# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_E:\X-Ray\FINALF~1\RGM757~2\FIXING~1\rgm757_273K
_database_code_depnum_ccdc_archive 'CCDC 1434103'
_audit_update_record             
;
2016-01-21 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2015/1
_shelx_SHELXL_version_number     2015/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H38 Fe N12 O S2'
_chemical_formula_weight         870.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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+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                   7.5264(2)
_cell_length_b                   21.5575(5)
_cell_length_c                   26.9774(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4377.09(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    6690
_cell_measurement_theta_min      4.4070
_cell_measurement_theta_max      73.8880

_exptl_crystal_description       Rod
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.048
_shelx_estimated_absorpt_T_min   0.376
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_process_details   'CrysAlisPro, Agilent (2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            16694
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.276
_diffrn_reflns_theta_max         74.400
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4336
_reflns_number_gt                3598
_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.

[Fe(Lptpzpht)2(NCS)2]. One half of the complex and one half 
THF in the asymmetric unit. Two complexes and two THF
molecules in the unit cell. 
THF disordered over two quarter occupancy sites and all
four carbon atoms are common to both positions. 
PART -1 conatins all four half occupancy C atoms and one
quarter occu O atom (O35) PART -2 contains one 
quarter occu O atom (O45). H atoms omitted from THF. 
DFIX used to restrain the disordered THF geometries.
Large thermal elipsoids of the THF are consistent with 
higher thermal motion at this temperature (273 K).
All non-H anis. All H calc. and ride. After this dataset
was collected at 273 K (mostly HS), the crystal was cooled
to 100 K and a second dataset collected (mostly LS).
;

_computing_data_collection       'CrysAlisPRO (Agilent 2013)'
_computing_cell_refinement       'CrysAlisPRO (Agilent 2013)'
_computing_data_reduction        'CrysAlisPRO (Agilent 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2015/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'enCIFer (CCDC 2008)'
_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)+(0.1195P)²+0.7592P] 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         4336
_refine_ls_number_parameters     305
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1765
_refine_ls_wR_factor_gt          0.1615
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_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 0.5000 0.0000 0.5000 0.03508(19) Uani 1 2 d S . P . .
N1 N 0.3395(3) 0.02330(10) 0.43792(9) 0.0451(5) Uani 1 1 d . . . . .
C1 C 0.1816(4) -0.00053(13) 0.42644(15) 0.0600(8) Uani 1 1 d . . . . .
H1 H 0.1351 -0.0325 0.4456 0.072 Uiso 1 1 calc R U . . .
N2 N 0.1434(4) 0.06712(14) 0.35770(12) 0.0688(8) Uani 1 1 d . . . . .
C2 C 0.0857(5) 0.02158(17) 0.38638(15) 0.0711(10) Uani 1 1 d . . . . .
H2 H -0.0238 0.0037 0.3793 0.085 Uiso 1 1 calc R U . . .
N3 N 0.6351(3) 0.07414(10) 0.46909(7) 0.0413(5) Uani 1 1 d . . . . .
C3 C 0.3034(4) 0.09049(15) 0.36877(11) 0.0555(7) Uani 1 1 d . . . . .
H3 H 0.3501 0.1218 0.3490 0.067 Uiso 1 1 calc R U . . .
N4 N 0.7888(3) 0.10509(10) 0.47869(7) 0.0424(5) Uani 1 1 d . . . . .
C4 C 0.4009(3) 0.06949(11) 0.40863(9) 0.0405(5) Uani 1 1 d . . . . .
N5 N 0.6811(3) 0.13792(9) 0.40711(7) 0.0374(4) Uani 1 1 d . . . . .
C5 C 0.5706(3) 0.09371(10) 0.42638(8) 0.0372(5) Uani 1 1 d . . . . .
C6 C 0.8165(3) 0.14364(11) 0.44156(8) 0.0379(5) Uani 1 1 d . . . . .
C7 C 0.9706(3) 0.18527(12) 0.43996(9) 0.0398(5) Uani 1 1 d . . . . .
