#------------------------------------------------------------------------------
#$Date: 2020-10-08 04:19:24 +0300 (Thu, 08 Oct 2020) $
#$Revision: 258243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/92/1559297.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_1559297
loop_
_publ_author_name
'Beltrán-Suito, Rodrigo'
'Menezes, Prashanth W.'
'Dau, Holger'
'Zebger, Ingo'
'Laun, Konstantin'
'Zaharieva, Ivelina'
'Driess, Matthias'
'mebs, stephan'
'Hausmann, Jan Niklas'
'Forstner, Viktoria'
'Schmidt, Johannes'
_publ_section_title
;
 A Soft Molecular 2Fe 2As Precursor Approach to Nanostructured FeAs For
 Efficient Electrocatalytic Water Oxidation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04384B
_journal_year                    2020
_chemical_formula_sum            'C84 H122 As2 Fe2 N4'
_chemical_formula_weight         1449.39
_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   geom
_audit_creation_method           'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_audit_update_record
;
2020-03-09 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.2700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4664(2)
_cell_length_b                   14.7987(2)
_cell_length_c                   19.6270(3)
_cell_measurement_reflns_used    11056
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5430
_cell_measurement_theta_min      3.7090
_cell_volume                     3910.41(10)
_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_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26275
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.496
_diffrn_reflns_theta_max         67.496
_diffrn_reflns_theta_min         3.741
_exptl_absorpt_coefficient_mu    4.240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63919
_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            black
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7050
_refine_ls_number_restraints     261
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0364
_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)+(0.0563P)²+0.7141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5978
_reflns_number_total             7050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04384b2.cif
_cod_data_source_block           KRIA
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559297
_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_min   0.447
_shelx_estimated_absorpt_t_max   0.773
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
As1 As 0.50699(2) 0.53831(2) 0.55217(2) 0.02840(9) Uani 1 1 d . . . . .
Fe1 Fe 0.47190(2) 0.62328(2) 0.45017(2) 0.02206(10) Uani 1 1 d . . . . .
N1 N 0.55938(13) 0.71641(12) 0.40732(9) 0.0236(4) Uani 1 1 d . . . . .
N2 N 0.34293(13) 0.68570(12) 0.42744(9) 0.0236(4) Uani 1 1 d . . . . .
C12 C 0.26071(16) 0.65768(15) 0.46794(11) 0.0264(5) Uani 1 1 d . . . . .
C2 C 0.52322(17) 0.77985(14) 0.36498(11) 0.0251(5) Uani 1 1 d . . . . .
C4 C 0.33621(17) 0.75398(15) 0.38254(11) 0.0259(5) Uani 1 1 d . . . . .
C24 C 0.66214(17) 0.71187(15) 0.42944(12) 0.0272(5) Uani 1 1 d . . . . .
C3 C 0.42104(17) 0.78901(15) 0.35188(11) 0.0273(5) Uani 1 1 d . . . . .
H3 H 0.405977 0.827138 0.314113 0.033 Uiso 1 1 calc R U . . .
C13 C 0.20117(17) 0.58407(17) 0.44733(12) 0.0320(5) Uani 1 1 d . . . . .
C25 C 0.72849(18) 0.65582(17) 0.39497(13) 0.0341(6) Uani 1 1 d . . . . .
C17 C 0.2435(2) 0.70332(17) 0.52943(13) 0.0370(6) Uani 1 1 d . . . . .
C1 C 0.58499(19) 0.85071(15) 0.32342(12) 0.0318(5) Uani 1 1 d . . . . .
C14 C 0.12083(19) 0.56133(19) 0.48733(14) 0.0405(6) Uani 1 1 d . . . . .
H14 H 0.079999 0.511585 0.474400 0.049 Uiso 1 1 calc R U . . .
C29 C 0.69329(19) 0.76155(16) 0.48725(14) 0.0358(6) Uani 1 1 d . . . . .
C15 C 0.09919(19) 0.6095(2) 0.54538(14) 0.0432(7) Uani 1 1 d . . . . .
H15 H 0.042139 0.594753 0.570742 0.052 Uiso 1 1 calc R U . . .
C26 C 0.8282(2) 0.6572(2) 0.41534(15) 0.0458(7) Uani 1 1 d . . . . .
H26 H 0.874276 0.620134 0.392336 0.055 Uiso 1 1 calc R U . . .
