#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:09:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179679 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/01/7000135.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_7000135
loop_
_publ_author_name
'Bucher, Christophe'
'Devillers, Charles H.'
'Moutet, Jean-Claude'
'Pécaut, Jacques'
'Royal, Guy'
'Saint-Aman, Eric'
'Thomas, Fabrice'
_publ_section_title
;
 Calix[4]phyrin based redox architectures: towards new molecular tools
 for electrochemical sensing.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3620
_journal_page_last               3631
_journal_paper_doi               10.1039/b507144e
_journal_year                    2005
_chemical_formula_sum            'C46 H42 Cl6 Fe2 N4'
_chemical_formula_weight         975.24
_chemical_name_common            'Calix(4)phyrine (2)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 112.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.671(3)
_cell_length_b                   11.944(2)
_cell_length_c                   15.545(3)
_cell_measurement_reflns_used    940
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.7795
_cell_measurement_theta_min      3.6935
_cell_volume                     2177.9(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13871
_diffrn_reflns_theta_full        28.90
_diffrn_reflns_theta_max         28.90
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.027(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         8981
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0630P)²+0.3135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                7829
_reflns_number_total             8981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507144e.txt
_cod_data_source_block           struc_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        2178.1(8)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7000135
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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 0.69488(4) 0.64160(4) 0.51568(3) 0.03422(11) Uani 1 1 d . . .
Fe2 Fe -0.00447(4) 1.23242(4) 0.75789(3) 0.04275(13) Uani 1 1 d . . .
N1 N 0.5565(2) 0.8872(3) 0.7523(2) 0.0424(7) Uani 1 1 d . . .
N2 N 0.4037(2) 0.7266(2) 0.66589(19) 0.0381(6) Uani 1 1 d . . .
H2N H 0.4124 0.7813 0.7040 0.046 Uiso 1 1 calc R . .
N3 N 0.2217(2) 0.8470(2) 0.7252(2) 0.0385(6) Uani 1 1 d . . .
N4 N 0.3658(2) 1.0173(3) 0.7999(2) 0.0422(7) Uani 1 1 d . . .
H4N H 0.3648 0.9478 0.7850 0.051 Uiso 1 1 calc R . .
C1 C 0.5975(3) 0.9829(3) 0.7925(2) 0.0429(8) Uani 1 1 d . . .
C2 C 0.6593(3) 1.0399(3) 0.7459(3) 0.0464(8) Uani 1 1 d . . .
H2 H 0.6953 1.1090 0.7619 0.056 Uiso 1 1 calc R . .
C3 C 0.6556(3) 0.9740(3) 0.6737(2) 0.0398(7) Uani 1 1 d . . .
H3 H 0.6883 0.9894 0.6306 0.048 Uiso 1 1 calc R . .
C4 C 0.5907(3) 0.8750(3) 0.6768(2) 0.0365(7) Uani 1 1 d . . .
C5 C 0.5580(3) 0.7860(3) 0.6157(2) 0.0337(6) Uani 1 1 d . . .
C6 C 0.4703(3) 0.7089(3) 0.6142(2) 0.0374(7) Uani 1 1 d . . .
C7 C 0.4285(3) 0.6114(3) 0.5641(3) 0.0500(9) Uani 1 1 d . . .
H7 H 0.4566 0.5773 0.5233 0.060 Uiso 1 1 calc R . .
C8 C 0.3379(3) 0.5735(3) 0.5852(3) 0.0517(9) Uani 1 1 d . . .
H8 H 0.2944 0.5099 0.5611 0.062 Uiso 1 1 calc R . .
C9 C 0.3238(3) 0.6468(3) 0.6483(2) 0.0394(7) Uani 1 1 d . . .
C10 C 0.2404(3) 0.6443(3) 0.6980(3) 0.0440(7) Uani 1 1 d . . .
C11 C 0.1750(3) 0.7543(3) 0.6796(2) 0.0376(7) Uani 1 1 d . . .
C12 C 0.0614(3) 0.7740(3) 0.6154(3) 0.0450(8) Uani 1 1 d . . .
H12 H 0.0123 0.7218 0.5759 0.054 Uiso 1 1 calc R . .
