# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

 
data_1
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C29 H27 Cl Mn N5 O3' 
_chemical_formula_weight          583.94

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'
 'Mn'  'Mn'   0.3368   0.7283
 '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'
 
_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'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
 
_cell_length_a                    13.4901(16)
_cell_length_b                    13.2578(16)
_cell_length_c                    30.134(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      5389.5(11)
_cell_formula_units_Z             8
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     5222
_cell_measurement_theta_min       2.26
_cell_measurement_theta_max       27.44
 
_exptl_crystal_description        block
_exptl_crystal_colour             black
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.439          
_exptl_crystal_F_000              2416
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.210
_exptl_crystal_size_mid           0.190
_exptl_crystal_size_min           0.160
_exptl_absorpt_coefficient_mu     0.630
_shelx_estimated_absorpt_T_min    0.879
_shelx_estimated_absorpt_T_max    0.906
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.876
_exptl_absorpt_correction_T_max   0.904
_exptl_absorpt_process_details    SADABS
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             29111
_diffrn_reflns_av_unetI/netI      0.0520
_diffrn_reflns_av_R_equivalents   0.0637
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -36
_diffrn_reflns_limit_l_max        39
_diffrn_reflns_theta_min          2.026
_diffrn_reflns_theta_max          27.857
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.985
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.985
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.985
_diffrn_reflns_point_group_measured_fraction_full  0.997
_reflns_number_total              6320
_reflns_number_gt                 5095
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Bruker SMART'
_computing_cell_refinement        'Bruker SMART'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement   'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0495P)²+5.4575P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          6320
_refine_ls_number_parameters      354
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0606
_refine_ls_R_factor_gt            0.0456
_refine_ls_wR_factor_ref          0.1201
_refine_ls_wR_factor_gt           0.1125
_refine_ls_goodness_of_fit_ref    1.042
_refine_ls_restrained_S_all       1.042
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Mn1 Mn 0.14103(2) 0.24261(3) 0.40646(2) 0.01442(10) Uani 1 1 d . . . . .
C1 C 0.13673(18) 0.0624(2) 0.46014(7) 0.0216(5) Uani 1 1 d . . . . .
H1A H 0.182162 0.084306 0.484065 0.026 Uiso 1 1 calc R U . . .
H1B H 0.133295 -0.012200 0.460347 0.026 Uiso 1 1 calc R U . . .
C2 C 0.03452(18) 0.10692(19) 0.46726(8) 0.0222(5) Uani 1 1 d . . . . .
H2A H -0.015468 0.068375 0.450207 0.027 Uiso 1 1 calc R U . . .
H2B H 0.016580 0.104099 0.499095 0.027 Uiso 1 1 calc R U . . .
C3 C 0.21968(16) 0.04013(18) 0.38989(7) 0.0184(5) Uani 1 1 d . . . . .
H3 H 0.225806 -0.028969 0.397765 0.022 Uiso 1 1 calc R U . . .
C4 C 0.26351(17) 0.07263(18) 0.34863(7) 0.0181(5) Uani 1 1 d . . . . .
C5 C 0.27117(16) 0.17545(18) 0.33605(7) 0.0169(4) Uani 1 1 d . . . . .
C6 C 0.32301(17) 0.19895(19) 0.29671(7) 0.0203(5) Uani 1 1 d . . . . .
H6 H 0.329446 0.267455 0.287927 0.024 Uiso 1 1 calc R U . . .
C7 C 0.36495(17) 0.12354(19) 0.27050(7) 0.0204(5) Uani 1 1 d . . . . .
C8 C 0.35588(18) 0.02199(19) 0.28333(8) 0.0228(5) Uani 1 1 d . . . . .
H8 H 0.384211 -0.029726 0.265570 0.027 Uiso 1 1 calc R U . . .
C9 C 0.30595(17) -0.00228(19) 0.32161(8) 0.0215(5) Uani 1 1 d . . . . .
