#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:51:51 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302694 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/93/7719388.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_7719388
loop_
_publ_author_name
'Kelly, Conor T.'
'Cuza, Emmelyne'
'Pasquetti, Eoin'
'Quinn, Niall'
'Griffin, Michael'
'Nockemann, Peter'
'Müller-Bunz, Helge'
'Bruno-Colmenarez, Julia'
'Felton, Solveig'
'Lada, Zoi G.'
'Morgan, Grace G.'
_publ_section_title
;
 Symmetric and asymmetric ligands for FeIII spin crossover -
 the influence of the C₂ axis.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14522
_journal_page_last               14532
_journal_paper_doi               10.1039/d5dt01833a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C37 H58 Fe N4 O2, Cl O4'
_chemical_formula_sum            'C37 H58 Cl Fe N4 O6'
_chemical_formula_weight         746.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2025-06-04
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-06-04 deposited with the CCDC.	2025-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.379(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.924(6)
_cell_length_b                   10.853(3)
_cell_length_c                   20.187(6)
_cell_measurement_reflns_used    6260
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.18
_cell_volume                     3745.9(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56942
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.951
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.9025
_exptl_absorpt_correction_T_min  0.8027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7343
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0407
_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)+(0.0545P)²+3.2417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6516
_reflns_number_total             7343
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01833a2.cif
_cod_data_source_block           1-14_mor65
_cod_depositor_comments
'Adding full bibliography for 7719387--7719420.cif.'
_cod_original_cell_volume        3746(2)
_cod_database_code               7719388
_shelx_shelxl_version_number     2019/3
_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   0.903
_shelx_estimated_absorpt_t_min   0.859
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C17A = N2-C17B = N1-C16A = N1-C16B
 1.48 with sigma of 0.02
 N2-C17B = N2A-C17A
 1.48 with sigma of 0.02
 Fe-N2 \\sim Fe-N2A
 with sigma of 0.02
 C17A-N2 \\sim C17A-N2A
 with sigma of 0.02
 C17B-N2 \\sim C17B-N2A
 with sigma of 0.02
 N2-C18 \\sim N2A-C18
 with sigma of 0.02
3. Others
 Sof(C16B)=Sof(H16C)=Sof(H16D)=Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(N2)=Sof(H2)=
 Sof(H18C)=Sof(H18D)=1-FVAR(1)
 Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H18A)=
 Sof(H18B)=Sof(N2A)=Sof(H2A)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 N2(H2), N2A(H2A)
4.b Secondary CH2 refined with riding coordinates:
 C16A(H16A,H16B), C17A(H17A,H17B), C16B(H16C,H16D), C17B(H17C,H17D), C18(H18C,
 H18D), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C15(H15), C23(H23), C25(H25), C27(H27)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Fe Fe 0.49108(2) 0.12838(2) 0.32593(2) 0.01599(9) Uani 1 1 d D . . . .
O1 O 0.56124(8) -0.00660(12) 0.36492(7) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.63256(11) -0.02358(17) 0.41707(10) 0.0154(4) Uani 1 1 d . . . . .
C2 C 0.66963(12) -0.14063(17) 0.42611(10) 0.0155(4) Uani 1 1 d . . . . .
C7 C 0.62895(12) -0.24536(18) 0.37183(11) 0.0201(4) Uani 1 1 d . . . . .
C8 C 0.55251(13) -0.28146(19) 0.37596(13) 0.0264(5) Uani 1 1 d . . . . .
H8A H 0.564391 -0.315442 0.424566 0.040 Uiso 1 1 calc R U . . .
H8B H 0.525051 -0.343531 0.338431 0.040 Uiso 1 1 calc R U . . .
H8C H 0.519290 -0.208440 0.367511 0.040 Uiso 1 1 calc R U . . .
C9 C 0.61132(14) -0.2047(2) 0.29312(11) 0.0259(5) Uani 1 1 d . . . . .
H9A H 0.575499 -0.134248 0.279365 0.039 Uiso 1 1 calc R U . . .
H9B H 0.587091 -0.273096 0.259211 0.039 Uiso 1 1 calc R U . . .
