# 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 2017

####################################################################### 
# 
# 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_lp220-5
_database_code_depnum_ccdc_archive 'CCDC 1525801'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_audit_creation_date             2017-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H35 Fe N4 O3'
_chemical_formula_sum            'C35 H35 Fe N4 O3'
_chemical_formula_weight         615.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1275(3)
_cell_length_b                   15.4288(4)
_cell_length_c                   19.3778(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.679(2)
_cell_angle_gamma                90
_cell_volume                     2942.00(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29342
_cell_measurement_temperature    110
_cell_measurement_theta_max      71.74
_cell_measurement_theta_min      3.70
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.501
_exptl_absorpt_coefficient_mu    4.456
_exptl_absorpt_correction_T_max  0.597
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   X-AREA
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish black'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35699
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.298
_diffrn_reflns_theta_min         3.704
_diffrn_ambient_temperature      110.0
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3916
_reflns_number_total             5477
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      0.820
_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)+(0.0166P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0481
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C28(H28)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.43050(3) 0.84707(2) 0.52666(2) 0.01378(7) Uani 1 1 d . . . . .
O1 O 0.31268(11) 0.91407(7) 0.45037(6) 0.0162(2) Uani 1 1 d . . . . .
O2 O 0.28200(11) 0.77329(7) 0.52985(6) 0.0172(3) Uani 1 1 d . . . . .
O3 O 0.32455(17) 1.00128(10) 0.68882(8) 0.0553(5) Uani 1 1 d . . . . .
N1 N 0.49224(14) 0.79018(8) 0.43671(7) 0.0154(3) Uani 1 1 d . . . . .
N2 N 0.64205(14) 0.89227(8) 0.54002(7) 0.0168(3) Uani 1 1 d . . . . .
H2 H 0.641804 0.957075 0.540750 0.020 Uiso 1 1 calc R . . . .
N3 N 0.55044(14) 0.74314(8) 0.59175(7) 0.0146(3) Uani 1 1 d . . . . .
N4 N 0.42131(15) 0.93301(9) 0.60319(7) 0.0200(3) Uani 1 1 d . . . . .
C1 C 0.22582(17) 0.86963(10) 0.40011(8) 0.0147(4) Uani 1 1 d . . . . .
C2 C 0.08640(17) 0.89265(10) 0.38307(8) 0.0160(4) Uani 1 1 d . . . . .
C3 C -0.00549(16) 0.84522(11) 0.33325(8) 0.0171(3) Uani 1 1 d . . . . .
H3 H -0.098510 0.861672 0.322650 0.020 Uiso 1 1 calc R . . . .
C4 C 0.03274(17) 0.77396(10) 0.29775(8) 0.0166(4) Uani 1 1 d . . . . .
C5 C 0.16901(17) 0.75331(10) 0.31262(8) 0.0161(4) Uani 1 1 d . . . . .
H5 H 0.197929 0.706631 0.287793 0.019 Uiso 1 1 calc R . . . .
C6 C 0.26713(17) 0.79913(10) 0.36348(8) 0.0150(4) Uani 1 1 d . . . . .
C7 C 0.41044(17) 0.77543(10) 0.37553(8) 0.0146(4) Uani 1 1 d . . . . .
C8 C 0.46134(16) 0.73808(10) 0.31517(8) 0.0159(4) Uani 1 1 d . . . . .
C9 C 0.46819(16) 0.64891(12) 0.30637(8) 0.0205(4) Uani 1 1 d . . . . .
H9 H 0.436718 0.610828 0.337539 0.025 Uiso 1 1 calc R . . . .
C10 C 0.52099(18) 0.61555(12) 0.25206(9) 0.0243(4) Uani 1 1 d . . . . .
H10 H 0.525196 0.554593 0.245997 0.029 Uiso 1 1 calc R . . . .
C11 C 0.56726(18) 0.67030(12) 0.20696(9) 0.0262(4) Uani 1 1 d . . . . .
H11 H 0.604613 0.647152 0.170299 0.031 Uiso 1 1 calc R . . . .
C12 C 0.55939(18) 0.75907(12) 0.21499(9) 0.0263(4) Uani 1 1 d . . . . .
H12 H 0.590553 0.796847 0.183516 0.032 Uiso 1 1 calc R . . . .
C13 C 0.50629(17) 0.79298(11) 0.26872(9) 0.0213(4) Uani 1 1 d . . . . .
H13 H 0.500536 0.854002 0.273878 0.026 Uiso 1 1 calc R . . . .
C14 C 0.63913(17) 0.77977(11) 0.44800(9) 0.0174(4) Uani 1 1 d . . . . .
H14A H 0.663885 0.769478 0.402222 0.021 Uiso 1 1 calc R . . . .
H14B H 0.670908 0.729951 0.479785 0.021 Uiso 1 1 calc R . . . .
C15 C 0.70354(17) 0.86372(10) 0.48187(8) 0.0181(4) Uani 1 1 d . . . . .
H15A H 0.802271 0.854687 0.500754 0.022 Uiso 1 1 calc R . . . .
H15B H 0.691468 0.909636 0.445217 0.022 Uiso 1 1 calc R . . . .
C16 C 0.71423(17) 0.86141(10) 0.61105(8) 0.0189(4) Uani 1 1 d . . . . .
H16A H 0.679006 0.892257 0.647766 0.023 Uiso 1 1 calc R . . . .
H16B H 0.812240 0.874822 0.618808 0.023 Uiso 1 1 calc R . . . .
C17 C 0.69604(17) 0.76486(10) 0.61853(9) 0.0174(4) Uani 1 1 d . . . . .
H17A H 0.751205 0.732981 0.590986 0.021 Uiso 1 1 calc R . . . .
H17B H 0.726826 0.747740 0.669026 0.021 Uiso 1 1 calc R . . . .
C18 C 0.51273(16) 0.66381(10) 0.59799(8) 0.0134(3) Uani 1 1 d . . . . .
C19 C 0.61874(16) 0.59472(10) 0.62231(8) 0.0139(3) Uani 1 1 d . . . . .
C20 C 0.66311(17) 0.54676(10) 0.57122(9) 0.0175(4) Uani 1 1 d . . . . .
H20 H 0.621879 0.555297 0.522319 0.021 Uiso 1 1 calc R . . . .
C21 C 0.76674(18) 0.48678(11) 0.59108(10) 0.0225(4) Uani 1 1 d . . . . .
H21 H 0.795652 0.453881 0.555892 0.027 Uiso 1 1 calc R . . . .
C22 C 0.82837(18) 0.47468(11) 0.66228(10) 0.0222(4) Uani 1 1 d . . . . .
H22 H 0.901741 0.435073 0.675912 0.027 Uiso 1 1 calc R . . . .
C23 C 0.78289(18) 0.52024(11) 0.71317(9) 0.0213(4) Uani 1 1 d . . . . .
H23 H 0.823831 0.510925 0.762002 0.026 Uiso 1 1 calc R . . . .
C24 C 0.67771(17) 0.57971(10) 0.69381(9) 0.0181(4) Uani 1 1 d . . . . .
H24 H 0.645995 0.610148 0.729343 0.022 Uiso 1 1 calc R . . . .
C25 C 0.37022(16) 0.63710(10) 0.58182(8) 0.0138(3) Uani 1 1 d . . . . .
C26 C 0.33651(17) 0.55354(10) 0.60168(8) 0.0160(4) Uani 1 1 d . . . . .
H26 H 0.408113 0.514376 0.620962 0.019 Uiso 1 1 calc R . . . .
C27 C 0.20470(17) 0.52617(10) 0.59441(8) 0.0172(4) Uani 1 1 d . . . . .
C28 C 0.10072(17) 0.58485(10) 0.56509(8) 0.0176(4) Uani 1 1 d . . . . .
H28 H 0.008982 0.567320 0.559958 0.021 Uiso 1 1 calc R . . . .
C29 C 0.12649(16) 0.66696(10) 0.54342(8) 0.0151(4) Uani 1 1 d . . . . .
C30 C 0.26281(16) 0.69461(10) 0.55128(8) 0.0137(4) Uani 1 1 d . . . . .
C31 C 0.03966(18) 0.96393(11) 0.42403(9) 0.0221(4) Uani 1 1 d . . . . .
H31A H 0.064593 0.950061 0.474812 0.033 Uiso 1 1 calc GR . . . .
H31B H -0.059254 0.969920 0.408367 0.033 Uiso 1 1 calc GR . . . .
H31C H 0.083049 1.018461 0.415720 0.033 Uiso 1 1 calc GR . . . .
C32 C -0.07174(17) 0.72313(11) 0.24489(9) 0.0221(4) Uani 1 1 d . . . . .
H32A H -0.131362 0.692330 0.269757 0.033 Uiso 1 1 calc GR . . . .
H32B H -0.025802 0.681170 0.220610 0.033 Uiso 1 1 calc GR . . . .
H32C H -0.125991 0.762847 0.209918 0.033 Uiso 1 1 calc GR . . . .
C33 C 0.01413(17) 0.72937(11) 0.51218(10) 0.0217(4) Uani 1 1 d . . . . .
H33A H 0.027229 0.783352 0.539612 0.032 Uiso 1 1 calc GR . . . .
H33B H -0.073577 0.703693 0.513840 0.032 Uiso 1 1 calc GR . . . .
H33C H 0.015527 0.741726 0.462756 0.032 Uiso 1 1 calc GR . . . .
C34 C 0.17123(19) 0.43824(11) 0.61965(10) 0.0254(4) Uani 1 1 d . . . . .
H34A H 0.241579 0.396654 0.614749 0.038 Uiso 1 1 calc GR . . . .
H34B H 0.082984 0.419016 0.590985 0.038 Uiso 1 1 calc GR . . . .
H34C H 0.167358 0.441897 0.669624 0.038 Uiso 1 1 calc GR . . . .
C35 C 0.3703(2) 0.96472(11) 0.64459(10) 0.0277(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 O1 1.9605(11) . ?
Fe1 O2 1.8988(11) . ?
Fe1 N1 2.1715(13) . ?
Fe1 N2 2.2093(14) . ?
Fe1 N3 2.2165(13) . ?
Fe1 N4 2.0078(14) . ?
O1 C1 1.3368(18) . ?
O2 C30 1.3122(18) . ?
O3 C35 1.207(2) . ?
N1 C7 1.296(2) . ?
N1 C14 1.460(2) . ?
N2 H2 1.0000 . ?
N2 C15 1.478(2) . ?
N2 C16 1.476(2) . ?
N3 C17 1.481(2) . ?
N3 C18 1.296(2) . ?
N4 C35 1.160(2) . ?
C1 C2 1.417(2) . ?
C1 C6 1.415(2) . ?
C2 C3 1.382(2) . ?
C2 C31 1.497(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(2) . ?
C4 C5 1.379(2) . ?
C4 C32 1.507(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(2) . ?
C6 C7 1.461(2) . ?
C7 C8 1.500(2) . ?
C8 C9 1.390(2) . ?
C8 C13 1.389(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(2) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.527(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.512(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.507(2) . ?
C18 C25 1.462(2) . ?
C19 C20 1.393(2) . ?
C19 C24 1.392(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.410(2) . ?
C25 C30 1.420(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(2) . ?
C27 C28 1.403(2) . ?
C27 C34 1.508(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(2) . ?
C29 C30 1.418(2) . ?
C29 C33 1.504(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
O1 Fe1 N1 81.22(5) . . ?
O1 Fe1 N2 108.81(5) . . ?
O1 Fe1 N3 164.68(5) . . ?
O1 Fe1 N4 94.74(5) . . ?
O2 Fe1 O1 89.72(5) . . ?
O2 Fe1 N1 99.46(5) . . ?
O2 Fe1 N2 159.88(5) . . ?
O2 Fe1 N3 83.07(5) . . ?
O2 Fe1 N4 101.33(5) . . ?
N1 Fe1 N2 76.49(5) . . ?
N1 Fe1 N3 86.63(5) . . ?
N2 Fe1 N3 77.05(5) . . ?
N4 Fe1 N1 158.80(5) . . ?
N4 Fe1 N2 85.30(6) . . ?
N4 Fe1 N3 99.92(5) . . ?
C1 O1 Fe1 117.20(9) . . ?
C30 O2 Fe1 137.96(10) . . ?
C7 N1 Fe1 124.21(11) . . ?
C7 N1 C14 121.73(14) . . ?
C14 N1 Fe1 113.62(10) . . ?
Fe1 N2 H2 108.2 . . ?
C15 N2 Fe1 112.86(10) . . ?
C15 N2 H2 108.2 . . ?
C16 N2 Fe1 105.08(9) . . ?
C16 N2 H2 108.2 . . ?
C16 N2 C15 114.19(13) . . ?
C17 N3 Fe1 113.70(9) . . ?
C18 N3 Fe1 127.03(11) . . ?
C18 N3 C17 118.15(13) . . ?
C35 N4 Fe1 153.56(15) . . ?
O1 C1 C2 119.27(14) . . ?
O1 C1 C6 122.55(14) . . ?
C6 C1 C2 118.17(14) . . ?
C1 C2 C31 118.88(14) . . ?
C3 C2 C1 119.97(15) . . ?
C3 C2 C31 120.95(15) . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.73(15) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C32 120.77(15) . . ?
C5 C4 C3 117.29(15) . . ?
C5 C4 C32 121.94(15) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.30(15) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C7 120.83(14) . . ?
C5 C6 C1 119.48(15) . . ?
C5 C6 C7 119.64(14) . . ?
N1 C7 C6 119.89(14) . . ?
N1 C7 C8 121.16(15) . . ?
C6 C7 C8 118.88(14) . . ?
C9 C8 C7 120.80(14) . . ?
C13 C8 C7 119.78(14) . . ?
C13 C8 C9 119.38(15) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.97(16) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.31(17) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.97(16) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.17(16) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.18(16) . . ?
C12 C13 H13 119.9 . . ?
N1 C14 H14A 110.4 . . ?
N1 C14 H14B 110.4 . . ?
N1 C14 C15 106.72(13) . . ?
H14A C14 H14B 108.6 . . ?
C15 C14 H14A 110.4 . . ?
C15 C14 H14B 110.4 . . ?
N2 C15 C14 111.49(13) . . ?
N2 C15 H15A 109.3 . . ?
N2 C15 H15B 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
N2 C16 H16A 109.4 . . ?
N2 C16 H16B 109.4 . . ?
N2 C16 C17 111.25(13) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
N3 C17 C16 108.85(13) . . ?
N3 C17 H17A 109.9 . . ?
N3 C17 H17B 109.9 . . ?
C16 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
N3 C18 C19 119.54(14) . . ?
N3 C18 C25 122.95(14) . . ?
C25 C18 C19 117.50(13) . . ?
C20 C19 C18 118.63(14) . . ?
C24 C19 C18 122.34(14) . . ?
C24 C19 C20 118.97(15) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.58(16) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.01(15) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.76(16) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.62(16) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 119.99(15) . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C18 119.32(14) . . ?
C26 C25 C30 118.29(14) . . ?
C30 C25 C18 122.23(14) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 C25 122.99(15) . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C28 117.44(15) . . ?
C26 C27 C34 122.03(15) . . ?
C28 C27 C34 120.48(15) . . ?
C27 C28 H28 118.7 . . ?
C29 C28 C27 122.56(15) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C30 119.55(15) . . ?
C28 C29 C33 122.08(15) . . ?
C30 C29 C33 118.37(14) . . ?
O2 C30 C25 123.62(14) . . ?
O2 C30 C29 117.23(14) . . ?
C29 C30 C25 119.15(14) . . ?
C2 C31 H31A 109.5 . . ?
C2 C31 H31B 109.5 . . ?
C2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C4 C32 H32A 109.5 . . ?
C4 C32 H32B 109.5 . . ?
C4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 O3 175.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C1 C2 128.18(12) . . . . ?
Fe1 O1 C1 C6 -50.94(17) . . . . ?
Fe1 O2 C30 C25 -0.8(2) . . . . ?
Fe1 O2 C30 C29 178.85(11) . . . . ?
Fe1 N1 C7 C6 1.3(2) . . . . ?
Fe1 N1 C7 C8 178.33(11) . . . . ?
Fe1 N1 C14 C15 -44.27(14) . . . . ?
Fe1 N2 C15 C14 -26.95(16) . . . . ?
Fe1 N2 C16 C17 53.86(14) . . . . ?
Fe1 N3 C17 C16 15.70(15) . . . . ?
Fe1 N3 C18 C19 158.59(10) . . . . ?
Fe1 N3 C18 C25 -20.9(2) . . . . ?
O1 Fe1 O2 C30 157.96(14) . . . . ?
O1 C1 C2 C3 -177.47(13) . . . . ?
O1 C1 C2 C31 -2.4(2) . . . . ?
O1 C1 C6 C5 177.94(14) . . . . ?
O1 C1 C6 C7 -4.5(2) . . . . ?
N1 Fe1 O2 C30 76.91(15) . . . . ?
N1 C7 C8 C9 88.5(2) . . . . ?
N1 C7 C8 C13 -89.4(2) . . . . ?
N1 C14 C15 N2 45.74(17) . . . . ?
N2 Fe1 O2 C30 0.4(2) . . . . ?
N2 C16 C17 N3 -46.85(17) . . . . ?
N3 Fe1 O2 C30 -8.49(14) . . . . ?
N3 C18 C19 C20 -93.56(18) . . . . ?
N3 C18 C19 C24 83.72(19) . . . . ?
N3 C18 C25 C26 -168.88(14) . . . . ?
N3 C18 C25 C30 6.4(2) . . . . ?
N4 Fe1 O2 C30 -107.27(14) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
C1 C6 C7 N1 29.4(2) . . . . ?
C1 C6 C7 C8 -147.71(14) . . . . ?
C2 C1 C6 C5 -1.2(2) . . . . ?
C2 C1 C6 C7 176.32(14) . . . . ?
C2 C3 C4 C5 -2.0(2) . . . . ?
C2 C3 C4 C32 178.75(15) . . . . ?
C3 C4 C5 C6 2.5(2) . . . . ?
C4 C5 C6 C1 -0.9(2) . . . . ?
C4 C5 C6 C7 -178.48(14) . . . . ?
C5 C6 C7 N1 -153.07(15) . . . . ?
C5 C6 C7 C8 29.8(2) . . . . ?
C6 C1 C2 C3 1.7(2) . . . . ?
C6 C1 C2 C31 176.72(14) . . . . ?
C6 C7 C8 C9 -94.36(19) . . . . ?
C6 C7 C8 C13 87.69(19) . . . . ?
C7 N1 C14 C15 128.45(15) . . . . ?
C7 C8 C9 C10 -177.23(15) . . . . ?
C7 C8 C13 C12 176.91(16) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C8 C13 C12 -1.1(3) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C8 0.4(3) . . . . ?
C13 C8 C9 C10 0.7(3) . . . . ?
C14 N1 C7 C6 -170.67(14) . . . . ?
C14 N1 C7 C8 6.4(2) . . . . ?
C15 N2 C16 C17 -70.33(17) . . . . ?
C16 N2 C15 C14 92.97(16) . . . . ?
C17 N3 C18 C19 -8.5(2) . . . . ?
C17 N3 C18 C25 172.08(13) . . . . ?
C18 N3 C17 C16 -175.56(13) . . . . ?
C18 C19 C20 C21 175.62(15) . . . . ?
C18 C19 C24 C23 -174.65(15) . . . . ?
C18 C25 C26 C27 173.84(15) . . . . ?
C18 C25 C30 O2 5.7(2) . . . . ?
C18 C25 C30 C29 -173.90(13) . . . . ?
C19 C18 C25 C26 11.7(2) . . . . ?
C19 C18 C25 C30 -173.05(13) . . . . ?
C19 C20 C21 C22 -0.7(3) . . . . ?
C20 C19 C24 C23 2.6(2) . . . . ?
C20 C21 C22 C23 2.3(3) . . . . ?
C21 C22 C23 C24 -1.4(2) . . . . ?
C22 C23 C24 C19 -1.1(2) . . . . ?
C24 C19 C20 C21 -1.7(2) . . . . ?
C25 C18 C19 C20 85.92(17) . . . . ?
C25 C18 C19 C24 -96.80(18) . . . . ?
C25 C26 C27 C28 0.7(2) . . . . ?
C25 C26 C27 C34 -176.64(15) . . . . ?
C26 C25 C30 O2 -178.94(14) . . . . ?
C26 C25 C30 C29 1.4(2) . . . . ?
C26 C27 C28 C29 0.5(2) . . . . ?
C27 C28 C29 C30 -0.6(2) . . . . ?
C27 C28 C29 C33 -179.87(15) . . . . ?
C28 C29 C30 O2 179.98(14) . . . . ?
C28 C29 C30 C25 -0.4(2) . . . . ?
C30 C25 C26 C27 -1.6(2) . . . . ?
C31 C2 C3 C4 -175.03(15) . . . . ?
C32 C4 C5 C6 -178.25(14) . . . . ?
C33 C29 C30 O2 -0.7(2) . . . . ?
C33 C29 C30 C25 178.90(14) . . . . ?
C34 C27 C28 C29 177.84(15) . . . . ?