H9 H 0.299973 -0.071092 0.329994 0.026 Uiso 1 1 calc R U . . .
C10 C 0.41887(18) 0.1500(2) 0.22908(8) 0.0227(5) Uani 1 1 d . . . . .
C11 C 0.4685(2) 0.2407(2) 0.22414(9) 0.0291(6) Uani 1 1 d . . . . .
H11 H 0.466790 0.289428 0.247227 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5204(2) 0.2601(2) 0.18556(9) 0.0301(6) Uani 1 1 d . . . . .
H12 H 0.553996 0.322875 0.183123 0.036 Uiso 1 1 calc R U . . .
C13 C 0.4768(2) 0.1092(2) 0.15573(8) 0.0260(6) Uani 1 1 d . . . . .
H13 H 0.478556 0.062520 0.131810 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4227(2) 0.0832(2) 0.19326(8) 0.0266(6) Uani 1 1 d . . . . .
H14 H 0.388652 0.020525 0.194563 0.032 Uiso 1 1 calc R U . . .
C15 C -0.02582(16) 0.27677(19) 0.46733(7) 0.0194(5) Uani 1 1 d . . . . .
H15 H -0.070459 0.253190 0.489397 0.023 Uiso 1 1 calc R U . . .
C16 C -0.03456(16) 0.38023(18) 0.45411(7) 0.0177(5) Uani 1 1 d . . . . .
C17 C 0.02609(16) 0.42463(18) 0.42115(7) 0.0169(5) Uani 1 1 d . . . . .
C18 C 0.01162(17) 0.52686(19) 0.41135(7) 0.0199(5) Uani 1 1 d . . . . .
H18 H 0.051251 0.557244 0.388986 0.024 Uiso 1 1 calc R U . . .
C19 C -0.05868(18) 0.58561(19) 0.43318(8) 0.0212(5) Uani 1 1 d . . . . .
C20 C -0.11928(18) 0.5397(2) 0.46582(8) 0.0243(5) Uani 1 1 d . . . . .
H20 H -0.168799 0.577830 0.480675 0.029 Uiso 1 1 calc R U . . .
C21 C -0.10595(18) 0.4403(2) 0.47576(8) 0.0233(5) Uani 1 1 d . . . . .
H21 H -0.146185 0.410444 0.498059 0.028 Uiso 1 1 calc R U . . .
C22 C -0.06968(19) 0.69365(19) 0.42183(8) 0.0229(5) Uani 1 1 d . . . . .
C23 C 0.0086(2) 0.7489(2) 0.40405(9) 0.0304(6) Uani 1 1 d . . . . .
H23 H 0.071312 0.717863 0.399707 0.036 Uiso 1 1 calc R U . . .
C24 C -0.0052(2) 0.8486(2) 0.39275(11) 0.0427(8) Uani 1 1 d . . . . .
H24 H 0.049276 0.883894 0.380218 0.051 Uiso 1 1 calc R U . . .
C25 C -0.1649(2) 0.8459(2) 0.41580(11) 0.0424(8) Uani 1 1 d . . . . .
H25 H -0.226382 0.879267 0.420286 0.051 Uiso 1 1 calc R U . . .
C26 C -0.1586(2) 0.7459(2) 0.42782(9) 0.0332(6) Uani 1 1 d . . . . .
H26 H -0.214497 0.712614 0.440161 0.040 Uiso 1 1 calc R U . . .
C27 C 0.1311(2) 0.0269(3) 0.24993(12) 0.0473(8) Uani 1 1 d . . . . .
H27 H 0.126361 0.080504 0.270751 0.057 Uiso 1 1 calc R U . . .
C28 C 0.1634(4) -0.0263(5) 0.17494(16) 0.0957(18) Uani 1 1 d . . . . .
H28A H 0.185497 -0.089079 0.188993 0.143 Uiso 1 1 calc R U . . .