C5 C 0.23863(19) 0.80254(17) 0.35681(13) 0.0361(6) Uani 1 1 d . . . . .
C16 C 0.1604(2) 0.67876(19) 0.56632(14) 0.0412(6) Uani 1 1 d . . . . .
H16 H 0.145887 0.710678 0.606892 0.049 Uiso 1 1 calc R U . . .
C27 C 0.8612(2) 0.7113(2) 0.46818(17) 0.0526(8) Uani 1 1 d . . . . .
H27 H 0.930008 0.714162 0.479634 0.063 Uiso 1 1 calc R U . . .
C11 C 0.2250(2) 0.7821(2) 0.28026(14) 0.0490(7) Uani 1 1 d . . . . .
H11A H 0.165417 0.812838 0.262556 0.074 Uiso 1 1 calc R U . . .
H11B H 0.217856 0.716748 0.273610 0.074 Uiso 1 1 calc R U . . .
H11C H 0.283208 0.803602 0.255892 0.074 Uiso 1 1 calc R U . . .
C6 C 0.5445(2) 0.94662(17) 0.33527(18) 0.0505(8) Uani 1 1 d . . . . .
H6A H 0.543360 0.958962 0.384301 0.076 Uiso 1 1 calc R U . . .
H6B H 0.476971 0.951171 0.315912 0.076 Uiso 1 1 calc R U . . .
H6C H 0.587391 0.990772 0.313131 0.076 Uiso 1 1 calc R U . . .
C33 C 0.6966(2) 0.5961(2) 0.33555(13) 0.0433(7) Uani 1 1 d . . . . .
H33 H 0.622994 0.602212 0.329145 0.052 Uiso 1 1 calc R U . . .
C28 C 0.7943(2) 0.76133(19) 0.50437(16) 0.0472(7) Uani 1 1 d . . . . .
H28 H 0.817446 0.796540 0.541937 0.057 Uiso 1 1 calc R U . . .
C21 C 0.2201(2) 0.53031(19) 0.38317(14) 0.0455(7) Uani 1 1 d . . . . .
H21 H 0.282591 0.553411 0.362737 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2509(2) 0.90528(18) 0.36655(16) 0.0484(7) Uani 1 1 d . . . . .
H10A H 0.305313 0.927000 0.338564 0.073 Uiso 1 1 calc R U . . .
H10B H 0.265966 0.918335 0.414628 0.073 Uiso 1 1 calc R U . . .
H10C H 0.189126 0.935862 0.352669 0.073 Uiso 1 1 calc R U . . .
C7 C 0.5699(3) 0.8280(2) 0.24743(13) 0.0552(8) Uani 1 1 d . . . . .
H7A H 0.608571 0.870028 0.220005 0.083 Uiso 1 1 calc R U . . .
H7B H 0.499334 0.833414 0.234821 0.083 Uiso 1 1 calc R U . . .
H7C H 0.592201 0.766014 0.239033 0.083 Uiso 1 1 calc R U . . .
C35 C 0.7196(2) 0.49696(19) 0.35089(15) 0.0466(7) Uani 1 1 d . . . . .
H35A H 0.690587 0.458905 0.314749 0.070 Uiso 1 1 calc R U . . .
H35B H 0.691204 0.480277 0.394686 0.070 Uiso 1 1 calc R U . . .
H35C H 0.791700 0.488103 0.353070 0.070 Uiso 1 1 calc R U . . .
C23 C 0.2340(2) 0.4301(2) 0.39873(17) 0.0527(8) Uani 1 1 d . . . . .
H23A H 0.281081 0.422979 0.437155 0.079 Uiso 1 1 calc R U . . .
H23B H 0.259898 0.399460 0.358584 0.079 Uiso 1 1 calc R U . . .
H23C H 0.169984 0.403503 0.410462 0.079 Uiso 1 1 calc R U . . .
C8 C 0.6970(2) 0.85746(19) 0.33773(16) 0.0482(7) Uani 1 1 d . . . . .
H8A H 0.728495 0.799595 0.327150 0.072 Uiso 1 1 calc R U . . .
H8B H 0.709086 0.872035 0.385912 0.072 Uiso 1 1 calc R U . . .
H8C H 0.725075 0.905080 0.309296 0.072 Uiso 1 1 calc R U . . .
