# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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. 
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data_6augam_complex_4
_database_code_depnum_ccdc_archive 'CCDC 1540196'
_audit_update_record             
;
2017-07-09 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_audit_creation_date             2017-07-05
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H24 Co N10 O2'
_chemical_formula_sum            'C34 H24 Co N10 O2'
_chemical_formula_weight         663.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.589(5)
_cell_length_b                   12.286(5)
_cell_length_c                   19.148(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.931(5)
_cell_angle_gamma                90
_cell_volume                     2959.9(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1668
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.69
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.709329
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0678 before and 0.0430 after correction.
The Ratio of minimum to maximum transmission is 0.2956.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15051
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         1.907
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3566
_reflns_number_total             5199
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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         0.537
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1112
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C17(H17), C16(H16), C10(H10), C8(H8), C21(H21), C30(H30),
 C24(H24), C4(H4), C23(H23), C31(H31), C13(H13), C7(H7), C25(H25), C14(H14),
 C34(H34), C28(H28), C5(H5), C9(H9), C19(H19), C33(H33), C20(H20), C32(H32)
;
_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
Co Co 0.27210(3) 0.26075(3) 0.05529(2) 0.01864(14) Uani 1 1 d . . . . .
O2 O 0.55592(17) 0.3249(2) -0.02747(12) 0.0324(6) Uani 1 1 d . . . . .
O1 O 0.09800(18) 0.28405(18) 0.22760(12) 0.0333(6) Uani 1 1 d . . . . .
N5 N 0.3188(2) 0.0286(2) -0.00265(14) 0.0265(7) Uani 1 1 d . . . . .
N1 N 0.24862(19) 0.4122(2) 0.09854(13) 0.0205(6) Uani 1 1 d . . . . .
N3 N 0.18412(19) 0.2182(2) 0.13024(13) 0.0189(6) Uani 1 1 d . . . . .
N6 N 0.40571(19) 0.2317(2) 0.11351(13) 0.0203(6) Uani 1 1 d . . . . .
N10 N 0.0688(2) 0.3463(2) -0.02399(14) 0.0255(7) Uani 1 1 d . . . . .
N8 N 0.37359(19) 0.3091(2) -0.01029(13) 0.0193(6) Uani 1 1 d . . . . .
N9 N 0.1660(2) 0.3167(2) -0.02342(13) 0.0212(6) Uani 1 1 d . . . . .
C12 C 0.3438(3) 0.0733(3) -0.06861(17) 0.0236(8) Uani 1 1 d . . . . .
N2 N 0.1770(2) 0.5996(2) 0.16533(14) 0.0316(7) Uani 1 1 d . . . . .
C2 C 0.1809(2) 0.4064(3) 0.15126(16) 0.0197(7) Uani 1 1 d . . . . .
N4 N 0.2646(2) 0.0907(2) 0.03560(13) 0.0228(6) Uani 1 1 d . . . . .
C3 C 0.1458(3) 0.4995(3) 0.18353(17) 0.0280(8) Uani 1 1 d . . . . .
H3 H 0.098472 0.492476 0.219512 0.034 Uiso 1 1 calc R . . . .
C15 C 0.3957(3) 0.1517(3) -0.19847(17) 0.0293(9) Uani 1 1 d . . . . .
H15 H 0.413503 0.179400 -0.241736 0.035 Uiso 1 1 calc R . . . .
C17 C 0.2649(3) 0.1141(3) -0.11364(17) 0.0254(8) Uani 1 1 d . . . . .
H17 H 0.194743 0.115960 -0.099855 0.030 Uiso 1 1 calc R . . . .
C16 C 0.2903(3) 0.1522(3) -0.17908(17) 0.0285(8) Uani 1 1 d . . . . .
H16 H 0.237265 0.177956 -0.209790 0.034 Uiso 1 1 calc R . . . .
C10 C 0.2194(3) -0.0749(3) 0.10294(17) 0.0296(9) Uani 1 1 d . . . . .
H10 H 0.251279 -0.119703 0.070552 0.035 Uiso 1 1 calc R . . . .
C18 C 0.4939(2) 0.2537(3) 0.07844(16) 0.0234(8) Uani 1 1 d . . . . .
C29 C 0.0023(3) 0.2882(3) 0.02155(17) 0.0250(8) Uani 1 1 d . . . . .
C8 C 0.1227(3) -0.0518(3) 0.20739(18) 0.0333(9) Uani 1 1 d . . . . .
H8 H 0.089899 -0.082603 0.245414 0.040 Uiso 1 1 calc R . . . .
C21 C 0.4195(3) 0.1989(3) 0.17945(17) 0.0256(8) Uani 1 1 d . . . . .
H21 H 0.360480 0.181948 0.205341 0.031 Uiso 1 1 calc R . . . .
C6 C 0.1746(2) 0.1073(3) 0.14357(16) 0.0191(7) Uani 1 1 d . . . . .
C30 C 0.0023(3) 0.1757(3) 0.02566(18) 0.0300(9) Uani 1 1 d . . . . .
H30 H 0.048924 0.135355 -0.000687 0.036 Uiso 1 1 calc R . . . .
C24 C 0.3951(3) 0.4041(3) -0.12454(17) 0.0276(8) Uani 1 1 d . . . . .
H24 H 0.468902 0.404063 -0.120429 0.033 Uiso 1 1 calc R . . . .
C4 C 0.2466(3) 0.6028(3) 0.11412(18) 0.0327(9) Uani 1 1 d . . . . .
H4 H 0.272272 0.670286 0.100481 0.039 Uiso 1 1 calc R . . . .
C23 C 0.1752(3) 0.4115(3) -0.13733(17) 0.0264(8) Uani 1 1 d . . . . .
H23 H 0.101467 0.414970 -0.141083 0.032 Uiso 1 1 calc R . . . .
C26 C 0.2245(3) 0.3661(3) -0.07801(16) 0.0222(8) Uani 1 1 d . . . . .
C1 C 0.1480(2) 0.2954(3) 0.17362(17) 0.0225(8) Uani 1 1 d . . . . .
C31 C -0.0669(3) 0.1236(3) 0.06883(18) 0.0309(9) Uani 1 1 d . . . . .
H31 H -0.067322 0.048035 0.071302 0.037 Uiso 1 1 calc R . . . .
C13 C 0.4485(3) 0.0686(3) -0.08968(17) 0.0281(8) Uani 1 1 d . . . . .
H13 H 0.500932 0.037657 -0.060664 0.034 Uiso 1 1 calc R . . . .
C27 C 0.3353(3) 0.3592(3) -0.07122(16) 0.0234(8) Uani 1 1 d . . . . .
C7 C 0.1236(2) 0.0596(3) 0.20024(17) 0.0261(8) Uani 1 1 d . . . . .
H7 H 0.090669 0.103233 0.232769 0.031 Uiso 1 1 calc R . . . .
C25 C 0.3451(3) 0.4483(3) -0.18284(17) 0.0330(9) Uani 1 1 d . . . . .
H25 H 0.385813 0.476815 -0.218113 0.040 Uiso 1 1 calc R . . . .
C14 C 0.4739(3) 0.1103(3) -0.15390(18) 0.0311(9) Uani 1 1 d . . . . .
H14 H 0.544252 0.110524 -0.167200 0.037 Uiso 1 1 calc R . . . .
C34 C -0.0698(2) 0.3490(3) 0.05868(18) 0.0297(9) Uani 1 1 d . . . . .
H34 H -0.072854 0.424182 0.053612 0.036 Uiso 1 1 calc R . . . .
C22 C 0.4788(3) 0.2991(3) 0.00649(17) 0.0252(8) Uani 1 1 d . . . . .
C28 C 0.2348(3) 0.4511(3) -0.19010(17) 0.0326(9) Uani 1 1 d . . . . .
H28 H 0.201973 0.479544 -0.230332 0.039 Uiso 1 1 calc R . . . .
C11 C 0.2217(2) 0.0380(3) 0.09487(16) 0.0219(8) Uani 1 1 d . . . . .
C5 C 0.2824(2) 0.5110(3) 0.08047(17) 0.0256(8) Uani 1 1 d . . . . .
H5 H 0.330396 0.518106 0.044897 0.031 Uiso 1 1 calc R . . . .
C9 C 0.1699(3) -0.1194(3) 0.15900(18) 0.0364(10) Uani 1 1 d . . . . .
H9 H 0.167806 -0.194574 0.164633 0.044 Uiso 1 1 calc R . . . .
C19 C 0.5933(3) 0.2405(3) 0.10959(19) 0.0384(10) Uani 1 1 d . . . . .
H19 H 0.652606 0.254525 0.083302 0.046 Uiso 1 1 calc R . . . .
C33 C -0.1371(3) 0.2963(3) 0.10325(19) 0.0332(9) Uani 1 1 d . . . . .
H33 H -0.183461 0.336692 0.129776 0.040 Uiso 1 1 calc R . . . .
N7 N 0.6084(2) 0.2085(3) 0.17576(16) 0.0449(9) Uani 1 1 d . . . . .
C20 C 0.5202(3) 0.1895(3) 0.21002(18) 0.0350(9) Uani 1 1 d . . . . .
H20 H 0.526494 0.168836 0.256705 0.042 Uiso 1 1 calc R . . . .
C32 C -0.1359(3) 0.1839(3) 0.10867(19) 0.0335(9) Uani 1 1 d . . . . .
H32 H -0.181107 0.148952 0.138858 0.040 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
Co N1 2.062(3) . ?
Co N3 1.915(2) . ?
Co N6 2.018(3) . ?
Co N8 1.916(2) . ?
Co N9 2.096(3) . ?
Co N4 2.125(3) . ?
O2 C22 1.228(4) . ?
O1 C1 1.236(4) . ?
N5 C12 1.422(4) . ?
N5 N4 1.272(3) . ?
N1 C2 1.345(4) . ?
N1 C5 1.336(4) . ?
N3 C6 1.392(4) . ?
N3 C1 1.350(4) . ?
N6 C18 1.344(4) . ?
N6 C21 1.332(4) . ?
N10 N9 1.277(3) . ?
N10 C29 1.421(4) . ?
N8 C27 1.391(4) . ?
N8 C22 1.358(4) . ?
N9 C26 1.434(4) . ?
C12 C17 1.387(4) . ?
C12 C13 1.392(4) . ?
N2 C3 1.340(4) . ?
N2 C4 1.338(4) . ?
C2 C3 1.380(4) . ?
C2 C1 1.492(4) . ?
N4 C11 1.428(4) . ?
C3 H3 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.390(4) . ?
C15 C14 1.378(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.385(4) . ?
C16 H16 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.396(4) . ?
C10 C9 1.373(4) . ?
C18 C22 1.493(4) . ?
C18 C19 1.378(5) . ?
C29 C30 1.384(5) . ?
C29 C34 1.389(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.375(4) . ?
C8 C9 1.392(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.384(4) . ?
C6 C7 1.407(4) . ?
C6 C11 1.409(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.378(4) . ?
C24 H24 0.9300 . ?
C24 C27 1.402(4) . ?
C24 C25 1.374(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(4) . ?
C23 H23 0.9300 . ?
C23 C26 1.392(4) . ?
C23 C28 1.368(4) . ?
C26 C27 1.399(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(4) . ?
C7 H7 0.9300 . ?
C25 H25 0.9300 . ?
C25 C28 1.392(5) . ?
C14 H14 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.383(4) . ?
C28 H28 0.9300 . ?
C5 H5 0.9300 . ?
C9 H9 0.9300 . ?
C19 H19 0.9300 . ?
C19 N7 1.334(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.385(5) . ?
N7 C20 1.329(4) . ?
C20 H20 0.9300 . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co N9 84.05(10) . . ?
N1 Co N4 162.27(10) . . ?
N3 Co N1 81.43(10) . . ?
N3 Co N6 91.73(10) . . ?
N3 Co N8 172.42(11) . . ?
N3 Co N9 104.95(11) . . ?
N3 Co N4 80.85(10) . . ?
N6 Co N1 93.76(10) . . ?
N6 Co N9 162.61(10) . . ?
N6 Co N4 87.45(10) . . ?
N8 Co N1 95.25(10) . . ?
N8 Co N6 81.66(11) . . ?
N8 Co N9 81.37(11) . . ?
N8 Co N4 102.42(10) . . ?
N9 Co N4 99.88(10) . . ?
N4 N5 C12 114.8(3) . . ?
C2 N1 Co 110.9(2) . . ?
C5 N1 Co 131.7(2) . . ?
C5 N1 C2 117.2(3) . . ?
C6 N3 Co 117.4(2) . . ?
C1 N3 Co 119.0(2) . . ?
C1 N3 C6 122.8(3) . . ?
C18 N6 Co 112.1(2) . . ?
C21 N6 Co 131.0(2) . . ?
