#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:16:19 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714965.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_7714965
loop_
_publ_author_name
'Jia, Shuwen'
'Shang, Mengjia'
'Jin, Sai'
'Zhu, Xinrui'
'Cai, Yuanyuan'
'Li, Dongfeng'
_publ_section_title
;
 Electron transfer coupled spin transition in cyano-bridged mixed-valence
 {FeIII2FeII2} molecular squares.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2807
_journal_page_last               2814
_journal_paper_doi               10.1039/d3dt03208f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C96 H88 B2 Fe4 N26, 2(Cl O4)'
_chemical_formula_sum            'C96 H88 B2 Cl2 Fe4 N26 O8'
_chemical_formula_weight         2049.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-12-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-12-28 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                111.734(7)
_cell_angle_beta                 93.802(7)
_cell_angle_gamma                106.978(6)
_cell_formula_units_Z            1
_cell_length_a                   11.1025(17)
_cell_length_b                   16.132(3)
_cell_length_c                   17.708(3)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    298
_cell_measurement_theta_max      59.71
_cell_measurement_theta_min      2.38
_cell_volume                     2762.9(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48878
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        52.094
_diffrn_reflns_theta_max         52.094
_diffrn_reflns_theta_min         3.769
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.479
_exptl_absorpt_correction_T_max  0.7517
_exptl_absorpt_correction_T_min  0.4570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1423 before and 0.1090 after correction.
The Ratio of minimum to maximum transmission is 0.6080.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       block
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0094(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         9293
_refine_ls_number_restraints     265
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0688
_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
'w=1/[σ²(Fo²)+(0.1176P)²+1.1423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7929
_reflns_number_total             9293
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03208f2.cif
_cod_data_source_block           1-8CH3OH-298K
_cod_depositor_comments
'Adding full bibliography for 7714965--7714970.cif.'
_cod_original_cell_volume        2763.0(8)
_cod_database_code               7714965
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.701
_shelx_estimated_absorpt_t_min   0.642
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl1A-O1A = Cl1A-O4A = Cl1A-O2A = Cl1A-O3A
 1.5 with sigma of 0.02
 Cl1-O4 = Cl1-O2 = Cl1-O3 = Cl1-O1
 1.5 with sigma of 0.02
 Cl1-O4 \\sim Cl1-O2 \\sim Cl1-O3 \\sim Cl1-O1
 with sigma of 0.02
 O1A-O2A \\sim O4A-O3A \\sim O1A-O3A \\sim O4A-O2A \\sim O1A-O4A \\sim O2A-O3A
 with sigma of 0.04
 Cl1A-O1A \\sim Cl1A-O4A \\sim Cl1A-O2A \\sim Cl1A-O3A
 with sigma of 0.02
 O4-O3 \\sim O2-O1 \\sim O4-O1 \\sim O2-O3 \\sim O4-O2 \\sim O3-O1
 with sigma of 0.04
3. Rigid bond restraints
 N9, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Cl1A \\sim O1A \\sim O2A \\sim O3A \\sim O4A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl1 \\sim O1 \\sim O2 \\sim O3 \\sim O4: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C36) \\sim Ueq, Uanis(N9) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(C26) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(C24) \\sim Ueq, Uanis(C25A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3A) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O1A)
\\sim Ueq, Uanis(Cl1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 Cl1A, O1A, O2A, O3A, O4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O1, O2, O3, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(C21A)=Sof(H21A)=Sof(C24A)=Sof(H24A)=
 Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(C27A)=Sof(C26A)=Sof(H26A)=Sof(C25A)=
 Sof(H25A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=1-FVAR(1)
 Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(C29)=Sof(H29)=FVAR(1)
 Sof(Cl1A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=1-FVAR(2)
 Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 B1(H1)
7.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C19(H19C,H19D), C30(H30A,H30B), C31(H31A,
 H31B), C37(H37A,H37B), C38(H38A,H38B)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C32(H32), C33(H33), C34(H34), C35(H35),
  C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48),
 C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
 C21A(H21A), C24A(H24A), C23A(H23A), C26A(H26A), C25A(H25A), C28A(H28A),
 C29A(H29A)
7.d Fitted hexagon refined as free rotating group:
 C24A(C23A,C22A,C27A,C26A,C25A)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_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 1.16861(4) 0.32800(3) 0.99326(3) 0.0457(2) Uani 1 1 d . . . . .
Fe2 Fe 0.80587(4) 0.34026(3) 0.80377(3) 0.04463(19) Uani 1 1 d . . . . .
N1 N 0.7983(3) 0.4642(2) 0.89990(18) 0.0550(7) Uani 1 1 d . . . . .
N2 N 0.9369(3) 0.3161(2) 0.87892(19) 0.0559(7) Uani 1 1 d . . . . .
N3 N 1.3318(3) 0.3861(2) 0.8748(2) 0.0722(9) Uani 1 1 d . . . . .
N4 N 1.1376(3) 0.19013(19) 0.92907(19) 0.0540(7) Uani 1 1 d . . . . .
N5 N 1.3268(3) 0.3361(2) 1.06023(19) 0.0592(7) Uani 1 1 d . . . . .
N6 N 1.0691(3) 0.2931(2) 1.0726(2) 0.0615(7) Uani 1 1 d . . . . .
N7 N 0.7585(3) 0.19818(19) 0.69300(18) 0.0527(7) Uani 1 1 d . . . . .
N8 N 0.7043(3) 0.3702(2) 0.70538(18) 0.0529(7) Uani 1 1 d . . . . .
N9 N 0.6397(3) 0.24464(19) 0.82557(17) 0.0506(6) Uani 1 1 d . U . . .
