#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:32:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179145 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/06/4310623.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4310623
loop_
_publ_author_name
'Jacqueline M. Veauthier'
'Won-Seob Cho'
'Vincent M. Lynch'
'Jonathan L. Sessler'
_publ_section_title
;
 Calix[4]pyrrole Schiff Base Macrocycles. Novel Binucleating Ligands for
 μ-Oxo Iron Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1220
_journal_page_last               1228
_journal_paper_doi               10.1021/ic0352001
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C39 H34 Cl2 Fe2 N8 O'
_chemical_formula_weight         813.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.9779(13)
_cell_length_b                   18.8198(9)
_cell_length_c                   8.2504(4)
_cell_measurement_reflns_used    3514
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.9
_cell_volume                     3567.8(3)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0922
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5899
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.834
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.867
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                1949
_reflns_number_total             3233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0352001si20031126_125539_1.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4310623
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.30292(3) 0.16645(4) 0.12444(10) 0.0283(3) Uani 1 1 d . . .
O1 O 0.3350(2) 0.2500 0.1718(6) 0.0217(13) Uani 0.93 2 d SP . .
O1A O 0.281(3) 0.2500 0.151(8) 0.022 Uiso 0.07 2 d SP . .
N1 N 0.36151(18) 0.0982(2) 0.0280(6) 0.0302(12) Uani 1 1 d . . .
N2 N 0.28505(16) 0.1740(2) -0.1289(6) 0.0292(11) Uani 1 1 d . . .
N7 N 0.21433(16) 0.1727(2) 0.2166(5) 0.0269(11) Uani 1 1 d . . .
N8 N 0.30555(18) 0.0943(2) 0.3052(5) 0.0249(11) Uani 1 1 d . . .
C1 C 0.3962(2) 0.0448(3) 0.0889(7) 0.0300(15) Uani 1 1 d . . .
C2 C 0.4182(2) 0.0033(3) -0.0375(7) 0.0338(16) Uani 1 1 d . . .
H2 H 0.4430 -0.0376 -0.0286 0.041 Uiso 1 1 d R . .
C3 C 0.3957(2) 0.0324(3) -0.1854(7) 0.0347(15) Uani 1 1 d . . .
H3 H 0.4033 0.0169 -0.2943 0.042 Uiso 1 1 d R . .
C4 C 0.3600(2) 0.0898(3) -0.1385(7) 0.0307(14) Uani 1 1 d . . .
C5 C 0.3183(2) 0.1325(3) -0.2202(7) 0.0297(14) Uani 1 1 d . . .
H5 H 0.3143 0.1320 -0.3360 0.036 Uiso 1 1 d R . .
C6 C 0.2389(2) 0.2129(3) -0.2064(6) 0.0265(14) Uani 1 1 d . . .
C7 C 0.1930(2) 0.1772(3) -0.2775(6) 0.0323(14) Uani 1 1 d . . .
H7 H 0.1932 0.1262 -0.2776 0.039 Uiso 1 1 d R . .
C8 C 0.1474(2) 0.2136(3) -0.3470(7) 0.0364(15) Uani 1 1 d . . .
H8 H 0.1154 0.1887 -0.3956 0.044 Uiso 1 1 d R . .
C26 C 0.0670(2) 0.2129(3) 0.0634(7) 0.0388(16) Uani 1 1 d . . .
H26 H 0.0333 0.1872 0.0276 0.047 Uiso 1 1 d R . .
C27 C 0.1150(2) 0.1774(3) 0.1160(7) 0.0313(14) Uani 1 1 d . . .
H27 H 0.1140 0.1270 0.1201 0.038 Uiso 1 1 calc R . .
C28 C 0.1648(2) 0.2121(3) 0.1635(7) 0.0276(14) Uani 1 1 d . . .
C29 C 0.2069(2) 0.1243(3) 0.3294(6) 0.0258(13) Uani 1 1 d . . .
H29 H 0.1697 0.1188 0.3782 0.031 Uiso 1 1 calc R . .
C30 C 0.2524(2) 0.0813(3) 0.3782(7) 0.0291(14) Uani 1 1 d . . .
C31 C 0.2569(2) 0.0190(3) 0.4715(7) 0.0339(15) Uani 1 1 d . . .
H31 H 0.2273 -0.0016 0.5366 0.041 Uiso 1 1 calc R . .