H28B H 0.211973 -0.005404 0.152598 0.143 Uiso 1 1 calc R U . . .
H28C H 0.099000 -0.037363 0.160651 0.143 Uiso 1 1 calc R U . . .
C29 C 0.1585(3) 0.1562(4) 0.19447(14) 0.0752(14) Uani 1 1 d . . . . .
H29A H 0.098959 0.173104 0.177406 0.113 Uiso 1 1 calc R U . . .
H29B H 0.217385 0.166802 0.175999 0.113 Uiso 1 1 calc R U . . .
H29C H 0.162301 0.199451 0.220786 0.113 Uiso 1 1 calc R U . . .
Cl1 Cl 0.26894(4) 0.29397(5) 0.46368(2) 0.02300(14) Uani 1 1 d . . . . .
N1 N 0.17290(14) 0.09862(15) 0.41667(6) 0.0174(4) Uani 1 1 d . . . . .
N2 N 0.03731(14) 0.21314(15) 0.45187(6) 0.0174(4) Uani 1 1 d . . . . .
N3 N 0.52619(16) 0.19542(17) 0.15123(7) 0.0242(5) Uani 1 1 d . . . . .
N4 N -0.0906(2) 0.8993(2) 0.39827(10) 0.0471(7) Uani 1 1 d . . . . .
N5 N 0.1539(2) 0.0513(3) 0.20814(10) 0.0579(9) Uani 1 1 d . . . . .
O1 O 0.23430(12) 0.25105(12) 0.35948(5) 0.0190(3) Uani 1 1 d . . . . .
O2 O 0.09474(12) 0.37540(13) 0.39876(5) 0.0187(3) Uani 1 1 d . . . . .
O3 O 0.1157(2) -0.0586(2) 0.26376(9) 0.0623(7) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Mn1 O2 1.8823(17) . ?
Mn1 O1 1.8974(16) . ?
Mn1 N1 1.981(2) . ?
Mn1 N2 1.9957(18) . ?
Mn1 N3 2.411(2) 6_556 ?
Mn1 Cl1 2.5325(7) . ?
C1 N1 1.478(3) . ?
C1 C2 1.515(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.483(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.285(3) . ?
C3 C4 1.443(3) . ?
C3 H3 0.9500 . ?
C4 C9 1.406(3) . ?
C4 C5 1.419(3) . ?
C5 O1 1.323(3) . ?
C5 C6 1.411(3) . ?
C6 C7 1.394(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(4) . ?
C7 C10 1.487(3) . ?
C8 C9 1.374(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.383(4) . ?
C10 C14 1.398(3) . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C12 N3 1.346(3) . ?
C12 H12 0.9500 . ?
C13 N3 1.331(3) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N2 1.286(3) . ?
C15 C16 1.433(3) . ?
C15 H15 0.9500 . ?
C16 C21 1.410(3) . ?
C16 C17 1.415(3) . ?
C17 O2 1.319(3) . ?
C17 C18 1.401(3) . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.417(3) . ?
C19 C22 1.480(4) . ?
C20 C21 1.363(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.392(4) . ?
C22 C26 1.397(4) . ?
C23 C24 1.378(4) . ?
C23 H23 0.9500 . ?
C24 N4 1.344(4) . ?
C24 H24 0.9500 . ?
C25 N4 1.335(4) . ?
C25 C26 1.377(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 O3 1.226(4) . ?
C27 N5 1.337(5) . ?
C27 H27 0.9500 . ?
C28 N5 1.442(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N5 1.451(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O2 Mn1 O1 94.18(7) . . ?
O2 Mn1 N1 172.98(8) . . ?
O1 Mn1 N1 91.65(7) . . ?
O2 Mn1 N2 92.01(7) . . ?
O1 Mn1 N2 171.15(8) . . ?
N1 Mn1 N2 81.78(8) . . ?
O2 Mn1 N3 86.59(7) . 6_556 ?
O1 Mn1 N3 84.45(7) . 6_556 ?