C8 C 0.9714(4) 0.24220(13) 0.41578(10) 0.0476(6) Uani 1 1 d . . . . .
H8 H 0.8733 0.2542 0.3971 0.057 Uiso 1 1 calc R U . . .
C9 C 1.1173(4) 0.28109(14) 0.41928(11) 0.0562(7) Uani 1 1 d . . . . .
H9 H 1.1165 0.3192 0.4031 0.067 Uiso 1 1 calc R U . . .
C10 C 1.2641(4) 0.26360(16) 0.44666(11) 0.0580(7) Uani 1 1 d . . . . .
H10 H 1.3620 0.2898 0.4488 0.070 Uiso 1 1 calc R U . . .
C11 C 1.2651(4) 0.20710(16) 0.47083(12) 0.0585(7) Uani 1 1 d . . . . .
H11 H 1.3640 0.1953 0.4892 0.070 Uiso 1 1 calc R U . . .
C12 C 1.1197(4) 0.16805(13) 0.46776(10) 0.0494(6) Uani 1 1 d . . . . .
H12 H 1.1209 0.1302 0.4842 0.059 Uiso 1 1 calc R U . . .
C13 C 0.6654(3) 0.16296(11) 0.35756(8) 0.0367(5) Uani 1 1 d . . . . .
C14 C 0.7144(4) 0.12594(12) 0.31808(9) 0.0462(6) Uani 1 1 d . . . . .
H14 H 0.7657 0.0873 0.3235 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6860(4) 0.14724(15) 0.27013(9) 0.0516(6) Uani 1 1 d . . . . .
H15 H 0.7150 0.1219 0.2434 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6152(3) 0.20551(14) 0.26141(9) 0.0486(6) Uani 1 1 d . . . . .
C17 C 0.5697(4) 0.24191(13) 0.30213(10) 0.0492(6) Uani 1 1 d . . . . .
H17 H 0.5229 0.2813 0.2970 0.059 Uiso 1 1 calc R U . . .
C18 C 0.5929(3) 0.22060(11) 0.35028(9) 0.0430(5) Uani 1 1 d . . . . .
H18 H 0.5597 0.2450 0.3771 0.052 Uiso 1 1 calc R U . . .
C19 C 0.5891(4) 0.22876(19) 0.20927(11) 0.0660(9) Uani 1 1 d . . . . .
H19A H 0.4819 0.2528 0.2076 0.099 Uiso 1 1 calc R U . . .
H19B H 0.5804 0.1941 0.1870 0.099 Uiso 1 1 calc R U . . .
H19C H 0.6883 0.2542 0.1999 0.099 Uiso 1 1 calc R U . . .
S21 S 0.1634(2) 0.12276(5) 0.61415(5) 0.1028(5) Uani 1 1 d . . . . .
N21 N 0.3550(4) 0.05677(11) 0.54452(9) 0.0532(6) Uani 1 1 d . . . . .
C21 C 0.2785(4) 0.08394(12) 0.57352(11) 0.0540(7) Uani 1 1 d . . . . .
C31 C 0.773(11) 0.4716(10) 0.2514(10) 0.29(3) Uani 0.5 1 d D . P A -1
C32 C 0.752(6) 0.4093(12) 0.2245(15) 0.252(16) Uani 0.5 1 d D . P A -1
C33 C 0.559(8) 0.411(2) 0.208(3) 0.35(3) Uani 0.5 1 d D . P A -1
C34 C 0.474(7) 0.4732(15) 0.218(2) 0.30(3) Uani 0.5 1 d D . P A -1
O35 O 0.615(10) 0.5019(14) 0.238(2) 0.25(3) Uani 0.25 1 d D . P A -1
O45 O 0.934(13) 0.399(3) 0.248(2) 0.34(5) Uani 0.25 1 d . . P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
FE1 N21 2.033(3) 5_656 ?
FE1 N21 2.033(3) . ?
FE1 N3 2.070(2) . ?
FE1 N3 2.070(2) 5_656 ?