N10 N 0.9641(3) 0.4174(2) 0.76017(18) 0.0527(7) Uani 1 1 d . . . . .
N11 N 1.1498(3) 0.1362(2) 0.9709(2) 0.0652(8) Uani 1 1 d . . . . .
N12 N 1.3233(4) 0.2646(2) 1.0846(2) 0.0724(9) Uani 1 1 d . . . . .
N13 N 1.0955(4) 0.2311(2) 1.1007(2) 0.0749(9) Uani 1 1 d . . . . .
C1 C 0.8081(3) 0.5401(2) 0.9426(2) 0.0508(8) Uani 1 1 d . . . . .
C2 C 1.0225(3) 0.3204(2) 0.9243(2) 0.0497(7) Uani 1 1 d . . . . .
C3 C 1.2699(3) 0.3647(2) 0.9187(2) 0.0530(8) Uani 1 1 d . . . . .
C4 C 1.1047(4) 0.1336(3) 0.8490(2) 0.0614(9) Uani 1 1 d . . . . .
H4 H 1.089770 0.152598 0.806752 0.074 Uiso 1 1 calc R U . . .
C5 C 1.0956(4) 0.0415(3) 0.8374(3) 0.0781(12) Uani 1 1 d . . . . .
H5 H 1.074110 -0.011575 0.787379 0.094 Uiso 1 1 calc R U . . .
C6 C 1.1253(4) 0.0462(3) 0.9154(3) 0.0768(12) Uani 1 1 d . . . . .
H6 H 1.128121 -0.004240 0.928201 0.092 Uiso 1 1 calc R U . . .
C7 C 1.4497(4) 0.3935(3) 1.0792(3) 0.0711(11) Uani 1 1 d . . . . .
H7 H 1.479210 0.448017 1.069375 0.085 Uiso 1 1 calc R U . . .
C8 C 1.5259(5) 0.3586(4) 1.1158(3) 0.0982(17) Uani 1 1 d . . . . .
H8 H 1.614178 0.385421 1.135527 0.118 Uiso 1 1 calc R U . . .
C9 C 1.4467(5) 0.2784(4) 1.1171(3) 0.0932(16) Uani 1 1 d . . . . .
H9 H 1.471554 0.238735 1.136878 0.112 Uiso 1 1 calc R U . . .
C10 C 0.9781(5) 0.3200(3) 1.1100(3) 0.0858(13) Uani 1 1 d . . . . .
H10 H 0.942263 0.361873 1.101168 0.103 Uiso 1 1 calc R U . . .
C11 C 0.9448(6) 0.2771(4) 1.1634(4) 0.1072(18) Uani 1 1 d . U . . .
H11 H 0.884603 0.284030 1.197249 0.129 Uiso 1 1 calc R U . . .
C12 C 1.0213(6) 0.2212(4) 1.1555(3) 0.1016(17) Uani 1 1 d . U . . .
H12 H 1.021002 0.182785 1.183875 0.122 Uiso 1 1 calc R U . . .
C13 C 1.0872(3) 0.4185(3) 0.7687(2) 0.0584(9) Uani 1 1 d . . . . .
H13 H 1.111924 0.389147 0.800349 0.070 Uiso 1 1 calc R U . . .
C14 C 1.1764(4) 0.4612(3) 0.7323(3) 0.0704(10) Uani 1 1 d . . . . .
H14 H 1.259569 0.460040 0.739012 0.084 Uiso 1 1 calc R U . . .
C15 C 1.1417(4) 0.5060(4) 0.6857(3) 0.0841(13) Uani 1 1 d . . . . .
H15 H 1.201100 0.535773 0.661079 0.101 Uiso 1 1 calc R U . . .
C16 C 1.0176(4) 0.5054(4) 0.6765(3) 0.0782(12) Uani 1 1 d . . . . .
H16 H 0.991951 0.534803 0.645189 0.094 Uiso 1 1 calc R U . . .
C17 C 0.9304(3) 0.4607(3) 0.7143(2) 0.0564(8) Uani 1 1 d . . . . .
C18 C 0.7948(3) 0.4619(3) 0.7105(3) 0.0606(9) Uani 1 1 d . . . . .
H18A H 0.791125 0.513691 0.759516 0.073 Uiso 1 1 calc R U . . .
H18B H 0.769295 0.472560 0.662335 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5772(3) 0.3814(3) 0.7219(2) 0.0610(9) Uani 1 1 d . . . . .
H19A H 0.586020 0.416021 0.781065 0.073 Uiso 0.518(11) 1 calc R U P A 1
H19B H 0.514181 0.318796 0.706129 0.073 Uiso 0.518(11) 1 calc R U P A 1
H19C H 0.523383 0.325006 0.726778 0.073 Uiso 0.482(11) 1 calc R U P A 2
H19D H 0.591898 0.434929 0.774455 0.073 Uiso 0.482(11) 1 calc R U P A 2
C30 C 0.6916(4) 0.2922(3) 0.6253(2) 0.0630(9) Uani 1 1 d . . . . .
H30A H 0.771970 0.304319 0.605911 0.076 Uiso 1 1 calc R U . . .
H30B H 0.625552 0.289335 0.584725 0.076 Uiso 1 1 calc R U . . .
C31 C 0.6567(3) 0.1975(3) 0.6330(2) 0.0616(9) Uani 1 1 d . . . . .
H31A H 0.575671 0.184936 0.651629 0.074 Uiso 1 1 calc R U . . .
H31B H 0.646128 0.147035 0.579144 0.074 Uiso 1 1 calc R U . . .