_shelx_SHELXL_version_number     2016/6

_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_lp220-2
_database_code_depnum_ccdc_archive 'CCDC 1525800'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_audit_creation_date             2017-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H35 Fe N6 O2'
_chemical_formula_sum            'C34 H35 Fe N6 O2'
_chemical_formula_weight         615.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2617(3)
_cell_length_b                   15.2514(3)
_cell_length_c                   19.5057(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.111(2)
_cell_angle_gamma                90
_cell_volume                     2947.19(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    70457
_cell_measurement_temperature    110
_cell_measurement_theta_max      71.86
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.537
_exptl_absorpt_coefficient_mu    4.442
_exptl_absorpt_correction_T_max  0.628
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   X-AREA
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish black'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59381
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.190
_diffrn_reflns_theta_min         3.730
_diffrn_ambient_temperature      110.0
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4821
_reflns_number_total             5639
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2011 (Burla et al., 2007)'
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0671
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C28(H28)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.43932(2) 0.84694(2) 0.52958(2) 0.01307(7) Uani 1 1 d . . . . .
O1 O 0.31861(9) 0.91487(6) 0.45377(5) 0.0161(2) Uani 1 1 d . . . . .
O2 O 0.29028(9) 0.77650(6) 0.53582(5) 0.0176(2) Uani 1 1 d . . . . .
N1 N 0.49405(11) 0.78885(8) 0.43872(6) 0.0160(2) Uani 1 1 d . . . . .
N2 N 0.64762(11) 0.89165(8) 0.54202(6) 0.0160(2) Uani 1 1 d . . . . .
H2 H 0.648239 0.957191 0.543479 0.019 Uiso 1 1 calc R . . . .
N3 N 0.55750(11) 0.74128(8) 0.59388(6) 0.0150(2) Uani 1 1 d . . . . .
N4 N 0.44567(12) 0.93675(9) 0.60654(7) 0.0216(3) Uani 1 1 d . . . . .
N5 N 0.36261(13) 0.95553(9) 0.63726(7) 0.0231(3) Uani 1 1 d . . . . .
N6 N 0.28653(17) 0.97691(11) 0.66831(9) 0.0420(4) Uani 1 1 d . . . . .
C1 C 0.23103(13) 0.87054(9) 0.40309(7) 0.0146(3) Uani 1 1 d . . . . .
C2 C 0.09231(14) 0.89350(9) 0.38661(7) 0.0169(3) Uani 1 1 d . . . . .
C3 C -0.00035(14) 0.84664(10) 0.33542(7) 0.0182(3) Uani 1 1 d . . . . .
H3 H -0.092862 0.862706 0.325307 0.022 Uiso 1 1 calc R . . . .
C4 C 0.03626(14) 0.77661(10) 0.29790(7) 0.0173(3) Uani 1 1 d . . . . .
C5 C 0.17166(14) 0.75596(9) 0.31260(7) 0.0163(3) Uani 1 1 d . . . . .
H5 H 0.199518 0.709982 0.286759 0.020 Uiso 1 1 calc R . . . .
C6 C 0.26984(14) 0.80088(9) 0.36468(7) 0.0151(3) Uani 1 1 d . . . . .
C7 C 0.41214(14) 0.77687(9) 0.37705(7) 0.0151(3) Uani 1 1 d . . . . .
C8 C 0.46081(13) 0.74224(10) 0.31611(7) 0.0168(3) Uani 1 1 d . . . . .
C9 C 0.50784(15) 0.80082(11) 0.27326(8) 0.0234(3) Uani 1 1 d . . . . .
H9 H 0.502420 0.862196 0.280365 0.028 Uiso 1 1 calc R . . . .
C10 C 0.56268(16) 0.76919(13) 0.22012(8) 0.0302(4) Uani 1 1 d . . . . .
H10 H 0.594903 0.809040 0.190871 0.036 Uiso 1 1 calc R . . . .
C11 C 0.57058(16) 0.67954(13) 0.20959(8) 0.0305(4) Uani 1 1 d . . . . .
H11 H 0.609586 0.658179 0.173697 0.037 Uiso 1 1 calc R . . . .
C12 C 0.52189(16) 0.62135(12) 0.25115(8) 0.0279(4) Uani 1 1 d . . . . .
H12 H 0.525765 0.560054 0.243241 0.033 Uiso 1 1 calc R . . . .
C13 C 0.46709(15) 0.65255(10) 0.30466(8) 0.0213(3) Uani 1 1 d . . . . .
H13 H 0.433934 0.612496 0.333398 0.026 Uiso 1 1 calc R . . . .
C14 C 0.64004(14) 0.77814(10) 0.45012(7) 0.0185(3) Uani 1 1 d . . . . .
H14A H 0.662352 0.767115 0.404467 0.022 Uiso 1 1 calc R . . . .
H14B H 0.673080 0.728179 0.482378 0.022 Uiso 1 1 calc R . . . .
C15 C 0.70425(14) 0.86340(10) 0.48316(8) 0.0186(3) Uani 1 1 d . . . . .
H15A H 0.802946 0.855105 0.501307 0.022 Uiso 1 1 calc R . . . .
H15B H 0.688487 0.909723 0.446357 0.022 Uiso 1 1 calc R . . . .
C16 C 0.72410(15) 0.85898(10) 0.61245(8) 0.0191(3) Uani 1 1 d . . . . .
H16A H 0.694531 0.890805 0.649998 0.023 Uiso 1 1 calc R . . . .
H16B H 0.821428 0.870845 0.618980 0.023 Uiso 1 1 calc R . . . .
C17 C 0.70308(14) 0.76144(9) 0.61994(8) 0.0174(3) Uani 1 1 d . . . . .
H17A H 0.754481 0.728217 0.592059 0.021 Uiso 1 1 calc R . . . .
H17B H 0.736206 0.743938 0.670368 0.021 Uiso 1 1 calc R . . . .
C18 C 0.51812(14) 0.66123(9) 0.60007(7) 0.0143(3) Uani 1 1 d . . . . .
C19 C 0.62260(13) 0.59064(9) 0.62425(7) 0.0150(3) Uani 1 1 d . . . . .
C20 C 0.68286(14) 0.57398(10) 0.69549(8) 0.0182(3) Uani 1 1 d . . . . .
H20 H 0.651860 0.603373 0.731186 0.022 Uiso 1 1 calc R . . . .
C21 C 0.78874(15) 0.51417(10) 0.71458(8) 0.0222(3) Uani 1 1 d . . . . .
H21 H 0.830920 0.503607 0.763320 0.027 Uiso 1 1 calc R . . . .
C22 C 0.83268(15) 0.47007(10) 0.66270(9) 0.0240(3) Uani 1 1 d . . . . .
H22 H 0.906433 0.430452 0.675882 0.029 Uiso 1 1 calc R . . . .
C23 C 0.76936(15) 0.48361(10) 0.59176(9) 0.0233(3) Uani 1 1 d . . . . .
H23 H 0.797206 0.451507 0.556309 0.028 Uiso 1 1 calc R . . . .
C24 C 0.66521(14) 0.54404(10) 0.57228(8) 0.0192(3) Uani 1 1 d . . . . .
H24 H 0.622692 0.553791 0.523464 0.023 Uiso 1 1 calc R . . . .
C25 C 0.37570(14) 0.63624(9) 0.58409(7) 0.0146(3) Uani 1 1 d . . . . .
C26 C 0.34162(14) 0.55117(9) 0.60243(7) 0.0170(3) Uani 1 1 d . . . . .
H26 H 0.412229 0.510467 0.620678 0.020 Uiso 1 1 calc R . . . .
C27 C 0.21021(14) 0.52489(10) 0.59492(8) 0.0186(3) Uani 1 1 d . . . . .
C28 C 0.10792(14) 0.58598(10) 0.56700(8) 0.0181(3) Uani 1 1 d . . . . .
H28 H 0.016664 0.569105 0.561536 0.022 Uiso 1 1 calc R . . . .
C29 C 0.13437(14) 0.66943(9) 0.54717(7) 0.0162(3) Uani 1 1 d . . . . .
C30 C 0.27011(14) 0.69643(9) 0.55547(7) 0.0144(3) Uani 1 1 d . . . . .
C31 C 0.04780(15) 0.96291(10) 0.42955(8) 0.0228(3) Uani 1 1 d . . . . .
H31A H 0.085370 1.019561 0.420628 0.034 Uiso 1 1 calc GR . . . .
H31B H 0.079811 0.948424 0.480111 0.034 Uiso 1 1 calc GR . . . .
H31C H -0.050981 0.966293 0.416095 0.034 Uiso 1 1 calc GR . . . .
C32 C -0.06873(15) 0.72589(10) 0.24410(8) 0.0215(3) Uani 1 1 d . . . . .
H32A H -0.124111 0.691856 0.268517 0.032 Uiso 1 1 calc GR . . . .
H32B H -0.024008 0.686057 0.218013 0.032 Uiso 1 1 calc GR . . . .
H32C H -0.126338 0.766780 0.210783 0.032 Uiso 1 1 calc GR . . . .
C33 C 0.17592(16) 0.43531(11) 0.61813(10) 0.0281(4) Uani 1 1 d . . . . .
H33A H 0.175146 0.437359 0.668236 0.042 Uiso 1 1 calc GR . . . .
H33B H 0.243673 0.392846 0.611995 0.042 Uiso 1 1 calc GR . . . .
H33C H 0.086698 0.417558 0.589221 0.042 Uiso 1 1 calc GR . . . .
C34 C 0.02374(14) 0.73411(10) 0.51692(8) 0.0222(3) Uani 1 1 d . . . . .
H34A H 0.022585 0.747168 0.467573 0.033 Uiso 1 1 calc GR . . . .
H34B H 0.039886 0.788242 0.544930 0.033 Uiso 1 1 calc GR . . . .
H34C H -0.063358 0.709069 0.518544 0.033 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.9595(10) . ?
Fe1 O2 1.8987(10) . ?
Fe1 N1 2.1817(12) . ?
Fe1 N2 2.1960(12) . ?
Fe1 N3 2.2016(12) . ?
Fe1 N4 2.0206(13) . ?
O1 C1 1.3337(17) . ?
O2 C30 1.3124(17) . ?
N1 C7 1.2884(18) . ?
N1 C14 1.4652(18) . ?
N2 H2 1.0000 . ?
N2 C15 1.4797(18) . ?
N2 C16 1.4796(18) . ?
N3 C17 1.4794(18) . ?
N3 C18 1.3016(19) . ?
N4 N5 1.1975(18) . ?
N5 N6 1.153(2) . ?
C1 C2 1.4190(19) . ?
C1 C6 1.416(2) . ?
C2 C3 1.385(2) . ?
C2 C31 1.493(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(2) . ?
C4 C5 1.380(2) . ?
C4 C32 1.507(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.4081(19) . ?
C6 C7 1.4632(19) . ?
C7 C8 1.5001(19) . ?
C8 C9 1.393(2) . ?
C8 C13 1.390(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(2) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.523(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.516(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.5057(19) . ?
C18 C25 1.463(2) . ?
C19 C20 1.389(2) . ?
C19 C24 1.398(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.414(2) . ?
C25 C30 1.4187(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(2) . ?
C27 C28 1.403(2) . ?
C27 C33 1.509(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(2) . ?
C29 C30 1.421(2) . ?
C29 C34 1.504(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
O1 Fe1 N1 81.24(4) . . ?
O1 Fe1 N2 108.96(4) . . ?
O1 Fe1 N3 164.34(4) . . ?
O1 Fe1 N4 95.38(5) . . ?
O2 Fe1 O1 89.21(4) . . ?
O2 Fe1 N1 101.80(4) . . ?
O2 Fe1 N2 161.04(4) . . ?
O2 Fe1 N3 83.26(4) . . ?
O2 Fe1 N4 101.91(5) . . ?
N1 Fe1 N2 76.50(4) . . ?
N1 Fe1 N3 86.86(4) . . ?
N2 Fe1 N3 77.79(4) . . ?
N4 Fe1 N1 155.99(5) . . ?
N4 Fe1 N2 82.27(5) . . ?
N4 Fe1 N3 99.59(5) . . ?
C1 O1 Fe1 117.55(8) . . ?
C30 O2 Fe1 137.41(9) . . ?
C7 N1 Fe1 124.94(9) . . ?
C7 N1 C14 121.21(12) . . ?
C14 N1 Fe1 113.05(8) . . ?
Fe1 N2 H2 108.2 . . ?
C15 N2 Fe1 113.06(9) . . ?
C15 N2 H2 108.2 . . ?
C15 N2 C16 113.69(11) . . ?
C16 N2 Fe1 105.28(8) . . ?
C16 N2 H2 108.2 . . ?
C17 N3 Fe1 113.62(8) . . ?
C18 N3 Fe1 126.95(9) . . ?
C18 N3 C17 118.24(11) . . ?
N5 N4 Fe1 130.14(11) . . ?
N6 N5 N4 176.73(18) . . ?
O1 C1 C2 119.02(12) . . ?
O1 C1 C6 122.99(12) . . ?
C6 C1 C2 117.99(12) . . ?
C1 C2 C31 118.90(13) . . ?
C3 C2 C1 119.72(13) . . ?
C3 C2 C31 121.16(13) . . ?
C2 C3 H3 118.5 . . ?
C2 C3 C4 122.90(13) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C32 121.00(13) . . ?
C5 C4 C3 117.28(13) . . ?
C5 C4 C32 121.72(13) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.08(13) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C7 120.46(12) . . ?
C5 C6 C1 119.99(12) . . ?
C5 C6 C7 119.52(13) . . ?
N1 C7 C6 119.90(12) . . ?
N1 C7 C8 121.26(12) . . ?
C6 C7 C8 118.79(12) . . ?
C9 C8 C7 119.25(13) . . ?
C13 C8 C7 120.83(13) . . ?
C13 C8 C9 119.80(14) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.76(16) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.22(16) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.15(15) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.96(16) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.10(15) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
N1 C14 H14A 110.5 . . ?
N1 C14 H14B 110.5 . . ?
N1 C14 C15 106.35(11) . . ?
H14A C14 H14B 108.6 . . ?
C15 C14 H14A 110.5 . . ?
C15 C14 H14B 110.5 . . ?
N2 C15 C14 111.27(11) . . ?
N2 C15 H15A 109.4 . . ?
N2 C15 H15B 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N2 C16 H16A 109.3 . . ?
N2 C16 H16B 109.3 . . ?
N2 C16 C17 111.45(11) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
N3 C17 C16 109.09(11) . . ?
N3 C17 H17A 109.9 . . ?
N3 C17 H17B 109.9 . . ?
C16 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
N3 C18 C19 119.13(12) . . ?
N3 C18 C25 122.79(12) . . ?
C25 C18 C19 118.08(12) . . ?
C20 C19 C18 122.62(12) . . ?
C20 C19 C24 119.37(13) . . ?
C24 C19 C18 117.90(12) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.00(14) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.17(14) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.09(14) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.07(14) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.22(14) . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C18 118.96(12) . . ?
C26 C25 C30 118.65(12) . . ?
C30 C25 C18 122.23(12) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 C25 122.67(13) . . ?
C27 C26 H26 118.7 . . ?
C26 C27 C28 117.43(13) . . ?
C26 C27 C33 121.98(13) . . ?
C28 C27 C33 120.55(13) . . ?
C27 C28 H28 118.6 . . ?
C29 C28 C27 122.70(13) . . ?
C29 C28 H28 118.6 . . ?
C28 C29 C30 119.66(13) . . ?
C28 C29 C34 122.17(13) . . ?
C30 C29 C34 118.17(13) . . ?
O2 C30 C25 123.68(12) . . ?
O2 C30 C29 117.45(12) . . ?
C25 C30 C29 118.87(13) . . ?
C2 C31 H31A 109.5 . . ?
C2 C31 H31B 109.5 . . ?
C2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C4 C32 H32A 109.5 . . ?
C4 C32 H32B 109.5 . . ?
C4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 O1 C1 C2 127.93(11) . . . . ?
Fe1 O1 C1 C6 -51.88(16) . . . . ?
Fe1 O2 C30 C25 3.3(2) . . . . ?
Fe1 O2 C30 C29 -176.59(10) . . . . ?
Fe1 N1 C7 C6 -1.63(19) . . . . ?
Fe1 N1 C7 C8 175.61(10) . . . . ?
Fe1 N1 C14 C15 -44.84(13) . . . . ?
Fe1 N2 C15 C14 -28.23(14) . . . . ?
Fe1 N2 C16 C17 52.28(13) . . . . ?
Fe1 N3 C17 C16 15.78(14) . . . . ?
Fe1 N3 C18 C19 158.75(9) . . . . ?
Fe1 N3 C18 C25 -20.88(18) . . . . ?
O1 Fe1 O2 C30 153.52(13) . . . . ?
O1 C1 C2 C3 -178.33(12) . . . . ?
O1 C1 C2 C31 -3.67(19) . . . . ?
O1 C1 C6 C5 178.99(12) . . . . ?
O1 C1 C6 C7 -3.0(2) . . . . ?
N1 Fe1 O2 C30 72.64(13) . . . . ?
N1 C7 C8 C9 -87.85(17) . . . . ?
N1 C7 C8 C13 88.23(18) . . . . ?
N1 C14 C15 N2 47.01(15) . . . . ?
N2 Fe1 O2 C30 -10.1(2) . . . . ?
N2 C16 C17 N3 -45.87(16) . . . . ?
N3 Fe1 O2 C30 -12.72(13) . . . . ?
N3 C18 C19 C20 84.85(17) . . . . ?
N3 C18 C19 C24 -91.37(16) . . . . ?
N3 C18 C25 C26 -170.46(13) . . . . ?
N3 C18 C25 C30 4.9(2) . . . . ?
N4 Fe1 O2 C30 -111.15(13) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
C1 C6 C7 N1 29.8(2) . . . . ?
C1 C6 C7 C8 -147.49(13) . . . . ?
C2 C1 C6 C5 -0.82(19) . . . . ?
C2 C1 C6 C7 177.20(12) . . . . ?
C2 C3 C4 C5 -1.4(2) . . . . ?
C2 C3 C4 C32 178.26(13) . . . . ?
C3 C4 C5 C6 2.1(2) . . . . ?
C4 C5 C6 C1 -1.0(2) . . . . ?
C4 C5 C6 C7 -179.03(13) . . . . ?
C5 C6 C7 N1 -152.15(13) . . . . ?
C5 C6 C7 C8 30.54(19) . . . . ?
C6 C1 C2 C3 1.5(2) . . . . ?
C6 C1 C2 C31 176.15(13) . . . . ?
C6 C7 C8 C9 89.42(16) . . . . ?
C6 C7 C8 C13 -94.49(16) . . . . ?
C7 N1 C14 C15 125.39(14) . . . . ?
C7 C8 C9 C10 175.09(13) . . . . ?
C7 C8 C13 C12 -175.20(13) . . . . ?
C8 C9 C10 C11 0.1(2) . . . . ?
C9 C8 C13 C12 0.9(2) . . . . ?
C9 C10 C11 C12 1.1(2) . . . . ?
C10 C11 C12 C13 -1.2(2) . . . . ?
C11 C12 C13 C8 0.3(2) . . . . ?
C13 C8 C9 C10 -1.0(2) . . . . ?
C14 N1 C7 C6 -170.66(13) . . . . ?
C14 N1 C7 C8 6.6(2) . . . . ?
C15 N2 C16 C17 -72.00(15) . . . . ?
C16 N2 C15 C14 91.73(14) . . . . ?
C17 N3 C18 C19 -7.93(18) . . . . ?
C17 N3 C18 C25 172.44(12) . . . . ?
C18 N3 C17 C16 -175.81(12) . . . . ?
C18 C19 C20 C21 -173.33(13) . . . . ?
C18 C19 C24 C23 174.48(13) . . . . ?
C18 C25 C26 C27 174.25(13) . . . . ?
C18 C25 C30 O2 5.5(2) . . . . ?
C18 C25 C30 C29 -174.58(12) . . . . ?
C19 C18 C25 C26 9.91(18) . . . . ?
C19 C18 C25 C30 -174.73(12) . . . . ?
C19 C20 C21 C22 -1.1(2) . . . . ?
C20 C19 C24 C23 -1.9(2) . . . . ?
C20 C21 C22 C23 -1.6(2) . . . . ?
C21 C22 C23 C24 2.6(2) . . . . ?
C22 C23 C24 C19 -0.8(2) . . . . ?
C24 C19 C20 C21 2.8(2) . . . . ?
C25 C18 C19 C20 -95.50(16) . . . . ?
C25 C18 C19 C24 88.28(16) . . . . ?
C25 C26 C27 C28 0.8(2) . . . . ?
C25 C26 C27 C33 -176.92(14) . . . . ?
C26 C25 C30 O2 -179.08(12) . . . . ?
C26 C25 C30 C29 0.80(19) . . . . ?
C26 C27 C28 C29 0.2(2) . . . . ?
C27 C28 C29 C30 -0.6(2) . . . . ?
C27 C28 C29 C34 179.65(14) . . . . ?
C28 C29 C30 O2 179.98(12) . . . . ?
C28 C29 C30 C25 0.1(2) . . . . ?
C30 C25 C26 C27 -1.3(2) . . . . ?
C31 C2 C3 C4 -174.94(13) . . . . ?
C32 C4 C5 C6 -177.57(13) . . . . ?
C33 C27 C28 C29 177.92(14) . . . . ?
C34 C29 C30 O2 -0.25(19) . . . . ?
C34 C29 C30 C25 179.86(13) . . . . ?

