#------------------------------------------------------------------------------
#$Date: 2021-09-03 02:06:11 +0300 (Fri, 03 Sep 2021) $
#$Revision: 268375 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/81/7708173.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_7708173
loop_
_publ_author_name
'Leahy, Clare A.'
'Drummond, Michael J.'
'Vura-Weis, Josh'
'Fout, Alison R.'
_publ_section_title
;
 Synthesis of a series of M(ii) (M = Mn, Fe, Co) chloride complexes with
 both inter- and intra-ligand hydrogen bonding interactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02585F
_journal_year                    2021
_chemical_formula_moiety         'C35 H40 Cl Fe N5 O'
_chemical_formula_sum            'C35 H40 Cl Fe N5 O'
_chemical_formula_weight         638.02
_chemical_name_systematic        PhOPy(afaCy)2FeCl
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-12
_audit_creation_method
;
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_audit_update_record
;
2021-08-03 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                107.625(2)
_cell_angle_beta                 99.068(2)
_cell_angle_gamma                106.032(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2743(3)
_cell_length_b                   14.0697(5)
_cell_length_c                   16.2126(6)
_cell_measurement_reflns_used    6927
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.59
_cell_volume                     1667.83(11)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.9-0 (Bruker, 2016)'
_computing_data_reduction
;
SAINT V8.37A, XPREP v2014/2, SADABS V2014/7 
(Bruker, 2014) 
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELX-2014-7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014-7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_type            'photon counter area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  Mo_duo
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  mo_dd68n
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24340
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.413
_diffrn_reflns_theta_min         1.694
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. 
wR2(int) was 0.0609 before and 0.0550 after correction. 
The Ratio of minimum to maximum transmission is 0.9052. 
The λ/2 correction factor is 0.00150. 
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_id                mo_dd68n
_exptl_crystal_preparation
;
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0 -1 1) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         8309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0417
_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)+(0.0618P)²+0.6102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6772
_reflns_number_total             8309
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02585f2.cif
_cod_data_source_block           dm30h_0m
_cod_database_code               7708173
_shelx_shelxl_version_number     2018/3
_audit_contact_letter
;
? 
;
_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   0.929
_shelx_estimated_absorpt_t_min   0.852
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H5(0.028) H4(0.028) H15(0.022) H16(0.022) H29(0.02) H18(0.021)
 H13A(0.036) H13B(0.036) H13C(0.036) H30(0.022) H10(0.031) H26(0.023)
 H23A(0.027) H23B(0.027) H27(0.022) H24A(0.025) H24B(0.025) H8(0.031)
 H35A(0.026) H35B(0.026) H2(0.036) H19(0.021) H22A(0.027) H22B(0.027)
