# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ja1197
_database_code_depnum_ccdc_archive 'CCDC 1879896'
loop_
_audit_author_name
_audit_author_address
'M. Carmen Mu?oz'
;Universitat Polit?cnica de Val?ncia
Spain
;

# end Validation Reply Form

#Added by publCIF (ma. 12. jun. 16:18:58 2018)


_audit_update_record             
;
2018-11-19 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_ja1197              
;
PROBLEM: Hirshfeld Test Diff for   C19      --C20       .        8.0 s.u.
RESPONSE: The structure present a large amount of disorder, specially in the
 alkyl butyl chains. 
;
# publcif _publ_body_element loop end
_audit_creation_date             2018-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(As F6), C30 H46 Fe N10'
_chemical_formula_sum            'C30 H48 As2 F12 Fe N10'
_chemical_formula_weight         982.47
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4189(8)
_cell_length_b                   10.3506(9)
_cell_length_c                   22.4440(18)
_cell_angle_alpha                91.428(7)
_cell_angle_beta                 100.894(7)
_cell_angle_gamma                99.001(7)
_cell_volume                     2118.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3365
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      29.9076
_cell_measurement_theta_min      2.9995
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    1.993
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Empirical absorption SCALE3 ABSPACK'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27229
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.962
_diffrn_reflns_theta_min         2.993
_diffrn_ambient_temperature      230(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Supernova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5545
_reflns_number_total             10931
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         10931
_refine_ls_number_restraints     306
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0646
_refine_ls_restrained_S_all      1.013
_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)+(0.0728P)²+1.2108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1906
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H30A,H30B,H30C} of C30, {H10A,H10B,H10C} of C10, All C(H,
  H) groups
 At 1.5 times of:
  {H20A,H20B,H20C} of C20
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.2
Uanis(C20) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C15(H15A,
 H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B)
3.b Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C30(H30A,H30B,H30C)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C11(H11), C12(H12), C14(H14), C21(H21), C22(H22),
 C24(H24)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 1.09991(6) -0.15276(5) 0.91250(3) 0.05222(18) Uani 1 1 d . U . . .
F1 F 1.0172(4) -0.1417(3) 0.97325(16) 0.0768(10) Uani 1 1 d . U . . .
F2 F 1.0109(5) -0.3086(4) 0.8957(2) 0.1046(15) Uani 1 1 d . U . . .
F3 F 1.2425(5) -0.2088(4) 0.95789(18) 0.0979(13) Uani 1 1 d . U . . .
F4 F 1.1846(4) -0.1639(4) 0.85194(16) 0.0818(11) Uani 1 1 d . U . . .
F5 F 1.1925(4) 0.0025(3) 0.92817(17) 0.0810(11) Uani 1 1 d . U . . .
F6 F 0.9600(4) -0.0953(4) 0.86713(19) 0.0986(13) Uani 1 1 d . U . . .
As2 As 1.19244(6) -0.16812(6) 0.63868(3) 0.05480(19) Uani 1 1 d . U . . .
F7 F 1.1219(5) -0.1271(4) 0.70017(17) 0.0917(12) Uani 1 1 d . U . . .
F8 F 1.0964(6) -0.3205(4) 0.6370(2) 0.1328(19) Uani 1 1 d . U . . .
F9 F 1.3353(6) -0.2122(5) 0.6864(2) 0.1321(19) Uani 1 1 d . U . . .
F10 F 1.2618(5) -0.2090(5) 0.57788(18) 0.1054(14) Uani 1 1 d . U . . .
F11 F 1.2824(5) -0.0108(4) 0.6433(2) 0.1155(15) Uani 1 1 d . U . . .
F12 F 1.0505(4) -0.1168(5) 0.59270(19) 0.1118(15) Uani 1 1 d . U . . .
Fe Fe 0.87939(7) 0.32508(7) 0.77804(3) 0.04045(19) Uani 1 1 d . U . . .
N1 N 0.8253(5) 0.3046(4) 0.67690(18) 0.0486(10) Uani 1 1 d . U . . .
N2 N 1.0239(4) 0.1962(4) 0.75291(19) 0.0427(9) Uani 1 1 d . U . . .
N3 N 0.6929(4) 0.1728(4) 0.78725(18) 0.0443(10) Uani 1 1 d . U . . .
N4 N 0.9020(4) 0.3037(4) 0.87624(18) 0.0471(10) Uani 1 1 d . U . . .
N5 N 0.7322(4) 0.4688(4) 0.7674(2) 0.0475(10) Uani 1 1 d . U . . .
N6 N 1.0210(4) 0.5116(4) 0.77048(18) 0.0425(10) Uani 1 1 d . U . . .
N7 N 1.1841(4) 0.3582(4) 0.85170(19) 0.0455(10) Uani 1 1 d . U . . .
N8 N 0.8964(5) 0.2403(5) 0.5946(2) 0.0635(13) Uani 1 1 d . U . . .
N9 N 0.5795(5) 0.0560(4) 0.8505(2) 0.0558(12) Uani 1 1 d . U . . .
N10 N 0.7006(5) 0.6655(4) 0.7363(2) 0.0542(11) Uani 1 1 d . U . . .
C1 C 0.7453(7) 0.3508(6) 0.6277(3) 0.0690(17) Uani 1 1 d . U . . .
H1 H 0.672717 0.401626 0.628967 0.083 Uiso 1 1 calc R . . . .
C2 C 0.7871(7) 0.3118(7) 0.5760(3) 0.0763(19) Uani 1 1 d . U . . .
H2 H 0.749155 0.330101 0.536359 0.092 Uiso 1 1 calc R . . . .
C3 C 0.9165(6) 0.2381(5) 0.6555(2) 0.0481(12) Uani 1 1 d . U . . .
C4 C 1.0201(6) 0.1770(5) 0.6964(2) 0.0480(12) Uani 1 1 d . U . . .
H4 H 1.081024 0.126029 0.682259 0.058 Uiso 1 1 calc R . . . .
C5 C 1.1314(6) 0.1441(5) 0.7966(3) 0.0528(13) Uani 1 1 d . U . . .
H5A H 1.174766 0.080777 0.776405 0.063 Uiso 1 1 calc R . . . .
H5B H 1.084907 0.100450 0.827389 0.063 Uiso 1 1 calc R . . . .
C6 C 1.2495(6) 0.2577(5) 0.8260(3) 0.0562(14) Uani 1 1 d . U . . .
H6A H 1.318430 0.225826 0.857701 0.067 Uiso 1 1 calc R . . . .
H6B H 1.302889 0.294573 0.795737 0.067 Uiso 1 1 calc R . . . .
C7 C 0.9875(8) 0.1888(6) 0.5548(3) 0.081(2) Uani 1 1 d . U . . .
H7A H 0.924523 0.148054 0.517652 0.097 Uiso 1 1 calc R . . . .
H7B H 1.037442 0.122509 0.575398 0.097 Uiso 1 1 calc R . . . .
C8 C 1.1030(11) 0.3014(10) 0.5387(5) 0.134(3) Uani 1 1 d . U . . .
H8A H 1.147279 0.267474 0.507268 0.160 Uiso 1 1 calc R . . . .
H8B H 1.051713 0.370365 0.521717 0.160 Uiso 1 1 calc R . . . .
C9 C 1.2107(13) 0.3549(12) 0.5845(5) 0.156(4) Uani 1 1 d . U . . .
H9A H 1.255663 0.285037 0.604379 0.188 Uiso 1 1 calc R . . . .
H9B H 1.167584 0.397441 0.614059 0.188 Uiso 1 1 calc R . . . .
C10 C 1.3298(11) 0.4538(8) 0.5667(5) 0.140(4) Uani 1 1 d . U . . .
H10A H 1.401640 0.486594 0.602312 0.168 Uiso 1 1 calc R . . . .
H10B H 1.375664 0.412393 0.538455 0.168 Uiso 1 1 calc R . . . .
H10C H 1.287387 0.525049 0.548156 0.168 Uiso 1 1 calc R . . . .
C11 C 0.5709(6) 0.0946(5) 0.7549(2) 0.0497(13) Uani 1 1 d . U . . .
H11 H 0.540517 0.091983 0.712873 0.060 Uiso 1 1 calc R . . . .
C12 C 0.5011(6) 0.0216(6) 0.7932(3) 0.0563(14) Uani 1 1 d . U . . .
H12 H 0.416103 -0.040043 0.782491 0.068 Uiso 1 1 calc R . . . .
C13 C 0.6951(5) 0.1468(5) 0.8448(2) 0.0476(13) Uani 1 1 d . U . . .
C14 C 0.8067(6) 0.2175(5) 0.8927(2) 0.0513(13) Uani 1 1 d . U . . .
H14 H 0.809016 0.201149 0.933442 0.062 Uiso 1 1 calc R . . . .
C15 C 1.0201(6) 0.3753(5) 0.9231(2) 0.0566(15) Uani 1 1 d . U . . .
H15A H 1.002771 0.353489 0.963214 0.068 Uiso 1 1 calc R . . . .
H15B H 1.023583 0.468962 0.919757 0.068 Uiso 1 1 calc R . . . .
C16 C 1.1635(6) 0.3372(5) 0.9142(2) 0.0553(14) Uani 1 1 d . U . . .
H16A H 1.243887 0.389153 0.942551 0.066 Uiso 1 1 calc R . . . .
H16B H 1.163755 0.245635 0.922465 0.066 Uiso 1 1 calc R . . . .
C17 C 0.5421(8) 0.0060(7) 0.9073(3) 0.084(2) Uani 1 1 d . U . . .
H17A H 0.567561 0.076465 0.938675 0.101 Uiso 1 1 calc R . . . .
H17B H 0.437192 -0.023770 0.901118 0.101 Uiso 1 1 calc R . . . .
C18 C 0.6190(8) -0.1021(8) 0.9276(4) 0.096(2) Uani 1 1 d . U . . .
H18A H 0.723445 -0.069356 0.936228 0.115 Uiso 1 1 calc R . . . .
H18B H 0.591789 -0.130119 0.965386 0.115 Uiso 1 1 calc R . . . .
C19 C 0.5918(7) -0.2152(6) 0.8856(3) 0.0707(17) Uani 1 1 d . U . . .
C21 C 0.5856(6) 0.4768(6) 0.7564(3) 0.0611(16) Uani 1 1 d . U . . .
H21 H 0.511342 0.409740 0.761354 0.073 Uiso 1 1 calc R . . . .
C22 C 0.5655(6) 0.5938(7) 0.7378(3) 0.0673(17) Uani 1 1 d . U . . .
H22 H 0.475775 0.622613 0.727564 0.081 Uiso 1 1 calc R . . . .
C23 C 0.7988(5) 0.5851(5) 0.7547(2) 0.0445(12) Uani 1 1 d . U . . .
C24 C 0.9556(5) 0.6089(5) 0.7591(2) 0.0439(12) Uani 1 1 d . U . . .
H24 H 1.005984 0.691172 0.753810 0.053 Uiso 1 1 calc R . . . .
C25 C 1.1822(5) 0.5307(5) 0.7788(2) 0.0473(12) Uani 1 1 d . U . . .
H25A H 1.219999 0.621744 0.773922 0.057 Uiso 1 1 calc R . . . .
H25B H 1.210710 0.477163 0.748425 0.057 Uiso 1 1 calc R . . . .
C26 C 1.2452(5) 0.4925(5) 0.8417(2) 0.0496(13) Uani 1 1 d . U . . .
H26A H 1.350886 0.500783 0.846626 0.060 Uiso 1 1 calc R . . . .
H26B H 1.223980 0.551681 0.871816 0.060 Uiso 1 1 calc R . . . .
C27 C 0.7279(8) 0.7958(6) 0.7134(3) 0.0789(19) Uani 1 1 d . U . . .
H27A H 0.830659 0.833076 0.726181 0.095 Uiso 1 1 calc R . . . .
H27B H 0.670373 0.852531 0.729991 0.095 Uiso 1 1 calc R . . . .
C28 C 0.6846(7) 0.7863(7) 0.6413(3) 0.082(2) Uani 1 1 d . U . . .
H28A H 0.748338 0.736174 0.624706 0.098 Uiso 1 1 calc R . . . .
H28B H 0.584523 0.741333 0.628570 0.098 Uiso 1 1 calc R . . . .
C29 C 0.6982(9) 0.9186(8) 0.6176(4) 0.104(3) Uani 1 1 d . U . . .
H29A H 0.799700 0.961125 0.627482 0.125 Uiso 1 1 calc R . . . .
H29B H 0.640266 0.971089 0.636517 0.125 Uiso 1 1 calc R . . . .
C30 C 0.6452(10) 0.9088(10) 0.5493(4) 0.131(3) Uani 1 1 d . U . . .
H30A H 0.654266 0.994987 0.534168 0.157 Uiso 1 1 calc R . . . .
H30B H 0.703455 0.857576 0.530753 0.157 Uiso 1 1 calc R . . . .
H30C H 0.544401 0.867517 0.539767 0.157 Uiso 1 1 calc R . . . .
C20 C 0.6473(9) -0.3440(7) 0.9165(4) 0.101(2) Uani 1 1 d . U . . .
H20A H 0.620507 -0.417160 0.887188 0.151 Uiso 1 1 calc GR . . . .
H20B H 0.602233 -0.363797 0.950819 0.151 Uiso 1 1 calc GR . . . .
H20C H 0.751928 -0.326878 0.929525 0.151 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 F1 1.703(3) . ?
As1 F2 1.696(4) . ?
As1 F3 1.713(4) . ?
As1 F4 1.711(3) . ?
As1 F5 1.699(3) . ?
As1 F6 1.701(4) . ?
As2 F7 1.712(3) . ?
As2 F8 1.687(4) . ?
As2 F9 1.685(4) . ?
As2 F10 1.692(4) . ?
As2 F11 1.705(4) . ?
As2 F12 1.692(4) . ?
Fe N1 2.228(4) . ?
Fe N2 2.184(4) . ?
Fe N3 2.214(4) . ?
Fe N4 2.194(4) . ?
Fe N5 2.174(4) . ?
Fe N6 2.198(4) . ?
N1 C1 1.357(7) . ?
N1 C3 1.330(6) . ?
N2 C4 1.271(6) . ?
N2 C5 1.449(6) . ?
N3 C11 1.366(6) . ?
N3 C13 1.323(6) . ?
N4 C14 1.276(6) . ?
N4 C15 1.469(6) . ?
N5 C21 1.372(6) . ?
N5 C23 1.332(6) . ?
N6 C24 1.267(6) . ?
N6 C25 1.476(6) . ?
N7 C6 1.450(6) . ?
N7 C16 1.469(6) . ?
N7 C26 1.459(6) . ?
N8 C2 1.369(7) . ?
N8 C3 1.344(6) . ?
N8 C7 1.492(7) . ?
N9 C12 1.365(7) . ?
N9 C13 1.350(6) . ?
N9 C17 1.471(7) . ?
N10 C22 1.376(7) . ?
N10 C23 1.353(6) . ?
N10 C27 1.458(7) . ?
C1 C2 1.364(8) . ?
C3 C4 1.443(7) . ?
C5 C6 1.526(7) . ?
C7 C8 1.564(11) . ?
C8 C9 1.339(12) . ?
C9 C10 1.516(13) . ?
C11 C12 1.355(7) . ?
C13 C14 1.446(7) . ?
C15 C16 1.511(8) . ?
C17 C18 1.463(10) . ?
C18 C19 1.443(9) . ?
C19 C20 1.630(9) . ?
C21 C22 1.320(8) . ?
C23 C24 1.442(7) . ?
C25 C26 1.512(7) . ?
C27 C28 1.591(9) . ?
C28 C29 1.476(9) . ?
C29 C30 1.516(10) . ?

