# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_rr_fe_bpz_0m
_database_code_depnum_ccdc_archive 'CCDC 1874397'
loop_
_audit_author_name
_audit_author_address
'Kapil Tomar'
;IIT Kanpur, Kanpur, India
India
;
_audit_update_record             
;
2018-10-21 deposited with the CCDC.	2019-02-15 downloaded from the CCDC.
;
_audit_creation_date             2018-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H19 Fe2 N3 O11'
_chemical_formula_sum            'C18 H18 Fe2 N3 O11'
_chemical_formula_weight         564.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.03(2)
_cell_length_b                   18.120(11)
_cell_length_c                   14.060(10)
_cell_angle_alpha                90
_cell_angle_beta                 113.699(14)
_cell_angle_gamma                90
_cell_volume                     6773(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    105
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_unetI/netI     0.1350
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14973
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.475
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3152
_reflns_number_total             5759
_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       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5759
_refine_ls_number_restraints     301
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      0.949
_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)+(0.0982P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.2112
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H3A-O3
 0.87 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Rotating group:
 O5(H5A,H5B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), N2(H2), C13(H13), C20(H20)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.18033(3) 0.46021(4) 0.35492(7) 0.0354(3) Uani 1 1 d . U . . .
Fe2 Fe 0.26347(3) 0.50326(4) 0.25507(7) 0.0329(3) Uani 1 1 d . U . . .
O1 O 0.26595(17) 0.5943(2) 0.3468(4) 0.0468(12) Uani 1 1 d . U . . .
O2 O 0.20929(15) 0.5641(2) 0.4124(3) 0.0371(10) Uani 1 1 d . U . . .
C2 C 0.2461(2) 0.6800(3) 0.4532(5) 0.0306(13) Uani 1 1 d . U . . .
C3 C 0.2603(2) 0.7413(3) 0.4122(5) 0.0325(14) Uani 1 1 d . U . . .
H3 H 0.267825 0.735496 0.354206 0.039 Uiso 1 1 calc R . . . .
C1 C 0.2414(2) 0.6071(3) 0.4022(5) 0.0347(14) Uani 1 1 d . U . . .
C4 C 0.2363(2) 0.6875(3) 0.5434(4) 0.0248(13) Uani 1 1 d . U . . .
O3 O 0.17992(16) 0.4931(2) 0.2027(3) 0.0373(10) Uani 1 1 d D U . . .
O4 O 0.19708(18) 0.4330(2) 0.5103(4) 0.0451(12) Uani 1 1 d . U . . .
O5 O 0.34359(16) 0.4895(2) 0.3242(4) 0.0490(12) Uani 1 1 d . U . . .
H5A H 0.355410 0.489556 0.277340 0.074 Uiso 1 1 d GR . . . .
H5B H 0.350483 0.448183 0.356429 0.074 Uiso 1 1 d GR . . . .
O6 O 0.25670(15) 0.4277(2) 0.3723(3) 0.0372(10) Uani 1 1 d . U . . .
O16 O 0.32590(18) 0.3618(2) 0.4020(5) 0.0616(16) Uani 1 1 d . U . . .
C5 C 0.2848(2) 0.3699(3) 0.4101(5) 0.0362(15) Uani 1 1 d . U . . .
O8 O 0.17767(16) 0.3838(2) 0.0825(4) 0.0399(11) Uani 1 1 d . U . . .
O7 O 0.25946(16) 0.4136(2) 0.1587(3) 0.0391(11) Uani 1 1 d . U . . .
C7 C 0.2233(2) 0.3760(3) 0.0986(5) 0.0327(14) Uani 1 1 d . U . . .
N2 N 0.1053(2) 0.5613(3) 0.3949(4) 0.0450(14) Uani 1 1 d . U . . .
H2 H 0.130684 0.577487 0.447539 0.054 Uiso 1 1 calc R . . . .
N1 N 0.1081(2) 0.5090(3) 0.3274(5) 0.0487(14) Uani 1 1 d . U . . .
C10 C 0.0270(2) 0.5458(4) 0.2760(6) 0.0456(16) Uani 1 1 d . U . . .
C11 C 0.0573(2) 0.5844(4) 0.3683(6) 0.0441(16) Uani 1 1 d . U . . .
C9 C 0.0607(3) 0.4992(4) 0.2545(6) 0.0487(17) Uani 1 1 d . U . . .