 H21A(0.028) H21B(0.028) H9(0.035) H34A(0.03) H34B(0.03) H31A(0.027)
 H31B(0.027) H33A(0.034) H33B(0.034) H20A(0.026) H20B(0.026) H32A(0.033)
 H32B(0.033) H5A(0.039) H3(0.051) H4A(0.054)
 Fixed X: H5(0.128618) H4(0.522233) H15(0.747698) H16(0.85771) H29(-0.159442)
 H18(0.795721) H13A(0.648937) H13B(0.470147) H13C(0.469328) H30(-0.213262)
 H10(0.677407) H26(0.172715) H23A(0.905051) H23B(0.696531) H27(-0.10085)
 H24A(0.896944) H24B(0.785166) H8(0.784176) H35A(-0.153222) H35B(0.017237)
 H2(0.395664) H19(0.526388) H22A(0.906801) H22B(0.797516) H21A(0.532435)
 H21B(0.646294) H9(0.80159) H34A(-0.333139) H34B(-0.216908) H31A(-0.020364)
 H31B(0.105627) H33A(-0.212281) H33B(-0.019836) H20A(0.526113) H20B(0.734907)
 H32A(-0.063002) H32B(-0.239429) H5A(0.85352) H3(0.585726) H4A(0.823791)
 Fixed Y: H5(0.286855) H4(0.397793) H15(0.818959) H16(0.741396) H29(0.337152)
 H18(0.549282) H13A(0.82214) H13B(0.784589) H13C(0.809917) H30(0.155207)
 H10(0.743276) H26(0.708102) H23A(0.331124) H23B(0.284765) H27(0.546534)
 H24A(0.411696) H24B(0.451117) H8(0.485425) H35A(0.142083) H35B(0.11432)
 H2(0.118538) H19(0.322853) H22A(0.219171) H22B(0.147848) H21A(0.136814)
 H21B(0.098552) H9(0.660097) H34A(-0.017952) H34B(-0.044532) H31A(0.138663)
 H31B(0.117069) H33A(-0.141626) H33B(-0.064045) H20A(0.21914) H20B(0.265928)
 H32A(-0.047373) H32B(-0.024113) H5A(0.366691) H3(0.062726) H4A(0.188911)
 Fixed Z: H5(0.719758) H4(0.565385) H15(0.804282) H16(0.672792) H29(0.731649)
 H18(0.56029) H13A(0.92743) H13B(0.954033) H13C(0.864193) H30(0.68851)
 H10(1.027731) H26(0.86993) H23A(0.335258) H23B(0.302902) H27(0.80735)
 H24A(0.484644) H24B(0.420517) H8(1.043379) H35A(0.547896) H35B(0.576974)
 H2(0.723516) H19(0.414355) H22A(0.41773) H22B(0.316053) H21A(0.355557)
 H21B(0.419692) H9(1.112069) H34A(0.554191) H34B(0.486032) H31A(0.802321)
 H31B(0.738703) H33A(0.583411) H33B(0.596339) H20A(0.505015) H20B(0.536893)
 H32A(0.738402) H32B(0.713115) H5A(0.965984) H3(0.802945) H4A(0.921077)
;
_olex2_submission_original_sample_id dm30h
_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 0.41975(3) 0.43233(2) 0.72697(2) 0.01406(8) Uani 1 1 d . . . . .
Cl1 Cl 0.24255(5) 0.33745(4) 0.57133(3) 0.01827(11) Uani 1 1 d . . . . .
O1 O 0.38794(17) 0.30273(11) 0.75137(10) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.56554(19) 0.56759(12) 0.70982(11) 0.0155(3) Uani 1 1 d . . . . .
N3 N 0.24462(19) 0.49506(12) 0.77865(11) 0.0151(3) Uani 1 1 d . . . . .
N5 N 0.0163(2) 0.27248(12) 0.71490(12) 0.0188(3) Uani 1 1 d . . . . .
H5 H 0.128618 0.286855 0.719758 0.028 Uiso 1 1 calc R . . . .
N4 N 0.6089(2) 0.42208(13) 0.54355(11) 0.0185(3) Uani 1 1 d . . . . .
H4 H 0.522233 0.397793 0.565385 0.028 Uiso 1 1 calc R . . . .
N1 N 0.58260(19) 0.51446(13) 0.86891(11) 0.0174(3) Uani 1 1 d . . . . .
C15 C 0.7115(2) 0.74622(15) 0.76687(14) 0.0185(4) Uani 1 1 d . . . . .
H15 H 0.747698 0.818959 0.804282 0.022 Uiso 1 1 calc R . . . .
C16 C 0.7714(2) 0.70353(15) 0.69459(14) 0.0187(4) Uani 1 1 d . . . . .
H16 H 0.857710 0.741396 0.672792 0.022 Uiso 1 1 calc R . . . .
C28 C 0.0659(2) 0.46043(15) 0.76830(12) 0.0154(4) Uani 1 1 d . . . . .
C29 C -0.0381(2) 0.35285(15) 0.73710(12) 0.0163(4) Uani 1 1 d . . . . .
H29 H -0.159442 0.337152 0.731649 0.020 Uiso 1 1 calc R . . . .
C14 C 0.5852(2) 0.66000(15) 0.77417(13) 0.0158(4) Uani 1 1 d . . . . .
C25 C 0.3029(2) 0.60033(15) 0.82219(12) 0.0161(4) Uani 1 1 d . . . . .
C18 C 0.7030(2) 0.52201(15) 0.58397(13) 0.0173(4) Uani 1 1 d . . . . .