C9 C 0.1397(2) 0.7784(2) 0.39050(17) 0.0540(8) Uani 1 1 d . . . . .
H9A H 0.085348 0.811722 0.367918 0.081 Uiso 1 1 calc R U . . .
H9B H 0.143275 0.794896 0.438859 0.081 Uiso 1 1 calc R U . . .
H9C H 0.127598 0.713369 0.386142 0.081 Uiso 1 1 calc R U . . .
C30 C 0.6269(8) 0.8189(5) 0.5260(4) 0.046(2) Uani 0.649(11) 1 d D U P A 3
H30 H 0.558637 0.814752 0.505160 0.055 Uiso 0.649(11) 1 calc R U P A 3
C18 C 0.3093(3) 0.7786(2) 0.55610(16) 0.0596(9) Uani 1 1 d . . . . .
H18 H 0.361933 0.790006 0.521986 0.072 Uiso 1 1 calc R U . . .
C22 C 0.1353(3) 0.5396(2) 0.32950(17) 0.0710(11) Uani 1 1 d . . . . .
H22A H 0.073422 0.516698 0.348397 0.107 Uiso 1 1 calc R U . . .
H22B H 0.151565 0.504746 0.288808 0.107 Uiso 1 1 calc R U . . .
H22C H 0.126943 0.603422 0.317200 0.107 Uiso 1 1 calc R U . . .
C20 C 0.3603(2) 0.7507(3) 0.62341(19) 0.0684(11) Uani 1 1 d . . . . .
H20A H 0.309843 0.736775 0.657051 0.103 Uiso 1 1 calc R U . . .
H20B H 0.402231 0.800402 0.640273 0.103 Uiso 1 1 calc R U . . .
H20C H 0.401498 0.697174 0.615970 0.103 Uiso 1 1 calc R U . . .
C34 C 0.7445(4) 0.6208(2) 0.26833(17) 0.0797(13) Uani 1 1 d . . . . .
H34A H 0.816937 0.616648 0.273587 0.120 Uiso 1 1 calc R U . . .
H34B H 0.725925 0.682621 0.255572 0.120 Uiso 1 1 calc R U . . .
H34C H 0.721566 0.578885 0.232666 0.120 Uiso 1 1 calc R U . . .
C32 C 0.6238(7) 0.7847(5) 0.5998(4) 0.0513(17) Uani 0.649(11) 1 d D U P A 3
H32A H 0.597053 0.723059 0.600305 0.077 Uiso 0.649(11) 1 calc R U P A 3
H32B H 0.581135 0.824370 0.626407 0.077 Uiso 0.649(11) 1 calc R U P A 3
H32C H 0.691069 0.784707 0.619866 0.077 Uiso 0.649(11) 1 calc R U P A 3
C19 C 0.2518(4) 0.8672(2) 0.56673(19) 0.0816(14) Uani 1 1 d . . . . .
H19A H 0.217351 0.884227 0.524142 0.122 Uiso 1 1 calc R U . . .
H19B H 0.298396 0.915192 0.580263 0.122 Uiso 1 1 calc R U . . .
H19C H 0.203155 0.858660 0.602552 0.122 Uiso 1 1 calc R U . . .