FE1 N1 2.125(2) . ?
FE1 N1 2.125(2) 5_656 ?
N1 C1 1.331(4) . ?
N1 C4 1.353(3) . ?
C1 C2 1.384(5) . ?
C1 H1 0.9300 . ?
N2 C2 1.323(5) . ?
N2 C3 1.339(4) . ?
C2 H2 0.9300 . ?
N3 C5 1.319(3) . ?
N3 N4 1.360(3) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9300 . ?
N4 C6 1.318(3) . ?
C4 C5 1.460(3) . ?
N5 C5 1.368(3) . ?
N5 C6 1.385(3) . ?
N5 C13 1.446(3) . ?
C6 C7 1.467(3) . ?
C7 C8 1.390(4) . ?
C7 C12 1.400(4) . ?
C8 C9 1.385(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.371(3) . ?
C13 C14 1.381(3) . ?
C14 C15 1.389(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.393(4) . ?
C16 C19 1.506(4) . ?
C17 C18 1.389(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
S21 C21 1.629(3) . ?
N21 C21 1.134(4) . ?
C31 O35 1.41(2) . ?
C31 C32 1.534(18) . ?
C32 C33 1.522(10) . ?
C33 C34 1.52(2) . ?
C34 O35 1.33(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
N21 FE1 N21 180.0 5_656 . ?
N21 FE1 N3 87.89(9) 5_656 . ?
N21 FE1 N3 92.11(9) . . ?
N21 FE1 N3 92.11(9) 5_656 5_656 ?
N21 FE1 N3 87.89(9) . 5_656 ?
N3 FE1 N3 180.0 . 5_656 ?
N21 FE1 N1 88.97(9) 5_656 . ?
N21 FE1 N1 91.03(9) . . ?
N3 FE1 N1 77.24(8) . . ?
N3 FE1 N1 102.75(8) 5_656 . ?
N21 FE1 N1 91.03(9) 5_656 5_656 ?
N21 FE1 N1 88.97(9) . 5_656 ?
N3 FE1 N1 102.76(8) . 5_656 ?
N3 FE1 N1 77.25(8) 5_656 5_656 ?
N1 FE1 N1 180.00(8) . 5_656 ?
C1 N1 C4 117.0(3) . . ?
C1 N1 FE1 126.8(2) . . ?
C4 N1 FE1 116.11(17) . . ?
N1 C1 C2 120.9(3) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C2 N2 C3 116.3(3) . . ?
N2 C2 C1 122.8(3) . . ?
N2 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C5 N3 N4 108.8(2) . . ?
C5 N3 FE1 114.71(16) . . ?
N4 N3 FE1 136.03(15) . . ?
N2 C3 C4 121.9(3) . . ?
N2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C6 N4 N3 107.41(19) . . ?
N1 C4 C3 121.0(2) . . ?
N1 C4 C5 111.7(2) . . ?
C3 C4 C5 127.2(2) . . ?
C5 N5 C6 104.75(19) . . ?
C5 N5 C13 124.18(19) . . ?
C6 N5 C13 130.3(2) . . ?
N3 C5 N5 109.3(2) . . ?
N3 C5 C4 119.6(2) . . ?
N5 C5 C4 131.0(2) . . ?
N4 C6 N5 109.7(2) . . ?
N4 C6 C7 122.2(2) . . ?
N5 C6 C7 128.1(2) . . ?
C8 C7 C12 118.9(2) . . ?
C8 C7 C6 123.9(2) . . ?
C12 C7 C6 117.1(2) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.3(3) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C18 C13 C14 121.3(2) . . ?
C18 C13 N5 120.2(2) . . ?
C14 C13 N5 118.4(2) . . ?
C13 C14 C15 119.1(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 118.1(2) . . ?
C15 C16 C19 120.7(3) . . ?
C17 C16 C19 121.1(3) . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C13 C18 C17 118.9(2) . . ?
C13 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 N21 FE1 172.3(2) . . ?
N21 C21 S21 178.3(3) . . ?
