#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:02:42 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177832 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/80/7038029.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_7038029
loop_
_publ_author_name
'Martínez-Ferraté, Oriol'
'López-Valbuena, Josep M'
'Belmonte, Marta Martínez'
'White, Andrew J. P.'
'Benet-Buchholz, Jordi'
'Britovsek, George J. P.'
'Claver, Carmen'
'van Leeuwen, Piet W. N. M.'
_publ_section_title
;
 Novel iminopyridine derivatives: ligands for preparation of Fe(ii) and
 Cu(ii) dinuclear complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3564
_journal_page_last               3576
_journal_paper_doi               10.1039/c5dt04358a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C66 H60 Fe2 N12 O4, 4(C F3 O3 S), 2(C2 H3 N), (C4 H10 O)'
_chemical_formula_sum            'C78 H76 F12 Fe2 N14 O17 S4'
_chemical_formula_weight         1949.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-16 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.994(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.9757(6)
_cell_length_b                   17.0848(3)
_cell_length_c                   16.1830(4)
_cell_measurement_reflns_used    11272
_cell_measurement_temperature    173
_cell_measurement_theta_max      32.6828
_cell_measurement_theta_min      3.0380
_cell_volume                     4467.2(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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      173
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49937
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         32.76
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         15087
_refine_ls_number_restraints     544
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0615
_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)+(0.1045P)²+1.0485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1940
_reflns_number_gt                10154
_reflns_number_total             15087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04358a2.cif
_cod_data_source_block           15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038024--7038030.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7038029
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.757412(18) 0.434732(18) 0.73152(2) 0.02460(9) Uani 1 1 d . . .
N1 N 0.79548(11) 0.52266(11) 0.68079(13) 0.0283(4) Uani 1 1 d . . .
C2 C 0.83763(15) 0.58670(15) 0.72428(18) 0.0369(5) Uani 1 1 d . . .
H2A H 0.8536 0.5923 0.7882 0.044 Uiso 1 1 calc R . .
C3 C 0.85875(18) 0.64521(17) 0.6785(2) 0.0466(7) Uani 1 1 d . . .
H3A H 0.8874 0.6905 0.7109 0.056 Uiso 1 1 calc R . .
C4 C 0.83819(18) 0.63767(17) 0.5863(2) 0.0471(7) Uani 1 1 d . . .
H4A H 0.8535 0.6767 0.5548 0.057 Uiso 1 1 calc R . .
C5 C 0.79465(16) 0.57171(16) 0.54060(18) 0.0401(6) Uani 1 1 d . . .
H5A H 0.7797 0.5645 0.4771 0.048 Uiso 1 1 calc R . .
C6 C 0.77320(14) 0.51631(14) 0.58914(16) 0.0298(4) Uani 1 1 d . . .
C7 C 0.72434(14) 0.44720(13) 0.54802(15) 0.0293(4) Uani 1 1 d . . .
H7A H 0.7064 0.4348 0.4849 0.035 Uiso 1 1 calc R . .
N7 N 0.70657(11) 0.40352(11) 0.60150(12) 0.0252(3) Uani 1 1 d . . .
C8 C 0.66053(13) 0.33278(12) 0.56336(13) 0.0250(4) Uani 1 1 d . . .
C9 C 0.69986(14) 0.26540(13) 0.55594(15) 0.0296(4) Uani 1 1 d . . .
H9A H 0.7579 0.2661 0.5751 0.036 Uiso 1 1 calc R . .
C10 C 0.65566(15) 0.19646(13) 0.52082(15) 0.0304(4) Uani 1 1 d . . .
C11 C 0.57028(14) 0.19793(12) 0.49153(14) 0.0276(4) Uani 1 1 d . . .
H11A H 0.5391 0.1517 0.4668 0.033 Uiso 1 1 calc R . .
C12 C 0.52957(13) 0.26543(12) 0.49763(14) 0.0247(4) Uani 1 1 d . . .
