#------------------------------------------------------------------------------
#$Date: 2021-10-29 05:31:07 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/37/7243799.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_7243799
loop_
_publ_author_name
'Oulmidi, Afaf'
'Radi, Smaail'
'Idir, Abderrazak'
'Zyad, Abdelmajid'
'Kabach, Imad'
'Nhiri, Mohamed'
'Robeyns, Koen'
'Rotaru, Aurelian'
'Garcia, Yann'
_publ_section_title
;
 Synthesis and cytotoxicity against tumor cells of pincer N-heterocyclic
 ligands and their transition metal complexes
;
_journal_issue                   55
_journal_name_full               'RSC Advances'
_journal_page_first              34742
_journal_page_last               34753
_journal_paper_doi               10.1039/D1RA05918A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C38 H42 Fe N10 O8, 2(Cl O4), 0.791(O)'
_chemical_formula_sum            'C38 H42 Cl2 Fe N10 O16.79'
_chemical_formula_weight         1034.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-27 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.200(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3475(3)
_cell_length_b                   25.7510(6)
_cell_length_c                   13.6655(4)
_cell_measurement_reflns_used    10452
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.0490
_cell_measurement_theta_min      2.8090
_cell_volume                     4605.2(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       MAR
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '150 images, ΔΦ 1.2° '
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30251
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.243
_diffrn_reflns_theta_min         2.794
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       plate
_exptl_crystal_F_000             2137
_exptl_crystal_recrystallization_method
'diffusion of ether in nitromethane solution'
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         8298
_refine_ls_number_restraints     710
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0770P)²+2.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5970
_reflns_number_total             8298
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra05918a2.cif
_cod_data_source_block           yg_B1M10
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243799
_shelx_shelxl_version_number     2014/7
_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.77026(3) 0.31208(2) 0.81296(4) 0.05752(18) Uani 1 1 d . . . . .
N2 N 0.61265(19) 0.29426(11) 0.7682(2) 0.0576(6) Uani 1 1 d . . . . .
C3 C 0.5399(2) 0.32527(14) 0.7007(3) 0.0640(9) Uani 1 1 d . . . . .
C4 C 0.4374(3) 0.31356(17) 0.6630(3) 0.0806(11) Uani 1 1 d . . . . .
H4 H 0.3882 0.3349 0.6138 0.097 Uiso 1 1 calc R U . . .
C5 C 0.4109(3) 0.26896(19) 0.7009(3) 0.0851(12) Uani 1 1 d . . . . .
H5 H 0.3423 0.2602 0.6781 0.102 Uiso 1 1 calc R U . . .
C6 C 0.4850(2) 0.23704(16) 0.7726(3) 0.0718(10) Uani 1 1 d . . . . .
H6 H 0.4677 0.2075 0.8005 0.086 Uiso 1 1 calc R U . . .
C7 C 0.5848(2) 0.25084(14) 0.8006(3) 0.0594(8) Uani 1 1 d . . . . .
N8 N 0.5794(2) 0.36943(12) 0.6705(2) 0.0685(8) Uani 1 1 d . . . . .
N9 N 0.6824(2) 0.36934(12) 0.6963(2) 0.0676(7) Uani 1 1 d . . . . .
C10 C 0.7014(3) 0.41488(17) 0.6634(3) 0.0782(10) Uani 1 1 d . . . . .
C11 C 0.6123(4) 0.44449(18) 0.6187(4) 0.0955(13) Uani 1 1 d . . . . .
H11 H 0.6065 0.4777 0.5901 0.115 Uiso 1 1 calc R U . . .
C12 C 0.5352(3) 0.41558(17) 0.6248(3) 0.0857(12) Uani 1 1 d . . . . .
C13 C 0.4247(3) 0.4302(2) 0.5959(4) 0.1102(17) Uani 1 1 d . . . . .
H13A H 0.3813 0.4115 0.5330 0.165 Uiso 1 1 calc R U . . .
H13B H 0.4160 0.4669 0.5820 0.165 Uiso 1 1 calc R U . . .
H13C H 0.4068 0.4217 0.6544 0.165 Uiso 1 1 calc R U . . .
C14 C 0.8081(4) 0.42606(19) 0.6794(4) 0.0908(13) Uani 1 1 d . . . . .
O15 O 0.8781(2) 0.39773(14) 0.7229(3) 0.1039(10) Uani 1 1 d . . . . .
O16 O 0.8115(3) 0.47061(15) 0.6345(4) 0.1392(15) Uani 1 1 d D . . . .