O35 C31 C32 101(3) . . ?
C33 C32 C31 103(4) . . ?
C34 C33 C32 111(4) . . ?
O35 C34 C33 99(3) . . ?
C34 O35 C31 124(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 -0.3(5) . . . . ?
FE1 N1 C1 C2 176.0(3) . . . . ?
C3 N2 C2 C1 1.3(6) . . . . ?
N1 C1 C2 N2 -0.3(6) . . . . ?
C2 N2 C3 C4 -1.7(5) . . . . ?
C5 N3 N4 C6 0.2(3) . . . . ?
FE1 N3 N4 C6 171.70(19) . . . . ?
C1 N1 C4 C3 -0.1(4) . . . . ?
FE1 N1 C4 C3 -176.8(2) . . . . ?
C1 N1 C4 C5 177.2(3) . . . . ?
FE1 N1 C4 C5 0.5(3) . . . . ?
N2 C3 C4 N1 1.1(5) . . . . ?
N2 C3 C4 C5 -175.7(3) . . . . ?
N4 N3 C5 N5 0.1(3) . . . . ?
FE1 N3 C5 N5 -173.48(15) . . . . ?
N4 N3 C5 C4 -177.3(2) . . . . ?
FE1 N3 C5 C4 9.2(3) . . . . ?
C6 N5 C5 N3 -0.2(3) . . . . ?
C13 N5 C5 N3 170.7(2) . . . . ?
C6 N5 C5 C4 176.7(3) . . . . ?
C13 N5 C5 C4 -12.4(4) . . . . ?
N1 C4 C5 N3 -6.4(3) . . . . ?
C3 C4 C5 N3 170.7(3) . . . . ?
N1 C4 C5 N5 176.9(2) . . . . ?
C3 C4 C5 N5 -6.0(5) . . . . ?
N3 N4 C6 N5 -0.3(3) . . . . ?
N3 N4 C6 C7 179.2(2) . . . . ?
C5 N5 C6 N4 0.4(3) . . . . ?
C13 N5 C6 N4 -169.8(2) . . . . ?
C5 N5 C6 C7 -179.2(2) . . . . ?
C13 N5 C6 C7 10.7(4) . . . . ?
N4 C6 C7 C8 -151.4(3) . . . . ?
N5 C6 C7 C8 28.1(4) . . . . ?
N4 C6 C7 C12 23.5(3) . . . . ?
N5 C6 C7 C12 -157.0(2) . . . . ?
C12 C7 C8 C9 -0.1(4) . . . . ?
C6 C7 C8 C9 174.8(2) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C10 C11 C12 C7 0.3(4) . . . . ?
C8 C7 C12 C11 -0.2(4) . . . . ?
C6 C7 C12 C11 -175.5(2) . . . . ?
C5 N5 C13 C18 103.0(3) . . . . ?
C6 N5 C13 C18 -88.5(3) . . . . ?
C5 N5 C13 C14 -72.9(3) . . . . ?
C6 N5 C13 C14 95.6(3) . . . . ?
C18 C13 C14 C15 -1.3(4) . . . . ?
N5 C13 C14 C15 174.5(2) . . . . ?
C13 C14 C15 C16 2.2(4) . . . . ?
C14 C15 C16 C17 -1.2(4) . . . . ?
C14 C15 C16 C19 178.5(3) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C19 C16 C17 C18 179.7(3) . . . . ?
C14 C13 C18 C17 -0.4(4) . . . . ?
N5 C13 C18 C17 -176.2(2) . . . . ?
C16 C17 C18 C13 1.3(4) . . . . ?
O35 C31 C32 C33 -11(5) . . . . ?
C31 C32 C33 C34 7(7) . . . . ?
C32 C33 C34 O35 2(8) . . . . ?
C33 C34 O35 C31 -11(8) . . . . ?
C32 C31 O35 C34 16(7) . . . . ?

