1 120.4(3) . . ?
C6_1 C1_1 C2_1 121.5(3) . . ?
C3_1 C2_1 C1_1 118.8(4) . . ?
H2_1 C2_1 C1_1 120.6(2) . . ?
H2_1 C2_1 C3_1 120.6(3) . . ?
C4_1 C3_1 C2_1 119.5(4) . . ?
H3_1 C3_1 C2_1 120.2(3) . . ?
H3_1 C3_1 C4_1 120.2(3) . . ?
C5_1 C4_1 C3_1 121.0(4) . . ?
H4_1 C4_1 C3_1 119.5(3) . . ?
H4_1 C4_1 C5_1 119.5(2) . . ?
C6_1 C5_1 C4_1 119.8(4) . . ?
H5_1 C5_1 C4_1 120.1(2) . . ?
H5_1 C5_1 C6_1 120.1(2) . . ?
C5_1 C6_1 C1_1 119.3(4) . . ?
H6_1 C6_1 C1_1 120.3(2) . . ?
H6_1 C6_1 C5_1 120.3(2) . . ?
N4_1 C7_1 N1_1 120.0(3) . . ?
C8_1 C7_1 N1_1 119.7(3) . . ?
C8_1 C7_1 N4_1 120.2(3) . . ?
C9_1 C8_1 C7_1 119.4(3) . . ?
H8_1 C8_1 C7_1 120.30(18) . . ?
H8_1 C8_1 C9_1 120.30(18) . . ?
C10_1 C9_1 C8_1 120.2(3) . . ?
H9_1 C9_1 C8_1 119.90(18) . . ?
H9_1 C9_1 C10_1 119.90(17) . . ?
C11_1 C10_1 C9_1 118.4(3) . . ?
H10_1 C10_1 C9_1 120.82(17) . . ?
H10_1 C10_1 C11_1 120.82(18) . . ?
C10_1 C11_1 N4_1 121.9(3) . . ?
C12_1 C11_1 N4_1 113.6(2) . . ?
C12_1 C11_1 C10_1 124.4(3) . . ?
C11_1 C12_1 N5_1 111.9(2) . . ?
C13_1 C12_1 N5_1 125.2(3) . . ?
C13_1 C12_1 C11_1 122.9(2) . . ?
H13a_1 C13_1 C12_1 109.5 . . ?
H13b_1 C13_1 C12_1 109.5 . . ?
H13b_1 C13_1 H13a_1 109.5 . . ?
H13c_1 C13_1 C12_1 109.5 . . ?
H13c_1 C13_1 H13a_1 109.5 . . ?
H13c_1 C13_1 H13b_1 109.5 . . ?
N2_1 C14_1 N1_1 120.6(3) . . ?
C15_1 C14_1 N1_1 119.3(3) . . ?
C15_1 C14_1 N2_1 120.1(3) . . ?
C16_1 C15_1 C14_1 119.2(3) . . ?
H15_1 C15_1 C14_1 120.39(18) . . ?
H15_1 C15_1 C16_1 120.39(19) . . ?
C17_1 C16_1 C15_1 120.7(3) . . ?
H16_1 C16_1 C15_1 119.66(19) . . ?
H16_1 C16_1 C17_1 119.66(18) . . ?
C18_1 C17_1 C16_1 117.8(3) . . ?
H17_1 C17_1 C16_1 121.10(18) . . ?
H17_1 C17_1 C18_1 121.10(17) . . ?
C17_1 C18_1 N2_1 121.4(3) . . ?
C19_1 C18_1 N2_1 113.8(2) . . ?
C19_1 C18_1 C17_1 124.8(3) . . ?
C18_1 C19_1 N3_1 112.6(2) . . ?
C20_1 C19_1 N3_1 124.4(3) . . ?
C20_1 C19_1 C18_1 123.0(2) . . ?
H20a_1 C20_1 C19_1 109.5 . . ?
H20b_1 C20_1 C19_1 109.5 . . ?
H20b_1 C20_1 H20a_1 109.5 . . ?
H20c_1 C20_1 C19_1 109.5 . . ?
H20c_1 C20_1 H20a_1 109.5 . . ?
H20c_1 C20_1 H20b_1 109.5 . . ?