C21 N6 C18 116.8(3) . . ?
N9 N10 C29 115.9(3) . . ?
C27 N8 Co 117.8(2) . . ?
C22 N8 Co 118.9(2) . . ?
C22 N8 C27 123.1(3) . . ?
N10 N9 Co 133.4(2) . . ?
N10 N9 C26 112.9(3) . . ?
C26 N9 Co 109.43(19) . . ?
C17 C12 N5 121.1(3) . . ?
C17 C12 C13 120.0(3) . . ?
C13 C12 N5 118.8(3) . . ?
C4 N2 C3 115.0(3) . . ?
N1 C2 C3 120.8(3) . . ?
N1 C2 C1 116.9(3) . . ?
C3 C2 C1 122.2(3) . . ?
N5 N4 Co 132.1(2) . . ?
N5 N4 C11 114.2(3) . . ?
C11 N4 Co 108.7(2) . . ?
N2 C3 C2 122.9(3) . . ?
N2 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(3) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.1(3) . . ?
C16 C17 H17 119.9 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.3 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(3) . . ?
N6 C18 C22 117.0(3) . . ?
N6 C18 C19 120.9(3) . . ?
C19 C18 C22 121.9(3) . . ?
C30 C29 N10 122.5(3) . . ?
C30 C29 C34 120.4(3) . . ?
C34 C29 N10 117.0(3) . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.5(3) . . ?
C9 C8 H8 119.2 . . ?
N6 C21 H21 119.5 . . ?
N6 C21 C20 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
N3 C6 C7 126.4(3) . . ?
N3 C6 C11 115.4(3) . . ?
C7 C6 C11 118.2(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C27 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C27 120.3(3) . . ?
N2 C4 H4 118.4 . . ?
N2 C4 C5 123.3(3) . . ?
C5 C4 H4 118.4 . . ?
C26 C23 H23 119.8 . . ?
C28 C23 H23 119.8 . . ?
C28 C23 C26 120.3(3) . . ?
C23 C26 N9 122.6(3) . . ?
C23 C26 C27 121.0(3) . . ?
C27 C26 N9 116.2(3) . . ?
O1 C1 N3 128.8(3) . . ?
O1 C1 C2 119.8(3) . . ?
N3 C1 C2 111.3(3) . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
N8 C27 C24 127.3(3) . . ?
N8 C27 C26 114.9(3) . . ?
C26 C27 C24 117.8(3) . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C28 121.3(3) . . ?
C28 C25 H25 119.4 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C29 C34 H34 120.4 . . ?
C33 C34 C29 119.3(3) . . ?
C33 C34 H34 120.4 . . ?
O2 C22 N8 129.3(3) . . ?
O2 C22 C18 120.4(3) . . ?
N8 C22 C18 110.2(3) . . ?
C23 C28 C25 119.2(3) . . ?
C23 C28 H28 120.4 . . ?
C25 C28 H28 120.4 . . ?
C10 C11 N4 123.2(3) . . ?
C10 C11 C6 121.1(3) . . ?
C6 C11 N4 115.6(3) . . ?
N1 C5 C4 120.7(3) . . ?
N1 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C18 C19 H19 118.5 . . ?
N7 C19 C18 122.9(3) . . ?
N7 C19 H19 118.5 . . ?
C34 C33 H33 119.8 . . ?
C34 C33 C32 120.5(3) . . ?
C32 C33 H33 119.8 . . ?
C20 N7 C19 115.2(3) . . ?
C21 C20 H20 118.5 . . ?
N7 C20 C21 123.1(3) . . ?
N7 C20 H20 118.5 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.1 . . ?

_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_4junam_a_complex_3
_database_code_depnum_ccdc_archive 'CCDC 1561083'
_audit_update_record             
;
2017-07-09 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_audit_creation_date             2017-07-04
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 Co N8 O2'
_chemical_formula_sum            'C36 H26 Co N8 O2'
_chemical_formula_weight         661.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.9608(16)
_cell_length_b                   11.8152(14)
_cell_length_c                   19.486(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.100(2)
_cell_angle_gamma                90
_cell_volume                     2982.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1855
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.73
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.295618
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0678 before and 0.0430 after correction.
The Ratio of minimum to maximum transmission is 0.2956.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14950
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.856
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3548
_reflns_number_total             5238
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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         1.360
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0915P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1722
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C19) =
Uanis(C20) = Uanis(C21) = Uanis(C22) = Uanis(C23)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C21(H21), C8(H8), C19(H19), C4(H4), C11(H11), C16(H16), C17(H17),
 C32(H32), C18(H18), C33(H33), C36(H36), C1(H1), C20(H20), C9(H9), C34(H34),
 C10(H10), C29(H29), C15(H15), C26(H26), C14(H14), C35(H35), C2(H2), C27(H27),
 C22(H22), C28(H28)
;
_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
Co1 Co 0.78738(4) 0.23173(5) 0.43730(3) 0.0181(2) Uani 1 1 d . . . . .
O1 O 0.5690(3) 0.2350(3) 0.28269(16) 0.0341(8) Uani 1 1 d . . . . .
O2 O 1.0634(2) 0.1701(3) 0.53439(17) 0.0459(10) Uani 1 1 d . . . . .
N2 N 0.6987(3) 0.2876(3) 0.36203(18) 0.0261(9) Uani 1 1 d . . . . .
N1 N 0.7247(3) 0.0712(3) 0.39895(19) 0.0303(9) Uani 1 1 d . . . . .
N5 N 0.9242(3) 0.2646(3) 0.38582(19) 0.0301(9) Uani 1 1 d . . . . .
N6 N 0.8858(3) 0.1794(3) 0.50783(19) 0.0275(9) Uani 1 1 d . . . . .
N7 N 0.6796(3) 0.1835(3) 0.52252(18) 0.0283(9) Uani 1 1 d . . . . .
N3 N 0.7781(3) 0.4301(3) 0.45766(19) 0.0299(9) Uani 1 1 d . . . . .
N8 N 0.5858(3) 0.1529(3) 0.52280(18) 0.0302(9) Uani 1 1 d . . . . .
N4 N 0.8361(3) 0.4898(3) 0.4968(2) 0.0323(10) Uani 1 1 d . . . . .
C3 C 0.5929(4) -0.0967(4) 0.3479(2) 0.0307(4) Uani 1 1 d . . . . .
H3 H 0.549143 -0.153222 0.330657 0.037 Uiso 1 1 calc R . . . .
C21 C 1.1230(4) 0.2844(4) 0.3393(2) 0.0307(4) Uani 1 1 d . . . . .
H21 H 1.189608 0.290519 0.323568 0.037 Uiso 1 1 calc R . . . .
C7 C 0.7024(3) 0.4022(4) 0.3452(2) 0.0258(11) Uani 1 1 d . . . . .
C31 C 0.5185(3) 0.2135(4) 0.4760(2) 0.0274(11) Uani 1 1 d . . . . .
C25 C 0.8495(4) 0.1348(4) 0.5692(2) 0.0278(11) Uani 1 1 d . . . . .
C12 C 0.7514(3) 0.4772(4) 0.3919(2) 0.0272(11) Uani 1 1 d . . . . .
C5 C 0.6481(4) 0.0944(4) 0.3523(2) 0.0307(4) Uani 1 1 d . . . . .
C8 C 0.6664(4) 0.4480(4) 0.2816(2) 0.0300(11) Uani 1 1 d . . . . .
H8 H 0.632575 0.401679 0.249425 0.036 Uiso 1 1 calc R . . . .
C23 C 1.0066(4) 0.2380(4) 0.4266(2) 0.0307(4) Uani 1 1 d . . . . .
C30 C 0.7424(4) 0.1327(4) 0.5765(2) 0.0271(11) Uani 1 1 d . . . . .
C19 C 0.9423(4) 0.3008(4) 0.3221(2) 0.0307(4) Uani 1 1 d . . . . .
H19 H 0.887081 0.321010 0.292810 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5832(4) 0.0086(4) 0.3275(2) 0.0307(4) Uani 1 1 d . . . . .
H4 H 0.531110 0.026675 0.295334 0.037 Uiso 1 1 calc R . . . .
C13 C 0.8486(4) 0.4432(4) 0.5647(2) 0.0298(11) Uani 1 1 d . . . . .
C11 C 0.7664(4) 0.5901(4) 0.3764(2) 0.0343(12) Uani 1 1 d . . . . .
H11 H 0.799448 0.637356 0.408448 0.041 Uiso 1 1 calc R . . . .
C6 C 0.6340(3) 0.2144(4) 0.3293(2) 0.0278(11) Uani 1 1 d . . . . .
C16 C 0.8774(4) 0.3567(4) 0.6956(2) 0.0337(12) Uani 1 1 d . . . . .
H16 H 0.887480 0.327084 0.739528 0.040 Uiso 1 1 calc R . . . .
C17 C 0.7786(4) 0.3672(4) 0.6668(2) 0.0344(12) Uani 1 1 d . . . . .
H17 H 0.722057 0.345291 0.691706 0.041 Uiso 1 1 calc R . . . .
C32 C 0.4373(4) 0.1510(4) 0.4456(2) 0.0341(12) Uani 1 1 d . . . . .
H32 H 0.429277 0.074733 0.455852 0.041 Uiso 1 1 calc R . . . .
C18 C 0.7638(4) 0.4101(4) 0.6014(2) 0.0312(12) Uani 1 1 d . . . . .
H18 H 0.697427 0.416840 0.581988 0.037 Uiso 1 1 calc R . . . .
C33 C 0.3688(4) 0.2049(4) 0.3997(2) 0.0345(12) Uani 1 1 d . . . . .
H33 H 0.316267 0.163562 0.377656 0.041 Uiso 1 1 calc R . . . .
C36 C 0.5280(4) 0.3277(4) 0.4631(2) 0.0321(12) Uani 1 1 d . . . . .
H36 H 0.581350 0.369058 0.484145 0.039 Uiso 1 1 calc R . . . .
C24 C 0.9865(4) 0.1919(4) 0.4964(2) 0.0333(12) Uani 1 1 d . . . . .
C1 C 0.7351(4) -0.0358(4) 0.4195(2) 0.0307(4) Uani 1 1 d . . . . .
H1 H 0.787782 -0.054876 0.451120 0.037 Uiso 1 1 calc R . . . .
C20 C 1.0415(3) 0.3086(4) 0.2994(2) 0.0307(4) Uani 1 1 d . . . . .
H20 H 1.051360 0.331618 0.254478 0.037 Uiso 1 1 calc R . . . .
C9 C 0.6812(4) 0.5607(4) 0.2670(2) 0.0322(12) Uani 1 1 d . . . . .
H9 H 0.656520 0.589574 0.225150 0.039 Uiso 1 1 calc R . . . .
C34 C 0.3782(4) 0.3188(4) 0.3867(2) 0.0351(12) Uani 1 1 d . . . . .
H34 H 0.331431 0.354779 0.356583 0.042 Uiso 1 1 calc R . . . .
C10 C 0.7326(4) 0.6329(4) 0.3139(2) 0.0331(12) Uani 1 1 d . . . . .
H10 H 0.743756 0.708461 0.303014 0.040 Uiso 1 1 calc R . . . .
C29 C 0.6990(4) 0.0926(4) 0.6363(2) 0.0338(12) Uani 1 1 d . . . . .
H29 H 0.627699 0.092806 0.640164 0.041 Uiso 1 1 calc R . . . .
C15 C 0.9612(4) 0.3907(4) 0.6586(2) 0.0344(12) Uani 1 1 d . . . . .
H15 H 1.027749 0.382880 0.677424 0.041 Uiso 1 1 calc R . . . .
C26 C 0.9111(4) 0.0902(4) 0.6234(2) 0.0362(12) Uani 1 1 d . . . . .
H26 H 0.982382 0.087116 0.619584 0.043 Uiso 1 1 calc R . . . .
C14 C 0.9459(4) 0.4363(4) 0.5933(2) 0.0333(12) Uani 1 1 d . . . . .
H14 H 1.001920 0.462058 0.569268 0.040 Uiso 1 1 calc R . . . .
C35 C 0.4579(4) 0.3799(4) 0.4188(2) 0.0354(12) Uani 1 1 d . . . . .
H35 H 0.463880 0.456984 0.410263 0.042 Uiso 1 1 calc R . . . .
C2 C 0.6682(3) -0.1194(4) 0.3944(2) 0.0307(4) Uani 1 1 d . . . . .
H2 H 0.676133 -0.193080 0.410470 0.037 Uiso 1 1 calc R . . . .
C27 C 0.8676(4) 0.0512(4) 0.6818(3) 0.0441(14) Uani 1 1 d . . . . .
H27 H 0.910054 0.022923 0.717328 0.053 Uiso 1 1 calc R . . . .