C13 C 0.43675(13) 0.27033(12) 0.46612(15) 0.0271(4) Uani 1 1 d . . .
H13A H 0.4138 0.2171 0.4664 0.033 Uiso 1 1 calc R . .
C14 C 0.39328(13) 0.30634(12) 0.37113(15) 0.0258(4) Uani 1 1 d . . .
C15 C 0.36054(14) 0.26177(13) 0.29082(16) 0.0315(5) Uani 1 1 d . . .
H15A H 0.3663 0.2065 0.2953 0.038 Uiso 1 1 calc R . .
C16 C 0.31986(15) 0.29574(15) 0.20477(16) 0.0345(5) Uani 1 1 d . . .
C17 C 0.31434(14) 0.37692(14) 0.19910(15) 0.0315(5) Uani 1 1 d . . .
H17A H 0.2884 0.4013 0.1405 0.038 Uiso 1 1 calc R . .
C18 C 0.34620(13) 0.42278(12) 0.27792(15) 0.0251(4) Uani 1 1 d . . .
C19 C 0.38478(13) 0.38741(12) 0.36401(14) 0.0248(4) Uani 1 1 d . . .
O20 O 0.41209(10) 0.43704(9) 0.43815(10) 0.0285(3) Uani 1 1 d . . .
C21 C 0.45616(13) 0.40349(13) 0.52706(14) 0.0271(4) Uani 1 1 d . . .
H21A H 0.4495 0.4388 0.5726 0.032 Uiso 1 1 calc R . .
O22 O 0.54185(9) 0.40108(9) 0.54798(11) 0.0292(3) Uani 1 1 d . . .
C23 C 0.57526(13) 0.33272(12) 0.53543(13) 0.0236(4) Uani 1 1 d . . .
C24 C 0.69947(18) 0.12288(15) 0.5152(2) 0.0428(6) Uani 1 1 d . . .
H24A H 0.6585 0.0825 0.4819 0.064 Uiso 1 1 calc R . .
H24B H 0.7353 0.1043 0.5774 0.064 Uiso 1 1 calc R . .
H24C H 0.7331 0.1340 0.4825 0.064 Uiso 1 1 calc R . .
C25 C 0.42219(15) 0.32416(14) 0.53334(16) 0.0311(4) Uani 1 1 d . . .
H25A H 0.3623 0.3279 0.5166 0.037 Uiso 1 1 calc R . .
H25B H 0.4510 0.3035 0.5967 0.037 Uiso 1 1 calc R . .
C26 C 0.27846(19) 0.24645(18) 0.11943(19) 0.0504(8) Uani 1 1 d . . .
H26A H 0.3056 0.1952 0.1298 0.076 Uiso 1 1 calc R . .
H26B H 0.2829 0.2726 0.0679 0.076 Uiso 1 1 calc R . .
H26C H 0.2199 0.2395 0.1051 0.076 Uiso 1 1 calc R . .
C27 C 0.38890(14) 0.54658(13) 0.25332(15) 0.0291(4) Uani 1 1 d . . .
H27A H 0.4363 0.5232 0.2520 0.035 Uiso 1 1 calc R . .
N27 N 0.33682(11) 0.50635(10) 0.27067(12) 0.0245(3) Uani 1 1 d . . .
C28 C 0.37132(14) 0.62942(13) 0.23588(14) 0.0278(4) Uani 1 1 d . . .
N29 N 0.29836(12) 0.65097(11) 0.23584(12) 0.0275(4) Uani 1 1 d . . .
C30 C 0.27639(17) 0.72656(14) 0.21933(17) 0.0366(5) Uani 1 1 d . . .
H30A H 0.2259 0.7427 0.2195 0.044 Uiso 1 1 calc R . .
C31 C 0.32394(19) 0.78202(15) 0.20203(19) 0.0419(6) Uani 1 1 d . . .
