#------------------------------------------------------------------------------
#$Date: 2020-02-21 01:49:08 +0200 (Fri, 21 Feb 2020) $
#$Revision: 248343 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134222.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_4134222
loop_
_publ_author_name
'Bar, Arun K.'
'Heras Ojea, María José'
'Tang, Jinkui'
'Layfield, Richard A.'
_publ_section_title
;
 Coupling of Nitric Oxide and Release of Nitrous Oxide from
 Rare-Earth-Dinitrosyliron Complexes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13571
_journal_year                    2020
_chemical_formula_moiety         'C23 H29 Fe N4 O2, C16 H36 N'
_chemical_formula_sum            'C39 H65 Fe N5 O2'
_chemical_formula_weight         691.81
_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             2019-03-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                100.604(4)
_cell_angle_beta                 111.178(4)
_cell_angle_gamma                91.002(4)
_cell_formula_units_Z            2
_cell_length_a                   11.5668(5)
_cell_length_b                   12.4022(5)
_cell_length_c                   15.0090(8)
_cell_measurement_reflns_used    4371
_cell_measurement_temperature    150.0(3)
_cell_measurement_theta_max      27.0040
_cell_measurement_theta_min      3.3440
_cell_volume                     1965.10(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -56.00  49.00   1.00   12.50    --  -19.95  77.00   0.00  105
  2  ω    -11.00  95.00   1.00   12.50    --   21.12  77.00 120.00  106
  3  ω    -13.00  93.00   1.00   12.50    --   21.12  77.00-120.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0579265000
_diffrn_orient_matrix_UB_12      -0.0231142000
_diffrn_orient_matrix_UB_13      0.0103899000
_diffrn_orient_matrix_UB_21      -0.0304187000
_diffrn_orient_matrix_UB_22      -0.0527913000
_diffrn_orient_matrix_UB_23      -0.0070737000
_diffrn_orient_matrix_UB_31      -0.0089800000
_diffrn_orient_matrix_UB_32      -0.0096427000
_diffrn_orient_matrix_UB_33      -0.0502225000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9528
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.645
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0571
_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)+(0.0723P)²+1.5731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5774
_reflns_number_total             7075
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13571_si_003.cif
_cod_data_source_block           aral686
_cod_database_code               4134222
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C50H60N5O2Fe1
_chemical_oxdiff_usercomment     AB75
_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.
;
_reflns_odcompleteness_completeness 99.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C27(H27A,H27B), C37(H37A,H37B), C31(H31A,H31B), C33(H33A,
 H33B), C34(H34A,H34B), C30(H30A,H30B), C38(H38A,H38B), C32(H32A,H32B),
 C29(H29A,H29B), C26(H26A,H26B), C25(H25A,H25B)
2.b Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C5(H5A,H5B,
 H5C), C13(H13A,H13B,H13C), C35(H35A,H35B,H35C), C1(H1A,H1B,H1C), C21(H21A,H21B,
 H21C), C28(H28A,H28B,H28C), C23(H23A,H23B,H23C), C39(H39A,H39B,H39C), C24(H24A,
 H24B,H24C)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C19(H19), C17(H17), C10(H10)
;
_olex2_date_sample_data_collection 2018-01-25
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.417
_oxdiff_exptl_absorpt_empirical_full_min 0.709
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 0.50689(4) 0.70458(3) 0.26269(3) 0.02450(15) Uani 1 1 d . . . . .
O1 O 0.6916(2) 0.58447(19) 0.37702(17) 0.0385(6) Uani 1 1 d . . . . .
N4 N 0.3564(2) 0.7200(2) 0.30079(18) 0.0254(6) Uani 1 1 d . . . . .
N3 N 0.5412(2) 0.8702(2) 0.29504(18) 0.0264(6) Uani 1 1 d . . . . .
N1 N 0.6132(2) 0.6410(2) 0.33532(19) 0.0286(6) Uani 1 1 d . . . . .
O2 O 0.4727(3) 0.5983(2) 0.06962(17) 0.0527(7) Uani 1 1 d . . . . .
N5 N 0.7330(2) 0.3440(2) 0.19472(17) 0.0254(6) Uani 1 1 d . . . . .
N2 N 0.4738(2) 0.6530(2) 0.14559(19) 0.0326(6) Uani 1 1 d . . . . .
C6 C 0.6523(3) 0.9088(2) 0.2858(2) 0.0255(6) Uani 1 1 d . . . . .