C22 C 1.1059(4) 0.2508(4) 0.4029(2) 0.0307(4) Uani 1 1 d . . . . .
H22 H 1.162014 0.235504 0.432597 0.037 Uiso 1 1 calc R . . . .
C28 C 0.7614(4) 0.0530(4) 0.6894(2) 0.0390(13) Uani 1 1 d . . . . .
H28 H 0.733021 0.027717 0.729747 0.047 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
Co1 N2 1.945(4) . ?
Co1 N1 2.185(4) . ?
Co1 N5 2.105(4) . ?
Co1 N6 1.942(4) . ?
Co1 N7 2.281(4) . ?
Co1 N3 2.380(4) . ?
O1 C6 1.241(5) . ?
O2 C24 1.246(5) . ?
N2 C7 1.394(6) . ?
N2 C6 1.349(6) . ?
N1 C5 1.350(5) . ?
N1 C1 1.331(6) . ?
N5 C23 1.344(6) . ?
N5 C19 1.343(6) . ?
N6 C25 1.404(6) . ?
N6 C24 1.340(6) . ?
N7 N8 1.269(5) . ?
N7 C30 1.438(5) . ?
N3 N4 1.266(5) . ?
N3 C12 1.428(5) . ?
N8 C31 1.430(5) . ?
N4 C13 1.437(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.311(6) . ?
C3 C2 1.334(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.320(6) . ?
C21 C22 1.327(6) . ?
C7 C12 1.404(6) . ?
C7 C8 1.416(6) . ?
C31 C32 1.399(6) . ?
C31 C36 1.379(6) . ?
C25 C30 1.401(6) . ?
C25 C26 1.402(6) . ?
C12 C11 1.384(6) . ?
C5 C4 1.392(6) . ?
C5 C6 1.496(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(6) . ?
C23 C24 1.497(7) . ?
C23 C22 1.391(7) . ?
C30 C29 1.395(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(6) . ?
C4 H4 0.9300 . ?
C13 C18 1.390(7) . ?
C13 C14 1.363(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.375(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(6) . ?
C16 C15 1.384(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.391(6) . ?
C18 H18 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.376(7) . ?
C36 H36 0.9300 . ?
C36 C35 1.376(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(6) . ?
C20 H20 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.401(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(6) . ?
C10 H10 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.371(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.388(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.369(7) . ?
C14 H14 0.9300 . ?
C35 H35 0.9300 . ?
C2 H2 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.390(7) . ?
C22 H22 0.9300 . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 80.49(14) . . ?
N2 Co1 N5 93.61(15) . . ?
N2 Co1 N7 105.85(14) . . ?
N2 Co1 N3 76.09(14) . . ?
N1 Co1 N7 78.59(14) . . ?
N1 Co1 N3 153.06(13) . . ?
N5 Co1 N1 107.82(14) . . ?
N5 Co1 N7 160.37(14) . . ?
N5 Co1 N3 86.93(14) . . ?
N6 Co1 N2 175.15(16) . . ?
N6 Co1 N1 101.06(15) . . ?
N6 Co1 N5 81.54(15) . . ?
N6 Co1 N7 78.99(14) . . ?
N6 Co1 N3 103.39(14) . . ?
N7 Co1 N3 95.09(14) . . ?
C7 N2 Co1 118.8(3) . . ?
C6 N2 Co1 118.6(3) . . ?
C6 N2 C7 122.5(4) . . ?
C5 N1 Co1 108.0(3) . . ?
C1 N1 Co1 133.6(3) . . ?
C1 N1 C5 117.4(4) . . ?
C23 N5 Co1 109.9(3) . . ?
C19 N5 Co1 132.7(3) . . ?
C19 N5 C23 117.3(4) . . ?
C25 N6 Co1 119.4(3) . . ?
C24 N6 Co1 117.8(3) . . ?
C24 N6 C25 122.8(4) . . ?
N8 N7 Co1 133.4(3) . . ?
N8 N7 C30 113.3(4) . . ?
C30 N7 Co1 107.0(3) . . ?
N4 N3 Co1 128.1(3) . . ?
N4 N3 C12 116.3(4) . . ?
C12 N3 Co1 104.2(3) . . ?
N7 N8 C31 114.6(4) . . ?
N3 N4 C13 112.7(4) . . ?
C4 C3 H3 121.5 . . ?
C4 C3 C2 117.0(5) . . ?
C2 C3 H3 121.5 . . ?
C20 C21 H21 121.4 . . ?
C20 C21 C22 117.3(5) . . ?
C22 C21 H21 121.4 . . ?
N2 C7 C12 118.6(4) . . ?
N2 C7 C8 124.4(4) . . ?
C12 C7 C8 116.9(4) . . ?
C32 C31 N8 116.0(4) . . ?
C36 C31 N8 123.3(4) . . ?
C36 C31 C32 120.6(4) . . ?
C30 C25 N6 117.2(4) . . ?
C30 C25 C26 117.1(4) . . ?
C26 C25 N6 125.7(4) . . ?
C7 C12 N3 115.1(4) . . ?
C11 C12 N3 122.7(4) . . ?
C11 C12 C7 122.1(4) . . ?
N1 C5 C4 120.4(4) . . ?
N1 C5 C6 118.2(4) . . ?
C4 C5 C6 121.4(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.8 . . ?
N5 C23 C24 117.5(4) . . ?
N5 C23 C22 120.3(4) . . ?
C22 C23 C24 122.3(4) . . ?
C25 C30 N7 117.0(4) . . ?
C29 C30 N7 121.2(4) . . ?
C29 C30 C25 121.5(4) . . ?
N5 C19 H19 119.5 . . ?
N5 C19 C20 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C3 C4 C5 122.5(4) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C18 C13 N4 121.1(4) . . ?
C14 C13 N4 118.1(4) . . ?
C14 C13 C18 120.7(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11 119.8 . . ?
O1 C6 N2 127.9(4) . . ?
O1 C6 C5 118.5(4) . . ?
N2 C6 C5 113.5(4) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 118.9(5) . . ?
C33 C32 H32 120.5 . . ?
C13 C18 H18 120.2 . . ?
C17 C18 C13 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.7 . . ?
C31 C36 H36 120.3 . . ?
C35 C36 C31 119.4(4) . . ?
C35 C36 H36 120.3 . . ?
O2 C24 N6 129.8(5) . . ?
O2 C24 C23 117.0(5) . . ?
N6 C24 C23 113.2(4) . . ?
N1 C1 H1 119.6 . . ?
N1 C1 C2 120.8(4) . . ?
C2 C1 H1 119.6 . . ?
C21 C20 C19 122.1(5) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.4(4) . . ?
C10 C9 H9 119.3 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
C11 C10 C9 118.8(5) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.1(5) . . ?
C28 C29 H29 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.1(4) . . ?
C14 C15 H15 120.0 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(5) . . ?
C27 C26 H26 119.6 . . ?
C13 C14 C15 119.8(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C36 C35 C34 120.9(5) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C3 C2 C1 121.9(5) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.5(5) . . ?
C28 C27 H27 119.3 . . ?
C21 C22 C23 122.0(4) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C29 C28 C27 119.0(5) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?

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

data_7maya_complex_1
_database_code_depnum_ccdc_archive 'CCDC 1540198'
_audit_update_record             
;
2017-07-09 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_audit_creation_date             2017-07-05
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 Fe N8 O2, C H2 Cl2'
_chemical_formula_sum            'C37 H28 Cl2 Fe N8 O2'
_chemical_formula_weight         743.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.7434(15)
_cell_length_b                   12.0390(9)
_cell_length_c                   25.9875(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6489.9(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.6
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0678 before and 0.0430 after correction.
The Ratio of minimum to maximum transmission is 0.2956.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32404
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.567
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3685
_reflns_number_total             5724
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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         0.516
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.014
_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)+(0.0654P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1396
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C10(H10), C19(H19), C4(H4), C1(H1), C27(H27), C18(H18), C28(H28),
 C29(H29), C14(H14), C20(H20), C21(H21), C33(H33), C3(H3), C36(H36), C15(H15),
 C35(H35), C11(H11), C9(H9), C8(H8), C16(H16), C32(H32), C26(H26), C17(H17),
 C34(H34), C2(H2)
;
_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
Fe Fe 0.45672(3) 0.23291(5) 0.10101(2) 0.01971(17) Uani 1 1 d . . . . .
Cl1 Cl 0.70591(6) -0.00012(10) 0.21418(4) 0.0413(3) Uani 1 1 d . . . . .
Cl2 Cl 0.75832(6) 0.21185(10) 0.17817(5) 0.0436(3) Uani 1 1 d . . . . .
O1 O 0.29143(13) 0.2142(2) 0.18267(11) 0.0294(7) Uani 1 1 d . . . . .
N6 N 0.50613(15) 0.3024(3) 0.04676(12) 0.0198(8) Uani 1 1 d . . . . .
O2 O 0.50702(14) 0.3439(2) -0.04104(10) 0.0303(7) Uani 1 1 d . . . . .
N7 N 0.53100(15) 0.2747(3) 0.14275(12) 0.0203(8) Uani 1 1 d . . . . .
N1 N 0.40733(15) 0.3724(3) 0.11410(12) 0.0207(8) Uani 1 1 d . . . . .
N3 N 0.48928(16) 0.0808(3) 0.10384(12) 0.0217(8) Uani 1 1 d . . . . .
N2 N 0.39296(15) 0.1761(3) 0.14859(12) 0.0217(8) Uani 1 1 d . . . . .
N5 N 0.39985(16) 0.1984(3) 0.04114(12) 0.0212(8) Uani 1 1 d . . . . .
N4 N 0.54080(18) 0.0320(3) 0.09028(15) 0.0355(10) Uani 1 1 d . . . . .
N8 N 0.55437(16) 0.2361(3) 0.18445(13) 0.0231(8) Uani 1 1 d . . . . .
C6 C 0.34142(19) 0.2399(3) 0.16004(15) 0.0232(10) Uani 1 1 d . . . . .
C12 C 0.44878(19) 0.0099(3) 0.13494(15) 0.0203(9) Uani 1 1 d . . . . .
C30 C 0.57596(19) 0.3429(3) 0.11465(15) 0.0216(9) Uani 1 1 d . . . . .
C25 C 0.56115(18) 0.3586(3) 0.06218(16) 0.0214(9) Uani 1 1 d . . . . .
C22 C 0.3889(2) 0.2228(3) -0.05012(16) 0.0273(10) Uani 1 1 d . . . . .
H22 H 0.405085 0.251854 -0.080659 0.033 Uiso 1 1 calc R . . . .
C10 C 0.4202(2) -0.1628(3) 0.17357(16) 0.0289(11) Uani 1 1 d . . . . .
H10 H 0.427396 -0.238314 0.178481 0.035 Uiso 1 1 calc R . . . .
C19 C 0.34408(19) 0.1411(3) 0.04024(16) 0.0256(10) Uani 1 1 d . . . . .
H19 H 0.328456 0.112052 0.070976 0.031 Uiso 1 1 calc R . . . .
C4 C 0.3097(2) 0.4404(4) 0.15099(16) 0.0277(10) Uani 1 1 d . . . . .
H4 H 0.271622 0.426195 0.168722 0.033 Uiso 1 1 calc R . . . .
C1 C 0.4211(2) 0.4755(3) 0.09867(15) 0.0234(10) Uani 1 1 d . . . . .
H1 H 0.459269 0.488286 0.080812 0.028 Uiso 1 1 calc R . . . .
C7 C 0.39684(19) 0.0631(3) 0.15905(15) 0.0225(9) Uani 1 1 d . . . . .
C27 C 0.6536(2) 0.4772(3) 0.05606(17) 0.0250(10) Uani 1 1 d . . . . .
H27 H 0.679734 0.523850 0.036596 0.030 Uiso 1 1 calc R . . . .
C24 C 0.4836(2) 0.3020(3) -0.00170(16) 0.0227(9) Uani 1 1 d . . . . .
C18 C 0.6455(2) 0.1137(3) 0.07816(17) 0.0291(10) Uani 1 1 d . . . . .
H18 H 0.653170 0.101454 0.112958 0.035 Uiso 1 1 calc R . . . .
C28 C 0.66877(19) 0.4594(3) 0.10718(17) 0.0257(10) Uani 1 1 d . . . . .
H28 H 0.705262 0.492092 0.121409 0.031 Uiso 1 1 calc R . . . .
C29 C 0.62955(19) 0.3928(3) 0.13709(16) 0.0250(10) Uani 1 1 d . . . . .
H29 H 0.638831 0.381422 0.171709 0.030 Uiso 1 1 calc R . . . .
C14 C 0.5755(2) 0.1022(3) 0.00527(18) 0.0300(11) Uani 1 1 d . . . . .
H14 H 0.535839 0.084016 -0.009046 0.036 Uiso 1 1 calc R . . . .