C31 C 0.6597(7) 0.9185(3) 0.5261(3) 0.067(2) Uani 0.649(11) 1 d D U P A 3
H31A H 0.607746 0.955820 0.546095 0.100 Uiso 0.649(11) 1 calc R U P A 3
H31B H 0.670911 0.938231 0.479268 0.100 Uiso 0.649(11) 1 calc R U P A 3
H31C H 0.721387 0.924908 0.553170 0.100 Uiso 0.649(11) 1 calc R U P A 3
C36 C 0.0687(4) 1.0472(4) 0.5733(3) 0.0861(17) Uani 0.74 1 d D U P B 1
H36A H 0.017928 1.059671 0.537960 0.129 Uiso 0.74 1 calc R U P B 1
H36B H 0.119983 1.007954 0.554588 0.129 Uiso 0.74 1 calc R U P B 1
H36C H 0.098902 1.104172 0.588562 0.129 Uiso 0.74 1 calc R U P B 1
C37 C 0.0212(4) 1.0007(4) 0.6330(3) 0.0520(13) Uani 0.74 1 d D U P B 1
C41 C -0.0212(9) 0.9985(6) 0.7512(4) 0.068(2) Uani 0.74 1 d D U P B 1
H41 H -0.019178 1.026188 0.794850 0.081 Uiso 0.74 1 calc R U P B 1
C40 C -0.0685(8) 0.9166(5) 0.7421(3) 0.0665(18) Uani 0.74 1 d D U P B 1
H40 H -0.101352 0.888890 0.779067 0.080 Uiso 0.74 1 calc R U P B 1
C42 C 0.0233(9) 1.0407(5) 0.6967(4) 0.0575(17) Uani 0.74 1 d D U P B 1
H42 H 0.055416 1.097309 0.703082 0.069 Uiso 0.74 1 calc R U P B 1
C39 C -0.0679(5) 0.8748(4) 0.6789(3) 0.0578(14) Uani 0.74 1 d D U P B 1
H39 H -0.098630 0.817507 0.672768 0.069 Uiso 0.74 1 calc R U P B 1
C38 C -0.0226(4) 0.9167(4) 0.6247(3) 0.0504(11) Uani 0.74 1 d D U P B 1
H38 H -0.021535 0.887616 0.581556 0.060 Uiso 0.74 1 calc R U P B 1
C36B C 0.0523(10) 1.1454(11) 0.7223(9) 0.088(4) Uani 0.26 1 d D U P C 2
H36D H 0.002050 1.177920 0.748054 0.132 Uiso 0.26 1 calc R U P C 2
H36E H 0.065206 1.178053 0.679938 0.132 Uiso 0.26 1 calc R U P C 2
H36F H 0.113890 1.141289 0.749706 0.132 Uiso 0.26 1 calc R U P C 2
C37B C 0.0396(11) 1.0219(13) 0.6426(11) 0.080(5) Uani 0.26 1 d D U P C 2
H37B H 0.076987 1.059830 0.613645 0.096 Uiso 0.26 1 calc R U P C 2
C41B C -0.040(3) 0.9973(18) 0.7462(12) 0.074(5) Uani 0.26 1 d D U P C 2
H41B H -0.062234 1.019256 0.788835 0.089 Uiso 0.26 1 calc R U P C 2
C40B C -0.064(2) 0.9122(18) 0.7259(13) 0.087(5) Uani 0.26 1 d D U P C 2
H40B H -0.096431 0.872322 0.756241 0.104 Uiso 0.26 1 calc R U P C 2
C42B C 0.015(2) 1.0510(14) 0.7055(12) 0.076(5) Uani 0.26 1 d D U P C 2
C39B C -0.0421(19) 0.8842(16) 0.6622(13) 0.095(6) Uani 0.26 1 d D U P C 2
H39B H -0.063730 0.826591 0.646485 0.114 Uiso 0.26 1 calc R U P C 2
C38B C 0.0109(14) 0.9385(15) 0.6209(10) 0.096(5) Uani 0.26 1 d D U P C 2
H38B H 0.028052 0.918247 0.576755 0.115 Uiso 0.26 1 calc R U P C 2
C31B C 0.5811(11) 0.9019(6) 0.5152(5) 0.055(3) Uani 0.351(11) 1 d D U P A 4
H31D H 0.539492 0.929822 0.549692 0.083 Uiso 0.351(11) 1 calc R U P A 4
H31E H 0.544068 0.898950 0.471680 0.083 Uiso 0.351(11) 1 calc R U P A 4
H31F H 0.641323 0.938013 0.509634 0.083 Uiso 0.351(11) 1 calc R U P A 4
C30B C 0.6098(15) 0.8059(7) 0.5380(7) 0.035(3) Uani 0.351(11) 1 d D U P A 4
H30B H 0.548709 0.767685 0.534317 0.041 Uiso 0.351(11) 1 calc R U P A 4
C32B C 0.6400(14) 0.8118(9) 0.6138(7) 0.052(3) Uani 0.351(11) 1 d D U P A 4
H32D H 0.690988 0.858491 0.620230 0.078 Uiso 0.351(11) 1 calc R U P A 4
H32E H 0.666496 0.753388 0.629126 0.078 Uiso 0.351(11) 1 calc R U P A 4
H32F H 0.581755 0.827332 0.640528 0.078 Uiso 0.351(11) 1 calc R U P A 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 '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
As1 As1 Fe1 60.969(13) 3_666 . ?