N1 Mn1 N3 90.08(8) . 6_556 ?
N2 Mn1 N3 89.61(8) . 6_556 ?
O2 Mn1 Cl1 93.36(5) . . ?
O1 Mn1 Cl1 92.31(5) . . ?
N1 Mn1 Cl1 90.32(6) . . ?
N2 Mn1 Cl1 93.64(6) . . ?
N3 Mn1 Cl1 176.75(5) 6_556 . ?
N1 C1 C2 107.42(18) . . ?
N1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C1 107.61(19) . . ?
N2 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
N2 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
N1 C3 C4 124.2(2) . . ?
N1 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C9 C4 C5 119.6(2) . . ?
C9 C4 C3 117.1(2) . . ?
C5 C4 C3 123.2(2) . . ?
O1 C5 C6 117.9(2) . . ?
O1 C5 C4 123.9(2) . . ?
C6 C5 C4 118.2(2) . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 119.7(2) . . ?
C6 C7 C10 120.3(2) . . ?
C8 C7 C10 120.0(2) . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C4 121.4(2) . . ?
C8 C9 H9 119.3 . . ?
C4 C9 H9 119.3 . . ?
C11 C10 C14 116.7(2) . . ?
C11 C10 C7 122.2(2) . . ?
C14 C10 C7 121.1(2) . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
N3 C12 C11 123.8(2) . . ?
N3 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
N3 C13 C14 124.0(2) . . ?
N3 C13 H13 118.0 . . ?
C14 C13 H13 118.0 . . ?
C13 C14 C10 119.4(2) . . ?
C13 C14 H14 120.3 . . ?
C10 C14 H14 120.3 . . ?
N2 C15 C16 125.6(2) . . ?
N2 C15 H15 117.2 . . ?
C16 C15 H15 117.2 . . ?
C21 C16 C17 119.0(2) . . ?
C21 C16 C15 117.9(2) . . ?
C17 C16 C15 123.1(2) . . ?
O2 C17 C18 118.0(2) . . ?
O2 C17 C16 124.0(2) . . ?
C18 C17 C16 118.0(2) . . ?
C19 C18 C17 122.5(2) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 118.7(2) . . ?
C18 C19 C22 120.0(2) . . ?
C20 C19 C22 121.2(2) . . ?
C21 C20 C19 119.5(2) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C16 122.3(2) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
C23 C22 C26 116.1(2) . . ?
C23 C22 C19 121.5(2) . . ?
C26 C22 C19 122.4(2) . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
N4 C24 C23 124.4(3) . . ?
N4 C24 H24 117.8 . . ?
C23 C24 H24 117.8 . . ?
N4 C25 C26 124.6(3) . . ?
N4 C25 H25 117.7 . . ?
C26 C25 H25 117.7 . . ?
C25 C26 C22 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C22 C26 H26 120.1 . . ?
O3 C27 N5 125.7(4) . . ?
O3 C27 H27 117.1 . . ?
N5 C27 H27 117.1 . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C3 N1 C1 121.5(2) . . ?
C3 N1 Mn1 126.21(16) . . ?
C1 N1 Mn1 112.28(15) . . ?
C15 N2 C2 119.52(19) . . ?
C15 N2 Mn1 125.74(17) . . ?
C2 N2 Mn1 114.72(14) . . ?
C13 N3 C12 116.1(2) . . ?
C13 N3 Mn1 128.19(16) . 6_656 ?
C12 N3 Mn1 115.21(16) . 6_656 ?
C25 N4 C24 115.3(3) . . ?
C27 N5 C28 120.1(4) . . ?
C27 N5 C29 120.6(4) . . ?
C28 N5 C29 118.9(4) . . ?
C5 O1 Mn1 127.07(14) . . ?
C17 O2 Mn1 129.26(14) . . ?