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
F1 As1 F3 89.95(18) . . ?
F1 As1 F4 179.45(18) . . ?
F2 As1 F1 90.23(18) . . ?
F2 As1 F3 90.4(2) . . ?
F2 As1 F4 89.96(18) . . ?
F2 As1 F5 178.40(18) . . ?
F2 As1 F6 90.3(2) . . ?
F4 As1 F3 89.53(18) . . ?
F5 As1 F1 91.29(18) . . ?
F5 As1 F3 89.1(2) . . ?
F5 As1 F4 88.53(18) . . ?
F5 As1 F6 90.21(19) . . ?
F6 As1 F1 90.51(19) . . ?
F6 As1 F3 179.2(2) . . ?
F6 As1 F4 90.0(2) . . ?
F8 As2 F7 88.8(2) . . ?
F8 As2 F10 91.0(2) . . ?
F8 As2 F11 176.3(2) . . ?
F8 As2 F12 91.4(3) . . ?
F9 As2 F7 89.2(2) . . ?
F9 As2 F8 90.7(3) . . ?
F9 As2 F10 90.9(2) . . ?
F9 As2 F11 90.3(3) . . ?
F9 As2 F12 177.2(2) . . ?
F10 As2 F7 179.8(2) . . ?
F10 As2 F11 92.5(2) . . ?
F11 As2 F7 87.6(2) . . ?
F12 As2 F7 89.1(2) . . ?
F12 As2 F10 90.9(2) . . ?
F12 As2 F11 87.5(2) . . ?
N2 Fe N1 75.00(15) . . ?
N2 Fe N3 98.22(15) . . ?
N2 Fe N4 102.54(16) . . ?
N2 Fe N6 97.06(15) . . ?
N3 Fe N1 92.85(16) . . ?
N4 Fe N1 167.54(16) . . ?
N4 Fe N3 75.28(15) . . ?
N4 Fe N6 104.30(15) . . ?
N5 Fe N1 84.43(16) . . ?
N5 Fe N2 158.39(16) . . ?
N5 Fe N3 89.22(16) . . ?
N5 Fe N4 98.96(16) . . ?
N5 Fe N6 75.39(15) . . ?
N6 Fe N1 88.15(15) . . ?
N6 Fe N3 164.42(15) . . ?
C1 N1 Fe 142.4(4) . . ?
C3 N1 Fe 110.9(3) . . ?
C3 N1 C1 105.8(5) . . ?
C4 N2 Fe 116.6(3) . . ?
C4 N2 C5 119.5(4) . . ?
C5 N2 Fe 123.6(3) . . ?
C11 N3 Fe 143.0(4) . . ?
C13 N3 Fe 111.4(3) . . ?
C13 N3 C11 105.6(4) . . ?
C14 N4 Fe 116.1(3) . . ?
C14 N4 C15 118.5(4) . . ?
C15 N4 Fe 125.4(3) . . ?
C21 N5 Fe 141.0(4) . . ?
C23 N5 Fe 111.8(3) . . ?
C23 N5 C21 105.2(4) . . ?
C24 N6 Fe 115.6(3) . . ?
C24 N6 C25 119.2(4) . . ?
C25 N6 Fe 125.2(3) . . ?
C6 N7 C16 113.9(4) . . ?
C6 N7 C26 115.1(4) . . ?
C26 N7 C16 114.2(4) . . ?
C2 N8 C7 125.5(5) . . ?
C3 N8 C2 107.4(5) . . ?
C3 N8 C7 126.7(5) . . ?
C12 N9 C17 126.3(5) . . ?
C13 N9 C12 106.7(5) . . ?
C13 N9 C17 127.0(5) . . ?
C22 N10 C27 126.1(5) . . ?
C23 N10 C22 105.7(5) . . ?
C23 N10 C27 127.9(5) . . ?
N1 C1 C2 110.1(5) . . ?
C1 C2 N8 105.8(5) . . ?
N1 C3 N8 110.9(5) . . ?
N1 C3 C4 120.3(5) . . ?
N8 C3 C4 128.8(5) . . ?
N2 C4 C3 116.7(4) . . ?
N2 C5 C6 108.3(4) . . ?
N7 C6 C5 110.4(4) . . ?
N8 C7 C8 110.9(6) . . ?
C9 C8 C7 116.4(10) . . ?
C8 C9 C10 115.4(11) . . ?
C12 C11 N3 109.7(5) . . ?
C11 C12 N9 106.7(5) . . ?
N3 C13 N9 111.3(4) . . ?
N3 C13 C14 120.8(4) . . ?
N9 C13 C14 127.9(5) . . ?
N4 C14 C13 116.5(5) . . ?
N4 C15 C16 108.3(4) . . ?
N7 C16 C15 110.4(4) . . ?
C18 C17 N9 111.8(6) . . ?
C19 C18 C17 115.9(7) . . ?
C18 C19 C20 113.4(6) . . ?
C22 C21 N5 110.0(5) . . ?
C21 C22 N10 107.9(5) . . ?
N5 C23 N10 111.1(4) . . ?
N5 C23 C24 119.9(4) . . ?
N10 C23 C24 128.9(5) . . ?
N6 C24 C23 116.5(5) . . ?
N6 C25 C26 109.1(4) . . ?
N7 C26 C25 111.2(4) . . ?
N10 C27 C28 109.6(5) . . ?
C29 C28 C27 110.3(6) . . ?
C28 C29 C30 109.8(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_mm552__230k_0m
_database_code_depnum_ccdc_archive 'CCDC 1879898'
loop_
_audit_author_name
_audit_author_address
'M. Carmen Mu?oz'
;Universitat Polit?cnica de Val?ncia
Spain
;

# end Validation Reply Form

#Added by publCIF (lu. 8. oct. 12:58:56 2018)


_audit_update_record             
;
2018-11-19 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_mo_mm552__230k_0m   
;
PROBLEM: Hirshfeld Test Diff for    C19      --C20      .        7.2 s.u.  
RESPONSE:The corresponding butyl chain is disordered. Nevertheless,
 the structural model is consistent enough to base pertinent conclusions on this
 structural data. 
;
_vrf_PLAT360_mo_mm552__230k_0m   
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C8       - C9       .       1.28 Ang.  
RESPONSE: The corresponding butyl chain is highly disordered. Nevertheless,
 the structural model is consistent enough to base pertinent conclusions on this
 structural data. 
;
# publcif _publ_body_element loop end
_audit_creation_date             2018-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'As0.73 F6 P0.27, As0.72 F6 P0.28, C30 H48 Fe N10'
_chemical_formula_sum            'C30 H48 As1.44 F12 Fe N10 P0.56'
_chemical_formula_weight         958.08
_chemical_melting_point          ?
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.411(3)
_cell_length_b                   10.309(3)
_cell_length_c                   22.379(5)
_cell_angle_alpha                91.520(11)
_cell_angle_beta                 100.995(12)
_cell_angle_gamma                98.955(16)
_cell_volume                     2101.8(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      27.445
_cell_measurement_theta_min      2.248
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1201 before and 0.0698 after correction. The Ratio of minimum to maximum transmission is 0.8286. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55575
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_temperature      229.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7254
_reflns_number_total             10380
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         10380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.039
_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)+(0.0647P)²+2.0829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1560
_refine_special_details          ?
_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. Shared sites
{As2, P2}
{As1, P1}
3. Uiso/Uaniso restraints and constraints
Uanis(As2) = Uanis(P2)
Uanis(As1) = Uanis(P1)
4. Others
 Sof(P2)=1-FVAR(1)
 Sof(As2)=FVAR(1)
 Sof(P1)=1-FVAR(2)
 Sof(As1)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C15(H15A,
 H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C11(H11), C12(H12), C14(H14), C21(H21), C22(H22)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
As2 As 0.30901(5) 0.16976(5) 0.86111(2) 0.05346(19) Uani 0.729(3) 1 d . . P A 3
P2 P 0.30901(5) 0.16976(5) 0.86111(2) 0.05346(19) Uani 0.271(3) 1 d . . P A 4
F9 F 0.1682(5) 0.2137(4) 0.81390(16) 0.1338(15) Uani 1 1 d . . . . .
F8 F 0.4035(5) 0.3191(3) 0.86283(19) 0.1351(15) Uani 1 1 d . . . . .
F7 F 0.3762(4) 0.1289(3) 0.79987(13) 0.0959(10) Uani 1 1 d . . . . .
F12 F 0.4482(4) 0.1179(4) 0.90626(14) 0.1129(12) Uani 1 1 d . . . . .
F11 F 0.2187(4) 0.0154(3) 0.85598(17) 0.1137(11) Uani 1 1 d . . . . .
F10 F 0.2417(4) 0.2102(4) 0.92144(14) 0.1070(11) Uani 1 1 d . . . . .
As1 As 0.39984(5) 0.15377(4) 0.58740(2) 0.05049(18) Uani 0.716(3) 1 d . . P B 5
P1 P 0.39984(5) 0.15377(4) 0.58740(2) 0.05049(18) Uani 0.284(3) 1 d . . P B 6
F4 F 0.3154(3) 0.1657(3) 0.64722(12) 0.0842(8) Uani 1 1 d . . . . .
F1 F 0.4819(3) 0.1434(3) 0.52766(12) 0.0815(8) Uani 1 1 d . . . . .
F6 F 0.5370(3) 0.0982(3) 0.63238(15) 0.0989(10) Uani 1 1 d . . . . .
F5 F 0.3084(3) 0.0004(3) 0.57234(13) 0.0841(8) Uani 1 1 d . . . . .
F2 F 0.4875(4) 0.3082(3) 0.60387(16) 0.1092(12) Uani 1 1 d . . . . .
F3 F 0.2589(4) 0.2091(3) 0.54277(14) 0.1008(10) Uani 1 1 d . . . . .
Fe1 Fe 0.62190(5) 0.67613(4) 0.72208(2) 0.04050(15) Uani 1 1 d . . . . .
N1 N 0.6771(3) 0.6976(3) 0.82330(13) 0.0493(7) Uani 1 1 d . . . . .
N2 N 0.4777(3) 0.8055(3) 0.74730(12) 0.0437(6) Uani 1 1 d . . . . .
N3 N 0.8086(3) 0.8290(3) 0.71285(13) 0.0473(7) Uani 1 1 d . . . . .
N4 N 0.5993(3) 0.6970(3) 0.62347(12) 0.0471(7) Uani 1 1 d . . . . .
N5 N 0.7690(3) 0.5318(3) 0.73283(13) 0.0485(7) Uani 1 1 d . . . . .
N6 N 0.4792(3) 0.4900(3) 0.72925(12) 0.0420(6) Uani 1 1 d . . . . .
N7 N 0.3172(3) 0.6436(3) 0.64815(13) 0.0459(6) Uani 1 1 d . . . . .
N8 N 0.6054(4) 0.7618(4) 0.90641(14) 0.0645(9) Uani 1 1 d . . . . .
N9 N 0.9219(3) 0.9451(3) 0.64881(15) 0.0550(8) Uani 1 1 d . . . . .
N10 N 0.8003(4) 0.3351(3) 0.76395(15) 0.0576(8) Uani 1 1 d . . . . .
C1 C 0.7572(5) 0.6515(5) 0.87325(19) 0.0692(11) Uani 1 1 d . . . . .
H1 H 0.831244 0.600344 0.872386 0.083 Uiso 1 1 calc R . . . .
C2 C 0.7139(6) 0.6907(5) 0.92432(19) 0.0762(13) Uani 1 1 d . . . . .
H2 H 0.752067 0.671971 0.964541 0.091 Uiso 1 1 calc R . . . .
C3 C 0.5853(4) 0.7640(4) 0.84486(15) 0.0489(8) Uani 1 1 d . . . . .
C4 C 0.4824(4) 0.8264(3) 0.80394(16) 0.0493(8) Uani 1 1 d . . . . .
H4 H 0.415(4) 0.879(4) 0.8182(18) 0.059 Uiso 1 1 d R . . . .
C5 C 0.3701(4) 0.8588(3) 0.70295(18) 0.0549(9) Uani 1 1 d . . . . .
H5A H 0.417114 0.901522 0.671496 0.066 Uiso 1 1 calc R . . . .
H5B H 0.327158 0.924176 0.723169 0.066 Uiso 1 1 calc R . . . .
C6 C 0.2515(4) 0.7450(4) 0.67437(19) 0.0569(9) Uani 1 1 d . . . . .
H6A H 0.198990 0.707906 0.705441 0.068 Uiso 1 1 calc R . . . .
H6B H 0.180672 0.776833 0.642457 0.068 Uiso 1 1 calc R . . . .
C7 C 0.5160(6) 0.8148(5) 0.9460(2) 0.0816(14) Uani 1 1 d . . . . .
H7A H 0.470384 0.885581 0.925902 0.098 Uiso 1 1 calc R . . . .
H7B H 0.579579 0.851904 0.984475 0.098 Uiso 1 1 calc R . . . .
C8 C 0.3980(9) 0.7080(10) 0.9590(4) 0.175(5) Uani 1 1 d . . . . .
H8A H 0.449627 0.643782 0.981921 0.210 Uiso 1 1 calc R . . . .
H8B H 0.348193 0.748907 0.987329 0.210 Uiso 1 1 calc R . . . .
C9 C 0.2967(11) 0.6413(10) 0.9188(5) 0.183(5) Uani 1 1 d . . . . .
H9A H 0.346211 0.590667 0.893814 0.219 Uiso 1 1 calc R . . . .
H9B H 0.253905 0.705208 0.892326 0.219 Uiso 1 1 calc R . . . .
C10 C 0.1704(9) 0.5474(7) 0.9321(4) 0.133(3) Uani 1 1 d . . . . .
H10A H 0.131610 0.585930 0.964306 0.199 Uiso 1 1 calc GR . . . .
H10B H 0.203254 0.466105 0.945006 0.199 Uiso 1 1 calc GR . . . .
H10C H 0.094350 0.529258 0.895633 0.199 Uiso 1 1 calc GR . . . .
C11 C 0.9308(4) 0.9068(4) 0.74532(18) 0.0521(8) Uani 1 1 d . . . . .
H11 H 0.961691 0.909929 0.787904 0.063 Uiso 1 1 calc R . . . .
C12 C 1.0013(4) 0.9794(4) 0.70651(19) 0.0565(9) Uani 1 1 d . . . . .
H12 H 1.087867 1.041294 0.717253 0.068 Uiso 1 1 calc R . . . .
C13 C 0.8062(4) 0.8532(4) 0.65484(16) 0.0493(8) Uani 1 1 d . . . . .
C14 C 0.6943(4) 0.7833(4) 0.60704(16) 0.0543(9) Uani 1 1 d . . . . .
H14 H 0.691425 0.800394 0.565807 0.065 Uiso 1 1 calc R . . . .
C15 C 0.4798(4) 0.6251(4) 0.57662(16) 0.0561(9) Uani 1 1 d . . . . .
H15A H 0.476386 0.530150 0.579935 0.067 Uiso 1 1 calc R . . . .
H15B H 0.496505 0.647219 0.535923 0.067 Uiso 1 1 calc R . . . .
C16 C 0.3366(4) 0.6634(4) 0.58592(17) 0.0569(9) Uani 1 1 d . . . . .
H16A H 0.335819 0.755998 0.577297 0.068 Uiso 1 1 calc R . . . .
H16B H 0.255013 0.610107 0.557475 0.068 Uiso 1 1 calc R . . . .
C17 C 0.9566(6) 0.9961(5) 0.5919(2) 0.0810(14) Uani 1 1 d . . . . .
H17A H 1.062431 1.027209 0.597898 0.097 Uiso 1 1 calc R . . . .
H17B H 0.931355 0.924358 0.560142 0.097 Uiso 1 1 calc R . . . .
C18 C 0.8789(6) 1.1031(6) 0.5712(3) 0.0876(16) Uani 1 1 d . . . . .
H18A H 0.905402 1.130833 0.532635 0.105 Uiso 1 1 calc R . . . .
H18B H 0.773264 1.069748 0.562833 0.105 Uiso 1 1 calc R . . . .
C19 C 0.9077(5) 1.2169(5) 0.6134(2) 0.0755(12) Uani 1 1 d . . . . .
H19A H 1.013529 1.237922 0.629370 0.091 Uiso 1 1 calc R . . . .
H19B H 0.859516 1.195086 0.647799 0.091 Uiso 1 1 calc R . . . .
C20 C 0.8522(6) 1.3442(7) 0.5838(3) 0.112(2) Uani 1 1 d . . . . .
H20A H 0.900885 1.367741 0.550166 0.167 Uiso 1 1 calc GR . . . .
H20B H 0.875166 1.416767 0.614347 0.167 Uiso 1 1 calc GR . . . .
H20C H 0.746963 1.325186 0.568863 0.167 Uiso 1 1 calc GR . . . .
C21 C 0.9156(4) 0.5246(5) 0.7440(2) 0.0634(10) Uani 1 1 d . . . . .
H21 H 0.990555 0.593086 0.739289 0.076 Uiso 1 1 calc R . . . .
C22 C 0.9361(5) 0.4051(5) 0.7625(2) 0.0710(12) Uani 1 1 d . . . . .
H22 H 1.026442 0.374871 0.772687 0.085 Uiso 1 1 calc R . . . .
C23 C 0.7017(4) 0.4153(3) 0.74541(15) 0.0454(7) Uani 1 1 d . . . . .
C24 C 0.5442(4) 0.3920(3) 0.74069(16) 0.0454(7) Uani 1 1 d . . . . .
H24 H 0.493(4) 0.306(4) 0.7467(17) 0.055 Uiso 1 1 d R . . . .
C25 C 0.3190(4) 0.4702(3) 0.72146(17) 0.0493(8) Uani 1 1 d . . . . .
H25A H 0.290509 0.524373 0.752405 0.059 Uiso 1 1 calc R . . . .
H25B H 0.281522 0.377772 0.726421 0.059 Uiso 1 1 calc R . . . .
C26 C 0.2544(4) 0.5084(4) 0.65821(17) 0.0506(8) Uani 1 1 d . . . . .
H26A H 0.274530 0.447915 0.627518 0.061 Uiso 1 1 calc R . . . .
H26B H 0.147766 0.501057 0.653599 0.061 Uiso 1 1 calc R . . . .
C27 C 0.7714(6) 0.2050(5) 0.7867(2) 0.0791(14) Uani 1 1 d . . . . .
H27A H 0.827624 0.146130 0.769534 0.095 Uiso 1 1 calc R . . . .
H27B H 0.666880 0.168699 0.774287 0.095 Uiso 1 1 calc R . . . .
C28 C 0.8172(6) 0.2155(5) 0.8587(3) 0.0862(15) Uani 1 1 d . . . . .
H28A H 0.918983 0.260195 0.870927 0.103 Uiso 1 1 calc R . . . .
H28B H 0.754411 0.267741 0.875784 0.103 Uiso 1 1 calc R . . . .
C29 C 0.8030(7) 0.0838(6) 0.8828(3) 0.1053(19) Uani 1 1 d . . . . .
H29A H 0.859691 0.029459 0.863193 0.126 Uiso 1 1 calc R . . . .
H29B H 0.699823 0.041857 0.873162 0.126 Uiso 1 1 calc R . . . .
C30 C 0.8579(9) 0.0921(9) 0.9515(3) 0.136(3) Uani 1 1 d . . . . .
H30A H 0.913424 0.021620 0.962562 0.203 Uiso 1 1 calc GR . . . .
H30B H 0.774838 0.083701 0.971798 0.203 Uiso 1 1 calc GR . . . .
H30C H 0.920306 0.176203 0.963927 0.203 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
As2 F9 1.660(3) . ?
As2 F8 1.649(3) . ?
As2 F7 1.685(3) . ?
As2 F12 1.662(3) . ?
As2 F11 1.673(3) . ?
As2 F10 1.667(3) . ?
P2 F9 1.660(3) . ?
P2 F8 1.649(3) . ?
P2 F7 1.685(3) . ?
P2 F12 1.662(3) . ?
P2 F11 1.673(3) . ?
P2 F10 1.667(3) . ?
As1 F4 1.693(3) . ?
As1 F1 1.675(3) . ?
As1 F6 1.665(3) . ?
As1 F5 1.671(3) . ?
As1 F2 1.672(3) . ?
As1 F3 1.686(3) . ?
P1 F4 1.693(3) . ?
P1 F1 1.675(3) . ?
P1 F6 1.665(3) . ?
P1 F5 1.671(3) . ?
P1 F2 1.672(3) . ?
P1 F3 1.686(3) . ?
Fe1 N1 2.222(3) . ?
Fe1 N2 2.181(3) . ?
Fe1 N3 2.215(3) . ?
Fe1 N4 2.196(3) . ?
Fe1 N5 2.173(3) . ?
Fe1 N6 2.192(3) . ?
N1 C1 1.364(5) . ?
N1 C3 1.332(4) . ?
N2 C4 1.271(4) . ?
N2 C5 1.460(4) . ?
N3 C11 1.363(4) . ?
N3 C13 1.325(4) . ?
N4 C14 1.273(4) . ?
N4 C15 1.471(4) . ?
N5 C21 1.368(5) . ?
N5 C23 1.331(4) . ?
N6 C24 1.268(4) . ?
N6 C25 1.466(4) . ?
N7 C6 1.458(5) . ?
N7 C16 1.454(5) . ?
N7 C26 1.468(4) . ?
N8 C2 1.354(6) . ?
N8 C3 1.355(4) . ?
N8 C7 1.480(5) . ?
N9 C12 1.370(5) . ?
N9 C13 1.357(4) . ?
N9 C17 1.465(5) . ?
N10 C22 1.373(6) . ?
N10 C23 1.351(4) . ?
N10 C27 1.451(5) . ?
C1 C2 1.356(6) . ?
C3 C4 1.441(5) . ?
C5 C6 1.520(5) . ?
C7 C8 1.513(10) . ?
C8 C9 1.276(11) . ?
C9 C10 1.493(11) . ?
C11 C12 1.362(6) . ?
C13 C14 1.437(5) . ?
C15 C16 1.511(6) . ?
C17 C18 1.455(8) . ?
C18 C19 1.444(7) . ?
C19 C20 1.600(8) . ?
C21 C22 1.342(6) . ?
C23 C24 1.448(5) . ?
C25 C26 1.518(5) . ?
C27 C28 1.583(7) . ?
C28 C29 1.470(8) . ?
C29 C30 1.522(9) . ?