C22_1 C21_1 N7_1 178.8(3) . . ?
H22a_1 C22_1 C21_1 109.5 . . ?
H22b_1 C22_1 C21_1 109.5 . . ?
H22b_1 C22_1 H22a_1 109.5 . . ?
H22c_1 C22_1 C21_1 109.5 . . ?
H22c_1 C22_1 H22a_1 109.5 . . ?
H22c_1 C22_1 H22b_1 109.5 . . ?
C24_1 C23_1 N6_1 179.2(3) . . ?
H24a_1 C24_1 C23_1 109.5 . . ?
H24b_1 C24_1 C23_1 109.5 . . ?
H24b_1 C24_1 H24a_1 109.5 . . ?
H24c_1 C24_1 C23_1 109.5 . . ?
H24c_1 C24_1 H24a_1 109.5 . . ?
H24c_1 C24_1 H24b_1 109.5 . . ?
C30_1 C25_1 C26_1 117.1(3) . . ?
B1_1 C25_1 C26_1 119.2(3) . . ?
B1_1 C25_1 C30_1 123.7(2) . . ?
C27_1 C26_1 C25_1 121.9(3) . . ?
H26_1 C26_1 C25_1 119.03(17) . . ?
H26_1 C26_1 C27_1 119.03(18) . . ?
C28_1 C27_1 C26_1 119.6(3) . . ?
H27_1 C27_1 C26_1 120.20(18) . . ?
H27_1 C27_1 C28_1 120.20(18) . . ?
C29_1 C28_1 C27_1 119.9(3) . . ?
H28_1 C28_1 C27_1 120.06(18) . . ?
H28_1 C28_1 C29_1 120.06(19) . . ?
C30_1 C29_1 C28_1 119.8(3) . . ?
H29_1 C29_1 C28_1 120.12(19) . . ?
H29_1 C29_1 C30_1 120.12(18) . . ?
C29_1 C30_1 C25_1 121.7(3) . . ?
H30_1 C30_1 C25_1 119.16(16) . . ?
H30_1 C30_1 C29_1 119.16(18) . . ?
C36_1 C31_1 C32_1 116.3(3) . . ?
B1_1 C31_1 C32_1 121.7(2) . . ?
B1_1 C31_1 C36_1 122.0(2) . . ?
C33_1 C32_1 C31_1 122.4(3) . . ?
H32_1 C32_1 C31_1 118.79(16) . . ?
H32_1 C32_1 C33_1 118.79(18) . . ?
C34_1 C33_1 C32_1 119.5(3) . . ?
H33_1 C33_1 C32_1 120.23(18) . . ?
H33_1 C33_1 C34_1 120.23(18) . . ?
C35_1 C34_1 C33_1 119.5(3) . . ?
H34_1 C34_1 C33_1 120.23(18) . . ?
H34_1 C34_1 C35_1 120.23(18) . . ?
C36_1 C35_1 C34_1 120.1(3) . . ?
H35_1 C35_1 C34_1 119.93(18) . . ?
H35_1 C35_1 C36_1 119.93(18) . . ?
C35_1 C36_1 C31_1 122.1(3) . . ?
H36_1 C36_1 C31_1 118.96(16) . . ?
H36_1 C36_1 C35_1 118.96(18) . . ?
O2_1 B1_1 O1_1 112.7(2) . . ?
C25_1 B1_1 O1_1 102.8(2) . . ?
C25_1 B1_1 O2_1 103.0(2) . . ?
C31_1 B1_1 O1_1 110.7(2) . . ?
C31_1 B1_1 O2_1 111.4(2) . . ?
C31_1 B1_1 C25_1 115.8(2) . . ?
C42_3 C37_3 C38_3 115.5(3) . . ?
B2_3 C37_3 C38_3 124.0(3) . . ?
B2_3 C37_3 C42_3 120.4(3) . . ?
C39_3 C38_3 C37_3 122.3(3) . . ?
H38_3 C38_3 C37_3 118.85(17) . . ?
H38_3 C38_3 C39_3 118.8(2) . . ?
C40_3 C39_3 C38_3 120.2(3) . . ?
H39_3 C39_3 C38_3 119.9(2) . . ?
H39_3 C39_3 C40_3 119.92(19) . . ?