 
_refine_diff_density_max    0.635
_refine_diff_density_min   -0.509
_refine_diff_density_rms    0.092





#====END



 
data_2
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C29 H27 Cl Fe N5 O3' 
_chemical_formula_weight          584.85

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'
 
_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'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
 
_cell_length_a                    13.4819(5)
_cell_length_b                    13.3393(5)
_cell_length_c                    30.1323(13)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      5419.0(4)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     9364
_cell_measurement_theta_min       2.54
_cell_measurement_theta_max       26.07
 
_exptl_crystal_description        block
_exptl_crystal_colour             black
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.434          
_exptl_crystal_F_000              2424
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.220
_exptl_crystal_size_mid           0.190
_exptl_crystal_size_min           0.150
_exptl_absorpt_coefficient_mu     0.696
_shelx_estimated_absorpt_T_min    0.862
_shelx_estimated_absorpt_T_max    0.903
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.858
_exptl_absorpt_correction_T_max   0.901
_exptl_absorpt_process_details    SADABS
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             37802
_diffrn_reflns_av_unetI/netI      0.0258
_diffrn_reflns_av_R_equivalents   0.0451
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        35
_diffrn_reflns_theta_min          2.252
_diffrn_reflns_theta_max          25.009
_diffrn_reflns_theta_full         25.009
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.999
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              4767
_reflns_number_gt                 3983
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Bruker SMART'
_computing_cell_refinement        'Bruker SMART'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0546P)²+0.4666P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          4767
_refine_ls_number_parameters      354
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0445
_refine_ls_R_factor_gt            0.0331
_refine_ls_wR_factor_ref          0.1004
_refine_ls_wR_factor_gt           0.0948
_refine_ls_goodness_of_fit_ref    1.238
_refine_ls_restrained_S_all       1.238
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Fe1 Fe 0.35623(2) 0.75616(2) 0.59664(2) 0.01682(12) Uani 1 1 d . . . . .
C1 C 0.53692(14) 0.62390(15) 0.54601(7) 0.0176(5) Uani 1 1 d . . . . .
C2 C 0.47900(14) 0.57839(15) 0.57960(7) 0.0175(5) Uani 1 1 d . . . . .
C3 C 0.49260(15) 0.47661(16) 0.58846(7) 0.0208(5) Uani 1 1 d . . . . .
H3 H 0.454472 0.446638 0.610492 0.025 Uiso 1 1 calc R U . . .
C4 C 0.56110(15) 0.41841(15) 0.56552(7) 0.0207(5) Uani 1 1 d . . . . .
C5 C 0.61896(15) 0.46443(16) 0.53233(8) 0.0229(5) Uani 1 1 d . . . . .
H5 H 0.665883 0.427301 0.516790 0.027 Uiso 1 1 calc R U . . .
C6 C 0.60584(15) 0.56392(17) 0.52308(8) 0.0223(5) Uani 1 1 d . . . . .
H6 H 0.643882 0.593035 0.500790 0.027 Uiso 1 1 calc R U . . .
C7 C 0.52806(15) 0.72799(16) 0.53339(7) 0.0197(5) Uani 1 1 d . . . . .
H7 H 0.570235 0.751194 0.511228 0.024 Uiso 1 1 calc R U . . .
C8 C 0.57104(16) 0.31006(16) 0.57628(7) 0.0223(5) Uani 1 1 d . . . . .
C9 C 0.65826(17) 0.25681(17) 0.56945(8) 0.0282(6) Uani 1 1 d . . . . .
H9 H 0.713199 0.288127 0.556951 0.034 Uiso 1 1 calc R U . . .
C10 C 0.66266(19) 0.15687(19) 0.58138(9) 0.0381(7) Uani 1 1 d . . . . .
H10 H 0.721858 0.123069 0.576169 0.046 Uiso 1 1 calc R U . . .
C11 C 0.50479(19) 0.15727(19) 0.60607(10) 0.0393(7) Uani 1 1 d . . . . .