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
F9 As2 F7 88.48(19) . . ?
F9 As2 F12 176.89(19) . . ?
F9 As2 F11 89.7(2) . . ?
F9 As2 F10 91.21(18) . . ?
F8 As2 F9 90.7(2) . . ?
F8 As2 F7 88.95(17) . . ?
F8 As2 F12 91.7(2) . . ?
F8 As2 F11 176.39(19) . . ?
F8 As2 F10 91.15(19) . . ?
F12 As2 F7 89.61(17) . . ?
F12 As2 F11 87.8(2) . . ?
F12 As2 F10 90.70(16) . . ?
F11 As2 F7 87.48(17) . . ?
F10 As2 F7 179.68(17) . . ?
F10 As2 F11 92.4(2) . . ?
F9 P2 F7 88.48(19) . . ?
F9 P2 F12 176.89(19) . . ?
F9 P2 F11 89.7(2) . . ?
F9 P2 F10 91.21(18) . . ?
F8 P2 F9 90.7(2) . . ?
F8 P2 F7 88.95(17) . . ?
F8 P2 F12 91.7(2) . . ?
F8 P2 F11 176.39(19) . . ?
F8 P2 F10 91.15(19) . . ?
F12 P2 F7 89.61(17) . . ?
F12 P2 F11 87.8(2) . . ?
F12 P2 F10 90.70(16) . . ?
F11 P2 F7 87.48(17) . . ?
F10 P2 F7 179.68(17) . . ?
F10 P2 F11 92.4(2) . . ?
F1 As1 F4 179.18(15) . . ?
F1 As1 F3 90.27(14) . . ?
F6 As1 F4 90.07(16) . . ?
F6 As1 F1 90.71(16) . . ?
F6 As1 F5 90.37(16) . . ?
F6 As1 F2 90.17(19) . . ?
F6 As1 F3 178.93(15) . . ?
F5 As1 F4 88.28(14) . . ?
F5 As1 F1 91.97(15) . . ?
F5 As1 F2 178.15(15) . . ?
F5 As1 F3 89.19(17) . . ?
F2 As1 F4 89.95(14) . . ?
F2 As1 F1 89.79(15) . . ?
F2 As1 F3 90.2(2) . . ?
F3 As1 F4 88.95(15) . . ?
F1 P1 F4 179.18(15) . . ?
F1 P1 F3 90.27(14) . . ?
F6 P1 F4 90.07(16) . . ?
F6 P1 F1 90.71(16) . . ?
F6 P1 F5 90.37(16) . . ?
F6 P1 F2 90.17(19) . . ?
F6 P1 F3 178.93(15) . . ?
F5 P1 F4 88.28(14) . . ?
F5 P1 F1 91.97(15) . . ?
F5 P1 F2 178.15(15) . . ?
F5 P1 F3 89.19(17) . . ?
F2 P1 F4 89.95(14) . . ?
F2 P1 F1 89.79(15) . . ?
F2 P1 F3 90.2(2) . . ?
F3 P1 F4 88.95(15) . . ?
N2 Fe1 N1 74.99(10) . . ?
N2 Fe1 N3 98.22(11) . . ?
N2 Fe1 N4 102.73(11) . . ?
N2 Fe1 N6 96.78(11) . . ?
N3 Fe1 N1 92.64(11) . . ?
N4 Fe1 N1 167.34(11) . . ?
N4 Fe1 N3 75.24(10) . . ?
N5 Fe1 N1 84.38(11) . . ?
N5 Fe1 N2 158.30(11) . . ?
N5 Fe1 N3 89.26(11) . . ?
N5 Fe1 N4 98.87(11) . . ?
N5 Fe1 N6 75.72(11) . . ?
N6 Fe1 N1 88.57(11) . . ?
N6 Fe1 N3 164.74(11) . . ?
N6 Fe1 N4 104.08(10) . . ?
C1 N1 Fe1 142.8(3) . . ?
C3 N1 Fe1 110.8(2) . . ?
C3 N1 C1 105.4(3) . . ?
C4 N2 Fe1 116.9(2) . . ?
C4 N2 C5 119.5(3) . . ?
C5 N2 Fe1 123.4(2) . . ?
C11 N3 Fe1 143.0(3) . . ?
C13 N3 Fe1 110.9(2) . . ?
C13 N3 C11 106.1(3) . . ?
C14 N4 Fe1 116.1(2) . . ?
C14 N4 C15 118.8(3) . . ?
C15 N4 Fe1 125.0(2) . . ?
C21 N5 Fe1 140.6(3) . . ?
C23 N5 Fe1 111.6(2) . . ?
C23 N5 C21 105.9(3) . . ?
C24 N6 Fe1 115.5(2) . . ?
C24 N6 C25 118.5(3) . . ?
C25 N6 Fe1 126.0(2) . . ?
C6 N7 C26 114.5(3) . . ?
C16 N7 C6 114.4(3) . . ?
C16 N7 C26 113.9(3) . . ?
C2 N8 C3 106.8(3) . . ?
C2 N8 C7 126.2(4) . . ?
C3 N8 C7 126.7(4) . . ?
C12 N9 C17 126.7(3) . . ?
C13 N9 C12 106.4(3) . . ?
C13 N9 C17 126.9(3) . . ?
C22 N10 C27 125.9(4) . . ?
C23 N10 C22 106.7(3) . . ?
C23 N10 C27 127.1(4) . . ?
C2 C1 N1 109.8(4) . . ?
N8 C2 C1 107.0(4) . . ?
N1 C3 N8 111.0(3) . . ?
N1 C3 C4 120.4(3) . . ?
N8 C3 C4 128.6(3) . . ?
N2 C4 C3 116.3(3) . . ?
N2 C5 C6 107.7(3) . . ?
N7 C6 C5 110.0(3) . . ?
N8 C7 C8 110.8(4) . . ?
C9 C8 C7 125.2(9) . . ?
C8 C9 C10 125.0(10) . . ?
C12 C11 N3 109.5(3) . . ?
C11 C12 N9 106.9(3) . . ?
N3 C13 N9 111.2(3) . . ?
N3 C13 C14 121.2(3) . . ?
N9 C13 C14 127.5(3) . . ?
N4 C14 C13 116.5(3) . . ?
N4 C15 C16 108.6(3) . . ?
N7 C16 C15 110.7(3) . . ?
C18 C17 N9 112.9(4) . . ?
C19 C18 C17 115.0(5) . . ?
C18 C19 C20 113.7(5) . . ?
C22 C21 N5 109.7(4) . . ?
C21 C22 N10 107.1(4) . . ?
N5 C23 N10 110.6(3) . . ?
N5 C23 C24 120.0(3) . . ?
N10 C23 C24 129.4(3) . . ?
N6 C24 C23 116.4(3) . . ?
N6 C25 C26 109.0(3) . . ?
N7 C26 C25 110.8(3) . . ?
N10 C27 C28 109.0(4) . . ?
C29 C28 C27 110.4(5) . . ?
C28 C29 C30 110.8(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mm421
_database_code_depnum_ccdc_archive 'CCDC 1879899'
loop_
_audit_author_name
_audit_author_address
'M. Carmen Mu?oz'
;Universitat Polit?cnica de Val?ncia
Spain
;
# end Validation Reply Form

#Added by publCIF (mi. 13. jun. 14:33:31 2018)

_audit_update_record             
;
2018-11-19 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_mm421               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.684 Why?  
RESPONSE: Since the crystal loses crystallinity rapidly at this temperature
 we cut the measurement before the finishing of all intended runs. The images
 started to be of obvious bad quality after the c.a. 50% of data were collected
 and therefore at this point the measurement was stopped. However, the
 collected and used data was of sufficient quality to obtain a reliable model
 of the structure.    
;
_vrf_PLAT360_mm421               
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C8       - C9       .       1.26 Ang.   
RESPONSE: The butyl chain is highly disordered and some model constraints
 have been applied. Nevertheless, the structural model is consistent enough to
 base pertinent conclusions on this structural data.   