H18 H 0.795721 0.549282 0.560290 0.021 Uiso 1 1 calc R . . . .
C12 C 0.4986(2) 0.66389(15) 0.85112(13) 0.0175(4) Uani 1 1 d . . . . .
C17 C 0.6804(2) 0.59319(15) 0.65915(13) 0.0156(4) Uani 1 1 d . . . . .
C11 C 0.5897(2) 0.61516(16) 0.90980(13) 0.0189(4) Uani 1 1 d . . . . .
C1 C 0.5033(2) 0.27775(17) 0.79894(14) 0.0213(4) Uani 1 1 d . . . . .
C13 C 0.5241(3) 0.78081(16) 0.90402(14) 0.0240(4) Uani 1 1 d . . . . .
H13A H 0.648937 0.822140 0.927430 0.036 Uiso 1 1 calc GR . . . .
H13B H 0.470147 0.784589 0.954033 0.036 Uiso 1 1 calc GR . . . .
H13C H 0.469328 0.809917 0.864193 0.036 Uiso 1 1 calc GR . . . .
C30 C -0.0930(2) 0.16032(14) 0.68256(14) 0.0180(4) Uani 1 1 d . . . . .
H30 H -0.213262 0.155207 0.688510 0.022 Uiso 1 1 calc R . . . .
C10 C 0.6718(3) 0.67200(17) 1.00046(14) 0.0256(4) Uani 1 1 d . . . . .
H10 H 0.677407 0.743276 1.027731 0.031 Uiso 1 1 calc R . . . .
C26 C 0.1643(2) 0.63677(15) 0.84017(13) 0.0192(4) Uani 1 1 d . . . . .
H26 H 0.172715 0.708102 0.869930 0.023 Uiso 1 1 calc R . . . .
C7 C 0.6531(2) 0.46528(17) 0.91717(13) 0.0205(4) Uani 1 1 d . . . . .
C23 C 0.7984(3) 0.30302(17) 0.35331(14) 0.0224(4) Uani 1 1 d . . . . .
H23A H 0.905051 0.331124 0.335258 0.027 Uiso 1 1 calc R . . . .
H23B H 0.696531 0.284765 0.302902 0.027 Uiso 1 1 calc R . . . .
C6 C 0.6385(3) 0.35277(18) 0.87505(14) 0.0225(4) Uani 1 1 d . . . . .
C27 C 0.0142(2) 0.54811(15) 0.80589(13) 0.0182(4) Uani 1 1 d . . . . .
H27 H -0.100850 0.546534 0.807350 0.022 Uiso 1 1 calc R . . . .
C24 C 0.7906(2) 0.38866(16) 0.43545(14) 0.0207(4) Uani 1 1 d . . . . .
H24A H 0.896944 0.411696 0.484644 0.025 Uiso 1 1 calc R . . . .
H24B H 0.785166 0.451117 0.420517 0.025 Uiso 1 1 calc R . . . .
C8 C 0.7353(2) 0.51989(18) 1.00936(14) 0.0255(4) Uani 1 1 d . . . . .
H8 H 0.784176 0.485425 1.043379 0.031 Uiso 1 1 calc R . . . .
C35 C -0.1019(3) 0.10687(16) 0.58391(14) 0.0216(4) Uani 1 1 d . . . . .
H35A H -0.153222 0.142083 0.547896 0.026 Uiso 1 1 calc R . . . .
H35B H 0.017237 0.114320 0.576974 0.026 Uiso 1 1 calc R . . . .
C2 C 0.4874(3) 0.16965(19) 0.77357(16) 0.0303(5) Uani 1 1 d . . . . .
H2 H 0.395664 0.118538 0.723516 0.036 Uiso 1 1 calc R . . . .
C19 C 0.6309(2) 0.34492(15) 0.46540(13) 0.0178(4) Uani 1 1 d . . . . .
H19 H 0.526388 0.322853 0.414355 0.021 Uiso 1 1 calc R . . . .
C22 C 0.7990(3) 0.20286(16) 0.37163(14) 0.0226(4) Uani 1 1 d . . . . .
H22A H 0.906801 0.219171 0.417730 0.027 Uiso 1 1 calc R . . . .