C13 C 0.0388(3) 0.8846(3) 0.6234(3) 0.0416(8) Uani 1 1 d . . .
H13 H -0.0286 0.9221 0.5900 0.050 Uiso 1 1 calc R . .
C14 C 0.1384(3) 0.9317(3) 0.6927(2) 0.0346(7) Uani 1 1 d . . .
C15 C 0.1579(3) 1.0425(3) 0.7223(2) 0.0351(7) Uani 1 1 d . . .
C16 C 0.2705(3) 1.0847(3) 0.7781(2) 0.0365(7) Uani 1 1 d . . .
C17 C 0.3088(3) 1.1894(3) 0.8147(3) 0.0475(9) Uani 1 1 d . . .
H17 H 0.2637 1.2520 0.8112 0.057 Uiso 1 1 calc R . .
C18 C 0.4272(3) 1.1841(3) 0.8578(3) 0.0515(9) Uani 1 1 d . . .
H18 H 0.4751 1.2428 0.8880 0.062 Uiso 1 1 calc R . .
C19 C 0.4612(3) 1.0764(3) 0.8481(2) 0.0431(8) Uani 1 1 d . . .
C20 C 0.5781(3) 1.0220(4) 0.8790(3) 0.0511(9) Uani 1 1 d . . .
C21 C 0.3074(4) 0.6308(4) 0.8042(3) 0.0622(11) Uani 1 1 d . . .
H21A H 0.2549 0.6291 0.8353 0.093 Uiso 1 1 calc R . .
H21B H 0.3588 0.6927 0.8269 0.093 Uiso 1 1 calc R . .
H21C H 0.3500 0.5622 0.8159 0.093 Uiso 1 1 calc R . .
C22 C 0.1590(4) 0.5453(3) 0.6619(4) 0.0676(13) Uani 1 1 d . . .
H22A H 0.1174 0.5536 0.5963 0.101 Uiso 1 1 calc R . .
H22B H 0.1067 0.5431 0.6933 0.101 Uiso 1 1 calc R . .
H22C H 0.2020 0.4769 0.6736 0.101 Uiso 1 1 calc R . .
C23 C 0.5848(4) 0.9222(5) 0.9420(3) 0.0716(14) Uani 1 1 d . . .
H23A H 0.5275 0.8684 0.9089 0.107 Uiso 1 1 calc R . .
H23B H 0.5723 0.9470 0.9961 0.107 Uiso 1 1 calc R . .
H23C H 0.6588 0.8883 0.9605 0.107 Uiso 1 1 calc R . .
C24 C 0.6698(4) 1.1081(5) 0.9333(3) 0.0756(16) Uani 1 1 d . . .
H24A H 0.6567 1.1321 0.9874 0.113 Uiso 1 1 calc R . .
H24B H 0.6660 1.1716 0.8943 0.113 Uiso 1 1 calc R . .
H24C H 0.7439 1.0743 0.9520 0.113 Uiso 1 1 calc R . .
C31 C 0.6090(3) 0.7749(3) 0.5442(2) 0.0363(7) Uani 1 1 d . . .
C32 C 0.7241(3) 0.8039(3) 0.5568(3) 0.0395(7) Uani 1 1 d . . .
H32 H 0.7832 0.8312 0.6144 0.047 Uiso 1 1 calc R . .
C33 C 0.7361(4) 0.7877(3) 0.4702(3) 0.0525(10) Uani 1 1 d . . .
H33 H 0.8054 0.8017 0.4579 0.063 Uiso 1 1 calc R . .
C34 C 0.6319(4) 0.7487(4) 0.4050(3) 0.0592(12) Uani 1 1 d . . .
H34 H 0.6167 0.7298 0.3401 0.071 Uiso 1 1 calc R . .
C35 C 0.5527(3) 0.7383(3) 0.4499(2) 0.0462(8) Uani 1 1 d . . .
H35 H 0.4740 0.7113 0.4213 0.055 Uiso 1 1 calc R . .
C36 C 0.7246(4) 0.5180(3) 0.6124(3) 0.0548(10) Uani 1 1 d . . .
H36 H 0.7032 0.5192 0.6667 0.066 Uiso 1 1 calc R . .