H31A H 0.3058 0.8348 0.1900 0.050 Uiso 1 1 calc R . .
C32 C 0.39838(18) 0.75978(16) 0.20247(18) 0.0408(6) Uani 1 1 d . . .
H32A H 0.4323 0.7970 0.1915 0.049 Uiso 1 1 calc R . .
C33 C 0.42210(16) 0.68183(15) 0.21930(16) 0.0354(5) Uani 1 1 d . . .
H33A H 0.4724 0.6647 0.2195 0.042 Uiso 1 1 calc R . .
N34 N 0.81920(12) 0.46581(13) 0.86001(14) 0.0331(4) Uani 1 1 d . . .
C35 C 0.85715(17) 0.47960(17) 0.93549(18) 0.0411(6) Uani 1 1 d . . .
C36 C 0.9075(2) 0.4965(3) 1.0333(2) 0.0692(11) Uani 1 1 d . . .
H36A H 0.9461 0.4532 1.0617 0.104 Uiso 1 1 calc R . .
H36B H 0.8713 0.5025 1.0638 0.104 Uiso 1 1 calc R . .
H36C H 0.9386 0.5450 1.0396 0.104 Uiso 1 1 calc R . .
N37 N 0.85515(12) 0.37424(12) 0.74826(13) 0.0321(4) Uani 1 1 d . . .
C38 C 0.91711(17) 0.34681(17) 0.76431(17) 0.0411(6) Uani 1 1 d . . .
C39 C 0.9971(2) 0.3107(3) 0.7866(3) 0.0768(13) Uani 1 1 d . . .
H39A H 1.0192 0.2880 0.8483 0.115 Uiso 1 1 calc R . .
H39B H 1.0356 0.3505 0.7846 0.115 Uiso 1 1 calc R . .
H39C H 0.9904 0.2695 0.7418 0.115 Uiso 1 1 calc R . .
S40 S 0.61638(7) 0.50456(7) 0.28494(5) 0.0334(2) Uani 0.952(6) 1 d PDU A 1
O41 O 0.57204(16) 0.45260(15) 0.31708(19) 0.0460(5) Uani 0.952(6) 1 d PDU A 1
O42 O 0.5976(2) 0.58607(15) 0.28881(19) 0.0545(7) Uani 0.952(6) 1 d PDU A 1
O43 O 0.70244(17) 0.4857(2) 0.3168(2) 0.0579(8) Uani 0.952(6) 1 d PDU A 1
C40 C 0.5706(2) 0.4860(2) 0.1618(2) 0.0500(8) Uani 0.952(6) 1 d PDU A 1
F41 F 0.60398(19) 0.5327(3) 0.12052(17) 0.0905(10) Uani 0.952(6) 1 d PDU A 1
F42 F 0.5812(2) 0.4129(2) 0.14383(17) 0.1008(12) Uani 0.952(6) 1 d PDU A 1
F43 F 0.48980(15) 0.5011(2) 0.12284(15) 0.0737(8) Uani 0.952(6) 1 d PDU A 1
S40' S 0.6023(14) 0.4855(18) 0.2904(14) 0.048(6) Uiso 0.048(6) 1 d PDU A 2
O41' O 0.567(3) 0.436(2) 0.334(2) 0.039(9) Uiso 0.048(6) 1 d PDU A 2
O42' O 0.578(3) 0.5667(19) 0.282(3) 0.047(9) Uiso 0.048(6) 1 d PDU A 2
O43' O 0.6901(15) 0.475(3) 0.320(3) 0.047(10) Uiso 0.048(6) 1 d PDU A 2
C40' C 0.5571(19) 0.452(3) 0.1720(18) 0.065(11) Uiso 0.048(6) 1 d PDU A 2
F41' F 0.588(3) 0.489(3) 0.122(2) 0.071(7) Uiso 0.048(6) 1 d PDU A 2