C32 C 0.3119(2) -0.0060(3) 0.4503(6) 0.0282(14) Uani 1 1 d . . .
H32 H 0.3281 -0.0483 0.4970 0.034 Uiso 1 1 d R . .
C33 C 0.3418(2) 0.0401(3) 0.3459(6) 0.0284(14) Uani 1 1 d . . .
C34 C 0.4030(2) 0.0379(3) 0.2722(7) 0.0301(14) Uani 1 1 d . . .
C35 C 0.4389(2) 0.1002(3) 0.3370(7) 0.0365(16) Uani 1 1 d . . .
H35A H 0.4196 0.1439 0.3102 0.055 Uiso 1 1 d R . .
H35B H 0.4437 0.0971 0.4524 0.055 Uiso 1 1 d R . .
H35C H 0.4763 0.0989 0.2856 0.055 Uiso 1 1 d R . .
C36 C 0.4343(2) -0.0316(3) 0.3180(7) 0.0347(15) Uani 1 1 d . . .
H36A H 0.4381 -0.0355 0.4336 0.052 Uiso 1 1 d R . .
H36B H 0.4117 -0.0708 0.2780 0.052 Uiso 1 1 d R . .
H36C H 0.4722 -0.0325 0.2691 0.052 Uiso 1 1 d R . .
C1A C 0.4458(6) 0.2500 -0.0601(14) 0.065(7) Uani 0.50 2 d SPDU A 1
Cl1 Cl 0.4631(5) 0.2500 -0.2614(13) 0.175(6) Uani 0.50 2 d SPDU A 1
Cl2 Cl 0.5073(3) 0.2500 0.0544(10) 0.105(2) Uani 0.50 2 d SPDU A 1
C1B C 0.4374(7) 0.2500 -0.1205(16) 0.109(11) Uani 0.50 2 d SPDU . 2
Cl1B Cl 0.4286(4) 0.2500 -0.3268(9) 0.091(2) Uani 0.50 2 d SPDU . 2
Cl2B Cl 0.4935(4) 0.3049(6) -0.0676(14) 0.115(3) Uani 0.25 1 d PDU . 2
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'
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
O1A Fe1 O1 43(2) . . ?
O1A Fe1 N8 123(2) . . ?
O1 Fe1 N8 114.82(19) . . ?
O1A Fe1 N1 149(2) . . ?
O1 Fe1 N1 111.82(19) . . ?
N8 Fe1 N1 81.00(17) . . ?
O1A Fe1 N2 90(2) . . ?
O1 Fe1 N2 103.64(19) . . ?
N8 Fe1 N2 140.74(16) . . ?
N1 Fe1 N2 77.60(17) . . ?
O1A Fe1 N7 67(2) . . ?
O1 Fe1 N7 105.25(18) . . ?
N8 Fe1 N7 78.82(17) . . ?
N1 Fe1 N7 142.54(17) . . ?
N2 Fe1 N7 99.12(16) . . ?
O1A O1 Fe1 63.9(6) . . ?
O1A O1 Fe1 63.9(5) . 8_565 ?
Fe1 O1 Fe1 124.1(3) . 8_565 ?
O1 O1A Fe1 73(2) . . ?
O1 O1A Fe1 73(2) . 8_565 ?
Fe1 O1A Fe1 141(4) . 8_565 ?
C1 N1 C4 107.1(5) . . ?
C1 N1 Fe1 134.8(4) . . ?
C4 N1 Fe1 116.5(3) . . ?
C5 N2 C6 118.2(5) . . ?
C5 N2 Fe1 113.9(4) . . ?
C6 N2 Fe1 127.7(3) . . ?
C29 N7 C28 118.3(4) . . ?
C29 N7 Fe1 109.4(3) . . ?
C28 N7 Fe1 131.8(3) . . ?
C33 N8 C30 107.5(4) . . ?
C33 N8 Fe1 134.9(4) . . ?
C30 N8 Fe1 114.5(3) . . ?
N1 C1 C2 110.1(5) . . ?
N1 C1 C34 118.9(5) . . ?
C2 C1 C34 130.9(5) . . ?
C1 C2 C3 106.9(5) . . ?
C1 C2 H2 127.2 . . ?
C3 C2 H2 125.8 . . ?