;
# publcif _publ_body_element loop end
_audit_creation_date             2018-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(As0.71 F6 P0.29), C30 H48 Fe N10'
_chemical_formula_sum            'C30 H48 As1.42 F12 Fe N10 P0.58'
_chemical_formula_weight         956.98
_chemical_melting_point          ?
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2858(5)
_cell_length_b                   10.4090(6)
_cell_length_c                   22.2722(15)
_cell_angle_alpha                83.796(5)
_cell_angle_beta                 78.275(5)
_cell_angle_gamma                81.416(5)
_cell_volume                     2077.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2511
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.7290
_cell_measurement_theta_min      3.6720
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95021
_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_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             975
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.684
_diffrn_reflns_Laue_measured_fraction_max 0.564
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9152
_diffrn_reflns_point_group_measured_fraction_full 0.684
_diffrn_reflns_point_group_measured_fraction_max 0.564
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.048
_diffrn_reflns_theta_min         3.309
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.684
_diffrn_measured_fraction_theta_max 0.564
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  24.00   1.00   20.00    --  -15.04  57.00 120.00   51
  2  ω    -20.00  26.00   1.00   20.00    --  -15.04 -99.00  90.00   46
  3  ω    -90.00 -53.00   1.00   20.00    --  -15.04-178.00 -60.00   37
  4  ω    -34.00  52.00   1.00   20.00    --  -15.04  57.00 -30.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0450466000
_diffrn_orient_matrix_UB_12      0.0332823000
_diffrn_orient_matrix_UB_13      -0.0204770000
_diffrn_orient_matrix_UB_21      0.0192516000
_diffrn_orient_matrix_UB_22      -0.0530102000
_diffrn_orient_matrix_UB_23      -0.0188653000
_diffrn_orient_matrix_UB_31      -0.0615803000
_diffrn_orient_matrix_UB_32      -0.0293650000
_diffrn_orient_matrix_UB_33      0.0170167000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4016
_reflns_number_total             5685
_reflns_odcompleteness_completeness 68.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         5685
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.047
_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)+(0.0290P)²+2.4006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          ?
_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. Shared sites
{As1, P1}
{As2, P2}
3. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.2
Uanis(As1) = Uanis(P1)
Uanis(As2) = Uanis(P2)
4. Others
 Fixed Sof: As1(0.71) P1(0.29) As2(0.71) P2(0.29)
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C15(H15A,
 H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C11(H11), C12(H12), C14(H14), C21(H21), C22(H22),
 C24(H24)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.31770(6) 0.84299(5) 0.58802(4) 0.0309(2) Uani 0.71 1 d . . P A 3
P1 P 0.31770(6) 0.84299(5) 0.58802(4) 0.0309(2) Uani 0.29 1 d . . P A 4
F1 F 0.4560(3) 0.8544(3) 0.52708(18) 0.0480(11) Uani 1 1 d . . . . .
F2 F 0.3844(4) 0.6871(3) 0.6042(2) 0.0641(13) Uani 1 1 d . . . . .
F3 F 0.2130(3) 0.7929(3) 0.54300(19) 0.0570(12) Uani 1 1 d . . . . .
F4 F 0.1764(3) 0.8306(3) 0.64917(18) 0.0503(11) Uani 1 1 d . . . . .
F5 F 0.2454(3) 0.9980(3) 0.57228(18) 0.0484(11) Uani 1 1 d . . . . .
F6 F 0.4192(3) 0.8924(3) 0.63332(19) 0.0570(12) Uani 1 1 d . . . . .
As2 As -0.03008(7) 0.81575(6) 0.85946(4) 0.0358(2) Uani 0.71 1 d . . P B 5
P2 P -0.03008(7) 0.81575(6) 0.85946(4) 0.0358(2) Uani 0.29 1 d . . P B 6
F7 F 0.1014(4) 0.8579(3) 0.79957(19) 0.0656(14) Uani 1 1 d . . . . .
F8 F 0.0516(5) 0.6626(3) 0.8596(2) 0.0902(17) Uani 1 1 d . . . . .
F9 F -0.1309(5) 0.7840(4) 0.8097(2) 0.0830(15) Uani 1 1 d . . . . .
F10 F -0.1623(4) 0.7751(4) 0.9187(2) 0.0736(15) Uani 1 1 d . . . . .
F11 F -0.1095(4) 0.9713(3) 0.8572(2) 0.0764(15) Uani 1 1 d . . . . .
F12 F 0.0705(4) 0.8520(4) 0.9079(2) 0.0746(14) Uani 1 1 d . . . . .
Fe1 Fe 0.41318(7) 0.31499(6) 0.72150(4) 0.0272(2) Uani 1 1 d . . . . .
N1 N 0.3669(4) 0.2910(4) 0.8229(2) 0.0334(14) Uani 1 1 d . . . . .
N2 N 0.2448(4) 0.1854(4) 0.7445(3) 0.0288(13) Uani 1 1 d . . . . .
N3 N 0.6086(4) 0.1645(4) 0.7127(3) 0.0316(14) Uani 1 1 d . . . . .
N4 N 0.4857(4) 0.3022(4) 0.6220(2) 0.0308(14) Uani 1 1 d . . . . .
N5 N 0.5510(4) 0.4558(4) 0.7334(2) 0.0338(14) Uani 1 1 d . . . . .
N6 N 0.2630(4) 0.4984(3) 0.7280(2) 0.0287(13) Uani 1 1 d . . . . .
N7 N 0.1763(4) 0.3521(3) 0.6445(2) 0.0291(13) Uani 1 1 d . . . . .
N8 N 0.2110(5) 0.2220(4) 0.9047(3) 0.0410(15) Uani 1 1 d . . . . .
N9 N 0.7858(4) 0.0537(4) 0.6484(3) 0.0312(14) Uani 1 1 d . . . . .
N10 N 0.5544(4) 0.6513(4) 0.7635(2) 0.0366(15) Uani 1 1 d . . . . .
C1 C 0.3953(6) 0.3340(5) 0.8751(3) 0.0442(19) Uani 1 1 d . . . . .
H1 H 0.469332 0.384736 0.875585 0.053 Uiso 1 1 calc R . . . .
C2 C 0.3019(7) 0.2927(6) 0.9250(3) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.299253 0.308829 0.965456 0.060 Uiso 1 1 calc R . . . .
C3 C 0.2537(6) 0.2221(5) 0.8438(3) 0.0356(18) Uani 1 1 d . . . . .
C4 C 0.1920(5) 0.1624(5) 0.8006(3) 0.0334(17) Uani 1 1 d . . . . .
H4 H 0.117116 0.109781 0.813646 0.040 Uiso 1 1 calc R . . . .
C5 C 0.1806(6) 0.1340(5) 0.6986(3) 0.0375(17) Uani 1 1 d . . . . .
H5A H 0.119671 0.067413 0.718028 0.045 Uiso 1 1 calc R . . . .
H5B H 0.258720 0.095633 0.667300 0.045 Uiso 1 1 calc R . . . .
C6 C 0.0870(5) 0.2469(5) 0.6700(3) 0.0372(17) Uani 1 1 d . . . . .
H6A H 0.047685 0.216996 0.637627 0.045 Uiso 1 1 calc R . . . .
H6B H 0.004081 0.279563 0.700979 0.045 Uiso 1 1 calc R . . . .
C7 C 0.0838(7) 0.1629(6) 0.9444(4) 0.058(2) Uani 1 1 d . . . . .
H7A H 0.091380 0.160779 0.987351 0.069 Uiso 1 1 calc R . . . .
H7B H 0.086046 0.074177 0.934419 0.069 Uiso 1 1 calc R . . . .
C8 C -0.0643(9) 0.2456(8) 0.9337(5) 0.100(3) Uani 1 1 d . U . . .
H8A H -0.069994 0.242120 0.890866 0.120 Uiso 1 1 calc R . . . .
H8B H -0.144796 0.202328 0.958179 0.120 Uiso 1 1 calc R . . . .
C9 C -0.0898(9) 0.3640(9) 0.9450(6) 0.109(3) Uani 1 1 d . U . . .
H9A H -0.011075 0.408108 0.919642 0.130 Uiso 1 1 calc R . . . .
H9B H -0.081983 0.367998 0.987503 0.130 Uiso 1 1 calc R . . . .
C10 C -0.2435(8) 0.4456(7) 0.9352(5) 0.104(4) Uani 1 1 d . . . . .
H10A H -0.257634 0.438172 0.894251 0.156 Uiso 1 1 calc GR . . . .
H10B H -0.242606 0.535517 0.940962 0.156 Uiso 1 1 calc GR . . . .
H10C H -0.322999 0.412315 0.964452 0.156 Uiso 1 1 calc GR . . . .
C11 C 0.6997(5) 0.0843(5) 0.7456(3) 0.0338(17) Uani 1 1 d . . . . .
H11 H 0.689583 0.077259 0.788144 0.041 Uiso 1 1 calc R . . . .
C12 C 0.8085(5) 0.0159(5) 0.7058(4) 0.0369(19) Uani 1 1 d . . . . .
H12 H 0.884395 -0.045690 0.716577 0.044 Uiso 1 1 calc R . . . .
C13 C 0.6629(5) 0.1443(4) 0.6537(3) 0.0311(18) Uani 1 1 d . . . . .
C14 C 0.5981(5) 0.2173(4) 0.6059(3) 0.0330(17) Uani 1 1 d . . . . .
H14 H 0.635621 0.203914 0.564734 0.040 Uiso 1 1 calc R . . . .
C15 C 0.4122(5) 0.3769(5) 0.5742(3) 0.0383(17) Uani 1 1 d . . . . .
H15A H 0.469020 0.358757 0.533709 0.046 Uiso 1 1 calc R . . . .
H15B H 0.404893 0.469600 0.578362 0.046 Uiso 1 1 calc R . . . .
C16 C 0.2587(6) 0.3368(5) 0.5821(3) 0.0428(18) Uani 1 1 d . . . . .
H16A H 0.205005 0.389862 0.553110 0.051 Uiso 1 1 calc R . . . .
H16B H 0.267416 0.246487 0.573099 0.051 Uiso 1 1 calc R . . . .
C17 C 0.8734(5) 0.0035(5) 0.5907(3) 0.045(2) Uani 1 1 d . . . . .
H17A H 0.974041 -0.026624 0.596478 0.054 Uiso 1 1 calc R . . . .
H17B H 0.877553 0.074319 0.558582 0.054 Uiso 1 1 calc R . . . .
C18 C 0.8117(6) -0.1064(5) 0.5699(3) 0.0432(18) Uani 1 1 d . . . . .
H18A H 0.874384 -0.133720 0.531817 0.052 Uiso 1 1 calc R . . . .
H18B H 0.713626 -0.074679 0.561412 0.052 Uiso 1 1 calc R . . . .
C19 C 0.8010(6) -0.2239(5) 0.6167(3) 0.0423(18) Uani 1 1 d . . . . .
H19A H 0.723452 -0.202236 0.651807 0.051 Uiso 1 1 calc R . . . .
H19B H 0.894047 -0.246661 0.631156 0.051 Uiso 1 1 calc R . . . .
C20 C 0.7662(7) -0.3419(6) 0.5878(3) 0.052(2) Uani 1 1 d . . . . .
H20A H 0.845543 -0.366174 0.554415 0.078 Uiso 1 1 calc GR . . . .
H20B H 0.675303 -0.318648 0.572639 0.078 Uiso 1 1 calc GR . . . .
H20C H 0.756114 -0.414079 0.618389 0.078 Uiso 1 1 calc GR . . . .
C21 C 0.6885(5) 0.4617(5) 0.7457(3) 0.0427(19) Uani 1 1 d . . . . .
H21 H 0.767100 0.394458 0.742384 0.051 Uiso 1 1 calc R . . . .
C22 C 0.6913(6) 0.5825(6) 0.7636(3) 0.049(2) Uani 1 1 d . . . . .
H22 H 0.771851 0.612362 0.773992 0.059 Uiso 1 1 calc R . . . .
C23 C 0.4725(5) 0.5714(4) 0.7451(3) 0.0300(16) Uani 1 1 d . . . . .
C24 C 0.3164(5) 0.5967(4) 0.7395(3) 0.0278(15) Uani 1 1 d . . . . .