H22B H 0.797516 0.147848 0.316053 0.027 Uiso 1 1 calc R . . . .
C21 C 0.6399(3) 0.16054(16) 0.40421(14) 0.0231(4) Uani 1 1 d . . . . .
H21A H 0.532435 0.136814 0.355557 0.028 Uiso 1 1 calc R . . . .
H21B H 0.646294 0.098552 0.419692 0.028 Uiso 1 1 calc R . . . .
C9 C 0.7449(3) 0.62280(19) 1.05004(15) 0.0289(5) Uani 1 1 d . . . . .
H9 H 0.801590 0.660097 1.112069 0.035 Uiso 1 1 calc R . . . .
C34 C -0.2126(3) -0.01061(16) 0.54987(15) 0.0252(4) Uani 1 1 d . . . . .
H34A H -0.333139 -0.017952 0.554191 0.030 Uiso 1 1 calc R . . . .
H34B H -0.216908 -0.044532 0.486032 0.030 Uiso 1 1 calc R . . . .
C31 C -0.0175(3) 0.10612(16) 0.73945(15) 0.0228(4) Uani 1 1 d . . . . .
H31A H -0.020364 0.138663 0.802321 0.027 Uiso 1 1 calc R . . . .
H31B H 0.105627 0.117069 0.738703 0.027 Uiso 1 1 calc R . . . .
C33 C -0.1365(3) -0.06622(17) 0.60482(16) 0.0287(5) Uani 1 1 d . . . . .
H33A H -0.212281 -0.141626 0.583411 0.034 Uiso 1 1 calc R . . . .
H33B H -0.019836 -0.064045 0.596339 0.034 Uiso 1 1 calc R . . . .
C20 C 0.6325(3) 0.24669(15) 0.48650(14) 0.0213(4) Uani 1 1 d . . . . .
H20A H 0.526113 0.219140 0.505015 0.026 Uiso 1 1 calc R . . . .
H20B H 0.734907 0.265928 0.536893 0.026 Uiso 1 1 calc R . . . .
C32 C -0.1212(3) -0.01331(17) 0.70387(16) 0.0278(5) Uani 1 1 d . . . . .
H32A H -0.063002 -0.047373 0.738402 0.033 Uiso 1 1 calc R . . . .
H32B H -0.239429 -0.024113 0.713115 0.033 Uiso 1 1 calc R . . . .
C5 C 0.7580(3) 0.3164(2) 0.91743(16) 0.0324(5) Uani 1 1 d . . . . .
H5A H 0.853520 0.366691 0.965984 0.039 Uiso 1 1 calc R . . . .
C3 C 0.6020(4) 0.1362(2) 0.81976(18) 0.0425(7) Uani 1 1 d . . . . .
H3 H 0.585726 0.062726 0.802945 0.051 Uiso 1 1 calc R . . . .
C4 C 0.7412(4) 0.2108(3) 0.89100(18) 0.0448(7) Uani 1 1 d . . . . .
H4A H 0.823791 0.188911 0.921077 0.054 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'
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'
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
O1 Fe1 Cl1 93.14(5) . . ?
O1 Fe1 N2 154.10(6) . . ?
O1 Fe1 N3 105.74(6) . . ?
O1 Fe1 N1 85.30(6) . . ?
N2 Fe1 Cl1 97.17(5) . . ?
N2 Fe1 N1 84.01(6) . . ?
N3 Fe1 Cl1 98.15(5) . . ?
N3 Fe1 N2 96.26(6) . . ?
N3 Fe1 N1 82.89(6) . . ?
N1 Fe1 Cl1 178.32(5) . . ?
C1 O1 Fe1 128.38(13) . . ?
C14 N2 Fe1 114.94(12) . . ?
C14 N2 C17 105.99(15) . . ?
C17 N2 Fe1 137.72(13) . . ?
C28 N3 Fe1 136.33(13) . . ?
C25 N3 Fe1 116.06(12) . . ?
C25 N3 C28 106.50(15) . . ?
C29 N5 H5 117.1 . . ?
C29 N5 C30 125.76(16) . . ?
C30 N5 H5 117.1 . . ?