F42' F 0.571(3) 0.376(3) 0.167(3) 0.106(11) Uiso 0.048(6) 1 d PDU A 2
F43' F 0.4756(18) 0.461(4) 0.132(2) 0.073(10) Uiso 0.048(6) 1 d PDU A 2
S50 S 1.02428(10) 0.23051(11) 0.54518(10) 0.0460(4) Uani 0.604(4) 1 d PDU B 1
O51 O 1.0726(3) 0.2587(4) 0.6366(3) 0.0876(16) Uani 0.604(4) 1 d PDU B 1
O52 O 1.0289(6) 0.2731(6) 0.4743(5) 0.175(4) Uani 0.604(4) 1 d PD B 1
O53 O 1.0398(4) 0.1474(4) 0.5421(6) 0.126(2) Uani 0.604(4) 1 d PDU B 1
C50 C 0.9307(6) 0.2325(5) 0.5384(5) 0.103(3) Uani 0.604(4) 1 d PDU B 1
F51 F 0.8695(3) 0.2042(4) 0.4594(4) 0.130(2) Uani 0.604(4) 1 d PDU B 1
F52 F 0.9132(3) 0.1981(4) 0.6008(4) 0.122(2) Uani 0.604(4) 1 d PD B 1
F53 F 0.8973(3) 0.3083(4) 0.5407(4) 0.1139(18) Uani 0.604(4) 1 d PDU B 1
S50' S 1.0112(5) 0.2283(5) 0.5427(6) 0.153(3) Uiso 0.396(4) 1 d PDU B 2
O51' O 1.0348(6) 0.2088(6) 0.6300(5) 0.093(2) Uiso 0.396(4) 1 d PDU B 2
O52' O 1.0643(7) 0.2881(7) 0.5268(9) 0.142(4) Uiso 0.396(4) 1 d PDU B 2
O53' O 0.9909(6) 0.1658(5) 0.4770(6) 0.103(3) Uiso 0.396(4) 1 d PDU B 2
C50' C 0.9241(6) 0.2818(6) 0.5027(7) 0.079(3) Uiso 0.396(4) 1 d PDU B 2
F51' F 0.8945(4) 0.3098(4) 0.4180(4) 0.096(2) Uiso 0.396(4) 1 d PDU B 2
F52' F 0.8610(7) 0.2409(8) 0.5039(10) 0.172(4) Uiso 0.396(4) 1 d PDU B 2
F53' F 0.9313(7) 0.3465(6) 0.5557(7) 0.138(4) Uiso 0.396(4) 1 d PDU B 2
O60 O 0.8584(4) 0.5440(5) 0.2021(4) 0.0968(18) Uani 0.50 1 d PDU C 1
C61 C 0.8013(7) 0.6064(8) 0.1958(9) 0.089(3) Uani 0.50 1 d PDU C 1
H61A H 0.8304 0.6470 0.2425 0.107 Uiso 0.50 1 calc PR C 1
H61B H 0.7556 0.5852 0.2078 0.107 Uiso 0.50 1 calc PR C 1
C62 C 0.7669(10) 0.6416(10) 0.1012(9) 0.097(3) Uani 0.50 1 d PDU C 1
H62A H 0.7276 0.6832 0.0962 0.145 Uiso 0.50 1 calc PR C 1
H62B H 0.7384 0.6010 0.0553 0.145 Uiso 0.50 1 calc PR C 1
H62C H 0.8122 0.6635 0.0903 0.145 Uiso 0.50 1 calc PR C 1
C63 C 0.8909(7) 0.5065(9) 0.2888(8) 0.120(3) Uani 0.50 1 d PDU C 1
H63A H 0.8748 0.5386 0.3293 0.144 Uiso 0.50 1 calc PR C 1
H63B H 0.8618 0.4558 0.2801 0.144 Uiso 0.50 1 calc PR C 1