H9C H 0.660154 -0.181020 0.290757 0.039 Uiso 1 1 calc R U . . .
C10 C 0.68075(14) -0.3605(2) 0.38888(13) 0.0304(5) Uani 1 1 d . . . . .
H10A H 0.730276 -0.339644 0.387055 0.046 Uiso 1 1 calc R U . . .
H10B H 0.653872 -0.424528 0.352546 0.046 Uiso 1 1 calc R U . . .
H10C H 0.691208 -0.390794 0.437942 0.046 Uiso 1 1 calc R U . . .
C3 C 0.74175(12) -0.15560(18) 0.48533(11) 0.0175(4) Uani 1 1 d . . . . .
H3 H 0.766248 -0.233886 0.491613 0.021 Uiso 1 1 calc R U . . .
C4 C 0.78129(12) -0.06329(18) 0.53679(10) 0.0183(4) Uani 1 1 d . . . . .
C11 C 0.86118(12) -0.0887(2) 0.60106(11) 0.0215(4) Uani 1 1 d . . . . .
C12 C 0.88244(15) 0.0110(3) 0.66054(13) 0.0409(7) Uani 1 1 d . . . . .
H12A H 0.840830 0.017073 0.677047 0.061 Uiso 1 1 calc R U . . .
H12B H 0.888313 0.090487 0.640363 0.061 Uiso 1 1 calc R U . . .
H12C H 0.931744 -0.010823 0.702137 0.061 Uiso 1 1 calc R U . . .
C13 C 0.92424(14) -0.0881(3) 0.57361(13) 0.0365(6) Uani 1 1 d . . . . .
H13A H 0.975119 -0.104634 0.614575 0.055 Uiso 1 1 calc R U . . .
H13B H 0.925485 -0.007400 0.552390 0.055 Uiso 1 1 calc R U . . .
H13C H 0.912890 -0.152013 0.536114 0.055 Uiso 1 1 calc R U . . .
C14 C 0.86133(18) -0.2107(3) 0.63809(17) 0.0612(10) Uani 1 1 d . . . . .
H14A H 0.817941 -0.212186 0.652363 0.092 Uiso 1 1 calc R U . . .
H14B H 0.910935 -0.220202 0.681802 0.092 Uiso 1 1 calc R U . . .
H14C H 0.855216 -0.278474 0.603954 0.092 Uiso 1 1 calc R U . . .
C5 C 0.74681(12) 0.05128(18) 0.52471(11) 0.0196(4) Uani 1 1 d . . . . .
H5 H 0.772916 0.117126 0.556942 0.024 Uiso 1 1 calc R U . . .
C6 C 0.67347(12) 0.07282(17) 0.46542(10) 0.0177(4) Uani 1 1 d . . . . .
C15 C 0.64339(14) 0.19646(19) 0.45771(11) 0.0256(5) Uani 1 1 d . . . . .
H15 H 0.676134 0.256319 0.491107 0.031 Uiso 1 1 calc R U . . .
N1 N 0.57611(13) 0.23357(16) 0.40969(10) 0.0319(5) Uani 1 1 d D . . . .
C16A C 0.5428(4) 0.3556(4) 0.4187(3) 0.0209(13) Uani 0.506(9) 1 d D . P A 1
H16A H 0.518963 0.346770 0.453551 0.025 Uiso 0.506(9) 1 calc R U P A 1
H16B H 0.584940 0.417927 0.438382 0.025 Uiso 0.506(9) 1 calc R U P A 1
C17A C 0.4817(3) 0.3964(3) 0.3449(3) 0.0203(14) Uani 0.506(9) 1 d D . P A 1
H17A H 0.455028 0.470978 0.351086 0.024 Uiso 0.506(9) 1 calc R U P A 1
H17B H 0.507393 0.417903 0.312828 0.024 Uiso 0.506(9) 1 calc R U P A 1
C16B C 0.5713(4) 0.3717(4) 0.4036(3) 0.0206(13) Uani 0.494(9) 1 d D . P A 2
H16C H 0.580701 0.401585 0.361698 0.025 Uiso 0.494(9) 1 calc R U P A 2
H16D H 0.608567 0.411979 0.449228 0.025 Uiso 0.494(9) 1 calc R U P A 2
C17B C 0.4871(3) 0.3914(4) 0.3910(3) 0.0219(15) Uani 0.494(9) 1 d D . P A 2
H17C H 0.481386 0.373933 0.436615 0.026 Uiso 0.494(9) 1 calc R U P A 2
H17D H 0.471483 0.477932 0.376669 0.026 Uiso 0.494(9) 1 calc R U P A 2
N2 N 0.4365(5) 0.3062(9) 0.3314(5) 0.021(2) Uani 0.494(9) 1 d D . P A 2
H2 H 0.429749 0.349558 0.285314 0.025 Uiso 0.494(9) 1 calc R U P A 2
C18 C 0.35530(12) 0.30068(19) 0.32661(12) 0.0233(4) Uani 1 1 d D . . . .