C32 C 0.5654(3) 0.2705(3) 0.8808(2) 0.0609(9) Uani 1 1 d . . . . .
H32 H 0.579333 0.334680 0.910253 0.073 Uiso 1 1 calc R U . . .
C33 C 0.4692(4) 0.2044(3) 0.8950(3) 0.0737(11) Uani 1 1 d . . . . .
H33 H 0.418995 0.224212 0.933214 0.088 Uiso 1 1 calc R U . . .
C34 C 0.4479(4) 0.1094(3) 0.8523(3) 0.0810(12) Uani 1 1 d . . . . .
H34 H 0.384894 0.064327 0.862284 0.097 Uiso 1 1 calc R U . . .
C35 C 0.5214(4) 0.0819(3) 0.7945(3) 0.0716(11) Uani 1 1 d . . . . .
H35 H 0.507051 0.017926 0.763463 0.086 Uiso 1 1 calc R U . . .
C36 C 0.6178(3) 0.1519(2) 0.7834(2) 0.0540(7) Uani 1 1 d . U . . .
C37 C 0.7068(4) 0.1253(3) 0.7252(3) 0.0625(9) Uani 1 1 d . . . . .
H37A H 0.777415 0.117764 0.754209 0.075 Uiso 1 1 calc R U . . .
H37B H 0.660590 0.064910 0.679140 0.075 Uiso 1 1 calc R U . . .
C38 C 0.8733(3) 0.1856(2) 0.6555(2) 0.0573(8) Uani 1 1 d . . . . .
H38A H 0.944585 0.204370 0.700075 0.069 Uiso 1 1 calc R U . . .
H38B H 0.897183 0.228744 0.628397 0.069 Uiso 1 1 calc R U . . .
C39 C 0.8557(3) 0.0860(3) 0.5931(2) 0.0588(9) Uani 1 1 d . . . . .
C40 C 0.8971(4) 0.0234(3) 0.6184(2) 0.0618(9) Uani 1 1 d . . . . .
H40 H 0.927767 0.041384 0.674348 0.074 Uiso 1 1 calc R U . . .
C41 C 0.8924(4) -0.0631(3) 0.5619(2) 0.0644(9) Uani 1 1 d . . . . .
H41 H 0.924901 -0.101360 0.579386 0.077 Uiso 1 1 calc R U . . .
C42 C 0.8393(3) -0.0949(3) 0.4776(2) 0.0620(9) Uani 1 1 d . . . . .
C43 C 0.8324(4) -0.1853(3) 0.4158(3) 0.0736(11) Uani 1 1 d . . . . .
H43 H 0.864819 -0.225003 0.431156 0.088 Uiso 1 1 calc R U . . .
C44 C 0.7797(4) -0.2129(3) 0.3359(3) 0.0783(12) Uani 1 1 d . . . . .
H44 H 0.776039 -0.271573 0.296800 0.094 Uiso 1 1 calc R U . . .
C45 C 0.7296(4) -0.1537(3) 0.3105(3) 0.0824(13) Uani 1 1 d . . . . .
H45 H 0.690476 -0.174816 0.255464 0.099 Uiso 1 1 calc R U . . .
C46 C 0.7387(4) -0.0661(3) 0.3666(3) 0.0764(11) Uani 1 1 d . . . . .
H46 H 0.708818 -0.026698 0.349071 0.092 Uiso 1 1 calc R U . . .
C47 C 0.7929(3) -0.0345(3) 0.4508(2) 0.0607(9) Uani 1 1 d . . . . .
C48 C 0.8047(4) 0.0575(3) 0.5106(2) 0.0633(9) Uani 1 1 d . . . . .
H48 H 0.777770 0.098452 0.493790 0.076 Uiso 1 1 calc R U . . .
B1 B 1.1934(6) 0.1840(3) 1.0661(3) 0.0763(13) Uani 1 1 d . . . . .
H1 H 1.200714 0.138651 1.089207 0.092 Uiso 1 1 calc R U . . .