C15 C 0.3046(3) 0.6191(2) 0.3100(2) 0.0265(7) Uani 1 1 d . . . . .
C36 C 0.7203(3) 0.2731(2) 0.0970(2) 0.0267(7) Uani 1 1 d . . . . .
H36A H 0.679094 0.201882 0.091049 0.032 Uiso 1 1 calc R . . . .
H36B H 0.665915 0.306946 0.045784 0.032 Uiso 1 1 calc R . . . .
C7 C 0.6450(3) 0.9353(2) 0.1970(2) 0.0299(7) Uani 1 1 d . . . . .
C2 C 0.4737(3) 0.9438(2) 0.3235(2) 0.0290(7) Uani 1 1 d . . . . .
C4 C 0.3081(3) 0.8119(3) 0.3242(2) 0.0291(7) Uani 1 1 d . . . . .
C9 C 0.8694(3) 0.9821(2) 0.2631(2) 0.0300(7) Uani 1 1 d . . . . .
C27 C 0.6037(3) 0.3668(3) 0.1935(2) 0.0292(7) Uani 1 1 d . . . . .
H27A H 0.611661 0.403157 0.258705 0.035 Uiso 1 1 calc R . . . .
H27B H 0.570907 0.417927 0.150682 0.035 Uiso 1 1 calc R . . . .
C37 C 0.8389(3) 0.2540(3) 0.0783(2) 0.0303(7) Uani 1 1 d . . . . .
H37A H 0.898392 0.227278 0.132116 0.036 Uiso 1 1 calc R . . . .
H37B H 0.875323 0.322855 0.073715 0.036 Uiso 1 1 calc R . . . .
C11 C 0.7676(3) 0.9174(2) 0.3625(2) 0.0272(7) Uani 1 1 d . . . . .
C16 C 0.3464(3) 0.5903(3) 0.4021(2) 0.0288(7) Uani 1 1 d . . . . .
C3 C 0.3609(3) 0.9172(3) 0.3323(2) 0.0335(8) Uani 1 1 d . . . . .
H3 H 0.316279 0.975839 0.345042 0.040 Uiso 1 1 calc R . . . .
C8 C 0.7540(3) 0.9721(2) 0.1882(2) 0.0324(7) Uani 1 1 d . . . . .
H8 H 0.749108 0.990640 0.129804 0.039 Uiso 1 1 calc R . . . .
C20 C 0.2166(3) 0.5487(3) 0.2293(2) 0.0283(7) Uani 1 1 d . . . . .
C31 C 0.8085(3) 0.4530(2) 0.2140(2) 0.0264(7) Uani 1 1 d . . . . .
H31A H 0.894738 0.438803 0.227277 0.032 Uiso 1 1 calc R . . . .
H31B H 0.805084 0.499070 0.272526 0.032 Uiso 1 1 calc R . . . .
C19 C 0.1722(3) 0.4500(3) 0.2420(2) 0.0314(7) Uani 1 1 d . . . . .
H19 H 0.113284 0.403186 0.188536 0.038 Uiso 1 1 calc R . . . .
C33 C 0.8433(3) 0.3459(3) 0.3788(2) 0.0335(7) Uani 1 1 d . . . . .
H33A H 0.773920 0.377430 0.392580 0.040 Uiso 1 1 calc R . . . .
H33B H 0.904259 0.405646 0.387811 0.040 Uiso 1 1 calc R . . . .
C34 C 0.9017(3) 0.2699(3) 0.4487(2) 0.0324(7) Uani 1 1 d . . . . .
H34A H 0.836443 0.222958 0.452620 0.039 Uiso 1 1 calc R . . . .
H34B H 0.953974 0.223002 0.423719 0.039 Uiso 1 1 calc R . . . .
C30 C 0.7679(3) 0.5174(3) 0.1325(2) 0.0300(7) Uani 1 1 d . . . . .
H30A H 0.784916 0.478708 0.076883 0.036 Uiso 1 1 calc R . . . .
H30B H 0.679000 0.523854 0.111826 0.036 Uiso 1 1 calc R . . . .
C12 C 0.5218(3) 0.9226(3) 0.1131(2) 0.0389(8) Uani 1 1 d . . . . .
H12A H 0.457480 0.896530 0.132289 0.058 Uiso 1 1 calc R . . . .