H18C H 0.322438 0.244359 0.286692 0.028 Uiso 0.494(9) 1 calc R U P A 2
H18D H 0.331121 0.383551 0.316320 0.028 Uiso 0.494(9) 1 calc R U P A 2
H18A H 0.313730 0.252190 0.287865 0.028 Uiso 0.506(9) 1 calc R U P A 1
H18B H 0.336495 0.386840 0.321354 0.028 Uiso 0.506(9) 1 calc R U P A 1
C19 C 0.36182(16) 0.2534(2) 0.40038(14) 0.0343(6) Uani 1 1 d . . . . .
H19A H 0.381249 0.322198 0.435893 0.041 Uiso 1 1 calc R U . . .
H19B H 0.308337 0.233803 0.394429 0.041 Uiso 1 1 calc R U . . .
C20 C 0.41326(14) 0.1415(2) 0.43499(12) 0.0262(5) Uani 1 1 d . . . . .
H20A H 0.466110 0.170268 0.468979 0.031 Uiso 1 1 calc R U . . .
H20B H 0.391195 0.095753 0.464211 0.031 Uiso 1 1 calc R U . . .
N3 N 0.42048(11) 0.05628(16) 0.38072(10) 0.0216(4) Uani 1 1 d . . . . .
H3A H 0.4506(15) -0.003(2) 0.4061(14) 0.033(7) Uiso 1 1 d . . . . .
C21 C 0.34510(13) 0.00197(19) 0.32877(12) 0.0251(5) Uani 1 1 d . . . . .
H21A H 0.304399 0.066698 0.309972 0.030 Uiso 1 1 calc R U . . .
H21B H 0.327787 -0.061475 0.353853 0.030 Uiso 1 1 calc R U . . .
C22 C 0.35722(13) -0.05525(19) 0.26626(12) 0.0240(5) Uani 1 1 d . . . . .
H22A H 0.387258 -0.132820 0.282635 0.029 Uiso 1 1 calc R U . . .
H22B H 0.306051 -0.074549 0.225225 0.029 Uiso 1 1 calc R U . . .
N4 N 0.40031(10) 0.03261(15) 0.24201(9) 0.0185(4) Uani 1 1 d . . . . .
C23 C 0.37694(12) 0.04920(17) 0.17285(11) 0.0178(4) Uani 1 1 d . . . . .
H23 H 0.329371 0.010381 0.141253 0.021 Uiso 1 1 calc R U . . .
C24 C 0.41622(12) 0.12132(17) 0.13864(11) 0.0171(4) Uani 1 1 d . . . . .
C25 C 0.38203(12) 0.12270(18) 0.06145(11) 0.0189(4) Uani 1 1 d . . . . .
H25 H 0.332781 0.084018 0.035159 0.023 Uiso 1 1 calc R U . . .
C26 C 0.41825(12) 0.17864(17) 0.02337(10) 0.0180(4) Uani 1 1 d . . . . .
C30 C 0.38445(12) 0.18257(19) -0.06056(11) 0.0220(4) Uani 1 1 d . . . . .
C31 C 0.44149(15) 0.1192(2) -0.08572(12) 0.0289(5) Uani 1 1 d . . . . .