C20 C 0.5239(16) 0.4334(11) 0.6763(11) 0.046(3) Uani 0.518(11) 1 d . . P A 1
C21 C 0.5647(13) 0.5362(10) 0.7095(8) 0.067(3) Uani 0.518(11) 1 d . . P A 1
H21 H 0.626094 0.572380 0.758141 0.080 Uiso 0.518(11) 1 calc R U P A 1
C22 C 0.5147(10) 0.5796(8) 0.6705(7) 0.071(3) Uani 0.518(11) 1 d . . P A 1
H22 H 0.542165 0.645618 0.692612 0.085 Uiso 0.518(11) 1 calc R U P A 1
C23 C 0.4212(11) 0.5269(12) 0.5965(10) 0.073(3) Uani 0.518(11) 1 d . . P A 1
C24 C 0.3631(11) 0.5775(10) 0.5611(7) 0.088(3) Uani 0.518(11) 1 d . U P A 1
H24 H 0.389967 0.643432 0.583013 0.106 Uiso 0.518(11) 1 calc R U P A 1
C25 C 0.2653(12) 0.5212(11) 0.4929(8) 0.094(3) Uani 0.518(11) 1 d . U P A 1
H25 H 0.222341 0.550393 0.469810 0.113 Uiso 0.518(11) 1 calc R U P A 1
C26 C 0.2268(13) 0.4194(12) 0.4557(8) 0.108(4) Uani 0.518(11) 1 d . U P A 1
H26 H 0.162451 0.383776 0.408503 0.130 Uiso 0.518(11) 1 calc R U P A 1
C27 C 0.2878(11) 0.3748(11) 0.4919(7) 0.099(4) Uani 0.518(11) 1 d . . P A 1
H27 H 0.264647 0.309004 0.468431 0.118 Uiso 0.518(11) 1 calc R U P A 1
C28 C 0.3822(12) 0.4282(11) 0.5624(8) 0.061(3) Uani 0.518(11) 1 d . . P A 1
C29 C 0.4402(13) 0.3831(10) 0.6046(10) 0.069(3) Uani 0.518(11) 1 d . . P A 1
H29 H 0.418211 0.317386 0.580914 0.083 Uiso 0.518(11) 1 calc R U P A 1
C20A C 0.507(2) 0.3967(13) 0.6560(14) 0.064(5) Uani 0.482(11) 1 d . . P A 2
C21A C 0.5228(13) 0.4934(14) 0.6765(10) 0.070(3) Uani 0.482(11) 1 d . . P A 2
H21A H 0.576094 0.538788 0.726369 0.084 Uiso 0.482(11) 1 calc R U P A 2
C24A C 0.3975(11) 0.6459(7) 0.5972(7) 0.114(4) Uani 0.482(11) 1 d G U P A 2
H24A H 0.405332 0.709281 0.612736 0.137 Uiso 0.482(11) 1 calc R U P A 2
C23A C 0.4703(9) 0.6206(8) 0.6462(6) 0.118(5) Uani 0.482(11) 1 d G . P A 2
H23A H 0.526858 0.667050 0.694379 0.141 Uiso 0.482(11) 1 calc R U P A 2
C22A C 0.4587(10) 0.5259(8) 0.6230(6) 0.078(5) Uani 0.482(11) 1 d G . P A 2
C27A C 0.3742(11) 0.4565(7) 0.5509(7) 0.080(6) Uani 0.482(11) 1 d G . P A 2
C26A C 0.3014(9) 0.4818(8) 0.5020(6) 0.113(6) Uani 0.482(11) 1 d G . P A 2
H26A H 0.244835 0.435399 0.453759 0.135 Uiso 0.482(11) 1 calc R U P A 2
C25A C 0.3130(10) 0.5765(9) 0.5252(7) 0.117(5) Uani 0.482(11) 1 d G U P A 2
H25A H 0.264318 0.593454 0.492425 0.140 Uiso 0.482(11) 1 calc R U P A 2
C28A C 0.3617(9) 0.3601(12) 0.5291(8) 0.083(3) Uani 0.482(11) 1 d . . P A 2
H28A H 0.310407 0.314479 0.478688 0.099 Uiso 0.482(11) 1 calc R U P A 2
C29A C 0.4257(13) 0.3307(12) 0.5824(11) 0.081(4) Uani 0.482(11) 1 d . . P A 2
H29A H 0.411965 0.266490 0.567243 0.097 Uiso 0.482(11) 1 calc R U P A 2
Cl1 Cl 0.8677(7) 0.2250(4) 0.3797(4) 0.147(2) Uani 0.495(10) 1 d D U P B 1
O1 O 0.913(2) 0.2680(13) 0.4696(8) 0.248(8) Uani 0.495(10) 1 d D U P B 1
O2 O 0.9696(17) 0.1926(15) 0.3451(12) 0.229(8) Uani 0.495(10) 1 d D U P B 1
O3 O 0.7412(16) 0.1477(13) 0.3584(15) 0.269(9) Uani 0.495(10) 1 d D U P B 1
O4 O 0.8433(16) 0.2883(9) 0.3439(9) 0.155(5) Uani 0.495(10) 1 d D U P B 1
Cl1A Cl 0.8038(17) 0.2051(10) 0.3412(10) 0.290(6) Uani 0.505(10) 1 d D U P B 2
O1A O 0.762(2) 0.2167(16) 0.4220(12) 0.250(9) Uani 0.505(10) 1 d D U P B 2
O2A O 0.7007(18) 0.1766(15) 0.2725(13) 0.291(9) Uani 0.505(10) 1 d D U P B 2
O3A O 0.885(3) 0.1468(17) 0.3292(16) 0.315(13) Uani 0.505(10) 1 d D U P B 2
O4A O 0.900(2) 0.3039(13) 0.3680(17) 0.262(11) Uani 0.505(10) 1 d D U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
N5 Fe1 N4 88.52(12) . . ?
N6 Fe1 N4 88.13(13) . . ?
N6 Fe1 N5 88.77(14) . . ?
C1 Fe1 N4 177.46(13) 2_767 . ?
C1 Fe1 N5 92.44(13) 2_767 . ?
C1 Fe1 N6 89.53(14) 2_767 . ?
C1 Fe1 C3 89.45(14) 2_767 . ?
C2 Fe1 N4 90.81(13) . . ?
C2 Fe1 N5 176.78(14) . . ?
C2 Fe1 N6 94.36(14) . . ?
C2 Fe1 C1 88.36(13) . 2_767 ?
C2 Fe1 C3 87.04(14) . . ?
C3 Fe1 N4 92.91(13) . . ?
C3 Fe1 N5 89.85(14) . . ?
C3 Fe1 N6 178.25(14) . . ?
N1 Fe2 N7 165.28(11) . . ?
N1 Fe2 N8 91.55(11) . . ?
N1 Fe2 N9 94.14(11) . . ?
N1 Fe2 N10 94.73(11) . . ?
N2 Fe2 N1 94.99(12) . . ?
N2 Fe2 N7 95.78(11) . . ?
N2 Fe2 N8 166.04(11) . . ?
N2 Fe2 N9 92.25(11) . . ?
N2 Fe2 N10 91.11(11) . . ?