H24 H 0.260503 0.678188 0.744091 0.033 Uiso 1 1 calc R . . . .
C25 C 0.1085(5) 0.5167(5) 0.7194(3) 0.0333(17) Uani 1 1 d . . . . .
H25A H 0.065424 0.606505 0.724745 0.040 Uiso 1 1 calc R . . . .
H25B H 0.051147 0.461048 0.749866 0.040 Uiso 1 1 calc R . . . .
C26 C 0.1030(5) 0.4834(4) 0.6556(3) 0.0320(16) Uani 1 1 d . . . . .
H26A H 0.000352 0.490000 0.651036 0.038 Uiso 1 1 calc R . . . .
H26B H 0.151122 0.545369 0.625306 0.038 Uiso 1 1 calc R . . . .
C27 C 0.5046(7) 0.7823(5) 0.7845(3) 0.050(2) Uani 1 1 d . . . . .
H27A H 0.413409 0.818535 0.770633 0.060 Uiso 1 1 calc R . . . .
H27B H 0.579224 0.839159 0.767476 0.060 Uiso 1 1 calc R . . . .
C28 C 0.4781(6) 0.7728(5) 0.8566(4) 0.053(2) Uani 1 1 d . . . . .
H28A H 0.399251 0.719953 0.873043 0.064 Uiso 1 1 calc R . . . .
H28B H 0.567535 0.729579 0.869969 0.064 Uiso 1 1 calc R . . . .
C29 C 0.4380(7) 0.9019(6) 0.8816(4) 0.062(2) Uani 1 1 d . . . . .
H29A H 0.345558 0.943148 0.870134 0.075 Uiso 1 1 calc R . . . .
H29B H 0.514216 0.956427 0.863398 0.075 Uiso 1 1 calc R . . . .
C30 C 0.4208(9) 0.8929(8) 0.9505(4) 0.080(3) Uani 1 1 d . . . . .
H30A H 0.511552 0.851038 0.962135 0.120 Uiso 1 1 calc GR . . . .
H30B H 0.341690 0.843090 0.968836 0.120 Uiso 1 1 calc GR . . . .
H30C H 0.398234 0.978971 0.964572 0.120 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 F1 1.676(3) . ?
As1 F2 1.676(3) . ?
As1 F3 1.698(3) . ?
As1 F4 1.697(3) . ?
As1 F5 1.682(3) . ?
As1 F6 1.678(3) . ?
P1 F1 1.676(3) . ?
P1 F2 1.676(3) . ?
P1 F3 1.698(3) . ?
P1 F4 1.697(3) . ?
P1 F5 1.682(3) . ?
P1 F6 1.678(3) . ?
As2 F7 1.683(3) . ?
As2 F8 1.660(4) . ?
As2 F9 1.675(4) . ?
As2 F10 1.674(4) . ?
As2 F11 1.676(3) . ?
As2 F12 1.667(4) . ?
P2 F7 1.683(3) . ?
P2 F8 1.660(4) . ?
P2 F9 1.675(4) . ?
P2 F10 1.674(4) . ?
P2 F11 1.676(3) . ?
P2 F12 1.667(4) . ?
Fe1 N1 2.206(5) . ?
Fe1 N2 2.164(4) . ?
Fe1 N3 2.204(4) . ?
Fe1 N4 2.194(5) . ?
Fe1 N5 2.154(3) . ?
Fe1 N6 2.190(4) . ?
N1 C1 1.375(8) . ?
N1 C3 1.338(6) . ?
N2 C4 1.257(7) . ?
N2 C5 1.464(7) . ?
N3 C11 1.363(8) . ?
N3 C13 1.337(8) . ?
N4 C14 1.281(6) . ?
N4 C15 1.470(8) . ?
N5 C21 1.371(6) . ?
N5 C23 1.332(6) . ?
N6 C24 1.272(5) . ?
N6 C25 1.468(6) . ?
N7 C6 1.467(6) . ?
N7 C16 1.457(7) . ?
N7 C26 1.456(5) . ?
N8 C2 1.366(7) . ?
N8 C3 1.334(8) . ?
N8 C7 1.493(7) . ?
N9 C12 1.347(8) . ?
N9 C13 1.362(6) . ?
N9 C17 1.475(7) . ?
N10 C22 1.363(7) . ?
N10 C23 1.352(6) . ?
N10 C27 1.468(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.337(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.450(8) . ?
C4 H4 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.516(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.558(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.262(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.591(13) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.367(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.421(9) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.516(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.507(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.520(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.551(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.364(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.462(7) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.511(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.568(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.477(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.505(11) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
F1 As1 F2 90.44(16) . . ?
F1 As1 F3 89.93(16) . . ?
F1 As1 F4 179.25(17) . . ?
F1 As1 F5 90.89(16) . . ?
F1 As1 F6 90.84(17) . . ?
F2 As1 F3 89.43(19) . . ?
F2 As1 F4 89.49(17) . . ?
F2 As1 F5 178.21(15) . . ?
F2 As1 F6 90.6(2) . . ?
F4 As1 F3 89.32(16) . . ?
F5 As1 F3 89.37(18) . . ?
F5 As1 F4 89.17(16) . . ?
F6 As1 F3 179.23(16) . . ?
F6 As1 F4 89.91(18) . . ?
F6 As1 F5 90.58(17) . . ?
F1 P1 F2 90.44(16) . . ?
F1 P1 F3 89.93(16) . . ?
F1 P1 F4 179.25(17) . . ?
F1 P1 F5 90.89(16) . . ?
F1 P1 F6 90.84(17) . . ?
F2 P1 F3 89.43(19) . . ?
F2 P1 F4 89.49(17) . . ?
F2 P1 F5 178.21(15) . . ?
F2 P1 F6 90.6(2) . . ?
F4 P1 F3 89.32(16) . . ?
F5 P1 F3 89.37(18) . . ?
F5 P1 F4 89.17(16) . . ?
F6 P1 F3 179.23(16) . . ?
F6 P1 F4 89.91(18) . . ?
F6 P1 F5 90.58(17) . . ?
F8 As2 F7 89.86(18) . . ?
F8 As2 F9 89.6(2) . . ?
F8 As2 F10 90.7(2) . . ?
F8 As2 F11 178.2(2) . . ?
F8 As2 F12 91.8(2) . . ?
F9 As2 F7 89.1(2) . . ?
F9 As2 F11 89.9(2) . . ?
F10 As2 F7 179.3(2) . . ?
F10 As2 F9 90.5(2) . . ?
F10 As2 F11 91.0(2) . . ?
F11 As2 F7 88.44(19) . . ?
F12 As2 F7 89.8(2) . . ?
F12 As2 F9 178.2(2) . . ?
F12 As2 F10 90.5(2) . . ?
F12 As2 F11 88.6(2) . . ?
F8 P2 F7 89.86(18) . . ?
F8 P2 F9 89.6(2) . . ?
F8 P2 F10 90.7(2) . . ?
F8 P2 F11 178.2(2) . . ?
F8 P2 F12 91.8(2) . . ?
F9 P2 F7 89.1(2) . . ?
F9 P2 F11 89.9(2) . . ?
F10 P2 F7 179.3(2) . . ?
F10 P2 F9 90.5(2) . . ?
F10 P2 F11 91.0(2) . . ?
F11 P2 F7 88.44(19) . . ?
F12 P2 F7 89.8(2) . . ?
F12 P2 F9 178.2(2) . . ?
F12 P2 F10 90.5(2) . . ?
F12 P2 F11 88.6(2) . . ?
N2 Fe1 N1 75.39(18) . . ?
N2 Fe1 N3 97.60(14) . . ?
N2 Fe1 N4 102.44(17) . . ?
N2 Fe1 N6 97.19(14) . . ?
N3 Fe1 N1 93.83(19) . . ?
N4 Fe1 N1 168.93(16) . . ?
N4 Fe1 N3 75.58(19) . . ?
N5 Fe1 N1 84.49(17) . . ?
N5 Fe1 N2 159.02(19) . . ?
N5 Fe1 N3 89.49(14) . . ?
N5 Fe1 N4 98.44(16) . . ?
N5 Fe1 N6 75.85(14) . . ?
N6 Fe1 N1 87.77(17) . . ?
N6 Fe1 N3 165.05(13) . . ?
N6 Fe1 N4 103.30(18) . . ?
C1 N1 Fe1 144.1(4) . . ?
C3 N1 Fe1 111.0(4) . . ?
C3 N1 C1 104.1(5) . . ?
C4 N2 Fe1 117.1(4) . . ?
C4 N2 C5 118.9(4) . . ?
C5 N2 Fe1 123.7(4) . . ?
C11 N3 Fe1 143.2(5) . . ?
C13 N3 Fe1 110.8(4) . . ?
C13 N3 C11 105.9(5) . . ?
C14 N4 Fe1 115.3(5) . . ?
C14 N4 C15 119.0(5) . . ?
C15 N4 Fe1 125.6(3) . . ?
C21 N5 Fe1 140.3(4) . . ?
C23 N5 Fe1 112.0(3) . . ?
C23 N5 C21 105.9(4) . . ?
C24 N6 Fe1 116.4(3) . . ?
C24 N6 C25 118.2(4) . . ?
C25 N6 Fe1 125.4(3) . . ?
C16 N7 C6 114.3(4) . . ?
C26 N7 C6 115.3(4) . . ?
C26 N7 C16 114.8(5) . . ?
C2 N8 C7 125.1(6) . . ?
C3 N8 C2 107.1(5) . . ?
C3 N8 C7 127.7(5) . . ?
C12 N9 C13 106.8(5) . . ?
C12 N9 C17 126.9(5) . . ?
C13 N9 C17 126.3(6) . . ?
C22 N10 C27 125.8(5) . . ?
C23 N10 C22 106.5(4) . . ?
C23 N10 C27 127.5(4) . . ?
N1 C1 H1 124.7 . . ?
C2 C1 N1 110.7(5) . . ?
C2 C1 H1 124.7 . . ?
N8 C2 H2 126.8 . . ?
C1 C2 N8 106.5(6) . . ?
C1 C2 H2 126.8 . . ?
N1 C3 C4 119.4(6) . . ?
N8 C3 N1 111.7(5) . . ?
N8 C3 C4 128.9(5) . . ?
N2 C4 C3 116.6(5) . . ?
N2 C4 H4 121.7 . . ?
C3 C4 H4 121.7 . . ?
N2 C5 H5A 110.2 . . ?
N2 C5 H5B 110.2 . . ?
N2 C5 C6 107.6(4) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
N7 C6 C5 110.5(4) . . ?
N7 C6 H6A 109.6 . . ?
N7 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N8 C7 H7A 109.8 . . ?
N8 C7 H7B 109.8 . . ?
N8 C7 C8 109.2(6) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C7 C8 H8A 107.4 . . ?
C7 C8 H8B 107.4 . . ?
H8A C8 H8B 106.9 . . ?
C9 C8 C7 119.7(9) . . ?
C9 C8 H8A 107.4 . . ?
C9 C8 H8B 107.4 . . ?
C8 C9 H9A 107.6 . . ?
C8 C9 H9B 107.6 . . ?
C8 C9 C10 118.8(9) . . ?
H9A C9 H9B 107.0 . . ?
C10 C9 H9A 107.6 . . ?
C10 C9 H9B 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11 125.5 . . ?
N3 C11 C12 109.1(6) . . ?
C12 C11 H11 125.5 . . ?
N9 C12 C11 107.6(5) . . ?
N9 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
N3 C13 N9 110.6(6) . . ?
N3 C13 C14 121.1(5) . . ?
N9 C13 C14 128.2(6) . . ?
N4 C14 C13 117.2(6) . . ?
N4 C14 H14 121.4 . . ?
C13 C14 H14 121.4 . . ?
N4 C15 H15A 110.1 . . ?
N4 C15 H15B 110.1 . . ?
N4 C15 C16 107.9(5) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
N7 C16 C15 111.0(5) . . ?
N7 C16 H16A 109.4 . . ?
N7 C16 H16B 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N9 C17 H17A 108.8 . . ?
N9 C17 H17B 108.8 . . ?
N9 C17 C18 113.6(4) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C17 C18 C19 113.5(6) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 C20 110.6(6) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 H21 125.6 . . ?
C22 C21 N5 108.8(5) . . ?
C22 C21 H21 125.6 . . ?
N10 C22 C21 107.5(5) . . ?
N10 C22 H22 126.3 . . ?
C21 C22 H22 126.3 . . ?
N5 C23 N10 111.3(4) . . ?
N5 C23 C24 120.4(4) . . ?
N10 C23 C24 128.3(4) . . ?
N6 C24 C23 114.7(4) . . ?
N6 C24 H24 122.6 . . ?
C23 C24 H24 122.6 . . ?
N6 C25 H25A 109.7 . . ?
N6 C25 H25B 109.7 . . ?
N6 C25 C26 109.7(4) . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
N7 C26 C25 111.1(5) . . ?
N7 C26 H26A 109.4 . . ?
N7 C26 H26B 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
N10 C27 H27A 109.9 . . ?
N10 C27 H27B 109.9 . . ?
N10 C27 C28 108.9(5) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 C27 112.5(6) . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C28 C29 C30 112.3(7) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.165
_oxdiff_exptl_absorpt_empirical_full_min 0.873