C41_3 C40_3 C39_3 119.1(3) . . ?
H40_3 C40_3 C39_3 120.47(19) . . ?
H40_3 C40_3 C41_3 120.47(19) . . ?
C42_3 C41_3 C40_3 120.5(3) . . ?
H41_3 C41_3 C40_3 119.77(19) . . ?
H41_3 C41_3 C42_3 119.8(2) . . ?
C41_3 C42_3 C37_3 122.5(3) . . ?
H42_3 C42_3 C37_3 118.75(17) . . ?
H42_3 C42_3 C41_3 118.7(2) . . ?
C48_3 C43_3 C44_3 115.3(3) . . ?
B2_3 C43_3 C44_3 125.6(2) . . ?
B2_3 C43_3 C48_3 118.8(2) . . ?
C45_3 C44_3 C43_3 122.5(3) . . ?
H44_3 C44_3 C43_3 118.73(16) . . ?
H44_3 C44_3 C45_3 118.73(18) . . ?
C46_3 C45_3 C44_3 120.4(3) . . ?
H45_3 C45_3 C44_3 119.82(18) . . ?
H45_3 C45_3 C46_3 119.82(18) . . ?
C47_3 C46_3 C45_3 118.8(3) . . ?
H46_3 C46_3 C45_3 120.61(18) . . ?
H46_3 C46_3 C47_3 120.61(17) . . ?
C48_3 C47_3 C46_3 120.4(3) . . ?
H47_3 C47_3 C46_3 119.81(17) . . ?
H47_3 C47_3 C48_3 119.81(18) . . ?
C47_3 C48_3 C43_3 122.7(3) . . ?
H48_3 C48_3 C43_3 118.67(17) . . ?
H48_3 C48_3 C47_3 118.67(18) . . ?
C54_3 C49_3 C50_3 115.0(3) . . ?
B2_3 C49_3 C50_3 121.5(3) . . ?
B2_3 C49_3 C54_3 123.0(3) . . ?
C51_3 C50_3 C49_3 122.5(3) . . ?
H50_3 C50_3 C49_3 118.74(18) . . ?
H50_3 C50_3 C51_3 118.7(2) . . ?
C52_3 C51_3 C50_3 120.3(3) . . ?
H51_3 C51_3 C50_3 119.8(2) . . ?
H51_3 C51_3 C52_3 119.8(2) . . ?
C53_3 C52_3 C51_3 118.6(3) . . ?
H52_3 C52_3 C51_3 120.7(2) . . ?
H52_3 C52_3 C53_3 120.7(2) . . ?
C54_3 C53_3 C52_3 121.0(3) . . ?
H53_3 C53_3 C52_3 119.5(2) . . ?
H53_3 C53_3 C54_3 119.5(2) . . ?
C53_3 C54_3 C49_3 122.6(3) . . ?
H54_3 C54_3 C49_3 118.71(18) . . ?
H54_3 C54_3 C53_3 118.7(2) . . ?
C60_3 C55_3 C56_3 114.9(3) . . ?
B2_3 C55_3 C56_3 121.7(3) . . ?
B2_3 C55_3 C60_3 123.0(2) . . ?
C57_3 C56_3 C55_3 123.0(3) . . ?
H56_3 C56_3 C55_3 118.49(17) . . ?
H56_3 C56_3 C57_3 118.49(18) . . ?
C58_3 C57_3 C56_3 120.6(3) . . ?
H57_3 C57_3 C56_3 119.70(18) . . ?
H57_3 C57_3 C58_3 119.70(17) . . ?
C59_3 C58_3 C57_3 118.5(3) . . ?
H58_3 C58_3 C57_3 120.77(17) . . ?
H58_3 C58_3 C59_3 120.77(18) . . ?
C60_3 C59_3 C58_3 120.2(3) . . ?
H59_3 C59_3 C58_3 119.91(18) . . ?
H59_3 C59_3 C60_3 119.91(18) . . ?
C59_3 C60_3 C55_3 122.7(3) . . ?
H60_3 C60_3 C55_3 118.64(16) . . ?
H60_3 C60_3 C59_3 118.64(18) . . ?
C43_3 B2_3 C37_3 103.6(2) . . ?
C49_3 B2_3 C37_3 113.4(2) . . ?