H11 H 0.451346 0.124154 0.618949 0.047 Uiso 1 1 calc R U . . .
C12 C 0.49264(18) 0.25632(16) 0.59475(8) 0.0289(6) Uani 1 1 d . . . . .
H12 H 0.431880 0.287577 0.599439 0.035 Uiso 1 1 calc R U . . .
C13 C 0.46846(16) 0.89578(15) 0.53502(7) 0.0224(5) Uani 1 1 d . . . . .
H13A H 0.485334 0.898383 0.503745 0.027 Uiso 1 1 calc R U . . .
H13B H 0.518115 0.933198 0.551404 0.027 Uiso 1 1 calc R U . . .
C14 C 0.36598(15) 0.94203(16) 0.54251(7) 0.0218(5) Uani 1 1 d . . . . .
H14A H 0.370826 1.014583 0.542585 0.026 Uiso 1 1 calc R U . . .
H14B H 0.321357 0.922240 0.518826 0.026 Uiso 1 1 calc R U . . .
C15 C 0.23456(15) 0.93359(16) 0.65295(7) 0.0171(5) Uani 1 1 d . . . . .
C16 C 0.22406(14) 0.83133(15) 0.66590(7) 0.0167(4) Uani 1 1 d . . . . .
C17 C 0.17103(14) 0.80994(15) 0.70470(7) 0.0187(5) Uani 1 1 d . . . . .
H17 H 0.163245 0.743412 0.713250 0.022 Uiso 1 1 calc R U . . .
C18 C 0.12954(15) 0.88502(16) 0.73092(7) 0.0191(5) Uani 1 1 d . . . . .
C19 C 0.14138(15) 0.98522(16) 0.71811(8) 0.0214(5) Uani 1 1 d . . . . .
H19 H 0.114549 1.036295 0.735343 0.026 Uiso 1 1 calc R U . . .
C20 C 0.19272(14) 1.00794(16) 0.68001(7) 0.0205(5) Uani 1 1 d . . . . .
H20 H 0.199954 1.074814 0.671912 0.025 Uiso 1 1 calc R U . . .
C21 C 0.27989(15) 0.96509(15) 0.61172(7) 0.0189(5) Uani 1 1 d . . . . .
H21 H 0.273988 1.032186 0.603765 0.023 Uiso 1 1 calc R U . . .
C22 C 0.07381(15) 0.85831(16) 0.77180(8) 0.0211(5) Uani 1 1 d . . . . .
C23 C 0.02447(17) 0.76717(16) 0.77566(8) 0.0257(5) Uani 1 1 d . . . . .
H23 H 0.027125 0.720809 0.752642 0.031 Uiso 1 1 calc R U . . .
C24 C -0.02823(17) 0.74569(16) 0.81355(8) 0.0271(5) Uani 1 1 d . . . . .
H24 H -0.060219 0.684034 0.815218 0.032 Uiso 1 1 calc R U . . .
C25 C 0.01289(16) 0.89502(17) 0.84478(7) 0.0235(5) Uani 1 1 d . . . . .
H25 H 0.010188 0.939273 0.868601 0.028 Uiso 1 1 calc R U . . .
C26 C 0.06734(16) 0.92269(16) 0.80796(7) 0.0235(5) Uani 1 1 d . . . . .
H26 H 0.099624 0.984290 0.807355 0.028 Uiso 1 1 calc R U . . .
C27 C 0.13448(18) 0.4856(2) 0.75255(10) 0.0405(7) Uani 1 1 d . . . . .
H27 H 0.130311 0.432381 0.732724 0.049 Uiso 1 1 calc R U . . .
C28 C 0.1661(2) 0.3606(3) 0.80907(12) 0.0662(10) Uani 1 1 d . . . . .
H28A H 0.108158 0.343798 0.826022 0.099 Uiso 1 1 calc R U . . .
H28B H 0.224084 0.352543 0.827218 0.099 Uiso 1 1 calc R U . . .