N7 Fe2 N8 80.20(11) . . ?
N9 Fe2 N7 75.44(10) . . ?
N9 Fe2 N8 99.57(10) . . ?
N9 Fe2 N10 170.20(11) . . ?
N10 Fe2 N7 95.07(10) . . ?
N10 Fe2 N8 76.04(10) . . ?
C1 N1 Fe2 165.9(3) . . ?
C2 N2 Fe2 167.3(3) . . ?
N11 N4 Fe1 118.9(2) . . ?
C4 N4 Fe1 133.7(3) . . ?
C4 N4 N11 107.4(3) . . ?
N12 N5 Fe1 119.1(2) . . ?
C7 N5 Fe1 132.8(3) . . ?
C7 N5 N12 107.4(3) . . ?
N13 N6 Fe1 118.6(2) . . ?
C10 N6 Fe1 133.8(3) . . ?
C10 N6 N13 107.5(4) . . ?
C31 N7 Fe2 104.48(19) . . ?
C31 N7 C38 111.9(3) . . ?
C37 N7 Fe2 105.3(2) . . ?
C37 N7 C31 111.0(3) . . ?
C37 N7 C38 110.7(3) . . ?
C38 N7 Fe2 113.1(2) . . ?
C18 N8 Fe2 104.1(2) . . ?
C18 N8 C19 109.4(3) . . ?
C19 N8 Fe2 113.1(2) . . ?
C30 N8 Fe2 106.4(2) . . ?
C30 N8 C18 111.0(3) . . ?
C30 N8 C19 112.6(3) . . ?
C32 N9 Fe2 126.3(2) . . ?
C36 N9 Fe2 115.3(2) . . ?
C36 N9 C32 118.2(3) . . ?
C13 N10 Fe2 126.7(2) . . ?
C17 N10 Fe2 115.2(2) . . ?
C17 N10 C13 117.8(3) . . ?
N4 N11 B1 119.4(3) . . ?
C6 N11 N4 108.7(3) . . ?
C6 N11 B1 131.9(3) . . ?
N5 N12 C9 107.9(4) . . ?
N5 N12 B1 118.9(3) . . ?
C9 N12 B1 133.1(4) . . ?
N6 N13 B1 120.0(3) . . ?
C12 N13 N6 108.3(4) . . ?
C12 N13 B1 131.7(4) . . ?
N1 C1 Fe1 174.5(3) . 2_767 ?
N2 C2 Fe1 176.4(3) . . ?
N3 C3 Fe1 178.9(3) . . ?
N4 C4 H4 124.9 . . ?
N4 C4 C5 110.1(4) . . ?
C5 C4 H4 124.9 . . ?
C4 C5 H5 127.5 . . ?
C6 C5 C4 105.0(4) . . ?
C6 C5 H5 127.5 . . ?
N11 C6 C5 108.8(4) . . ?
N11 C6 H6 125.6 . . ?
C5 C6 H6 125.6 . . ?
N5 C7 H7 125.3 . . ?
N5 C7 C8 109.3(4) . . ?
C8 C7 H7 125.3 . . ?
C7 C8 H8 126.8 . . ?
C9 C8 C7 106.4(4) . . ?
C9 C8 H8 126.8 . . ?
N12 C9 H9 125.5 . . ?
C8 C9 N12 109.0(4) . . ?
C8 C9 H9 125.5 . . ?
N6 C10 H10 124.8 . . ?
N6 C10 C11 110.4(5) . . ?
C11 C10 H10 124.8 . . ?
C10 C11 H11 127.8 . . ?
C10 C11 C12 104.4(5) . . ?
C12 C11 H11 127.8 . . ?
N13 C12 C11 109.4(5) . . ?
N13 C12 H12 125.3 . . ?
C11 C12 H12 125.3 . . ?
N10 C13 H13 118.8 . . ?
N10 C13 C14 122.5(4) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(4) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(4) . . ?
C17 C16 H16 120.2 . . ?
N10 C17 C16 121.9(3) . . ?
N10 C17 C18 115.7(3) . . ?
C16 C17 C18 122.4(3) . . ?
N8 C18 C17 110.7(3) . . ?
N8 C18 H18A 109.5 . . ?
N8 C18 H18B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N8 C19 H19A 108.3 . . ?
N8 C19 H19B 108.3 . . ?
N8 C19 H19C 108.9 . . ?
N8 C19 H19D 108.9 . . ?
N8 C19 C20 115.9(6) . . ?
H19A C19 H19B 107.4 . . ?
H19C C19 H19D 107.7 . . ?
C20 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C20A C19 N8 113.5(9) . . ?
C20A C19 H19C 108.9 . . ?
C20A C19 H19D 108.9 . . ?
N8 C30 H30A 109.4 . . ?
N8 C30 H30B 109.4 . . ?
N8 C30 C31 111.0(3) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
N7 C31 C30 111.0(3) . . ?
N7 C31 H31A 109.4 . . ?
N7 C31 H31B 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
N9 C32 H32 119.0 . . ?
N9 C32 C33 122.0(4) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(4) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.7(4) . . ?
C36 C35 H35 120.7 . . ?
N9 C36 C35 122.5(3) . . ?
N9 C36 C37 117.0(3) . . ?
C35 C36 C37 120.5(3) . . ?
N7 C37 C36 111.5(3) . . ?
N7 C37 H37A 109.3 . . ?
N7 C37 H37B 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
N7 C38 H38A 108.3 . . ?
N7 C38 H38B 108.3 . . ?
N7 C38 C39 116.0(3) . . ?
H38A C38 H38B 107.4 . . ?