C18 N4 H4 116.3 . . ?
C18 N4 C19 127.35(16) . . ?
C19 N4 H4 116.3 . . ?
C11 N1 Fe1 115.81(12) . . ?
C11 N1 C7 119.79(17) . . ?
C7 N1 Fe1 123.86(14) . . ?
C16 C15 H15 126.9 . . ?
C16 C15 C14 106.26(17) . . ?
C14 C15 H15 126.9 . . ?
C15 C16 H16 126.5 . . ?
C15 C16 C17 107.10(16) . . ?
C17 C16 H16 126.5 . . ?
N3 C28 C29 123.31(17) . . ?
N3 C28 C27 109.64(16) . . ?
C29 C28 C27 126.42(17) . . ?
N5 C29 C28 126.04(17) . . ?
N5 C29 H29 117.0 . . ?
C28 C29 H29 117.0 . . ?
N2 C14 C15 111.19(17) . . ?
N2 C14 C12 121.93(16) . . ?
C15 C14 C12 126.31(17) . . ?
N3 C25 C12 120.43(16) . . ?
N3 C25 C26 110.97(16) . . ?
C26 C25 C12 128.47(17) . . ?
N4 C18 H18 117.0 . . ?
N4 C18 C17 126.05(17) . . ?
C17 C18 H18 117.0 . . ?
C14 C12 C25 114.87(15) . . ?
C14 C12 C11 106.33(15) . . ?
C14 C12 C13 108.57(15) . . ?
C25 C12 C11 107.53(15) . . ?
C25 C12 C13 107.89(16) . . ?
C13 C12 C11 111.72(16) . . ?
N2 C17 C16 109.47(16) . . ?
N2 C17 C18 126.22(17) . . ?
C18 C17 C16 124.31(17) . . ?
N1 C11 C12 116.67(16) . . ?
N1 C11 C10 121.91(19) . . ?
C10 C11 C12 121.42(18) . . ?
O1 C1 C6 123.77(19) . . ?
O1 C1 C2 117.8(2) . . ?
C2 C1 C6 118.45(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C30 H30 109.0 . . ?
N5 C30 C35 109.71(15) . . ?
N5 C30 C31 109.33(16) . . ?
C35 C30 H30 109.0 . . ?
C31 C30 H30 109.0 . . ?
C31 C30 C35 110.72(16) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 C11 118.7(2) . . ?
C9 C10 H10 120.6 . . ?
C25 C26 H26 126.7 . . ?
C27 C26 C25 106.53(17) . . ?
C27 C26 H26 126.7 . . ?
N1 C7 C6 120.88(18) . . ?
N1 C7 C8 119.9(2) . . ?
C8 C7 C6 119.20(19) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C24 C23 C22 111.87(17) . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C1 C6 C7 123.79(17) . . ?
C5 C6 C1 118.1(2) . . ?
C5 C6 C7 117.9(2) . . ?
C28 C27 H27 126.8 . . ?
C26 C27 C28 106.35(16) . . ?
C26 C27 H27 126.8 . . ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C19 C24 C23 109.51(16) . . ?
C19 C24 H24A 109.8 . . ?
C19 C24 H24B 109.8 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C30 C35 H35A 109.6 . . ?
C30 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C34 C35 C30 110.23(17) . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 H2 119.2 . . ?
N4 C19 C24 114.02(15) . . ?
N4 C19 H19 107.6 . . ?
N4 C19 C20 108.66(16) . . ?
C24 C19 H19 107.6 . . ?
C24 C19 C20 111.21(15) . . ?
C20 C19 H19 107.6 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C23 C22 C21 110.49(16) . . ?
H22A C22 H22B 108.1 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C20 C21 C22 110.58(16) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9 120.1 . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C33 C34 C35 110.48(18) . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C30 C31 C32 111.02(17) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C32 C33 C34 110.98(18) . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C19 C20 C21 110.43(17) . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
C33 C32 C31 112.04(18) . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C6 C5 H5A 118.8 . . ?
C4 C5 C6 122.4(2) . . ?
C4 C5 H5A 118.8 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
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 Cl1 2.4518(5) . ?