C17 C 0.9076(15) 0.5024(11) 0.6762(18) 0.155(12) Uani 0.335(14) 1 d D U P A 8
H17A H 0.8963 0.5395 0.6766 0.186 Uiso 0.335(14) 1 calc R U P A 8
H17B H 0.9588 0.4906 0.7445 0.186 Uiso 0.335(14) 1 calc R U P A 8
C18 C 0.9234(19) 0.4839(12) 0.5823(19) 0.150(10) Uani 0.335(14) 1 d D U P A 8
H18A H 0.9499 0.4491 0.5952 0.225 Uiso 0.335(14) 1 calc R U P A 8
H18B H 0.9711 0.5062 0.5701 0.225 Uiso 0.335(14) 1 calc R U P A 8
H18C H 0.8594 0.4842 0.5204 0.225 Uiso 0.335(14) 1 calc R U P A 8
C17B C 0.9138(7) 0.4838(5) 0.6358(13) 0.123(4) Uani 0.665(14) 1 d D U P A 9
H17C H 0.9631 0.4902 0.7087 0.148 Uiso 0.665(14) 1 calc R U P A 9
H17D H 0.9385 0.4556 0.6059 0.148 Uiso 0.665(14) 1 calc R U P A 9
C18B C 0.8985(8) 0.5308(4) 0.5703(8) 0.133(4) Uani 0.665(14) 1 d D U P A 9
H18D H 0.9635 0.5437 0.5767 0.199 Uiso 0.665(14) 1 calc R U P A 9
H18E H 0.8650 0.5568 0.5947 0.199 Uiso 0.665(14) 1 calc R U P A 9
H18F H 0.8570 0.5227 0.4966 0.199 Uiso 0.665(14) 1 calc R U P A 9
N19 N 0.66845(19) 0.22031(11) 0.8679(2) 0.0571(6) Uani 1 1 d . . . . .
N20 N 0.76017(18) 0.24558(10) 0.9177(2) 0.0550(6) Uani 1 1 d . . . . .
C21 C 0.8250(2) 0.20760(14) 0.9730(3) 0.0600(8) Uani 1 1 d . . . . .
C22 C 0.7763(3) 0.16012(15) 0.9568(3) 0.0716(10) Uani 1 1 d . . . . .
H22 H 0.8061 0.1285 0.9861 0.086 Uiso 1 1 calc R U . . .
C23 C 0.6765(3) 0.16826(15) 0.8900(3) 0.0692(9) Uani 1 1 d . . . . .
C24 C 0.5915(3) 0.12999(17) 0.8449(5) 0.1049(16) Uani 1 1 d . . . . .
H24A H 0.6193 0.0956 0.8518 0.157 Uiso 1 1 calc R U . . .
H24B H 0.5518 0.1375 0.7705 0.157 Uiso 1 1 calc R U . . .
H24C H 0.5487 0.1322 0.8834 0.157 Uiso 1 1 calc R U . . .
C25 C 0.9324(3) 0.22062(18) 1.0453(3) 0.0684(10) Uani 1 1 d . . . . .
O26 O 0.9619(2) 0.26218(12) 1.0839(2) 0.0788(7) Uani 1 1 d . . . . .
O27 O 0.9891(2) 0.17772(12) 1.0622(2) 0.0934(9) Uani 1 1 d D . . . .
C28 C 1.0927(6) 0.1775(7) 1.1516(10) 0.116(5) Uani 0.65(2) 1 d D U P B 6
H28A H 1.1204 0.2124 1.1662 0.139 Uiso 0.65(2) 1 calc R U P B 6
H28B H 1.0902 0.1635 1.2163 0.139 Uiso 0.65(2) 1 calc R U P B 6
C29 C 1.1564(6) 0.1440(5) 1.1146(11) 0.108(4) Uani 0.65(2) 1 d D U P B 6
H29A H 1.1301 0.1092 1.1043 0.162 Uiso 0.65(2) 1 calc R U P B 6
H29B H 1.2256 0.1440 1.1677 0.162 Uiso 0.65(2) 1 calc R U P B 6
H29C H 1.1545 0.1572 1.0482 0.162 Uiso 0.65(2) 1 calc R U P B 6
C28B C 1.1008(6) 0.1891(6) 1.1232(16) 0.070(5) Uani 0.35(2) 1 d D U P B 7
H28C H 1.1321 0.2009 1.0763 0.084 Uiso 0.35(2) 1 calc R U P B 7
H28D H 1.1127 0.2144 1.1795 0.084 Uiso 0.35(2) 1 calc R U P B 7
C29B C 1.138(3) 0.1364(9) 1.168(3) 0.164(12) Uani 0.35(2) 1 d D U P B 7
H29D H 1.1130 0.1112 1.1108 0.246 Uiso 0.35(2) 1 calc R U P B 7
H29E H 1.1126 0.1280 1.2209 0.246 Uiso 0.35(2) 1 calc R U P B 7
H29F H 1.2110 0.1360 1.1996 0.246 Uiso 0.35(2) 1 calc R U P B 7
N32 N 0.92982(19) 0.29777(11) 0.8624(2) 0.0562(6) Uani 1 1 d . . . . .
C33 C 0.9605(2) 0.25608(14) 0.8264(3) 0.0582(8) Uani 1 1 d . . . . .
C34 C 1.0625(3) 0.24494(16) 0.8560(3) 0.0762(10) Uani 1 1 d . . . . .
H34 H 1.0830 0.2165 0.8278 0.091 Uiso 1 1 calc R U . . .
C35 C 1.1324(3) 0.27743(18) 0.9287(4) 0.0850(12) Uani 1 1 d . . . . .
H35 H 1.2017 0.2706 0.9508 0.102 Uiso 1 1 calc R U . . .
C36 C 1.1030(3) 0.31971(17) 0.9696(3) 0.0798(11) Uani 1 1 d . . . . .
H36 H 1.1508 0.3412 1.0202 0.096 Uiso 1 1 calc R U . . .
C37 C 0.9995(2) 0.32920(14) 0.9327(3) 0.0627(8) Uani 1 1 d . . . . .
N38 N 0.87885(18) 0.22550(11) 0.7559(2) 0.0579(7) Uani 1 1 d . . . . .