_shelx_SHELXL_version_number     2016/6

_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_lp217-1
_database_code_depnum_ccdc_archive 'CCDC 1525798'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_audit_creation_date             2017-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H31 Cl Fe N3 O2'
_chemical_formula_sum            'C32 H31 Cl Fe N3 O2'
_chemical_formula_weight         580.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3034(3)
_cell_length_b                   15.3208(4)
_cell_length_c                   18.1489(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.693(3)
_cell_angle_gamma                90
_cell_volume                     2805.46(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33214
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.68
_cell_measurement_theta_min      3.80
_shelx_estimated_absorpt_T_max   0.408
_shelx_estimated_absorpt_T_min   0.219
_exptl_absorpt_coefficient_mu    5.456
_exptl_absorpt_correction_T_max  0.456
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   X-AREA
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish black'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37250
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         88.074
_diffrn_reflns_theta_min         3.809
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4696
_reflns_number_total             5286
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.00147(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.054
_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)+(0.0765P)²+1.0649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C29(H29), C23(H23), C24(H24), C31(H31), C21(H21), C2(H2A), C11(H11),
  C28(H28), C12(H12), C5(H5), C3(H3), C14(H14), C30(H30), C10(H10), C13(H13)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.06674(3) -1.64738(2) -0.04766(2) 0.01650(13) Uani 1 1 d . . . . .
Cl Cl 0.08392(6) -1.55460(4) -0.14102(3) 0.02871(16) Uani 1 1 d . . . . .
O2 O 0.22817(15) -1.71957(10) -0.05166(8) 0.0193(3) Uani 1 1 d . . . . .
O1 O 0.17591(15) -1.57270(9) 0.02007(8) 0.0197(3) Uani 1 1 d . . . . .
N2 N -0.15391(19) -1.60832(12) -0.04809(9) 0.0196(4) Uani 1 1 d . . . . .
H2 H -0.158698 -1.543141 -0.049789 0.024 Uiso 1 1 calc R . . . .
N3 N -0.05028(19) -1.75455(12) -0.10370(9) 0.0180(4) Uani 1 1 d . . . . .
N1 N 0.00484(19) -1.70684(11) 0.04679(9) 0.0184(4) Uani 1 1 d . . . . .
C25 C 0.2495(2) -1.80263(13) -0.06343(10) 0.0162(4) Uani 1 1 d . . . . .
C8 C 0.5874(3) -1.72845(18) 0.21884(13) 0.0316(6) Uani 1 1 d . . . . .
H8A H 0.629255 -1.685697 0.256393 0.047 Uiso 1 1 calc GR . . . .
H8B H 0.652516 -1.749336 0.190352 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.554710 -1.777799 0.244226 0.047 Uiso 1 1 calc GR . . . .
C32 C -0.1671(2) -1.92038(14) -0.19571(11) 0.0227(5) Uani 1 1 d . . . . .
H32 H -0.142634 -1.886883 -0.234798 0.027 Uiso 1 1 calc R . . . .
C7 C 0.0869(2) -1.71256(14) 0.10466(11) 0.0181(4) Uani 1 1 d . . . . .
C27 C -0.1127(2) -1.90659(13) -0.12683(11) 0.0160(4) Uani 1 1 d . . . . .
C29 C -0.2522(3) -2.02733(15) -0.09313(14) 0.0265(5) Uani 1 1 d . . . . .
H29 H -0.275595 -2.062072 -0.054478 0.032 Uiso 1 1 calc R . . . .
C23 C 0.4209(2) -1.92082(14) -0.06260(12) 0.0205(5) Uani 1 1 d . . . . .
H23 H 0.510586 -1.939702 -0.053355 0.025 Uiso 1 1 calc R . . . .
C20 C 0.1402(2) -1.86129(13) -0.08996(10) 0.0160(4) Uani 1 1 d . . . . .
C16 C -0.2180(2) -1.63727(14) 0.01361(12) 0.0213(5) Uani 1 1 d . . . . .
H16A H -0.313636 -1.648093 -0.005461 0.026 Uiso 1 1 calc R . . . .
H16B H -0.208012 -1.592401 0.053616 0.026 Uiso 1 1 calc R . . . .
C24 C 0.3886(2) -1.83534(14) -0.04909(11) 0.0188(4) Uani 1 1 d . . . . .
H24 H 0.458181 -1.795779 -0.029820 0.023 Uiso 1 1 calc R . . . .
C31 C -0.2648(3) -1.98683(15) -0.21254(13) 0.0288(6) Uani 1 1 d . . . . .
H31 H -0.304202 -1.995399 -0.264062 0.035 Uiso 1 1 calc R . . . .
C6 C 0.2330(2) -1.68107(14) 0.10903(11) 0.0181(4) Uani 1 1 d . . . . .
C15 C -0.1481(2) -1.72086(15) 0.04372(11) 0.0210(5) Uani 1 1 d . . . . .
H15A H -0.181539 -1.770461 0.010268 0.025 Uiso 1 1 calc R . . . .
H15B H -0.164018 -1.733603 0.094625 0.025 Uiso 1 1 calc R . . . .
C21 C 0.1790(2) -1.94805(14) -0.10304(11) 0.0181(4) Uani 1 1 d . . . . .
H21 H 0.110788 -1.988974 -0.121234 0.022 Uiso 1 1 calc R . . . .
C19 C -0.0079(2) -1.83503(14) -0.10671(10) 0.0164(4) Uani 1 1 d . . . . .
C2 C 0.4070(2) -1.57598(15) 0.08077(12) 0.0228(5) Uani 1 1 d . . . . .
H2A H 0.424640 -1.525486 0.054037 0.027 Uiso 1 1 calc R . . . .
C26 C 0.3495(3) -2.07208(16) -0.10800(16) 0.0323(6) Uani 1 1 d . . . . .
H26A H 0.358658 -2.076117 -0.160585 0.048 Uiso 1 1 calc GR . . . .
H26B H 0.278446 -2.111141 -0.099724 0.048 Uiso 1 1 calc GR . . . .
H26C H 0.432995 -2.089168 -0.074921 0.048 Uiso 1 1 calc GR . . . .
C1 C 0.2690(2) -1.60987(14) 0.06814(11) 0.0193(5) Uani 1 1 d . . . . .
C11 C -0.0502(3) -1.70833(19) 0.27871(12) 0.0317(6) Uani 1 1 d . . . . .
H11 H -0.072065 -1.665810 0.312297 0.038 Uiso 1 1 calc R . . . .
C28 C -0.1550(2) -1.96097(14) -0.07547(12) 0.0205(5) Uani 1 1 d . . . . .
H28 H -0.115446 -1.953100 -0.023880 0.025 Uiso 1 1 calc R . . . .
C12 C -0.0728(2) -1.79606(18) 0.29101(12) 0.0302(6) Uani 1 1 d . . . . .
H12 H -0.109797 -1.813148 0.332657 0.036 Uiso 1 1 calc R . . . .
C17 C -0.2297(2) -1.63891(14) -0.11470(12) 0.0225(5) Uani 1 1 d . . . . .
H17A H -0.208650 -1.605323 -0.157399 0.027 Uiso 1 1 calc R . . . .
H17B H -0.324790 -1.630404 -0.114354 0.027 Uiso 1 1 calc R . . . .
C5 C 0.3383(2) -1.71766(15) 0.15776(11) 0.0217(5) Uani 1 1 d . . . . .
H5 H 0.321167 -1.765817 0.187362 0.026 Uiso 1 1 calc R . . . .
C3 C 0.5076(2) -1.61414(17) 0.12859(13) 0.0258(5) Uani 1 1 d . . . . .
H3 H 0.595705 -1.592513 0.135774 0.031 Uiso 1 1 calc R . . . .
C18 C -0.2026(2) -1.73553(14) -0.12499(11) 0.0212(5) Uani 1 1 d . . . . .
H18A H -0.237036 -1.752445 -0.177995 0.025 Uiso 1 1 calc R . . . .
H18B H -0.249245 -1.770798 -0.092713 0.025 Uiso 1 1 calc R . . . .
C14 C 0.0106(3) -1.83146(16) 0.18217(12) 0.0250(5) Uani 1 1 d . . . . .
H14 H 0.030798 -1.874056 0.148140 0.030 Uiso 1 1 calc R . . . .
C30 C -0.3074(2) -2.03956(15) -0.16152(15) 0.0284(5) Uani 1 1 d . . . . .
H30 H -0.373988 -2.082581 -0.176250 0.034 Uiso 1 1 calc R . . . .
C9 C 0.0340(2) -1.74362(15) 0.17000(11) 0.0194(5) Uani 1 1 d . . . . .
C10 C 0.0033(2) -1.68193(17) 0.21866(12) 0.0263(5) Uani 1 1 d . . . . .
H10 H 0.018745 -1.621795 0.211004 0.032 Uiso 1 1 calc R . . . .
C22 C 0.3158(2) -1.97909(14) -0.09064(12) 0.0215(5) Uani 1 1 d . . . . .
C4 C 0.4757(2) -1.68710(16) 0.16701(12) 0.0247(5) Uani 1 1 d . . . . .
C13 C -0.0415(3) -1.85754(17) 0.24310(13) 0.0305(6) Uani 1 1 d . . . . .
H13 H -0.055500 -1.917699 0.251511 0.037 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl 2.2460(6) . ?
Fe1 O2 2.0109(16) . ?
Fe1 O1 1.8775(15) . ?
Fe1 N2 2.349(2) . ?
Fe1 N3 2.1650(18) . ?
Fe1 N1 2.1489(19) . ?
O2 C25 1.316(3) . ?
O1 C1 1.291(3) . ?
N2 H2 1.0000 . ?
N2 C16 1.479(3) . ?
N2 C17 1.381(3) . ?
N3 C19 1.313(3) . ?
N3 C18 1.566(3) . ?
N1 C7 1.211(3) . ?
N1 C15 1.580(3) . ?
C25 C20 1.445(3) . ?
C25 C24 1.490(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C4 1.474(3) . ?
C32 H32 0.9500 . ?
C32 C27 1.280(3) . ?
C32 C31 1.421(4) . ?
C7 C6 1.567(3) . ?
C7 C9 1.481(3) . ?
C27 C19 1.530(3) . ?
C27 C28 1.385(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.417(3) . ?
C29 C30 1.270(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C23 C22 1.416(3) . ?
C20 C21 1.422(3) . ?
C20 C19 1.548(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.516(3) . ?
C24 H24 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.366(4) . ?
C6 C1 1.411(3) . ?
C6 C5 1.373(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C22 1.461(3) . ?
C2 H2A 0.9500 . ?
C2 C1 1.487(3) . ?
C2 C3 1.344(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C22 1.514(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C11 C10 1.378(4) . ?
C28 H28 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.364(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.525(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.468(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C9 1.393(3) . ?
C14 C13 1.383(4) . ?
C30 H30 0.9500 . ?
C9 C10 1.373(3) . ?
C10 H10 0.9500 . ?
C13 H13 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl Fe1 N2 93.47(5) . . ?
O2 Fe1 Cl 97.39(5) . . ?
O2 Fe1 N2 161.24(6) . . ?
O2 Fe1 N3 87.24(6) . . ?
O2 Fe1 N1 100.20(7) . . ?
O1 Fe1 Cl 88.84(5) . . ?
O1 Fe1 O2 88.20(6) . . ?
O1 Fe1 N2 107.33(6) . . ?
O1 Fe1 N3 166.53(6) . . ?
O1 Fe1 N1 88.36(7) . . ?
N3 Fe1 Cl 104.31(5) . . ?
N3 Fe1 N2 75.24(7) . . ?
N1 Fe1 Cl 162.09(5) . . ?
N1 Fe1 N2 70.56(7) . . ?
N1 Fe1 N3 79.99(7) . . ?
C25 O2 Fe1 134.76(14) . . ?
C1 O1 Fe1 115.98(13) . . ?
Fe1 N2 H2 107.2 . . ?
C16 N2 Fe1 120.09(13) . . ?
C16 N2 H2 107.2 . . ?
C17 N2 Fe1 106.94(14) . . ?
C17 N2 H2 107.2 . . ?
C17 N2 C16 107.53(19) . . ?
C19 N3 Fe1 125.00(15) . . ?
C19 N3 C18 119.32(18) . . ?
C18 N3 Fe1 114.19(12) . . ?
C7 N1 Fe1 117.04(17) . . ?
C7 N1 C15 122.47(19) . . ?
C15 N1 Fe1 118.98(12) . . ?
O2 C25 C20 120.7(2) . . ?
O2 C25 C24 118.88(19) . . ?
C20 C25 C24 120.38(19) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
C27 C32 H32 120.7 . . ?
C27 C32 C31 118.6(2) . . ?
C31 C32 H32 120.7 . . ?
N1 C7 C6 121.1(2) . . ?
N1 C7 C9 114.4(2) . . ?
C9 C7 C6 124.35(17) . . ?
C32 C27 C19 120.0(2) . . ?
C32 C27 C28 115.0(2) . . ?
C28 C27 C19 125.00(18) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C30 C29 C28 118.9(2) . . ?
C24 C23 H23 121.1 . . ?
C24 C23 C22 117.8(2) . . ?
C22 C23 H23 121.1 . . ?
C25 C20 C19 125.06(18) . . ?
C21 C20 C25 114.3(2) . . ?
C21 C20 C19 120.65(19) . . ?
N2 C16 H16A 110.6 . . ?
N2 C16 H16B 110.6 . . ?
N2 C16 C15 105.90(18) . . ?
H16A C16 H16B 108.7 . . ?
C15 C16 H16A 110.6 . . ?
C15 C16 H16B 110.6 . . ?
C25 C24 H24 118.5 . . ?
C23 C24 C25 123.0(2) . . ?
C23 C24 H24 118.5 . . ?
C32 C31 H31 117.0 . . ?
C30 C31 C32 126.1(2) . . ?
C30 C31 H31 117.0 . . ?
C1 C6 C7 124.34(18) . . ?
C5 C6 C7 122.2(2) . . ?
C5 C6 C1 113.4(2) . . ?
N1 C15 H15A 110.3 . . ?
N1 C15 H15B 110.3 . . ?
C16 C15 N1 107.19(17) . . ?
C16 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
C20 C21 H21 117.5 . . ?
C20 C21 C22 125.0(2) . . ?
C22 C21 H21 117.5 . . ?
N3 C19 C27 117.29(19) . . ?
N3 C19 C20 123.99(19) . . ?
C27 C19 C20 118.72(17) . . ?
C1 C2 H2A 118.8 . . ?
C3 C2 H2A 118.8 . . ?
C3 C2 C1 122.4(2) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
O1 C1 C6 117.2(2) . . ?
O1 C1 C2 120.4(2) . . ?
C6 C1 C2 122.31(19) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(2) . . ?
C27 C28 C29 125.7(2) . . ?
C27 C28 H28 117.1 . . ?
C29 C28 H28 117.1 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 C18 110.59(17) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C6 C5 H5 117.9 . . ?
C6 C5 C4 124.2(2) . . ?
C4 C5 H5 117.9 . . ?
C2 C3 H3 121.8 . . ?
C2 C3 C4 116.3(2) . . ?
C4 C3 H3 121.8 . . ?
N3 C18 H18A 109.6 . . ?
N3 C18 H18B 109.6 . . ?
C17 C18 N3 110.46(18) . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C9 120.9(2) . . ?
C29 C30 C31 115.7(2) . . ?
C29 C30 H30 122.2 . . ?
C31 C30 H30 122.2 . . ?
C14 C9 C7 122.76(19) . . ?
C10 C9 C7 117.6(2) . . ?
C10 C9 C14 119.6(2) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 C11 119.2(2) . . ?
C9 C10 H10 120.4 . . ?
C23 C22 C21 119.6(2) . . ?
C23 C22 C26 118.5(2) . . ?
C21 C22 C26 121.9(2) . . ?
C5 C4 C8 123.1(2) . . ?
C3 C4 C8 115.6(2) . . ?
C3 C4 C5 121.3(2) . . ?
C12 C13 C14 119.4(2) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O2 C25 C20 10.5(3) . . . . ?
Fe1 O2 C25 C24 -169.61(13) . . . . ?
Fe1 O1 C1 C6 -50.0(2) . . . . ?
Fe1 O1 C1 C2 132.04(17) . . . . ?
Fe1 N2 C16 C15 -26.8(2) . . . . ?
Fe1 N2 C17 C18 52.1(2) . . . . ?
Fe1 N3 C19 C27 161.77(13) . . . . ?
Fe1 N3 C19 C20 -17.2(3) . . . . ?
Fe1 N3 C18 C17 11.1(2) . . . . ?
Fe1 N1 C7 C6 -2.3(3) . . . . ?
Fe1 N1 C7 C9 172.60(14) . . . . ?
Fe1 N1 C15 C16 -44.82(19) . . . . ?
Cl Fe1 O1 C1 -135.09(15) . . . . ?
O2 Fe1 O1 C1 -37.66(16) . . . . ?
O2 C25 C20 C21 177.48(17) . . . . ?
O2 C25 C20 C19 -0.2(3) . . . . ?
O2 C25 C24 C23 -177.46(19) . . . . ?
N2 Fe1 O1 C1 131.64(15) . . . . ?
N2 C16 C15 N1 41.3(2) . . . . ?
N2 C17 C18 N3 -43.5(3) . . . . ?
N3 Fe1 O1 C1 32.6(4) . . . . ?
N1 Fe1 O1 C1 62.60(16) . . . . ?
N1 C7 C6 C1 33.2(3) . . . . ?
N1 C7 C6 C5 -151.2(2) . . . . ?
N1 C7 C9 C14 80.3(3) . . . . ?
N1 C7 C9 C10 -97.5(2) . . . . ?
C25 C20 C21 C22 0.9(3) . . . . ?
C25 C20 C19 N3 5.1(3) . . . . ?
C25 C20 C19 C27 -173.86(17) . . . . ?
C32 C27 C19 N3 81.3(3) . . . . ?
C32 C27 C19 C20 -99.7(2) . . . . ?
C32 C27 C28 C29 -1.0(3) . . . . ?
C32 C31 C30 C29 -0.7(4) . . . . ?
C7 N1 C15 C16 120.8(2) . . . . ?
C7 C6 C1 O1 -5.3(3) . . . . ?
C7 C6 C1 C2 172.69(18) . . . . ?
C7 C6 C5 C4 -176.31(18) . . . . ?
C7 C9 C10 C11 177.9(2) . . . . ?
C27 C32 C31 C30 -0.5(4) . . . . ?
C20 C25 C24 C23 2.4(3) . . . . ?
C20 C21 C22 C23 0.8(3) . . . . ?
C20 C21 C22 C26 -178.2(2) . . . . ?
C16 N2 C17 C18 -78.1(2) . . . . ?
C24 C25 C20 C21 -2.4(3) . . . . ?
C24 C25 C20 C19 179.94(17) . . . . ?
C24 C23 C22 C21 -1.0(3) . . . . ?
C24 C23 C22 C26 178.2(2) . . . . ?
C31 C32 C27 C19 -179.5(2) . . . . ?
C31 C32 C27 C28 1.3(3) . . . . ?
C6 C7 C9 C14 -105.0(2) . . . . ?
C6 C7 C9 C10 77.2(3) . . . . ?
C6 C5 C4 C8 -179.0(2) . . . . ?
C6 C5 C4 C3 3.4(3) . . . . ?
C15 N1 C7 C6 -168.14(17) . . . . ?
C15 N1 C7 C9 6.7(3) . . . . ?
C21 C20 C19 N3 -172.45(18) . . . . ?
C21 C20 C19 C27 8.6(3) . . . . ?
C19 N3 C18 C17 177.84(18) . . . . ?
C19 C27 C28 C29 179.8(2) . . . . ?
C19 C20 C21 C22 178.67(18) . . . . ?
C2 C3 C4 C8 179.6(2) . . . . ?
C2 C3 C4 C5 -2.6(3) . . . . ?
C1 C6 C5 C4 -0.3(3) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C28 C27 C19 N3 -99.6(2) . . . . ?
C28 C27 C19 C20 79.4(3) . . . . ?
C28 C29 C30 C31 0.9(3) . . . . ?
C12 C11 C10 C9 0.4(4) . . . . ?
C17 N2 C16 C15 95.6(2) . . . . ?
C5 C6 C1 O1 178.83(18) . . . . ?
C5 C6 C1 C2 -3.2(3) . . . . ?
C3 C2 C1 O1 -178.0(2) . . . . ?
C3 C2 C1 C6 4.1(3) . . . . ?
C18 N3 C19 C27 -3.5(3) . . . . ?
C18 N3 C19 C20 177.57(17) . . . . ?
C14 C9 C10 C11 0.0(3) . . . . ?
C30 C29 C28 C27 -0.2(4) . . . . ?
C9 C7 C6 C1 -141.1(2) . . . . ?
C9 C7 C6 C5 34.5(3) . . . . ?
C9 C14 C13 C12 1.3(4) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C13 C14 C9 C7 -178.6(2) . . . . ?
C13 C14 C9 C10 -0.8(3) . . . . ?

_shelx_SHELXL_version_number     2016/6

_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_lp244-2
_database_code_depnum_ccdc_archive 'CCDC 1525804'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_audit_creation_date             2017-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H31 Fe N6 O2'
_chemical_formula_sum            'C32 H31 Fe N6 O2'
_chemical_formula_weight         587.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.7577(5)
_cell_length_b                   18.8838(6)
_cell_length_c                   16.1938(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5736.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    37445
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.51
_cell_measurement_theta_min      4.30
_shelx_estimated_absorpt_T_max   0.660
_shelx_estimated_absorpt_T_min   0.464
_exptl_absorpt_coefficient_mu    4.539
_exptl_absorpt_correction_T_max  0.443
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   X-AREA
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'blackish red'
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51484
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.595
_diffrn_reflns_theta_min         4.300
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4017
_reflns_number_total             5512
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      0.878
_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)+(0.0428P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0717
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.62227(2) 0.54750(2) 0.48628(2) 0.02099(8) Uani 1 1 d . . . . .
O1 O 0.56700(6) 0.53825(6) 0.38534(7) 0.0231(3) Uani 1 1 d . . . . .
O2 O 0.71122(6) 0.54407(6) 0.42925(8) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.60363(7) 0.65827(7) 0.46713(9) 0.0233(3) Uani 1 1 d . . . . .
N2 N 0.54177(8) 0.57316(8) 0.58015(10) 0.0274(3) Uani 1 1 d . . . . .
H2 H 0.497581 0.545543 0.567629 0.033 Uiso 1 1 calc R . . . .
N3 N 0.68604(8) 0.57612(8) 0.59234(9) 0.0240(3) Uani 1 1 d . . . . .
N4 N 0.61116(8) 0.44363(8) 0.51336(10) 0.0300(4) Uani 1 1 d . . . . .
N5 N 0.65913(10) 0.40479(9) 0.53086(12) 0.0419(4) Uani 1 1 d . . . . .
N6 N 0.70476(14) 0.36576(13) 0.5451(2) 0.0860(9) Uani 1 1 d . . . . .
C1 C 0.58529(8) 0.57402(9) 0.31841(11) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.58329(9) 0.53965(9) 0.24154(11) 0.0225(4) Uani 1 1 d . . . . .
H2A H 0.566787 0.492130 0.239340 0.027 Uiso 1 1 calc R . . . .
C3 C 0.60428(10) 0.57197(9) 0.16899(12) 0.0265(4) Uani 1 1 d . . . . .
C4 C 0.62701(10) 0.64266(9) 0.17167(12) 0.0294(4) Uani 1 1 d . . . . .
H4 H 0.643208 0.665408 0.122829 0.035 Uiso 1 1 calc R . . . .
C5 C 0.62575(10) 0.67879(9) 0.24504(12) 0.0278(4) Uani 1 1 d . . . . .
H5 H 0.638824 0.727394 0.245360 0.033 Uiso 1 1 calc R . . . .
C6 C 0.60584(9) 0.64662(9) 0.31988(11) 0.0224(4) Uani 1 1 d . . . . .
C7 C 0.60135(9) 0.68835(9) 0.39543(12) 0.0230(4) Uani 1 1 d . . . . .
C8 C 0.59140(10) 0.76677(9) 0.38688(12) 0.0255(4) Uani 1 1 d . . . . .
C9 C 0.52707(10) 0.79350(10) 0.35740(12) 0.0303(4) Uani 1 1 d . . . . .
H9 H 0.489938 0.762161 0.341391 0.036 Uiso 1 1 calc R . . . .
C10 C 0.51750(12) 0.86624(10) 0.35154(13) 0.0355(5) Uani 1 1 d . . . . .
H10 H 0.473024 0.884726 0.333591 0.043 Uiso 1 1 calc R . . . .
C11 C 0.57244(13) 0.91187(10) 0.37172(13) 0.0381(5) Uani 1 1 d . . . . .
H11 H 0.565778 0.961577 0.366965 0.046 Uiso 1 1 calc R . . . .
C12 C 0.63661(12) 0.88556(10) 0.39860(13) 0.0362(5) Uani 1 1 d . . . . .
H12 H 0.674541 0.917120 0.411126 0.043 Uiso 1 1 calc R . . . .
C13 C 0.64639(11) 0.81286(10) 0.40762(12) 0.0314(4) Uani 1 1 d . . . . .
H13 H 0.690354 0.794860 0.427815 0.038 Uiso 1 1 calc R . . . .
C14 C 0.58202(10) 0.69492(9) 0.54278(12) 0.0274(4) Uani 1 1 d . . . . .
H14A H 0.563793 0.742859 0.529869 0.033 Uiso 1 1 calc R . . . .
H14B H 0.622873 0.699443 0.581117 0.033 Uiso 1 1 calc R . . . .
C15 C 0.52321(10) 0.64934(10) 0.58122(13) 0.0308(4) Uani 1 1 d . . . . .
H15A H 0.515210 0.664594 0.638967 0.037 Uiso 1 1 calc R . . . .
H15B H 0.478270 0.656636 0.550320 0.037 Uiso 1 1 calc R . . . .
C16 C 0.57246(10) 0.54591(10) 0.65758(12) 0.0306(4) Uani 1 1 d . . . . .
H16A H 0.574816 0.493577 0.655237 0.037 Uiso 1 1 calc R . . . .
H16B H 0.541379 0.559275 0.704463 0.037 Uiso 1 1 calc R . . . .
C17 C 0.64645(10) 0.57551(10) 0.67130(12) 0.0286(4) Uani 1 1 d . . . . .
H17A H 0.643050 0.624272 0.693397 0.034 Uiso 1 1 calc R . . . .
H17B H 0.672170 0.546048 0.712159 0.034 Uiso 1 1 calc R . . . .
C18 C 0.74802(9) 0.60675(8) 0.59018(11) 0.0225(4) Uani 1 1 d . . . . .
C19 C 0.77733(9) 0.63798(9) 0.66814(12) 0.0246(4) Uani 1 1 d . . . . .
C20 C 0.77569(10) 0.71107(10) 0.68070(13) 0.0310(4) Uani 1 1 d . . . . .
H20 H 0.759341 0.741622 0.638111 0.037 Uiso 1 1 calc R . . . .
C21 C 0.79794(11) 0.73884(11) 0.75537(14) 0.0399(5) Uani 1 1 d . . . . .
H21 H 0.795673 0.788506 0.764352 0.048 Uiso 1 1 calc R . . . .
C22 C 0.82345(11) 0.69507(12) 0.81711(14) 0.0414(5) Uani 1 1 d . . . . .
H22 H 0.839084 0.714747 0.867970 0.050 Uiso 1 1 calc R . . . .
C23 C 0.82622(10) 0.62268(11) 0.80483(13) 0.0357(5) Uani 1 1 d . . . . .
H23 H 0.844358 0.592538 0.846832 0.043 Uiso 1 1 calc R . . . .
C24 C 0.80237(10) 0.59433(10) 0.73084(12) 0.0287(4) Uani 1 1 d . . . . .
H24 H 0.803150 0.544486 0.722925 0.034 Uiso 1 1 calc R . . . .
C25 C 0.79015(9) 0.61281(8) 0.51433(12) 0.0230(4) Uani 1 1 d . . . . .
C26 C 0.85591(9) 0.64904(9) 0.51624(13) 0.0289(4) Uani 1 1 d . . . . .
H26 H 0.870926 0.670198 0.566540 0.035 Uiso 1 1 calc R . . . .
C27 C 0.89892(10) 0.65481(10) 0.44814(13) 0.0328(5) Uani 1 1 d . . . . .
H27 H 0.942886 0.679548 0.452044 0.039 Uiso 1 1 calc R . . . .
C28 C 0.87838(10) 0.62431(9) 0.37243(12) 0.0299(4) Uani 1 1 d . . . . .
C29 C 0.81488(10) 0.58797(9) 0.36964(12) 0.0272(4) Uani 1 1 d . . . . .
H29 H 0.800835 0.566820 0.318964 0.033 Uiso 1 1 calc R . . . .
C30 C 0.76978(9) 0.58076(9) 0.43864(11) 0.0227(4) Uani 1 1 d . . . . .
C31 C 0.60249(12) 0.53291(10) 0.08821(13) 0.0373(5) Uani 1 1 d . . . . .
H31A H 0.565054 0.552902 0.053014 0.056 Uiso 1 1 calc GR . . . .
H31B H 0.592526 0.482714 0.098341 0.056 Uiso 1 1 calc GR . . . .
H31C H 0.648721 0.537638 0.060563 0.056 Uiso 1 1 calc GR . . . .
C32 C 0.92474(11) 0.63195(12) 0.29758(15) 0.0425(5) Uani 1 1 d . . . . .
H32A H 0.965882 0.600240 0.302431 0.064 Uiso 1 1 calc GR . . . .
H32B H 0.941333 0.681018 0.293242 0.064 Uiso 1 1 calc GR . . . .
H32C H 0.897311 0.619589 0.248134 0.064 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.9436(12) . ?
Fe1 O2 1.9081(12) . ?
Fe1 N1 2.1434(14) . ?
Fe1 N2 2.1967(15) . ?
Fe1 N3 2.1616(15) . ?
Fe1 N4 2.0207(15) . ?
O1 C1 1.322(2) . ?
O2 C30 1.308(2) . ?
N1 C7 1.293(2) . ?
N1 C14 1.464(2) . ?
N2 H2 1.0000 . ?
N2 C15 1.480(2) . ?
N2 C16 1.473(3) . ?
N3 C17 1.479(2) . ?
N3 C18 1.299(2) . ?
N4 N5 1.195(2) . ?
N5 N6 1.153(3) . ?
C1 C2 1.404(3) . ?
C1 C6 1.424(2) . ?
C2 H2A 0.9500 . ?
C2 C3 1.381(3) . ?
C3 C4 1.402(3) . ?
C3 C31 1.502(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(3) . ?
C6 C7 1.458(3) . ?
C7 C8 1.499(2) . ?
C8 C9 1.392(3) . ?
C8 C13 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(3) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.531(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.513(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.498(3) . ?
C18 C25 1.465(3) . ?
C19 C20 1.395(3) . ?
C19 C24 1.390(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.411(2) . ?
C25 C30 1.419(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.408(3) . ?
C28 C29 1.375(3) . ?
C28 C32 1.499(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.408(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
O1 Fe1 N1 83.05(5) . . ?
O1 Fe1 N2 103.60(5) . . ?
O1 Fe1 N3 170.36(5) . . ?
O1 Fe1 N4 92.31(6) . . ?
O2 Fe1 O1 93.23(5) . . ?
O2 Fe1 N1 96.07(5) . . ?
O2 Fe1 N2 160.64(5) . . ?
O2 Fe1 N3 84.79(5) . . ?
O2 Fe1 N4 99.34(6) . . ?
N1 Fe1 N2 76.86(6) . . ?
N1 Fe1 N3 87.78(6) . . ?
N3 Fe1 N2 77.03(6) . . ?
N4 Fe1 N1 164.14(6) . . ?
N4 Fe1 N2 89.60(6) . . ?
N4 Fe1 N3 97.32(6) . . ?
C1 O1 Fe1 120.33(10) . . ?
C30 O2 Fe1 131.32(11) . . ?
C7 N1 Fe1 124.33(12) . . ?
C7 N1 C14 122.30(15) . . ?
C14 N1 Fe1 112.66(11) . . ?
Fe1 N2 H2 108.3 . . ?
C15 N2 Fe1 112.59(11) . . ?
C15 N2 H2 108.3 . . ?
C16 N2 Fe1 104.08(11) . . ?
C16 N2 H2 108.3 . . ?
C16 N2 C15 114.93(15) . . ?
C17 N3 Fe1 114.03(11) . . ?
C18 N3 Fe1 125.82(13) . . ?
C18 N3 C17 118.44(15) . . ?
N5 N4 Fe1 124.73(13) . . ?
N6 N5 N4 177.3(3) . . ?
O1 C1 C2 118.92(15) . . ?
O1 C1 C6 123.24(16) . . ?
C2 C1 C6 117.83(16) . . ?
C1 C2 H2A 118.6 . . ?
C3 C2 C1 122.83(16) . . ?
C3 C2 H2A 118.6 . . ?
C2 C3 C4 118.75(17) . . ?
C2 C3 C31 121.16(16) . . ?
C4 C3 C31 120.08(17) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.72(17) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.46(16) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C7 121.24(16) . . ?
C5 C6 C1 118.25(16) . . ?
C5 C6 C7 120.34(15) . . ?
N1 C7 C6 120.95(15) . . ?
N1 C7 C8 121.40(16) . . ?
C6 C7 C8 117.62(16) . . ?
C9 C8 C7 119.86(16) . . ?
C13 C8 C7 120.23(17) . . ?
C13 C8 C9 119.91(17) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.61(19) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.19(18) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.36(19) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.59(19) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
N1 C14 H14A 110.6 . . ?
N1 C14 H14B 110.6 . . ?
N1 C14 C15 105.89(14) . . ?
H14A C14 H14B 108.7 . . ?
C15 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
N2 C15 C14 111.85(15) . . ?
N2 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 C17 110.78(15) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
N3 C17 C16 109.68(15) . . ?
N3 C17 H17A 109.7 . . ?
N3 C17 H17B 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N3 C18 C19 118.76(16) . . ?
N3 C18 C25 122.69(16) . . ?
C25 C18 C19 118.55(15) . . ?
C20 C19 C18 120.28(16) . . ?
C24 C19 C18 120.42(15) . . ?
C24 C19 C20 119.19(18) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.74(19) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.67(19) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.01(19) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.61(19) . . ?
C24 C23 H23 120.2 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.76(18) . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C18 119.42(17) . . ?
C26 C25 C30 117.45(17) . . ?
C30 C25 C18 123.06(15) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 C25 122.38(19) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.46(17) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C32 120.40(18) . . ?
C29 C28 C27 118.00(17) . . ?
C29 C28 C32 121.60(19) . . ?
C28 C29 H29 118.6 . . ?
C28 C29 C30 122.86(18) . . ?
C30 C29 H29 118.6 . . ?
O2 C30 C25 123.54(16) . . ?
O2 C30 C29 117.63(16) . . ?
C29 C30 C25 118.83(15) . . ?
C3 C31 H31A 109.5 . . ?
C3 C31 H31B 109.5 . . ?
C3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 O1 C1 C2 137.51(13) . . . . ?
Fe1 O1 C1 C6 -43.7(2) . . . . ?
Fe1 O2 C30 C25 26.2(2) . . . . ?
Fe1 O2 C30 C29 -154.38(12) . . . . ?
Fe1 N1 C7 C6 5.1(2) . . . . ?
Fe1 N1 C7 C8 -177.15(12) . . . . ?
Fe1 N1 C14 C15 -47.86(16) . . . . ?
Fe1 N2 C15 C14 -21.85(19) . . . . ?
Fe1 N2 C16 C17 53.93(16) . . . . ?
Fe1 N3 C17 C16 6.83(19) . . . . ?
Fe1 N3 C18 C19 165.95(11) . . . . ?
Fe1 N3 C18 C25 -13.3(2) . . . . ?
O1 C1 C2 C3 -177.25(15) . . . . ?
O1 C1 C6 C5 178.60(15) . . . . ?
O1 C1 C6 C7 -6.0(3) . . . . ?
N1 C7 C8 C9 -108.6(2) . . . . ?
N1 C7 C8 C13 71.9(2) . . . . ?
N1 C14 C15 N2 44.5(2) . . . . ?
N2 C16 C17 N3 -41.2(2) . . . . ?
N3 C18 C19 C20 -103.3(2) . . . . ?
N3 C18 C19 C24 72.7(2) . . . . ?
N3 C18 C25 C26 177.77(16) . . . . ?
N3 C18 C25 C30 -5.4(3) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C1 C2 C3 C31 178.94(17) . . . . ?
C1 C6 C7 N1 24.8(2) . . . . ?
C1 C6 C7 C8 -153.03(16) . . . . ?
C2 C1 C6 C5 -2.6(2) . . . . ?
C2 C1 C6 C7 172.79(15) . . . . ?
C2 C3 C4 C5 -2.1(3) . . . . ?
C3 C4 C5 C6 3.4(3) . . . . ?
C4 C5 C6 C1 -1.0(3) . . . . ?
C4 C5 C6 C7 -176.40(17) . . . . ?
C5 C6 C7 N1 -159.87(17) . . . . ?
C5 C6 C7 C8 22.3(2) . . . . ?
C6 C1 C2 C3 3.9(2) . . . . ?
C6 C7 C8 C9 69.2(2) . . . . ?
C6 C7 C8 C13 -110.2(2) . . . . ?
C7 N1 C14 C15 122.91(17) . . . . ?
C7 C8 C9 C10 178.41(18) . . . . ?
C7 C8 C13 C12 179.39(18) . . . . ?
C8 C9 C10 C11 2.6(3) . . . . ?
C9 C8 C13 C12 -0.1(3) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C10 C11 C12 C13 -1.5(3) . . . . ?
C11 C12 C13 C8 1.9(3) . . . . ?
C13 C8 C9 C10 -2.1(3) . . . . ?
C14 N1 C7 C6 -164.60(15) . . . . ?
C14 N1 C7 C8 13.2(2) . . . . ?
C15 N2 C16 C17 -69.7(2) . . . . ?
C16 N2 C15 C14 97.10(18) . . . . ?
C17 N3 C18 C19 1.8(2) . . . . ?
C17 N3 C18 C25 -177.40(15) . . . . ?
C18 N3 C17 C16 172.79(16) . . . . ?
C18 C19 C20 C21 175.15(17) . . . . ?
C18 C19 C24 C23 -176.71(17) . . . . ?
C18 C25 C26 C27 178.00(16) . . . . ?
C18 C25 C30 O2 1.2(3) . . . . ?
C18 C25 C30 C29 -178.23(15) . . . . ?
C19 C18 C25 C26 -1.4(2) . . . . ?
C19 C18 C25 C30 175.34(15) . . . . ?
C19 C20 C21 C22 1.6(3) . . . . ?
C20 C19 C24 C23 -0.7(3) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
C22 C23 C24 C19 1.6(3) . . . . ?
C24 C19 C20 C21 -0.9(3) . . . . ?
C25 C18 C19 C20 76.0(2) . . . . ?
C25 C18 C19 C24 -108.06(19) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C25 C30 O2 178.07(15) . . . . ?
C26 C25 C30 C29 -1.4(2) . . . . ?
C26 C27 C28 C29 -1.0(3) . . . . ?
C26 C27 C28 C32 178.72(17) . . . . ?
C27 C28 C29 C30 0.6(3) . . . . ?
C28 C29 C30 O2 -178.90(16) . . . . ?
C28 C29 C30 C25 0.6(3) . . . . ?
C30 C25 C26 C27 1.0(3) . . . . ?
C31 C3 C4 C5 177.37(18) . . . . ?
C32 C28 C29 C30 -179.10(17) . . . . ?