C37 C 0.8276(3) 0.5575(3) 0.6089(3) 0.0530(9) Uani 1 1 d . . .
H37 H 0.8908 0.5908 0.6607 0.064 Uiso 1 1 calc R . .
C38 C 0.8248(3) 0.5399(3) 0.5191(3) 0.0522(9) Uani 1 1 d . . .
H38 H 0.8854 0.5591 0.4970 0.063 Uiso 1 1 calc R . .
C39 C 0.7197(4) 0.4883(3) 0.4660(3) 0.0551(10) Uani 1 1 d . . .
H39 H 0.6941 0.4662 0.4005 0.066 Uiso 1 1 calc R . .
C40 C 0.6589(4) 0.4749(3) 0.5244(3) 0.0532(10) Uani 1 1 d . . .
H40 H 0.5825 0.4424 0.5063 0.064 Uiso 1 1 calc R . .
C41 C 0.0608(3) 1.1211(3) 0.6893(2) 0.0388(7) Uani 1 1 d . . .
C42 C -0.0565(3) 1.0956(3) 0.6741(3) 0.0522(9) Uani 1 1 d . . .
H42 H -0.0845 1.0252 0.6900 0.063 Uiso 1 1 calc R . .
C43 C -0.1244(4) 1.1906(4) 0.6309(3) 0.0659(12) Uani 1 1 d . . .
H43 H -0.2071 1.1968 0.6126 0.079 Uiso 1 1 calc R . .
C44 C -0.0528(5) 1.2734(4) 0.6207(3) 0.0686(13) Uani 1 1 d . . .
H44 H -0.0771 1.3479 0.5943 0.082 Uiso 1 1 calc R . .
C45 C 0.0613(4) 1.2343(3) 0.6569(3) 0.0511(9) Uani 1 1 d . . .
H45 H 0.1285 1.2763 0.6587 0.061 Uiso 1 1 calc R . .
C46 C 0.0847(5) 1.2245(5) 0.8965(3) 0.0794(16) Uani 1 1 d . . .
H46 H 0.1517 1.1774 0.9277 0.095 Uiso 1 1 calc R . .
C47 C -0.0292(5) 1.1935(5) 0.8764(4) 0.0788(15) Uani 1 1 d . . .
H47 H -0.0556 1.1215 0.8909 0.095 Uiso 1 1 calc R . .
C48 C -0.0975(5) 1.2840(5) 0.8328(4) 0.0746(14) Uani 1 1 d . . .
H48 H -0.1809 1.2856 0.8102 0.090 Uiso 1 1 calc R . .
C49 C -0.0281(4) 1.3717(4) 0.8243(4) 0.0673(12) Uani 1 1 d . . .
H49 H -0.0541 1.4451 0.7961 0.081 Uiso 1 1 calc R . .
C50 C 0.0865(5) 1.3349(5) 0.8653(3) 0.0711(13) Uani 1 1 d . . .
H50 H 0.1545 1.3781 0.8708 0.085 Uiso 1 1 calc R . .
C101 C 1.3772(6) 1.0681(7) 1.1539(4) 0.067(2) Uani 0.710(11) 1 d P A -1
H101 H 1.4262 1.1244 1.1961 0.080 Uiso 0.710(11) 1 calc PR A -1
Cl1 Cl 1.2392(3) 1.0965(5) 1.1431(3) 0.1162(18) Uani 0.710(11) 1 d P A -1
Cl2 Cl 1.3877(2) 1.0876(4) 1.04571(18) 0.0911(11) Uani 0.710(11) 1 d P A -1
C102 C 1.3110(13) 0.9978(15) 1.1150(8) 0.23(2) Uiso 0.290(11) 1 d PD A -2
H102 H 1.2399 0.9547 1.0915 0.277 Uiso 0.290(11) 1 calc PR A -2
Cl4 Cl 1.301(3) 1.1282(15) 1.1589(10) 0.252(11) Uani 0.290(11) 1 d PD A -2
Cl5 Cl 1.3825(10) 1.008(2) 1.0402(8) 0.156(6) Uani 0.290(11) 1 d PD A -2
Cl3 Cl 1.4202(2) 0.9371(2) 1.20661(17) 0.1331(7) Uani 1 1 d D . .