C4 C3 C2 105.6(5) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 127.9 . . ?
N1 C4 C3 110.2(5) . . ?
N1 C4 C5 115.1(5) . . ?
C3 C4 C5 134.0(6) . . ?
N2 C5 C4 116.9(5) . . ?
N2 C5 H5 121.0 . . ?
C4 C5 H5 122.1 . . ?
C7 C6 C6 119.2(3) . 8_565 ?
C7 C6 N2 120.2(5) . . ?
C6 C6 N2 120.6(3) 8_565 . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 119.0 . . ?
C8 C8 C7 119.9(3) 8_565 . ?
C8 C8 H8 119.3 8_565 . ?
C7 C8 H8 120.8 . . ?
C27 C26 C26 119.4(3) . 8_565 ?
C27 C26 H26 120.3 . . ?
C26 C26 H26 120.3 8_565 . ?
C26 C27 C28 122.2(5) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 N7 120.3(4) . . ?
C27 C28 C28 118.3(3) . 8_565 ?
N7 C28 C28 121.3(3) . 8_565 ?
N7 C29 C30 120.9(5) . . ?
N7 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 N8 115.9(5) . . ?
C29 C30 C31 134.7(5) . . ?
N8 C30 C31 108.7(5) . . ?
C32 C31 C30 106.7(5) . . ?
C32 C31 H31 126.7 . . ?
C30 C31 H31 126.7 . . ?
C31 C32 C33 108.6(5) . . ?
C31 C32 H32 126.6 . . ?
C33 C32 H32 124.7 . . ?
N8 C33 C32 108.4(4) . . ?
N8 C33 C34 119.0(5) . . ?
C32 C33 C34 132.5(5) . . ?
C1 C34 C35 109.7(5) . . ?
C1 C34 C33 107.3(4) . . ?
C35 C34 C33 109.6(5) . . ?
C1 C34 C36 111.3(5) . . ?
C35 C34 C36 108.3(4) . . ?
C33 C34 C36 110.7(5) . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 111.2 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 108.0 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 110.5 . . ?
C34 C36 H36B 108.4 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl2 C1A Cl1 110.4(9) . . ?
Cl2B C1B Cl2B 74.5(11) 8_565 . ?
Cl2B C1B Cl1B 110.1(9) 8_565 . ?
Cl2B C1B Cl1B 110.1(9) . . ?
C1B Cl2B Cl2B 52.8(5) . 8_565 ?
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 O1A 1.67(2) . ?
Fe1 O1 1.780(2) . ?
Fe1 N8 2.018(4) . ?
Fe1 N1 2.024(5) . ?
Fe1 N2 2.135(5) . ?
Fe1 N7 2.176(4) . ?
O1 O1A 1.26(6) . ?
O1 Fe1 1.780(2) 8_565 ?
O1A Fe1 1.67(2) 8_565 ?
N1 C1 1.377(6) . ?
N1 C4 1.383(7) . ?
N2 C5 1.328(6) . ?
N2 C6 1.439(6) . ?
N7 C29 1.313(6) . ?
N7 C28 1.427(6) . ?
N8 C33 1.359(6) . ?
N8 C30 1.384(6) . ?
C1 C2 1.398(7) . ?
C1 C34 1.525(7) . ?
C2 C3 1.434(7) . ?
C2 H2 0.9600 . ?
C3 C4 1.410(7) . ?
C3 H3 0.9600 . ?
C4 C5 1.421(7) . ?
C5 H5 0.9600 . ?
C6 C7 1.382(7) . ?
C6 C6 1.395(10) 8_565 ?
C7 C8 1.377(7) . ?
C7 H7 0.9600 . ?
C8 C8 1.369(11) 8_565 ?
C8 H8 0.9601 . ?
C26 C27 1.361(7) . ?
C26 C26 1.397(11) 8_565 ?
C26 H26 0.9601 . ?
C27 C28 1.375(6) . ?
C27 H27 0.9500 . ?
C28 C28 1.427(10) 8_565 ?
C29 C30 1.383(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.406(7) . ?
C31 C32 1.360(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(7) . ?
C32 H32 0.9599 . ?
C33 C34 1.532(7) . ?
C34 C35 1.529(7) . ?
C34 C36 1.541(7) . ?
C35 H35A 0.9599 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9599 . ?