C64 C 0.9755(10) 0.4912(12) 0.3374(13) 0.167(5) Uani 0.50 1 d PDU C 1
H64A H 0.9865 0.4668 0.3964 0.251 Uiso 0.50 1 calc PR C 1
H64B H 1.0065 0.5403 0.3483 0.251 Uiso 0.50 1 calc PR C 1
H64C H 0.9928 0.4557 0.3016 0.251 Uiso 0.50 1 calc PR C 1
N70 N 0.7662(11) 0.6114(10) 0.0747(10) 0.135(4) Uani 0.50 1 d PDU D 2
C71 C 0.7823(8) 0.6205(9) 0.1478(11) 0.105(3) Uani 0.50 1 d PDU D 2
C72 C 0.8002(7) 0.6187(9) 0.2412(9) 0.108(3) Uani 0.50 1 d PDU D 2
H72A H 0.7606 0.5845 0.2501 0.162 Uiso 0.50 1 calc PR D 2
H72B H 0.7962 0.6718 0.2619 0.162 Uiso 0.50 1 calc PR D 2
H72C H 0.8565 0.5987 0.2768 0.162 Uiso 0.50 1 calc PR D 2
N70' N 0.9753(9) 0.5006(9) 0.2718(9) 0.145(4) Uani 0.50 1 d PDU E 3
C71' C 0.9431(10) 0.4472(11) 0.2799(11) 0.122(4) Uani 0.50 1 d PDU E 3
C72' C 0.8913(11) 0.3870(11) 0.2757(13) 0.184(5) Uani 0.50 1 d PDU E 3
H72D H 0.8488 0.3809 0.2123 0.276 Uiso 0.50 1 calc PR E 3
H72E H 0.8647 0.3987 0.3158 0.276 Uiso 0.50 1 calc PR E 3
H72F H 0.9232 0.3384 0.2960 0.276 Uiso 0.50 1 calc PR E 3
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N37 Fe1 N34 86.49(8) . .
N37 Fe1 N27 173.64(8) . 3_666
N34 Fe1 N27 87.90(8) . 3_666
N37 Fe1 N7 88.45(8) . .
N34 Fe1 N7 173.90(8) . .
N27 Fe1 N7 97.32(7) 3_666 .
N37 Fe1 N1 90.32(8) . .
N34 Fe1 N1 95.56(8) . .
N27 Fe1 N1 93.21(7) 3_666 .
N7 Fe1 N1 81.05(8) . .
N37 Fe1 N29 95.86(8) . 3_666
N34 Fe1 N29 92.03(8) . 3_666
N27 Fe1 N29 81.33(8) 3_666 3_666
N7 Fe1 N29 91.88(8) . 3_666
N1 Fe1 N29 170.50(8) . 3_666
C2 N1 C6 117.8(2) . .
C2 N1 Fe1 128.47(17) . .
C6 N1 Fe1 113.76(15) . .
N1 C2 C3 122.0(2) . .
C4 C3 C2 120.2(3) . .
C3 C4 C5 118.4(2) . .
C4 C5 C6 119.0(3) . .
N1 C6 C5 122.7(2) . .
N1 C6 C7 113.29(19) . .
C5 C6 C7 124.0(2) . .
N7 C7 C6 116.4(2) . .
C7 N7 C8 117.66(18) . .
C7 N7 Fe1 115.30(16) . .
C8 N7 Fe1 126.60(14) . .
C9 C8 C23 120.1(2) . .
C9 C8 N7 121.03(19) . .
C23 C8 N7 118.83(18) . .
C8 C9 C10 121.1(2) . .
C11 C10 C9 118.0(2) . .
C11 C10 C24 121.4(2) . .
C9 C10 C24 120.6(2) . .
C12 C11 C10 121.7(2) . .
C23 C12 C11 119.3(2) . .
C23 C12 C13 116.92(18) . .
C11 C12 C13 123.80(19) . .