C1S C 0.7059(2) 0.1461(4) 0.22241(17) 0.0349(11) Uani 1 1 d . . . . .
H1SA H 0.662482 0.174268 0.217625 0.042 Uiso 1 1 calc R . . . .
H1SB H 0.719291 0.163909 0.257214 0.042 Uiso 1 1 calc R . . . .
C20 C 0.3093(2) 0.1235(3) -0.00388(17) 0.0274(10) Uani 1 1 d . . . . .
H20 H 0.270533 0.084803 -0.002571 0.033 Uiso 1 1 calc R . . . .
C21 C 0.3320(2) 0.1633(3) -0.05018(17) 0.0292(11) Uani 1 1 d . . . . .
H21 H 0.309640 0.150360 -0.080609 0.035 Uiso 1 1 calc R . . . .
C33 C 0.4858(2) 0.0663(4) 0.28857(16) 0.0296(10) Uani 1 1 d . . . . .
H33 H 0.494199 -0.000158 0.305540 0.036 Uiso 1 1 calc R . . . .
C23 C 0.42167(19) 0.2390(3) -0.00437(15) 0.0223(9) Uani 1 1 d . . . . .
C3 C 0.3235(2) 0.5470(4) 0.13427(16) 0.0294(11) Uani 1 1 d . . . . .
H3 H 0.295193 0.605419 0.140325 0.035 Uiso 1 1 calc R . . . .
C36 C 0.45976(19) 0.2639(3) 0.23841(15) 0.0238(9) Uani 1 1 d . . . . .
H36 H 0.450886 0.330081 0.221336 0.029 Uiso 1 1 calc R . . . .
C15 C 0.6242(2) 0.1435(3) -0.02542(17) 0.0326(11) Uani 1 1 d . . . . .
H15 H 0.617367 0.152694 -0.060527 0.039 Uiso 1 1 calc R . . . .
C31 C 0.51041(19) 0.1967(3) 0.22191(15) 0.0225(9) Uani 1 1 d . . . . .
C35 C 0.4228(2) 0.2325(3) 0.28001(16) 0.0281(10) Uani 1 1 d . . . . .
H35 H 0.389356 0.277683 0.291351 0.034 Uiso 1 1 calc R . . . .
C11 C 0.4607(2) -0.1031(3) 0.14224(16) 0.0253(10) Uani 1 1 d . . . . .
H11 H 0.495440 -0.137312 0.126137 0.030 Uiso 1 1 calc R . . . .
C9 C 0.3692(2) -0.1118(4) 0.19778(16) 0.0308(11) Uani 1 1 d . . . . .
H9 H 0.342431 -0.153507 0.218987 0.037 Uiso 1 1 calc R . . . .
C8 C 0.3569(2) 0.0005(3) 0.19121(16) 0.0267(10) Uani 1 1 d . . . . .
H8 H 0.322393 0.033801 0.208045 0.032 Uiso 1 1 calc R . . . .
C13 C 0.5860(2) 0.0880(3) 0.05759(17) 0.0279(10) Uani 1 1 d . . . . .
C5 C 0.35214(19) 0.3564(3) 0.14134(15) 0.0224(9) Uani 1 1 d . . . . .
C16 C 0.6830(2) 0.1711(3) -0.00415(17) 0.0295(11) Uani 1 1 d . . . . .
H16 H 0.715714 0.199362 -0.024847 0.035 Uiso 1 1 calc R . . . .
C32 C 0.5232(2) 0.0976(3) 0.24738(16) 0.0271(10) Uani 1 1 d . . . . .
H32 H 0.556984 0.052500 0.236553 0.033 Uiso 1 1 calc R . . . .
C26 C 0.60116(19) 0.4282(3) 0.03308(15) 0.0238(10) Uani 1 1 d . . . . .
H26 H 0.592310 0.441061 -0.001494 0.029 Uiso 1 1 calc R . . . .
C17 C 0.6932(2) 0.1568(3) 0.04795(17) 0.0299(11) Uani 1 1 d . . . . .
H17 H 0.732507 0.176563 0.062464 0.036 Uiso 1 1 calc R . . . .
C34 C 0.4358(2) 0.1335(4) 0.30476(16) 0.0320(11) Uani 1 1 d . . . . .
H34 H 0.410679 0.111877 0.332630 0.038 Uiso 1 1 calc R . . . .
C2 C 0.3804(2) 0.5636(3) 0.10847(15) 0.0255(10) Uani 1 1 d . . . . .
H2 H 0.391577 0.634601 0.097539 0.031 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
Fe N6 1.933(3) . ?
Fe N7 1.950(3) . ?
Fe N1 1.996(3) . ?
Fe N3 1.953(3) . ?
Fe N2 1.935(3) . ?
Fe N5 1.996(3) . ?
Cl1 C1S 1.774(4) . ?
Cl2 C1S 1.769(5) . ?
O1 C6 1.232(4) . ?
N6 C25 1.386(5) . ?
N6 C24 1.343(5) . ?
O2 C24 1.240(5) . ?
N7 N8 1.275(4) . ?
N7 C30 1.441(5) . ?
N1 C1 1.336(5) . ?
N1 C5 1.360(5) . ?
N3 N4 1.269(4) . ?
N3 C12 1.445(5) . ?
N2 C6 1.349(5) . ?
N2 C7 1.390(5) . ?
N5 C19 1.348(5) . ?
N5 C23 1.357(5) . ?
N4 C13 1.434(5) . ?
N8 C31 1.415(5) . ?
C6 C5 1.501(5) . ?
C12 C7 1.401(5) . ?
C12 C11 1.395(5) . ?
C30 C25 1.410(6) . ?
C30 C29 1.392(5) . ?
C25 C26 1.401(5) . ?
C22 C21 1.381(6) . ?
C22 C23 1.383(5) . ?
C10 C11 1.373(6) . ?
C10 C9 1.376(6) . ?
C19 C20 1.371(5) . ?
C4 C3 1.385(6) . ?
C4 C5 1.365(5) . ?
C1 C2 1.380(5) . ?
C7 C8 1.397(5) . ?
C27 C28 1.382(6) . ?
C27 C26 1.374(6) . ?
C24 C23 1.493(5) . ?
C18 C13 1.379(6) . ?
C18 C17 1.366(6) . ?
C28 C29 1.382(6) . ?
C14 C15 1.379(6) . ?
C14 C13 1.387(6) . ?
C20 C21 1.378(6) . ?
C33 C32 1.374(6) . ?
C33 C34 1.381(6) . ?
C3 C2 1.372(5) . ?
C36 C31 1.394(5) . ?
C36 C35 1.378(6) . ?
C15 C16 1.380(6) . ?
C31 C32 1.390(5) . ?
C35 C34 1.381(6) . ?
C9 C8 1.386(6) . ?
C16 C17 1.381(6) . ?

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
N6 Fe N7 82.83(14) . . ?
N6 Fe N1 91.87(13) . . ?
N6 Fe N3 104.47(13) . . ?
N6 Fe N2 168.82(13) . . ?
N6 Fe N5 80.50(13) . . ?
N7 Fe N1 95.39(13) . . ?
N7 Fe N3 87.00(13) . . ?
N7 Fe N5 162.56(13) . . ?
N1 Fe N5 90.25(13) . . ?
N3 Fe N1 163.66(14) . . ?
N3 Fe N5 92.22(13) . . ?
N2 Fe N7 106.00(14) . . ?
N2 Fe N1 80.64(13) . . ?
N2 Fe N3 83.16(14) . . ?
N2 Fe N5 91.18(13) . . ?
C25 N6 Fe 115.9(3) . . ?
C24 N6 Fe 119.8(3) . . ?
C24 N6 C25 124.0(3) . . ?
N8 N7 Fe 132.8(3) . . ?
N8 N7 C30 113.1(3) . . ?
C30 N7 Fe 112.1(3) . . ?
C1 N1 Fe 128.4(3) . . ?
C1 N1 C5 117.9(3) . . ?
C5 N1 Fe 113.7(3) . . ?
N4 N3 Fe 135.6(3) . . ?
N4 N3 C12 111.8(3) . . ?
C12 N3 Fe 112.0(2) . . ?
C6 N2 Fe 118.8(3) . . ?
C6 N2 C7 124.0(3) . . ?
C7 N2 Fe 115.5(3) . . ?
C19 N5 Fe 128.9(3) . . ?
C19 N5 C23 117.1(3) . . ?
C23 N5 Fe 114.0(3) . . ?
N3 N4 C13 119.9(3) . . ?
N7 N8 C31 117.5(3) . . ?
O1 C6 N2 129.0(4) . . ?
O1 C6 C5 120.9(4) . . ?
N2 C6 C5 110.1(3) . . ?
C7 C12 N3 115.3(3) . . ?
C11 C12 N3 123.3(4) . . ?
C11 C12 C7 121.4(4) . . ?
C25 C30 N7 115.2(3) . . ?
C29 C30 N7 123.4(4) . . ?
C29 C30 C25 121.4(4) . . ?
N6 C25 C30 113.2(3) . . ?
N6 C25 C26 128.6(4) . . ?
C26 C25 C30 118.2(4) . . ?
C21 C22 C23 119.6(4) . . ?
C11 C10 C9 120.5(4) . . ?
N5 C19 C20 123.0(4) . . ?
C5 C4 C3 119.7(4) . . ?
N1 C1 C2 121.9(4) . . ?
N2 C7 C12 113.9(3) . . ?
N2 C7 C8 127.6(4) . . ?
C8 C7 C12 118.5(4) . . ?
C26 C27 C28 122.1(4) . . ?
N6 C24 C23 110.2(3) . . ?
O2 C24 N6 129.4(4) . . ?
O2 C24 C23 120.4(4) . . ?
C17 C18 C13 120.7(4) . . ?
C29 C28 C27 119.8(4) . . ?
C28 C29 C30 119.0(4) . . ?
C15 C14 C13 119.8(4) . . ?
Cl2 C1S Cl1 111.4(2) . . ?
C19 C20 C21 119.8(4) . . ?
C20 C21 C22 118.1(4) . . ?
C32 C33 C34 120.0(4) . . ?
N5 C23 C22 122.3(4) . . ?
N5 C23 C24 115.4(3) . . ?
C22 C23 C24 122.3(4) . . ?
C2 C3 C4 117.8(4) . . ?
C35 C36 C31 120.1(4) . . ?
C14 C15 C16 120.2(4) . . ?
C36 C31 N8 120.2(4) . . ?
C32 C31 N8 119.5(4) . . ?
C32 C31 C36 119.7(4) . . ?
C36 C35 C34 119.6(4) . . ?
C10 C11 C12 118.9(4) . . ?
C10 C9 C8 121.4(4) . . ?
C9 C8 C7 119.4(4) . . ?
C18 C13 N4 117.4(4) . . ?
C18 C13 C14 119.5(4) . . ?
C14 C13 N4 122.4(4) . . ?
N1 C5 C6 115.2(3) . . ?
N1 C5 C4 122.3(4) . . ?
C4 C5 C6 122.5(4) . . ?
C15 C16 C17 119.8(4) . . ?
C33 C32 C31 119.9(4) . . ?
C27 C26 C25 119.4(4) . . ?
C18 C17 C16 120.0(4) . . ?
C35 C34 C33 120.7(4) . . ?
C3 C2 C1 120.3(4) . . ?

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

data_25janb_complex_6
_database_code_depnum_ccdc_archive 'CCDC 1540197'
_audit_update_record             
;
2017-07-09 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_audit_creation_date             2017-07-05
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 Co N8 O2, Cl O4'
_chemical_formula_sum            'C36 H26 Cl Co N8 O6'
_chemical_formula_weight         761.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.648(5)
_cell_length_b                   12.329(5)
_cell_length_c                   21.462(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.918(7)
_cell_angle_gamma                90
_cell_volume                     3315(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4288
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      1.9
_cell_measurement_theta_min      28.4
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0678 before and 0.0430 after correction.
The Ratio of minimum to maximum transmission is 0.2956.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16289
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.021
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_min         1.910
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4288
_reflns_number_total             5814
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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         0.765
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5814
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²+3.8236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1954
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 N7, N8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N7, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Co, N7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C4(H4), C18(H18), C8(H8), C26(H26), C3(H3), C10(H10), C22(H22),
 C2(H2), C16(H16), C15(H15), C11(H11), C1(H1), C14(H14), C20(H20), C27(H27),
 C9(H9), C35(H35), C32(H32), C36(H36), C21(H21), C29(H29), C17(H17), C34(H34),
 C28(H28), C33(H33)
;
_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
Co Co 0.16827(4) 0.25793(5) 0.42471(3) 0.0486(2) Uani 1 1 d . U . . .
Cl Cl -0.06899(11) 0.37099(12) 0.16442(7) 0.0751(4) Uani 1 1 d . . . . .