_publcif_funding_html            
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ja1198
_database_code_depnum_ccdc_archive 'CCDC 1879897'
loop_
_audit_author_name
_audit_author_address
'M. Carmen Mu?oz'
;Universitat Polit?cnica de Val?ncia
Spain
;
# end Validation Reply Form

#Added by publCIF (vi. 8. jun. 17:57:39 2018)


_audit_update_record             
;
2018-11-19 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT026_ja1198              
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        32% Check 
RESPONSE: The structure of this compound displays a large amount of disorder,
 specially in the alkyl butyl chains and the AsF6 anions.
;
_vrf_PLAT230_ja1198              
;
PROBLEM: Hirshfeld Test Diff for   C28      --C29       .        7.2 s.u.   
RESPONSE: The structure of this compound displays a large amount of disorder,
 specially in the alkyl butyl chains and the AsF6 anions.
;
_vrf_PLAT234_ja1198              
;
RESPONSE: The structure of this compound displays a large amount of disorder,
 specially in the alkyl butyl chains and the AsF6 anions.

;
_vrf_PLAT341_ja1198              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01683 Ang.  
RESPONSE: The structure of this compound displays a large amount of disorder,
 specially in the alkyl butyl chains and the AsF6 anions.
;
_vrf_PLAT360_ja1198              
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C29      - C30      .       1.33 Ang.  
RESPONSE: The structure of this compound displays a large amount of disorder,
 specially in the alkyl butyl chains and the AsF6 anions.
;
# publcif _publ_body_element loop end
_audit_creation_date             2018-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(As F6), C30 H48 Fe N10'
_chemical_formula_sum            'C30 H48 As2 F12 Fe N10'
_chemical_formula_weight         982.47
_chemical_melting_point          ?
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6140(7)
_cell_length_b                   10.2571(6)
_cell_length_c                   21.9999(13)
_cell_angle_alpha                91.522(5)
_cell_angle_beta                 96.193(6)
_cell_angle_gamma                98.456(6)
_cell_volume                     2131.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3365
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      29.9076
_cell_measurement_theta_min      2.9995
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    1.982
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Empirical absorption SCALE3 ABSPACK'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.1508
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26733
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.972
_diffrn_reflns_theta_min         3.005
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'SuperNova, Sapphire3 diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3523
_reflns_number_total             10944
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         10944
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.2345
_refine_ls_R_factor_gt           0.0903
_refine_ls_restrained_S_all      0.946
_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)+(0.1477P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2341
_refine_ls_wR_factor_ref         0.3306
_refine_special_details          ?
_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. Restrained distances
 As1-F1
 1.6 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.005
4.a Free rotating group:
 C7(C8,C9,C10)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C18(H18A,H18B), C19(H19A,H19B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
  C28(H28A,H28B), C29(H29A,H29B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C11(H11), C12(H12), C14(H14), C21(H21), C22(H22),
 C24(H24)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
As2 As -0.09234(11) -0.29878(11) 0.63552(4) 0.0881(4) Uani 1 1 d . . . . .
As1 As 0.21351(12) -0.28661(11) 0.94678(7) 0.1144(5) Uani 1 1 d D . . . .
Fe Fe 0.31236(11) 0.20306(10) 0.77885(5) 0.0613(4) Uani 1 1 d . . . . .
N1 N 0.2694(7) 0.1966(6) 0.6776(3) 0.0721(18) Uani 1 1 d . . . . .
N2 N 0.1524(7) 0.3316(6) 0.7592(3) 0.0637(16) Uani 1 1 d . . . . .
N3 N 0.5019(6) 0.3534(6) 0.7772(3) 0.0642(16) Uani 1 1 d . . . . .
N4 N 0.3884(7) 0.2514(7) 0.8746(3) 0.0721(18) Uani 1 1 d . . . . .
N5 N 0.4486(7) 0.0574(7) 0.7644(3) 0.0694(17) Uani 1 1 d . . . . .
N6 N 0.1755(7) 0.0152(7) 0.7792(3) 0.0720(18) Uani 1 1 d . . . . .
N7 N 0.0934(7) 0.1914(7) 0.8631(3) 0.0724(18) Uani 1 1 d . . . . .
N8 N 0.1368(8) 0.2554(8) 0.5980(3) 0.084(2) Uani 1 1 d . . . . .
N9 N 0.6803(6) 0.4796(6) 0.8321(3) 0.0712(17) Uani 1 1 d . . . . .
N10 N 0.4586(11) -0.1466(8) 0.7337(4) 0.103(3) Uani 1 1 d . . . . .
C1 C 0.3031(11) 0.1371(9) 0.6250(4) 0.093(3) Uani 1 1 d . . . . .
H1 H 0.370575 0.081152 0.623238 0.111 Uiso 1 1 calc R . . . .
C2 C 0.2215(12) 0.1743(10) 0.5767(5) 0.100(3) Uani 1 1 d . . . . .
H2 H 0.222990 0.148703 0.535937 0.120 Uiso 1 1 calc R . . . .
C3 C 0.1679(9) 0.2660(8) 0.6592(4) 0.072(2) Uani 1 1 d . . . . .
C4 C 0.1065(9) 0.3373(8) 0.7044(4) 0.073(2) Uani 1 1 d . . . . .
H4 H 0.034633 0.386228 0.692857 0.088 Uiso 1 1 calc R . . . .
C5 C 0.0906(10) 0.3959(9) 0.8062(4) 0.084(3) Uani 1 1 d . . . . .
H5A H 0.029566 0.455291 0.788193 0.100 Uiso 1 1 calc R . . . .
H5B H 0.164266 0.446756 0.834539 0.100 Uiso 1 1 calc R . . . .
C6 C 0.0055(10) 0.2897(10) 0.8396(5) 0.091(3) Uani 1 1 d . . . . .
H6A H -0.031846 0.330151 0.873478 0.109 Uiso 1 1 calc R . . . .
H6B H -0.073944 0.245772 0.811918 0.109 Uiso 1 1 calc R . . . .
C11 C 0.5883(9) 0.4189(8) 0.7390(4) 0.074(2) Uani 1 1 d . . . . .
H11 H 0.573697 0.412150 0.696457 0.089 Uiso 1 1 calc R . . . .
C12 C 0.6951(9) 0.4929(9) 0.7715(4) 0.078(2) Uani 1 1 d . . . . .
H12 H 0.768783 0.545645 0.755770 0.094 Uiso 1 1 calc R . . . .
C13 C 0.5585(8) 0.3925(7) 0.8339(3) 0.0626(19) Uani 1 1 d . . . . .
C14 C 0.4975(8) 0.3383(8) 0.8860(4) 0.071(2) Uani 1 1 d . . . . .
H14 H 0.535540 0.365101 0.925830 0.085 Uiso 1 1 calc R . . . .
C15 C 0.3199(9) 0.1912(10) 0.9255(4) 0.084(3) Uani 1 1 d . . . . .
H15A H 0.375230 0.221323 0.964091 0.101 Uiso 1 1 calc R . . . .
H15B H 0.312233 0.095879 0.921693 0.101 Uiso 1 1 calc R . . . .
C16 C 0.1726(9) 0.2318(9) 0.9232(4) 0.084(3) Uani 1 1 d . . . . .
H16A H 0.122545 0.190057 0.955234 0.101 Uiso 1 1 calc R . . . .
H16B H 0.180968 0.326696 0.929764 0.101 Uiso 1 1 calc R . . . .
C17 C 0.7692(9) 0.5445(9) 0.8838(5) 0.093(3) Uani 1 1 d . . . . .
H17A H 0.861844 0.575271 0.871479 0.112 Uiso 1 1 calc R . . . .
H17B H 0.780851 0.481006 0.915129 0.112 Uiso 1 1 calc R . . . .
C18 C 0.7136(13) 0.6585(14) 0.9106(6) 0.137(5) Uani 1 1 d . . . . .
H18A H 0.624985 0.624971 0.925960 0.164 Uiso 1 1 calc R . . . .
H18B H 0.779563 0.694388 0.945601 0.164 Uiso 1 1 calc R . . . .
C19 C 0.6905(19) 0.7599(13) 0.8739(5) 0.166(7) Uani 1 1 d . . . . .
H19A H 0.616031 0.725643 0.841746 0.199 Uiso 1 1 calc R . . . .
H19B H 0.775657 0.785367 0.854494 0.199 Uiso 1 1 calc R . . . .
C20 C 0.6479(12) 0.8924(10) 0.9032(5) 0.117(4) Uani 1 1 d . . . . .
H20A H 0.640009 0.955666 0.872109 0.176 Uiso 1 1 calc GR . . . .
H20B H 0.719477 0.928569 0.935476 0.176 Uiso 1 1 calc GR . . . .
H20C H 0.558809 0.871708 0.919381 0.176 Uiso 1 1 calc GR . . . .
C21 C 0.5800(10) 0.0491(11) 0.7502(5) 0.093(3) Uani 1 1 d . . . . .
H21 H 0.654422 0.118897 0.753498 0.111 Uiso 1 1 calc R . . . .
C22 C 0.5878(13) -0.0747(14) 0.7305(6) 0.117(4) Uani 1 1 d . . . . .
H22 H 0.666450 -0.105154 0.717292 0.140 Uiso 1 1 calc R . . . .
C23 C 0.3772(10) -0.0615(8) 0.7547(4) 0.077(2) Uani 1 1 d . . . . .
C24 C 0.2279(9) -0.0870(8) 0.7653(4) 0.077(2) Uani 1 1 d . . . . .
H24 H 0.175682 -0.171200 0.762100 0.092 Uiso 1 1 calc R . . . .
C25 C 0.0304(9) -0.0008(9) 0.7942(5) 0.095(3) Uani 1 1 d . . . . .
H25A H -0.009024 -0.093691 0.791747 0.114 Uiso 1 1 calc R . . . .
H25B H -0.026698 0.044242 0.765057 0.114 Uiso 1 1 calc R . . . .
C26 C 0.0267(10) 0.0560(10) 0.8587(4) 0.090(3) Uani 1 1 d . . . . .
H26A H -0.070610 0.050646 0.867571 0.108 Uiso 1 1 calc R . . . .
H26B H 0.075932 0.005534 0.888301 0.108 Uiso 1 1 calc R . . . .
C27 C 0.4074(16) -0.2865(12) 0.7090(7) 0.153(5) Uani 1 1 d . . . . .
H27A H 0.312989 -0.315686 0.719829 0.183 Uiso 1 1 calc R . . . .
H27B H 0.469741 -0.344983 0.726861 0.183 Uiso 1 1 calc R . . . .
C28 C 0.4053(14) -0.2922(14) 0.6345(6) 0.140(4) Uani 1 1 d . U . . .
H28A H 0.337195 -0.239618 0.616214 0.168 Uiso 1 1 calc R . . . .
H28B H 0.497963 -0.257009 0.623384 0.168 Uiso 1 1 calc R . . . .
F1 F 0.229(2) -0.2773(15) 1.0217(4) 0.408(14) Uani 1 1 d D . . . .
F2 F 0.3102(13) -0.1504(9) 0.9384(10) 0.348(10) Uani 1 1 d . . . . .
F3 F 0.0876(11) -0.1950(11) 0.9556(7) 0.255(6) Uani 1 1 d . . . . .
F4 F 0.198(3) -0.3040(13) 0.8762(5) 0.50(2) Uani 1 1 d . . . . .
F5 F 0.1082(9) -0.4303(8) 0.9450(5) 0.207(4) Uani 1 1 d . . . . .
F6 F 0.3408(10) -0.3673(14) 0.9602(7) 0.273(6) Uani 1 1 d . . . . .
F7 F 0.0055(8) -0.3545(7) 0.6962(3) 0.153(3) Uani 1 1 d . . . . .
F8 F 0.0268(11) -0.1625(8) 0.6397(5) 0.218(5) Uani 1 1 d . . . . .
F9 F -0.1836(10) -0.2403(10) 0.6847(4) 0.206(4) Uani 1 1 d . . . . .
F10 F -0.1876(9) -0.2450(10) 0.5763(4) 0.192(4) Uani 1 1 d . . . . .
F11 F -0.1958(11) -0.4452(9) 0.6344(4) 0.206(4) Uani 1 1 d . . . . .
F12 F 0.0005(12) -0.3697(10) 0.5880(4) 0.218(4) Uani 1 1 d . . . . .
C29 C 0.369(2) -0.4225(19) 0.6136(10) 0.205(7) Uani 1 1 d . U . . .
H29A H 0.430167 -0.476700 0.635474 0.246 Uiso 1 1 calc R . . . .
H29B H 0.271831 -0.454530 0.620675 0.246 Uiso 1 1 calc R . . . .
C30 C 0.381(2) -0.430(2) 0.5539(11) 0.240(9) Uani 1 1 d . U . . .
H30A H 0.356616 -0.520110 0.538934 0.360 Uiso 1 1 calc GR . . . .
H30B H 0.477102 -0.398081 0.547269 0.360 Uiso 1 1 calc GR . . . .
H30C H 0.318911 -0.377158 0.532510 0.360 Uiso 1 1 calc GR . . . .
C7 C 0.0220(11) 0.3119(11) 0.5614(5) 0.130(4) Uani 1 1 d . . . A -1
H7A H 0.058791 0.354753 0.526444 0.157 Uiso 1 1 calc R . . A -1
H7B H -0.011452 0.377735 0.586301 0.157 Uiso 1 1 calc R . . A -1
C8 C -0.1009(14) 0.2027(14) 0.5394(5) 0.234(9) Uani 1 1 d G U . A -1
H8A H -0.062809 0.125573 0.526113 0.281 Uiso 1 1 calc R . . A -1
H8B H -0.156078 0.232252 0.504304 0.281 Uiso 1 1 calc R . . A -1
C9 C -0.1986(15) 0.1634(15) 0.5886(6) 0.257(10) Uani 1 1 d G U . A -1
H9A H -0.143207 0.134072 0.623708 0.308 Uiso 1 1 calc R . . A -1
H9B H -0.236440 0.240696 0.601905 0.308 Uiso 1 1 calc R . . A -1
C10 C -0.3222(14) 0.0541(14) 0.5672(9) 0.270(12) Uani 1 1 d G . . A -1
H10A H -0.295985 0.000403 0.535154 0.405 Uiso 1 1 calc GR . . A -1
H10B H -0.403380 0.092952 0.552045 0.405 Uiso 1 1 calc GR . . A -1
H10C H -0.344589 0.000403 0.600920 0.405 Uiso 1 1 calc GR . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
As2 F7 1.710(6) . ?
As2 F8 1.665(8) . ?
As2 F9 1.621(7) . ?
As2 F10 1.665(7) . ?
As2 F11 1.673(8) . ?
As2 F12 1.664(8) . ?
As1 F1 1.637(9) . ?
As1 F2 1.587(9) . ?
As1 F3 1.661(10) . ?
As1 F4 1.546(11) . ?
As1 F5 1.657(8) . ?
As1 F6 1.582(9) . ?
Fe N1 2.219(7) . ?
Fe N2 2.185(6) . ?
Fe N3 2.212(6) . ?
Fe N4 2.173(7) . ?
Fe N5 2.165(6) . ?
Fe N6 2.169(7) . ?
N1 C1 1.385(10) . ?
N1 C3 1.326(9) . ?
N2 C4 1.244(9) . ?
N2 C5 1.439(9) . ?
N3 C11 1.364(10) . ?
N3 C13 1.333(9) . ?
N4 C14 1.271(9) . ?
N4 C15 1.464(10) . ?
N5 C21 1.347(10) . ?
N5 C23 1.309(10) . ?
N6 C24 1.272(9) . ?
N6 C25 1.455(10) . ?
N7 C6 1.477(11) . ?
N7 C16 1.469(9) . ?
N7 C26 1.437(10) . ?
N8 C2 1.355(11) . ?
N8 C3 1.345(10) . ?
N8 C7 1.491(11) . ?
N9 C12 1.364(10) . ?
N9 C13 1.369(9) . ?
N9 C17 1.431(10) . ?
N10 C22 1.358(14) . ?
N10 C23 1.358(10) . ?
N10 C27 1.514(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.349(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.444(11) . ?
C4 H4 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.519(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.314(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.432(10) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.531(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.488(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.363(15) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.613(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.347(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.465(12) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.525(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.635(17) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.384(18) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.33(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.5312 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.5332 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.5332 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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
F8 As2 F7 88.3(4) . . ?
F8 As2 F11 173.1(5) . . ?
F9 As2 F7 87.3(5) . . ?
F9 As2 F8 93.3(6) . . ?
F9 As2 F10 92.9(5) . . ?
F9 As2 F11 90.1(5) . . ?
F9 As2 F12 175.5(5) . . ?
F10 As2 F7 179.8(4) . . ?
F10 As2 F8 91.8(5) . . ?
F10 As2 F11 94.1(5) . . ?
F11 As2 F7 85.7(4) . . ?
F12 As2 F7 89.5(5) . . ?
F12 As2 F8 89.8(6) . . ?
F12 As2 F10 90.3(5) . . ?
F12 As2 F11 86.5(5) . . ?
F1 As1 F3 81.6(8) . . ?
F1 As1 F5 91.3(8) . . ?
F2 As1 F1 96.7(10) . . ?
F2 As1 F3 85.1(6) . . ?
F2 As1 F5 172.0(9) . . ?
F4 As1 F1 176.7(7) . . ?
F4 As1 F2 86.1(10) . . ?
F4 As1 F3 100.4(12) . . ?
F4 As1 F5 86.0(7) . . ?
F4 As1 F6 97.0(12) . . ?
F5 As1 F3 95.5(6) . . ?
F6 As1 F1 81.1(7) . . ?
F6 As1 F2 95.3(7) . . ?
F6 As1 F3 162.6(8) . . ?
F6 As1 F5 86.5(6) . . ?
N2 Fe N1 74.9(2) . . ?
N2 Fe N3 97.8(2) . . ?
N3 Fe N1 91.6(2) . . ?
N4 Fe N1 166.4(3) . . ?
N4 Fe N2 103.4(2) . . ?
N4 Fe N3 75.2(2) . . ?
N5 Fe N1 85.2(2) . . ?
N5 Fe N2 159.7(2) . . ?
N5 Fe N3 86.7(2) . . ?
N5 Fe N4 97.0(2) . . ?
N5 Fe N6 75.5(3) . . ?
N6 Fe N1 88.9(2) . . ?
N6 Fe N2 99.5(2) . . ?
N6 Fe N3 162.1(2) . . ?
N6 Fe N4 104.7(3) . . ?
C1 N1 Fe 142.5(6) . . ?
C3 N1 Fe 111.5(6) . . ?
C3 N1 C1 105.7(7) . . ?
C4 N2 Fe 116.2(5) . . ?
C4 N2 C5 120.5(7) . . ?
C5 N2 Fe 123.1(5) . . ?
C11 N3 Fe 143.1(5) . . ?
C13 N3 Fe 110.6(5) . . ?
C13 N3 C11 106.1(7) . . ?
C14 N4 Fe 117.0(5) . . ?
C14 N4 C15 119.3(7) . . ?
C15 N4 Fe 123.7(5) . . ?
C21 N5 Fe 140.4(7) . . ?
C23 N5 Fe 112.0(5) . . ?
C23 N5 C21 105.9(8) . . ?
C24 N6 Fe 116.6(6) . . ?
C24 N6 C25 118.8(8) . . ?
C25 N6 Fe 124.6(5) . . ?
C16 N7 C6 112.6(7) . . ?
C26 N7 C6 116.4(7) . . ?
C26 N7 C16 113.7(7) . . ?
C2 N8 C7 126.5(8) . . ?
C3 N8 C2 106.8(7) . . ?
C3 N8 C7 126.4(8) . . ?
C12 N9 C13 105.5(6) . . ?
C12 N9 C17 128.3(8) . . ?
C13 N9 C17 126.2(8) . . ?
C22 N10 C23 106.1(8) . . ?
C22 N10 C27 127.0(11) . . ?
C23 N10 C27 126.1(11) . . ?
N1 C1 H1 125.9 . . ?
C2 C1 N1 108.3(9) . . ?
C2 C1 H1 125.9 . . ?
N8 C2 H2 126.0 . . ?
C1 C2 N8 108.0(8) . . ?
C1 C2 H2 126.0 . . ?
N1 C3 N8 111.1(8) . . ?
N1 C3 C4 119.1(7) . . ?
N8 C3 C4 129.8(8) . . ?
N2 C4 C3 118.2(7) . . ?
N2 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N2 C5 H5A 110.1 . . ?
N2 C5 H5B 110.1 . . ?
N2 C5 C6 107.8(7) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
N7 C6 C5 111.2(7) . . ?
N7 C6 H6A 109.4 . . ?
N7 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N3 C11 H11 125.2 . . ?
C12 C11 N3 109.6(8) . . ?
C12 C11 H11 125.2 . . ?
N9 C12 H12 125.6 . . ?
C11 C12 N9 108.9(8) . . ?
C11 C12 H12 125.6 . . ?
N3 C13 N9 109.9(7) . . ?
N3 C13 C14 121.1(7) . . ?
N9 C13 C14 128.8(7) . . ?
N4 C14 C13 116.0(7) . . ?
N4 C14 H14 122.0 . . ?
C13 C14 H14 122.0 . . ?
N4 C15 H15A 110.1 . . ?
N4 C15 H15B 110.1 . . ?
N4 C15 C16 107.8(7) . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
N7 C16 C15 109.2(7) . . ?
N7 C16 H16A 109.8 . . ?
N7 C16 H16B 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
N9 C17 H17A 108.8 . . ?
N9 C17 H17B 108.8 . . ?
N9 C17 C18 113.9(7) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C17 C18 H18A 107.8 . . ?
C17 C18 H18B 107.8 . . ?
H18A C18 H18B 107.1 . . ?
C19 C18 C17 118.1(13) . . ?
C19 C18 H18A 107.8 . . ?
C19 C18 H18B 107.8 . . ?
C18 C19 H19A 107.4 . . ?
C18 C19 H19B 107.4 . . ?
C18 C19 C20 119.6(11) . . ?
H19A C19 H19B 107.0 . . ?
C20 C19 H19A 107.4 . . ?
C20 C19 H19B 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 H21 124.9 . . ?
C22 C21 N5 110.2(10) . . ?
C22 C21 H21 124.9 . . ?
N10 C22 H22 126.7 . . ?
C21 C22 N10 106.6(9) . . ?
C21 C22 H22 126.7 . . ?
N5 C23 N10 111.2(9) . . ?
N5 C23 C24 120.1(7) . . ?
N10 C23 C24 128.7(9) . . ?
N6 C24 C23 114.7(7) . . ?
N6 C24 H24 122.6 . . ?
C23 C24 H24 122.6 . . ?
N6 C25 H25A 109.7 . . ?
N6 C25 H25B 109.7 . . ?
N6 C25 C26 110.0(7) . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
N7 C26 C25 109.3(7) . . ?
N7 C26 H26A 109.8 . . ?
N7 C26 H26B 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
N10 C27 H27A 109.8 . . ?
N10 C27 H27B 109.8 . . ?
N10 C27 C28 109.5(11) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C29 C28 C27 108.3(14) . . ?
C29 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 C28 108.7(18) . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N8 C7 H7A 109.6 . . ?
N8 C7 H7B 109.6 . . ?
N8 C7 C8 110.1(9) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C7 C8 C9 113.3 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.8 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1892385'
loop_
_audit_author_name
_audit_author_address
'M Carmen Munoz'
;Universitat Polit?cnica de Valencia
Spain
;
# end Validation Reply Form