H31A H 0.492055 0.161663 -0.064187 0.043 Uiso 1 1 calc R U . . .
H31B H 0.420205 0.122564 -0.139310 0.043 Uiso 1 1 calc R U . . .
H31C H 0.448545 0.033025 -0.069692 0.043 Uiso 1 1 calc R U . . .
C32 C 0.37225(13) 0.3174(2) -0.08615(11) 0.0248(5) Uani 1 1 d . . . . .
H32A H 0.334358 0.356301 -0.071553 0.037 Uiso 1 1 calc R U . . .
H32B H 0.352432 0.320367 -0.139636 0.037 Uiso 1 1 calc R U . . .
H32C H 0.422165 0.361521 -0.063590 0.037 Uiso 1 1 calc R U . . .
C33 C 0.30603(15) 0.1156(2) -0.09623(12) 0.0363(6) Uani 1 1 d . . . . .
H33A H 0.312804 0.029691 -0.079695 0.055 Uiso 1 1 calc R U . . .
H33B H 0.286807 0.118026 -0.149673 0.055 Uiso 1 1 calc R U . . .
H33C H 0.268162 0.156083 -0.082221 0.055 Uiso 1 1 calc R U . . .
C27 C 0.49192(12) 0.23234(17) 0.06508(10) 0.0164(4) Uani 1 1 d . . . . .
H27 H 0.517831 0.270572 0.039293 0.020 Uiso 1 1 calc R U . . .
C28 C 0.52911(11) 0.23338(16) 0.14065(10) 0.0146(4) Uani 1 1 d . . . . .
C34 C 0.61204(11) 0.28671(18) 0.18215(10) 0.0164(4) Uani 1 1 d . . . . .
C35 C 0.61188(13) 0.3945(2) 0.23122(12) 0.0262(5) Uani 1 1 d . . . . .
H35A H 0.664058 0.431725 0.253712 0.039 Uiso 1 1 calc R U . . .
H35B H 0.597793 0.364217 0.269721 0.039 Uiso 1 1 calc R U . . .
H35C H 0.573675 0.456320 0.201591 0.039 Uiso 1 1 calc R U . . .
C36 C 0.66746(12) 0.1844(2) 0.22842(11) 0.0230(4) Uani 1 1 d . . . . .
H36A H 0.666720 0.116037 0.196440 0.034 Uiso 1 1 calc R U . . .
H36B H 0.650264 0.154940 0.265013 0.034 Uiso 1 1 calc R U . . .
H36C H 0.720724 0.217190 0.253280 0.034 Uiso 1 1 calc R U . . .
C37 C 0.64400(12) 0.3362(2) 0.12941(11) 0.0235(4) Uani 1 1 d . . . . .
H37A H 0.609106 0.400615 0.098555 0.035 Uiso 1 1 calc R U . . .
H37B H 0.647068 0.268933 0.098361 0.035 Uiso 1 1 calc R U . . .
H37C H 0.696291 0.370713 0.157536 0.035 Uiso 1 1 calc R U . . .
C29 C 0.48892(12) 0.18006(17) 0.17925(10) 0.0162(4) Uani 1 1 d . . . . .
O2 O 0.51992(8) 0.18470(14) 0.25152(7) 0.0213(3) Uani 1 1 d . . . . .
Cl Cl 0.32864(3) 0.66052(5) 0.36956(3) 0.02432(13) Uani 1 1 d . . . . .
O3 O 0.32599(11) 0.55369(15) 0.41050(9) 0.0351(4) Uani 1 1 d . . . . .
O4 O 0.25977(9) 0.73378(14) 0.35385(9) 0.0318(4) Uani 1 1 d . . . . .
O5 O 0.39706(10) 0.73276(17) 0.41198(10) 0.0379(4) Uani 1 1 d . . . . .
O6 O 0.33028(11) 0.62378(16) 0.30193(9) 0.0388(4) Uani 1 1 d . . . . .