N39 N 0.78636(19) 0.24972(11) 0.7059(2) 0.0579(7) Uani 1 1 d . . . . .
C40 C 0.7234(2) 0.21194(15) 0.6491(3) 0.0598(8) Uani 1 1 d . . . . .
C41 C 0.7735(3) 0.16494(15) 0.6637(3) 0.0697(9) Uani 1 1 d . . . . .
H41 H 0.7452 0.1333 0.6333 0.084 Uiso 1 1 calc R U . . .
C42 C 0.8727(3) 0.17404(15) 0.7315(3) 0.0681(9) Uani 1 1 d . . . . .
C43 C 0.9592(3) 0.13639(17) 0.7773(4) 0.0985(14) Uani 1 1 d . . . . .
H43A H 0.9327 0.1016 0.7666 0.148 Uiso 1 1 calc R U . . .
H43B H 0.9959 0.1428 0.8527 0.148 Uiso 1 1 calc R U . . .
H43C H 1.0044 0.1405 0.7420 0.148 Uiso 1 1 calc R U . . .
C44 C 0.6157(3) 0.22392(17) 0.5784(3) 0.0664(9) Uani 1 1 d . . . . .
O45 O 0.5849(2) 0.26531(12) 0.5408(2) 0.0819(7) Uani 1 1 d . . . . .
O46 O 0.5598(2) 0.18158(12) 0.5630(3) 0.0976(9) Uani 1 1 d D . . . .
C47 C 0.4637(9) 0.1781(11) 0.4626(10) 0.093(7) Uani 0.313(16) 1 d D U P C 10
H47A H 0.4340 0.2122 0.4397 0.112 Uiso 0.313(16) 1 calc R U P C 10
H47B H 0.4766 0.1621 0.4050 0.112 Uiso 0.313(16) 1 calc R U P C 10
C48 C 0.3957(13) 0.1449(9) 0.494(2) 0.122(8) Uani 0.313(16) 1 d D U P C 10
H48A H 0.4215 0.1100 0.5063 0.183 Uiso 0.313(16) 1 calc R U P C 10
H48B H 0.3280 0.1451 0.4382 0.183 Uiso 0.313(16) 1 calc R U P C 10
H48C H 0.3938 0.1583 0.5592 0.183 Uiso 0.313(16) 1 calc R U P C 10
C47B C 0.4480(5) 0.1871(4) 0.4965(9) 0.096(3) Uani 0.687(16) 1 d D U P C 11
H47C H 0.4336 0.2183 0.4530 0.115 Uiso 0.687(16) 1 calc R U P C 11
H47D H 0.4103 0.1883 0.5413 0.115 Uiso 0.687(16) 1 calc R U P C 11
C48B C 0.4210(9) 0.1397(5) 0.4276(10) 0.152(5) Uani 0.687(16) 1 d D U P C 11
H48D H 0.4496 0.1422 0.3755 0.229 Uiso 0.687(16) 1 calc R U P C 11
H48E H 0.3480 0.1368 0.3916 0.229 Uiso 0.687(16) 1 calc R U P C 11
H48F H 0.4480 0.1096 0.4715 0.229 Uiso 0.687(16) 1 calc R U P C 11
N49 N 0.9552(2) 0.37068(11) 0.9659(2) 0.0667(7) Uani 1 1 d . . . . .
N50 N 0.8515(2) 0.37064(11) 0.9275(2) 0.0665(7) Uani 1 1 d . . . . .
C51 C 0.8275(3) 0.41432(15) 0.9637(3) 0.0747(10) Uani 1 1 d . . . . .
C52 C 0.9146(3) 0.44242(16) 1.0244(3) 0.0903(13) Uani 1 1 d . . . . .
H52 H 0.9170 0.4743 1.0574 0.108 Uiso 1 1 calc R U . . .
C53 C 0.9957(3) 0.41462(15) 1.0263(3) 0.0809(11) Uani 1 1 d . . . . .
C54 C 1.1058(4) 0.42736(18) 1.0804(5) 0.121(2) Uani 1 1 d . . . . .
H54A H 1.1139 0.4607 1.1142 0.181 Uiso 1 1 calc R U . . .
H54B H 1.1348 0.4282 1.0284 0.181 Uiso 1 1 calc R U . . .
H54C H 1.1399 0.4015 1.1336 0.181 Uiso 1 1 calc R U . . .
C55 C 0.7180(3) 0.42604(18) 0.9321(3) 0.0796(11) Uani 1 1 d . . . . .
O56 O 0.6526(2) 0.39396(12) 0.9006(3) 0.0938(8) Uani 1 1 d . . . . .
O57 O 0.7039(2) 0.47591(12) 0.9376(3) 0.1164(12) Uani 1 1 d D . . . .