C39 C38 H38A 108.3 . . ?
C39 C38 H38B 108.3 . . ?
C40 C39 C38 120.3(3) . . ?
C48 C39 C38 120.2(3) . . ?
C48 C39 C40 119.5(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 120.9(4) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.0(4) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C43 123.0(4) . . ?
C41 C42 C47 119.2(3) . . ?
C47 C42 C43 117.8(4) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 120.9(4) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.1(4) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.7(5) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C42 119.6(4) . . ?
C46 C47 C48 121.8(4) . . ?
C48 C47 C42 118.6(3) . . ?
C39 C48 C47 120.7(4) . . ?
C39 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
N11 B1 N12 106.2(4) . . ?
N11 B1 H1 112.1 . . ?
N12 B1 H1 112.1 . . ?
N13 B1 N11 106.7(4) . . ?
N13 B1 N12 107.3(3) . . ?
N13 B1 H1 112.1 . . ?
C21 C20 C19 121.6(13) . . ?
C29 C20 C19 119.8(11) . . ?
C29 C20 C21 118.6(13) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(13) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(10) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 118.6(13) . . ?
C28 C23 C22 119.3(10) . . ?
C28 C23 C24 121.9(11) . . ?
C23 C24 H24 122.3 . . ?
C25 C24 C23 115.5(14) . . ?
C25 C24 H24 122.3 . . ?
C24 C25 H25 118.5 . . ?
C24 C25 C26 123.0(13) . . ?
C26 C25 H25 118.5 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.8(13) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(14) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C29 118.3(11) . . ?
C27 C28 C23 120.6(12) . . ?
C27 C28 C29 121.0(14) . . ?
C20 C29 C28 121.7(12) . . ?
C20 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C21A C20A C19 113.5(15) . . ?
C29A C20A C19 129.4(15) . . ?
C29A C20A C21A 117(2) . . ?
C20A C21A H21A 118.2 . . ?
C20A C21A C22A 123.5(17) . . ?
C22A C21A H21A 118.2 . . ?
C23A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C22A C21A 122.5(11) . . ?
C27A C22A C21A 117.2(11) . . ?
C27A C22A C23A 120.0 . . ?
C22A C27A C26A 120.0 . . ?
C22A C27A C28A 119.2(8) . . ?
C26A C27A C28A 120.8(8) . . ?
C27A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C27A C28A H28A 118.9 . . ?
C27A C28A C29A 122.1(12) . . ?
C29A C28A H28A 118.9 . . ?
C20A C29A C28A 120.7(16) . . ?
C20A C29A H29A 119.6 . . ?
C28A C29A H29A 119.6 . . ?
O1 Cl1 O3 108.9(11) . . ?
O2 Cl1 O1 105.3(11) . . ?
O2 Cl1 O3 114.2(12) . . ?
O2 Cl1 O4 108.8(9) . . ?
O4 Cl1 O1 115.4(10) . . ?
O4 Cl1 O3 104.5(10) . . ?
O1A Cl1A O4A 98.3(13) . . ?
O2A Cl1A O1A 114.4(14) . . ?
O2A Cl1A O3A 116.3(15) . . ?
O2A Cl1A O4A 115.2(14) . . ?
O3A Cl1A O1A 107.7(14) . . ?
O3A Cl1A O4A 102.8(14) . . ?
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 N4 1.997(3) . ?
Fe1 N5 1.996(3) . ?
Fe1 N6 1.985(3) . ?
Fe1 C1 1.933(3) 2_767 ?
Fe1 C2 1.910(4) . ?
Fe1 C3 1.935(4) . ?
Fe2 N1 2.121(3) . ?
Fe2 N2 2.121(3) . ?
Fe2 N7 2.282(3) . ?
Fe2 N8 2.286(3) . ?
Fe2 N9 2.192(3) . ?
Fe2 N10 2.201(3) . ?
N1 C1 1.144(4) . ?
N2 C2 1.171(5) . ?
N3 C3 1.153(5) . ?
N4 N11 1.362(4) . ?
N4 C4 1.324(5) . ?
N5 N12 1.365(4) . ?
N5 C7 1.343(5) . ?
N6 N13 1.364(5) . ?
N6 C10 1.333(5) . ?
N7 C31 1.493(5) . ?
N7 C37 1.477(5) . ?
N7 C38 1.508(4) . ?
N8 C18 1.493(5) . ?
N8 C19 1.508(4) . ?
N8 C30 1.471(5) . ?
N9 C32 1.347(4) . ?
N9 C36 1.338(4) . ?
N10 C13 1.359(4) . ?
N10 C17 1.350(4) . ?
N11 C6 1.351(5) . ?
N11 B1 1.543(6) . ?
N12 C9 1.371(6) . ?
N12 B1 1.550(7) . ?
N13 C12 1.338(6) . ?
N13 B1 1.536(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.388(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.345(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.377(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.373(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(5) . ?
C17 C18 1.508(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 C20 1.559(18) . ?
C19 C20A 1.49(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.524(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32 0.9300 . ?
C32 C33 1.382(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.372(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.395(5) . ?
C36 C37 1.510(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.521(5) . ?
C39 C40 1.419(5) . ?
C39 C48 1.381(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.366(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.406(6) . ?
C42 C43 1.440(5) . ?
C42 C47 1.430(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.347(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.421(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.364(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.408(6) . ?
C47 C48 1.430(5) . ?
C48 H48 0.9300 . ?
B1 H1 0.9800 . ?
C20 C21 1.450(15) . ?
C20 C29 1.33(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.347(17) . ?
C22 H22 0.9300 . ?