N2A N 0.4239(5) 0.2994(9) 0.3102(5) 0.0184(17) Uani 0.506(9) 1 d D . P A 1
H2A H 0.402530 0.316751 0.256438 0.022 Uiso 0.506(9) 1 calc R U P A 1
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'
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
O1 Fe N1 85.85(7) . . ?
O1 Fe N2 155.1(2) . . ?
O1 Fe N3 89.12(7) . . ?
O1 Fe N4 97.87(6) . . ?
O1 Fe N2A 165.4(2) . . ?
N1 Fe N2 72.5(2) . . ?
N1 Fe N3 102.02(8) . . ?
N1 Fe N2A 81.6(2) . . ?
N3 Fe N2 83.6(3) . . ?
N4 Fe N1 175.96(7) . . ?
N4 Fe N2 103.5(2) . . ?
N4 Fe N3 76.56(7) . . ?
N4 Fe N2A 94.5(2) . . ?
O2 Fe O1 100.84(6) . . ?
O2 Fe N1 94.63(8) . . ?
O2 Fe N2 93.3(3) . . ?
O2 Fe N3 161.20(7) . . ?
O2 Fe N4 86.24(7) . . ?
O2 Fe N2A 87.6(2) . . ?
N2A Fe N3 86.3(2) . . ?
C1 O1 Fe 136.81(12) . . ?
O1 C1 C2 120.34(17) . . ?
O1 C1 C6 121.13(17) . . ?
C6 C1 C2 118.53(18) . . ?
C1 C2 C7 119.97(17) . . ?
C3 C2 C1 117.64(17) . . ?
C3 C2 C7 122.39(17) . . ?
C2 C7 C9 110.14(17) . . ?
C8 C7 C2 110.23(17) . . ?
C8 C7 C9 109.65(18) . . ?
C10 C7 C2 111.46(17) . . ?
C10 C7 C8 107.85(18) . . ?
C10 C7 C9 107.43(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C3 H3 117.6 . . ?
C2 C3 C4 124.72(18) . . ?
C4 C3 H3 117.6 . . ?
C3 C4 C11 121.02(18) . . ?
C5 C4 C3 116.81(18) . . ?
C5 C4 C11 122.09(18) . . ?
C12 C11 C4 111.52(18) . . ?
C13 C11 C4 109.52(17) . . ?
C13 C11 C12 107.4(2) . . ?
C13 C11 C14 110.3(2) . . ?
C14 C11 C4 111.40(18) . . ?
C14 C11 C12 106.6(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.28(18) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C15 122.74(18) . . ?
C5 C6 C1 120.78(18) . . ?
C5 C6 C15 116.48(18) . . ?
C6 C15 H15 116.9 . . ?
N1 C15 C6 126.11(19) . . ?
N1 C15 H15 116.9 . . ?
C15 N1 Fe 127.11(14) . . ?
C15 N1 C16A 120.8(2) . . ?
C15 N1 C16B 112.2(3) . . ?
C16A N1 Fe 111.0(2) . . ?
C16B N1 Fe 118.5(2) . . ?
N1 C16A H16A 109.9 . . ?
N1 C16A H16B 109.9 . . ?
H16A C16A H16B 108.3 . . ?
C17A C16A N1 108.7(4) . . ?
C17A C16A H16A 109.9 . . ?
C17A C16A H16B 109.9 . . ?
C16A C17A H17A 109.4 . . ?
C16A C17A H17B 109.4 . . ?
H17A C17A H17B 108.0 . . ?
N2A C17A C16A 111.2(5) . . ?
N2A C17A H17A 109.4 . . ?
N2A C17A H17B 109.4 . . ?
N1 C16B H16C 111.7 . . ?
N1 C16B H16D 111.7 . . ?
N1 C16B C17B 100.1(5) . . ?
H16C C16B H16D 109.5 . . ?
C17B C16B H16C 111.7 . . ?
C17B C16B H16D 111.7 . . ?
C16B C17B H17C 110.1 . . ?
C16B C17B H17D 110.1 . . ?
H17C C17B H17D 108.4 . . ?
N2 C17B C16B 108.2(5) . . ?
N2 C17B H17C 110.1 . . ?