C49_3 B2_3 C43_3 110.6(2) . . ?
C55_3 B2_3 C37_3 111.3(2) . . ?
C55_3 B2_3 C43_3 114.6(2) . . ?
C55_3 B2_3 C49_3 103.7(2) . . ?
C62_4 C61_4 N8_4 178.9(4) . . ?
H62a_4 C62_4 C61_4 109.5 . . ?
H62b_4 C62_4 C61_4 109.5 . . ?
H62b_4 C62_4 H62a_4 109.5 . . ?
H62c_4 C62_4 C61_4 109.5 . . ?
H62c_4 C62_4 H62a_4 109.5 . . ?
H62c_4 C62_4 H62b_4 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1_1 N2_1 C14_1 N1_1 5.0(2) . . . . ?
Fe1_1 N2_1 C14_1 C15_1 -175.7(3) . . . . ?
Fe1_1 N2_1 C18_1 C17_1 175.3(2) . . . . ?
Fe1_1 N2_1 C18_1 C19_1 -4.93(19) . . . . ?
Fe1_1 N3_1 O1_1 B1_1 -26.5(2) . . . . ?
Fe1_1 N3_1 C19_1 C18_1 1.18(19) . . . . ?
Fe1_1 N3_1 C19_1 C20_1 -179.70(19) . . . . ?
Fe1_1 N4_1 C7_1 N1_1 0.8(2) . . . . ?
Fe1_1 N4_1 C7_1 C8_1 -177.8(2) . . . . ?
Fe1_1 N4_1 C11_1 C10_1 177.97(18) . . . . ?
Fe1_1 N4_1 C11_1 C12_1 -2.03(19) . . . . ?
Fe1_1 N5_1 O2_1 B1_1 35.7(2) . . . . ?
Fe1_1 N5_1 C12_1 C11_1 -1.43(19) . . . . ?
Fe1_1 N5_1 C12_1 C13_1 178.99(19) . . . . ?
O1_1 N3_1 C19_1 C18_1 174.5(2) . . . . ?
O1_1 N3_1 C19_1 C20_1 -6.3(3) . . . . ?
O1_1 B1_1 O2_1 N5_1 -60.6(2) . . . . ?
O1_1 B1_1 C25_1 C26_1 -51.5(2) . . . . ?
O1_1 B1_1 C25_1 C30_1 129.4(2) . . . . ?
O1_1 B1_1 C31_1 C32_1 154.0(2) . . . . ?
O1_1 B1_1 C31_1 C36_1 -29.3(3) . . . . ?
O2_1 N5_1 C12_1 C11_1 -174.5(2) . . . . ?
O2_1 N5_1 C12_1 C13_1 5.9(3) . . . . ?
O2_1 B1_1 C25_1 C26_1 65.8(2) . . . . ?
O2_1 B1_1 C25_1 C30_1 -113.3(2) . . . . ?
O2_1 B1_1 C31_1 C32_1 27.8(3) . . . . ?
O2_1 B1_1 C31_1 C36_1 -155.6(2) . . . . ?
N1_1 C1_1 C2_1 C3_1 -179.9(4) . . . . ?
N1_1 C1_1 C6_1 C5_1 179.0(3) . . . . ?
N1_1 C7_1 N4_1 C11_1 176.2(2) . . . . ?
N1_1 C7_1 C8_1 C9_1 -177.8(3) . . . . ?
N1_1 C14_1 N2_1 C18_1 -177.7(2) . . . . ?
N1_1 C14_1 C15_1 C16_1 179.9(3) . . . . ?
N2_1 C14_1 C15_1 C16_1 0.5(4) . . . . ?
N2_1 C18_1 C17_1 C16_1 0.9(3) . . . . ?
N2_1 C18_1 C19_1 N3_1 2.5(3) . . . . ?
N2_1 C18_1 C19_1 C20_1 -176.6(2) . . . . ?
N3_1 C19_1 C18_1 C17_1 -177.7(2) . . . . ?
N4_1 C7_1 C8_1 C9_1 0.8(3) . . . . ?
N4_1 C11_1 C10_1 C9_1 0.1(3) . . . . ?
N4_1 C11_1 C12_1 N5_1 2.2(3) . . . . ?