_shelx_SHELXL_version_number     2016/6

_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_lp238-2
_database_code_depnum_ccdc_archive 'CCDC 1525805'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_audit_creation_date             2017-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H29 Br2 Fe N6 O2'
_chemical_formula_sum            'C32 H29 Br2 Fe N6 O2'
_chemical_formula_weight         745.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8877(2)
_cell_length_b                   12.8918(2)
_cell_length_c                   13.8494(2)
_cell_angle_alpha                102.1670(10)
_cell_angle_beta                 97.8370(10)
_cell_angle_gamma                109.2430(10)
_cell_volume                     1588.28(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    127208
_cell_measurement_temperature    110
_cell_measurement_theta_max      72.04
_cell_measurement_theta_min      3.35
_shelx_estimated_absorpt_T_max   0.484
_shelx_estimated_absorpt_T_min   0.379
_exptl_absorpt_coefficient_mu    7.070
_exptl_absorpt_correction_T_max  0.313
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   X-AREA
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish black'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            57949
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.34
_diffrn_reflns_theta_min         3.35
_diffrn_ambient_temperature      110.0
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5426
_reflns_number_total             5978
_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       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2011 (Burla et al., 2007)'
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5978
_refine_ls_number_restraints     483
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.081
_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)+(0.0569P)²+0.4003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0908
_refine_special_details          ', OLEX2 solvent masking'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 Fe1-N2A \\sim Fe1-N2B
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C19A) = Uanis(C19B)
Uanis(C18A) = Uanis(C18B)
Uanis(C17A) = Uanis(C17B)
Uanis(C16A) = Uanis(C16B)
Uanis(C15A) = Uanis(C15B)
Uanis(C14A) = Uanis(C14B)
Uanis(N2A) = Uanis(N2B)
4. 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
5. Same fragment restrains
{C14B, C15B, C16B, N2B, C17B, C18B, C19B} sigma for 1-2: 0.01, 1-3: 0.04
as
{C14A, C15A, C16A, N2A, C17A, C18A, C19A}
6. Others
 Sof(C14B)=Sof(H14C)=Sof(H14D)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(C16B)=
 Sof(H16C)=Sof(H16D)=Sof(N2B)=Sof(H2B)=Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(C18B)=
 Sof(H18C)=Sof(H18D)=Sof(C19B)=Sof(H19C)=Sof(H19D)=1-FVAR(1)
 Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C16A)=
 Sof(H16A)=Sof(H16B)=Sof(N2A)=Sof(H2A)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=
 Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(H19A)=Sof(H19B)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 N2A(H2A), N2B(H2B)
7.b Secondary CH2 refined with riding coordinates:
 C14A(H14A,H14B), C15A(H15A,H15B), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,
 H18B), C19A(H19A,H19B), C14B(H14C,H14D), C15B(H15C,H15D), C16B(H16C,H16D),
 C17B(H17C,H17D), C18B(H18C,H18D), C19B(H19C,H19D)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.16151(3) 0.09135(2) -0.07890(2) 0.04454(10) Uani 1 1 d . U . . .
Br2 Br 0.76790(3) 0.86238(3) 0.77090(2) 0.04421(10) Uani 1 1 d . U . . .
Fe1 Fe 0.25910(4) 0.62131(3) 0.27147(3) 0.02601(10) Uani 1 1 d D U . . .
O1 O 0.25209(17) 0.57697(14) 0.12591(12) 0.0299(3) Uani 1 1 d . U . . .
O2 O 0.25543(17) 0.67531(15) 0.41241(12) 0.0328(4) Uani 1 1 d . U . . .
N1 N 0.0507(2) 0.48938(17) 0.23467(15) 0.0292(4) Uani 1 1 d . U . . .
N3 N 0.4470(2) 0.77252(16) 0.30193(15) 0.0279(4) Uani 1 1 d . U . . .
N4 N 0.3766(2) 0.52703(19) 0.30353(16) 0.0352(5) Uani 1 1 d . U . . .
N5 N 0.4655(3) 0.5064(2) 0.25901(19) 0.0478(6) Uani 1 1 d . U . . .
N6 N 0.5502(4) 0.4838(4) 0.2183(3) 0.0857(12) Uani 1 1 d . U . . .
C1 C 0.2238(2) 0.4695(2) 0.07961(17) 0.0281(5) Uani 1 1 d . U . . .
C2 C 0.3045(3) 0.4439(2) 0.00784(18) 0.0316(5) Uani 1 1 d . U . . .
H2 H 0.373911 0.504935 -0.008507 0.038 Uiso 1 1 calc R . . . .
C3 C 0.2862(3) 0.3338(2) -0.03917(19) 0.0349(5) Uani 1 1 d . U . . .
H3 H 0.344257 0.318799 -0.085628 0.042 Uiso 1 1 calc R . . . .
C4 C 0.1814(3) 0.2446(2) -0.01775(19) 0.0355(5) Uani 1 1 d . U . . .
C5 C 0.0932(3) 0.2650(2) 0.04661(18) 0.0321(5) Uani 1 1 d . U . . .
H5 H 0.017978 0.202439 0.056677 0.038 Uiso 1 1 calc R . . . .
C6 C 0.1126(2) 0.3765(2) 0.09744(17) 0.0279(5) Uani 1 1 d . U . . .
C7 C 0.0146(2) 0.3953(2) 0.16460(17) 0.0279(5) Uani 1 1 d . U . . .
C8 C -0.1323(2) 0.3007(2) 0.14547(17) 0.0285(5) Uani 1 1 d . U . . .
C9 C -0.2497(3) 0.2966(2) 0.07464(19) 0.0353(5) Uani 1 1 d . U . . .
H9 H -0.236466 0.352422 0.038026 0.042 Uiso 1 1 calc R . . . .
C10 C -0.3864(3) 0.2102(3) 0.0578(2) 0.0413(6) Uani 1 1 d . U . . .
H10 H -0.467231 0.208015 0.010596 0.050 Uiso 1 1 calc R . . . .
C11 C -0.4052(3) 0.1275(2) 0.1095(2) 0.0394(6) Uani 1 1 d . U . . .
H11 H -0.498333 0.067940 0.096924 0.047 Uiso 1 1 calc R . . . .
C12 C -0.2884(3) 0.1315(2) 0.1796(2) 0.0378(6) Uani 1 1 d . U . . .
H12 H -0.301446 0.074455 0.214831 0.045 Uiso 1 1 calc R . . . .
C13 C -0.1520(3) 0.2187(2) 0.19852(19) 0.0334(5) Uani 1 1 d . U . . .
H13 H -0.072408 0.222159 0.247680 0.040 Uiso 1 1 calc R . . . .
C14A C -0.044(3) 0.5179(14) 0.301(2) 0.030(3) Uani 0.493(3) 1 d D U P A 1
H14A H -0.002917 0.517745 0.370042 0.036 Uiso 0.493(3) 1 calc R . P A 1
H14B H -0.142024 0.455736 0.277392 0.036 Uiso 0.493(3) 1 calc R . P A 1
C15A C -0.0653(6) 0.6301(5) 0.3077(5) 0.0388(9) Uani 0.493(3) 1 d D U P A 1
H15A H -0.171050 0.608823 0.278570 0.047 Uiso 0.493(3) 1 calc R . P A 1
H15B H -0.050163 0.665549 0.380978 0.047 Uiso 0.493(3) 1 calc R . P A 1
C16A C 0.0041(7) 0.7145(5) 0.2707(5) 0.0365(12) Uani 0.493(3) 1 d D U P A 1
H16A H 0.031785 0.785286 0.326148 0.044 Uiso 0.493(3) 1 calc R . P A 1
H16B H -0.071577 0.717478 0.217719 0.044 Uiso 0.493(3) 1 calc R . P A 1
N2A N 0.1356(7) 0.7273(6) 0.2263(9) 0.0294(17) Uani 0.493(3) 1 d D U P A 1
H2A H 0.100316 0.700282 0.150901 0.035 Uiso 0.493(3) 1 calc R . P A 1
C17A C 0.2263(5) 0.8507(4) 0.2529(4) 0.0334(7) Uani 0.493(3) 1 d D U P A 1
H17A H 0.262540 0.878658 0.327389 0.040 Uiso 0.493(3) 1 calc R . P A 1
H17B H 0.162650 0.891598 0.233374 0.040 Uiso 0.493(3) 1 calc R . P A 1
C18A C 0.3560(15) 0.882(2) 0.205(3) 0.0374(6) Uani 0.493(3) 1 d D U P A 1
H18A H 0.416916 0.963306 0.236754 0.045 Uiso 0.493(3) 1 calc R . P A 1
H18B H 0.318822 0.873641 0.132349 0.045 Uiso 0.493(3) 1 calc R . P A 1
C19A C 0.456(2) 0.813(2) 0.210(3) 0.029(2) Uani 0.493(3) 1 d D U P A 1
H19A H 0.423336 0.747186 0.149335 0.034 Uiso 0.493(3) 1 calc R . P A 1
H19B H 0.558498 0.861693 0.213747 0.034 Uiso 0.493(3) 1 calc R . P A 1
C14B C -0.066(3) 0.5046(13) 0.286(2) 0.030(3) Uani 0.507(3) 1 d D U P A 2
H14C H -0.029005 0.531186 0.360887 0.036 Uiso 0.507(3) 1 calc R . P A 2
H14D H -0.152081 0.432198 0.269126 0.036 Uiso 0.507(3) 1 calc R . P A 2
C15B C -0.1060(6) 0.5942(5) 0.2471(5) 0.0388(9) Uani 0.507(3) 1 d D U P A 2
H15C H -0.181584 0.551579 0.183659 0.047 Uiso 0.507(3) 1 calc R . P A 2
H15D H -0.156990 0.624431 0.296272 0.047 Uiso 0.507(3) 1 calc R . P A 2
C16B C -0.0148(6) 0.6861(5) 0.2267(5) 0.0365(12) Uani 0.507(3) 1 d D U P A 2
H16C H -0.049491 0.747894 0.253469 0.044 Uiso 0.507(3) 1 calc R . P A 2
H16D H -0.042327 0.669191 0.152005 0.044 Uiso 0.507(3) 1 calc R . P A 2
N2B N 0.1480(7) 0.7434(6) 0.2515(8) 0.0294(17) Uani 0.507(3) 1 d D U P A 2
H2B H 0.174977 0.801198 0.318621 0.035 Uiso 0.507(3) 1 calc R . P A 2
C17B C 0.1969(5) 0.8079(4) 0.1775(4) 0.0334(7) Uani 0.507(3) 1 d D U P A 2
H17C H 0.137023 0.855155 0.169915 0.040 Uiso 0.507(3) 1 calc R . P A 2
H17D H 0.177034 0.752627 0.110844 0.040 Uiso 0.507(3) 1 calc R . P A 2
C18B C 0.3564(14) 0.8844(19) 0.205(2) 0.0374(6) Uani 0.507(3) 1 d D U P A 2
H18C H 0.373495 0.943758 0.268534 0.045 Uiso 0.507(3) 1 calc R . P A 2
H18D H 0.376036 0.923741 0.151307 0.045 Uiso 0.507(3) 1 calc R . P A 2
C19B C 0.469(2) 0.828(2) 0.219(3) 0.029(2) Uani 0.507(3) 1 d D U P A 2
H19C H 0.457308 0.770230 0.155780 0.034 Uiso 0.507(3) 1 calc R . P A 2
H19D H 0.569802 0.886112 0.236123 0.034 Uiso 0.507(3) 1 calc R . P A 2
C20 C 0.5415(2) 0.82153(19) 0.38793(18) 0.0276(5) Uani 1 1 d . U . . .
C21 C 0.6829(2) 0.9165(2) 0.39652(17) 0.0282(5) Uani 1 1 d . U . . .
C22 C 0.7023(3) 1.0298(2) 0.43672(19) 0.0332(5) Uani 1 1 d . U . . .
H22 H 0.625800 1.048079 0.461791 0.040 Uiso 1 1 calc R . . . .
C23 C 0.8329(3) 1.1167(2) 0.4405(2) 0.0349(5) Uani 1 1 d . U . . .
H23 H 0.845510 1.194191 0.467565 0.042 Uiso 1 1 calc R . . . .
C24 C 0.9452(3) 1.0899(2) 0.4046(2) 0.0354(5) Uani 1 1 d . U . . .
H24 H 1.034686 1.149060 0.407047 0.043 Uiso 1 1 calc R . . . .
C25 C 0.9265(3) 0.9773(2) 0.3654(2) 0.0392(6) Uani 1 1 d . U . . .
H25 H 1.003266 0.959100 0.340750 0.047 Uiso 1 1 calc R . . . .
C26 C 0.7967(3) 0.8905(2) 0.3618(2) 0.0362(5) Uani 1 1 d . U . . .
H26 H 0.785174 0.813095 0.335520 0.043 Uiso 1 1 calc R . . . .
C27 C 0.5134(2) 0.7872(2) 0.48036(18) 0.0278(5) Uani 1 1 d . U . . .
C28 C 0.6298(3) 0.8310(2) 0.56685(18) 0.0308(5) Uani 1 1 d . U . . .
H28 H 0.724197 0.879283 0.563382 0.037 Uiso 1 1 calc R . . . .
C29 C 0.6083(3) 0.8048(2) 0.65592(19) 0.0340(5) Uani 1 1 d . U . . .
C30 C 0.4703(3) 0.7376(2) 0.66454(19) 0.0379(6) Uani 1 1 d . U . . .
H30 H 0.456377 0.720320 0.726681 0.046 Uiso 1 1 calc R . . . .
C31 C 0.3542(3) 0.6965(2) 0.58173(19) 0.0374(6) Uani 1 1 d . U . . .
H31 H 0.259299 0.652724 0.588288 0.045 Uiso 1 1 calc R . . . .
C32 C 0.3721(3) 0.7176(2) 0.48762(18) 0.0294(5) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C4 1.911(3) . ?
Br2 C29 1.903(2) . ?
Fe1 O1 1.9610(16) . ?
Fe1 O2 1.9389(17) . ?
Fe1 N1 2.1066(19) . ?
Fe1 N3 2.1173(19) . ?
Fe1 N4 2.010(2) . ?
Fe1 N2A 2.237(3) . ?
Fe1 N2B 2.237(3) . ?
O1 C1 1.316(3) . ?
O2 C32 1.315(3) . ?
N1 C7 1.290(3) . ?
N1 C14A 1.47(3) . ?
N1 C14B 1.48(3) . ?
N3 C19A 1.47(4) . ?
N3 C19B 1.47(4) . ?
N3 C20 1.297(3) . ?
N4 N5 1.207(3) . ?
N5 N6 1.152(4) . ?
C1 C2 1.409(3) . ?
C1 C6 1.427(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C4 C5 1.374(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(3) . ?
C6 C7 1.473(3) . ?
C7 C8 1.503(3) . ?
C8 C9 1.393(3) . ?
C8 C13 1.388(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C13 H13 0.9500 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.516(9) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.326(7) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A N2A 1.488(7) . ?
N2A H2A 1.0000 . ?
N2A C17A 1.481(8) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.502(13) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.534(7) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.514(9) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.344(7) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B N2B 1.487(7) . ?
N2B H2B 1.0000 . ?
N2B C17B 1.485(8) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.502(13) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C19B 1.532(7) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20 C21 1.494(3) . ?
C20 C27 1.472(3) . ?
C21 C22 1.387(3) . ?
C21 C26 1.392(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.410(3) . ?
C27 C32 1.421(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(4) . ?
C29 C30 1.391(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.409(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 85.00(7) . . ?
O1 Fe1 N3 94.22(7) . . ?
O1 Fe1 N4 93.33(8) . . ?
O1 Fe1 N2A 83.1(3) . . ?
O1 Fe1 N2B 91.4(3) . . ?
O2 Fe1 O1 174.09(7) . . ?
O2 Fe1 N1 94.65(7) . . ?
O2 Fe1 N3 85.05(7) . . ?
O2 Fe1 N4 92.57(8) . . ?
O2 Fe1 N2A 91.0(3) . . ?
O2 Fe1 N2B 82.7(3) . . ?
N1 Fe1 N3 169.54(8) . . ?
N1 Fe1 N2A 84.92(19) . . ?
N1 Fe1 N2B 88.83(19) . . ?
N3 Fe1 N2A 84.63(19) . . ?
N3 Fe1 N2B 80.77(19) . . ?
N4 Fe1 N1 96.69(9) . . ?
N4 Fe1 N3 93.76(8) . . ?
N4 Fe1 N2A 175.9(2) . . ?
N4 Fe1 N2B 173.0(3) . . ?
C1 O1 Fe1 119.51(14) . . ?
C32 O2 Fe1 124.20(15) . . ?
C7 N1 Fe1 123.32(16) . . ?
C7 N1 C14A 125.4(9) . . ?
C7 N1 C14B 116.6(9) . . ?
C14A N1 Fe1 111.2(9) . . ?
C14B N1 Fe1 120.0(9) . . ?
C19A N3 Fe1 109.9(10) . . ?
C19B N3 Fe1 117.1(10) . . ?
C20 N3 Fe1 125.20(16) . . ?
C20 N3 C19A 124.9(11) . . ?
C20 N3 C19B 117.7(11) . . ?
N5 N4 Fe1 126.28(19) . . ?
N6 N5 N4 177.5(4) . . ?
O1 C1 C2 119.1(2) . . ?
O1 C1 C6 122.9(2) . . ?
C2 C1 C6 117.9(2) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.1(2) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(2) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 Br1 118.89(19) . . ?
C5 C4 Br1 119.94(19) . . ?
C5 C4 C3 121.2(2) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C7 121.7(2) . . ?
C5 C6 C1 118.8(2) . . ?
C5 C6 C7 119.4(2) . . ?
N1 C7 C6 122.0(2) . . ?
N1 C7 C8 121.3(2) . . ?
C6 C7 C8 116.7(2) . . ?
C9 C8 C7 119.4(2) . . ?
C13 C8 C7 120.6(2) . . ?
C13 C8 C9 120.0(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 119.8(2) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N1 C14A H14A 107.9 . . ?
N1 C14A H14B 107.9 . . ?
N1 C14A C15A 117.8(17) . . ?
H14A C14A H14B 107.2 . . ?
C15A C14A H14A 107.9 . . ?
C15A C14A H14B 107.9 . . ?
C14A C15A H15A 105.3 . . ?
C14A C15A H15B 105.3 . . ?
H15A C15A H15B 106.0 . . ?
C16A C15A C14A 128.1(13) . . ?
C16A C15A H15A 105.3 . . ?
C16A C15A H15B 105.3 . . ?
C15A C16A H16A 105.5 . . ?
C15A C16A H16B 105.5 . . ?
C15A C16A N2A 127.1(6) . . ?
H16A C16A H16B 106.1 . . ?
N2A C16A H16A 105.5 . . ?
N2A C16A H16B 105.5 . . ?
Fe1 N2A H2A 107.4 . . ?
C16A N2A Fe1 112.8(4) . . ?
C16A N2A H2A 107.4 . . ?
C17A N2A Fe1 113.6(4) . . ?
C17A N2A C16A 107.8(6) . . ?
C17A N2A H2A 107.4 . . ?
N2A C17A H17A 108.4 . . ?
N2A C17A H17B 108.4 . . ?
N2A C17A C18A 115.5(11) . . ?
H17A C17A H17B 107.5 . . ?
C18A C17A H17A 108.4 . . ?
C18A C17A H17B 108.4 . . ?
C17A C18A H18A 108.0 . . ?
C17A C18A H18B 108.0 . . ?
C17A C18A C19A 117.1(15) . . ?
H18A C18A H18B 107.3 . . ?
C19A C18A H18A 108.0 . . ?
C19A C18A H18B 108.0 . . ?
N3 C19A C18A 108(2) . . ?
N3 C19A H19A 110.1 . . ?
N3 C19A H19B 110.1 . . ?
C18A C19A H19A 110.1 . . ?
C18A C19A H19B 110.1 . . ?
H19A C19A H19B 108.4 . . ?
N1 C14B H14C 110.9 . . ?
N1 C14B H14D 110.9 . . ?
N1 C14B C15B 104.4(17) . . ?
H14C C14B H14D 108.9 . . ?
C15B C14B H14C 110.9 . . ?
C15B C14B H14D 110.9 . . ?
C14B C15B H15C 105.5 . . ?
C14B C15B H15D 105.5 . . ?
H15C C15B H15D 106.1 . . ?
C16B C15B C14B 127.3(11) . . ?
C16B C15B H15C 105.5 . . ?
C16B C15B H15D 105.5 . . ?
C15B C16B H16C 104.0 . . ?
C15B C16B H16D 104.0 . . ?
C15B C16B N2B 132.9(6) . . ?
H16C C16B H16D 105.5 . . ?
N2B C16B H16C 104.0 . . ?
N2B C16B H16D 104.0 . . ?
Fe1 N2B H2B 106.5 . . ?
C16B N2B Fe1 111.6(4) . . ?
C16B N2B H2B 106.5 . . ?
C17B N2B Fe1 114.3(4) . . ?
C17B N2B C16B 110.8(6) . . ?
C17B N2B H2B 106.5 . . ?
N2B C17B H17C 108.5 . . ?
N2B C17B H17D 108.5 . . ?
N2B C17B C18B 115.1(12) . . ?
H17C C17B H17D 107.5 . . ?
C18B C17B H17C 108.5 . . ?
C18B C17B H17D 108.5 . . ?
C17B C18B H18C 108.0 . . ?
C17B C18B H18D 108.0 . . ?
C17B C18B C19B 117.1(14) . . ?
H18C C18B H18D 107.3 . . ?
C19B C18B H18C 108.0 . . ?
C19B C18B H18D 108.0 . . ?
N3 C19B C18B 109.5(19) . . ?
N3 C19B H19C 109.8 . . ?
N3 C19B H19D 109.8 . . ?
C18B C19B H19C 109.8 . . ?
C18B C19B H19D 109.8 . . ?
H19C C19B H19D 108.2 . . ?
N3 C20 C21 120.7(2) . . ?
N3 C20 C27 121.7(2) . . ?
C27 C20 C21 117.7(2) . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 C26 119.4(2) . . ?
C26 C21 C20 119.1(2) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(2) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.1(2) . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C20 118.4(2) . . ?
C28 C27 C32 118.9(2) . . ?
C32 C27 C20 122.6(2) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(2) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 Br2 120.05(19) . . ?
C28 C29 C30 121.1(2) . . ?
C30 C29 Br2 118.89(19) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.1(2) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.9(2) . . ?
C32 C31 H31 119.1 . . ?
O2 C32 C27 123.7(2) . . ?
O2 C32 C31 118.0(2) . . ?
C31 C32 C27 118.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C4 C5 C6 175.62(18) . . . . ?
Br2 C29 C30 C31 179.5(2) . . . . ?
Fe1 O1 C1 C2 -138.27(18) . . . . ?
Fe1 O1 C1 C6 42.8(3) . . . . ?
Fe1 O2 C32 C27 36.9(3) . . . . ?
Fe1 O2 C32 C31 -145.92(19) . . . . ?
Fe1 N1 C7 C6 -5.8(3) . . . . ?
Fe1 N1 C7 C8 176.17(16) . . . . ?
Fe1 N1 C14A C15A 54.0(19) . . . . ?
Fe1 N1 C14B C15B 69.0(16) . . . . ?
Fe1 N3 C19A C18A 82.9(18) . . . . ?
Fe1 N3 C19B C18B 72(2) . . . . ?
Fe1 N3 C20 C21 169.76(16) . . . . ?
Fe1 N3 C20 C27 -11.0(3) . . . . ?
Fe1 N2A C17A C18A 60.8(14) . . . . ?
Fe1 N2B C17B C18B -62.4(13) . . . . ?
O1 C1 C2 C3 176.5(2) . . . . ?
O1 C1 C6 C5 -178.3(2) . . . . ?
O1 C1 C6 C7 4.1(3) . . . . ?
N1 C7 C8 C9 91.7(3) . . . . ?
N1 C7 C8 C13 -87.6(3) . . . . ?
N1 C14A C15A C16A -9(3) . . . . ?
N1 C14B C15B C16B -37(2) . . . . ?
N3 C20 C21 C22 101.1(3) . . . . ?
N3 C20 C21 C26 -77.8(3) . . . . ?
N3 C20 C27 C28 170.0(2) . . . . ?
N3 C20 C27 C32 -13.9(3) . . . . ?
C1 C2 C3 C4 2.1(4) . . . . ?
C1 C6 C7 N1 -23.1(3) . . . . ?
C1 C6 C7 C8 155.0(2) . . . . ?
C2 C1 C6 C5 2.7(3) . . . . ?
C2 C1 C6 C7 -174.8(2) . . . . ?
C2 C3 C4 Br1 -177.40(18) . . . . ?
C2 C3 C4 C5 2.3(4) . . . . ?
C3 C4 C5 C6 -4.0(4) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C4 C5 C6 C7 179.0(2) . . . . ?
C5 C6 C7 N1 159.4(2) . . . . ?
C5 C6 C7 C8 -22.5(3) . . . . ?
C6 C1 C2 C3 -4.6(3) . . . . ?
C6 C7 C8 C9 -86.5(3) . . . . ?
C6 C7 C8 C13 94.3(3) . . . . ?
C7 N1 C14A C15A -127.7(13) . . . . ?
C7 N1 C14B C15B -107.8(10) . . . . ?
C7 C8 C9 C10 -179.0(2) . . . . ?
C7 C8 C13 C12 -179.7(2) . . . . ?
C8 C9 C10 C11 -1.3(4) . . . . ?
C9 C8 C13 C12 1.1(4) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C12 C13 C8 -1.3(4) . . . . ?
C13 C8 C9 C10 0.2(4) . . . . ?
C14A N1 C7 C6 176.1(9) . . . . ?
C14A N1 C7 C8 -1.9(9) . . . . ?
C14A C15A C16A N2A -9.8(18) . . . . ?
C15A C16A N2A Fe1 -19.4(11) . . . . ?
C15A C16A N2A C17A -145.6(6) . . . . ?
C16A N2A C17A C18A -173.4(13) . . . . ?
N2A C17A C18A C19A -48(3) . . . . ?
C17A C18A C19A N3 -28(3) . . . . ?
C19A N3 C20 C21 -9.2(11) . . . . ?
C19A N3 C20 C27 170.0(10) . . . . ?
C14B N1 C7 C6 170.9(8) . . . . ?
C14B N1 C7 C8 -7.1(8) . . . . ?
C14B C15B C16B N2B -13.4(19) . . . . ?
C15B C16B N2B Fe1 27.1(12) . . . . ?
C15B C16B N2B C17B 155.6(7) . . . . ?
C16B N2B C17B C18B 170.5(12) . . . . ?
N2B C17B C18B C19B 59(3) . . . . ?
C17B C18B C19B N3 -60(3) . . . . ?
C19B N3 C20 C21 -12.2(10) . . . . ?
C19B N3 C20 C27 167.1(9) . . . . ?
C20 N3 C19A C18A -98.0(16) . . . . ?
C20 N3 C19B C18B -105.9(17) . . . . ?
C20 C21 C22 C23 -177.7(2) . . . . ?
C20 C21 C26 C25 177.5(2) . . . . ?
C20 C27 C28 C29 177.8(2) . . . . ?
C20 C27 C32 O2 1.9(4) . . . . ?
C20 C27 C32 C31 -175.3(2) . . . . ?
C21 C20 C27 C28 -10.7(3) . . . . ?
C21 C20 C27 C32 165.3(2) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C21 C26 C25 -1.4(4) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 C21 0.9(4) . . . . ?
C26 C21 C22 C23 1.2(4) . . . . ?
C27 C20 C21 C22 -78.2(3) . . . . ?
C27 C20 C21 C26 102.9(3) . . . . ?
C27 C28 C29 Br2 178.70(18) . . . . ?
C27 C28 C29 C30 -2.2(4) . . . . ?
C28 C27 C32 O2 177.9(2) . . . . ?
C28 C27 C32 C31 0.7(3) . . . . ?
C28 C29 C30 C31 0.4(4) . . . . ?
C29 C30 C31 C32 2.0(4) . . . . ?
C30 C31 C32 O2 -179.9(2) . . . . ?
C30 C31 C32 C27 -2.6(4) . . . . ?
C32 C27 C28 C29 1.6(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 0.500 0.500 130.2 37.6 ?