C36 H36C 0.9601 . ?
C1A Cl2 1.699(9) . ?
C1A Cl1 1.708(9) . ?
C1B Cl2B 1.709(9) 8_565 ?
C1B Cl2B 1.709(9) . ?
C1B Cl1B 1.714(10) . ?
Cl2B Cl2B 2.07(2) 8_565 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 Fe1 O1 O1A -113(3) . . . . ?
N1 Fe1 O1 O1A 157(3) . . . . ?
N2 Fe1 O1 O1A 75(3) . . . . ?
N7 Fe1 O1 O1A -28(3) . . . . ?
O1A Fe1 O1 Fe1 -22(3) . . . 8_565 ?
N8 Fe1 O1 Fe1 -135.3(3) . . . 8_565 ?
N1 Fe1 O1 Fe1 134.8(3) . . . 8_565 ?
N2 Fe1 O1 Fe1 52.9(3) . . . 8_565 ?
N7 Fe1 O1 Fe1 -50.7(4) . . . 8_565 ?
Fe1 O1 O1A Fe1 159(3) 8_565 . . . ?
Fe1 O1 O1A Fe1 -159(3) . . . 8_565 ?
N8 Fe1 O1A O1 92(3) . . . . ?
N1 Fe1 O1A O1 -44(6) . . . . ?
N2 Fe1 O1A O1 -110(2) . . . . ?
N7 Fe1 O1A O1 150(3) . . . . ?
O1 Fe1 O1A Fe1 32(4) . . . 8_565 ?
N8 Fe1 O1A Fe1 124(6) . . . 8_565 ?
N1 Fe1 O1A Fe1 -11(10) . . . 8_565 ?
N2 Fe1 O1A Fe1 -78(6) . . . 8_565 ?
N7 Fe1 O1A Fe1 -177(7) . . . 8_565 ?
O1A Fe1 N1 C1 126(4) . . . . ?
O1 Fe1 N1 C1 95.5(5) . . . . ?
N8 Fe1 N1 C1 -17.7(5) . . . . ?
N2 Fe1 N1 C1 -164.6(5) . . . . ?
N7 Fe1 N1 C1 -75.8(6) . . . . ?
O1A Fe1 N1 C4 -71(4) . . . . ?
O1 Fe1 N1 C4 -101.3(4) . . . . ?
N8 Fe1 N1 C4 145.4(4) . . . . ?
N2 Fe1 N1 C4 -1.4(4) . . . . ?
N7 Fe1 N1 C4 87.4(5) . . . . ?
O1A Fe1 N2 C5 152(2) . . . . ?
O1 Fe1 N2 C5 110.5(4) . . . . ?
N8 Fe1 N2 C5 -57.8(4) . . . . ?
N1 Fe1 N2 C5 0.7(3) . . . . ?
N7 Fe1 N2 C5 -141.3(3) . . . . ?
O1A Fe1 N2 C6 -35(2) . . . . ?
O1 Fe1 N2 C6 -75.6(4) . . . . ?
N8 Fe1 N2 C6 116.1(4) . . . . ?
N1 Fe1 N2 C6 174.6(4) . . . . ?
N7 Fe1 N2 C6 32.6(4) . . . . ?
O1A Fe1 N7 C29 -138(2) . . . . ?
O1 Fe1 N7 C29 -117.7(4) . . . . ?
N8 Fe1 N7 C29 -4.8(3) . . . . ?
N1 Fe1 N7 C29 53.9(5) . . . . ?
N2 Fe1 N7 C29 135.3(3) . . . . ?
O1A Fe1 N7 C28 50(2) . . . . ?
O1 Fe1 N7 C28 70.8(5) . . . . ?
N8 Fe1 N7 C28 -176.3(5) . . . . ?
N1 Fe1 N7 C28 -117.6(5) . . . . ?
N2 Fe1 N7 C28 -36.1(4) . . . . ?
O1A Fe1 N8 C33 -144(3) . . . . ?
O1 Fe1 N8 C33 -95.3(5) . . . . ?
N1 Fe1 N8 C33 14.7(5) . . . . ?
N2 Fe1 N8 C33 72.2(5) . . . . ?
N7 Fe1 N8 C33 163.0(5) . . . . ?
O1A Fe1 N8 C30 59(3) . . . . ?