N2 C17B H17D 110.1 . . ?
Fe N2 H2 103.9 . . ?
C17B N2 Fe 115.3(5) . . ?
C17B N2 H2 103.9 . . ?
C17B N2 C18 111.2(6) . . ?
C18 N2 Fe 116.7(6) . . ?
C18 N2 H2 103.9 . . ?
N2 C18 H18C 110.2 . . ?
N2 C18 H18D 110.2 . . ?
N2 C18 C19 107.4(4) . . ?
H18C C18 H18D 108.5 . . ?
H18A C18 H18B 106.9 . . ?
C19 C18 H18C 110.2 . . ?
C19 C18 H18D 110.2 . . ?
C19 C18 H18A 107.2 . . ?
C19 C18 H18B 107.2 . . ?
N2A C18 H18A 107.2 . . ?
N2A C18 H18B 107.2 . . ?
N2A C18 C19 120.4(4) . . ?
C18 C19 H19A 107.6 . . ?
C18 C19 H19B 107.6 . . ?
H19A C19 H19B 107.0 . . ?
C20 C19 C18 118.83(19) . . ?
C20 C19 H19A 107.6 . . ?
C20 C19 H19B 107.6 . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
N3 C20 C19 113.62(18) . . ?
N3 C20 H20A 108.8 . . ?
N3 C20 H20B 108.8 . . ?
Fe N3 H3A 100.1(18) . . ?
C20 N3 Fe 114.53(13) . . ?
C20 N3 H3A 105.8(17) . . ?
C21 N3 Fe 113.03(13) . . ?
C21 N3 C20 113.88(18) . . ?
C21 N3 H3A 108.0(17) . . ?
N3 C21 H21A 110.1 . . ?
N3 C21 H21B 110.1 . . ?
N3 C21 C22 108.06(17) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.1 . . ?
C22 C21 H21B 110.1 . . ?
C21 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
N4 C22 C21 108.46(17) . . ?
N4 C22 H22A 110.0 . . ?
N4 C22 H22B 110.0 . . ?
C22 N4 Fe 115.57(13) . . ?
C23 N4 Fe 126.13(14) . . ?
C23 N4 C22 118.17(17) . . ?
N4 C23 H23 117.0 . . ?
N4 C23 C24 126.06(19) . . ?
C24 C23 H23 117.0 . . ?
C25 C24 C23 116.67(18) . . ?
C25 C24 C29 120.50(18) . . ?
C29 C24 C23 122.63(18) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.47(18) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C30 124.02(18) . . ?
C25 C26 C27 116.89(18) . . ?
C27 C26 C30 119.07(18) . . ?
C26 C30 C31 109.44(17) . . ?
C26 C30 C32 109.23(16) . . ?
C32 C30 C31 109.91(18) . . ?
C33 C30 C26 111.62(17) . . ?
C33 C30 C31 108.00(19) . . ?
C33 C30 C32 108.62(18) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C27 H27 117.6 . . ?
C28 C27 C26 124.71(18) . . ?
C28 C27 H27 117.6 . . ?
C27 C28 C34 121.51(17) . . ?
C27 C28 C29 117.57(17) . . ?
C29 C28 C34 120.90(16) . . ?
C35 C34 C28 110.75(16) . . ?
C35 C34 C36 110.36(16) . . ?
C36 C34 C28 109.25(16) . . ?
C37 C34 C28 111.58(16) . . ?
C37 C34 C35 107.02(17) . . ?
C37 C34 C36 107.82(17) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C24 C29 C28 118.71(17) . . ?
O2 C29 C24 121.24(18) . . ?
O2 C29 C28 120.05(17) . . ?
C29 O2 Fe 135.85(13) . . ?
O3 Cl O4 108.69(11) . . ?
O3 Cl O5 109.96(11) . . ?
O5 Cl O4 109.16(10) . . ?
O6 Cl O3 110.08(10) . . ?
O6 Cl O4 109.28(11) . . ?
O6 Cl O5 109.65(11) . . ?
Fe N2A H2A 104.9 . . ?
C17A N2A Fe 105.8(5) . . ?