_shelx_SHELXL_version_number     2016/6

_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_lp240-2
_database_code_depnum_ccdc_archive 'CCDC 1525802'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_audit_creation_date             2017-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H25 Cl2 Fe N6 O2'
_chemical_formula_sum            'C30 H25 Cl2 Fe N6 O2'
_chemical_formula_weight         628.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.6274(3)
_cell_length_b                   15.2106(3)
_cell_length_c                   19.5026(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.639(3)
_cell_angle_gamma                90
_cell_volume                     2830.59(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    50554
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.52
_cell_measurement_theta_min      3.70
_shelx_estimated_absorpt_T_max   0.786
_shelx_estimated_absorpt_T_min   0.147
_exptl_absorpt_coefficient_mu    6.336
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   X-AREA
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish black'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41976
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.572
_diffrn_reflns_theta_min         3.698
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4214
_reflns_number_total             5405
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.082
_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)+(0.0839P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1347
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.45558(4) 0.85049(3) 0.54471(2) 0.02803(14) Uani 1 1 d . . . . .
Cl1 Cl -0.07893(8) 0.74810(7) 0.27629(5) 0.0503(2) Uani 1 1 d . . . . .
Cl2 Cl 0.15467(7) 0.41447(5) 0.60076(5) 0.0408(2) Uani 1 1 d . . . . .
O1 O 0.3369(2) 0.92474(14) 0.47772(11) 0.0331(5) Uani 1 1 d . . . . .
O2 O 0.2935(2) 0.78153(14) 0.55353(11) 0.0333(5) Uani 1 1 d . . . . .
N1 N 0.5138(2) 0.79279(17) 0.45051(13) 0.0282(5) Uani 1 1 d . . . . .
N2 N 0.6730(2) 0.88976(17) 0.54675(13) 0.0297(5) Uani 1 1 d . . . . .
H2 H 0.676269 0.955463 0.547938 0.036 Uiso 1 1 calc R . . . .
N3 N 0.5683(2) 0.74158(17) 0.60094(13) 0.0293(5) Uani 1 1 d . . . . .
N4 N 0.4573(3) 0.93592(19) 0.62394(15) 0.0389(6) Uani 1 1 d . . . . .
N5 N 0.3533(3) 0.95913(19) 0.64540(16) 0.0414(6) Uani 1 1 d . . . . .
N6 N 0.2564(4) 0.9852(3) 0.6674(2) 0.0670(11) Uani 1 1 d . . . . .
C1 C 0.2458(3) 0.8839(2) 0.43091(16) 0.0314(6) Uani 1 1 d . . . . .
C2 C 0.1060(3) 0.9133(2) 0.41991(18) 0.0379(7) Uani 1 1 d . . . . .
H2A H 0.079287 0.962479 0.445170 0.046 Uiso 1 1 calc R . . . .
C3 C 0.0067(3) 0.8718(2) 0.37295(19) 0.0411(8) Uani 1 1 d . . . . .
H3 H -0.087231 0.892501 0.366131 0.049 Uiso 1 1 calc R . . . .
C4 C 0.0451(3) 0.8003(2) 0.33611(17) 0.0383(8) Uani 1 1 d . . . . .
C5 C 0.1827(3) 0.7724(2) 0.34259(17) 0.0353(7) Uani 1 1 d . . . . .
H5 H 0.208803 0.725495 0.314825 0.042 Uiso 1 1 calc R . . . .
C6 C 0.2840(3) 0.8138(2) 0.39050(16) 0.0300(6) Uani 1 1 d . . . . .
C7 C 0.4315(3) 0.78575(19) 0.39363(15) 0.0294(6) Uani 1 1 d . . . . .
C8 C 0.4811(3) 0.7559(2) 0.32790(15) 0.0290(6) Uani 1 1 d . . . . .
C9 C 0.5179(3) 0.8193(2) 0.28224(17) 0.0373(7) Uani 1 1 d . . . . .
H9 H 0.507115 0.879951 0.292015 0.045 Uiso 1 1 calc R . . . .
C10 C 0.5705(3) 0.7940(3) 0.22238(17) 0.0409(8) Uani 1 1 d . . . . .
H10 H 0.597628 0.837294 0.191694 0.049 Uiso 1 1 calc R . . . .
C11 C 0.5834(3) 0.7061(3) 0.20732(17) 0.0395(7) Uani 1 1 d . . . . .
H11 H 0.618555 0.688979 0.166041 0.047 Uiso 1 1 calc R . . . .
C12 C 0.5452(3) 0.6423(2) 0.25242(18) 0.0386(7) Uani 1 1 d . . . . .
H12 H 0.554517 0.581704 0.242015 0.046 Uiso 1 1 calc R . . . .
C13 C 0.4936(3) 0.6672(2) 0.31251(16) 0.0340(7) Uani 1 1 d . . . . .
H13 H 0.466729 0.623784 0.343179 0.041 Uiso 1 1 calc R . . . .
C14 C 0.6654(3) 0.7785(2) 0.45366(16) 0.0308(6) Uani 1 1 d . . . . .
H14A H 0.690779 0.768912 0.406673 0.037 Uiso 1 1 calc R . . . .
H14B H 0.694735 0.726397 0.482412 0.037 Uiso 1 1 calc R . . . .
C15 C 0.7360(3) 0.8607(2) 0.48558(16) 0.0320(6) Uani 1 1 d . . . . .
H15A H 0.836990 0.848829 0.499311 0.038 Uiso 1 1 calc R . . . .
H15B H 0.727522 0.908409 0.450721 0.038 Uiso 1 1 calc R . . . .
C16 C 0.7461(3) 0.8574(2) 0.61337(16) 0.0309(6) Uani 1 1 d . . . . .
H16A H 0.713357 0.890648 0.651816 0.037 Uiso 1 1 calc R . . . .
H16B H 0.848121 0.867394 0.615106 0.037 Uiso 1 1 calc R . . . .
C17 C 0.7187(3) 0.7606(2) 0.62219(16) 0.0319(6) Uani 1 1 d . . . . .
H17A H 0.776213 0.725860 0.593585 0.038 Uiso 1 1 calc R . . . .
H17B H 0.745292 0.743680 0.671185 0.038 Uiso 1 1 calc R . . . .
C18 C 0.5230(3) 0.6618(2) 0.60688(14) 0.0270(6) Uani 1 1 d . . . . .
C19 C 0.6247(3) 0.5899(2) 0.63214(15) 0.0293(6) Uani 1 1 d . . . . .
C20 C 0.6816(3) 0.5377(2) 0.58522(16) 0.0331(6) Uani 1 1 d . . . . .
H20 H 0.651771 0.544577 0.537101 0.040 Uiso 1 1 calc R . . . .
C21 C 0.7823(3) 0.4752(2) 0.6080(2) 0.0409(7) Uani 1 1 d . . . . .
H21 H 0.820150 0.438782 0.575485 0.049 Uiso 1 1 calc R . . . .
C22 C 0.8274(3) 0.4659(2) 0.6777(2) 0.0435(8) Uani 1 1 d . . . . .
H22 H 0.898724 0.424492 0.693073 0.052 Uiso 1 1 calc R . . . .
C23 C 0.7693(4) 0.5164(2) 0.72488(19) 0.0430(8) Uani 1 1 d . . . . .
H23 H 0.799422 0.509347 0.772953 0.052 Uiso 1 1 calc R . . . .
C24 C 0.6661(3) 0.5782(2) 0.70224(16) 0.0347(7) Uani 1 1 d . . . . .
H24 H 0.624381 0.612137 0.734917 0.042 Uiso 1 1 calc R . . . .
C25 C 0.3756(3) 0.6370(2) 0.58899(15) 0.0287(6) Uani 1 1 d . . . . .
C26 C 0.3355(3) 0.5502(2) 0.60017(15) 0.0300(6) Uani 1 1 d . . . . .
H26 H 0.404858 0.508934 0.618271 0.036 Uiso 1 1 calc R . . . .
C27 C 0.1981(3) 0.5230(2) 0.58566(16) 0.0326(6) Uani 1 1 d . . . . .
C28 C 0.0951(3) 0.5824(2) 0.55905(16) 0.0328(6) Uani 1 1 d . . . . .
H28 H 0.000569 0.563610 0.548446 0.039 Uiso 1 1 calc R . . . .
C29 C 0.1303(3) 0.6683(2) 0.54813(16) 0.0313(6) Uani 1 1 d . . . . .
H29 H 0.059189 0.708320 0.529839 0.038 Uiso 1 1 calc R . . . .
C30 C 0.2691(3) 0.6983(2) 0.56337(15) 0.0288(6) 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 O1 1.972(2) . ?
Fe1 O2 1.907(2) . ?
Fe1 N1 2.176(3) . ?
Fe1 N2 2.172(2) . ?
Fe1 N3 2.193(2) . ?
Fe1 N4 2.017(3) . ?
Cl1 C4 1.745(3) . ?
Cl2 C27 1.737(3) . ?
O1 C1 1.333(4) . ?
O2 C30 1.306(4) . ?
N1 C7 1.279(4) . ?
N1 C14 1.468(3) . ?
N2 H2 1.0000 . ?
N2 C15 1.476(4) . ?
N2 C16 1.477(4) . ?
N3 C17 1.481(3) . ?
N3 C18 1.300(4) . ?
N4 N5 1.190(4) . ?
N5 N6 1.148(4) . ?
C1 C2 1.407(4) . ?
C1 C6 1.404(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.385(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(5) . ?
C4 C5 1.381(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(4) . ?
C6 C7 1.476(4) . ?
C7 C8 1.497(4) . ?
C8 C9 1.391(5) . ?
C8 C13 1.390(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(5) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.517(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.509(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.506(4) . ?
C18 C25 1.465(4) . ?
C19 C20 1.379(4) . ?
C19 C24 1.384(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(4) . ?
C25 C30 1.426(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(4) . ?
C27 C28 1.390(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.406(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 82.14(9) . . ?
O1 Fe1 N2 109.06(9) . . ?
O1 Fe1 N3 165.54(9) . . ?
O1 Fe1 N4 94.80(11) . . ?
O2 Fe1 O1 88.05(9) . . ?
O2 Fe1 N1 99.22(10) . . ?
O2 Fe1 N2 161.41(9) . . ?
O2 Fe1 N3 84.02(9) . . ?
O2 Fe1 N4 102.06(11) . . ?
N1 Fe1 N3 87.22(9) . . ?
N2 Fe1 N1 76.72(9) . . ?
N2 Fe1 N3 77.70(9) . . ?
N4 Fe1 N1 158.39(11) . . ?
N4 Fe1 N2 84.20(11) . . ?
N4 Fe1 N3 98.65(11) . . ?
C1 O1 Fe1 117.25(19) . . ?
C30 O2 Fe1 135.35(18) . . ?
C7 N1 Fe1 124.5(2) . . ?
C7 N1 C14 121.4(3) . . ?
C14 N1 Fe1 113.00(18) . . ?
Fe1 N2 H2 107.6 . . ?
C15 N2 Fe1 113.68(18) . . ?
C15 N2 H2 107.6 . . ?
C15 N2 C16 114.3(2) . . ?
C16 N2 Fe1 105.65(18) . . ?
C16 N2 H2 107.6 . . ?
C17 N3 Fe1 113.11(19) . . ?
C18 N3 Fe1 126.88(19) . . ?
C18 N3 C17 119.0(2) . . ?
N5 N4 Fe1 122.6(2) . . ?
N6 N5 N4 176.6(4) . . ?
O1 C1 C2 119.1(3) . . ?
O1 C1 C6 122.7(3) . . ?
C6 C1 C2 118.2(3) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2A 119.4 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 Cl1 120.0(2) . . ?
C3 C4 C5 120.9(3) . . ?
C5 C4 Cl1 118.9(3) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.2(3) . . ?
C1 C6 C7 121.3(3) . . ?
C5 C6 C7 118.5(3) . . ?
N1 C7 C6 119.6(3) . . ?
N1 C7 C8 122.5(3) . . ?
C6 C7 C8 117.8(2) . . ?
C9 C8 C7 118.4(3) . . ?
C13 C8 C7 121.7(3) . . ?
C13 C8 C9 119.9(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
N1 C14 H14A 110.4 . . ?
N1 C14 H14B 110.4 . . ?
N1 C14 C15 106.5(2) . . ?
H14A C14 H14B 108.6 . . ?
C15 C14 H14A 110.4 . . ?
C15 C14 H14B 110.4 . . ?
N2 C15 C14 111.6(2) . . ?
N2 C15 H15A 109.3 . . ?
N2 C15 H15B 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 C17 110.8(2) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
N3 C17 C16 109.8(2) . . ?
N3 C17 H17A 109.7 . . ?
N3 C17 H17B 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N3 C18 C19 119.7(2) . . ?
N3 C18 C25 123.1(3) . . ?
C25 C18 C19 117.2(3) . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 C24 119.5(3) . . ?
C24 C19 C18 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 119.9(3) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C18 119.0(3) . . ?
C26 C25 C30 118.1(3) . . ?
C30 C25 C18 122.9(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.9(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 Cl2 119.8(2) . . ?
C26 C27 C28 119.9(3) . . ?
C28 C27 Cl2 120.3(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
O2 C30 C25 123.4(3) . . ?
O2 C30 C29 117.9(3) . . ?
C29 C30 C25 118.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C1 C2 131.8(3) . . . . ?
Fe1 O1 C1 C6 -49.8(4) . . . . ?
Fe1 O2 C30 C25 17.7(5) . . . . ?
Fe1 O2 C30 C29 -162.7(2) . . . . ?
Fe1 N1 C7 C6 -3.3(4) . . . . ?
Fe1 N1 C7 C8 172.2(2) . . . . ?
Fe1 N1 C14 C15 -43.7(3) . . . . ?
Fe1 N2 C15 C14 -26.7(3) . . . . ?
Fe1 N2 C16 C17 52.8(3) . . . . ?
Fe1 N3 C17 C16 12.7(3) . . . . ?
Fe1 N3 C18 C19 165.2(2) . . . . ?
Fe1 N3 C18 C25 -13.8(4) . . . . ?
Cl1 C4 C5 C6 179.9(2) . . . . ?
Cl2 C27 C28 C29 179.2(2) . . . . ?
O1 C1 C2 C3 -178.6(3) . . . . ?
O1 C1 C6 C5 179.1(3) . . . . ?
O1 C1 C6 C7 -5.1(5) . . . . ?
N1 C7 C8 C9 -94.7(3) . . . . ?
N1 C7 C8 C13 84.0(4) . . . . ?
N1 C14 C15 N2 45.2(3) . . . . ?
N2 C16 C17 N3 -43.8(3) . . . . ?
N3 C18 C19 C20 -94.8(3) . . . . ?
N3 C18 C19 C24 82.4(4) . . . . ?
N3 C18 C25 C26 -177.0(3) . . . . ?
N3 C18 C25 C30 0.1(4) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C1 C6 C7 N1 32.4(4) . . . . ?
C1 C6 C7 C8 -143.3(3) . . . . ?
C2 C1 C6 C5 -2.6(4) . . . . ?
C2 C1 C6 C7 173.3(3) . . . . ?
C2 C3 C4 Cl1 -179.5(3) . . . . ?
C2 C3 C4 C5 -3.6(5) . . . . ?
C3 C4 C5 C6 4.0(5) . . . . ?
C4 C5 C6 C1 -0.8(5) . . . . ?
C4 C5 C6 C7 -176.8(3) . . . . ?
C5 C6 C7 N1 -151.7(3) . . . . ?
C5 C6 C7 C8 32.6(4) . . . . ?
C6 C1 C2 C3 3.0(5) . . . . ?
C6 C7 C8 C9 80.9(3) . . . . ?
C6 C7 C8 C13 -100.5(3) . . . . ?
C7 N1 C14 C15 125.0(3) . . . . ?
C7 C8 C9 C10 177.0(3) . . . . ?
C7 C8 C13 C12 -177.4(3) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C9 C8 C13 C12 1.2(4) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C12 C13 C8 -0.5(4) . . . . ?
C13 C8 C9 C10 -1.7(4) . . . . ?
C14 N1 C7 C6 -170.6(3) . . . . ?
C14 N1 C7 C8 4.9(4) . . . . ?
C15 N2 C16 C17 -73.0(3) . . . . ?
C16 N2 C15 C14 94.7(3) . . . . ?
C17 N3 C18 C19 -2.7(4) . . . . ?
C17 N3 C18 C25 178.3(3) . . . . ?
C18 N3 C17 C16 -177.8(3) . . . . ?
C18 C19 C20 C21 175.8(3) . . . . ?
C18 C19 C24 C23 -174.5(3) . . . . ?
C18 C25 C26 C27 178.8(3) . . . . ?
C18 C25 C30 O2 0.1(5) . . . . ?
C18 C25 C30 C29 -179.5(3) . . . . ?
C19 C18 C25 C26 3.9(4) . . . . ?
C19 C18 C25 C30 -178.9(3) . . . . ?
C19 C20 C21 C22 -1.0(5) . . . . ?
C20 C19 C24 C23 2.8(5) . . . . ?
C20 C21 C22 C23 2.2(5) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?
C22 C23 C24 C19 -1.5(5) . . . . ?
C24 C19 C20 C21 -1.5(5) . . . . ?
C25 C18 C19 C20 84.2(4) . . . . ?
C25 C18 C19 C24 -98.5(3) . . . . ?
C25 C26 C27 Cl2 -179.9(2) . . . . ?
C25 C26 C27 C28 0.1(5) . . . . ?
C26 C25 C30 O2 177.3(3) . . . . ?
C26 C25 C30 C29 -2.4(4) . . . . ?
C26 C27 C28 C29 -0.8(5) . . . . ?
C27 C28 C29 C30 -0.1(5) . . . . ?
C28 C29 C30 O2 -177.9(3) . . . . ?
C28 C29 C30 C25 1.7(4) . . . . ?
C30 C25 C26 C27 1.5(4) . . . . ?