_refine_diff_density_max         0.764
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_E:\X-Ray\FINALF~1\RGM757~1\FIXING~1\RGM757
_database_code_depnum_ccdc_archive 'CCDC 1434104'
_audit_update_record             
;
2016-01-21 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2015/1
_shelx_SHELXL_version_number     2015/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H38 Fe N12 O S2'
_chemical_formula_weight         870.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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+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                   7.4555(2)
_cell_length_b                   21.1136(4)
_cell_length_c                   26.5813(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4184.23(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6015
_cell_measurement_theta_min      4.4280
_cell_measurement_theta_max      76.2340

_exptl_crystal_description       Rod
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.235
_shelx_estimated_absorpt_T_min   0.363
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_process_details   'CrysAlisPro, Agilent (2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17512
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.325
_diffrn_reflns_theta_max         76.438
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4369
_reflns_number_gt                3626
_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.


[Fe(Lptpzpht)2(NCS)2]. One half of the complex and one half 
THF in the assymetric unit. Two complexes and two THF
molecules in the unit cell. 
THF disordered over two quarter occupancy sites and all
four carbon atoms are common to both positions. 
PART -1 contains all four half occupancy C atoms and one
quarter occu O atom (O35) PART -2 contains one 
quarter occu O atom (O45). H atoms omitted from THF. 
DFIX used to restrain the disordered THF geometries.
All non-H anis. All H calc. and ride. 
This dataset (mostly LS) was collected after the dataset
at 273 K (mostly HS), on the same crystal.
;

_computing_data_collection       'CrysAlisPRO (Agilent 2013)'
_computing_cell_refinement       'CrysAlisPRO (Agilent 2013)'
_computing_data_reduction        'CrysAlisPRO (Agilent 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'enCIFer (CCDC 2008)'
_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)+(0.1292P)²+0.5173P] 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         4369
_refine_ls_number_parameters     305
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1887
_refine_ls_wR_factor_gt          0.1750
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_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 0.5000 0.0000 0.5000 0.0074(2) Uani 1 2 d S . P . .
N1 N 0.3414(3) 0.02077(10) 0.44165(8) 0.0103(4) Uani 1 1 d . . . . .
C1 C 0.1804(4) -0.00381(13) 0.43115(12) 0.0163(6) Uani 1 1 d . . . . .
H1 H 0.1311 -0.0355 0.4524 0.020 Uiso 1 1 calc R U . . .
N2 N 0.1454(4) 0.06106(13) 0.35764(10) 0.0207(5) Uani 1 1 d . . . . .
C2 C 0.0843(4) 0.01695(15) 0.38912(12) 0.0212(6) Uani 1 1 d . . . . .
H2 H -0.0299 -0.0012 0.3827 0.025 Uiso 1 1 calc R U . . .
N3 N 0.6392(3) 0.07002(10) 0.47036(8) 0.0101(4) Uani 1 1 d . U . . .
C3 C 0.3080(4) 0.08464(14) 0.36798(11) 0.0152(6) Uani 1 1 d . . . . .
H3 H 0.3577 0.1155 0.3460 0.018 Uiso 1 1 calc R U . . .
N4 N 0.7951(3) 0.10169(10) 0.48091(8) 0.0101(4) Uani 1 1 d . . . . .
C4 C 0.4065(4) 0.06553(12) 0.40967(10) 0.0106(5) Uani 1 1 d . . . . .
N5 N 0.6897(3) 0.13523(11) 0.40775(8) 0.0098(4) Uani 1 1 d . . . . .
C5 C 0.5766(3) 0.09038(12) 0.42705(9) 0.0096(5) Uani 1 1 d . . . . .
C6 C 0.8245(3) 0.14075(12) 0.44293(9) 0.0099(5) Uani 1 1 d . . . . .
C7 C 0.9806(4) 0.18346(13) 0.44139(10) 0.0109(5) Uani 1 1 d . . . . .
C8 C 0.9784(4) 0.24147(13) 0.41641(11) 0.0128(5) Uani 1 1 d . . . . .
H8 H 0.8759 0.2537 0.3975 0.015 Uiso 1 1 calc R U . . .