C8 C 0.0484(3) 0.4485(5) 0.1641(7) 0.087(3) Uani 1 1 d . U . . .
H8A H 0.078237 0.439149 0.152242 0.130 Uiso 1 1 calc GR . . . .
H8B H 0.023411 0.470904 0.103446 0.130 Uiso 1 1 calc GR . . . .
H8C H 0.035718 0.402825 0.178411 0.130 Uiso 1 1 calc GR . . . .
C12 C 0.0440(3) 0.6447(5) 0.4214(7) 0.075(3) Uani 1 1 d . U . . .
H12A H 0.056159 0.633828 0.494204 0.113 Uiso 1 1 calc GR . . . .
H12B H 0.008102 0.650180 0.393234 0.113 Uiso 1 1 calc GR . . . .
H12C H 0.059031 0.689643 0.411567 0.113 Uiso 1 1 calc GR . . . .
O9 O 0.15257(18) 0.3567(2) 0.2959(4) 0.0579(14) Uani 1 1 d . U . . .
N3 N 0.1296(3) 0.2368(3) 0.2757(6) 0.073(2) Uani 1 1 d . U . . .
C13 C 0.1400(3) 0.3029(4) 0.3244(7) 0.073(2) Uani 1 1 d . U . . .
H13 H 0.136693 0.305795 0.387473 0.088 Uiso 1 1 calc R . . . .
C16 C 0.1157(5) 0.1741(6) 0.3216(12) 0.148(5) Uani 1 1 d . U . . .
H16A H 0.131184 0.130398 0.309105 0.221 Uiso 1 1 calc GR . . . .
H16B H 0.079842 0.168387 0.291208 0.221 Uiso 1 1 calc GR . . . .
H16C H 0.126989 0.181668 0.395084 0.221 Uiso 1 1 calc GR . . . .
C15 C 0.1357(4) 0.2245(7) 0.1826(9) 0.114(4) Uani 1 1 d . U . . .
H15A H 0.103909 0.211390 0.128582 0.171 Uiso 1 1 calc GR . . . .
H15B H 0.159272 0.185021 0.192401 0.171 Uiso 1 1 calc GR . . . .
H15C H 0.148151 0.268569 0.163258 0.171 Uiso 1 1 calc GR . . . .
O10 O 0.26817(18) 0.5815(2) 0.1503(4) 0.0477(12) Uani 1 1 d . U . . .
C18 C 0.2438(2) 0.6774(3) 0.0284(5) 0.0360(15) Uani 1 1 d . U . . .
C19 C 0.2649(2) 0.6901(3) -0.0455(5) 0.0296(13) Uani 1 1 d . U . . .
C17 C 0.2361(3) 0.6018(3) 0.0641(5) 0.0374(15) Uani 1 1 d . U . . .
C20 C 0.2286(2) 0.7361(3) 0.0684(5) 0.0335(15) Uani 1 1 d . U . . .
H20 H 0.212956 0.727025 0.113423 0.040 Uiso 1 1 calc R . . . .
H3A H 0.1561(16) 0.525(3) 0.165(4) 0.042(19) Uiso 1 1 d 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 O2 2.088(4) . ?
Fe1 O3 2.217(5) . ?
Fe1 O4 2.098(5) . ?
Fe1 O6 2.211(4) . ?
Fe1 N1 2.164(6) . ?
Fe1 O9 2.078(5) . ?
Fe2 O1 2.077(4) . ?
Fe2 O3 2.242(5) . ?
Fe2 O5 2.145(5) . ?
Fe2 O6 2.212(4) . ?
Fe2 O7 2.088(4) . ?
Fe2 O10 2.088(4) . ?
O1 C1 1.272(7) . ?
O2 C1 1.266(7) . ?
C2 C3 1.389(7) . ?
C2 C1 1.483(8) . ?
C2 C4 1.412(8) . ?
C3 C4 1.420(7) 7_566 ?
C4 C3 1.420(7) 7_566 ?
C4 C7 1.518(8) 6_566 ?
O4 C17 1.250(8) 6_566 ?
O6 C5 1.303(7) . ?
O16 C5 1.251(7) . ?
C5 C19 1.481(8) 6_566 ?
O8 C7 1.260(7) . ?
O7 C7 1.251(7) . ?
C7 C4 1.518(8) 6_565 ?
N2 N1 1.367(7) . ?
N2 C11 1.355(8) . ?
N1 C9 1.356(9) . ?
C10 C10 1.441(13) 2 ?