C14 C13 C12 111.41(17) . .
C14 C13 C25 107.68(18) . .
C12 C13 C25 107.41(18) . .
C19 C14 C15 118.7(2) . .
C19 C14 C13 118.46(18) . .
C15 C14 C13 122.86(19) . .
C16 C15 C14 122.0(2) . .
C15 C16 C17 118.4(2) . .
C15 C16 C26 121.2(2) . .
C17 C16 C26 120.3(2) . .
C18 C17 C16 120.9(2) . .
C17 C18 C19 119.9(2) . .
C17 C18 N27 119.95(19) . .
C19 C18 N27 120.14(18) . .
O20 C19 C14 123.91(19) . .
O20 C19 C18 115.91(18) . .
C14 C19 C18 120.18(19) . .
C19 O20 C21 117.53(16) . .
O20 C21 O22 108.44(17) . .
O20 C21 C25 111.56(17) . .
O22 C21 C25 112.67(18) . .
C23 O22 C21 119.22(17) . .
O22 C23 C12 123.95(19) . .
O22 C23 C8 116.27(18) . .
C12 C23 C8 119.79(19) . .
C21 C25 C13 106.94(17) . .
N27 C27 C28 116.5(2) . .
C27 N27 C18 118.54(18) . .
C27 N27 Fe1 115.32(15) . 3_666
C18 N27 Fe1 125.62(14) . 3_666
N29 C28 C33 122.7(2) . .
N29 C28 C27 113.05(19) . .
C33 C28 C27 124.2(2) . .
C30 N29 C28 117.3(2) . .
C30 N29 Fe1 128.86(17) . 3_666
C28 N29 Fe1 113.67(15) . 3_666
N29 C30 C31 123.0(2) . .
C30 C31 C32 119.4(2) . .
C31 C32 C33 118.4(2) . .
C28 C33 C32 119.1(2) . .
C35 N34 Fe1 176.0(2) . .
N34 C35 C36 178.9(3) . .
C38 N37 Fe1 171.5(2) . .
N37 C38 C39 178.9(3) . .
O41 S40 O43 114.41(16) . .
O41 S40 O42 113.86(15) . .
O43 S40 O42 115.89(18) . .
O41 S40 C40 103.46(16) . .
O43 S40 C40 104.68(16) . .
O42 S40 C40 102.36(15) . .
F42 C40 F43 108.3(3) . .
F42 C40 F41 108.4(3) . .
F43 C40 F41 106.4(3) . .
F42 C40 S40 111.6(2) . .
F43 C40 S40 111.1(2) . .
F41 C40 S40 110.8(3) . .
O41' S40' O42' 115.7(13) . .
O41' S40' O43' 114.8(13) . .
O42' S40' O43' 113.2(13) . .
O41' S40' C40' 104.3(12) . .
O42' S40' C40' 103.6(11) . .
O43' S40' C40' 103.3(12) . .
F43' C40' F41' 108.0(15) . .
F43' C40' F42' 106.5(14) . .
F41' C40' F42' 107.6(14) . .
F43' C40' S40' 111.0(13) . .
F41' C40' S40' 112.0(13) . .
F42' C40' S40' 111.5(13) . .
O52 S50 O51 116.6(4) . .
O52 S50 O53 113.6(5) . .
O51 S50 O53 109.0(4) . .
O52 S50 C50 111.4(5) . .
O51 S50 C50 101.6(3) . .
O53 S50 C50 103.1(4) . .
F52 C50 F51 101.2(7) . .
F52 C50 F53 98.1(6) . .
F51 C50 F53 99.8(7) . .
F52 C50 S50 121.4(7) . .
F51 C50 S50 116.1(6) . .
F53 C50 S50 116.6(6) . .
O51' S50' O53' 117.4(8) . .
O51' S50' O52' 115.0(8) . .
O53' S50' O52' 110.9(7) . .