C9 C 1.1272(4) 0.28167(13) 0.41920(10) 0.0149(5) Uani 1 1 d . . . . .
H9 H 1.1256 0.3213 0.4023 0.018 Uiso 1 1 calc R U . . .
C10 C 1.2774(4) 0.26386(14) 0.44666(10) 0.0169(6) Uani 1 1 d . . . . .
H10 H 1.3788 0.2910 0.4481 0.020 Uiso 1 1 calc R U . . .
C11 C 1.2796(4) 0.20635(14) 0.47201(11) 0.0175(6) Uani 1 1 d . . . . .
H11 H 1.3820 0.1945 0.4911 0.021 Uiso 1 1 calc R U . . .
C12 C 1.1317(4) 0.16581(13) 0.46953(10) 0.0146(5) Uani 1 1 d . . . . .
H12 H 1.1334 0.1264 0.4868 0.018 Uiso 1 1 calc R U . . .
C13 C 0.6741(3) 0.16018(12) 0.35730(9) 0.0093(5) Uani 1 1 d . . . . .
C14 C 0.7231(4) 0.12194(13) 0.31731(10) 0.0137(5) Uani 1 1 d . . . . .
H14 H 0.7767 0.0818 0.3231 0.016 Uiso 1 1 calc R U . . .
C15 C 0.6924(4) 0.14329(14) 0.26839(10) 0.0145(6) Uani 1 1 d . . . . .
H15 H 0.7229 0.1169 0.2408 0.017 Uiso 1 1 calc R U . . .
C16 C 0.6179(4) 0.20272(13) 0.25935(10) 0.0134(5) Uani 1 1 d . U . . .
C17 C 0.5721(4) 0.24037(13) 0.30050(10) 0.0135(5) Uani 1 1 d . . . . .
H17 H 0.5229 0.2813 0.2949 0.016 Uiso 1 1 calc R U . . .
C18 C 0.5972(4) 0.21911(13) 0.34956(10) 0.0121(5) Uani 1 1 d . . . . .
H18 H 0.5621 0.2446 0.3773 0.015 Uiso 1 1 calc R U . . .
C19 C 0.5897(4) 0.22614(15) 0.20664(11) 0.0196(6) Uani 1 1 d . . . . .
H19A H 0.4797 0.2515 0.2052 0.029 Uiso 1 1 calc R U . . .
H19B H 0.5791 0.1899 0.1838 0.029 Uiso 1 1 calc R U . . .
H19C H 0.6921 0.2523 0.1965 0.029 Uiso 1 1 calc R U . . .
S21 S 0.18949(13) 0.12327(4) 0.62003(3) 0.0320(3) Uani 1 1 d . . . . .
N21 N 0.3684(3) 0.05724(11) 0.54424(9) 0.0139(5) Uani 1 1 d . . . . .
C21 C 0.2956(4) 0.08441(12) 0.57564(11) 0.0135(5) Uani 1 1 d . . . . .
C31 C 0.7554(14) 0.4679(4) 0.2478(4) 0.050(2) Uani 0.5 1 d D . P A -1
C32 C 0.7081(13) 0.4052(4) 0.2231(5) 0.058(3) Uani 0.5 1 d D . P A -1
C33 C 0.5040(12) 0.4019(4) 0.2379(5) 0.057(3) Uani 0.5 1 d D . P A -1
C34 C 0.4491(19) 0.4703(4) 0.2340(6) 0.071(4) Uani 0.5 1 d D . P A -1
O35 O 0.6099(17) 0.5075(5) 0.2358(6) 0.049(3) Uani 0.25 1 d D . P A -1
O45 O 0.850(2) 0.3651(5) 0.2369(6) 0.053(3) Uani 0.25 1 d . . P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
FE1 N21 1.951(2) . ?
FE1 N21 1.951(2) 5_656 ?
FE1 N3 1.971(2) . ?
FE1 N3 1.971(2) 5_656 ?