C10 C11 1.423(9) . ?
C10 C9 1.414(9) . ?
C11 C12 1.459(9) . ?
C9 C8 1.491(10) . ?
O9 C13 1.169(9) . ?
N3 C13 1.352(10) . ?
N3 C16 1.442(11) . ?
N3 C15 1.409(11) . ?
O10 C17 1.250(8) . ?
C18 C19 1.421(8) . ?
C18 C17 1.507(8) . ?
C18 C20 1.358(8) . ?
C19 C5 1.481(8) 6_565 ?
C19 C20 1.406(7) 7_565 ?
C17 O4 1.250(8) 6_565 ?
C20 C19 1.406(7) 7_565 ?

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
O2 Fe1 O3 88.65(16) . . ?
O2 Fe1 O4 85.39(17) . . ?
O2 Fe1 O6 88.17(15) . . ?
O2 Fe1 N1 84.91(19) . . ?
O4 Fe1 O3 167.91(18) . . ?
O4 Fe1 O6 91.15(17) . . ?
O4 Fe1 N1 94.9(2) . . ?
O6 Fe1 O3 78.14(16) . . ?
N1 Fe1 O3 95.1(2) . . ?
N1 Fe1 O6 170.43(18) . . ?
O9 Fe1 O2 178.70(18) . . ?
O9 Fe1 O3 90.37(19) . . ?
O9 Fe1 O4 95.43(19) . . ?
O9 Fe1 O6 90.80(17) . . ?
O9 Fe1 N1 96.0(2) . . ?
O1 Fe2 O3 91.81(16) . . ?
O1 Fe2 O5 92.90(18) . . ?
O1 Fe2 O6 91.18(17) . . ?
O1 Fe2 O7 178.17(19) . . ?
O1 Fe2 O10 84.43(18) . . ?
O5 Fe2 O3 166.58(16) . . ?
O5 Fe2 O6 89.74(17) . . ?
O6 Fe2 O3 77.60(15) . . ?
O7 Fe2 O3 87.28(16) . . ?
O7 Fe2 O5 88.33(17) . . ?
O7 Fe2 O6 90.18(17) . . ?
O7 Fe2 O10 94.19(18) . . ?
O10 Fe2 O3 101.12(18) . . ?
O10 Fe2 O5 91.84(18) . . ?
O10 Fe2 O6 175.40(16) . . ?
C1 O1 Fe2 129.6(4) . . ?
C1 O2 Fe1 135.3(4) . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 C4 119.8(5) . . ?
C4 C2 C1 120.5(5) . . ?
C2 C3 C4 121.5(5) . 7_566 ?
O1 C1 C2 119.6(5) . . ?
O2 C1 O1 125.3(5) . . ?
O2 C1 C2 114.9(5) . . ?
C2 C4 C3 118.6(5) . 7_566 ?
C2 C4 C7 124.5(5) . 6_566 ?
C3 C4 C7 116.9(5) 7_566 6_566 ?
Fe1 O3 Fe2 96.88(17) . . ?
C17 O4 Fe1 121.5(4) 6_566 . ?
Fe1 O6 Fe2 97.94(16) . . ?
C5 O6 Fe1 134.1(4) . . ?
C5 O6 Fe2 125.0(4) . . ?
O6 C5 C19 118.3(5) . 6_566 ?
O16 C5 O6 121.4(5) . . ?
O16 C5 C19 120.0(5) . 6_566 ?
C7 O7 Fe2 132.4(4) . . ?
O8 C7 C4 116.8(5) . 6_565 ?
O7 C7 C4 116.5(5) . 6_565 ?
O7 C7 O8 126.6(6) . . ?
C11 N2 N1 111.3(5) . . ?
N2 N1 Fe1 118.9(4) . . ?
C9 N1 Fe1 134.2(5) . . ?
C9 N1 N2 106.9(5) . . ?
C11 C10 C10 127.6(6) . 2 ?
C9 C10 C10 126.7(6) . 2 ?
C9 C10 C11 105.2(6) . . ?
N2 C11 C10 106.8(5) . . ?
N2 C11 C12 122.9(7) . . ?
C10 C11 C12 129.8(7) . . ?
N1 C9 C10 109.8(6) . . ?
N1 C9 C8 123.2(6) . . ?
C10 C9 C8 127.0(7) . . ?
C13 O9 Fe1 137.8(6) . . ?
C13 N3 C16 121.1(9) . . ?