C58 C 0.5934(6) 0.4915(6) 0.8884(18) 0.105(5) Uani 0.50(3) 1 d D U P D 12
H58A H 0.5591 0.4815 0.9337 0.127 Uiso 0.50(3) 1 calc R U P D 12
H58B H 0.5580 0.4760 0.8180 0.127 Uiso 0.50(3) 1 calc R U P D 12
C59 C 0.5990(17) 0.5510(6) 0.881(3) 0.160(8) Uani 0.50(3) 1 d D U P D 12
H59A H 0.5310 0.5651 0.8496 0.239 Uiso 0.50(3) 1 calc R U P D 12
H59B H 0.6352 0.5653 0.9511 0.239 Uiso 0.50(3) 1 calc R U P D 12
H59C H 0.6341 0.5598 0.8364 0.239 Uiso 0.50(3) 1 calc R U P D 12
C58B C 0.6038(10) 0.4965(7) 0.9306(16) 0.107(5) Uani 0.50(3) 1 d D U P D 13
H58C H 0.6116 0.5169 0.9931 0.128 Uiso 0.50(3) 1 calc R U P D 13
H58D H 0.5546 0.4689 0.9206 0.128 Uiso 0.50(3) 1 calc R U P D 13
C59B C 0.5743(16) 0.5305(11) 0.8293(14) 0.151(7) Uani 0.50(3) 1 d D U P D 13
H59D H 0.5097 0.5469 0.8137 0.226 Uiso 0.50(3) 1 calc R U P D 13
H59E H 0.6256 0.5566 0.8415 0.226 Uiso 0.50(3) 1 calc R U P D 13
H59F H 0.5693 0.5092 0.7697 0.226 Uiso 0.50(3) 1 calc R U P D 13
Cl61 Cl 0.7535(8) -0.0068(5) 0.7096(10) 0.133(4) Uani 0.209(7) 1 d D U P E 1
O62 O 0.6511(11) -0.0105(14) 0.685(3) 0.230(12) Uani 0.209(7) 1 d D U P E 1
O63 O 0.770(2) 0.0397(7) 0.670(2) 0.171(9) Uani 0.209(7) 1 d D U P E 1
O64 O 0.780(3) -0.0447(9) 0.658(2) 0.235(12) Uani 0.209(7) 1 d D U P E 1
O65 O 0.807(2) -0.0107(13) 0.8147(12) 0.216(11) Uani 0.209(7) 1 d D U P E 1
Cl6B Cl 0.7404(2) 0.01334(11) 0.7447(3) 0.1179(9) Uani 0.791(7) 1 d D U P E 2
O62B O 0.6984(8) -0.0353(2) 0.7278(9) 0.229(4) Uani 0.791(7) 1 d D U P E 2
O63B O 0.6781(7) 0.0467(3) 0.6658(6) 0.198(4) Uani 0.791(7) 1 d D U P E 2
O64B O 0.8318(6) 0.0105(5) 0.7391(11) 0.282(5) Uani 0.791(7) 1 d D U P E 2
O65B O 0.7519(8) 0.0308(4) 0.8399(6) 0.293(6) Uani 0.791(7) 1 d D U P E 2
Cl71 Cl 0.2773(5) 0.3370(3) 0.3338(5) 0.105(2) Uani 0.539(10) 1 d D U P F 3
O72 O 0.3523(10) 0.3676(5) 0.3290(14) 0.208(6) Uani 0.539(10) 1 d D U P F 3
O73 O 0.3195(10) 0.2941(5) 0.3976(10) 0.213(6) Uani 0.539(10) 1 d D U P F 3
O74 O 0.2184(10) 0.3170(5) 0.2361(7) 0.193(5) Uani 0.539(10) 1 d D U P F 3
O75 O 0.2188(8) 0.3590(5) 0.3779(12) 0.199(6) Uani 0.539(10) 1 d D U P F 3
Cl7B Cl 0.2844(5) 0.3287(3) 0.3198(6) 0.0859(15) Uani 0.461(10) 1 d D U P F 4
O72B O 0.3793(5) 0.3406(5) 0.4007(6) 0.120(4) Uani 0.461(10) 1 d D U P F 4
O73B O 0.2704(8) 0.2758(3) 0.3178(12) 0.141(5) Uani 0.461(10) 1 d D U P F 4
O74B O 0.2919(8) 0.3402(4) 0.2254(6) 0.127(4) Uani 0.461(10) 1 d D U P F 4
O75B O 0.2031(8) 0.3555(5) 0.3192(12) 0.156(5) Uani 0.461(10) 1 d D U P F 4
O101 O 0.8931(9) -0.0713(5) 0.6493(9) 0.296(6) Uani 0.791(7) 1 d . U P E 4
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
N32 Fe1 N2 157.61(11) . . ?
N32 Fe1 N50 72.48(11) . . ?
N2 Fe1 N50 123.74(11) . . ?
N32 Fe1 N9 125.27(11) . . ?
N2 Fe1 N9 72.89(11) . . ?
N50 Fe1 N9 92.11(12) . . ?
N32 Fe1 N39 72.54(10) . . ?
N2 Fe1 N39 92.25(10) . . ?
N50 Fe1 N39 143.97(10) . . ?
N9 Fe1 N39 101.08(11) . . ?
N32 Fe1 N20 90.42(9) . . ?
N2 Fe1 N20 71.67(10) . . ?
N50 Fe1 N20 103.08(10) . . ?
N9 Fe1 N20 144.17(10) . . ?
N39 Fe1 N20 85.50(10) . . ?
C7 N2 C3 118.5(3) . . ?
C7 N2 Fe1 121.0(2) . . ?
C3 N2 Fe1 120.3(2) . . ?
N2 C3 C4 122.6(3) . . ?
N2 C3 N8 113.0(3) . . ?
C4 C3 N8 124.4(3) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 117.1(4) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
N2 C7 C6 123.4(3) . . ?
N2 C7 N19 113.3(3) . . ?