_shelx_SHELXL_version_number     2016/6

_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_lp240-5
_database_code_depnum_ccdc_archive 'CCDC 1525803'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_audit_creation_date             2017-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H25 Cl2 Fe N4 O3'
_chemical_formula_sum            'C31 H25 Cl2 Fe N4 O3'
_chemical_formula_weight         628.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4543(3)
_cell_length_b                   15.3791(4)
_cell_length_c                   19.5339(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.402(2)
_cell_angle_gamma                90
_cell_volume                     2827.59(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    73749
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.13
_cell_measurement_theta_min      3.66
_shelx_estimated_absorpt_T_max   0.742
_shelx_estimated_absorpt_T_min   0.323
_exptl_absorpt_coefficient_mu    6.350
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   X-AREA
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish black'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43503
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.286
_diffrn_reflns_theta_min         3.664
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4720
_reflns_number_total             5378
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0984
_refine_special_details          ', OLEX2 solvent masking'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.44362(3) 0.85096(2) 0.54259(2) 0.02370(10) Uani 1 1 d . . . . .
Cl1 Cl -0.08402(6) 0.75041(4) 0.27991(3) 0.04175(15) Uani 1 1 d . . . . .
Cl2 Cl 0.14356(5) 0.41743(3) 0.60193(3) 0.03637(14) Uani 1 1 d . . . . .
O1 O 0.33306(14) 0.92549(8) 0.47504(7) 0.0268(3) Uani 1 1 d . . . . .
O2 O 0.27998(15) 0.78000(9) 0.54727(7) 0.0276(3) Uani 1 1 d . . . . .
O3 O 0.2890(2) 1.01032(14) 0.69275(12) 0.0611(6) Uani 1 1 d . . . . .
N1 N 0.51072(17) 0.79340(10) 0.44904(8) 0.0242(3) Uani 1 1 d . . . . .
N2 N 0.66472(17) 0.88999(10) 0.54456(9) 0.0261(3) Uani 1 1 d . . . . .
H2 H 0.667229 0.954991 0.545431 0.031 Uiso 1 1 calc R . . . .
N3 N 0.55600(18) 0.74328(10) 0.59833(8) 0.0254(3) Uani 1 1 d . . . . .
N4 N 0.4309(2) 0.93085(12) 0.62209(10) 0.0362(4) Uani 1 1 d . . . . .
C1 C 0.2428(2) 0.88657(12) 0.42885(10) 0.0260(4) Uani 1 1 d . . . . .
C2 C 0.1033(2) 0.91808(14) 0.41627(11) 0.0316(4) Uani 1 1 d . . . . .
H2A H 0.076632 0.968898 0.439526 0.038 Uiso 1 1 calc R . . . .
C3 C 0.0040(2) 0.87701(15) 0.37092(12) 0.0339(5) Uani 1 1 d . . . . .
H3 H -0.089727 0.899571 0.363292 0.041 Uiso 1 1 calc R . . . .
C4 C 0.0413(2) 0.80292(14) 0.33662(11) 0.0318(4) Uani 1 1 d . . . . .
C5 C 0.1794(2) 0.77289(13) 0.34385(11) 0.0289(4) Uani 1 1 d . . . . .
H5 H 0.205403 0.724293 0.317750 0.035 Uiso 1 1 calc R . . . .
C6 C 0.2816(2) 0.81396(12) 0.38969(10) 0.0253(4) Uani 1 1 d . . . . .
C7 C 0.4296(2) 0.78432(12) 0.39280(10) 0.0248(4) Uani 1 1 d . . . . .
C8 C 0.4813(2) 0.75043(13) 0.32782(10) 0.0255(4) Uani 1 1 d . . . . .
C9 C 0.5038(2) 0.80874(15) 0.27577(11) 0.0342(5) Uani 1 1 d . . . . .
H9 H 0.482529 0.868628 0.280873 0.041 Uiso 1 1 calc R . . . .
C10 C 0.5577(3) 0.77925(18) 0.21598(12) 0.0414(5) Uani 1 1 d . . . . .
H10 H 0.574904 0.819370 0.180740 0.050 Uiso 1 1 calc R . . . .
C11 C 0.5861(2) 0.69192(17) 0.20766(11) 0.0384(5) Uani 1 1 d . . . . .
H11 H 0.622324 0.672153 0.166670 0.046 Uiso 1 1 calc R . . . .
C12 C 0.5619(3) 0.63335(16) 0.25895(13) 0.0394(5) Uani 1 1 d . . . . .
H12 H 0.580721 0.573266 0.253062 0.047 Uiso 1 1 calc R . . . .
C13 C 0.5100(3) 0.66252(14) 0.31925(12) 0.0344(5) Uani 1 1 d . . . . .
H13 H 0.494031 0.622316 0.354641 0.041 Uiso 1 1 calc R . . . .
C14 C 0.6642(2) 0.77947(13) 0.45176(10) 0.0267(4) Uani 1 1 d . . . . .
H14A H 0.693412 0.770085 0.404963 0.032 Uiso 1 1 calc R . . . .
H14B H 0.692257 0.727977 0.480282 0.032 Uiso 1 1 calc R . . . .
C15 C 0.7338(2) 0.86158(13) 0.48361(11) 0.0275(4) Uani 1 1 d . . . . .
H15A H 0.835627 0.850061 0.497113 0.033 Uiso 1 1 calc R . . . .
H15B H 0.727398 0.908758 0.448974 0.033 Uiso 1 1 calc R . . . .
C16 C 0.7335(2) 0.85913(12) 0.61132(11) 0.0284(4) Uani 1 1 d . . . . .
H16A H 0.695763 0.892040 0.649170 0.034 Uiso 1 1 calc R . . . .
H16B H 0.837147 0.869711 0.613391 0.034 Uiso 1 1 calc R . . . .
C17 C 0.7062(2) 0.76261(13) 0.62044(11) 0.0285(4) Uani 1 1 d . . . . .
H17A H 0.768516 0.728360 0.592632 0.034 Uiso 1 1 calc R . . . .
H17B H 0.728000 0.746260 0.669307 0.034 Uiso 1 1 calc R . . . .
C18 C 0.5112(2) 0.66450(12) 0.60421(9) 0.0235(4) Uani 1 1 d . . . . .
C19 C 0.6131(2) 0.59380(12) 0.62941(10) 0.0241(4) Uani 1 1 d . . . . .
C20 C 0.6507(3) 0.58271(13) 0.69926(11) 0.0329(4) Uani 1 1 d . . . . .
H20 H 0.607885 0.617859 0.731563 0.039 Uiso 1 1 calc R . . . .
C21 C 0.7508(3) 0.52043(14) 0.72223(13) 0.0390(5) Uani 1 1 d . . . . .
H21 H 0.777587 0.513913 0.770063 0.047 Uiso 1 1 calc R . . . .
C22 C 0.8112(2) 0.46815(14) 0.67555(14) 0.0381(5) Uani 1 1 d . . . . .
H22 H 0.880971 0.426354 0.691075 0.046 Uiso 1 1 calc R . . . .
C23 C 0.7697(2) 0.47678(13) 0.60583(13) 0.0356(5) Uani 1 1 d . . . . .
H23 H 0.808738 0.439323 0.573806 0.043 Uiso 1 1 calc R . . . .
C24 C 0.6720(2) 0.53952(13) 0.58268(11) 0.0288(4) Uani 1 1 d . . . . .
H24 H 0.645117 0.545611 0.534823 0.035 Uiso 1 1 calc R . . . .
C25 C 0.3632(2) 0.63887(12) 0.58612(10) 0.0244(4) Uani 1 1 d . . . . .
C26 C 0.3233(2) 0.55251(12) 0.59914(10) 0.0259(4) Uani 1 1 d . . . . .
H26 H 0.392921 0.512689 0.618323 0.031 Uiso 1 1 calc R . . . .
C27 C 0.1859(2) 0.52503(13) 0.58461(11) 0.0285(4) Uani 1 1 d . . . . .
C28 C 0.0815(2) 0.58176(13) 0.55643(11) 0.0295(4) Uani 1 1 d . . . . .
H28 H -0.013473 0.562273 0.546277 0.035 Uiso 1 1 calc R . . . .
C29 C 0.1176(2) 0.66623(13) 0.54350(10) 0.0276(4) Uani 1 1 d . . . . .
H29 H 0.046454 0.704634 0.523646 0.033 Uiso 1 1 calc R . . . .
C30 C 0.2564(2) 0.69756(12) 0.55874(9) 0.0242(4) Uani 1 1 d . . . . .
C31 C 0.3592(2) 0.96912(13) 0.65721(12) 0.0329(5) 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 O1 1.9718(14) . ?
Fe1 O2 1.9025(14) . ?
Fe1 N1 2.1781(16) . ?
Fe1 N2 2.1717(17) . ?
Fe1 N3 2.1999(17) . ?
Fe1 N4 1.9926(19) . ?
Cl1 C4 1.742(2) . ?
Cl2 C27 1.743(2) . ?
O1 C1 1.325(3) . ?
O2 C30 1.310(2) . ?
O3 C31 1.188(3) . ?
N1 C7 1.287(3) . ?
N1 C14 1.463(2) . ?
N2 H2 1.0000 . ?
N2 C15 1.477(3) . ?
N2 C16 1.480(3) . ?
N3 C17 1.475(3) . ?
N3 C18 1.292(2) . ?
N4 C31 1.168(3) . ?
C1 C2 1.405(3) . ?
C1 C6 1.421(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.382(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C4 C5 1.380(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(3) . ?
C6 C7 1.468(3) . ?
C7 C8 1.496(3) . ?
C8 C9 1.387(3) . ?
C8 C13 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(3) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.529(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.520(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.504(3) . ?
C18 C25 1.465(3) . ?
C19 C20 1.388(3) . ?
C19 C24 1.392(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.410(3) . ?
C25 C30 1.420(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.370(3) . ?
C27 C28 1.391(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.404(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 81.53(6) . . ?
O1 Fe1 N2 107.45(6) . . ?
O1 Fe1 N3 165.87(6) . . ?
O1 Fe1 N4 95.51(7) . . ?
O2 Fe1 O1 89.05(6) . . ?
O2 Fe1 N1 96.29(6) . . ?
O2 Fe1 N2 160.64(6) . . ?
O2 Fe1 N3 84.34(6) . . ?
O2 Fe1 N4 101.95(7) . . ?
N1 Fe1 N3 86.79(6) . . ?
N2 Fe1 N1 76.78(6) . . ?
N2 Fe1 N3 77.30(6) . . ?
N4 Fe1 N1 161.48(7) . . ?
N4 Fe1 N2 86.82(7) . . ?
N4 Fe1 N3 98.07(7) . . ?
C1 O1 Fe1 117.38(11) . . ?
C30 O2 Fe1 135.67(13) . . ?
C7 N1 Fe1 124.29(13) . . ?
C7 N1 C14 121.62(17) . . ?
C14 N1 Fe1 113.29(12) . . ?
Fe1 N2 H2 107.3 . . ?
C15 N2 Fe1 113.70(12) . . ?
C15 N2 H2 107.3 . . ?
C15 N2 C16 115.11(16) . . ?
C16 N2 Fe1 105.64(12) . . ?
C16 N2 H2 107.3 . . ?
C17 N3 Fe1 113.57(12) . . ?
C18 N3 Fe1 127.07(14) . . ?
C18 N3 C17 118.53(17) . . ?
C31 N4 Fe1 148.18(19) . . ?
O1 C1 C2 119.80(18) . . ?
O1 C1 C6 122.65(17) . . ?
C2 C1 C6 117.54(19) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 H2A 119.2 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 Cl1 120.02(16) . . ?
C5 C4 Cl1 119.35(18) . . ?
C5 C4 C3 120.5(2) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C7 120.99(18) . . ?
C5 C6 C1 120.01(18) . . ?
C5 C6 C7 118.87(18) . . ?
N1 C7 C6 119.39(18) . . ?
N1 C7 C8 123.11(18) . . ?
C6 C7 C8 117.35(17) . . ?
C9 C8 C7 118.78(18) . . ?
C9 C8 C13 119.67(19) . . ?
C13 C8 C7 121.54(18) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(2) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.2(2) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
N1 C14 H14A 110.5 . . ?
N1 C14 H14B 110.5 . . ?
N1 C14 C15 106.33(15) . . ?
H14A C14 H14B 108.7 . . ?
C15 C14 H14A 110.5 . . ?
C15 C14 H14B 110.5 . . ?
N2 C15 C14 111.50(16) . . ?
N2 C15 H15A 109.3 . . ?
N2 C15 H15B 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 C17 110.54(16) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
N3 C17 C16 109.41(16) . . ?
N3 C17 H17A 109.8 . . ?
N3 C17 H17B 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
N3 C18 C19 120.12(18) . . ?
N3 C18 C25 122.99(18) . . ?
C25 C18 C19 116.88(16) . . ?
C20 C19 C18 120.51(17) . . ?
C20 C19 C24 119.32(18) . . ?
C24 C19 C18 120.16(18) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C18 118.39(17) . . ?
C26 C25 C30 118.28(18) . . ?
C30 C25 C18 123.28(17) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.17(18) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 Cl2 118.91(16) . . ?
C26 C27 C28 120.79(18) . . ?
C28 C27 Cl2 120.30(16) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.15(19) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 121.96(19) . . ?
C30 C29 H29 119.0 . . ?
O2 C30 C25 123.58(18) . . ?
O2 C30 C29 117.81(18) . . ?
C29 C30 C25 118.61(17) . . ?
N4 C31 O3 177.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C1 C2 132.33(15) . . . . ?
Fe1 O1 C1 C6 -48.9(2) . . . . ?
Fe1 O2 C30 C25 13.8(3) . . . . ?
Fe1 O2 C30 C29 -166.69(14) . . . . ?
Fe1 N1 C7 C6 0.0(2) . . . . ?
Fe1 N1 C7 C8 175.45(13) . . . . ?
Fe1 N1 C14 C15 -43.42(17) . . . . ?
Fe1 N2 C15 C14 -26.97(19) . . . . ?
Fe1 N2 C16 C17 53.48(18) . . . . ?
Fe1 N3 C17 C16 11.7(2) . . . . ?
Fe1 N3 C18 C19 165.50(13) . . . . ?
Fe1 N3 C18 C25 -13.4(3) . . . . ?
Cl1 C4 C5 C6 -179.51(15) . . . . ?
Cl2 C27 C28 C29 179.78(16) . . . . ?
O1 C1 C2 C3 -176.93(18) . . . . ?
O1 C1 C6 C5 176.97(17) . . . . ?
O1 C1 C6 C7 -7.2(3) . . . . ?
N1 C7 C8 C9 -103.6(2) . . . . ?
N1 C7 C8 C13 75.0(3) . . . . ?
N1 C14 C15 N2 45.2(2) . . . . ?
N2 C16 C17 N3 -43.4(2) . . . . ?
N3 C18 C19 C20 81.7(2) . . . . ?
N3 C18 C19 C24 -97.5(2) . . . . ?
N3 C18 C25 C26 -175.50(18) . . . . ?
N3 C18 C25 C30 1.8(3) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C6 C7 N1 31.8(3) . . . . ?
C1 C6 C7 C8 -143.91(18) . . . . ?
C2 C1 C6 C5 -4.2(3) . . . . ?
C2 C1 C6 C7 171.68(17) . . . . ?
C2 C3 C4 Cl1 179.48(16) . . . . ?
C2 C3 C4 C5 -4.3(3) . . . . ?
C3 C4 C5 C6 4.2(3) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C4 C5 C6 C7 -175.86(18) . . . . ?
C5 C6 C7 N1 -152.25(18) . . . . ?
C5 C6 C7 C8 32.0(2) . . . . ?
C6 C1 C2 C3 4.2(3) . . . . ?
C6 C7 C8 C9 72.0(2) . . . . ?
C6 C7 C8 C13 -109.4(2) . . . . ?
C7 N1 C14 C15 126.72(18) . . . . ?
C7 C8 C9 C10 177.3(2) . . . . ?
C7 C8 C13 C12 -178.1(2) . . . . ?
C8 C9 C10 C11 1.3(3) . . . . ?
C9 C8 C13 C12 0.5(3) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C11 C12 C13 C8 0.5(4) . . . . ?
C13 C8 C9 C10 -1.4(3) . . . . ?
C14 N1 C7 C6 -169.06(16) . . . . ?
C14 N1 C7 C8 6.4(3) . . . . ?
C15 N2 C16 C17 -72.8(2) . . . . ?
C16 N2 C15 C14 95.09(19) . . . . ?
C17 N3 C18 C19 -3.3(3) . . . . ?
C17 N3 C18 C25 177.77(17) . . . . ?
C18 N3 C17 C16 -177.98(17) . . . . ?
C18 C19 C20 C21 -176.5(2) . . . . ?
C18 C19 C24 C23 177.53(18) . . . . ?
C18 C25 C26 C27 178.73(18) . . . . ?
C18 C25 C30 O2 -0.2(3) . . . . ?
C18 C25 C30 C29 -179.69(18) . . . . ?
C19 C18 C25 C26 5.6(3) . . . . ?
C19 C18 C25 C30 -177.10(17) . . . . ?
C19 C20 C21 C22 -1.3(3) . . . . ?
C20 C19 C24 C23 -1.6(3) . . . . ?
C20 C21 C22 C23 -1.2(3) . . . . ?
C21 C22 C23 C24 2.3(3) . . . . ?
C22 C23 C24 C19 -0.9(3) . . . . ?
C24 C19 C20 C21 2.7(3) . . . . ?
C25 C18 C19 C20 -99.4(2) . . . . ?
C25 C18 C19 C24 81.5(2) . . . . ?
C25 C26 C27 Cl2 -179.99(15) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C25 C30 O2 177.11(17) . . . . ?
C26 C25 C30 C29 -2.4(3) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C27 C28 C29 C30 -0.9(3) . . . . ?
C28 C29 C30 O2 -177.27(18) . . . . ?
C28 C29 C30 C25 2.2(3) . . . . ?
C30 C25 C26 C27 1.3(3) . . . . ?