C13 N3 C15 121.7(8) . . ?
C15 N3 C16 117.0(9) . . ?
O9 C13 N3 127.0(9) . . ?
C17 O10 Fe2 130.4(4) . . ?
C19 C18 C17 123.8(5) . . ?
C20 C18 C19 118.9(5) . . ?
C20 C18 C17 117.3(5) . . ?
C18 C19 C5 123.0(5) . 6_565 ?
C20 C19 C5 119.4(5) 7_565 6_565 ?
C20 C19 C18 117.3(5) 7_565 . ?
O4 C17 C18 118.5(6) 6_565 . ?
O10 C17 O4 125.4(6) . 6_565 ?
O10 C17 C18 115.9(6) . . ?
C18 C20 C19 123.7(5) . 7_565 ?

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 O2 C1 O1 0.3(10) . . . . ?
Fe1 O2 C1 C2 174.9(4) . . . . ?
Fe1 O6 C5 O16 173.3(5) . . . . ?
Fe1 O6 C5 C19 -0.9(9) . . . 6_566 ?
Fe1 N1 C9 C10 178.7(5) . . . . ?
Fe1 N1 C9 C8 -3.7(12) . . . . ?
Fe1 O9 C13 N3 -169.5(6) . . . . ?
Fe2 O1 C1 O2 0.3(10) . . . . ?
Fe2 O1 C1 C2 -174.0(4) . . . . ?
Fe2 O6 C5 O16 17.4(9) . . . . ?
Fe2 O6 C5 C19 -156.7(4) . . . 6_566 ?
Fe2 O7 C7 C4 -178.2(3) . . . 6_565 ?
Fe2 O7 C7 O8 -1.2(9) . . . . ?
Fe2 O10 C17 O4 -17.7(9) . . . 6_565 ?
Fe2 O10 C17 C18 156.9(4) . . . . ?
C3 C2 C1 O1 24.3(9) . . . . ?
C3 C2 C1 O2 -150.6(6) . . . . ?
C3 C2 C4 C3 2.1(10) . . . 7_566 ?
C3 C2 C4 C7 -176.4(6) . . . 6_566 ?
C1 C2 C3 C4 178.0(5) . . . 7_566 ?
C1 C2 C4 C3 -178.1(5) . . . 7_566 ?
C1 C2 C4 C7 3.5(9) . . . 6_566 ?
C4 C2 C3 C4 -2.2(10) . . . 7_566 ?
C4 C2 C1 O1 -155.5(6) . . . . ?
C4 C2 C1 O2 29.6(8) . . . . ?
N2 N1 C9 C10 -0.2(8) . . . . ?
N2 N1 C9 C8 177.4(7) . . . . ?
N1 N2 C11 C10 -1.4(7) . . . . ?
N1 N2 C11 C12 -174.3(7) . . . . ?
C10 C10 C11 N2 173.0(6) 2 . . . ?
C10 C10 C11 C12 -14.7(12) 2 . . . ?
C10 C10 C9 N1 -172.5(7) 2 . . . ?
C10 C10 C9 C8 10.1(12) 2 . . . ?
C11 N2 N1 Fe1 -178.1(4) . . . . ?
C11 N2 N1 C9 1.0(7) . . . . ?
C11 C10 C9 N1 -0.6(8) . . . . ?
C11 C10 C9 C8 -178.1(8) . . . . ?
C9 C10 C11 N2 1.2(7) . . . . ?
C9 C10 C11 C12 173.5(8) . . . . ?
C16 N3 C13 O9 178.2(10) . . . . ?
C15 N3 C13 O9 3.4(15) . . . . ?
C19 C18 C17 O4 -84.2(8) . . . 6_565 ?
C19 C18 C17 O10 100.9(8) . . . . ?
C19 C18 C20 C19 -3.9(11) . . . 7_565 ?
C17 C18 C19 C5 -4.4(10) . . . 6_565 ?
C17 C18 C19 C20 -177.7(6) . . . 7_565 ?
C17 C18 C20 C19 177.4(6) . . . 7_565 ?
C20 C18 C19 C5 177.0(6) . . . 6_565 ?
C20 C18 C19 C20 3.6(10) . . . 7_565 ?
C20 C18 C17 O4 94.5(8) . . . 6_565 ?
C20 C18 C17 O10 -80.5(8) . . . . ?

_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 -0.670 1481.6 291.5 ?
2 0.500 0.500 -0.882 1481.6 291.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