C17A N2A C18 115.8(6) . . ?
C17A N2A H2A 104.9 . . ?
C18 N2A Fe 119.2(6) . . ?
C18 N2A H2A 104.9 . . ?
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
Fe O1 1.9059(14) . ?
Fe N1 2.1022(19) . ?
Fe N2 2.214(9) . ?
Fe N3 2.2108(18) . ?
Fe N4 2.0992(18) . ?
Fe O2 1.9054(15) . ?
Fe N2A 2.194(8) . ?
O1 C1 1.321(2) . ?
C1 C2 1.425(3) . ?
C1 C6 1.414(3) . ?
C2 C7 1.537(3) . ?
C2 C3 1.385(3) . ?
C7 C8 1.535(3) . ?
C7 C9 1.541(3) . ?
C7 C10 1.533(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.406(3) . ?
C4 C11 1.537(3) . ?
C4 C5 1.377(3) . ?
C11 C12 1.536(3) . ?
C11 C13 1.516(3) . ?
C11 C14 1.520(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.410(3) . ?
C6 C15 1.440(3) . ?
C15 H15 0.9500 . ?
C15 N1 1.290(3) . ?
N1 C16A 1.511(5) . ?
N1 C16B 1.503(5) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.508(7) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A N2A 1.462(10) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.518(9) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B N2 1.495(8) . ?
N2 H2 1.0000 . ?
N2 C18 1.499(9) . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.529(3) . ?
C18 N2A 1.472(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.526(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 N3 1.484(3) . ?
N3 H3A 0.87(3) . ?
N3 C21 1.483(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.509(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 N4 1.468(3) . ?
N4 C23 1.284(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.443(3) . ?
C24 C25 1.408(3) . ?
C24 C29 1.416(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(3) . ?
C26 C30 1.534(3) . ?
C26 C27 1.409(3) . ?
C30 C31 1.538(3) . ?
C30 C32 1.536(3) . ?
C30 C33 1.527(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.379(3) . ?
C28 C34 1.540(3) . ?
C28 C29 1.424(3) . ?
C34 C35 1.533(3) . ?
C34 C36 1.538(3) . ?
C34 C37 1.529(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C29 O2 1.320(2) . ?
Cl O3 1.4372(17) . ?
Cl O4 1.4411(17) . ?
Cl O5 1.4402(18) . ?
Cl O6 1.4355(17) . ?
N2A H2A 1.0000 . ?
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
Fe O1 C1 C2 -174.17(13) . . . . ?
Fe O1 C1 C6 6.4(3) . . . . ?
Fe N1 C16A C17A -32.2(6) . . . . ?
Fe N1 C16B C17B 52.3(5) . . . . ?
Fe N2 C18 C19 74.9(5) . . . . ?
Fe N3 C21 C22 32.89(19) . . . . ?
Fe N4 C23 C24 11.2(3) . . . . ?
O1 C1 C2 C7 4.2(3) . . . . ?
O1 C1 C2 C3 -174.91(17) . . . . ?
O1 C1 C6 C5 174.65(18) . . . . ?
O1 C1 C6 C15 -5.0(3) . . . . ?
C1 C2 C7 C8 -63.6(2) . . . . ?
C1 C2 C7 C9 57.6(2) . . . . ?
C1 C2 C7 C10 176.72(18) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C1 C6 C15 N1 3.3(4) . . . . ?
C2 C1 C6 C5 -4.8(3) . . . . ?
C2 C1 C6 C15 175.60(19) . . . . ?
C2 C3 C4 C11 179.76(18) . . . . ?
C2 C3 C4 C5 -3.2(3) . . . . ?
C7 C2 C3 C4 -179.62(19) . . . . ?
C3 C2 C7 C8 115.5(2) . . . . ?
C3 C2 C7 C9 -123.4(2) . . . . ?
C3 C2 C7 C10 -4.3(3) . . . . ?
C3 C4 C11 C12 -164.6(2) . . . . ?
C3 C4 C11 C13 76.6(3) . . . . ?
C3 C4 C11 C14 -45.7(3) . . . . ?