As1 As1 Fe1 60.695(13) 3_666 3_666 ?
Fe1 As1 Fe1 121.664(12) . 3_666 ?
N2 Fe1 N1 95.95(7) . . ?
N2 Fe1 As1 125.38(5) . . ?
N1 Fe1 As1 126.97(5) . . ?
N2 Fe1 As1 123.66(5) . 3_666 ?
N1 Fe1 As1 127.04(5) . 3_666 ?
As1 Fe1 As1 58.335(12) . 3_666 ?
C2 N1 C24 123.56(18) . . ?
C2 N1 Fe1 122.16(15) . . ?
C24 N1 Fe1 114.17(13) . . ?
C4 N2 C12 122.56(18) . . ?
C4 N2 Fe1 122.50(15) . . ?
C12 N2 Fe1 114.65(13) . . ?
C13 C12 C17 121.0(2) . . ?
C13 C12 N2 120.3(2) . . ?
C17 C12 N2 118.7(2) . . ?
N1 C2 C3 121.6(2) . . ?
N1 C2 C1 126.8(2) . . ?
C3 C2 C1 111.59(19) . . ?
N2 C4 C3 121.1(2) . . ?
N2 C4 C5 126.8(2) . . ?
C3 C4 C5 112.11(19) . . ?
C25 C24 C29 121.0(2) . . ?
C25 C24 N1 119.9(2) . . ?
C29 C24 N1 119.0(2) . . ?
C2 C3 C4 133.8(2) . . ?
C2 C3 H3 113.1 . . ?
C4 C3 H3 113.1 . . ?
C14 C13 C12 118.0(2) . . ?
C14 C13 C21 119.3(2) . . ?
C12 C13 C21 122.7(2) . . ?
C26 C25 C24 118.2(3) . . ?
C26 C25 C33 119.0(2) . . ?
C24 C25 C33 122.8(2) . . ?
C16 C17 C12 118.0(2) . . ?
C16 C17 C18 118.9(2) . . ?
C12 C17 C18 123.0(2) . . ?
C8 C1 C7 107.5(2) . . ?
C8 C1 C6 105.2(2) . . ?
C7 C1 C6 108.0(2) . . ?
C8 C1 C2 118.5(2) . . ?
C7 C1 C2 107.2(2) . . ?
C6 C1 C2 110.0(2) . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C28 C29 C24 117.7(3) . . ?
C28 C29 C30 118.8(4) . . ?
C24 C29 C30 123.3(4) . . ?
C28 C29 C30B 121.9(6) . . ?
C24 C29 C30B 119.9(6) . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C11 C5 C10 109.0(2) . . ?
C11 C5 C9 106.7(2) . . ?
C10 C5 C9 105.4(2) . . ?
C11 C5 C4 107.7(2) . . ?
C10 C5 C4 109.0(2) . . ?
C9 C5 C4 118.7(2) . . ?
C15 C16 C17 121.5(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C25 C33 C34 114.0(3) . . ?
C25 C33 C35 110.8(2) . . ?
C34 C33 C35 108.2(2) . . ?
C25 C33 H33 107.9 . . ?
C34 C33 H33 107.9 . . ?
C35 C33 H33 107.9 . . ?
C27 C28 C29 121.6(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C13 C21 C23 111.5(2) . . ?
C13 C21 C22 112.6(3) . . ?
C23 C21 C22 108.0(2) . . ?
C13 C21 H21 108.2 . . ?
C23 C21 H21 108.2 . . ?
C22 C21 H21 108.2 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C29 C30 C32 109.3(6) . . ?
C29 C30 C31 112.3(7) . . ?
C32 C30 C31 109.1(6) . . ?
C29 C30 H30 108.7 . . ?
C32 C30 H30 108.7 . . ?
C31 C30 H30 108.7 . . ?
C17 C18 C20 110.4(3) . . ?
C17 C18 C19 112.5(3) . . ?
C20 C18 C19 109.2(3) . . ?
C17 C18 H18 108.2 . . ?
C20 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 119.4(3) . . ?
C42 C37 C36 120.3(5) . . ?
C38 C37 C36 120.2(5) . . ?
C40 C41 C42 120.2(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C40 C39 119.6(4) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C37 C42 C41 120.3(4) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C38 C39 C40 120.0(4) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C37 C38 C39 120.3(4) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C42B C36B H36D 109.5 . . ?