H12B H 0.503792 0.992509 0.094966 0.058 Uiso 1 1 calc R . . . .
H12C H 0.525449 0.870575 0.058435 0.058 Uiso 1 1 calc R . . . .
C14 C 0.7754(3) 0.8895(3) 0.4577(2) 0.0357(8) Uani 1 1 d . . . . .
H14A H 0.693754 0.865899 0.453403 0.054 Uiso 1 1 calc R . . . .
H14B H 0.828834 0.831438 0.471425 0.054 Uiso 1 1 calc R . . . .
H14C H 0.808664 0.953469 0.509115 0.054 Uiso 1 1 calc R . . . .
C38 C 0.8108(3) 0.1694(3) -0.0170(2) 0.0361(8) Uani 1 1 d . . . . .
H38A H 0.770417 0.102146 -0.013142 0.043 Uiso 1 1 calc R . . . .
H38B H 0.753573 0.197881 -0.070733 0.043 Uiso 1 1 calc R . . . .
C17 C 0.2998(3) 0.4910(3) 0.4108(2) 0.0333(7) Uani 1 1 d . . . . .
H17 H 0.327625 0.471554 0.471592 0.040 Uiso 1 1 calc R . . . .
C32 C 0.7982(3) 0.2817(2) 0.2745(2) 0.0267(7) Uani 1 1 d . . . . .
H32A H 0.741476 0.219893 0.268582 0.032 Uiso 1 1 calc R . . . .
H32B H 0.869292 0.251741 0.262506 0.032 Uiso 1 1 calc R . . . .
C18 C 0.2128(3) 0.4193(3) 0.3317(3) 0.0338(8) Uani 1 1 d . . . . .
C29 C 0.8374(3) 0.6310(3) 0.1682(2) 0.0356(8) Uani 1 1 d . . . . .
H29A H 0.926234 0.623827 0.193374 0.043 Uiso 1 1 calc R . . . .
H29B H 0.816082 0.670669 0.221333 0.043 Uiso 1 1 calc R . . . .
C10 C 0.8738(3) 0.9540(2) 0.3498(2) 0.0299(7) Uani 1 1 d . . . . .
H10 H 0.950343 0.959828 0.400959 0.036 Uiso 1 1 calc R . . . .
C22 C 0.4391(3) 0.6661(3) 0.4898(2) 0.0382(8) Uani 1 1 d . . . . .
H22A H 0.461406 0.730882 0.470903 0.057 Uiso 1 1 calc R . . . .
H22B H 0.402955 0.686867 0.538173 0.057 Uiso 1 1 calc R . . . .
H22C H 0.512148 0.629131 0.516442 0.057 Uiso 1 1 calc R . . . .
C5 C 0.1910(3) 0.8055(3) 0.3468(3) 0.0394(8) Uani 1 1 d . . . . .
H5A H 0.167806 0.878485 0.362335 0.059 Uiso 1 1 calc R . . . .
H5B H 0.124813 0.763411 0.291051 0.059 Uiso 1 1 calc R . . . .
H5C H 0.206181 0.770515 0.401498 0.059 Uiso 1 1 calc R . . . .
C26 C 0.5096(3) 0.2671(3) 0.1609(3) 0.0351(8) Uani 1 1 d . . . . .
H26A H 0.488356 0.238205 0.091784 0.042 Uiso 1 1 calc R . . . .
H26B H 0.546318 0.210205 0.195891 0.042 Uiso 1 1 calc R . . . .
C13 C 0.9853(3) 1.0219(3) 0.2507(3) 0.0404(8) Uani 1 1 d . . . . .
H13A H 1.056036 1.023628 0.309598 0.061 Uiso 1 1 calc R . . . .
H13B H 0.996544 0.972783 0.197554 0.061 Uiso 1 1 calc R . . . .
H13C H 0.977326 1.094569 0.236882 0.061 Uiso 1 1 calc R . . . .
C35 C 0.9794(3) 0.3348(3) 0.5502(2) 0.0379(8) Uani 1 1 d . . . . .
H35A H 1.014883 0.284764 0.592463 0.057 Uiso 1 1 calc R . . . .
H35B H 1.044987 0.380414 0.546729 0.057 Uiso 1 1 calc R . . . .
H35C H 0.927571 0.380370 0.575602 0.057 Uiso 1 1 calc R . . . .
C1 C 0.5194(3) 1.0654(3) 0.3515(3) 0.0398(8) Uani 1 1 d . . . . .