C111 C 1.0141(9) 0.8060(8) 0.9149(7) 0.074(4) Uani 0.532(15) 1 d P B -1
H11A H 1.0056 0.7976 0.9747 0.088 Uiso 0.532(15) 1 calc PR B -1
C112 C 1.0440(13) 0.8023(19) 0.8537(10) 0.148(10) Uani 0.468(15) 1 d P B -2
H11B H 1.0546 0.8102 0.7948 0.178 Uiso 0.468(15) 1 calc PR B -2
Cl11 Cl 1.1396(2) 0.8817(2) 0.9362(2) 0.1615(10) Uani 1 1 d . . .
Cl12 Cl 0.8957(2) 0.86562(19) 0.8425(2) 0.1518(10) Uani 1 1 d . . .
Cl13 Cl 1.03626(17) 0.66705(17) 0.87794(16) 0.1207(6) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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'
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
C37 Fe1 C33 115.08(19) . . ?
C37 Fe1 C38 40.36(17) . . ?
C33 Fe1 C38 102.19(16) . . ?
C37 Fe1 C32 104.19(16) . . ?
C33 Fe1 C32 41.15(15) . . ?
C38 Fe1 C32 120.89(16) . . ?
C37 Fe1 C36 40.57(17) . . ?
C33 Fe1 C36 151.92(19) . . ?
C38 Fe1 C36 67.99(17) . . ?
C32 Fe1 C36 119.89(17) . . ?
C37 Fe1 C34 150.01(19) . . ?
C33 Fe1 C34 40.36(19) . . ?
C38 Fe1 C34 116.78(17) . . ?
C32 Fe1 C34 68.60(17) . . ?
C36 Fe1 C34 167.6(2) . . ?
C37 Fe1 C39 67.88(18) . . ?
C33 Fe1 C39 122.65(15) . . ?
C38 Fe1 C39 40.52(18) . . ?
C32 Fe1 C39 158.78(16) . . ?
C36 Fe1 C39 67.69(18) . . ?
C34 Fe1 C39 107.87(18) . . ?
C37 Fe1 C35 165.75(15) . . ?
C33 Fe1 C35 68.62(18) . . ?
C38 Fe1 C35 153.89(16) . . ?
C32 Fe1 C35 69.01(16) . . ?
C36 Fe1 C35 131.01(17) . . ?
C34 Fe1 C35 40.70(16) . . ?
C39 Fe1 C35 122.85(17) . . ?
C37 Fe1 C40 67.50(17) . . ?
C33 Fe1 C40 161.74(17) . . ?
C38 Fe1 C40 67.48(17) . . ?
C32 Fe1 C40 157.07(15) . . ?
C36 Fe1 C40 40.03(17) . . ?
C34 Fe1 C40 129.34(19) . . ?
C39 Fe1 C40 39.92(18) . . ?
C35 Fe1 C40 113.69(17) . . ?
C37 Fe1 C31 126.21(15) . . ?
C33 Fe1 C31 68.76(14) . . ?
C38 Fe1 C31 160.35(15) . . ?
C32 Fe1 C31 41.06(13) . . ?
C36 Fe1 C31 111.41(15) . . ?
C34 Fe1 C31 68.26(14) . . ?
C39 Fe1 C31 158.89(16) . . ?
C35 Fe1 C31 40.69(14) . . ?
C40 Fe1 C31 125.65(16) . . ?
C46 Fe2 C47 40.5(2) . . ?
C46 Fe2 C45 126.6(2) . . ?
C47 Fe2 C45 161.4(2) . . ?
C46 Fe2 C42 124.0(2) . . ?
C47 Fe2 C42 105.8(2) . . ?
C45 Fe2 C42 69.13(18) . . ?
C46 Fe2 C49 68.2(2) . . ?
C47 Fe2 C49 68.0(2) . . ?
C45 Fe2 C49 124.2(2) . . ?
C42 Fe2 C49 154.70(18) . . ?
C46 Fe2 C50 40.6(2) . . ?
C47 Fe2 C50 68.2(2) . . ?
C45 Fe2 C50 110.8(2) . . ?
C42 Fe2 C50 161.9(2) . . ?
C49 Fe2 C50 40.7(2) . . ?