C42B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C42B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C42B C37B C38B 119.9(5) . . ?
C42B C37B H37B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C40B C41B C42B 119.9(6) . . ?
C40B C41B H41B 120.1 . . ?
C42B C41B H41B 120.1 . . ?
C41B C40B C39B 119.9(6) . . ?
C41B C40B H40B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C37B C42B C41B 119.9(5) . . ?
C37B C42B C36B 113.7(17) . . ?
C41B C42B C36B 126.4(17) . . ?
C38B C39B C40B 119.9(5) . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C39B C38B C37B 120.1(5) . . ?
C39B C38B H38B 119.9 . . ?
C37B C38B H38B 119.9 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C31B C30B C32B 106.8(10) . . ?
C31B C30B C29 111.2(10) . . ?
C32B C30B C29 115.9(13) . . ?
C31B C30B H30B 107.5 . . ?
C32B C30B H30B 107.5 . . ?
C29 C30B H30B 107.5 . . ?
C30B C32B H32D 109.5 . . ?
C30B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C30B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 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
As1 As1 2.3447(5) 3_666 ?
As1 Fe1 2.4023(4) . ?
As1 Fe1 2.4087(4) 3_666 ?
Fe1 N2 2.0085(18) . ?
Fe1 N1 2.0096(18) . ?
N1 C2 1.338(3) . ?
N1 C24 1.443(3) . ?
N2 C4 1.342(3) . ?
N2 C12 1.438(3) . ?
C12 C13 1.407(3) . ?
C12 C17 1.407(3) . ?
C2 C3 1.401(3) . ?
C2 C1 1.577(3) . ?
C4 C3 1.402(3) . ?
C4 C5 1.571(3) . ?
C24 C25 1.404(3) . ?
C24 C29 1.408(3) . ?
C3 H3 0.9500 . ?
C13 C14 1.392(3) . ?
C13 C21 1.516(4) . ?
C25 C26 1.392(4) . ?
C25 C33 1.518(4) . ?
C17 C16 1.394(4) . ?
C17 C18 1.510(4) . ?
C1 C8 1.531(4) . ?
C1 C7 1.538(4) . ?
C1 C6 1.540(3) . ?
C14 C15 1.380(4) . ?
C14 H14 0.9500 . ?
C29 C28 1.393(4) . ?
C29 C30 1.458(11) . ?
C29 C30B 1.654(19) . ?
C15 C16 1.373(4) . ?
C15 H15 0.9500 . ?
C26 C27 1.376(4) . ?
C26 H26 0.9500 . ?
C5 C11 1.540(4) . ?
C5 C10 1.541(4) . ?
C5 C9 1.542(4) . ?
C16 H16 0.9500 . ?
C27 C28 1.376(5) . ?
C27 H27 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C33 C34 1.526(4) . ?
C33 C35 1.529(4) . ?
C33 H33 1.0000 . ?
C28 H28 0.9500 . ?
C21 C23 1.525(4) . ?
C21 C22 1.543(4) . ?
C21 H21 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C30 C32 1.537(6) . ?
C30 C31 1.539(6) . ?
C30 H30 1.0000 . ?
C18 C20 1.532(5) . ?
C18 C19 1.540(5) . ?
C18 H18 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C36 C37 1.514(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.382(5) . ?
C37 C38 1.384(5) . ?
C41 C40 1.380(6) . ?
C41 C42 1.386(6) . ?
C41 H41 0.9500 . ?
C40 C39 1.387(5) . ?
C40 H40 0.9500 . ?
C42 H42 0.9500 . ?
C39 C38 1.385(5) . ?
C39 H39 0.9500 . ?
C38 H38 0.9500 . ?
C36B C42B 1.520(11) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B C42B 1.357(13) . ?
C37B C38B 1.358(13) . ?
C37B H37B 0.9500 . ?
C41B C40B 1.357(13) . ?
C41B C42B 1.361(13) . ?
C41B H41B 0.9500 . ?
C40B C39B 1.357(13) . ?
C40B H40B 0.9500 . ?
C39B C38B 1.356(13) . ?
C39B H39B 0.9500 . ?
C38B H38B 0.9500 . ?
C31B C30B 1.535(8) . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C30B C32B 1.537(7) . ?
C30B H30B 1.0000 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