C6 C7 N19 123.3(3) . . ?
N9 N8 C12 111.5(3) . . ?
N9 N8 C3 116.4(3) . . ?
C12 N8 C3 131.9(3) . . ?
C10 N9 N8 105.2(3) . . ?
C10 N9 Fe1 135.8(3) . . ?
N8 N9 Fe1 115.7(2) . . ?
N9 C10 C11 110.7(4) . . ?
N9 C10 C14 117.8(4) . . ?
C11 C10 C14 131.6(4) . . ?
C12 C11 C10 107.2(4) . . ?
C12 C11 H11 126.4 . . ?
C10 C11 H11 126.4 . . ?
C11 C12 N8 105.4(4) . . ?
C11 C12 C13 129.4(4) . . ?
N8 C12 C13 125.0(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O15 C14 O16 125.9(5) . . ?
O15 C14 C10 124.5(4) . . ?
O16 C14 C10 109.6(4) . . ?
C14 O16 C17B 114.7(6) . . ?
C14 O16 C17 120.3(13) . . ?
C18 C17 O16 86.4(15) . . ?
C18 C17 H17A 114.2 . . ?
O16 C17 H17A 114.2 . . ?
C18 C17 H17B 114.2 . . ?
O16 C17 H17B 114.2 . . ?
H17A C17 H17B 111.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C18B C17B O16 106.2(8) . . ?
C18B C17B H17C 110.5 . . ?
O16 C17B H17C 110.5 . . ?
C18B C17B H17D 110.5 . . ?
O16 C17B H17D 110.5 . . ?
H17C C17B H17D 108.7 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C23 N19 N20 112.2(3) . . ?
C23 N19 C7 131.3(3) . . ?
N20 N19 C7 116.4(3) . . ?
C21 N20 N19 103.6(3) . . ?
C21 N20 Fe1 133.8(2) . . ?
N19 N20 Fe1 109.93(17) . . ?
N20 C21 C22 111.4(3) . . ?
N20 C21 C25 119.8(3) . . ?
C22 C21 C25 128.6(3) . . ?
C23 C22 C21 107.2(3) . . ?
C23 C22 H22 126.4 . . ?
C21 C22 H22 126.4 . . ?
C22 C23 N19 105.6(3) . . ?
C22 C23 C24 129.2(4) . . ?
N19 C23 C24 125.2(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O26 C25 O27 125.9(3) . . ?
O26 C25 C21 125.4(3) . . ?
O27 C25 C21 108.7(4) . . ?
C25 O27 C28 118.6(7) . . ?
C25 O27 C28B 111.8(7) . . ?
C29 C28 O27 105.7(8) . . ?
C29 C28 H28A 110.6 . . ?
O27 C28 H28A 110.6 . . ?
C29 C28 H28B 110.6 . . ?
O27 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29B C28B O27 99.7(15) . . ?
C29B C28B H28C 111.8 . . ?
O27 C28B H28C 111.8 . . ?
C29B C28B H28D 111.8 . . ?
O27 C28B H28D 111.8 . . ?
H28C C28B H28D 109.6 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C33 N32 C37 119.4(3) . . ?
C33 N32 Fe1 119.8(2) . . ?
C37 N32 Fe1 120.8(2) . . ?
N32 C33 C34 122.2(3) . . ?
N32 C33 N38 113.3(3) . . ?
C34 C33 N38 124.6(3) . . ?
C35 C34 C33 117.3(4) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C36 C35 C34 121.7(3) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C37 117.2(4) . . ?
C35 C36 H36 121.4 . . ?
C37 C36 H36 121.4 . . ?
N32 C37 C36 122.1(3) . . ?
N32 C37 N49 112.7(3) . . ?
C36 C37 N49 125.2(3) . . ?
C42 N38 N39 111.7(3) . . ?
C42 N38 C33 131.5(3) . . ?
N39 N38 C33 116.7(3) . . ?
C40 N39 N38 104.1(3) . . ?
C40 N39 Fe1 132.2(2) . . ?
N38 N39 Fe1 109.76(18) . . ?
N39 C40 C41 111.5(3) . . ?
N39 C40 C44 120.2(3) . . ?
C41 C40 C44 128.3(3) . . ?
C42 C41 C40 106.5(3) . . ?
C42 C41 H41 126.7 . . ?
C40 C41 H41 126.7 . . ?
N38 C42 C41 106.2(3) . . ?
N38 C42 C43 124.8(3) . . ?
C41 C42 C43 129.0(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O45 C44 O46 125.4(3) . . ?
O45 C44 C40 125.0(4) . . ?
O46 C44 C40 109.6(3) . . ?
C44 O46 C47B 116.8(5) . . ?
C44 O46 C47 117.9(9) . . ?
C48 C47 O46 103.6(11) . . ?
C48 C47 H47A 111.0 . . ?
O46 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
O46 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O46 C47B C48B 104.1(7) . . ?
O46 C47B H47C 110.9 . . ?
C48B C47B H47C 110.9 . . ?
O46 C47B H47D 110.9 . . ?
C48B C47B H47D 110.9 . . ?
H47C C47B H47D 109.0 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
N50 N49 C53 110.9(3) . . ?
N50 N49 C37 116.2(3) . . ?
C53 N49 C37 132.7(3) . . ?
C51 N50 N49 105.4(3) . . ?
C51 N50 Fe1 136.2(3) . . ?