Fe1 O1 1.9378(14) . ?
Fe1 N2 2.0766(15) . ?
Fe1 N3 2.0549(15) . ?
Fe1 N1 2.2358(16) . ?
O1 C1 1.322(2) . ?
N2 C14 1.347(2) . ?
N2 C17 1.394(2) . ?
N3 C28 1.388(2) . ?
N3 C25 1.338(2) . ?
N5 H5 0.8800 . ?
N5 C29 1.302(2) . ?
N5 C30 1.464(2) . ?
N4 H4 0.8800 . ?
N4 C18 1.300(2) . ?
N4 C19 1.472(2) . ?
N1 C11 1.350(3) . ?
N1 C7 1.356(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(3) . ?
C15 C14 1.415(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.409(3) . ?
C28 C29 1.403(3) . ?
C28 C27 1.413(3) . ?
C29 H29 0.9500 . ?
C14 C12 1.528(3) . ?
C25 C12 1.532(2) . ?
C25 C26 1.415(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.400(3) . ?
C12 C11 1.548(3) . ?
C12 C13 1.544(3) . ?
C11 C10 1.391(3) . ?
C1 C6 1.419(3) . ?
C1 C2 1.412(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C35 1.527(3) . ?
C30 C31 1.526(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.381(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(3) . ?
C7 C6 1.483(3) . ?
C7 C8 1.408(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.526(3) . ?
C23 C22 1.527(3) . ?
C6 C5 1.410(3) . ?
C27 H27 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C19 1.515(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.526(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.524(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.530(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.530(3) . ?
C9 H9 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.523(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.534(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.520(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C5 H5A 0.9500 . ?
C5 C4 1.376(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(4) . ?
C4 H4A 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N5 H5 O1 0.88 2.06 2.922(2) 166.9 . yes
N4 H4 Cl1 0.88 2.26 3.0938(16) 157.4 . yes
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 O1 C1 C6 32.9(3) . . . . ?
Fe1 O1 C1 C2 -148.81(15) . . . . ?
Fe1 N2 C14 C15 169.03(12) . . . . ?
Fe1 N2 C14 C12 -2.8(2) . . . . ?
Fe1 N2 C17 C16 -164.91(14) . . . . ?
Fe1 N2 C17 C18 15.7(3) . . . . ?
Fe1 N3 C28 C29 22.5(3) . . . . ?
Fe1 N3 C28 C27 -166.06(14) . . . . ?
Fe1 N3 C25 C12 -14.6(2) . . . . ?
Fe1 N3 C25 C26 169.22(13) . . . . ?
Fe1 N1 C11 C12 -5.3(2) . . . . ?
Fe1 N1 C11 C10 173.59(14) . . . . ?
Fe1 N1 C7 C6 5.4(2) . . . . ?
Fe1 N1 C7 C8 -172.05(13) . . . . ?
O1 C1 C6 C7 8.1(3) . . . . ?
O1 C1 C6 C5 -177.13(18) . . . . ?
O1 C1 C2 C3 -179.8(2) . . . . ?
N2 C14 C12 C25 -50.6(2) . . . . ?
N2 C14 C12 C11 68.1(2) . . . . ?
N2 C14 C12 C13 -171.50(17) . . . . ?
N3 C28 C29 N5 0.7(3) . . . . ?
N3 C28 C27 C26 -0.6(2) . . . . ?
N3 C25 C12 C14 62.0(2) . . . . ?
N3 C25 C12 C11 -56.1(2) . . . . ?
N3 C25 C12 C13 -176.77(17) . . . . ?
N3 C25 C26 C27 0.4(2) . . . . ?
N5 C30 C35 C34 178.92(16) . . . . ?
N5 C30 C31 C32 -176.23(16) . . . . ?
N4 C18 C17 N2 7.3(3) . . . . ?
N4 C18 C17 C16 -172.03(19) . . . . ?
N4 C19 C20 C21 175.31(15) . . . . ?
N1 C11 C10 C9 -1.3(3) . . . . ?
N1 C7 C6 C1 -25.6(3) . . . . ?
N1 C7 C6 C5 159.71(18) . . . . ?
N1 C7 C8 C9 -0.4(3) . . . . ?