N1 N 0.2485(3) 0.1240(3) 0.44031(17) 0.0514(9) Uani 1 1 d . . . . .
N7 N 0.1219(3) 0.2011(3) 0.33818(19) 0.0593(9) Uani 1 1 d . U . . .
N5 N 0.1859(3) 0.2950(3) 0.51475(18) 0.0536(9) Uani 1 1 d . . . . .
O1 O 0.4844(3) 0.2718(3) 0.4318(2) 0.0896(13) Uani 1 1 d . . . . .
N6 N 0.0403(3) 0.1937(3) 0.44338(19) 0.0537(10) Uani 1 1 d . . . . .
N3 N 0.1194(3) 0.4078(4) 0.40485(17) 0.0585(10) Uani 1 1 d . . . . .
O2 O -0.0507(3) 0.1509(4) 0.5271(2) 0.0911(13) Uani 1 1 d . . . . .
C5 C 0.3537(4) 0.1352(4) 0.4357(2) 0.0573(12) Uani 1 1 d . . . . .
C30 C 0.0158(4) 0.1436(4) 0.3373(3) 0.0637(12) Uani 1 1 d . U . . .
N2 N 0.3046(3) 0.3152(3) 0.41631(18) 0.0559(10) Uani 1 1 d . . . . .
C25 C -0.0224(4) 0.1403(4) 0.3953(3) 0.0566(12) Uani 1 1 d . . . . .
O6 O -0.1523(4) 0.3305(5) 0.1966(2) 0.1118(16) Uani 1 1 d . . . . .
C19 C 0.2641(4) 0.3520(5) 0.5489(2) 0.0679(14) Uani 1 1 d . . . . .
H19 H 0.319973 0.378744 0.529311 0.082 Uiso 1 1 calc R . . . .
C6 C 0.3903(4) 0.2490(4) 0.4279(3) 0.0609(13) Uani 1 1 d . . . . .
C4 C 0.4197(4) 0.0477(5) 0.4372(3) 0.0717(15) Uani 1 1 d . . . . .
H4 H 0.491345 0.056830 0.432847 0.086 Uiso 1 1 calc R . . . .
C18 C -0.1156(5) 0.3979(5) 0.4527(3) 0.0745(15) Uani 1 1 d . . . . .
H18 H -0.081643 0.421014 0.491655 0.089 Uiso 1 1 calc R . . . .
N8 N 0.1615(4) 0.1831(4) 0.2913(2) 0.0839(14) Uani 1 1 d . U . . .
C8 C 0.4032(5) 0.4867(5) 0.4057(3) 0.0762(16) Uani 1 1 d . . . . .
H8 H 0.470075 0.454171 0.413630 0.091 Uiso 1 1 calc R . . . .
O5 O -0.1071(4) 0.3841(6) 0.1014(2) 0.157(3) Uani 1 1 d . . . . .
C23 C 0.1064(4) 0.2567(4) 0.5446(2) 0.0645(14) Uani 1 1 d . . . . .
C24 C 0.0222(4) 0.1929(5) 0.5038(3) 0.0647(14) Uani 1 1 d . . . . .
N4 N 0.0364(4) 0.4561(4) 0.4033(3) 0.0829(14) Uani 1 1 d . . . . .
C26 C -0.1172(4) 0.0853(5) 0.3997(3) 0.0799(17) Uani 1 1 d . . . . .
H26 H -0.143569 0.080010 0.437974 0.096 Uiso 1 1 calc R . . . .
C31 C 0.2579(5) 0.2378(5) 0.2830(3) 0.0711(15) Uani 1 1 d . . . . .
C3 C 0.3798(4) -0.0538(5) 0.4451(3) 0.0763(16) Uani 1 1 d . . . . .
H3 H 0.423763 -0.114425 0.445989 0.092 Uiso 1 1 calc R . . . .
C7 C 0.3100(4) 0.4253(4) 0.4069(2) 0.0570(12) Uani 1 1 d . . . . .
C10 C 0.2953(6) 0.6455(5) 0.3813(3) 0.0829(17) Uani 1 1 d . . . . .
H10 H 0.291172 0.718768 0.371034 0.099 Uiso 1 1 calc R . . . .
O3 O 0.0147(7) 0.3020(8) 0.1718(5) 0.222(4) Uani 1 1 d . . . . .
C22 C 0.1038(5) 0.2748(6) 0.6079(3) 0.0835(19) Uani 1 1 d . . . . .
H22 H 0.048405 0.247220 0.627450 0.100 Uiso 1 1 calc R . . . .
C2 C 0.2735(4) -0.0649(4) 0.4518(3) 0.0699(14) Uani 1 1 d . . . . .
H2 H 0.245114 -0.132796 0.458417 0.084 Uiso 1 1 calc R . . . .
C16 C -0.2706(5) 0.3291(5) 0.3885(3) 0.0803(17) Uani 1 1 d . . . . .
H16 H -0.340933 0.305058 0.384493 0.096 Uiso 1 1 calc R . . . .
C15 C -0.2180(4) 0.3335(5) 0.3370(3) 0.0765(16) Uani 1 1 d . . . . .
H15 H -0.252618 0.311867 0.297906 0.092 Uiso 1 1 calc R . . . .
C13 C -0.0634(4) 0.4007(4) 0.4006(3) 0.0616(13) Uani 1 1 d . . . . .
O4 O -0.0325(6) 0.4656(5) 0.1903(3) 0.168(3) Uani 1 1 d . . . . .
C12 C 0.2115(4) 0.4784(4) 0.3991(2) 0.0579(12) Uani 1 1 d . . . . .
C11 C 0.2033(5) 0.5864(5) 0.3854(3) 0.0736(15) Uani 1 1 d . . . . .
H11 H 0.136887 0.620016 0.378923 0.088 Uiso 1 1 calc R . . . .
C1 C 0.2107(4) 0.0254(4) 0.4486(2) 0.0612(13) Uani 1 1 d . . . . .
H1 H 0.138745 0.017519 0.452255 0.073 Uiso 1 1 calc R . . . .
C14 C -0.1139(4) 0.3697(4) 0.3427(3) 0.0688(14) Uani 1 1 d . . . . .
H14 H -0.078387 0.373118 0.307555 0.083 Uiso 1 1 calc R . . . .
C20 C 0.2637(5) 0.3716(5) 0.6111(3) 0.0800(17) Uani 1 1 d . . . . .
H20 H 0.319022 0.411530 0.633136 0.096 Uiso 1 1 calc R . . . .
C27 C -0.1713(5) 0.0389(6) 0.3460(4) 0.103(2) Uani 1 1 d . . . . .
H27 H -0.235250 0.003011 0.348515 0.124 Uiso 1 1 calc R . . . .
C9 C 0.3942(5) 0.5939(5) 0.3927(3) 0.0850(18) Uani 1 1 d . . . . .
H9 H 0.455876 0.634440 0.391314 0.102 Uiso 1 1 calc R . . . .
C35 C 0.4358(6) 0.2181(6) 0.2638(3) 0.094(2) Uani 1 1 d . . . . .
H35 H 0.496869 0.176006 0.264076 0.112 Uiso 1 1 calc R . . . .
C32 C 0.2550(5) 0.3433(5) 0.2648(3) 0.0778(16) Uani 1 1 d . . . . .
H32 H 0.194512 0.385826 0.265775 0.093 Uiso 1 1 calc R . . . .
C36 C 0.3469(5) 0.1746(5) 0.2817(3) 0.0825(17) Uani 1 1 d . . . . .
H36 H 0.345888 0.101918 0.293254 0.099 Uiso 1 1 calc R . . . .
C21 C 0.1843(6) 0.3342(6) 0.6416(3) 0.094(2) Uani 1 1 d . . . . .
H21 H 0.184114 0.348206 0.684149 0.113 Uiso 1 1 calc R . . . .
C29 C -0.0391(5) 0.0975(5) 0.2840(3) 0.0835(17) Uani 1 1 d . . . . .
H29 H -0.013198 0.102171 0.245567 0.100 Uiso 1 1 calc R . . . .
C17 C -0.2190(5) 0.3603(5) 0.4462(3) 0.0791(17) Uani 1 1 d . . . . .
H17 H -0.254321 0.356010 0.481338 0.095 Uiso 1 1 calc R . . . .
C34 C 0.4361(6) 0.3231(6) 0.2453(4) 0.106(2) Uani 1 1 d . . . . .
H34 H 0.497309 0.353350 0.233013 0.128 Uiso 1 1 calc R . . . .
C28 C -0.1335(6) 0.0442(6) 0.2890(4) 0.103(2) Uani 1 1 d . . . . .
H28 H -0.171682 0.011772 0.253727 0.123 Uiso 1 1 calc R . . . .
C33 C 0.3458(6) 0.3845(5) 0.2448(3) 0.096(2) Uani 1 1 d . . . . .
H33 H 0.345816 0.455788 0.230675 0.115 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
Co N1 1.943(4) . ?
Co N7 1.996(4) . ?
Co N5 1.968(4) . ?
Co N6 1.894(4) . ?
Co N3 1.977(4) . ?
Co N2 1.895(4) . ?
Cl O6 1.427(4) . ?
Cl O5 1.382(5) . ?
Cl O3 1.350(6) . ?
Cl O4 1.346(6) . ?
N1 C5 1.355(6) . ?
N1 C1 1.327(6) . ?
N7 C30 1.515(7) . ?
N7 N8 1.205(6) . ?
N5 C19 1.346(6) . ?
N5 C23 1.349(6) . ?
O1 C6 1.214(6) . ?
N6 C25 1.380(6) . ?
N6 C24 1.348(6) . ?
N3 N4 1.203(6) . ?
N3 C12 1.472(6) . ?
O2 C24 1.223(6) . ?
C5 C6 1.494(7) . ?
C5 C4 1.362(7) . ?
C30 C25 1.396(7) . ?
C30 C29 1.377(8) . ?
N2 C6 1.352(6) . ?
N2 C7 1.376(6) . ?
C25 C26 1.392(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.357(8) . ?
C4 H4 0.9300 . ?
C4 C3 1.369(8) . ?
C18 H18 0.9300 . ?
C18 C13 1.376(7) . ?
C18 C17 1.376(8) . ?
N8 C31 1.426(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.405(7) . ?
C8 C9 1.352(8) . ?
C23 C24 1.504(8) . ?
C23 C22 1.382(8) . ?
N4 C13 1.429(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(10) . ?
C31 C32 1.357(8) . ?
C31 C36 1.372(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.378(7) . ?
C7 C12 1.397(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(8) . ?
C10 C9 1.395(9) . ?
C22 H22 0.9300 . ?
C22 C21 1.375(9) . ?
C2 H2 0.9300 . ?
C2 C1 1.363(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.368(8) . ?
C16 C17 1.373(8) . ?
C15 H15 0.9300 . ?
C15 C14 1.380(7) . ?
C13 C14 1.371(7) . ?
C12 C11 1.365(7) . ?
C11 H11 0.9300 . ?
C1 H1 0.9300 . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.354(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(10) . ?
C9 H9 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.350(8) . ?
C35 C34 1.354(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(8) . ?
C36 H36 0.9300 . ?
C21 H21 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.380(9) . ?
C17 H17 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.369(10) . ?
C28 H28 0.9300 . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co N7 86.64(16) . . ?
N1 Co N5 92.42(16) . . ?
N1 Co N3 166.46(16) . . ?
N5 Co N7 166.90(17) . . ?
N5 Co N3 89.12(16) . . ?
N6 Co N1 92.85(16) . . ?
N6 Co N7 84.26(18) . . ?
N6 Co N5 82.74(17) . . ?
N6 Co N3 100.69(17) . . ?
N6 Co N2 172.54(17) . . ?
N3 Co N7 94.85(16) . . ?
N2 Co N1 82.66(17) . . ?
N2 Co N7 101.35(17) . . ?
N2 Co N5 91.48(16) . . ?
N2 Co N3 83.86(18) . . ?
O5 Cl O6 109.5(3) . . ?
O3 Cl O6 110.0(5) . . ?
O3 Cl O5 110.5(5) . . ?
O4 Cl O6 109.7(4) . . ?
O4 Cl O5 110.9(5) . . ?
O4 Cl O3 106.1(6) . . ?
C5 N1 Co 113.3(3) . . ?
C1 N1 Co 127.8(3) . . ?
C1 N1 C5 118.6(4) . . ?
C30 N7 Co 108.8(3) . . ?
N8 N7 Co 137.7(4) . . ?
N8 N7 C30 111.9(4) . . ?
C19 N5 Co 129.1(3) . . ?
C19 N5 C23 117.7(4) . . ?
C23 N5 Co 113.2(3) . . ?
C25 N6 Co 117.5(3) . . ?