#Added by publCIF (lu. 21. ene. 10:27:46 2019)


_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT241_shelx               
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of C8 Check 
RESPONSE: The structure of this compound displays a large amount of
 disorder, specially in the alkyl butyl chain which contains C8.
;
_vrf_PLAT360_shelx               
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C8-C9. 1.25 Ang.
RESPONSE: The structure of this compound displays a large amount of
 disorder, specially in the alkyl butyl chains and the PF6 anions. 
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H48 F12 Fe N10 P2'
_chemical_formula_weight         894.57

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3885(5)
_cell_length_b                   10.2632(4)
_cell_length_c                   22.2730(8)
_cell_angle_alpha                91.779(3)
_cell_angle_beta                 101.106(4)
_cell_angle_gamma                98.904(4)
_cell_volume                     2076.46(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    230(1)
_cell_measurement_reflns_used    4945
_cell_measurement_theta_min      3.6890
_cell_measurement_theta_max      24.9750

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.530
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Empirical absorption SCALE3 ABSPACK'

_exptl_special_details           
;
 CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      230(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Sapphire3'
_diffrn_measurement_method       'ω scnsa'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_reflns_number            24340
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.218
_diffrn_reflns_theta_max         29.962
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10586
_reflns_number_gt                5893
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1480P)²+2.3236P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10586
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.0806
_refine_ls_wR_factor_ref         0.2772
_refine_ls_wR_factor_gt          0.2111
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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 0.37565(7) 0.82042(6) 0.27736(3) 0.0391(2) Uani 1 1 d . . . . .
N1 N 0.3204(5) 0.7971(4) 0.17547(16) 0.0489(10) Uani 1 1 d . . . . .
N2 N 0.5182(4) 0.6890(3) 0.25219(16) 0.0425(9) Uani 1 1 d . . . . .
N3 N 0.1883(4) 0.6685(4) 0.28701(16) 0.0444(9) Uani 1 1 d . . . . .
N4 N 0.3986(4) 0.8013(4) 0.37677(16) 0.0450(9) Uani 1 1 d . . . . .
N5 N 0.2302(4) 0.9667(4) 0.26618(17) 0.0463(9) Uani 1 1 d . . . . .
N6 N 0.5201(4) 1.0065(3) 0.27041(16) 0.0393(8) Uani 1 1 d . . . . .
N7 N 0.6831(4) 0.8526(3) 0.35157(17) 0.0439(9) Uani 1 1 d . . . . .
N8 N 0.3926(6) 0.7304(5) 0.09229(17) 0.0618(12) Uani 1 1 d . . . . .
N9 N 0.0762(5) 0.5515(4) 0.3513(2) 0.0547(11) Uani 1 1 d . . . . .
N10 N 0.2019(5) 1.1654(4) 0.2355(2) 0.0587(11) Uani 1 1 d . . . . .
C1 C 0.2398(7) 0.8430(6) 0.1249(2) 0.0669(16) Uani 1 1 d . . . . .
H1 H 0.1666 0.8943 0.1256 0.080 Uiso 1 1 calc R U . . .
C2 C 0.2827(8) 0.8029(7) 0.0746(2) 0.0760(19) Uani 1 1 d . . . . .
H2 H 0.2446 0.8210 0.0346 0.091 Uiso 1 1 calc R U . . .
C3 C 0.4108(6) 0.7291(5) 0.15384(19) 0.0466(11) Uani 1 1 d . . . . .
C4 C 0.5137(6) 0.6670(4) 0.1958(2) 0.0472(11) Uani 1 1 d . . . . .
H4 H 0.5736 0.6135 0.1819 0.057 Uiso 1 1 calc R U . . .
C5 C 0.6263(6) 0.6347(4) 0.2967(2) 0.0497(12) Uani 1 1 d . . . . .
H5A H 0.6683 0.5695 0.2763 0.060 Uiso 1 1 calc R U . . .
H5B H 0.5797 0.5924 0.3279 0.060 Uiso 1 1 calc R U . . .
C6 C 0.7467(6) 0.7495(5) 0.3258(2) 0.0549(13) Uani 1 1 d . . . . .
H6A H 0.8161 0.7177 0.3578 0.066 Uiso 1 1 calc R U . . .
H6B H 0.7997 0.7850 0.2950 0.066 Uiso 1 1 calc R U . . .
C7 C 0.4822(9) 0.6773(7) 0.0533(3) 0.081(2) Uani 1 1 d . . . . .
H7A H 0.4200 0.6427 0.0144 0.097 Uiso 1 1 calc R U . . .
H7B H 0.5241 0.6049 0.0729 0.097 Uiso 1 1 calc R U . . .
C8 C 0.6038(14) 0.7813(15) 0.0422(6) 0.197(7) Uani 1 1 d . . . . .
H8A H 0.6581 0.7359 0.0177 0.236 Uiso 1 1 calc R U . . .
H8B H 0.5550 0.8405 0.0152 0.236 Uiso 1 1 calc R U . . .
C9 C 0.6996(15) 0.8551(13) 0.0802(7) 0.196(7) Uani 1 1 d . . . . .
H9A H 0.7439 0.7971 0.1092 0.235 Uiso 1 1 calc R U . . .
H9B H 0.6462 0.9066 0.1025 0.235 Uiso 1 1 calc R U . . .
C10 C 0.8242(12) 0.9502(10) 0.0669(5) 0.134(4) Uani 1 1 d . . . . .
H10A H 0.9086 0.9529 0.0994 0.161 Uiso 1 1 calc R U . . .
H10B H 0.7971 1.0365 0.0640 0.161 Uiso 1 1 calc R U . . .
H10C H 0.8475 0.9227 0.0289 0.161 Uiso 1 1 calc R U . . .
C11 C 0.0644(6) 0.5888(5) 0.2545(2) 0.0523(12) Uani 1 1 d . . . . .
H11 H 0.0326 0.5849 0.2121 0.063 Uiso 1 1 calc R U . . .
C12 C -0.0036(6) 0.5170(5) 0.2936(3) 0.0577(13) Uani 1 1 d . . . . .
H12 H -0.0893 0.4552 0.2831 0.069 Uiso 1 1 calc R U . . .
C13 C 0.1924(5) 0.6436(5) 0.3453(2) 0.0464(11) Uani 1 1 d . . . . .
C14 C 0.3054(6) 0.7137(5) 0.3933(2) 0.0509(12) Uani 1 1 d . . . . .
H14 H 0.3100 0.6958 0.4343 0.061 Uiso 1 1 calc R U . . .
C15 C 0.5197(6) 0.8728(5) 0.4236(2) 0.0546(13) Uani 1 1 d . . . . .
H15A H 0.5036 0.8514 0.4641 0.065 Uiso 1 1 calc R U . . .
H15B H 0.5236 0.9673 0.4204 0.065 Uiso 1 1 calc R U . . .
C16 C 0.6630(6) 0.8340(5) 0.4143(2) 0.0565(14) Uani 1 1 d . . . . .
H16A H 0.7441 0.8871 0.4426 0.068 Uiso 1 1 calc R U . . .
H16B H 0.6636 0.7420 0.4230 0.068 Uiso 1 1 calc R U . . .
C17 C 0.0443(8) 0.4989(7) 0.4088(3) 0.082(2) Uani 1 1 d . . . . .
H17A H 0.0692 0.5703 0.4405 0.098 Uiso 1 1 calc R U . . .
H17B H -0.0605 0.4671 0.4032 0.098 Uiso 1 1 calc R U . . .
C18 C 0.1237(9) 0.3918(7) 0.4298(3) 0.090(2) Uani 1 1 d . . . . .
H18A H 0.2284 0.4254 0.4384 0.108 Uiso 1 1 calc R U . . .
H18B H 0.0969 0.3632 0.4679 0.108 Uiso 1 1 calc R U . . .
C19 C 0.0948(8) 0.2788(6) 0.3864(3) 0.0745(17) Uani 1 1 d . . . . .
H19A H 0.1424 0.3017 0.3523 0.089 Uiso 1 1 calc R U . . .
H19B H -0.0103 0.2577 0.3704 0.089 Uiso 1 1 calc R U . . .
C20 C 0.1515(9) 0.1511(8) 0.4154(4) 0.106(3) Uani 1 1 d . . . . .
H20A H 0.1746 0.1645 0.4593 0.128 Uiso 1 1 calc R U . . .
H20B H 0.2380 0.1370 0.4009 0.128 Uiso 1 1 calc R U . . .
H20C H 0.0760 0.0754 0.4036 0.128 Uiso 1 1 calc R U . . .
C21 C 0.0836(6) 0.9750(6) 0.2543(3) 0.0616(14) Uani 1 1 d . . . . .
H21 H 0.0085 0.9075 0.2585 0.074 Uiso 1 1 calc R U . . .
C22 C 0.0646(7) 1.0953(7) 0.2357(3) 0.0729(17) Uani 1 1 d . . . . .
H22 H -0.0247 1.1257 0.2249 0.088 Uiso 1 1 calc R U . . .
C23 C 0.2975(6) 1.0830(5) 0.2539(2) 0.0452(11) Uani 1 1 d . . . . .
C24 C 0.4572(5) 1.1061(4) 0.2588(2) 0.0434(10) Uani 1 1 d . . . . .
H24 H 0.5091 1.1885 0.2537 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6818(5) 1.0252(5) 0.2782(2) 0.0477(11) Uani 1 1 d . . . . .
H25A H 0.7200 1.1169 0.2733 0.057 Uiso 1 1 calc R U . . .
H25B H 0.7093 0.9707 0.2473 0.057 Uiso 1 1 calc R U . . .
C26 C 0.7459(5) 0.9867(5) 0.3417(2) 0.0472(11) Uani 1 1 d . . . . .
H26A H 0.8517 0.9936 0.3465 0.057 Uiso 1 1 calc R U . . .
H26B H 0.7260 1.0471 0.3723 0.057 Uiso 1 1 calc R U . . .
C27 C 0.2327(9) 1.2973(6) 0.2134(3) 0.086(2) Uani 1 1 d . . . . .
H27A H 0.3372 1.3311 0.2244 0.103 Uiso 1 1 calc R U . . .
H27B H 0.1804 1.3572 0.2317 0.103 Uiso 1 1 calc R U . . .
C28 C 0.1784(9) 1.2858(8) 0.1387(4) 0.108(3) Uani 1 1 d . . . . .
H28A H 0.2353 1.2299 0.1206 0.130 Uiso 1 1 calc R U . . .
H28B H 0.0757 1.2453 0.1280 0.130 Uiso 1 1 calc R U . . .
C29 C 0.1961(12) 1.4109(10) 0.1151(5) 0.136(4) Uani 1 1 d . . . . .
H29A H 0.2999 1.4478 0.1216 0.163 Uiso 1 1 calc R U . . .
H29B H 0.1475 1.4699 0.1360 0.163 Uiso 1 1 calc R U . . .
C30 C 0.1297(13) 1.3973(12) 0.0471(4) 0.150(4) Uani 1 1 d . . . . .
H30A H 0.1181 1.3066 0.0324 0.180 Uiso 1 1 calc R U . . .
H30B H 0.1936 1.4512 0.0255 0.180 Uiso 1 1 calc R U . . .
H30C H 0.0354 1.4256 0.0404 0.180 Uiso 1 1 calc R U . . .
P1 P 0.60437(17) 0.34282(13) 0.41275(6) 0.0528(4) Uani 1 1 d . . . . .
P2 P 0.69054(17) 0.32630(14) 0.14020(6) 0.0549(4) Uani 1 1 d . . . . .
F1 F 0.5264(4) 0.3545(4) 0.46931(16) 0.0818(10) Uani 1 1 d . . . . .
F2 F 0.5235(6) 0.1946(3) 0.3983(2) 0.1068(15) Uani 1 1 d . . . . .
F3 F 0.7388(5) 0.2941(4) 0.45632(17) 0.0969(13) Uani 1 1 d . . . . .
F4 F 0.6837(4) 0.3296(4) 0.35621(15) 0.0837(11) Uani 1 1 d . . . . .
F5 F 0.6883(4) 0.4902(3) 0.42567(18) 0.0826(11) Uani 1 1 d . . . . .
F6 F 0.4733(4) 0.3915(4) 0.36893(19) 0.0961(13) Uani 1 1 d . . . . .
F7 F 0.6293(5) 0.3666(4) 0.19868(16) 0.0939(13) Uani 1 1 d . . . . .
F8 F 0.5981(7) 0.1861(4) 0.1379(2) 0.130(2) Uani 1 1 d . . . . .
F9 F 0.8235(7) 0.2832(6) 0.1835(2) 0.141(2) Uani 1 1 d . . . . .
F10 F 0.7492(5) 0.2862(5) 0.08162(17) 0.1042(14) Uani 1 1 d . . . . .
F11 F 0.7761(6) 0.4723(4) 0.1448(2) 0.1146(16) Uani 1 1 d . . . . .
F12 F 0.5576(5) 0.3773(5) 0.09816(19) 0.1117(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 2.225(4) . ?
Fe N2 2.174(4) . ?
Fe N3 2.211(4) . ?
Fe N4 2.201(4) . ?
Fe N5 2.170(4) . ?
Fe N6 2.193(4) . ?
N1 C3 1.327(6) . ?
N1 C1 1.370(6) . ?
N2 C4 1.260(6) . ?
N2 C5 1.464(6) . ?
N3 C13 1.325(6) . ?
N3 C11 1.375(6) . ?
N4 C14 1.269(6) . ?
N4 C15 1.468(6) . ?
N5 C23 1.324(6) . ?
N5 C21 1.366(7) . ?
N6 C24 1.267(5) . ?
N6 C25 1.477(6) . ?
N7 C26 1.451(5) . ?
N7 C6 1.448(6) . ?
N7 C16 1.459(6) . ?
N8 C3 1.349(6) . ?
N8 C2 1.368(8) . ?
N8 C7 1.467(7) . ?
N9 C13 1.359(6) . ?
N9 C12 1.364(7) . ?
N9 C17 1.470(7) . ?
N10 C23 1.343(6) . ?
N10 C22 1.376(8) . ?
N10 C27 1.460(7) . ?
C1 C2 1.337(8) . ?
C3 C4 1.447(6) . ?
C5 C6 1.531(7) . ?
C7 C8 1.501(14) . ?
C8 C9 1.247(14) . ?
C9 C10 1.485(14) . ?
C11 C12 1.348(7) . ?
C13 C14 1.438(6) . ?
C15 C16 1.510(8) . ?
C17 C18 1.461(10) . ?
C18 C19 1.444(9) . ?
C19 C20 1.599(10) . ?
C21 C22 1.342(8) . ?
C23 C24 1.464(7) . ?
C25 C26 1.518(6) . ?
C27 C28 1.638(11) . ?
C28 C29 1.400(11) . ?
C29 C30 1.516(13) . ?
P1 F6 1.573(4) . ?
P1 F4 1.594(4) . ?
P1 F1 1.584(4) . ?
P1 F2 1.585(4) . ?
P1 F5 1.583(3) . ?
P1 F3 1.593(4) . ?
P2 F8 1.555(4) . ?
P2 F9 1.555(4) . ?
P2 F12 1.579(4) . ?
P2 F10 1.578(4) . ?
P2 F11 1.577(4) . ?
P2 F7 1.590(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
N2 Fe N1 74.76(14) . . ?
N3 Fe N1 92.90(15) . . ?
N4 Fe N1 167.43(14) . . ?
N5 Fe N1 84.45(15) . . ?
N6 Fe N1 88.76(14) . . ?
N2 Fe N3 98.14(14) . . ?
N2 Fe N4 102.80(14) . . ?
N5 Fe N2 158.11(14) . . ?
N2 Fe N6 96.91(14) . . ?
N4 Fe N3 75.11(13) . . ?
N5 Fe N3 89.55(15) . . ?
N6 Fe N3 164.76(14) . . ?
N5 Fe N4 98.97(15) . . ?
N6 Fe N4 103.80(13) . . ?
N5 Fe N6 75.52(15) . . ?
C3 N1 C1 105.2(4) . . ?
C3 N1 Fe 111.2(3) . . ?
C1 N1 Fe 142.7(4) . . ?
C4 N2 C5 118.8(4) . . ?
C4 N2 Fe 117.2(3) . . ?
C5 N2 Fe 123.7(3) . . ?
C13 N3 C11 105.7(4) . . ?
C13 N3 Fe 111.1(3) . . ?
C11 N3 Fe 143.2(3) . . ?
C14 N4 C15 118.8(4) . . ?
C14 N4 Fe 116.1(3) . . ?
C15 N4 Fe 124.9(3) . . ?
C23 N5 C21 105.3(4) . . ?
C23 N5 Fe 112.2(3) . . ?
C21 N5 Fe 140.5(4) . . ?
C24 N6 C25 117.9(4) . . ?
C24 N6 Fe 116.1(3) . . ?
C25 N6 Fe 126.0(3) . . ?
C26 N7 C6 115.4(4) . . ?
C26 N7 C16 113.7(4) . . ?
C6 N7 C16 114.1(4) . . ?
C3 N8 C2 105.6(4) . . ?
C3 N8 C7 127.1(5) . . ?
C2 N8 C7 127.1(4) . . ?
C13 N9 C12 106.3(4) . . ?
C13 N9 C17 126.6(4) . . ?
C12 N9 C17 127.1(4) . . ?
C23 N10 C22 105.9(5) . . ?
C23 N10 C27 127.9(5) . . ?
C22 N10 C27 125.9(5) . . ?
C2 C1 N1 109.5(5) . . ?
C1 C2 N8 107.9(5) . . ?
N1 C3 N8 111.8(4) . . ?
N1 C3 C4 119.7(4) . . ?
N8 C3 C4 128.5(5) . . ?
N2 C4 C3 116.7(4) . . ?
N2 C5 C6 107.6(3) . . ?
N7 C6 C5 110.5(4) . . ?
N8 C7 C8 111.5(6) . . ?
C9 C8 C7 129.0(13) . . ?
C8 C9 C10 126.8(14) . . ?
C12 C11 N3 109.3(4) . . ?
C11 C12 N9 107.6(4) . . ?
N3 C13 N9 111.1(4) . . ?
N3 C13 C14 121.3(4) . . ?
N9 C13 C14 127.5(4) . . ?
N4 C14 C13 116.3(4) . . ?
N4 C15 C16 109.2(4) . . ?
N7 C16 C15 111.1(4) . . ?
C18 C17 N9 114.1(6) . . ?
C19 C18 C17 113.9(6) . . ?
C18 C19 C20 113.1(6) . . ?
C22 C21 N5 109.7(5) . . ?
C21 C22 N10 107.2(5) . . ?
N5 C23 N10 111.9(5) . . ?
N5 C23 C24 119.8(4) . . ?
N10 C23 C24 128.2(5) . . ?
N6 C24 C23 115.6(4) . . ?
N6 C25 C26 108.6(4) . . ?
N7 C26 C25 111.0(4) . . ?
N10 C27 C28 108.0(6) . . ?
C29 C28 C27 110.7(8) . . ?
C28 C29 C30 108.8(9) . . ?
F6 P1 F4 89.6(2) . . ?
F6 P1 F1 91.0(2) . . ?
F4 P1 F1 179.3(2) . . ?
F6 P1 F2 90.1(3) . . ?
F4 P1 F2 89.8(2) . . ?
F1 P1 F2 89.8(2) . . ?
F6 P1 F5 90.2(2) . . ?
F4 P1 F5 88.4(2) . . ?
F1 P1 F5 92.0(2) . . ?
F2 P1 F5 178.2(3) . . ?
F6 P1 F3 179.1(2) . . ?
F4 P1 F3 89.5(2) . . ?
F1 P1 F3 89.9(2) . . ?
F2 P1 F3 90.2(3) . . ?
F5 P1 F3 89.4(2) . . ?
F8 P2 F9 91.5(3) . . ?
F8 P2 F12 90.9(3) . . ?
F9 P2 F12 177.0(3) . . ?
F8 P2 F10 90.5(3) . . ?
F9 P2 F10 91.5(3) . . ?
F12 P2 F10 90.3(2) . . ?
F8 P2 F11 176.0(3) . . ?
F9 P2 F11 90.3(3) . . ?
F12 P2 F11 87.2(3) . . ?
F10 P2 F11 93.0(3) . . ?
F8 P2 F7 89.2(2) . . ?
F9 P2 F7 89.2(3) . . ?
F12 P2 F7 89.0(2) . . ?
F10 P2 F7 179.2(3) . . ?
F11 P2 F7 87.3(2) . . ?

_refine_diff_density_max         0.896
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.071

_shelxl_version_number           2014-1




_publcif_funding_html            
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ja1483
_database_code_depnum_ccdc_archive 'CCDC 1879901'
loop_
_audit_author_name
_audit_author_address
'M. Carmen Mu?oz'
;Universitat Polit?cnica de Val?ncia
Spain
;