N49 N50 Fe1 117.6(2) . . ?
N50 C51 C52 110.9(4) . . ?
N50 C51 C55 118.0(4) . . ?
C52 C51 C55 131.1(4) . . ?
C53 C52 C51 107.0(4) . . ?
C53 C52 H52 126.5 . . ?
C51 C52 H52 126.5 . . ?
C52 C53 N49 105.8(3) . . ?
C52 C53 C54 128.6(4) . . ?
N49 C53 C54 125.6(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O56 C55 O57 125.8(4) . . ?
O56 C55 C51 123.3(4) . . ?
O57 C55 C51 110.7(4) . . ?
C55 O57 C58B 120.7(8) . . ?
C55 O57 C58 113.4(6) . . ?
O57 C58 C59 102.8(10) . . ?
O57 C58 H58A 111.2 . . ?
C59 C58 H58A 111.2 . . ?
O57 C58 H58B 111.2 . . ?
C59 C58 H58B 111.2 . . ?
H58A C58 H58B 109.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O57 C58B C59B 99.3(11) . . ?
O57 C58B H58C 111.9 . . ?
C59B C58B H58C 111.9 . . ?
O57 C58B H58D 111.9 . . ?
C59B C58B H58D 111.9 . . ?
H58C C58B H58D 109.6 . . ?
C58B C59B H59D 109.5 . . ?
C58B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C58B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
O65 Cl61 O64 110.5(11) . . ?
O65 Cl61 O62 110.8(11) . . ?
O64 Cl61 O62 108.7(11) . . ?
O65 Cl61 O63 112.1(11) . . ?
O64 Cl61 O63 106.7(10) . . ?
O62 Cl61 O63 107.9(11) . . ?
O65B Cl6B O64B 110.1(6) . . ?
O65B Cl6B O62B 110.3(7) . . ?
O64B Cl6B O62B 108.2(6) . . ?
O65B Cl6B O63B 109.6(5) . . ?
O64B Cl6B O63B 108.9(6) . . ?
O62B Cl6B O63B 109.7(5) . . ?
O75 Cl71 O74 110.5(7) . . ?
O75 Cl71 O72 115.6(8) . . ?
O74 Cl71 O72 111.0(8) . . ?
O75 Cl71 O73 104.3(8) . . ?
O74 Cl71 O73 104.6(8) . . ?
O72 Cl71 O73 110.0(8) . . ?
O75B Cl7B O74B 106.6(7) . . ?
O75B Cl7B O73B 112.8(7) . . ?
O74B Cl7B O73B 105.2(7) . . ?
O75B Cl7B O72B 116.9(8) . . ?
O74B Cl7B O72B 105.8(7) . . ?
O73B Cl7B O72B 108.6(7) . . ?
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 N32 2.137(3) . ?
Fe1 N2 2.136(3) . ?
Fe1 N50 2.142(3) . ?
Fe1 N9 2.158(3) . ?
Fe1 N39 2.247(3) . ?
Fe1 N20 2.274(3) . ?
N2 C7 1.323(4) . ?
N2 C3 1.337(4) . ?
C3 C4 1.377(5) . ?
C3 N8 1.406(5) . ?
C4 C5 1.377(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.369(4) . ?
C6 H6 0.9300 . ?
C7 N19 1.414(4) . ?
N8 N9 1.371(4) . ?
N8 C12 1.371(5) . ?
N9 C10 1.324(5) . ?
C10 C11 1.396(6) . ?
C10 C14 1.483(6) . ?
C11 C12 1.363(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.517(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 O15 1.185(5) . ?
C14 O16 1.312(5) . ?
O16 C17B 1.498(7) . ?
O16 C17 1.500(8) . ?
C17 C18 1.471(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17B C18B 1.469(12) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
N19 C23 1.368(4) . ?
N19 N20 1.373(3) . ?
N20 C21 1.348(4) . ?
C21 C22 1.380(5) . ?
C21 C25 1.488(5) . ?
C22 C23 1.363(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.490(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O26 1.192(5) . ?
C25 O27 1.335(5) . ?
O27 C28 1.488(7) . ?
O27 C28B 1.502(7) . ?
C28 C29 1.487(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28B C29B 1.492(13) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
N32 C33 1.329(4) . ?
N32 C37 1.338(4) . ?
C33 C34 1.379(4) . ?
C33 N38 1.413(4) . ?
C34 C35 1.370(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.367(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.380(5) . ?
C36 H36 0.9300 . ?
C37 N49 1.410(5) . ?
N38 C42 1.360(4) . ?
N38 N39 1.369(3) . ?
N39 C40 1.337(4) . ?
C40 C41 1.380(5) . ?
C40 C44 1.482(5) . ?
C41 C42 1.363(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.494(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 O45 1.187(4) . ?
C44 O46 1.318(5) . ?
O46 C47B 1.491(6) . ?
O46 C47 1.496(8) . ?
C47 C48 1.489(12) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C47B C48B 1.491(10) . ?
C47B H47C 0.9700 . ?
C47B H47D 0.9700 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
N49 N50 1.360(4) . ?
N49 C53 1.381(5) . ?
N50 C51 1.329(5) . ?
C51 C52 1.387(6) . ?
C51 C55 1.480(6) . ?
C52 C53 1.357(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.480(6) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 O56 1.191(5) . ?
C55 O57 1.307(5) . ?