C15 C16 C17 N2 -0.5(2) . . . . ?
C15 C16 C17 C18 178.94(18) . . . . ?
C15 C14 C12 C25 138.80(19) . . . . ?
C15 C14 C12 C11 -102.4(2) . . . . ?
C15 C14 C12 C13 17.9(3) . . . . ?
C16 C15 C14 N2 -0.2(2) . . . . ?
C16 C15 C14 C12 171.20(18) . . . . ?
C28 N3 C25 C12 175.46(16) . . . . ?
C28 N3 C25 C26 -0.7(2) . . . . ?
C29 N5 C30 C35 111.3(2) . . . . ?
C29 N5 C30 C31 -127.2(2) . . . . ?
C29 C28 C27 C26 170.48(19) . . . . ?
C14 N2 C17 C16 0.3(2) . . . . ?
C14 N2 C17 C18 -179.06(18) . . . . ?
C14 C15 C16 C17 0.4(2) . . . . ?
C14 C12 C11 N1 -58.7(2) . . . . ?
C14 C12 C11 C10 122.42(19) . . . . ?
C25 N3 C28 C29 -170.59(18) . . . . ?
C25 N3 C28 C27 0.8(2) . . . . ?
C25 C12 C11 N1 64.8(2) . . . . ?
C25 C12 C11 C10 -114.08(19) . . . . ?
C25 C26 C27 C28 0.1(2) . . . . ?
C18 N4 C19 C24 4.8(3) . . . . ?
C18 N4 C19 C20 129.4(2) . . . . ?
C12 C25 C26 C27 -175.42(18) . . . . ?
C12 C11 C10 C9 177.55(18) . . . . ?
C17 N2 C14 C15 -0.1(2) . . . . ?
C17 N2 C14 C12 -171.92(16) . . . . ?
C11 N1 C7 C6 176.57(16) . . . . ?
C11 N1 C7 C8 -0.9(3) . . . . ?
C11 C10 C9 C8 0.0(3) . . . . ?
C1 C6 C5 C4 -4.1(3) . . . . ?
C1 C2 C3 C4 -2.6(4) . . . . ?
C13 C12 C11 N1 -176.97(15) . . . . ?
C13 C12 C11 C10 4.1(2) . . . . ?
C30 N5 C29 C28 179.84(18) . . . . ?
C30 C35 C34 C33 -58.9(2) . . . . ?
C30 C31 C32 C33 53.6(2) . . . . ?
C26 C25 C12 C14 -122.6(2) . . . . ?
C26 C25 C12 C11 119.3(2) . . . . ?
C26 C25 C12 C13 -1.3(3) . . . . ?
C7 N1 C11 C12 -177.18(15) . . . . ?
C7 N1 C11 C10 1.7(3) . . . . ?
C7 C6 C5 C4 170.9(2) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C23 C24 C19 N4 -178.88(16) . . . . ?
C23 C24 C19 C20 57.9(2) . . . . ?
C23 C22 C21 C20 -55.4(2) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
C6 C7 C8 C9 -177.86(18) . . . . ?
C6 C5 C4 C3 0.2(4) . . . . ?
C27 C28 C29 N5 -169.18(19) . . . . ?
C24 C23 C22 C21 56.1(2) . . . . ?
C24 C19 C20 C21 -58.4(2) . . . . ?
C8 C7 C6 C1 151.90(18) . . . . ?
C8 C7 C6 C5 -22.8(3) . . . . ?
C35 C30 C31 C32 -55.2(2) . . . . ?
C35 C34 C33 C32 56.9(2) . . . . ?
C2 C1 C6 C7 -170.10(18) . . . . ?
C2 C1 C6 C5 4.6(3) . . . . ?
C2 C3 C4 C5 3.2(4) . . . . ?
C19 N4 C18 C17 -178.97(18) . . . . ?
C22 C23 C24 C19 -57.0(2) . . . . ?
C22 C21 C20 C19 56.6(2) . . . . ?
C34 C33 C32 C31 -54.5(2) . . . . ?
C31 C30 C35 C34 58.2(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.534 0.000 0.000 215.2 103.4 ' '