_shelx_SHELXL_version_number     2016/6

_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_lp239-2
_database_code_depnum_ccdc_archive 'CCDC 1525806'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_audit_creation_date             2017-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H31 Br2 Fe N6 O2'
_chemical_formula_sum            'C33 H31 Br2 Fe N6 O2'
_chemical_formula_weight         759.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1152(3)
_cell_length_b                   13.0131(3)
_cell_length_c                   13.8985(4)
_cell_angle_alpha                101.157(2)
_cell_angle_beta                 96.653(2)
_cell_angle_gamma                110.337(2)
_cell_volume                     1649.33(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    48268
_cell_measurement_temperature    110
_cell_measurement_theta_max      72.11
_cell_measurement_theta_min      3.31
_shelx_estimated_absorpt_T_max   0.579
_shelx_estimated_absorpt_T_min   0.270
_exptl_absorpt_coefficient_mu    6.819
_exptl_absorpt_correction_T_max  0.281
_exptl_absorpt_correction_T_min  0.194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   X-AREA
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish black'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36401
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.49
_diffrn_reflns_theta_min         3.31
_diffrn_ambient_temperature      110.0
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5224
_reflns_number_total             6192
_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       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6192
_refine_ls_number_restraints     486
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      0.923
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0801
_refine_special_details          ', OLEX2 solvent masking'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19A) = Uanis(C19B)
Uanis(C18A) = Uanis(C18A)
Uanis(C17A) = Uanis(C17B)
Uanis(C35A) = Uanis(C35B)
Uanis(C16A) = Uanis(C16B)
Uanis(C15A) = Uanis(C15B)
Uanis(C14A) = Uanis(C14B)
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. Same fragment restrains
{C14B, C15B, C16B, C17B, C14, C19B, C35B} sigma for 1-2: 0.01, 1-3: 0.04
as
{C14A, C15A, C16A, C17A, C18A, C19A, C35A}
5. Others
 Sof(C14B)=Sof(H14C)=Sof(H14D)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(C16B)=
 Sof(H16C)=Sof(H16D)=Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(C14)=Sof(H14E)=Sof(H14F)=
 Sof(C19B)=Sof(H19C)=Sof(H19D)=Sof(C35B)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C16A)=
 Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=
 Sof(H18B)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(C35A)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C14A(H14A,H14B), C15A(H15A,H15B), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,
 H18B), C19A(H19A,H19B), C14B(H14C,H14D), C15B(H15C,H15D), C16B(H16C,H16D),
 C17B(H17C,H17D), C14(H14E,H14F), C19B(H19C,H19D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C30(H30), C31(H31)
6.c Idealised Me refined as rotating group:
 C35A(H35A,H35B,H35C), C35B(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Br1 Br 0.83461(3) 0.90776(2) 1.06874(2) 0.04480(9) Uani 1 1 d . U . . .
Br2 Br 0.23993(3) 0.12700(3) 0.23278(2) 0.04940(10) Uani 1 1 d . U . . .
Fe1 Fe 0.72522(4) 0.38000(3) 0.72808(2) 0.02694(9) Uani 1 1 d . U . . .
O1 O 0.73069(17) 0.42542(13) 0.87159(11) 0.0295(3) Uani 1 1 d . U . . .
O2 O 0.73050(17) 0.33162(14) 0.58827(11) 0.0343(4) Uani 1 1 d . U . . .
N1 N 0.9312(2) 0.50934(16) 0.76078(13) 0.0291(4) Uani 1 1 d . U . . .
N2 N 0.8410(2) 0.26417(16) 0.76342(13) 0.0313(4) Uani 1 1 d . U . . .
N3 N 0.5404(2) 0.23014(15) 0.70041(13) 0.0276(4) Uani 1 1 d . U . . .
N4 N 0.6104(2) 0.47251(18) 0.69546(15) 0.0381(5) Uani 1 1 d . U . . .
N5 N 0.5270(2) 0.4952(2) 0.74164(17) 0.0447(5) Uani 1 1 d . U . . .
N6 N 0.4462(3) 0.5195(3) 0.7849(2) 0.0700(8) Uani 1 1 d . U . . .
C1 C 0.7632(2) 0.53242(18) 0.91656(15) 0.0264(4) Uani 1 1 d . U . . .
C2 C 0.6890(2) 0.5580(2) 0.99156(16) 0.0295(4) Uani 1 1 d . U . . .
H2 H 0.622785 0.497971 1.011754 0.035 Uiso 1 1 calc R . . . .
C3 C 0.7101(2) 0.6682(2) 1.03636(17) 0.0317(5) Uani 1 1 d . U . . .
H3 H 0.656932 0.683885 1.085387 0.038 Uiso 1 1 calc R . . . .
C4 C 0.8095(3) 0.75532(19) 1.00906(17) 0.0319(5) Uani 1 1 d . U . . .
C5 C 0.8933(3) 0.73522(19) 0.94249(16) 0.0310(5) Uani 1 1 d . U . . .
H5 H 0.965782 0.797003 0.928725 0.037 Uiso 1 1 calc R . . . .
C6 C 0.8724(2) 0.62348(19) 0.89458(15) 0.0282(4) Uani 1 1 d . U . . .
C7 C 0.9702(2) 0.60352(19) 0.82871(16) 0.0284(4) Uani 1 1 d . U . . .
C8 C 1.1192(2) 0.69229(19) 0.84843(16) 0.0287(4) Uani 1 1 d . U . . .
C9 C 1.1481(3) 0.7861(2) 0.80841(17) 0.0339(5) Uani 1 1 d . U . . .
H9 H 1.073038 0.794472 0.766764 0.041 Uiso 1 1 calc R . . . .
C10 C 1.2869(3) 0.8675(2) 0.82955(19) 0.0384(5) Uani 1 1 d . U . . .
H10 H 1.306369 0.931913 0.802740 0.046 Uiso 1 1 calc R . . . .
C11 C 1.3973(3) 0.8553(2) 0.88962(18) 0.0395(5) Uani 1 1 d . U . . .
H11 H 1.491743 0.911711 0.904504 0.047 Uiso 1 1 calc R . . . .
C12 C 1.3695(3) 0.7613(2) 0.92766(18) 0.0388(5) Uani 1 1 d . U . . .
H12 H 1.445460 0.752155 0.967641 0.047 Uiso 1 1 calc R . . . .
C13 C 1.2311(3) 0.6800(2) 0.90766(17) 0.0330(5) Uani 1 1 d . U . . .
H13 H 1.212433 0.615621 0.934430 0.040 Uiso 1 1 calc R . . . .
C20 C 0.4514(2) 0.17856(18) 0.61562(16) 0.0265(4) Uani 1 1 d . U . . .
C21 C 0.3141(2) 0.08140(19) 0.60874(16) 0.0290(4) Uani 1 1 d . U . . .
C22 C 0.3027(3) -0.0296(2) 0.57888(18) 0.0347(5) Uani 1 1 d . U . . .
H22 H 0.382566 -0.045297 0.560484 0.042 Uiso 1 1 calc R . . . .
C23 C 0.1755(3) -0.1179(2) 0.57563(19) 0.0366(5) Uani 1 1 d . U . . .
H23 H 0.168754 -0.193881 0.555459 0.044 Uiso 1 1 calc R . . . .
C24 C 0.0584(3) -0.0960(2) 0.60159(19) 0.0373(5) Uani 1 1 d . U . . .
H24 H -0.029120 -0.156527 0.598935 0.045 Uiso 1 1 calc R . . . .
C25 C 0.0699(3) 0.0141(2) 0.6312(3) 0.0508(7) Uani 1 1 d . U . . .
H25 H -0.010315 0.029434 0.649458 0.061 Uiso 1 1 calc R . . . .
C26 C 0.1957(3) 0.1026(2) 0.6349(2) 0.0431(6) Uani 1 1 d . U . . .
H26 H 0.201784 0.178423 0.655409 0.052 Uiso 1 1 calc R . . . .
C27 C 0.4810(2) 0.21184(19) 0.52213(16) 0.0282(4) Uani 1 1 d . U . . .
C28 C 0.3697(3) 0.1639(2) 0.43636(17) 0.0320(5) Uani 1 1 d . U . . .
H28 H 0.277681 0.113480 0.440438 0.038 Uiso 1 1 calc R . . . .
C29 C 0.3934(3) 0.1896(2) 0.34712(17) 0.0355(5) Uani 1 1 d . U . . .
C30 C 0.5278(3) 0.2605(2) 0.33797(17) 0.0366(5) Uani 1 1 d . U . . .
H30 H 0.542747 0.277736 0.275745 0.044 Uiso 1 1 calc R . . . .
C31 C 0.6386(3) 0.3055(2) 0.41956(17) 0.0344(5) Uani 1 1 d . U . . .
H31 H 0.731120 0.351885 0.412410 0.041 Uiso 1 1 calc R . . . .
C32 C 0.6191(2) 0.28472(19) 0.51395(16) 0.0289(4) Uani 1 1 d . U . . .
C14A C 1.030(6) 0.486(3) 0.697(5) 0.0321(18) Uani 0.424(3) 1 d D U P A 1
H14A H 1.114047 0.556401 0.703152 0.038 Uiso 0.424(3) 1 calc R . P A 1
H14B H 0.979809 0.457273 0.625597 0.038 Uiso 0.424(3) 1 calc R . P A 1
C15A C 1.081(2) 0.3972(16) 0.729(2) 0.036(2) Uani 0.424(3) 1 d D U P A 1
H15A H 1.159635 0.392750 0.694433 0.043 Uiso 0.424(3) 1 calc R . P A 1
H15B H 1.121219 0.424118 0.801621 0.043 Uiso 0.424(3) 1 calc R . P A 1
C16A C 0.9674(6) 0.2792(5) 0.7084(4) 0.0362(7) Uani 0.424(3) 1 d D U P A 1
H16A H 1.015568 0.228802 0.725710 0.043 Uiso 0.424(3) 1 calc R . P A 1
H16B H 0.927377 0.252508 0.635600 0.043 Uiso 0.424(3) 1 calc R . P A 1
C17A C 0.7499(6) 0.1438(5) 0.7290(4) 0.0334(7) Uani 0.424(3) 1 d D U P A 1
H17A H 0.810275 0.099556 0.739169 0.040 Uiso 0.424(3) 1 calc R . P A 1
H17B H 0.712597 0.125980 0.656222 0.040 Uiso 0.424(3) 1 calc R . P A 1
C18A C 0.6228(9) 0.1048(8) 0.7805(7) 0.032(2) Uani 0.424(3) 1 d D U P A 1
H18A H 0.561874 0.025084 0.745866 0.039 Uiso 0.424(3) 1 calc R . P A 1
H18B H 0.659954 0.106585 0.850138 0.039 Uiso 0.424(3) 1 calc R . P A 1
C19A C 0.529(3) 0.174(2) 0.783(2) 0.0286(14) Uani 0.424(3) 1 d D U P A 1
H19A H 0.427716 0.124236 0.777321 0.034 Uiso 0.424(3) 1 calc R . P A 1
H19B H 0.559748 0.232017 0.847488 0.034 Uiso 0.424(3) 1 calc R . P A 1
C35A C 0.9039(7) 0.2891(5) 0.8718(4) 0.0403(8) Uani 0.424(3) 1 d D U P A 1
H35A H 0.973833 0.367395 0.894542 0.060 Uiso 0.424(3) 1 calc GR . P A 1
H35B H 0.952177 0.237343 0.881846 0.060 Uiso 0.424(3) 1 calc GR . P A 1
H35C H 0.827109 0.278998 0.910363 0.060 Uiso 0.424(3) 1 calc GR . P A 1
C14B C 1.034(4) 0.482(3) 0.705(3) 0.0321(18) Uani 0.576(3) 1 d D U P A 2
H14C H 1.118212 0.552280 0.711180 0.038 Uiso 0.576(3) 1 calc R . P A 2
H14D H 0.988468 0.449412 0.633662 0.038 Uiso 0.576(3) 1 calc R . P A 2
C15B C 1.0841(16) 0.3975(12) 0.7460(16) 0.036(2) Uani 0.576(3) 1 d D U P A 2
H15C H 1.091102 0.342709 0.688531 0.043 Uiso 0.576(3) 1 calc R . P A 2
H15D H 1.182197 0.439400 0.787100 0.043 Uiso 0.576(3) 1 calc R . P A 2
C16B C 0.9911(4) 0.3315(4) 0.8084(3) 0.0362(7) Uani 0.576(3) 1 d D U P A 2
H16C H 1.035459 0.280175 0.828932 0.043 Uiso 0.576(3) 1 calc R . P A 2
H16D H 0.994448 0.385860 0.870192 0.043 Uiso 0.576(3) 1 calc R . P A 2
C17B C 0.7764(4) 0.2053(3) 0.8397(3) 0.0334(7) Uani 0.576(3) 1 d D U P A 2
H17C H 0.791304 0.263994 0.901556 0.040 Uiso 0.576(3) 1 calc R . P A 2
H17D H 0.831207 0.158906 0.856114 0.040 Uiso 0.576(3) 1 calc R . P A 2
C14 C 0.6173(7) 0.1293(5) 0.8117(5) 0.0315(15) Uani 0.576(3) 1 d D U P A 2
H14E H 0.602050 0.068851 0.751104 0.038 Uiso 0.576(3) 1 calc R . P A 2
H14F H 0.591664 0.092386 0.866522 0.038 Uiso 0.576(3) 1 calc R . P A 2
C19B C 0.5154(18) 0.1887(15) 0.7916(15) 0.0286(14) Uani 0.576(3) 1 d D U P A 2
H19C H 0.414460 0.135476 0.781495 0.034 Uiso 0.576(3) 1 calc R . P A 2
H19D H 0.533339 0.253131 0.849363 0.034 Uiso 0.576(3) 1 calc R . P A 2
C35B C 0.8254(5) 0.1782(4) 0.6728(3) 0.0403(8) Uani 0.576(3) 1 d D U P A 2
H35D H 0.723017 0.134527 0.644488 0.060 Uiso 0.576(3) 1 calc GR . P A 2
H35E H 0.871458 0.127254 0.689664 0.060 Uiso 0.576(3) 1 calc GR . P A 2
H35F H 0.871322 0.215269 0.623652 0.060 Uiso 0.576(3) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C4 1.911(2) . ?
Br2 C29 1.910(2) . ?
Fe1 O1 1.9561(15) . ?
Fe1 O2 1.9362(16) . ?
Fe1 N1 2.1039(19) . ?
Fe1 N2 2.2949(19) . ?
Fe1 N3 2.1104(19) . ?
Fe1 N4 2.016(2) . ?
O1 C1 1.317(3) . ?
O2 C32 1.310(3) . ?
N1 C7 1.296(3) . ?
N1 C14A 1.49(6) . ?
N1 C14B 1.46(4) . ?
N2 C16A 1.539(6) . ?
N2 C17A 1.462(6) . ?
N2 C35A 1.492(6) . ?
N2 C16B 1.451(5) . ?
N2 C17B 1.505(4) . ?
N2 C35B 1.466(5) . ?
N3 C20 1.296(3) . ?
N3 C19A 1.47(3) . ?
N3 C19B 1.48(2) . ?
N4 N5 1.198(3) . ?
N5 N6 1.161(4) . ?
C1 C2 1.408(3) . ?
C1 C6 1.424(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(3) . ?
C4 C5 1.374(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(3) . ?
C6 C7 1.477(3) . ?
C7 C8 1.500(3) . ?
C8 C9 1.392(3) . ?
C8 C13 1.395(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C20 C21 1.496(3) . ?
C20 C27 1.478(3) . ?
C21 C22 1.383(3) . ?
C21 C26 1.391(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.411(3) . ?
C27 C32 1.422(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(3) . ?
C29 C30 1.389(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.412(3) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.533(7) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.512(13) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.524(8) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.519(8) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.533(6) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.514(11) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C14 1.523(6) . ?
C14 H14E 0.9900 . ?
C14 H14F 0.9900 . ?
C14 C19B 1.520(7) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 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
O1 Fe1 N1 84.84(7) . . ?
O1 Fe1 N2 87.53(6) . . ?
O1 Fe1 N3 95.15(7) . . ?
O1 Fe1 N4 92.66(8) . . ?
O2 Fe1 O1 176.05(7) . . ?
O2 Fe1 N1 93.55(7) . . ?
O2 Fe1 N2 88.77(7) . . ?
O2 Fe1 N3 85.74(7) . . ?
O2 Fe1 N4 91.12(8) . . ?
N1 Fe1 N2 86.14(7) . . ?
N1 Fe1 N3 168.92(7) . . ?
N3 Fe1 N2 82.79(7) . . ?
N4 Fe1 N1 97.84(8) . . ?
N4 Fe1 N2 176.01(8) . . ?
N4 Fe1 N3 93.22(8) . . ?
C1 O1 Fe1 120.42(13) . . ?
C32 O2 Fe1 126.05(14) . . ?
C7 N1 Fe1 124.22(15) . . ?
C7 N1 C14A 122(2) . . ?
C7 N1 C14B 121.0(16) . . ?
C14A N1 Fe1 114(2) . . ?
C14B N1 Fe1 114.6(15) . . ?
C16A N2 Fe1 110.0(2) . . ?
C17A N2 Fe1 113.3(2) . . ?
C17A N2 C16A 105.1(3) . . ?
C17A N2 C35A 108.2(3) . . ?
C35A N2 Fe1 113.5(3) . . ?
C35A N2 C16A 106.1(3) . . ?
C16B N2 Fe1 109.9(2) . . ?
C16B N2 C17B 106.5(3) . . ?
C16B N2 C35B 111.7(3) . . ?
C17B N2 Fe1 109.53(18) . . ?
C35B N2 Fe1 110.4(2) . . ?
C35B N2 C17B 108.6(3) . . ?
C20 N3 Fe1 126.06(15) . . ?
C20 N3 C19A 119.2(12) . . ?
C20 N3 C19B 121.0(8) . . ?
C19A N3 Fe1 114.1(12) . . ?
C19B N3 Fe1 112.8(8) . . ?
N5 N4 Fe1 126.42(17) . . ?
N6 N5 N4 178.0(3) . . ?
O1 C1 C2 118.6(2) . . ?
O1 C1 C6 123.05(19) . . ?
C2 C1 C6 118.3(2) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(2) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 Br1 118.94(17) . . ?
C5 C4 Br1 119.42(18) . . ?
C5 C4 C3 121.6(2) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C7 121.68(19) . . ?
C5 C6 C1 118.7(2) . . ?
C5 C6 C7 119.4(2) . . ?
N1 C7 C6 120.8(2) . . ?
N1 C7 C8 121.5(2) . . ?
C6 C7 C8 117.56(19) . . ?
C9 C8 C7 121.4(2) . . ?
C9 C8 C13 119.4(2) . . ?
C13 C8 C7 119.2(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.3(2) . . ?
C12 C13 H13 119.8 . . ?
N3 C20 C21 120.79(19) . . ?
N3 C20 C27 121.9(2) . . ?
C27 C20 C21 117.31(18) . . ?
C22 C21 C20 121.6(2) . . ?
C22 C21 C26 118.9(2) . . ?
C26 C21 C20 119.5(2) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.3(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.1(2) . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C20 118.4(2) . . ?
C28 C27 C32 119.0(2) . . ?
C32 C27 C20 122.53(19) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 Br2 119.82(19) . . ?
C28 C29 C30 121.2(2) . . ?
C30 C29 Br2 119.00(17) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.8(2) . . ?
C32 C31 H31 119.1 . . ?
O2 C32 C27 123.91(19) . . ?
O2 C32 C31 118.0(2) . . ?
C31 C32 C27 118.1(2) . . ?
N1 C14A H14A 109.8 . . ?
N1 C14A H14B 109.8 . . ?
N1 C14A C15A 109(3) . . ?
H14A C14A H14B 108.3 . . ?
C15A C14A H14A 109.8 . . ?
C15A C14A H14B 109.8 . . ?
C14A C15A H15A 108.3 . . ?
C14A C15A H15B 108.3 . . ?
H15A C15A H15B 107.4 . . ?
C16A C15A C14A 116.1(19) . . ?
C16A C15A H15A 108.3 . . ?
C16A C15A H15B 108.3 . . ?
N2 C16A H16A 108.0 . . ?
N2 C16A H16B 108.0 . . ?
C15A C16A N2 117.2(12) . . ?
C15A C16A H16A 108.0 . . ?
C15A C16A H16B 108.0 . . ?
H16A C16A H16B 107.2 . . ?
N2 C17A H17A 108.4 . . ?
N2 C17A H17B 108.5 . . ?
N2 C17A C18A 115.3(5) . . ?
H17A C17A H17B 107.5 . . ?
C18A C17A H17A 108.4 . . ?
C18A C17A H17B 108.4 . . ?
C17A C18A H18A 108.5 . . ?
C17A C18A H18B 108.5 . . ?
H18A C18A H18B 107.5 . . ?
C19A C18A C17A 115.1(12) . . ?
C19A C18A H18A 108.5 . . ?
C19A C18A H18B 108.5 . . ?
N3 C19A C18A 110.6(15) . . ?
N3 C19A H19A 109.5 . . ?
N3 C19A H19B 109.5 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 108.1 . . ?
N2 C35A H35A 109.5 . . ?
N2 C35A H35B 109.5 . . ?
N2 C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
N1 C14B H14C 109.5 . . ?
N1 C14B H14D 109.5 . . ?
N1 C14B C15B 111(2) . . ?
H14C C14B H14D 108.1 . . ?
C15B C14B H14C 109.5 . . ?
C15B C14B H14D 109.5 . . ?
C14B C15B H15C 108.1 . . ?
C14B C15B H15D 108.1 . . ?
H15C C15B H15D 107.3 . . ?
C16B C15B C14B 116.7(15) . . ?
C16B C15B H15C 108.1 . . ?
C16B C15B H15D 108.1 . . ?
N2 C16B C15B 117.8(8) . . ?
N2 C16B H16C 107.9 . . ?
N2 C16B H16D 107.9 . . ?
C15B C16B H16C 107.9 . . ?
C15B C16B H16D 107.9 . . ?
H16C C16B H16D 107.2 . . ?
N2 C17B H17C 107.9 . . ?
N2 C17B H17D 107.9 . . ?
N2 C17B C14 117.4(4) . . ?
H17C C17B H17D 107.2 . . ?
C14 C17B H17C 107.9 . . ?
C14 C17B H17D 107.9 . . ?
C17B C14 H14E 108.5 . . ?
C17B C14 H14F 108.5 . . ?
H14E C14 H14F 107.5 . . ?
C19B C14 C17B 115.2(9) . . ?
C19B C14 H14E 108.5 . . ?
C19B C14 H14F 108.5 . . ?
N3 C19B C14 108.3(9) . . ?
N3 C19B H19C 110.0 . . ?
N3 C19B H19D 110.0 . . ?
C14 C19B H19C 110.0 . . ?
C14 C19B H19D 110.0 . . ?
H19C C19B H19D 108.4 . . ?
N2 C35B H35D 109.5 . . ?
N2 C35B H35E 109.5 . . ?
N2 C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 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
Br1 C4 C5 C6 -177.36(16) . . . . ?
Br2 C29 C30 C31 -179.77(18) . . . . ?
Fe1 O1 C1 C2 141.59(16) . . . . ?
Fe1 O1 C1 C6 -40.0(3) . . . . ?
Fe1 O2 C32 C27 -33.0(3) . . . . ?
Fe1 O2 C32 C31 148.71(17) . . . . ?
Fe1 N1 C7 C6 4.4(3) . . . . ?
Fe1 N1 C7 C8 179.86(15) . . . . ?
Fe1 N1 C14A C15A -74(4) . . . . ?
Fe1 N1 C14B C15B -74(3) . . . . ?
Fe1 N2 C16A C15A 57.3(13) . . . . ?
Fe1 N2 C17A C18A -65.3(6) . . . . ?
Fe1 N2 C16B C15B -63.3(9) . . . . ?
Fe1 N2 C17B C14 60.5(4) . . . . ?
Fe1 N3 C20 C21 -172.02(14) . . . . ?
Fe1 N3 C20 C27 8.6(3) . . . . ?
Fe1 N3 C19A C18A -80.7(18) . . . . ?
Fe1 N3 C19B C14 -78.4(11) . . . . ?
O1 C1 C2 C3 -175.2(2) . . . . ?
O1 C1 C6 C5 176.32(19) . . . . ?
O1 C1 C6 C7 -8.1(3) . . . . ?
N1 C7 C8 C9 99.0(3) . . . . ?
N1 C7 C8 C13 -80.6(3) . . . . ?
N1 C14A C15A C16A 68(4) . . . . ?
N1 C14B C15B C16B 18(3) . . . . ?
N2 C17A C18A C19A 51.1(15) . . . . ?
N2 C17B C14 C19B -62.2(10) . . . . ?
N3 C20 C21 C22 -97.1(3) . . . . ?
N3 C20 C21 C26 81.6(3) . . . . ?
N3 C20 C27 C28 -170.2(2) . . . . ?
N3 C20 C27 C32 13.6(3) . . . . ?
C1 C2 C3 C4 -2.0(3) . . . . ?
C1 C6 C7 N1 26.0(3) . . . . ?
C1 C6 C7 C8 -149.6(2) . . . . ?
C2 C1 C6 C5 -5.2(3) . . . . ?
C2 C1 C6 C7 170.37(19) . . . . ?
C2 C3 C4 Br1 178.32(16) . . . . ?
C2 C3 C4 C5 -3.6(3) . . . . ?
C3 C4 C5 C6 4.6(3) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C4 C5 C6 C7 -175.7(2) . . . . ?
C5 C6 C7 N1 -158.4(2) . . . . ?
C5 C6 C7 C8 25.9(3) . . . . ?
C6 C1 C2 C3 6.3(3) . . . . ?
C6 C7 C8 C9 -85.4(3) . . . . ?
C6 C7 C8 C13 95.0(2) . . . . ?
C7 N1 C14A C15A 107(3) . . . . ?
C7 N1 C14B C15B 102(2) . . . . ?
C7 C8 C9 C10 179.0(2) . . . . ?
C7 C8 C13 C12 -179.5(2) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C8 C13 C12 0.9(3) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C10 C11 C12 C13 -1.3(4) . . . . ?
C11 C12 C13 C8 0.5(4) . . . . ?
C13 C8 C9 C10 -1.4(3) . . . . ?
C20 N3 C19A C18A 90.6(17) . . . . ?
C20 N3 C19B C14 104.1(10) . . . . ?
C20 C21 C22 C23 178.3(2) . . . . ?
C20 C21 C26 C25 -178.5(3) . . . . ?
C20 C27 C28 C29 -178.0(2) . . . . ?
C20 C27 C32 O2 -2.3(3) . . . . ?
C20 C27 C32 C31 175.9(2) . . . . ?
C21 C20 C27 C28 10.4(3) . . . . ?
C21 C20 C27 C32 -165.78(19) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C21 C26 C25 0.2(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C24 C25 C26 C21 -0.2(5) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
C27 C20 C21 C22 82.3(3) . . . . ?
C27 C20 C21 C26 -99.0(3) . . . . ?
C27 C28 C29 Br2 -178.33(16) . . . . ?
C27 C28 C29 C30 1.8(3) . . . . ?
C28 C27 C32 O2 -178.5(2) . . . . ?
C28 C27 C32 C31 -0.2(3) . . . . ?
C28 C29 C30 C31 0.1(4) . . . . ?
C29 C30 C31 C32 -2.1(4) . . . . ?
C30 C31 C32 O2 -179.5(2) . . . . ?
C30 C31 C32 C27 2.1(3) . . . . ?
C32 C27 C28 C29 -1.7(3) . . . . ?
C14A N1 C7 C6 -177.5(16) . . . . ?
C14A N1 C7 C8 -2.0(16) . . . . ?
C14A C15A C16A N2 -64(3) . . . . ?
C16A N2 C17A C18A 174.6(6) . . . . ?
C17A N2 C16A C15A 179.6(13) . . . . ?
C17A C18A C19A N3 25(2) . . . . ?
C19A N3 C20 C21 17.9(7) . . . . ?
C19A N3 C20 C27 -161.5(6) . . . . ?
C35A N2 C16A C15A -65.9(13) . . . . ?
C35A N2 C17A C18A 61.5(6) . . . . ?
C14B N1 C7 C6 -171.0(11) . . . . ?
C14B N1 C7 C8 4.5(12) . . . . ?
C14B C15B C16B N2 57(2) . . . . ?
C16B N2 C17B C14 179.3(4) . . . . ?
C17B N2 C16B C15B 178.1(9) . . . . ?
C17B C14 C19B N3 66.1(13) . . . . ?
C19B N3 C20 C21 5.1(5) . . . . ?
C19B N3 C20 C27 -174.2(4) . . . . ?
C35B N2 C16B C15B 59.6(10) . . . . ?
C35B N2 C17B C14 -60.2(5) . . . . ?