N4_1 C11_1 C12_1 C13_1 -178.2(2) . . . . ?
N5_1 C12_1 C11_1 C10_1 -177.8(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.1(5) . . . . ?
C1_1 C6_1 C5_1 C4_1 1.5(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.2(7) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.1(7) . . . . ?
C7_1 C8_1 C9_1 C10_1 1.3(3) . . . . ?
C8_1 C9_1 C10_1 C11_1 -1.7(3) . . . . ?
C9_1 C10_1 C11_1 C12_1 -179.9(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 1.8(3) . . . . ?
C14_1 C15_1 C16_1 C17_1 -2.0(4) . . . . ?
C15_1 C16_1 C17_1 C18_1 1.3(4) . . . . ?
C16_1 C17_1 C18_1 C19_1 -178.9(3) . . . . ?
C17_1 C18_1 C19_1 C20_1 3.2(3) . . . . ?
C25_1 C26_1 C27_1 C28_1 0.6(3) . . . . ?
C25_1 C30_1 C29_1 C28_1 -0.5(3) . . . . ?
C25_1 B1_1 C31_1 C32_1 -89.5(3) . . . . ?
C25_1 B1_1 C31_1 C36_1 87.2(3) . . . . ?
C26_1 C27_1 C28_1 C29_1 0.0(3) . . . . ?
C27_1 C28_1 C29_1 C30_1 -0.1(4) . . . . ?
C31_1 C32_1 C33_1 C34_1 -1.0(4) . . . . ?
C31_1 C36_1 C35_1 C34_1 -0.3(3) . . . . ?
C32_1 C33_1 C34_1 C35_1 0.4(4) . . . . ?
C33_1 C34_1 C35_1 C36_1 0.2(4) . . . . ?
C37_3 C38_3 C39_3 C40_3 1.3(4) . . . . ?
C37_3 C42_3 C41_3 C40_3 -0.2(3) . . . . ?
C37_3 B2_3 C43_3 C44_3 -101.0(2) . . . . ?
C37_3 B2_3 C43_3 C48_3 72.6(2) . . . . ?
C37_3 B2_3 C49_3 C50_3 -151.8(2) . . . . ?
C37_3 B2_3 C49_3 C54_3 37.0(3) . . . . ?
C37_3 B2_3 C55_3 C56_3 -33.9(3) . . . . ?
C37_3 B2_3 C55_3 C60_3 153.7(2) . . . . ?
C38_3 C39_3 C40_3 C41_3 -1.2(4) . . . . ?
C39_3 C40_3 C41_3 C42_3 0.7(4) . . . . ?
C43_3 C44_3 C45_3 C46_3 -1.0(3) . . . . ?
C43_3 C48_3 C47_3 C46_3 -0.9(3) . . . . ?
C43_3 B2_3 C49_3 C50_3 -35.9(3) . . . . ?
C43_3 B2_3 C49_3 C54_3 152.8(2) . . . . ?
C43_3 B2_3 C55_3 C56_3 -151.0(2) . . . . ?
C43_3 B2_3 C55_3 C60_3 36.6(3) . . . . ?
C44_3 C45_3 C46_3 C47_3 0.9(3) . . . . ?
C45_3 C46_3 C47_3 C48_3 0.1(3) . . . . ?
C49_3 C50_3 C51_3 C52_3 -0.8(4) . . . . ?
C49_3 C54_3 C53_3 C52_3 -1.3(4) . . . . ?
C49_3 B2_3 C55_3 C56_3 88.3(2) . . . . ?
C49_3 B2_3 C55_3 C60_3 -84.1(3) . . . . ?
C50_3 C51_3 C52_3 C53_3 0.8(4) . . . . ?
C51_3 C52_3 C53_3 C54_3 0.3(4) . . . . ?
C55_3 C56_3 C57_3 C58_3 -0.3(4) . . . . ?
C55_3 C60_3 C59_3 C58_3 -2.3(4) . . . . ?
C56_3 C57_3 C58_3 C59_3 1.3(4) . . . . ?
C57_3 C58_3 C59_3 C60_3 -0.1(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 0.500 -0.665 -0.113 908.2 180.8 ?


_olex2_submission_special_instructions 'No special instructions were received'