C24 N6 Co 118.0(3) . . ?
C24 N6 C25 124.1(4) . . ?
N4 N3 Co 135.6(4) . . ?
N4 N3 C12 113.8(5) . . ?
C12 N3 Co 110.0(3) . . ?
N1 C5 C6 115.3(4) . . ?
N1 C5 C4 121.5(5) . . ?
C4 C5 C6 123.2(4) . . ?
C25 C30 N7 114.7(4) . . ?
C29 C30 N7 123.2(5) . . ?
C29 C30 C25 122.1(5) . . ?
C6 N2 Co 118.3(3) . . ?
C6 N2 C7 124.6(4) . . ?
C7 N2 Co 116.4(3) . . ?
N6 C25 C30 114.7(4) . . ?
N6 C25 C26 126.4(5) . . ?
C26 C25 C30 118.9(5) . . ?
N5 C19 H19 119.1 . . ?
N5 C19 C20 121.7(5) . . ?
C20 C19 H19 119.1 . . ?
O1 C6 C5 121.7(5) . . ?
O1 C6 N2 128.8(5) . . ?
N2 C6 C5 109.5(4) . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.4(5) . . ?
C3 C4 H4 120.3 . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C13 118.8(5) . . ?
N7 N8 C31 118.6(5) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C9 C8 C7 118.9(6) . . ?
N5 C23 C24 114.9(4) . . ?
N5 C23 C22 122.0(6) . . ?
C22 C23 C24 123.1(5) . . ?
N6 C24 C23 110.8(4) . . ?
O2 C24 N6 129.3(6) . . ?
O2 C24 C23 119.9(5) . . ?
N3 N4 C13 121.8(5) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.5(6) . . ?
C27 C26 H26 120.8 . . ?
C32 C31 N8 119.9(6) . . ?
C32 C31 C36 121.9(6) . . ?
C36 C31 N8 116.8(6) . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119.0(5) . . ?
C2 C3 H3 120.5 . . ?
N2 C7 C8 126.4(5) . . ?
N2 C7 C12 114.7(4) . . ?
C12 C7 C8 118.9(5) . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.4(6) . . ?
C9 C10 H10 120.3 . . ?
C23 C22 H22 120.4 . . ?
C21 C22 C23 119.2(6) . . ?
C21 C22 H22 120.4 . . ?
C3 C2 H2 120.5 . . ?
C1 C2 C3 118.9(5) . . ?
C1 C2 H2 120.5 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(6) . . ?
C17 C16 H16 120.2 . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.4(6) . . ?
C14 C15 H15 119.8 . . ?
C18 C13 N4 119.9(5) . . ?
C14 C13 C18 120.9(5) . . ?
C14 C13 N4 118.0(5) . . ?
C7 C12 N3 114.6(4) . . ?
C11 C12 N3 123.9(5) . . ?
C11 C12 C7 121.5(5) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(6) . . ?
C12 C11 H11 120.4 . . ?
N1 C1 C2 122.4(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C15 C14 H14 120.3 . . ?
C13 C14 C15 119.4(5) . . ?
C13 C14 H14 120.3 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(6) . . ?
C21 C20 H20 119.4 . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 122.0(6) . . ?
C28 C27 H27 119.0 . . ?
C8 C9 C10 122.0(6) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0(7) . . ?
C34 C35 H35 120.0 . . ?
C31 C32 H32 121.6 . . ?
C31 C32 C33 116.9(6) . . ?
C33 C32 H32 121.6 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.8(6) . . ?
C35 C36 H36 120.1 . . ?
C22 C21 H21 120.9 . . ?
C20 C21 C22 118.1(6) . . ?
C20 C21 H21 120.9 . . ?
C30 C29 H29 120.8 . . ?
C30 C29 C28 118.3(7) . . ?
C28 C29 H29 120.8 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 120.9(6) . . ?
C16 C17 H17 119.5 . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C33 119.7(6) . . ?
C33 C34 H34 120.2 . . ?
C27 C28 C29 120.1(6) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.6(6) . . ?
C34 C33 H33 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co N1 C5 C6 7.5(5) . . . . ?
Co N1 C5 C4 -171.6(4) . . . . ?
Co N1 C1 C2 172.0(4) . . . . ?
Co N7 C30 C25 -1.9(5) . . . . ?
Co N7 C30 C29 178.3(4) . . . . ?
Co N7 N8 C31 -21.5(9) . . . . ?
Co N5 C19 C20 179.2(4) . . . . ?
Co N5 C23 C24 0.9(5) . . . . ?
Co N5 C23 C22 -179.5(4) . . . . ?
Co N6 C25 C30 -2.0(6) . . . . ?
Co N6 C25 C26 178.0(4) . . . . ?
Co N6 C24 O2 -175.2(5) . . . . ?
Co N6 C24 C23 6.2(5) . . . . ?
Co N3 N4 C13 -17.9(8) . . . . ?
Co N3 C12 C7 1.7(5) . . . . ?
Co N3 C12 C11 179.7(4) . . . . ?
Co N2 C6 O1 -171.4(5) . . . . ?
Co N2 C6 C5 9.0(5) . . . . ?
Co N2 C7 C8 173.2(4) . . . . ?
Co N2 C7 C12 -5.6(5) . . . . ?
N1 Co N6 C25 -85.7(3) . . . . ?
N1 Co N6 C24 87.3(4) . . . . ?
N1 Co N2 C6 -4.3(4) . . . . ?
N1 Co N2 C7 -176.0(4) . . . . ?
N1 C5 C6 O1 169.8(5) . . . . ?
N1 C5 C6 N2 -10.5(6) . . . . ?
N1 C5 C4 C3 -1.6(8) . . . . ?
N7 Co N6 C25 0.7(3) . . . . ?
N7 Co N6 C24 173.7(4) . . . . ?
N7 Co N2 C6 -89.4(4) . . . . ?
N7 Co N2 C7 98.9(3) . . . . ?
N7 C30 C25 N6 2.6(6) . . . . ?
N7 C30 C25 C26 -177.4(4) . . . . ?
N7 C30 C29 C28 178.0(5) . . . . ?
N7 N8 C31 C32 -76.9(7) . . . . ?
N7 N8 C31 C36 115.8(6) . . . . ?
N5 Co N6 C25 -177.7(4) . . . . ?
N5 Co N6 C24 -4.8(4) . . . . ?
N5 Co N2 C6 87.9(4) . . . . ?
N5 Co N2 C7 -83.8(3) . . . . ?
N5 C19 C20 C21 0.2(9) . . . . ?
N5 C23 C24 N6 -4.4(6) . . . . ?
N5 C23 C24 O2 176.8(5) . . . . ?
N5 C23 C22 C21 0.4(9) . . . . ?
N6 C25 C26 C27 178.2(5) . . . . ?
N3 Co N6 C25 94.5(3) . . . . ?
N3 Co N6 C24 -92.5(4) . . . . ?
N3 Co N2 C6 176.9(4) . . . . ?
N3 Co N2 C7 5.2(3) . . . . ?
N3 N4 C13 C18 107.1(7) . . . . ?
N3 N4 C13 C14 -85.1(7) . . . . ?
N3 C12 C11 C10 179.8(5) . . . . ?
C5 N1 C1 C2 -0.7(8) . . . . ?
C5 C4 C3 C2 -0.4(9) . . . . ?
C30 N7 N8 C31 175.5(5) . . . . ?
C30 C25 C26 C27 -1.9(8) . . . . ?
C30 C29 C28 C27 0.7(10) . . . . ?
N2 C7 C12 N3 2.3(6) . . . . ?
N2 C7 C12 C11 -175.8(5) . . . . ?
C25 N6 C24 O2 -2.7(9) . . . . ?
C25 N6 C24 C23 178.7(4) . . . . ?
C25 C30 C29 C28 -1.7(9) . . . . ?
C25 C26 C27 C28 0.9(10) . . . . ?
C19 N5 C23 C24 -179.5(4) . . . . ?
C19 N5 C23 C22 0.1(7) . . . . ?
C19 C20 C21 C22 0.4(10) . . . . ?
C6 C5 C4 C3 179.3(5) . . . . ?
C6 N2 C7 C8 2.1(8) . . . . ?
C6 N2 C7 C12 -176.7(4) . . . . ?
C4 C5 C6 O1 -11.1(8) . . . . ?
C4 C5 C6 N2 168.6(5) . . . . ?
C4 C3 C2 C1 1.8(9) . . . . ?
C18 C13 C14 C15 -1.2(8) . . . . ?
N8 N7 C30 C25 166.0(5) . . . . ?
N8 N7 C30 C29 -13.7(7) . . . . ?
N8 C31 C32 C33 -166.6(6) . . . . ?
N8 C31 C36 C35 169.0(6) . . . . ?
C8 C7 C12 N3 -176.6(4) . . . . ?
C8 C7 C12 C11 5.3(7) . . . . ?
C23 N5 C19 C20 -0.4(8) . . . . ?
C23 C22 C21 C20 -0.7(10) . . . . ?
C24 N6 C25 C30 -174.5(4) . . . . ?
C24 N6 C25 C26 5.5(8) . . . . ?
C24 C23 C22 C21 -180.0(5) . . . . ?
N4 N3 C12 C7 174.1(5) . . . . ?
N4 N3 C12 C11 -7.8(7) . . . . ?
N4 C13 C14 C15 -168.8(5) . . . . ?
C26 C27 C28 C29 -0.3(11) . . . . ?
C31 C32 C33 C34 -2.2(10) . . . . ?
C3 C2 C1 N1 -1.2(9) . . . . ?
C7 N2 C6 O1 -0.4(9) . . . . ?
C7 N2 C6 C5 179.9(4) . . . . ?
C7 C8 C9 C10 0.8(9) . . . . ?
C7 C12 C11 C10 -2.3(8) . . . . ?
C22 C23 C24 N6 176.0(5) . . . . ?
C22 C23 C24 O2 -2.8(8) . . . . ?
C16 C15 C14 C13 0.4(9) . . . . ?
C15 C16 C17 C18 1.2(9) . . . . ?
C13 C18 C17 C16 -1.9(9) . . . . ?
C12 N3 N4 C13 172.3(5) . . . . ?
C11 C10 C9 C8 2.2(10) . . . . ?
C1 N1 C5 C6 -178.7(4) . . . . ?
C1 N1 C5 C4 2.2(7) . . . . ?
C9 C8 C7 N2 176.7(5) . . . . ?
C9 C8 C7 C12 -4.5(8) . . . . ?
C9 C10 C11 C12 -1.5(9) . . . . ?
C35 C34 C33 C32 2.3(12) . . . . ?
C32 C31 C36 C35 2.0(10) . . . . ?
C36 C31 C32 C33 0.0(9) . . . . ?
C36 C35 C34 C33 -0.2(12) . . . . ?
C29 C30 C25 N6 -177.7(5) . . . . ?
C29 C30 C25 C26 2.3(8) . . . . ?
C17 C18 C13 N4 169.3(5) . . . . ?
C17 C18 C13 C14 1.9(8) . . . . ?
C17 C16 C15 C14 -0.4(9) . . . . ?
C34 C35 C36 C31 -1.9(11) . . . . ?

_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_19juna_a_complex5
_database_code_depnum_ccdc_archive 'CCDC 1561084'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_audit_creation_date             2017-07-10
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 Fe N8 O2, 0.5(B2 F8)'
_chemical_formula_sum            'C36 H26 B F4 Fe N8 O2'
_chemical_formula_weight         745.31
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   14.714(2)
_cell_length_b                   24.385(2)
_cell_length_c                   11.8024(13)
_cell_angle_alpha                90
_cell_angle_beta                 115.882(4)
_cell_angle_gamma                90
_cell_volume                     3810.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2235
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.085
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0678 before and 0.0430 after correction.
The Ratio of minimum to maximum transmission is 0.2956.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19603
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.041
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2235
_reflns_number_total             3443
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.740
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3443
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.0927
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1660P)²+11.6420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2483
_refine_ls_wR_factor_ref         0.2778
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 N3, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N4, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed U11: F3(0.119231) F2(0.198794) F1(0.175955) B1(0.071281)
 Fixed U12: F3(0) F2(0) F1(-0.053432) B1(0)
 Fixed U13: F3(0.020081) F2(0.025178) F1(-0.012493) B1(0.016908)
 Fixed U22: F3(0.07111) F2(0.20152) F1(0.2582) B1(0.05399)
 Fixed U23: F3(0) F2(0) F1(0.01114) B1(0)
 Fixed U33: F3(0.28027) F2(0.19412) F1(0.19935) B1(0.14842)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C14(H14), C15(H15), C8(H8), C16(H16), C9(H9), C11(H11), C10(H10),
 C17(H17), C2(H2), C18(H18), C4(H4), C3(H3)
;
_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 0.500000 0.72986(4) 0.500000 0.0251(4) Uani 1 2 d S T P . .