C46 Fe2 C48 67.4(2) . . ?
C47 Fe2 C48 39.9(2) . . ?
C45 Fe2 C48 158.4(2) . . ?
C42 Fe2 C48 119.3(2) . . ?
C49 Fe2 C48 40.3(2) . . ?
C50 Fe2 C48 67.8(2) . . ?
C46 Fe2 C44 161.8(3) . . ?
C47 Fe2 C44 155.7(2) . . ?
C45 Fe2 C44 40.66(19) . . ?
C42 Fe2 C44 68.18(19) . . ?
C49 Fe2 C44 106.81(19) . . ?
C50 Fe2 C44 124.4(2) . . ?
C48 Fe2 C44 120.9(2) . . ?
C46 Fe2 C43 158.2(3) . . ?
C47 Fe2 C43 120.3(2) . . ?
C45 Fe2 C43 68.30(19) . . ?
C42 Fe2 C43 40.96(17) . . ?
C49 Fe2 C43 119.33(19) . . ?
C50 Fe2 C43 156.9(2) . . ?
C48 Fe2 C43 104.2(2) . . ?
C44 Fe2 C43 39.8(2) . . ?
C46 Fe2 C41 110.44(17) . . ?
C47 Fe2 C41 123.34(18) . . ?
C45 Fe2 C41 41.23(15) . . ?
C42 Fe2 C41 41.28(15) . . ?
C49 Fe2 C41 162.18(18) . . ?
C50 Fe2 C41 126.66(18) . . ?
C48 Fe2 C41 157.00(19) . . ?
C44 Fe2 C41 68.62(15) . . ?
C43 Fe2 C41 68.93(15) . . ?
C1 N1 C4 107.3(3) . . ?
C9 N2 C6 110.6(3) . . ?
C11 N3 C14 106.6(3) . . ?
C19 N4 C16 110.3(3) . . ?
N1 C1 C2 111.7(3) . . ?
N1 C1 C20 121.3(3) . . ?
C2 C1 C20 127.1(3) . . ?
C3 C2 C1 106.8(3) . . ?
C2 C3 C4 106.7(3) . . ?
C5 C4 N1 123.2(3) . . ?
C5 C4 C3 129.1(3) . . ?
N1 C4 C3 107.5(3) . . ?
C4 C5 C6 122.2(3) . . ?
C4 C5 C31 118.7(3) . . ?
C6 C5 C31 118.9(3) . . ?
N2 C6 C7 105.5(3) . . ?
N2 C6 C5 122.0(3) . . ?
C7 C6 C5 132.4(3) . . ?
C8 C7 C6 108.4(3) . . ?
C9 C8 C7 107.7(3) . . ?
N2 C9 C8 107.8(3) . . ?
N2 C9 C10 121.6(3) . . ?
C8 C9 C10 130.5(3) . . ?
C11 C10 C9 108.6(3) . . ?
C11 C10 C22 110.8(3) . . ?
C9 C10 C22 109.2(3) . . ?
C11 C10 C21 109.3(3) . . ?
C9 C10 C21 109.5(3) . . ?
C22 C10 C21 109.4(4) . . ?
N3 C11 C12 111.3(3) . . ?
N3 C11 C10 121.3(3) . . ?
C12 C11 C10 127.4(3) . . ?
C13 C12 C11 106.6(3) . . ?
C12 C13 C14 107.1(3) . . ?
C15 C14 N3 123.2(3) . . ?
C15 C14 C13 128.3(3) . . ?
N3 C14 C13 108.4(3) . . ?
C14 C15 C16 122.6(3) . . ?
C14 C15 C41 118.0(3) . . ?
C16 C15 C41 119.2(3) . . ?
N4 C16 C17 106.7(3) . . ?
N4 C16 C15 121.0(3) . . ?
C17 C16 C15 132.2(3) . . ?
C16 C17 C18 107.6(3) . . ?
C19 C18 C17 108.2(3) . . ?
N4 C19 C18 107.2(3) . . ?
N4 C19 C20 120.7(3) . . ?
C18 C19 C20 132.1(3) . . ?
C19 C20 C23 110.5(4) . . ?
C19 C20 C1 108.3(3) . . ?
C23 C20 C1 109.7(3) . . ?