H1A H 0.460021 1.107417 0.370257 0.060 Uiso 1 1 calc R . . . .
H1B H 0.598152 1.077077 0.405202 0.060 Uiso 1 1 calc R . . . .
H1C H 0.529058 1.088535 0.296752 0.060 Uiso 1 1 calc R . . . .
C21 C 0.1710(3) 0.5801(3) 0.1314(2) 0.0387(8) Uani 1 1 d . . . . .
H21A H 0.211608 0.650416 0.136489 0.058 Uiso 1 1 calc R . . . .
H21B H 0.189637 0.525594 0.085403 0.058 Uiso 1 1 calc R . . . .
H21C H 0.082657 0.584508 0.109697 0.058 Uiso 1 1 calc R . . . .
C25 C 0.3931(3) 0.2958(3) 0.1792(3) 0.0429(9) Uani 1 1 d . . . . .
H25A H 0.360052 0.356515 0.148149 0.051 Uiso 1 1 calc R . . . .
H25B H 0.413840 0.320018 0.248856 0.051 Uiso 1 1 calc R . . . .
C28 C 0.8073(4) 0.6966(3) 0.0882(3) 0.0444(9) Uani 1 1 d . . . . .
H28A H 0.853270 0.767817 0.113953 0.067 Uiso 1 1 calc R . . . .
H28B H 0.829864 0.658365 0.036040 0.067 Uiso 1 1 calc R . . . .
H28C H 0.719752 0.705190 0.063988 0.067 Uiso 1 1 calc R . . . .
C23 C 0.1676(4) 0.3099(3) 0.3439(3) 0.0471(9) Uani 1 1 d . . . . .
H23A H 0.206003 0.303517 0.410877 0.071 Uiso 1 1 calc R . . . .
H23B H 0.078847 0.305465 0.325461 0.071 Uiso 1 1 calc R . . . .
H23C H 0.189401 0.251145 0.303155 0.071 Uiso 1 1 calc R . . . .
C39 C 0.9271(4) 0.1430(4) -0.0375(3) 0.0547(11) Uani 1 1 d . . . . .
H39A H 0.905202 0.089953 -0.097562 0.082 Uiso 1 1 calc R . . . .
H39B H 0.966554 0.209075 -0.042706 0.082 Uiso 1 1 calc R . . . .
H39C H 0.983393 0.113367 0.014869 0.082 Uiso 1 1 calc R . . . .
C24 C 0.2941(3) 0.1993(3) 0.1407(3) 0.0475(9) Uani 1 1 d . . . . .
H24A H 0.221786 0.221309 0.153989 0.071 Uiso 1 1 calc R . . . .
H24B H 0.271986 0.175995 0.071574 0.071 Uiso 1 1 calc R . . . .
H24C H 0.325760 0.139507 0.172257 0.071 Uiso 1 1 calc R . . . .
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'
Fe Fe 0.3463 0.8444 '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'
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
N3 Fe1 N4 89.56(10) . . ?
N1 Fe1 N4 111.55(12) . . ?
N1 Fe1 N3 114.08(12) . . ?
N1 Fe1 N2 113.13(13) . . ?
N2 Fe1 N4 114.31(12) . . ?
N2 Fe1 N3 112.18(12) . . ?
C15 N4 Fe1 114.20(19) . . ?
C4 N4 Fe1 127.6(2) . . ?
C4 N4 C15 118.0(3) . . ?
C6 N3 Fe1 114.24(19) . . ?
C2 N3 Fe1 127.6(2) . . ?
C2 N3 C6 118.2(3) . . ?
O1 N1 Fe1 170.8(2) . . ?
C36 N5 C27 108.8(2) . . ?
C31 N5 C36 111.2(2) . . ?
C31 N5 C27 108.8(2) . . ?
C31 N5 C32 109.2(2) . . ?
C32 N5 C36 108.5(2) . . ?
C32 N5 C27 110.4(2) . . ?
O2 N2 Fe1 163.4(2) . . ?
C7 C6 N3 118.9(3) . . ?
C11 C6 N3 120.9(3) . . ?
C11 C6 C7 120.1(3) . . ?
C16 C15 N4 118.5(3) . . ?
C20 C15 N4 121.2(3) . . ?
C20 C15 C16 120.3(3) . . ?
N5 C36 H36A 108.1 . . ?
N5 C36 H36B 108.1 . . ?