O1 Fe1 N8 C30 107.8(4) . . . . ?
N1 Fe1 N8 C30 -142.3(4) . . . . ?
N2 Fe1 N8 C30 -84.8(4) . . . . ?
N7 Fe1 N8 C30 6.0(4) . . . . ?
C4 N1 C1 C2 1.6(6) . . . . ?
Fe1 N1 C1 C2 165.9(4) . . . . ?
C4 N1 C1 C34 -176.4(4) . . . . ?
Fe1 N1 C1 C34 -12.1(7) . . . . ?
N1 C1 C2 C3 -0.4(6) . . . . ?
C34 C1 C2 C3 177.3(5) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C1 N1 C4 C3 -2.3(6) . . . . ?
Fe1 N1 C4 C3 -169.8(3) . . . . ?
C1 N1 C4 C5 169.6(4) . . . . ?
Fe1 N1 C4 C5 2.0(6) . . . . ?
C2 C3 C4 N1 2.0(6) . . . . ?
C2 C3 C4 C5 -167.7(6) . . . . ?
C6 N2 C5 C4 -174.4(4) . . . . ?
Fe1 N2 C5 C4 0.1(6) . . . . ?
N1 C4 C5 N2 -1.3(7) . . . . ?
C3 C4 C5 N2 168.0(6) . . . . ?
C5 N2 C6 C7 64.7(6) . . . . ?
Fe1 N2 C6 C7 -109.0(5) . . . . ?
C5 N2 C6 C6 -117.3(4) . . . 8_565 ?
Fe1 N2 C6 C6 69.0(4) . . . 8_565 ?
C6 C6 C7 C8 -0.4(6) 8_565 . . . ?
N2 C6 C7 C8 177.6(5) . . . . ?
C6 C7 C8 C8 0.4(6) . . . 8_565 ?
C26 C26 C27 C28 -2.7(7) 8_565 . . . ?
C26 C27 C28 N7 -179.5(5) . . . . ?
C26 C27 C28 C28 2.7(7) . . . 8_565 ?
C29 N7 C28 C27 -51.3(7) . . . . ?
Fe1 N7 C28 C27 119.6(5) . . . . ?
C29 N7 C28 C28 126.5(4) . . . 8_565 ?
Fe1 N7 C28 C28 -62.7(5) . . . 8_565 ?
C28 N7 C29 C30 175.7(5) . . . . ?
Fe1 N7 C29 C30 2.9(6) . . . . ?
N7 C29 C30 N8 2.1(8) . . . . ?
N7 C29 C30 C31 -167.3(6) . . . . ?
C33 N8 C30 C29 -169.6(5) . . . . ?
Fe1 N8 C30 C29 -6.5(6) . . . . ?
C33 N8 C30 C31 2.4(6) . . . . ?
Fe1 N8 C30 C31 165.6(4) . . . . ?
C29 C30 C31 C32 168.2(6) . . . . ?
N8 C30 C31 C32 -1.7(6) . . . . ?
C30 C31 C32 C33 0.3(6) . . . . ?
C30 N8 C33 C32 -2.2(6) . . . . ?
Fe1 N8 C33 C32 -160.3(4) . . . . ?
C30 N8 C33 C34 175.9(5) . . . . ?
Fe1 N8 C33 C34 17.9(7) . . . . ?
C31 C32 C33 N8 1.2(6) . . . . ?
C31 C32 C33 C34 -176.6(6) . . . . ?
N1 C1 C34 C35 -70.0(6) . . . . ?
C2 C1 C34 C35 112.5(6) . . . . ?
N1 C1 C34 C33 49.0(6) . . . . ?
C2 C1 C34 C33 -128.5(6) . . . . ?
N1 C1 C34 C36 170.2(4) . . . . ?
C2 C1 C34 C36 -7.3(8) . . . . ?
N8 C33 C34 C1 -52.0(6) . . . . ?
C32 C33 C34 C1 125.7(6) . . . . ?
N8 C33 C34 C35 67.1(6) . . . . ?
C32 C33 C34 C35 -115.3(7) . . . . ?
N8 C33 C34 C36 -173.6(4) . . . . ?
C32 C33 C34 C36 4.1(9) . . . . ?
Cl1B C1B Cl2B Cl2B -106.1(9) . . . 8_565 ?