C22 C23 1.412(16) . ?
C23 C24 1.452(16) . ?
C23 C28 1.39(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.44(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.398(16) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(19) . ?
C28 C29 1.455(18) . ?
C29 H29 0.9300 . ?
C20A C21A 1.419(19) . ?
C20A C29A 1.38(3) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.475(18) . ?
C24A H24A 0.9300 . ?
C24A C23A 1.3900 . ?
C24A C25A 1.3900 . ?
C23A H23A 0.9300 . ?
C23A C22A 1.3900 . ?
C22A C27A 1.3900 . ?
C27A C26A 1.3900 . ?
C27A C28A 1.417(19) . ?
C26A H26A 0.9300 . ?
C26A C25A 1.3900 . ?
C25A H25A 0.9300 . ?
C28A H28A 0.9300 . ?
C28A C29A 1.44(2) . ?
C29A H29A 0.9300 . ?
Cl1 O1 1.463(11) . ?
Cl1 O2 1.459(11) . ?
Cl1 O3 1.493(12) . ?
Cl1 O4 1.463(10) . ?
Cl1A O1A 1.497(12) . ?
Cl1A O2A 1.448(12) . ?
Cl1A O3A 1.454(12) . ?
Cl1A O4A 1.511(13) . ?
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
Fe1 N4 N11 C6 -179.7(3) . . . . ?
Fe1 N4 N11 B1 -2.9(5) . . . . ?
Fe1 N4 C4 C5 -180.0(3) . . . . ?
Fe1 N5 N12 C9 170.2(3) . . . . ?
Fe1 N5 N12 B1 -5.4(5) . . . . ?
Fe1 N5 C7 C8 -169.7(3) . . . . ?
Fe1 N6 N13 C12 177.5(3) . . . . ?
Fe1 N6 N13 B1 -4.6(5) . . . . ?
Fe1 N6 C10 C11 -176.9(4) . . . . ?
Fe2 N7 C31 C30 45.2(3) . . . . ?
Fe2 N7 C37 C36 41.4(3) . . . . ?
Fe2 N7 C38 C39 168.2(3) . . . . ?
Fe2 N8 C18 C17 45.7(3) . . . . ?
Fe2 N8 C19 C20 160.8(7) . . . . ?
Fe2 N8 C19 C20A -177.4(8) . . . . ?
Fe2 N8 C30 C31 40.1(3) . . . . ?
Fe2 N9 C32 C33 -174.4(3) . . . . ?
Fe2 N9 C36 C35 175.5(3) . . . . ?
Fe2 N9 C36 C37 -1.7(4) . . . . ?
Fe2 N10 C13 C14 173.4(3) . . . . ?
Fe2 N10 C17 C16 -174.5(3) . . . . ?
Fe2 N10 C17 C18 8.6(4) . . . . ?
N4 N11 C6 C5 -0.7(5) . . . . ?
N4 N11 B1 N12 -55.9(5) . . . . ?
N4 N11 B1 N13 58.3(5) . . . . ?
N4 C4 C5 C6 0.0(5) . . . . ?
N5 N12 C9 C8 2.0(6) . . . . ?
N5 N12 B1 N11 60.8(5) . . . . ?
N5 N12 B1 N13 -53.0(5) . . . . ?
N5 C7 C8 C9 1.0(6) . . . . ?
N6 N13 C12 C11 0.1(6) . . . . ?
N6 N13 B1 N11 -54.1(5) . . . . ?
N6 N13 B1 N12 59.4(5) . . . . ?
N6 C10 C11 C12 -0.5(6) . . . . ?
N7 C38 C39 C40 -96.6(4) . . . . ?
N7 C38 C39 C48 86.4(4) . . . . ?
N8 C19 C20 C21 -83.7(14) . . . . ?
N8 C19 C20 C29 95.3(13) . . . . ?
N8 C19 C20A C21A -98.9(15) . . . . ?
N8 C19 C20A C29A 86(2) . . . . ?
N8 C30 C31 N7 -61.0(4) . . . . ?
N9 C32 C33 C34 0.4(6) . . . . ?
N9 C36 C37 N7 -28.7(5) . . . . ?
N10 C13 C14 C15 0.6(6) . . . . ?
N10 C17 C18 N8 -38.6(5) . . . . ?
N11 N4 C4 C5 -0.4(4) . . . . ?
N12 N5 C7 C8 0.2(5) . . . . ?
N13 N6 C10 C11 0.6(5) . . . . ?
C4 N4 N11 C6 0.7(4) . . . . ?
C4 N4 N11 B1 177.4(4) . . . . ?
C4 C5 C6 N11 0.5(5) . . . . ?
C6 N11 B1 N12 120.0(5) . . . . ?
C6 N11 B1 N13 -125.8(5) . . . . ?
C7 N5 N12 C9 -1.3(5) . . . . ?
C7 N5 N12 B1 -176.8(4) . . . . ?
C7 C8 C9 N12 -1.8(6) . . . . ?
C9 N12 B1 N11 -113.3(5) . . . . ?
C9 N12 B1 N13 132.8(5) . . . . ?
C10 N6 N13 C12 -0.4(5) . . . . ?
C10 N6 N13 B1 177.5(4) . . . . ?
C10 C11 C12 N13 0.2(7) . . . . ?
C12 N13 B1 N11 123.3(5) . . . . ?
C12 N13 B1 N12 -123.3(5) . . . . ?
C13 N10 C17 C16 0.0(6) . . . . ?
C13 N10 C17 C18 -176.9(3) . . . . ?
C13 C14 C15 C16 -0.6(7) . . . . ?