N2 N 0.4493(4) 0.72838(19) 0.3219(4) 0.0336(12) Uani 1 1 d . . . . .
N1 N 0.4030(3) 0.66895(18) 0.4692(4) 0.0311(11) Uani 1 1 d . . . . .
N4 N 0.5983(4) 0.7868(2) 0.5109(6) 0.0444(13) Uani 1 1 d . U . . .
C7 C 0.4526(4) 0.7718(2) 0.2513(5) 0.0306(13) Uani 1 1 d . . . . .
C12 C 0.5197(4) 0.8157(3) 0.3135(6) 0.0390(14) Uani 1 1 d . U . . .
N3 N 0.5954(4) 0.8196(3) 0.4362(5) 0.0565(16) Uani 1 1 d . U . . .
C13 C 0.6925(5) 0.8017(3) 0.6366(6) 0.0418(15) Uani 1 1 d . U . . .
C1 C 0.3772(5) 0.6443(2) 0.5519(7) 0.0423(16) Uani 1 1 d . . . . .
H1 H 0.401295 0.657543 0.633738 0.051 Uiso 1 1 calc R . . . .
C14 C 0.7625(4) 0.7615(3) 0.6884(5) 0.0353(15) Uani 1 1 d . . . . .
H14 H 0.755569 0.728445 0.645974 0.042 Uiso 1 1 calc R . . . .
O1 O 0.3801(5) 0.6650(2) 0.1593(4) 0.084(2) Uani 1 1 d . . . . .
C5 C 0.3710(5) 0.6477(3) 0.3531(6) 0.0404(16) Uani 1 1 d . . . . .
C15 C 0.8434(4) 0.7696(3) 0.8028(5) 0.0368(15) Uani 1 1 d . . . . .
H15 H 0.891570 0.742243 0.839121 0.044 Uiso 1 1 calc R . . . .
C8 C 0.3915(5) 0.7783(3) 0.1228(6) 0.0383(15) Uani 1 1 d . . . . .
H8 H 0.348814 0.749996 0.077271 0.046 Uiso 1 1 calc R . . . .
C16 C 0.8519(5) 0.8199(3) 0.8641(6) 0.053(2) Uani 1 1 d . . . . .
H16 H 0.905854 0.826199 0.942277 0.064 Uiso 1 1 calc R . . . .
C9 C 0.3937(5) 0.8264(3) 0.0625(6) 0.0483(18) Uani 1 1 d . . . . .
H9 H 0.350397 0.830315 -0.022622 0.058 Uiso 1 1 calc R . . . .
C11 C 0.5219(5) 0.8636(3) 0.2477(7) 0.0505(18) Uani 1 1 d . . . . .
H11 H 0.567232 0.891569 0.289201 0.061 Uiso 1 1 calc R . . . .
C6 C 0.3993(5) 0.6802(3) 0.2645(6) 0.0485(18) Uani 1 1 d . . . . .
C10 C 0.4579(6) 0.8687(3) 0.1241(7) 0.0536(19) Uani 1 1 d . . . . .
H10 H 0.457433 0.900764 0.081049 0.064 Uiso 1 1 calc R . . . .
C17 C 0.7800(6) 0.8601(3) 0.8081(9) 0.062(2) Uani 1 1 d . . . . .
H17 H 0.785344 0.893510 0.848611 0.074 Uiso 1 1 calc R . . . .
C2 C 0.3123(5) 0.5974(3) 0.5141(9) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.292084 0.580446 0.569936 0.071 Uiso 1 1 calc R . . . .
C18 C 0.7009(6) 0.8508(3) 0.6931(7) 0.0513(18) Uani 1 1 d . . . . .
H18 H 0.653243 0.878049 0.654086 0.062 Uiso 1 1 calc R . . . .
C4 C 0.3117(6) 0.6024(3) 0.3122(7) 0.059(2) Uani 1 1 d . . . . .
H4 H 0.292952 0.588338 0.231808 0.071 Uiso 1 1 calc R . . . .
F3 F 0.7046(9) 1.000000 0.6191(13) 0.157 Uani 1 2 d S T P . .
C3 C 0.2806(5) 0.5781(3) 0.3945(9) 0.063(2) Uani 1 1 d . . . . .
H3 H 0.237330 0.548110 0.368172 0.075 Uiso 1 1 calc R . . . .
F2 F 0.5995(12) 1.000000 0.3937(14) 0.198 Uani 1 2 d S T P . .
F1 F 0.5505(6) 0.9526(4) 0.5169(10) 0.211 Uani 1 1 d . . . . .
B1 B 0.6013(15) 1.000000 0.513(2) 0.091 Uani 1 2 d S T P . .


_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 N2 1.899(5) 2_656 ?
Fe1 N2 1.899(5) . ?
Fe1 N1 1.980(5) . ?
Fe1 N1 1.980(5) 2_656 ?
Fe1 N4 1.968(6) . ?
Fe1 N4 1.968(6) 2_656 ?
N2 C7 1.362(7) . ?
N2 C6 1.395(8) . ?
N1 C1 1.334(8) . ?
N1 C5 1.344(7) . ?
N4 N3 1.178(8) . ?
N4 C13 1.568(8) . ?
C7 C12 1.423(9) . ?
C7 C8 1.394(8) . ?
C12 N3 1.393(8) . ?
C12 C11 1.411(9) . ?
C13 C14 1.359(9) . ?
C13 C18 1.349(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.431(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(8) . ?
O1 C6 1.205(8) . ?
C5 C6 1.507(10) . ?
C5 C4 1.360(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.403(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(10) . ?
C11 H11 0.9300 . ?
C11 C10 1.354(10) . ?
C10 H10 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.367(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.362(11) . ?
C18 H18 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.375(11) . ?
F3 B1 1.49(2) . ?
C3 H3 0.9300 . ?
F2 B1 1.40(2) . ?
F1 F1 1.360(16) 2_656 ?
F1 B1 1.388(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 177.8(3) 2_656 . ?
N2 Fe1 N1 83.1(2) . . ?
N2 Fe1 N1 83.1(2) 2_656 2_656 ?
N2 Fe1 N1 95.3(2) 2_656 . ?
N2 Fe1 N1 95.3(2) . 2_656 ?
N2 Fe1 N4 91.0(2) 2_656 . ?
N2 Fe1 N4 91.0(2) . 2_656 ?
N2 Fe1 N4 90.5(2) . . ?
N2 Fe1 N4 90.5(2) 2_656 2_656 ?
N1 Fe1 N1 82.8(3) 2_656 . ?
N4 Fe1 N1 93.8(2) 2_656 . ?
N4 Fe1 N1 172.4(2) . . ?
N4 Fe1 N1 172.4(2) 2_656 2_656 ?
N4 Fe1 N1 93.8(2) . 2_656 ?
N4 Fe1 N4 90.3(3) . 2_656 ?
C7 N2 Fe1 124.1(4) . . ?
C7 N2 C6 120.7(5) . . ?
C6 N2 Fe1 115.0(4) . . ?
C1 N1 Fe1 128.0(4) . . ?
C1 N1 C5 119.1(5) . . ?
C5 N1 Fe1 112.3(4) . . ?
N3 N4 Fe1 130.2(5) . . ?
N3 N4 C13 106.2(6) . . ?
C13 N4 Fe1 123.1(4) . . ?
N2 C7 C12 118.1(5) . . ?
N2 C7 C8 125.2(5) . . ?
C8 C7 C12 116.6(5) . . ?
N3 C12 C7 130.4(6) . . ?
N3 C12 C11 108.4(6) . . ?
C11 C12 C7 121.1(6) . . ?
N4 N3 C12 118.9(7) . . ?
C14 C13 N4 116.2(6) . . ?
C18 C13 N4 121.7(6) . . ?
C18 C13 C14 122.0(6) . . ?
N1 C1 H1 120.1 . . ?
N1 C1 C2 119.8(7) . . ?
C2 C1 H1 120.1 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(6) . . ?
C15 C14 H14 120.0 . . ?
N1 C5 C6 115.2(5) . . ?
N1 C5 C4 124.1(7) . . ?
C4 C5 C6 120.6(6) . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.6(6) . . ?
C16 C15 H15 120.7 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(6) . . ?
C9 C8 H8 119.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(6) . . ?
C17 C16 H16 120.1 . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.1(6) . . ?
C10 C9 H9 118.9 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.8(7) . . ?
C10 C11 H11 120.1 . . ?
N2 C6 C5 110.6(5) . . ?
O1 C6 N2 126.5(7) . . ?
O1 C6 C5 122.8(6) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(7) . . ?
C11 C10 H10 120.2 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(7) . . ?
C18 C17 H17 120.0 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(7) . . ?
C3 C2 H2 120.7 . . ?
C13 C18 C17 119.6(6) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C5 C4 H4 121.3 . . ?
C5 C4 C3 117.3(7) . . ?
C3 C4 H4 121.3 . . ?
C2 C3 C4 121.0(7) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
F1 F1 B1 121.7(8) 2_656 . ?
F2 B1 F3 114.2(15) . . ?
F1 B1 F3 109.9(11) . . ?
F1 B1 F3 109.9(11) 6_575 . ?
F1 B1 F2 105.0(12) 6_575 . ?
F1 B1 F2 105.0(12) . . ?
F1 B1 F1 112.9(15) . 6_575 ?

_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 -0.552 0.000 -0.987 471.6 149.0 ?
2 -0.954 0.500 -0.214 471.6 149.0 ?

_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_4junbm_complex2
_database_code_depnum_ccdc_archive 'CCDC 1540199'
_audit_update_record             
;
2017-07-09 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_audit_creation_date             2017-07-05
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H24 Fe N10 O2'
_chemical_formula_sum            'C34 H24 Fe N10 O2'
_chemical_formula_weight         660.48
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.1427(16)
_cell_length_b                   12.3508(19)
_cell_length_c                   21.115(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.055(4)
_cell_angle_gamma                90
_cell_volume                     2883.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1.9
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0678 before and 0.0430 after correction.
The Ratio of minimum to maximum transmission is 0.2956.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15372
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.914
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2941
_reflns_number_total             5362
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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         0.461
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      0.971
_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)+(0.0412P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1230
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C10(H10), C8(H8), C27(H27), C33(H33), C15(H15), C34(H34),
 C17(H17), C18(H18), C26(H26), C3(H3), C13(H13), C24(H24), C14(H14), C7(H7),
 C20(H20), C30(H30), C25(H25), C32(H32), C19(H19), C16(H16), C9(H9), C31(H31)
;
_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
Fe Fe 0.53405(5) 0.22247(5) 0.86343(3) 0.02227(18) Uani 1 1 d . . . . .
O1 O 0.3480(3) 0.2524(2) 0.68662(14) 0.0379(8) Uani 1 1 d . . . . .
O2 O 0.5031(3) 0.3156(2) 1.04518(14) 0.0405(9) Uani 1 1 d . . . . .
N1 N 0.4888(3) 0.3699(3) 0.83056(16) 0.0234(8) Uani 1 1 d . . . . .
N8 N 0.5791(3) 0.2752(3) 0.94896(15) 0.0227(8) Uani 1 1 d . . . . .
N3 N 0.4631(3) 0.1839(2) 0.77852(15) 0.0215(8) Uani 1 1 d . . . . .
N6 N 0.3767(3) 0.2059(2) 0.89611(16) 0.0214(8) Uani 1 1 d . . . . .
N7 N 0.1706(3) 0.1928(3) 0.96077(19) 0.0363(10) Uani 1 1 d . . . . .
N2 N 0.4217(3) 0.5627(3) 0.76423(17) 0.0316(9) Uani 1 1 d . . . . .
C6 C 0.4446(3) 0.0737(3) 0.76644(19) 0.0203(10) Uani 1 1 d . . . . .
N4 N 0.5624(3) 0.0660(3) 0.86979(16) 0.0251(8) Uani 1 1 d . . . . .
N9 N 0.7020(3) 0.2595(2) 0.85458(16) 0.0236(8) Uani 1 1 d . . . . .
N5 N 0.6332(4) 0.0027(3) 0.90448(19) 0.0483(12) Uani 1 1 d . . . . .
C11 C 0.4973(4) 0.0079(3) 0.81658(19) 0.0234(10) Uani 1 1 d . . . . .
C4 C 0.4343(3) 0.3696(3) 0.7694(2) 0.0227(10) Uani 1 1 d . . . . .
C2 C 0.4730(4) 0.5616(3) 0.8249(2) 0.0300(11) Uani 1 1 d . . . . .
H2 H 0.486862 0.627545 0.845770 0.036 Uiso 1 1 calc R . . . .
C1 C 0.5066(4) 0.4676(3) 0.8584(2) 0.0269(11) Uani 1 1 d . . . . .