_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 -0.120 0.500 0.500 151.0 37.8 ?

_shelx_SHELXL_version_number     2016/6

_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_lp220-1
_database_code_depnum_ccdc_archive 'CCDC 1525799'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_audit_creation_date             2017-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H35 Cl Fe N3 O2'
_chemical_formula_sum            'C34 H35 Cl Fe N3 O2'
_chemical_formula_weight         608.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9490(3)
_cell_length_b                   11.8076(3)
_cell_length_c                   13.3882(3)
_cell_angle_alpha                97.761(2)
_cell_angle_beta                 104.537(2)
_cell_angle_gamma                109.503(2)
_cell_volume                     1533.21(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38536
_cell_measurement_temperature    110
_cell_measurement_theta_max      71.75
_cell_measurement_theta_min      3.51
_shelx_estimated_absorpt_T_max   0.501
_shelx_estimated_absorpt_T_min   0.265
_exptl_absorpt_coefficient_mu    5.015
_exptl_absorpt_correction_T_max  0.298
_exptl_absorpt_correction_T_min  0.214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   X-AREA
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish black'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34231
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.37
_diffrn_reflns_theta_min         3.51
_diffrn_ambient_temperature      110.0
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4971
_reflns_number_total             5745
_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       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      0.965
_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)+(0.0513P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0738
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C28(H28)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.21821(2) 0.63288(2) 0.15096(2) 0.01882(8) Uani 1 1 d . . . . .
Cl1 Cl 0.09173(4) 0.75103(3) 0.09767(3) 0.02682(10) Uani 1 1 d . . . . .
O1 O 0.06022(10) 0.50900(10) 0.16764(8) 0.0214(2) Uani 1 1 d . . . . .
O2 O 0.29226(11) 0.69335(10) 0.30079(9) 0.0250(2) Uani 1 1 d . . . . .
N1 N 0.28685(13) 0.47966(12) 0.14176(10) 0.0210(3) Uani 1 1 d . . . . .
N2 N 0.21272(13) 0.58751(12) -0.01667(10) 0.0211(3) Uani 1 1 d . . . . .
H2 H 0.115745 0.558695 -0.063114 0.025 Uiso 1 1 calc R . . . .
N3 N 0.41674(13) 0.76280(12) 0.15215(10) 0.0215(3) Uani 1 1 d . . . . .
C1 C 0.07480(15) 0.44526(14) 0.24144(12) 0.0211(3) Uani 1 1 d . . . . .
C2 C -0.00297(16) 0.44065(15) 0.31219(13) 0.0245(3) Uani 1 1 d . . . . .
C3 C 0.00639(18) 0.36997(16) 0.38583(13) 0.0278(4) Uani 1 1 d . . . . .
H3 H -0.045441 0.368506 0.433241 0.033 Uiso 1 1 calc R . . . .
C4 C 0.08830(18) 0.30043(16) 0.39417(13) 0.0282(4) Uani 1 1 d . . . . .
C5 C 0.16656(17) 0.30794(15) 0.32680(13) 0.0243(3) Uani 1 1 d . . . . .
H5 H 0.224188 0.262661 0.331265 0.029 Uiso 1 1 calc R . . . .
C6 C 0.16333(15) 0.38086(14) 0.25168(12) 0.0216(3) Uani 1 1 d . . . . .
C7 C 0.25059(15) 0.38678(14) 0.18366(12) 0.0209(3) Uani 1 1 d . . . . .
C8 C 0.29280(16) 0.27993(15) 0.16349(13) 0.0242(3) Uani 1 1 d . . . . .
C9 C 0.19519(19) 0.16608(15) 0.10319(14) 0.0300(4) Uani 1 1 d . . . . .
H9 H 0.102938 0.156921 0.073897 0.036 Uiso 1 1 calc R . . . .
C10 C 0.2319(3) 0.06546(18) 0.08549(16) 0.0429(5) Uani 1 1 d . . . . .
H10 H 0.164556 -0.012479 0.043953 0.051 Uiso 1 1 calc R . . . .
C11 C 0.3649(3) 0.0776(2) 0.12759(18) 0.0475(6) Uani 1 1 d . . . . .
H11 H 0.389103 0.007879 0.116657 0.057 Uiso 1 1 calc R . . . .
C12 C 0.4628(2) 0.1911(2) 0.1856(2) 0.0483(6) Uani 1 1 d . . . . .
H12 H 0.555245 0.199950 0.213222 0.058 Uiso 1 1 calc R . . . .
C13 C 0.42805(19) 0.29264(18) 0.20424(18) 0.0367(4) Uani 1 1 d . . . . .
H13 H 0.496220 0.370687 0.244672 0.044 Uiso 1 1 calc R . . . .
C14 C 0.35642(17) 0.47786(15) 0.06193(13) 0.0236(3) Uani 1 1 d . . . . .
H14A H 0.371707 0.399839 0.049406 0.028 Uiso 1 1 calc R . . . .
H14B H 0.445942 0.548195 0.085828 0.028 Uiso 1 1 calc R . . . .
C15 C 0.26339(16) 0.48811(15) -0.03923(13) 0.0235(3) Uani 1 1 d . . . . .
H15A H 0.314308 0.505904 -0.090553 0.028 Uiso 1 1 calc R . . . .
H15B H 0.184758 0.408206 -0.072000 0.028 Uiso 1 1 calc R . . . .
C16 C 0.29121(16) 0.70530(14) -0.03733(13) 0.0230(3) Uani 1 1 d . . . . .
H16A H 0.241613 0.761579 -0.035583 0.028 Uiso 1 1 calc R . . . .
H16B H 0.300953 0.689640 -0.108894 0.028 Uiso 1 1 calc R . . . .
C17 C 0.43119(16) 0.76567(14) 0.04552(13) 0.0229(3) Uani 1 1 d . . . . .
H17A H 0.489573 0.720816 0.032006 0.027 Uiso 1 1 calc R . . . .
H17B H 0.475117 0.852372 0.041655 0.027 Uiso 1 1 calc R . . . .
C18 C 0.52507(15) 0.82370(14) 0.23415(13) 0.0208(3) Uani 1 1 d . . . . .
C19 C 0.66092(16) 0.88363(14) 0.21810(12) 0.0225(3) Uani 1 1 d . . . . .
C20 C 0.74189(17) 0.81484(16) 0.21534(14) 0.0286(4) Uani 1 1 d . . . . .
H20 H 0.710015 0.731863 0.222222 0.034 Uiso 1 1 calc R . . . .
C21 C 0.86894(18) 0.86717(18) 0.20257(15) 0.0361(4) Uani 1 1 d . . . . .
H21 H 0.924022 0.820013 0.200635 0.043 Uiso 1 1 calc R . . . .
C22 C 0.91546(19) 0.9876(2) 0.19267(16) 0.0410(5) Uani 1 1 d . . . . .
H22 H 1.002686 1.023216 0.184055 0.049 Uiso 1 1 calc R . . . .
C23 C 0.83636(19) 1.05645(18) 0.19520(16) 0.0407(5) Uani 1 1 d . . . . .
H23 H 0.868755 1.139322 0.188113 0.049 Uiso 1 1 calc R . . . .
C24 C 0.70855(18) 1.00447(16) 0.20818(15) 0.0317(4) Uani 1 1 d . . . . .
H24 H 0.653997 1.052120 0.210215 0.038 Uiso 1 1 calc R . . . .
C25 C 0.52520(16) 0.83575(14) 0.34409(13) 0.0230(3) Uani 1 1 d . . . . .
C26 C 0.64536(16) 0.91612(15) 0.42686(13) 0.0253(3) Uani 1 1 d . . . . .
H26 H 0.724674 0.957727 0.409097 0.030 Uiso 1 1 calc R . . . .
C27 C 0.65139(17) 0.93608(16) 0.53180(14) 0.0298(4) Uani 1 1 d . . . . .
C28 C 0.53325(19) 0.87270(19) 0.55554(15) 0.0365(4) Uani 1 1 d . . . . .
H28 H 0.535388 0.886367 0.627647 0.044 Uiso 1 1 calc R . . . .
C29 C 0.41392(18) 0.79137(18) 0.47923(14) 0.0336(4) Uani 1 1 d . . . . .
C30 C 0.40790(16) 0.77190(15) 0.37065(13) 0.0244(3) Uani 1 1 d . . . . .
C31 C -0.08874(18) 0.51725(17) 0.30883(14) 0.0293(4) Uani 1 1 d . . . . .
H31A H -0.168639 0.480869 0.244641 0.044 Uiso 1 1 calc GR . . . .
H31B H -0.034526 0.601787 0.307885 0.044 Uiso 1 1 calc GR . . . .
H31C H -0.118978 0.519051 0.371789 0.044 Uiso 1 1 calc GR . . . .
C32 C 0.0876(2) 0.2183(2) 0.47111(16) 0.0399(5) Uani 1 1 d . . . . .
H32A H 0.013388 0.137199 0.437654 0.060 Uiso 1 1 calc GR . . . .
H32B H 0.073752 0.256161 0.534976 0.060 Uiso 1 1 calc GR . . . .
H32C H 0.175152 0.208290 0.490762 0.060 Uiso 1 1 calc GR . . . .
C33 C 0.2885(2) 0.7240(2) 0.50635(15) 0.0495(6) Uani 1 1 d . . . . .
H33A H 0.213697 0.747302 0.471040 0.074 Uiso 1 1 calc GR . . . .
H33B H 0.307577 0.746140 0.583479 0.074 Uiso 1 1 calc GR . . . .
H33C H 0.262142 0.634573 0.482261 0.074 Uiso 1 1 calc GR . . . .
C34 C 0.77880(19) 1.02315(18) 0.61923(15) 0.0358(4) Uani 1 1 d . . . . .
H34A H 0.762956 1.095074 0.649962 0.054 Uiso 1 1 calc GR . . . .
H34B H 0.854390 1.050664 0.590031 0.054 Uiso 1 1 calc GR . . . .
H34C H 0.801925 0.980353 0.674546 0.054 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.3315(4) . ?
Fe1 O1 1.9428(11) . ?
Fe1 O2 1.8977(11) . ?
Fe1 N1 2.1788(13) . ?
Fe1 N2 2.2166(13) . ?
Fe1 N3 2.1973(13) . ?
O1 C1 1.3304(19) . ?
O2 C30 1.313(2) . ?
N1 C7 1.289(2) . ?
N1 C14 1.462(2) . ?
N2 H2 1.0000 . ?
N2 C15 1.483(2) . ?
N2 C16 1.475(2) . ?
N3 C17 1.479(2) . ?
N3 C18 1.301(2) . ?
C1 C2 1.419(2) . ?
C1 C6 1.411(2) . ?
C2 C3 1.381(2) . ?
C2 C31 1.503(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(2) . ?
C4 C5 1.384(2) . ?
C4 C32 1.506(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(2) . ?
C6 C7 1.468(2) . ?
C7 C8 1.496(2) . ?
C8 C9 1.384(2) . ?
C8 C13 1.392(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(3) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.523(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.514(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.503(2) . ?
C18 C25 1.459(2) . ?
C19 C20 1.391(2) . ?
C19 C24 1.384(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.418(2) . ?
C25 C30 1.414(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(2) . ?
C27 C28 1.400(3) . ?
C27 C34 1.507(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(3) . ?
C29 C30 1.422(2) . ?
C29 C33 1.500(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
O1 Fe1 Cl1 91.14(3) . . ?
O1 Fe1 N1 82.18(5) . . ?
O1 Fe1 N2 108.28(5) . . ?
O1 Fe1 N3 170.56(5) . . ?
O2 Fe1 Cl1 104.02(4) . . ?
O2 Fe1 O1 89.85(5) . . ?
O2 Fe1 N1 96.53(5) . . ?
O2 Fe1 N2 158.94(5) . . ?
O2 Fe1 N3 83.92(5) . . ?
N1 Fe1 Cl1 158.38(4) . . ?
N1 Fe1 N2 76.07(5) . . ?
N1 Fe1 N3 91.46(5) . . ?
N2 Fe1 Cl1 86.70(4) . . ?
N3 Fe1 Cl1 97.24(4) . . ?
N3 Fe1 N2 76.68(5) . . ?
C1 O1 Fe1 120.88(9) . . ?
C30 O2 Fe1 137.67(10) . . ?
C7 N1 Fe1 126.04(10) . . ?
C7 N1 C14 121.08(13) . . ?
C14 N1 Fe1 111.59(9) . . ?
Fe1 N2 H2 108.1 . . ?
C15 N2 Fe1 112.90(10) . . ?
C15 N2 H2 108.1 . . ?
C16 N2 Fe1 105.75(9) . . ?
C16 N2 H2 108.1 . . ?
C16 N2 C15 113.62(12) . . ?
C17 N3 Fe1 114.38(9) . . ?
C18 N3 Fe1 127.41(11) . . ?
C18 N3 C17 117.61(13) . . ?
O1 C1 C2 118.71(14) . . ?
O1 C1 C6 122.77(14) . . ?
C6 C1 C2 118.51(14) . . ?
C1 C2 C31 119.36(15) . . ?
C3 C2 C1 119.24(15) . . ?
C3 C2 C31 121.35(15) . . ?
C2 C3 H3 118.3 . . ?
C2 C3 C4 123.35(15) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C32 121.12(15) . . ?
C5 C4 C3 117.07(15) . . ?
C5 C4 C32 121.79(15) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.96(15) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 119.75(14) . . ?
C1 C6 C7 120.84(14) . . ?
C5 C6 C7 119.40(14) . . ?
N1 C7 C6 120.93(14) . . ?
N1 C7 C8 121.73(14) . . ?
C6 C7 C8 117.33(13) . . ?
C9 C8 C7 119.26(15) . . ?
C9 C8 C13 119.37(16) . . ?
C13 C8 C7 121.37(15) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.07(18) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.45(19) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.73(17) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.74(19) . . ?
C12 C13 H13 120.1 . . ?
N1 C14 H14A 110.4 . . ?
N1 C14 H14B 110.4 . . ?
N1 C14 C15 106.45(12) . . ?
H14A C14 H14B 108.6 . . ?
C15 C14 H14A 110.4 . . ?
C15 C14 H14B 110.4 . . ?
N2 C15 C14 111.22(13) . . ?
N2 C15 H15A 109.4 . . ?
N2 C15 H15B 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N2 C16 H16A 109.6 . . ?
N2 C16 H16B 109.6 . . ?
N2 C16 C17 110.20(13) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
N3 C17 C16 109.16(12) . . ?
N3 C17 H17A 109.8 . . ?
N3 C17 H17B 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
N3 C18 C19 119.74(14) . . ?
N3 C18 C25 123.97(14) . . ?
C25 C18 C19 116.27(13) . . ?
C20 C19 C18 118.18(14) . . ?
C24 C19 C18 122.39(15) . . ?
C24 C19 C20 119.42(15) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.12(17) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.04(18) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.38(17) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.88(18) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 120.16(17) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C18 119.19(14) . . ?
C30 C25 C18 121.99(14) . . ?
C30 C25 C26 118.81(15) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 C25 122.46(15) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C28 117.43(16) . . ?
C26 C27 C34 122.19(16) . . ?
C28 C27 C34 120.38(16) . . ?
C27 C28 H28 118.5 . . ?
C29 C28 C27 123.09(16) . . ?
C29 C28 H28 118.5 . . ?
C28 C29 C30 119.22(16) . . ?
C28 C29 C33 122.28(16) . . ?
C30 C29 C33 118.49(16) . . ?
O2 C30 C25 123.96(15) . . ?
O2 C30 C29 117.07(14) . . ?
C25 C30 C29 118.97(15) . . ?
C2 C31 H31A 109.5 . . ?
C2 C31 H31B 109.5 . . ?
C2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C4 C32 H32A 109.5 . . ?
C4 C32 H32B 109.5 . . ?
C4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 O1 C1 C2 128.27(12) . . . . ?
Fe1 O1 C1 C6 -52.43(18) . . . . ?
Fe1 O2 C30 C25 -3.5(3) . . . . ?
Fe1 O2 C30 C29 177.37(12) . . . . ?
Fe1 N1 C7 C6 -5.0(2) . . . . ?
Fe1 N1 C7 C8 173.75(11) . . . . ?
Fe1 N1 C14 C15 -49.71(14) . . . . ?
Fe1 N2 C15 C14 -22.62(15) . . . . ?
Fe1 N2 C16 C17 53.25(13) . . . . ?
Fe1 N3 C17 C16 16.18(15) . . . . ?
Fe1 N3 C18 C19 164.96(10) . . . . ?
Fe1 N3 C18 C25 -13.3(2) . . . . ?
Cl1 Fe1 O2 C30 -97.88(15) . . . . ?
O1 Fe1 O2 C30 170.99(16) . . . . ?
O1 C1 C2 C3 176.94(15) . . . . ?
O1 C1 C2 C31 -5.9(2) . . . . ?
O1 C1 C6 C5 -175.50(14) . . . . ?
O1 C1 C6 C7 3.3(2) . . . . ?
N1 Fe1 O2 C30 88.87(16) . . . . ?
N1 C7 C8 C9 -110.79(18) . . . . ?
N1 C7 C8 C13 69.3(2) . . . . ?
N1 C14 C15 N2 46.61(17) . . . . ?
N2 Fe1 O2 C30 21.0(2) . . . . ?
N2 C16 C17 N3 -46.52(16) . . . . ?
N3 Fe1 O2 C30 -1.91(15) . . . . ?
N3 C18 C19 C20 -90.10(19) . . . . ?
N3 C18 C19 C24 91.2(2) . . . . ?
N3 C18 C25 C26 -172.62(15) . . . . ?
N3 C18 C25 C30 5.8(2) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C1 C6 C7 N1 25.0(2) . . . . ?
C1 C6 C7 C8 -153.82(15) . . . . ?
C2 C1 C6 C5 3.8(2) . . . . ?
C2 C1 C6 C7 -177.35(14) . . . . ?
C2 C3 C4 C5 2.4(3) . . . . ?
C2 C3 C4 C32 -175.92(18) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C4 C5 C6 C1 -2.2(2) . . . . ?
C4 C5 C6 C7 178.94(15) . . . . ?
C5 C6 C7 N1 -156.19(15) . . . . ?
C5 C6 C7 C8 25.0(2) . . . . ?
C6 C1 C2 C3 -2.4(2) . . . . ?
C6 C1 C2 C31 174.81(14) . . . . ?
C6 C7 C8 C9 68.0(2) . . . . ?
C6 C7 C8 C13 -111.91(18) . . . . ?
C7 N1 C14 C15 118.07(15) . . . . ?
C7 C8 C9 C10 -178.68(16) . . . . ?
C7 C8 C13 C12 178.76(17) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C8 C13 C12 -1.1(3) . . . . ?
C9 C10 C11 C12 -1.5(3) . . . . ?
C10 C11 C12 C13 1.6(3) . . . . ?
C11 C12 C13 C8 -0.3(3) . . . . ?
C13 C8 C9 C10 1.2(3) . . . . ?
C14 N1 C7 C6 -170.90(14) . . . . ?
C14 N1 C7 C8 7.8(2) . . . . ?
C15 N2 C16 C17 -71.13(16) . . . . ?
C16 N2 C15 C14 97.80(15) . . . . ?
C17 N3 C18 C19 -5.6(2) . . . . ?
C17 N3 C18 C25 176.16(14) . . . . ?
C18 N3 C17 C16 -172.04(13) . . . . ?
C18 C19 C20 C21 -178.87(16) . . . . ?
C18 C19 C24 C23 178.91(17) . . . . ?
C18 C25 C26 C27 177.26(15) . . . . ?
C18 C25 C30 O2 3.1(2) . . . . ?
C18 C25 C30 C29 -177.80(15) . . . . ?
C19 C18 C25 C26 9.1(2) . . . . ?
C19 C18 C25 C30 -172.48(14) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C19 C24 C23 0.2(3) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C19 -0.3(3) . . . . ?
C24 C19 C20 C21 -0.1(3) . . . . ?
C25 C18 C19 C20 88.27(18) . . . . ?
C25 C18 C19 C24 -90.46(19) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C25 C26 C27 C34 -179.03(16) . . . . ?
C26 C25 C30 O2 -178.50(15) . . . . ?
C26 C25 C30 C29 0.6(2) . . . . ?
C26 C27 C28 C29 0.8(3) . . . . ?
C27 C28 C29 C30 -1.4(3) . . . . ?
C27 C28 C29 C33 179.8(2) . . . . ?
C28 C29 C30 O2 179.81(17) . . . . ?
C28 C29 C30 C25 0.6(3) . . . . ?
C30 C25 C26 C27 -1.2(2) . . . . ?
C31 C2 C3 C4 -177.87(16) . . . . ?
C32 C4 C5 C6 177.40(17) . . . . ?
C33 C29 C30 O2 -1.3(3) . . . . ?
C33 C29 C30 C25 179.46(18) . . . . ?
C34 C27 C28 C29 -179.61(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 0.500 0.500 0.500 112.2 22.3 ?

_shelx_SHELXL_version_number     2016/6

_olex2_submission_special_instructions 'No special instructions were received'