O57 C58B 1.497(7) . ?
O57 C58 1.501(7) . ?
C58 C59 1.542(13) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C58B C59B 1.543(12) . ?
C58B H58C 0.9700 . ?
C58B H58D 0.9700 . ?
C59B H59D 0.9600 . ?
C59B H59E 0.9600 . ?
C59B H59F 0.9600 . ?
Cl61 O65 1.326(9) . ?
Cl61 O64 1.351(9) . ?
Cl61 O62 1.369(8) . ?
Cl61 O63 1.377(8) . ?
Cl6B O65B 1.321(7) . ?
Cl6B O64B 1.347(7) . ?
Cl6B O62B 1.369(6) . ?
Cl6B O63B 1.381(6) . ?
Cl71 O75 1.342(7) . ?
Cl71 O74 1.356(7) . ?
Cl71 O72 1.358(7) . ?
Cl71 O73 1.385(7) . ?
Cl7B O75B 1.352(7) . ?
Cl7B O74B 1.369(7) . ?
Cl7B O73B 1.376(7) . ?
Cl7B O72B 1.391(7) . ?
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
C7 N2 C3 C4 -0.7(5) . . . . ?
Fe1 N2 C3 C4 175.0(3) . . . . ?
C7 N2 C3 N8 -178.6(3) . . . . ?
Fe1 N2 C3 N8 -2.9(4) . . . . ?
N2 C3 C4 C5 2.7(6) . . . . ?
N8 C3 C4 C5 -179.6(4) . . . . ?
C3 C4 C5 C6 -1.2(7) . . . . ?
C4 C5 C6 C7 -2.2(6) . . . . ?
C3 N2 C7 C6 -3.0(5) . . . . ?
Fe1 N2 C7 C6 -178.7(3) . . . . ?
C3 N2 C7 N19 177.5(3) . . . . ?
Fe1 N2 C7 N19 1.8(4) . . . . ?
C5 C6 C7 N2 4.4(6) . . . . ?
C5 C6 C7 N19 -176.1(3) . . . . ?
N2 C3 N8 N9 12.0(4) . . . . ?
C4 C3 N8 N9 -165.9(4) . . . . ?
N2 C3 N8 C12 -163.0(4) . . . . ?
C4 C3 N8 C12 19.1(6) . . . . ?
C12 N8 N9 C10 -2.0(4) . . . . ?
C3 N8 N9 C10 -178.0(3) . . . . ?
C12 N8 N9 Fe1 160.6(3) . . . . ?
C3 N8 N9 Fe1 -15.4(4) . . . . ?
N8 N9 C10 C11 1.1(5) . . . . ?
Fe1 N9 C10 C11 -156.1(3) . . . . ?
N8 N9 C10 C14 -179.2(4) . . . . ?
Fe1 N9 C10 C14 23.6(6) . . . . ?
N9 C10 C11 C12 0.1(5) . . . . ?
C14 C10 C11 C12 -179.5(5) . . . . ?
C10 C11 C12 N8 -1.2(5) . . . . ?
C10 C11 C12 C13 174.9(5) . . . . ?
N9 N8 C12 C11 2.0(5) . . . . ?
C3 N8 C12 C11 177.2(4) . . . . ?
N9 N8 C12 C13 -174.4(4) . . . . ?
C3 N8 C12 C13 0.8(7) . . . . ?
N9 C10 C14 O15 -2.6(7) . . . . ?
C11 C10 C14 O15 176.9(5) . . . . ?
N9 C10 C14 O16 174.8(4) . . . . ?
C11 C10 C14 O16 -5.7(7) . . . . ?
O15 C14 O16 C17B 3.1(11) . . . . ?
C10 C14 O16 C17B -174.3(8) . . . . ?
O15 C14 O16 C17 -29.6(13) . . . . ?
C10 C14 O16 C17 153.0(11) . . . . ?
C14 O16 C17 C18 103.7(19) . . . . ?
C14 O16 C17B C18B 172.7(9) . . . . ?
N2 C7 N19 C23 -156.1(3) . . . . ?
C6 C7 N19 C23 24.4(5) . . . . ?
N2 C7 N19 N20 20.6(4) . . . . ?
C6 C7 N19 N20 -158.9(3) . . . . ?
C23 N19 N20 C21 -1.2(3) . . . . ?
C7 N19 N20 C21 -178.5(3) . . . . ?
C23 N19 N20 Fe1 146.6(2) . . . . ?
C7 N19 N20 Fe1 -30.8(3) . . . . ?
N19 N20 C21 C22 1.3(3) . . . . ?
Fe1 N20 C21 C22 -134.6(3) . . . . ?
N19 N20 C21 C25 -175.3(3) . . . . ?
Fe1 N20 C21 C25 48.8(4) . . . . ?
N20 C21 C22 C23 -0.9(4) . . . . ?
C25 C21 C22 C23 175.3(3) . . . . ?
C21 C22 C23 N19 0.2(4) . . . . ?
C21 C22 C23 C24 178.3(4) . . . . ?
N20 N19 C23 C22 0.6(4) . . . . ?
C7 N19 C23 C22 177.4(3) . . . . ?
N20 N19 C23 C24 -177.6(4) . . . . ?
C7 N19 C23 C24 -0.8(6) . . . . ?
N20 C21 C25 O26 22.6(5) . . . . ?