C19 C20 C24 109.3(4) . . ?
C23 C20 C24 108.9(4) . . ?
C1 C20 C24 110.3(3) . . ?
C35 C31 C32 107.5(3) . . ?
C35 C31 C5 127.0(3) . . ?
C32 C31 C5 125.5(3) . . ?
C35 C31 Fe1 69.23(19) . . ?
C32 C31 Fe1 68.06(18) . . ?
C5 C31 Fe1 129.9(2) . . ?
C33 C32 C31 107.7(3) . . ?
C33 C32 Fe1 69.2(2) . . ?
C31 C32 Fe1 70.88(19) . . ?
C34 C33 C32 108.6(3) . . ?
C34 C33 Fe1 70.7(2) . . ?
C32 C33 Fe1 69.7(2) . . ?
C33 C34 C35 108.6(3) . . ?
C33 C34 Fe1 68.9(2) . . ?
C35 C34 Fe1 70.0(2) . . ?
C34 C35 C31 107.6(4) . . ?
C34 C35 Fe1 69.3(2) . . ?
C31 C35 Fe1 70.08(19) . . ?
C40 C36 C37 107.6(4) . . ?
C40 C36 Fe1 70.8(2) . . ?
C37 C36 Fe1 69.2(2) . . ?
C38 C37 C36 108.3(4) . . ?
C38 C37 Fe1 70.0(2) . . ?
C36 C37 Fe1 70.3(2) . . ?
C37 C38 C39 108.2(4) . . ?
C37 C38 Fe1 69.6(2) . . ?
C39 C38 Fe1 70.8(2) . . ?
C40 C39 C38 107.3(4) . . ?
C40 C39 Fe1 70.1(2) . . ?
C38 C39 Fe1 68.7(2) . . ?
C36 C40 C39 108.7(4) . . ?
C36 C40 Fe1 69.2(2) . . ?
C39 C40 Fe1 70.0(2) . . ?
C45 C41 C42 106.2(3) . . ?
C45 C41 C15 127.2(3) . . ?
C42 C41 C15 126.3(3) . . ?
C45 C41 Fe2 68.39(19) . . ?
C42 C41 Fe2 68.4(2) . . ?
C15 C41 Fe2 132.4(2) . . ?
C43 C42 C41 108.0(4) . . ?
C43 C42 Fe2 69.8(2) . . ?
C41 C42 Fe2 70.3(2) . . ?
C44 C43 C42 108.4(4) . . ?
C44 C43 Fe2 70.0(3) . . ?
C42 C43 Fe2 69.2(2) . . ?
C43 C44 C45 109.4(4) . . ?
C43 C44 Fe2 70.2(3) . . ?
C45 C44 Fe2 69.4(2) . . ?
C44 C45 C41 108.0(4) . . ?
C44 C45 Fe2 69.9(2) . . ?
C41 C45 Fe2 70.39(19) . . ?
C47 C46 C50 108.6(5) . . ?
C47 C46 Fe2 70.3(3) . . ?
C50 C46 Fe2 70.4(3) . . ?
C48 C47 C46 107.6(5) . . ?
C48 C47 Fe2 70.2(3) . . ?
C46 C47 Fe2 69.2(3) . . ?
C47 C48 C49 109.2(5) . . ?
C47 C48 Fe2 69.9(3) . . ?
C49 C48 Fe2 69.8(3) . . ?
C48 C49 C50 107.3(5) . . ?
C48 C49 Fe2 69.9(3) . . ?
C50 C49 Fe2 69.7(3) . . ?
C46 C50 C49 107.3(5) . . ?
C46 C50 Fe2 69.0(3) . . ?
C49 C50 Fe2 69.6(3) . . ?
Cl1 C101 Cl2 108.8(4) . . ?
Cl1 C101 Cl3 110.2(4) . . ?
Cl2 C101 Cl3 116.3(5) . . ?
Cl3 C102 Cl4 102.1(10) . . ?
Cl3 C102 Cl5 97.0(8) . . ?
Cl4 C102 Cl5 110.0(14) . . ?
C102 Cl3 C101 39.6(7) . . ?
Cl12 C111 Cl11 115.5(6) . . ?