C3 C4 C5 C6 3.0(3) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C4 C5 C6 C15 -179.42(19) . . . . ?
C11 C4 C5 C6 179.98(18) . . . . ?
C5 C4 C11 C12 18.5(3) . . . . ?
C5 C4 C11 C13 -100.2(2) . . . . ?
C5 C4 C11 C14 137.5(3) . . . . ?
C5 C6 C15 N1 -176.3(2) . . . . ?
C6 C1 C2 C7 -176.43(17) . . . . ?
C6 C1 C2 C3 4.5(3) . . . . ?
C6 C15 N1 Fe -2.2(4) . . . . ?
C6 C15 N1 C16A 164.4(4) . . . . ?
C6 C15 N1 C16B -164.9(4) . . . . ?
C15 N1 C16A C17A 159.3(4) . . . . ?
C15 N1 C16B C17B -143.2(4) . . . . ?
N1 C16A C17A N2A 52.3(8) . . . . ?
N1 C16B C17B N2 -49.3(6) . . . . ?
C16A C17A N2A Fe -44.4(6) . . . . ?
C16A C17A N2A C18 90.0(8) . . . . ?
C16B C17B N2 Fe 32.2(8) . . . . ?
C16B C17B N2 C18 168.0(6) . . . . ?
C17B N2 C18 C19 -60.2(7) . . . . ?
N2 C18 C19 C20 -46.4(4) . . . . ?
C18 C19 C20 N3 -28.0(3) . . . . ?
C19 C18 N2A Fe 51.3(7) . . . . ?
C19 C18 N2A C17A -76.8(7) . . . . ?
C19 C20 N3 Fe 70.8(2) . . . . ?
C19 C20 N3 C21 -61.4(2) . . . . ?
C20 N3 C21 C22 165.85(17) . . . . ?
N3 C21 C22 N4 -46.3(2) . . . . ?
C21 C22 N4 Fe 40.6(2) . . . . ?
C21 C22 N4 C23 -135.56(19) . . . . ?
C22 N4 C23 C24 -173.15(18) . . . . ?
N4 C23 C24 C25 177.22(19) . . . . ?
N4 C23 C24 C29 2.4(3) . . . . ?
C23 C24 C25 C26 -173.84(18) . . . . ?
C23 C24 C29 C28 170.55(18) . . . . ?
C23 C24 C29 O2 -8.7(3) . . . . ?
C24 C25 C26 C30 179.54(19) . . . . ?
C24 C25 C26 C27 1.3(3) . . . . ?
C24 C29 O2 Fe -0.2(3) . . . . ?
C25 C24 C29 C28 -4.1(3) . . . . ?
C25 C24 C29 O2 176.71(18) . . . . ?
C25 C26 C30 C31 -120.0(2) . . . . ?
C25 C26 C30 C32 119.6(2) . . . . ?
C25 C26 C30 C33 -0.5(3) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C26 C27 C28 C34 176.01(18) . . . . ?
C26 C27 C28 C29 -2.3(3) . . . . ?
C30 C26 C27 C28 -179.02(18) . . . . ?
C27 C26 C30 C31 58.2(2) . . . . ?
C27 C26 C30 C32 -62.2(2) . . . . ?
C27 C26 C30 C33 177.72(19) . . . . ?
C27 C28 C34 C35 119.6(2) . . . . ?
C27 C28 C34 C36 -118.61(19) . . . . ?
C27 C28 C34 C37 0.5(3) . . . . ?
C27 C28 C29 C24 4.5(3) . . . . ?
C27 C28 C29 O2 -176.23(17) . . . . ?
C28 C29 O2 Fe -179.44(14) . . . . ?
C34 C28 C29 C24 -173.75(17) . . . . ?
C34 C28 C29 O2 5.5(3) . . . . ?
C29 C24 C25 C26 1.1(3) . . . . ?
C29 C28 C34 C35 -62.1(2) . . . . ?
C29 C28 C34 C36 59.6(2) . . . . ?
C29 C28 C34 C37 178.74(17) . . . . ?
N2A C18 C19 C20 -37.5(5) . . . . ?