H1 H 0.541793 0.472105 0.900624 0.032 Uiso 1 1 calc R . . . .
C21 C 0.3784(4) 0.2364(3) 0.9580(2) 0.0251(10) Uani 1 1 d . . . . .
C10 C 0.4897(4) -0.1049(3) 0.8126(2) 0.0294(11) Uani 1 1 d . . . . .
H10 H 0.524716 -0.147826 0.846081 0.035 Uiso 1 1 calc R . . . .
C23 C 0.6955(4) 0.3161(3) 0.9632(2) 0.0222(10) Uani 1 1 d . . . . .
C8 C 0.3786(4) -0.0864(3) 0.7089(2) 0.0305(11) Uani 1 1 d . . . . .
H8 H 0.338918 -0.119058 0.672541 0.037 Uiso 1 1 calc R . . . .
C27 C 0.8858(4) 0.3352(3) 0.9181(2) 0.0264(10) Uani 1 1 d . . . . .
H27 H 0.931124 0.325859 0.884307 0.032 Uiso 1 1 calc R . . . .
C33 C 0.6952(4) 0.0519(4) 0.6874(2) 0.0348(12) Uani 1 1 d . . . . .
H33 H 0.697587 -0.023200 0.684497 0.042 Uiso 1 1 calc R . . . .
N10 N 0.7639(3) 0.2674(3) 0.80757(17) 0.0366(10) Uani 1 1 d . . . . .
C15 C 0.8565(4) 0.1189(3) 1.0633(2) 0.0313(11) Uani 1 1 d . . . . .
H15 H 0.907600 0.144132 1.098271 0.038 Uiso 1 1 calc R . . . .
C22 C 0.4961(4) 0.2814(3) 0.9898(2) 0.0276(10) Uani 1 1 d . . . . .
C34 C 0.7237(4) 0.1025(4) 0.7459(2) 0.0353(12) Uani 1 1 d . . . . .
H34 H 0.744842 0.061587 0.782582 0.042 Uiso 1 1 calc R . . . .
C17 C 0.8255(4) 0.0593(3) 0.9550(2) 0.0376(12) Uani 1 1 d . . . . .
H17 H 0.856423 0.041603 0.917385 0.045 Uiso 1 1 calc R . . . .
C28 C 0.7641(4) 0.3066(3) 0.9119(2) 0.0221(10) Uani 1 1 d . . . . .
C18 C 0.2701(4) 0.1702(3) 0.8678(2) 0.0258(10) Uani 1 1 d . . . . .
H18 H 0.263344 0.149023 0.825296 0.031 Uiso 1 1 calc R . . . .
C12 C 0.7032(4) 0.0476(3) 0.9588(2) 0.0314(12) Uani 1 1 d . . . . .
C26 C 0.9376(4) 0.3777(3) 0.9754(2) 0.0318(11) Uani 1 1 d . . . . .
H26 H 1.018577 0.398087 0.980426 0.038 Uiso 1 1 calc R . . . .
C3 C 0.4023(4) 0.4652(3) 0.7384(2) 0.0312(11) Uani 1 1 d . . . . .
H3 H 0.364611 0.461369 0.696652 0.037 Uiso 1 1 calc R . . . .
C13 C 0.6590(4) 0.0680(3) 1.0156(2) 0.0338(12) Uani 1 1 d . . . . .
H13 H 0.577206 0.058026 1.018749 0.041 Uiso 1 1 calc R . . . .
C24 C 0.7497(4) 0.3615(3) 1.02061(19) 0.0276(11) Uani 1 1 d . . . . .
H24 H 0.705274 0.371824 1.054645 0.033 Uiso 1 1 calc R . . . .
C14 C 0.7354(4) 0.1033(3) 1.0679(2) 0.0326(12) Uani 1 1 d . . . . .
H14 H 0.705165 0.116584 1.106272 0.039 Uiso 1 1 calc R . . . .
C7 C 0.3845(4) 0.0249(3) 0.7118(2) 0.0283(11) Uani 1 1 d . . . . .
H7 H 0.349110 0.066837 0.677972 0.034 Uiso 1 1 calc R . . . .
C20 C 0.2774(4) 0.2289(4) 0.9894(2) 0.0371(12) Uani 1 1 d . . . . .
H20 H 0.283461 0.249521 1.032071 0.045 Uiso 1 1 calc R . . . .
C30 C 0.6914(4) 0.2766(4) 0.6951(2) 0.0361(11) Uani 1 1 d . . . . .
H30 H 0.693243 0.351815 0.697480 0.043 Uiso 1 1 calc R . . . .
C25 C 0.8691(4) 0.3902(3) 1.0256(2) 0.0315(11) Uani 1 1 d . . . . .
H25 H 0.905567 0.419013 1.063884 0.038 Uiso 1 1 calc R . . . .
C29 C 0.7204(4) 0.2143(4) 0.7494(2) 0.0293(10) Uani 1 1 d . . . . .
C32 C 0.6631(4) 0.1136(4) 0.6333(2) 0.0336(11) Uani 1 1 d . . . . .
H32 H 0.644000 0.079833 0.593957 0.040 Uiso 1 1 calc R . . . .
C19 C 0.1697(4) 0.1640(3) 0.9001(2) 0.0320(11) Uani 1 1 d . . . . .
H19 H 0.097784 0.138384 0.878168 0.038 Uiso 1 1 calc R . . . .
C16 C 0.9020(4) 0.0970(4) 1.0067(2) 0.0366(12) Uani 1 1 d . . . . .
H16 H 0.983657 0.107520 1.003455 0.044 Uiso 1 1 calc R . . . .
C5 C 0.4096(4) 0.2616(3) 0.7390(2) 0.0269(10) Uani 1 1 d . . . . .
C9 C 0.4301(4) -0.1516(3) 0.7588(2) 0.0321(11) Uani 1 1 d . . . . .
H9 H 0.424097 -0.226530 0.755627 0.039 Uiso 1 1 calc R . . . .
C31 C 0.6594(4) 0.2248(4) 0.6372(2) 0.0377(12) Uani 1 1 d . . . . .
H31 H 0.635352 0.265470 0.600818 0.045 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
Fe N1 1.992(3) . ?
Fe N8 1.928(3) . ?
Fe N3 1.928(3) . ?
Fe N6 1.972(3) . ?
Fe N4 1.960(3) . ?
Fe N9 1.957(3) . ?
O1 C5 1.233(4) . ?
O2 C22 1.236(5) . ?
N1 C4 1.357(5) . ?
N1 C1 1.346(5) . ?
N8 C23 1.390(5) . ?
N8 C22 1.343(5) . ?
N3 C6 1.395(5) . ?
N3 C5 1.361(5) . ?
N6 C21 1.357(5) . ?
N6 C18 1.337(5) . ?
N7 C20 1.343(5) . ?
N7 C19 1.329(5) . ?
N2 C2 1.337(5) . ?
N2 C3 1.328(5) . ?
C6 C11 1.405(5) . ?
C6 C7 1.398(5) . ?
N4 N5 1.276(4) . ?
N4 C11 1.450(5) . ?
N9 N10 1.280(4) . ?
N9 C28 1.441(5) . ?
N5 C12 1.419(5) . ?
C11 C10 1.398(5) . ?
C4 C3 1.376(5) . ?
C4 C5 1.492(5) . ?
C2 C1 1.387(5) . ?
C21 C22 1.504(6) . ?
C21 C20 1.378(6) . ?
C10 C9 1.371(5) . ?
C23 C28 1.406(5) . ?
C23 C24 1.403(5) . ?
C8 C7 1.377(5) . ?
C8 C9 1.392(5) . ?
C27 C28 1.391(5) . ?
C27 C26 1.379(5) . ?
C33 C34 1.387(6) . ?
C33 C32 1.384(6) . ?
N10 C29 1.424(5) . ?
C15 C14 1.378(5) . ?
C15 C16 1.380(6) . ?
C34 C29 1.384(6) . ?
C17 C12 1.382(6) . ?
C17 C16 1.381(6) . ?
C18 C19 1.381(5) . ?
C12 C13 1.375(6) . ?
C26 C25 1.389(6) . ?
C13 C14 1.380(6) . ?
C24 C25 1.369(5) . ?
C30 C29 1.385(6) . ?
C30 C31 1.387(6) . ?
C32 C31 1.376(6) . ?

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
N8 Fe N1 92.47(14) . . ?
N8 Fe N3 169.92(14) . . ?
N8 Fe N6 81.24(14) . . ?
N8 Fe N4 104.35(14) . . ?
N8 Fe N9 82.44(14) . . ?
N3 Fe N1 81.07(13) . . ?
N3 Fe N6 91.10(14) . . ?
N3 Fe N4 82.19(14) . . ?
N3 Fe N9 104.86(14) . . ?
N6 Fe N1 91.08(13) . . ?
N4 Fe N1 163.18(14) . . ?
N4 Fe N6 90.95(13) . . ?
N9 Fe N1 87.57(13) . . ?
N9 Fe N6 163.55(14) . . ?
N9 Fe N4 95.08(13) . . ?
C4 N1 Fe 113.2(3) . . ?
C1 N1 Fe 130.5(3) . . ?
C1 N1 C4 116.3(3) . . ?
C23 N8 Fe 117.0(3) . . ?
C22 N8 Fe 120.0(3) . . ?
C22 N8 C23 122.6(4) . . ?
C6 N3 Fe 116.5(3) . . ?
C5 N3 Fe 119.6(3) . . ?
C5 N3 C6 122.2(3) . . ?
C21 N6 Fe 113.6(3) . . ?
C18 N6 Fe 131.1(3) . . ?
C18 N6 C21 115.3(4) . . ?
C19 N7 C20 115.2(4) . . ?
C3 N2 C2 114.4(4) . . ?
N3 C6 C11 112.8(3) . . ?
N3 C6 C7 128.1(4) . . ?
C7 C6 C11 119.1(4) . . ?
N5 N4 Fe 136.6(3) . . ?
N5 N4 C11 110.9(3) . . ?
C11 N4 Fe 111.9(2) . . ?
N10 N9 Fe 134.8(3) . . ?
N10 N9 C28 111.8(3) . . ?
C28 N9 Fe 112.4(3) . . ?
N4 N5 C12 117.6(4) . . ?
C6 C11 N4 114.9(4) . . ?
C10 C11 C6 121.0(4) . . ?
C10 C11 N4 124.1(4) . . ?
N1 C4 C3 120.7(4) . . ?
N1 C4 C5 116.7(3) . . ?
C3 C4 C5 122.6(4) . . ?
N2 C2 C1 123.7(4) . . ?
N1 C1 C2 120.7(4) . . ?
N6 C21 C22 116.2(4) . . ?
N6 C21 C20 122.0(4) . . ?
C20 C21 C22 121.8(4) . . ?
C9 C10 C11 119.2(4) . . ?
N8 C23 C28 112.6(4) . . ?
N8 C23 C24 128.6(4) . . ?
C24 C23 C28 118.8(4) . . ?
C7 C8 C9 122.1(4) . . ?
C26 C27 C28 118.5(4) . . ?
C32 C33 C34 119.7(4) . . ?
N9 N10 C29 118.3(3) . . ?
C14 C15 C16 120.1(4) . . ?
O2 C22 N8 131.2(4) . . ?
O2 C22 C21 119.9(4) . . ?
N8 C22 C21 108.9(4) . . ?
C29 C34 C33 119.5(4) . . ?
C16 C17 C12 120.5(4) . . ?
C23 C28 N9 115.5(4) . . ?
C27 C28 N9 122.9(4) . . ?
C27 C28 C23 121.5(4) . . ?
N6 C18 C19 121.9(4) . . ?
C17 C12 N5 116.3(4) . . ?
C13 C12 N5 123.8(4) . . ?
C13 C12 C17 119.5(4) . . ?
C27 C26 C25 120.1(4) . . ?
N2 C3 C4 124.2(4) . . ?
C12 C13 C14 120.3(4) . . ?
C25 C24 C23 118.8(4) . . ?
C15 C14 C13 120.1(4) . . ?
C8 C7 C6 118.8(4) . . ?
N7 C20 C21 122.4(4) . . ?
C29 C30 C31 118.8(5) . . ?
C24 C25 C26 122.2(4) . . ?
C34 C29 N10 119.8(4) . . ?
C34 C29 C30 121.1(4) . . ?
C30 C29 N10 118.6(4) . . ?
C31 C32 C33 120.4(4) . . ?
N7 C19 C18 123.3(4) . . ?
C15 C16 C17 119.6(4) . . ?
O1 C5 N3 129.7(4) . . ?
O1 C5 C4 121.5(4) . . ?
N3 C5 C4 108.9(4) . . ?
C10 C9 C8 119.8(4) . . ?
C32 C31 C30 120.5(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