Cl12 C111 Cl13 112.8(5) . . ?
Cl11 C111 Cl13 107.1(6) . . ?
Cl13 C112 Cl11 117.4(6) . . ?
Cl13 C112 Cl12 104.8(9) . . ?
Cl11 C112 Cl12 103.8(10) . . ?
C112 Cl11 C111 39.1(5) . . ?
C111 Cl12 C112 35.7(5) . . ?
C112 Cl13 C111 38.3(5) . . ?
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 C37 2.024(4) . ?
Fe1 C33 2.024(4) . ?
Fe1 C38 2.030(4) . ?
Fe1 C32 2.031(3) . ?
Fe1 C36 2.038(4) . ?
Fe1 C34 2.048(4) . ?
Fe1 C39 2.057(4) . ?
Fe1 C35 2.057(4) . ?
Fe1 C40 2.059(4) . ?
Fe1 C31 2.069(3) . ?
Fe2 C46 2.022(5) . ?
Fe2 C47 2.037(5) . ?
Fe2 C45 2.037(4) . ?
Fe2 C42 2.037(4) . ?
Fe2 C49 2.038(4) . ?
Fe2 C50 2.040(5) . ?
Fe2 C48 2.040(5) . ?
Fe2 C44 2.043(4) . ?
Fe2 C43 2.046(5) . ?
Fe2 C41 2.064(3) . ?
N1 C1 1.311(5) . ?
N1 C4 1.405(4) . ?
N2 C9 1.342(4) . ?
N2 C6 1.384(4) . ?
N3 C11 1.327(4) . ?
N3 C14 1.410(4) . ?
N4 C19 1.355(4) . ?
N4 C16 1.383(4) . ?
C1 C2 1.426(5) . ?
C1 C20 1.529(5) . ?
C2 C3 1.357(5) . ?
C3 C4 1.451(5) . ?
C4 C5 1.381(5) . ?
C5 C6 1.437(5) . ?
C5 C31 1.488(4) . ?
C6 C7 1.391(5) . ?
C7 C8 1.384(5) . ?
C8 C9 1.377(5) . ?
C9 C10 1.528(4) . ?
C10 C11 1.522(5) . ?
C10 C22 1.529(5) . ?
C10 C21 1.552(6) . ?
C11 C12 1.427(5) . ?
C12 C13 1.367(5) . ?
C13 C14 1.429(5) . ?
C14 C15 1.392(5) . ?
C15 C16 1.451(5) . ?
C15 C41 1.477(5) . ?
C16 C17 1.385(5) . ?
C17 C18 1.394(6) . ?
C18 C19 1.383(5) . ?
C19 C20 1.519(5) . ?
C20 C23 1.524(7) . ?
C20 C24 1.543(6) . ?
C31 C35 1.435(5) . ?
C31 C32 1.438(5) . ?
C32 C33 1.425(5) . ?
C33 C34 1.405(7) . ?
C34 C35 1.428(6) . ?
C36 C40 1.402(6) . ?
C36 C37 1.408(6) . ?
C37 C38 1.398(6) . ?
C38 C39 1.415(6) . ?
C39 C40 1.405(6) . ?
C41 C45 1.444(5) . ?
C41 C42 1.446(5) . ?
C42 C43 1.429(6) . ?
C43 C44 1.392(7) . ?
C44 C45 1.417(6) . ?
C46 C47 1.405(8) . ?
C46 C50 1.408(8) . ?
C47 C48 1.390(8) . ?
C48 C49 1.406(7) . ?
C49 C50 1.418(7) . ?
C101 Cl1 1.725(8) . ?
C101 Cl2 1.752(7) . ?
C101 Cl3 1.754(9) . ?
C102 Cl3 1.725(10) . ?
C102 Cl4 1.725(10) . ?
C102 Cl5 1.728(10) . ?
C111 Cl12 1.658(11) . ?
C111 Cl11 1.749(11) . ?
C111 Cl13 1.813(11) . ?
C112 Cl13 1.67(2) . ?
C112 Cl11 1.68(2) . ?
C112 Cl12 1.970(12) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N N1 0.86 2.11 2.695(4) 124.6 .
N4 H4N N3 0.86 2.08 2.686(4) 127.0 .