H36A C36 H36B 107.3 . . ?
C37 C36 N5 117.0(2) . . ?
C37 C36 H36A 108.1 . . ?
C37 C36 H36B 108.1 . . ?
C6 C7 C12 120.3(3) . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 C12 121.1(3) . . ?
N3 C2 C3 124.0(3) . . ?
N3 C2 C1 120.0(3) . . ?
C3 C2 C1 116.0(3) . . ?
N4 C4 C3 123.8(3) . . ?
N4 C4 C5 119.5(3) . . ?
C3 C4 C5 116.8(3) . . ?
C8 C9 C10 117.4(3) . . ?
C8 C9 C13 121.1(3) . . ?
C10 C9 C13 121.5(3) . . ?
N5 C27 H27A 108.3 . . ?
N5 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C26 C27 N5 116.0(3) . . ?
C26 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
C36 C37 C38 109.9(3) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C6 C11 C14 120.2(3) . . ?
C10 C11 C6 119.0(3) . . ?
C10 C11 C14 120.8(3) . . ?
C15 C16 C22 120.9(3) . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 C22 120.4(3) . . ?
C2 C3 H3 116.5 . . ?
C4 C3 C2 126.9(3) . . ?
C4 C3 H3 116.5 . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.7(3) . . ?
C9 C8 H8 118.7 . . ?
C15 C20 C21 120.2(3) . . ?
C19 C20 C15 118.7(3) . . ?
C19 C20 C21 121.1(3) . . ?
N5 C31 H31A 108.3 . . ?
N5 C31 H31B 108.3 . . ?
N5 C31 C30 116.0(2) . . ?
H31A C31 H31B 107.4 . . ?
C30 C31 H31A 108.3 . . ?
C30 C31 H31B 108.3 . . ?
C20 C19 H19 119.0 . . ?
C18 C19 C20 122.1(3) . . ?
C18 C19 H19 119.0 . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C32 C33 C34 109.8(3) . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 C33 111.5(3) . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C29 C30 C31 109.7(2) . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 C37 112.3(3) . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 122.1(3) . . ?
C18 C17 H17 119.0 . . ?
N5 C32 H32A 108.0 . . ?
N5 C32 H32B 108.0 . . ?
C33 C32 N5 117.0(2) . . ?
C33 C32 H32A 108.0 . . ?
C33 C32 H32B 108.0 . . ?
H32A C32 H32B 107.3 . . ?
C19 C18 C17 118.0(3) . . ?
C19 C18 C23 121.7(3) . . ?
C17 C18 C23 120.3(3) . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C30 C29 C28 112.2(3) . . ?
H29A C29 H29B 107.9 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(3) . . ?
C11 C10 H10 118.9 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C25 C26 C27 111.5(3) . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C26 C25 C24 112.4(3) . . ?
H25A C25 H25B 107.9 . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 2.021(3) . ?
Fe1 N3 2.019(2) . ?
Fe1 N1 1.645(3) . ?
Fe1 N2 1.654(3) . ?
O1 N1 1.216(3) . ?
N4 C15 1.430(4) . ?
N4 C4 1.323(4) . ?
N3 C6 1.426(4) . ?
N3 C2 1.322(4) . ?
O2 N2 1.210(3) . ?
N5 C36 1.520(4) . ?
N5 C27 1.521(4) . ?
N5 C31 1.519(4) . ?
N5 C32 1.519(4) . ?
C6 C7 1.404(4) . ?
C6 C11 1.398(4) . ?
C15 C16 1.406(4) . ?
C15 C20 1.398(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.511(4) . ?
C7 C8 1.391(5) . ?
C7 C12 1.505(4) . ?
C2 C3 1.399(5) . ?
C2 C1 1.520(4) . ?
C4 C3 1.397(4) . ?
C4 C5 1.515(4) . ?
C9 C8 1.385(5) . ?
C9 C10 1.392(4) . ?
C9 C13 1.506(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.516(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.534(4) . ?
C11 C14 1.504(4) . ?
C11 C10 1.390(4) . ?
C16 C17 1.383(5) . ?
C16 C22 1.502(4) . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
C20 C19 1.390(4) . ?
C20 C21 1.499(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.521(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.384(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.523(4) . ?
C33 C32 1.514(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.520(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.513(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.512(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C18 C23 1.511(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.514(5) . ?
C10 H10 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.505(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.516(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