FE1 N1 1.999(2) 5_656 ?
FE1 N1 1.999(2) . ?
N1 C1 1.337(4) . ?
N1 C4 1.360(3) . ?
C1 C2 1.398(4) . ?
C1 H1 0.9500 . ?
N2 C2 1.332(4) . ?
N2 C3 1.338(4) . ?
C2 H2 0.9500 . ?
N3 C5 1.314(3) . ?
N3 N4 1.370(3) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
N4 C6 1.322(3) . ?
C4 C5 1.449(4) . ?
N5 C5 1.368(3) . ?
N5 C6 1.378(3) . ?
N5 C13 1.445(3) . ?
C6 C7 1.473(4) . ?
C7 C8 1.393(4) . ?
C7 C12 1.403(4) . ?
C8 C9 1.399(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.384(4) . ?
C13 C18 1.386(4) . ?
C14 C15 1.395(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(4) . ?
C16 C19 1.500(4) . ?
C17 C18 1.392(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
S21 C21 1.641(3) . ?
N21 C21 1.149(4) . ?
C31 O35 1.406(13) . ?
C31 C32 1.520(10) . ?
C32 C33 1.574(9) . ?
C33 C34 1.505(11) . ?
C34 O35 1.434(18) . ?

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
N21 FE1 N21 180.00(10) . 5_656 ?
N21 FE1 N3 92.36(9) . . ?
N21 FE1 N3 87.65(9) 5_656 . ?
N21 FE1 N3 87.65(9) . 5_656 ?
N21 FE1 N3 92.35(9) 5_656 5_656 ?
N3 FE1 N3 180.00(11) . 5_656 ?
N21 FE1 N1 88.03(9) . 5_656 ?
N21 FE1 N1 91.97(9) 5_656 5_656 ?
N3 FE1 N1 99.40(9) . 5_656 ?
N3 FE1 N1 80.60(9) 5_656 5_656 ?
N21 FE1 N1 91.97(9) . . ?
N21 FE1 N1 88.03(9) 5_656 . ?
N3 FE1 N1 80.60(9) . . ?
N3 FE1 N1 99.40(9) 5_656 . ?
N1 FE1 N1 180.0 5_656 . ?
C1 N1 C4 117.3(2) . . ?
C1 N1 FE1 127.43(19) . . ?
C4 N1 FE1 115.23(18) . . ?
N1 C1 C2 120.4(3) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C2 N2 C3 116.1(2) . . ?
N2 C2 C1 123.1(3) . . ?
N2 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C5 N3 N4 108.7(2) . . ?
C5 N3 FE1 114.13(18) . . ?
N4 N3 FE1 136.97(17) . . ?
N2 C3 C4 122.3(3) . . ?
N2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C6 N4 N3 106.8(2) . . ?
N1 C4 C3 120.8(2) . . ?
N1 C4 C5 111.4(2) . . ?
C3 C4 C5 127.7(2) . . ?
C5 N5 C6 104.7(2) . . ?
C5 N5 C13 123.4(2) . . ?
C6 N5 C13 131.1(2) . . ?
N3 C5 N5 109.7(2) . . ?
N3 C5 C4 118.1(2) . . ?
N5 C5 C4 132.1(2) . . ?
N4 C6 N5 110.1(2) . . ?
N4 C6 C7 122.3(2) . . ?
N5 C6 C7 127.5(2) . . ?
C8 C7 C12 119.8(3) . . ?
C8 C7 C6 122.8(2) . . ?
C12 C7 C6 117.2(2) . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 119.7(3) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 C18 121.3(2) . . ?
C14 C13 N5 118.6(2) . . ?
C18 C13 N5 119.9(2) . . ?
C13 C14 C15 119.0(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 118.4(2) . . ?
C15 C16 C19 120.9(3) . . ?
C17 C16 C19 120.7(3) . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C13 C18 C17 119.0(2) . . ?
C13 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 N21 FE1 170.0(2) . . ?
N21 C21 S21 179.3(3) . . ?
O35 C31 C32 103.9(9) . . ?