H28C H 0.170618 0.317177 0.783751 0.099 Uiso 1 1 calc R U . . .
C29 C 0.1693(3) 0.5428(3) 0.82675(13) 0.0837(13) Uani 1 1 d . . . . .
H29A H 0.196968 0.601201 0.812799 0.126 Uiso 1 1 calc R U . . .
H29B H 0.212378 0.521054 0.850220 0.126 Uiso 1 1 calc R U . . .
H29C H 0.105309 0.558885 0.838759 0.126 Uiso 1 1 calc R U . . .
Cl1 Cl 0.23977(4) 0.70958(4) 0.54036(2) 0.02470(15) Uani 1 1 d . . . . .
N1 N 0.46677(12) 0.79120(13) 0.55022(6) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.32783(12) 0.90677(12) 0.58527(6) 0.0177(4) Uani 1 1 d . . . . .
N3 N 0.58891(16) 0.10521(15) 0.59972(8) 0.0392(6) Uani 1 1 d . . . . .
N4 N -0.03635(13) 0.80799(13) 0.84817(6) 0.0215(4) Uani 1 1 d . . . . .
N5 N 0.15926(17) 0.4636(2) 0.79433(9) 0.0499(6) Uani 1 1 d . . . . .
O1 O 0.41188(10) 0.62719(11) 0.60311(5) 0.0207(3) Uani 1 1 d . . . . .
O2 O 0.25993(11) 0.75545(10) 0.64290(5) 0.0181(3) Uani 1 1 d . . . . .
O3 O 0.11682(15) 0.56894(15) 0.73794(8) 0.0539(6) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Fe1 O1 1.8871(14) . ?
Fe1 O2 1.9048(14) . ?
Fe1 N2 2.0736(17) . ?
Fe1 N1 2.0967(17) . ?
Fe1 N4 2.3110(18) 6_657 ?
Fe1 Cl1 2.3933(6) . ?
C1 C6 1.407(3) . ?
C1 C2 1.415(3) . ?
C1 C7 1.445(3) . ?
C2 O1 1.321(2) . ?
C2 C3 1.396(3) . ?
C3 C4 1.390(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.409(3) . ?
C4 C8 1.487(3) . ?
C5 C6 1.368(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.285(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(3) . ?
C8 C12 1.393(3) . ?
C9 C10 1.382(3) . ?
C9 H9 0.9300 . ?
C10 N3 1.330(3) . ?
C10 H10 0.9300 . ?
C11 N3 1.343(3) . ?
C11 C12 1.374(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N1 1.469(3) . ?
C13 C14 1.530(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N2 1.465(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.402(3) . ?
C15 C16 1.426(3) . ?
C15 C21 1.447(3) . ?
C16 O2 1.319(2) . ?
C16 C17 1.400(3) . ?
C17 C18 1.393(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.400(3) . ?
C18 C22 1.486(3) . ?
C19 C20 1.374(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 N2 1.288(3) . ?
C21 H21 0.9300 . ?
C22 C26 1.390(3) . ?
C22 C23 1.391(3) . ?
C23 C24 1.375(3) . ?
C23 H23 0.9300 . ?
C24 N4 1.338(3) . ?
C24 H24 0.9300 . ?
C25 N4 1.341(3) . ?
C25 C26 1.381(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O3 1.219(3) . ?
C27 N5 1.335(4) . ?
C27 H27 0.9300 . ?
C28 N5 1.447(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N5 1.445(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O1 Fe1 O2 101.00(6) . . ?
O1 Fe1 N2 166.85(6) . . ?
O2 Fe1 N2 90.00(6) . . ?
O1 Fe1 N1 89.40(6) . . ?
O2 Fe1 N1 166.84(6) . . ?
N2 Fe1 N1 78.76(7) . . ?
O1 Fe1 N4 87.09(6) . 6_657 ?
O2 Fe1 N4 84.38(6) . 6_657 ?