C14 C15 C16 C17 0.3(8) . . . . ?
C15 C16 C17 N10 0.0(7) . . . . ?
C15 C16 C17 C18 176.7(4) . . . . ?
C16 C17 C18 N8 144.5(4) . . . . ?
C17 N10 C13 C14 -0.3(5) . . . . ?
C18 N8 C19 C20 45.3(8) . . . . ?
C18 N8 C19 C20A 67.1(8) . . . . ?
C18 N8 C30 C31 152.7(3) . . . . ?
C19 N8 C18 C17 166.8(3) . . . . ?
C19 N8 C30 C31 -84.3(4) . . . . ?
C19 C20 C21 C22 -178.0(10) . . . . ?
C19 C20 C29 C28 176.4(10) . . . . ?
C19 C20A C21A C22A -177.3(10) . . . . ?
C19 C20A C29A C28A 176.4(15) . . . . ?
C30 N8 C18 C17 -68.4(4) . . . . ?
C30 N8 C19 C20 -78.6(8) . . . . ?
C30 N8 C19 C20A -56.8(9) . . . . ?
C31 N7 C37 C36 -71.2(4) . . . . ?
C31 N7 C38 C39 -74.1(4) . . . . ?
C32 N9 C36 C35 0.2(5) . . . . ?
C32 N9 C36 C37 -177.0(3) . . . . ?
C32 C33 C34 C35 -1.6(7) . . . . ?
C33 C34 C35 C36 2.1(7) . . . . ?
C34 C35 C36 N9 -1.5(6) . . . . ?
C34 C35 C36 C37 175.7(4) . . . . ?
C35 C36 C37 N7 154.1(4) . . . . ?
C36 N9 C32 C33 0.3(5) . . . . ?
C37 N7 C31 C30 158.2(3) . . . . ?
C37 N7 C38 C39 50.3(4) . . . . ?
C38 N7 C31 C30 -77.5(3) . . . . ?
C38 N7 C37 C36 163.9(3) . . . . ?
C38 C39 C40 C41 -174.1(3) . . . . ?
C38 C39 C48 C47 177.3(3) . . . . ?
C39 C40 C41 C42 -4.0(6) . . . . ?
C40 C39 C48 C47 0.2(5) . . . . ?
C40 C41 C42 C43 179.9(4) . . . . ?
C40 C41 C42 C47 1.8(6) . . . . ?
C41 C42 C43 C44 179.5(4) . . . . ?
C41 C42 C47 C46 -179.6(4) . . . . ?
C41 C42 C47 C48 1.3(5) . . . . ?
C42 C43 C44 C45 0.1(6) . . . . ?
C42 C47 C48 C39 -2.2(5) . . . . ?
C43 C42 C47 C46 2.2(5) . . . . ?
C43 C42 C47 C48 -176.9(3) . . . . ?
C43 C44 C45 C46 2.5(7) . . . . ?
C44 C45 C46 C47 -2.6(7) . . . . ?
C45 C46 C47 C42 0.2(6) . . . . ?
C45 C46 C47 C48 179.3(4) . . . . ?
C46 C47 C48 C39 178.6(4) . . . . ?
C47 C42 C43 C44 -2.4(6) . . . . ?
C48 C39 C40 C41 3.0(6) . . . . ?
B1 N11 C6 C5 -176.9(5) . . . . ?
B1 N12 C9 C8 176.6(5) . . . . ?
B1 N13 C12 C11 -177.4(5) . . . . ?
C20 C21 C22 C23 0.1(19) . . . . ?
C21 C20 C29 C28 -5(2) . . . . ?
C21 C22 C23 C24 174.9(11) . . . . ?
C21 C22 C23 C28 -1.5(18) . . . . ?
C22 C23 C24 C25 -174.9(11) . . . . ?
C22 C23 C28 C27 177.7(12) . . . . ?
C22 C23 C28 C29 -0.1(17) . . . . ?
C23 C24 C25 C26 -3.2(17) . . . . ?
C23 C28 C29 C20 3.3(18) . . . . ?
C24 C23 C28 C27 1.3(17) . . . . ?
C24 C23 C28 C29 -176.4(12) . . . . ?
C24 C25 C26 C27 2.3(18) . . . . ?
C25 C26 C27 C28 0.6(17) . . . . ?
C26 C27 C28 C23 -2.3(16) . . . . ?
C26 C27 C28 C29 175.3(11) . . . . ?
C27 C28 C29 C20 -174.5(12) . . . . ?
C28 C23 C24 C25 1.4(17) . . . . ?
C29 C20 C21 C22 3(2) . . . . ?
C20A C21A C22A C23A 176.9(14) . . . . ?
C20A C21A C22A C27A 3.3(18) . . . . ?
C21A C20A C29A C28A 1(3) . . . . ?
C21A C22A C27A C26A 173.7(10) . . . . ?
C21A C22A C27A C28A -5.0(10) . . . . ?
C24A C23A C22A C21A -173.4(11) . . . . ?
C24A C23A C22A C27A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C23A C22A C27A C26A 0.0 . . . . ?
C23A C22A C27A C28A -178.8(11) . . . . ?
C22A C27A C26A C25A 0.0 . . . . ?
C22A C27A C28A C29A 5.1(14) . . . . ?
C27A C26A C25A C24A 0.0 . . . . ?
C27A C28A C29A C20A -3(2) . . . . ?
C26A C27A C28A C29A -173.6(9) . . . . ?
C25A C24A C23A C22A 0.0 . . . . ?
C28A C27A C26A C25A 178.8(11) . . . . ?
C29A C20A C21A C22A -1(3) . . . . ?