C31 C32 C33 98.9(7) . . ?
C34 C33 C32 101.7(9) . . ?
O35 C34 C33 107.2(10) . . ?
C31 O35 C34 109.1(9) . . ?

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
C4 N1 C1 C2 -0.7(4) . . . . ?
FE1 N1 C1 C2 178.6(2) . . . . ?
C3 N2 C2 C1 0.8(5) . . . . ?
N1 C1 C2 N2 0.3(5) . . . . ?
C2 N2 C3 C4 -1.4(5) . . . . ?
C5 N3 N4 C6 -0.5(3) . . . . ?
FE1 N3 N4 C6 173.9(2) . . . . ?
C1 N1 C4 C3 0.2(4) . . . . ?
FE1 N1 C4 C3 -179.3(2) . . . . ?
C1 N1 C4 C5 176.8(2) . . . . ?
FE1 N1 C4 C5 -2.6(3) . . . . ?
N2 C3 C4 N1 1.0(4) . . . . ?
N2 C3 C4 C5 -175.1(3) . . . . ?
N4 N3 C5 N5 0.6(3) . . . . ?
FE1 N3 C5 N5 -175.24(16) . . . . ?
N4 N3 C5 C4 -176.8(2) . . . . ?
FE1 N3 C5 C4 7.3(3) . . . . ?
C6 N5 C5 N3 -0.5(3) . . . . ?
C13 N5 C5 N3 170.4(2) . . . . ?
C6 N5 C5 C4 176.5(3) . . . . ?
C13 N5 C5 C4 -12.7(4) . . . . ?
N1 C4 C5 N3 -3.1(3) . . . . ?
C3 C4 C5 N3 173.3(3) . . . . ?
N1 C4 C5 N5 -179.8(3) . . . . ?
C3 C4 C5 N5 -3.5(5) . . . . ?
N3 N4 C6 N5 0.2(3) . . . . ?
N3 N4 C6 C7 179.3(2) . . . . ?
C5 N5 C6 N4 0.2(3) . . . . ?
C13 N5 C6 N4 -169.7(2) . . . . ?
C5 N5 C6 C7 -178.9(2) . . . . ?
C13 N5 C6 C7 11.2(4) . . . . ?
N4 C6 C7 C8 -150.9(3) . . . . ?
N5 C6 C7 C8 28.0(4) . . . . ?
N4 C6 C7 C12 24.5(4) . . . . ?
N5 C6 C7 C12 -156.5(3) . . . . ?
C12 C7 C8 C9 0.5(4) . . . . ?
C6 C7 C8 C9 175.8(2) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C10 C11 C12 C7 -0.1(4) . . . . ?
C8 C7 C12 C11 -0.5(4) . . . . ?
C6 C7 C12 C11 -176.1(2) . . . . ?
C5 N5 C13 C14 -72.7(3) . . . . ?
C6 N5 C13 C14 95.5(3) . . . . ?
C5 N5 C13 C18 101.8(3) . . . . ?
C6 N5 C13 C18 -90.0(3) . . . . ?
C18 C13 C14 C15 -0.5(4) . . . . ?
N5 C13 C14 C15 173.9(2) . . . . ?
C13 C14 C15 C16 1.5(4) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C14 C15 C16 C19 178.4(3) . . . . ?
C15 C16 C17 C18 -1.0(4) . . . . ?
C19 C16 C17 C18 179.9(3) . . . . ?
C14 C13 C18 C17 -1.2(4) . . . . ?
N5 C13 C18 C17 -175.6(2) . . . . ?
C16 C17 C18 C13 2.0(4) . . . . ?
O35 C31 C32 C33 -43.2(11) . . . . ?
C31 C32 C33 C34 36.9(11) . . . . ?
C32 C33 C34 O35 -19.0(15) . . . . ?
C32 C31 O35 C34 33.6(15) . . . . ?
C33 C34 O35 C31 -8.4(17) . . . . ?

_refine_diff_density_max         0.971
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.163