C22 C21 C25 O26 -153.4(4) . . . . ?
N20 C21 C25 O27 -159.5(3) . . . . ?
C22 C21 C25 O27 24.6(5) . . . . ?
O26 C25 O27 C28 12.5(10) . . . . ?
C21 C25 O27 C28 -165.4(9) . . . . ?
O26 C25 O27 C28B -9.2(11) . . . . ?
C21 C25 O27 C28B 172.9(10) . . . . ?
C25 O27 C28 C29 -146.8(13) . . . . ?
C25 O27 C28B C29B 158(2) . . . . ?
C37 N32 C33 C34 -2.5(5) . . . . ?
Fe1 N32 C33 C34 -179.8(3) . . . . ?
C37 N32 C33 N38 177.9(3) . . . . ?
Fe1 N32 C33 N38 0.5(4) . . . . ?
N32 C33 C34 C35 3.0(6) . . . . ?
N38 C33 C34 C35 -177.4(3) . . . . ?
C33 C34 C35 C36 -0.9(6) . . . . ?
C34 C35 C36 C37 -1.6(7) . . . . ?
C33 N32 C37 C36 -0.2(5) . . . . ?
Fe1 N32 C37 C36 177.2(3) . . . . ?
C33 N32 C37 N49 -178.1(3) . . . . ?
Fe1 N32 C37 N49 -0.7(4) . . . . ?
C35 C36 C37 N32 2.1(6) . . . . ?
C35 C36 C37 N49 179.8(4) . . . . ?
N32 C33 N38 C42 -153.9(3) . . . . ?
C34 C33 N38 C42 26.5(5) . . . . ?
N32 C33 N38 N39 21.8(4) . . . . ?
C34 C33 N38 N39 -157.8(3) . . . . ?
C42 N38 N39 C40 -0.7(3) . . . . ?
C33 N38 N39 C40 -177.2(3) . . . . ?
C42 N38 N39 Fe1 145.1(2) . . . . ?
C33 N38 N39 Fe1 -31.5(3) . . . . ?
N38 N39 C40 C41 1.0(4) . . . . ?
Fe1 N39 C40 C41 -133.3(3) . . . . ?
N38 N39 C40 C44 -176.7(3) . . . . ?
Fe1 N39 C40 C44 49.0(4) . . . . ?
N39 C40 C41 C42 -0.9(4) . . . . ?
C44 C40 C41 C42 176.5(3) . . . . ?
N39 N38 C42 C41 0.1(4) . . . . ?
C33 N38 C42 C41 176.0(3) . . . . ?
N39 N38 C42 C43 -176.9(4) . . . . ?
C33 N38 C42 C43 -1.1(6) . . . . ?
C40 C41 C42 N38 0.5(4) . . . . ?
C40 C41 C42 C43 177.4(4) . . . . ?
N39 C40 C44 O45 23.9(5) . . . . ?
C41 C40 C44 O45 -153.3(4) . . . . ?
N39 C40 C44 O46 -156.6(3) . . . . ?
C41 C40 C44 O46 26.2(5) . . . . ?
O45 C44 O46 C47B -2.7(8) . . . . ?
C40 C44 O46 C47B 177.8(6) . . . . ?
O45 C44 O46 C47 25.0(12) . . . . ?
C40 C44 O46 C47 -154.5(11) . . . . ?
C44 O46 C47 C48 -150.3(18) . . . . ?
C44 O46 C47B C48B 138.8(10) . . . . ?
N32 C37 N49 N50 3.7(4) . . . . ?
C36 C37 N49 N50 -174.1(4) . . . . ?
N32 C37 N49 C53 -171.7(4) . . . . ?
C36 C37 N49 C53 10.5(6) . . . . ?
C53 N49 N50 C51 0.1(4) . . . . ?
C37 N49 N50 C51 -176.3(3) . . . . ?
C53 N49 N50 Fe1 171.3(2) . . . . ?
C37 N49 N50 Fe1 -5.1(4) . . . . ?
N49 N50 C51 C52 0.2(4) . . . . ?
Fe1 N50 C51 C52 -168.5(3) . . . . ?
N49 N50 C51 C55 178.3(3) . . . . ?
Fe1 N50 C51 C55 9.6(6) . . . . ?
N50 C51 C52 C53 -0.5(5) . . . . ?
C55 C51 C52 C53 -178.3(4) . . . . ?
C51 C52 C53 N49 0.5(5) . . . . ?
C51 C52 C53 C54 -179.7(5) . . . . ?
N50 N49 C53 C52 -0.4(4) . . . . ?
C37 N49 C53 C52 175.2(4) . . . . ?
N50 N49 C53 C54 179.9(4) . . . . ?
C37 N49 C53 C54 -4.5(7) . . . . ?
N50 C51 C55 O56 19.8(6) . . . . ?
C52 C51 C55 O56 -162.6(5) . . . . ?
N50 C51 C55 O57 -156.3(4) . . . . ?
C52 C51 C55 O57 21.3(6) . . . . ?
O56 C55 O57 C58B 16.0(11) . . . . ?
C51 C55 O57 C58B -168.0(9) . . . . ?
O56 C55 O57 C58 -6.2(12) . . . . ?
C51 C55 O57 C58 169.8(11) . . . . ?
C55 O57 C58 C59 -167.0(18) . . . . ?
C55 O57 C58B C59B -119.3(16) . . . . ?