N2 Fe1 N4 86.83(7) . 6_657 ?
N1 Fe1 N4 88.16(7) . 6_657 ?
O1 Fe1 Cl1 95.59(5) . . ?
O2 Fe1 Cl1 94.03(5) . . ?
N2 Fe1 Cl1 90.77(5) . . ?
N1 Fe1 Cl1 92.95(5) . . ?
N4 Fe1 Cl1 177.11(5) 6_657 . ?
C6 C1 C2 118.14(19) . . ?
C6 C1 C7 118.15(19) . . ?
C2 C1 C7 123.71(19) . . ?
O1 C2 C3 117.83(19) . . ?
O1 C2 C1 123.39(18) . . ?
C3 C2 C1 118.78(19) . . ?
C4 C3 C2 122.4(2) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 118.51(19) . . ?
C3 C4 C8 119.6(2) . . ?
C5 C4 C8 121.89(19) . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 122.5(2) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
N1 C7 C1 125.4(2) . . ?
N1 C7 H7 117.3 . . ?
C1 C7 H7 117.3 . . ?
C9 C8 C12 116.0(2) . . ?
C9 C8 C4 122.7(2) . . ?
C12 C8 C4 121.3(2) . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N3 C10 C9 125.2(2) . . ?
N3 C10 H10 117.4 . . ?
C9 C10 H10 117.4 . . ?
N3 C11 C12 124.2(2) . . ?
N3 C11 H11 117.9 . . ?
C12 C11 H11 117.9 . . ?
C11 C12 C8 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C8 C12 H12 119.9 . . ?
N1 C13 C14 108.84(17) . . ?
N1 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
N1 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N2 C14 C13 108.50(17) . . ?
N2 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
N2 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C20 C15 C16 118.52(19) . . ?
C20 C15 C21 117.63(19) . . ?
C16 C15 C21 123.70(19) . . ?
O2 C16 C17 118.02(18) . . ?
O2 C16 C15 123.65(19) . . ?
C17 C16 C15 118.32(19) . . ?
C18 C17 C16 122.16(19) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 118.9(2) . . ?
C17 C18 C22 120.05(19) . . ?
C19 C18 C22 121.00(19) . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C15 122.2(2) . . ?
C19 C20 H20 118.9 . . ?
C15 C20 H20 118.9 . . ?
N2 C21 C15 124.61(19) . . ?
N2 C21 H21 117.7 . . ?
C15 C21 H21 117.7 . . ?
C26 C22 C23 116.4(2) . . ?
C26 C22 C18 122.23(19) . . ?
C23 C22 C18 121.4(2) . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
N4 C24 C23 124.1(2) . . ?
N4 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
N4 C25 C26 123.8(2) . . ?
N4 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
C25 C26 C22 119.9(2) . . ?
C25 C26 H26 120.1 . . ?
C22 C26 H26 120.1 . . ?
O3 C27 N5 126.2(3) . . ?
O3 C27 H27 116.9 . . ?
N5 C27 H27 116.9 . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 N1 C13 119.35(18) . . ?
C7 N1 Fe1 125.05(15) . . ?
C13 N1 Fe1 115.53(13) . . ?
C21 N2 C14 121.78(18) . . ?
C21 N2 Fe1 125.15(15) . . ?
C14 N2 Fe1 113.05(13) . . ?
C10 N3 C11 115.0(2) . . ?
C24 N4 C25 115.95(19) . . ?
C24 N4 Fe1 115.24(14) . 6_557 ?
C25 N4 Fe1 128.60(14) . 6_557 ?
C27 N5 C28 120.9(3) . . ?
C27 N5 C29 120.0(3) . . ?
C28 N5 C29 118.7(3) . . ?
C2 O1 Fe1 131.78(13) . . ?
C16 O2 Fe1 129.11(13) . . ?
 
_refine_diff_density_max    0.370
_refine_diff_density_min   -0.522
_refine_diff_density_rms    0.055