O51' S50' C50' 110.8(7) . .
O53' S50' C50' 103.2(7) . .
O52' S50' C50' 96.8(7) . .
F51' C50' F52' 104.2(9) . .
F51' C50' F53' 104.0(8) . .
F52' C50' F53' 105.1(10) . .
F51' C50' S50' 118.6(8) . .
F52' C50' S50' 111.3(9) . .
F53' C50' S50' 112.5(8) . .
C63 O60 C61 111.9(8) . .
O60 C61 C62 109.1(9) . .
C64 C63 O60 121.1(11) . .
N70 C71 C72 170.4(19) . .
N70' C71' C72' 169.2(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N37 1.952(2) .
Fe1 N34 1.953(2) .
Fe1 N27 1.9573(18) 3_666
Fe1 N7 1.9651(18) .
Fe1 N1 1.9726(19) .
Fe1 N29 1.9728(19) 3_666
N1 C2 1.341(3) .
N1 C6 1.361(3) .
C2 C3 1.393(4) .
C3 C4 1.376(4) .
C4 C5 1.386(4) .
C5 C6 1.388(3) .
C6 C7 1.448(3) .
C7 N7 1.285(3) .
N7 C8 1.442(3) .
C8 C9 1.383(3) .
C8 C23 1.395(3) .
C9 C10 1.395(3) .
C10 C11 1.394(3) .
C10 C24 1.507(3) .
C11 C12 1.392(3) .
C12 C23 1.389(3) .
C12 C13 1.518(3) .
C13 C14 1.516(3) .
C13 C25 1.532(3) .
C14 C19 1.393(3) .
C14 C15 1.395(3) .
C15 C16 1.385(3) .
C16 C17 1.391(3) .
C16 C26 1.506(3) .
C17 C18 1.389(3) .
C18 C19 1.393(3) .
C18 N27 1.436(3) .
C19 O20 1.372(2) .
O20 C21 1.424(3) .
C21 O22 1.425(3) .
C21 C25 1.508(3) .
O22 C23 1.369(2) .
C27 N27 1.288(3) .
C27 C28 1.451(3) .
N27 Fe1 1.9573(18) 3_666
C28 N29 1.362(3) .
C28 C33 1.386(3) .
N29 C30 1.343(3) .
N29 Fe1 1.9728(19) 3_666
C30 C31 1.384(4) .
C31 C32 1.388(4) .
C32 C33 1.389(4) .
N34 C35 1.132(3) .
C35 C36 1.466(4) .
N37 C38 1.129(3) .
C38 C39 1.458(4) .
S40 O41 1.434(2) .
S40 O43 1.436(3) .
S40 O42 1.441(2) .
S40 C40 1.820(3) .
C40 F42 1.315(4) .
C40 F43 1.331(4) .
C40 F41 1.340(4) .
S40' O41' 1.424(13) .
S40' O42' 1.442(14) .
S40' O43' 1.446(14) .
S40' C40' 1.818(17) .
C40' F43' 1.328(14) .
C40' F41' 1.329(14) .
C40' F42' 1.329(14) .
S50 O52 1.391(5) .
S50 O51 1.432(5) .
S50 O53 1.452(6) .
S50 C50 1.637(10) .
C50 F52 1.320(8) .
C50 F51 1.359(8) .
C50 F53 1.434(9) .
S50' O51' 1.328(8) .
S50' O53' 1.436(9) .
S50' O52' 1.495(10) .
S50' C50' 1.679(12) .
C50' F51' 1.323(10) .
C50' F52' 1.341(11) .
C50' F53' 1.369(11) .
O60 C63 1.415(10) .
O60 C61 1.453(12) .
C61 C62 1.503(14) .
C63 C64 1.397(14) .
N70 C71 1.098(17) .
C71 C72 1.401(15) .
N70' C71' 1.120(16) .
C71' C72' 1.369(17) .