_audit_update_record             
;
2018-11-19 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2018-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H48 N10 Ni, 2(F6 P)'
_chemical_formula_sum            'C30 H48 F12 N10 Ni P2'
_chemical_formula_weight         897.43
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1245(3)
_cell_length_b                   10.5150(2)
_cell_length_c                   21.6376(4)
_cell_angle_alpha                83.769(2)
_cell_angle_beta                 78.852(2)
_cell_angle_gamma                81.928(2)
_cell_volume                     2009.56(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6677
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.8800
_cell_measurement_theta_min      3.4060
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Empirical absorption SCALE3 ABSPACK'
_exptl_absorpt_special_details   
;
 CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21338
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.931
_diffrn_reflns_theta_min         3.348
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'SuperNova, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7838
_reflns_number_total             10143
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         10143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.038
_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)+(0.0257P)²+0.6602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          ?
_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:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C15(H15A,
 H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C11(H11), C12(H12), C14(H14), C21(H21), C22(H22),
 C24(H24)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Ni Ni 0.44257(3) 0.30744(2) 0.72560(2) 0.01420(7) Uani 1 1 d . . . . .
N1 N 0.3831(2) 0.28289(15) 0.82450(7) 0.0185(4) Uani 1 1 d . . . . .
N2 N 0.27443(19) 0.18242(14) 0.73725(7) 0.0164(3) Uani 1 1 d . . . . .
N3 N 0.62436(19) 0.16031(14) 0.71773(7) 0.0164(3) Uani 1 1 d . . . . .
N4 N 0.50595(19) 0.30535(14) 0.62557(7) 0.0155(3) Uani 1 1 d . . . . .
N5 N 0.5781(2) 0.44331(15) 0.73476(7) 0.0170(3) Uani 1 1 d . . . . .
N6 N 0.28606(19) 0.48031(15) 0.72729(7) 0.0153(3) Uani 1 1 d . . . . .
N7 N 0.1892(2) 0.35019(15) 0.63514(7) 0.0187(4) Uani 1 1 d . . . . .
N8 N 0.2182(2) 0.20976(16) 0.90473(7) 0.0218(4) Uani 1 1 d . . . . .
N9 N 0.8012(2) 0.05137(15) 0.65114(8) 0.0179(4) Uani 1 1 d . . . . .
N10 N 0.5819(2) 0.63854(15) 0.76290(8) 0.0199(4) Uani 1 1 d . . . . .
C1 C 0.4053(3) 0.3265(2) 0.87897(9) 0.0242(5) Uani 1 1 d . . . . .
H1 H 0.478100 0.378207 0.881707 0.029 Uiso 1 1 calc R . . . .
C2 C 0.3036(3) 0.2820(2) 0.92852(10) 0.0280(5) Uani 1 1 d . . . . .
H2 H 0.294257 0.297989 0.970635 0.034 Uiso 1 1 calc R . . . .
C3 C 0.2692(2) 0.21321(17) 0.84177(9) 0.0174(4) Uani 1 1 d . . . . .
C4 C 0.2146(2) 0.15409(18) 0.79453(9) 0.0180(4) Uani 1 1 d . . . . .
H4 H 0.140635 0.099015 0.805301 0.022 Uiso 1 1 calc R . . . .
C5 C 0.2190(3) 0.13130(18) 0.68713(9) 0.0207(4) Uani 1 1 d . . . . .
H5A H 0.164923 0.058555 0.704442 0.025 Uiso 1 1 calc R . . . .
H5B H 0.302994 0.101764 0.655017 0.025 Uiso 1 1 calc R . . . .
C6 C 0.1144(3) 0.23698(19) 0.65777(10) 0.0227(5) Uani 1 1 d . . . . .
H6A H 0.082076 0.204842 0.622872 0.027 Uiso 1 1 calc R . . . .
H6B H 0.025681 0.260034 0.689058 0.027 Uiso 1 1 calc R . . . .
C7 C 0.0847(3) 0.1521(2) 0.93958(10) 0.0285(5) Uani 1 1 d . . . . .
H7A H 0.087032 0.144518 0.984472 0.034 Uiso 1 1 calc R . . . .
H7B H 0.087789 0.066059 0.926730 0.034 Uiso 1 1 calc R . . . .
C8 C -0.0599(3) 0.2315(2) 0.92788(11) 0.0316(6) Uani 1 1 d . . . . .
H8A H -0.143643 0.187294 0.950157 0.038 Uiso 1 1 calc R . . . .
H8B H -0.062502 0.236210 0.883076 0.038 Uiso 1 1 calc R . . . .
C9 C -0.0824(3) 0.3681(2) 0.94827(11) 0.0359(6) Uani 1 1 d . . . . .
H9A H -0.073009 0.364542 0.992332 0.043 Uiso 1 1 calc R . . . .
H9B H -0.003905 0.415393 0.923537 0.043 Uiso 1 1 calc R . . . .
C10 C -0.2348(3) 0.4399(2) 0.94005(13) 0.0479(7) Uani 1 1 d . . . . .
H10A H -0.245056 0.443252 0.896553 0.072 Uiso 1 1 calc GR . . . .
H10B H -0.242691 0.525906 0.952369 0.072 Uiso 1 1 calc GR . . . .
H10C H -0.313026 0.395756 0.966032 0.072 Uiso 1 1 calc GR . . . .
C11 C 0.7179(2) 0.07951(18) 0.75127(9) 0.0191(4) Uani 1 1 d . . . . .
H11 H 0.708462 0.071956 0.795042 0.023 Uiso 1 1 calc R . . . .
C12 C 0.8266(2) 0.01202(18) 0.71093(10) 0.0213(4) Uani 1 1 d . . . . .
H12 H 0.903342 -0.049113 0.721897 0.026 Uiso 1 1 calc R . . . .
C13 C 0.6791(2) 0.14112(17) 0.65726(9) 0.0157(4) Uani 1 1 d . . . . .
C14 C 0.6146(2) 0.21971(17) 0.60770(9) 0.0172(4) Uani 1 1 d . . . . .
H14 H 0.650475 0.208271 0.565172 0.021 Uiso 1 1 calc R . . . .
C15 C 0.4395(2) 0.38796(18) 0.57639(9) 0.0199(4) Uani 1 1 d . . . . .
H15A H 0.505381 0.379384 0.535725 0.024 Uiso 1 1 calc R . . . .
H15B H 0.428093 0.477393 0.585676 0.024 Uiso 1 1 calc R . . . .
C16 C 0.2864(3) 0.34866(19) 0.57386(9) 0.0223(5) Uani 1 1 d . . . . .
H16A H 0.239337 0.407454 0.543612 0.027 Uiso 1 1 calc R . . . .
H16B H 0.299771 0.262740 0.559616 0.027 Uiso 1 1 calc R . . . .
C17 C 0.8873(3) 0.00217(19) 0.59186(9) 0.0228(5) Uani 1 1 d . . . . .
H17A H 0.989981 -0.027325 0.597344 0.027 Uiso 1 1 calc R . . . .
H17B H 0.890458 0.072120 0.558667 0.027 Uiso 1 1 calc R . . . .
C18 C 0.8213(3) -0.10778(18) 0.57126(9) 0.0220(5) Uani 1 1 d . . . . .
H18A H 0.882066 -0.134082 0.531712 0.026 Uiso 1 1 calc R . . . .
H18B H 0.720805 -0.076582 0.563463 0.026 Uiso 1 1 calc R . . . .
C19 C 0.8128(3) -0.22508(18) 0.61917(9) 0.0224(5) Uani 1 1 d . . . . .
H19A H 0.909112 -0.247869 0.632724 0.027 Uiso 1 1 calc R . . . .
H19B H 0.737584 -0.203653 0.655997 0.027 Uiso 1 1 calc R . . . .
C20 C 0.7728(3) -0.34029(19) 0.59173(10) 0.0274(5) Uani 1 1 d . . . . .
H20A H 0.852062 -0.367206 0.557919 0.041 Uiso 1 1 calc GR . . . .
H20B H 0.680650 -0.316414 0.575823 0.041 Uiso 1 1 calc GR . . . .
H20C H 0.760302 -0.409904 0.624139 0.041 Uiso 1 1 calc GR . . . .
C21 C 0.7160(2) 0.45072(19) 0.74874(9) 0.0217(4) Uani 1 1 d . . . . .
H21 H 0.795156 0.384203 0.746636 0.026 Uiso 1 1 calc R . . . .
C22 C 0.7199(3) 0.5708(2) 0.76629(9) 0.0229(5) Uani 1 1 d . . . . .
H22 H 0.800672 0.600745 0.778218 0.027 Uiso 1 1 calc R . . . .
C23 C 0.4987(2) 0.55777(17) 0.74413(8) 0.0167(4) Uani 1 1 d . . . . .
C24 C 0.3421(2) 0.57901(18) 0.73776(8) 0.0173(4) Uani 1 1 d . . . . .
H24 H 0.285503 0.659560 0.741084 0.021 Uiso 1 1 calc R . . . .
C25 C 0.1281(2) 0.49600(19) 0.72060(9) 0.0199(4) Uani 1 1 d . . . . .
H25A H 0.082311 0.582246 0.730195 0.024 Uiso 1 1 calc R . . . .
H25B H 0.075019 0.435017 0.750530 0.024 Uiso 1 1 calc R . . . .
C26 C 0.1130(2) 0.47407(18) 0.65361(9) 0.0202(4) Uani 1 1 d . . . . .
H26A H 0.007212 0.478904 0.651297 0.024 Uiso 1 1 calc R . . . .
H26B H 0.155149 0.541727 0.624297 0.024 Uiso 1 1 calc R . . . .
C27 C 0.5304(3) 0.76796(18) 0.78430(9) 0.0231(5) Uani 1 1 d . . . . .
H27A H 0.441584 0.804390 0.767091 0.028 Uiso 1 1 calc R . . . .
H27B H 0.608366 0.823428 0.768703 0.028 Uiso 1 1 calc R . . . .
C28 C 0.4937(3) 0.76281(19) 0.85599(9) 0.0251(5) Uani 1 1 d . . . . .
H28A H 0.411826 0.711188 0.871184 0.030 Uiso 1 1 calc R . . . .
H28B H 0.580792 0.720984 0.873026 0.030 Uiso 1 1 calc R . . . .
C29 C 0.4496(3) 0.8948(2) 0.87988(10) 0.0310(6) Uani 1 1 d . . . . .
H29A H 0.529510 0.947541 0.862896 0.037 Uiso 1 1 calc R . . . .
H29B H 0.359811 0.934857 0.864298 0.037 Uiso 1 1 calc R . . . .
C30 C 0.4197(3) 0.8921(3) 0.95069(11) 0.0447(7) Uani 1 1 d . . . . .
H30A H 0.395926 0.978682 0.963012 0.067 Uiso 1 1 calc GR . . . .
H30B H 0.507632 0.851530 0.966556 0.067 Uiso 1 1 calc GR . . . .
H30C H 0.336613 0.844432 0.967781 0.067 Uiso 1 1 calc GR . . . .
P1 P -0.00723(7) -0.19538(5) 0.85927(2) 0.02161(13) Uani 1 1 d . . . . .
P2 P 0.32536(7) -0.16312(5) 0.58728(2) 0.01881(12) Uani 1 1 d . . . . .
F1 F 0.12513(18) -0.15549(13) 0.80330(6) 0.0391(4) Uani 1 1 d . . . . .
F2 F -0.08050(17) -0.04816(12) 0.85801(7) 0.0394(4) Uani 1 1 d . . . . .
F3 F -0.10344(19) -0.22052(13) 0.80841(6) 0.0462(4) Uani 1 1 d . . . . .
F4 F -0.13938(17) -0.23380(14) 0.91507(6) 0.0424(4) Uani 1 1 d . . . . .
F5 F 0.0682(2) -0.34098(12) 0.85953(7) 0.0470(4) Uani 1 1 d . . . . .
F6 F 0.08816(16) -0.16842(13) 0.90997(6) 0.0353(3) Uani 1 1 d . . . . .
F7 F 0.45634(15) -0.15930(11) 0.52672(5) 0.0279(3) Uani 1 1 d . . . . .
F8 F 0.26327(15) -0.01674(11) 0.56946(5) 0.0258(3) Uani 1 1 d . . . . .
F9 F 0.21709(16) -0.21000(13) 0.54571(6) 0.0342(3) Uani 1 1 d . . . . .
F10 F 0.19277(15) -0.16825(11) 0.64806(5) 0.0276(3) Uani 1 1 d . . . . .
F11 F 0.38559(17) -0.31031(11) 0.60520(6) 0.0380(4) Uani 1 1 d . . . . .
F12 F 0.43181(15) -0.11727(11) 0.62912(6) 0.0286(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ni N1 2.1001(16) . ?
Ni N2 2.1190(16) . ?
Ni N3 2.0979(17) . ?
Ni N4 2.1312(15) . ?
Ni N5 2.0642(16) . ?
Ni N6 2.1471(16) . ?
N1 C1 1.369(2) . ?
N1 C3 1.327(2) . ?
N2 C4 1.275(2) . ?
N2 C5 1.462(2) . ?
N3 C11 1.371(2) . ?
N3 C13 1.334(2) . ?
N4 C14 1.273(2) . ?
N4 C15 1.468(2) . ?
N5 C21 1.365(3) . ?
N5 C23 1.329(2) . ?
N6 C24 1.278(2) . ?
N6 C25 1.461(3) . ?
N7 C6 1.447(2) . ?
N7 C16 1.446(3) . ?
N7 C26 1.446(2) . ?
N8 C2 1.362(3) . ?
N8 C3 1.350(2) . ?
N8 C7 1.474(3) . ?
N9 C12 1.368(2) . ?
N9 C13 1.351(2) . ?
N9 C17 1.473(2) . ?
N10 C22 1.368(3) . ?
N10 C23 1.356(2) . ?
N10 C27 1.470(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.363(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.450(3) . ?
C4 H4 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.527(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.509(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.523(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.518(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.361(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.447(3) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.524(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.520(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.523(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.523(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.364(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.446(3) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.527(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.519(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.508(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.501(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
P1 F1 1.6023(14) . ?
P1 F2 1.5973(14) . ?
P1 F3 1.5979(14) . ?
P1 F4 1.5947(14) . ?
P1 F5 1.5878(14) . ?
P1 F6 1.5962(13) . ?
P2 F7 1.5949(13) . ?
P2 F8 1.5967(12) . ?
P2 F9 1.6139(13) . ?
P2 F10 1.6075(13) . ?
P2 F11 1.6003(13) . ?
P2 F12 1.6006(13) . ?

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
N1 Ni N2 78.43(6) . . ?
N1 Ni N4 172.44(6) . . ?
N1 Ni N6 88.44(6) . . ?
N2 Ni N4 96.71(6) . . ?
N2 Ni N6 94.45(6) . . ?
N3 Ni N1 95.96(6) . . ?
N3 Ni N2 95.34(6) . . ?
N3 Ni N4 78.62(6) . . ?
N3 Ni N6 169.90(6) . . ?
N4 Ni N6 97.76(6) . . ?
N5 Ni N1 89.36(6) . . ?
N5 Ni N2 166.24(6) . . ?
N5 Ni N3 92.20(7) . . ?
N5 Ni N4 96.06(6) . . ?
N5 Ni N6 78.72(6) . . ?
C1 N1 Ni 142.63(14) . . ?
C3 N1 Ni 110.94(12) . . ?
C3 N1 C1 105.65(17) . . ?
C4 N2 Ni 114.65(13) . . ?
C4 N2 C5 118.49(17) . . ?
C5 N2 Ni 126.82(12) . . ?
C11 N3 Ni 143.84(14) . . ?
C13 N3 Ni 110.85(13) . . ?
C13 N3 C11 105.11(17) . . ?
C14 N4 Ni 114.12(13) . . ?
C14 N4 C15 117.57(16) . . ?
C15 N4 Ni 128.30(13) . . ?
C21 N5 Ni 140.15(14) . . ?
C23 N5 Ni 111.51(14) . . ?
C23 N5 C21 106.13(17) . . ?
C24 N6 Ni 113.11(14) . . ?
C24 N6 C25 118.31(17) . . ?
C25 N6 Ni 128.53(12) . . ?
C16 N7 C6 117.07(16) . . ?
C16 N7 C26 116.87(16) . . ?
C26 N7 C6 118.24(17) . . ?
C2 N8 C7 126.59(17) . . ?
C3 N8 C2 106.64(17) . . ?
C3 N8 C7 126.41(18) . . ?
C12 N9 C17 126.62(17) . . ?
C13 N9 C12 106.59(17) . . ?
C13 N9 C17 126.75(17) . . ?
C22 N10 C27 125.16(17) . . ?
C23 N10 C22 106.94(16) . . ?
C23 N10 C27 127.40(19) . . ?
N1 C1 H1 125.4 . . ?
C2 C1 N1 109.19(19) . . ?
C2 C1 H1 125.4 . . ?
N8 C2 C1 107.05(18) . . ?
N8 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
N1 C3 N8 111.47(17) . . ?
N1 C3 C4 119.89(17) . . ?
N8 C3 C4 128.63(18) . . ?
N2 C4 C3 115.75(18) . . ?
N2 C4 H4 122.1 . . ?
C3 C4 H4 122.1 . . ?
N2 C5 H5A 109.8 . . ?
N2 C5 H5B 109.8 . . ?
N2 C5 C6 109.25(15) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
N7 C6 C5 111.09(17) . . ?
N7 C6 H6A 109.4 . . ?
N7 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N8 C7 H7A 109.2 . . ?
N8 C7 H7B 109.2 . . ?
N8 C7 C8 111.96(17) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
C7 C8 C9 114.9(2) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 C8 112.5(2) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11 125.1 . . ?
C12 C11 N3 109.82(18) . . ?
C12 C11 H11 125.1 . . ?
N9 C12 H12 126.6 . . ?
C11 C12 N9 106.82(18) . . ?
C11 C12 H12 126.6 . . ?
N3 C13 N9 111.66(17) . . ?
N3 C13 C14 120.10(18) . . ?
N9 C13 C14 128.04(17) . . ?
N4 C14 C13 116.26(17) . . ?
N4 C14 H14 121.9 . . ?
C13 C14 H14 121.9 . . ?
N4 C15 H15A 109.8 . . ?
N4 C15 H15B 109.8 . . ?
N4 C15 C16 109.51(15) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
N7 C16 C15 111.28(16) . . ?
N7 C16 H16A 109.4 . . ?
N7 C16 H16B 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N9 C17 H17A 108.9 . . ?
N9 C17 H17B 108.9 . . ?
N9 C17 C18 113.16(17) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C17 C18 C19 114.06(17) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C18 111.84(17) . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 H21 125.3 . . ?
C22 C21 N5 109.5(2) . . ?
C22 C21 H21 125.3 . . ?
N10 C22 H22 126.7 . . ?
C21 C22 N10 106.60(19) . . ?
C21 C22 H22 126.7 . . ?
N5 C23 N10 110.85(19) . . ?
N5 C23 C24 120.04(17) . . ?
N10 C23 C24 128.98(18) . . ?
N6 C24 C23 115.92(18) . . ?
N6 C24 H24 122.0 . . ?
C23 C24 H24 122.0 . . ?
N6 C25 H25A 109.4 . . ?
N6 C25 H25B 109.4 . . ?
N6 C25 C26 110.99(16) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
N7 C26 C25 111.72(16) . . ?
N7 C26 H26A 109.3 . . ?
N7 C26 H26B 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
N10 C27 H27A 109.5 . . ?
N10 C27 H27B 109.5 . . ?
N10 C27 C28 110.92(16) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 C27 112.49(17) . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C28 113.27(19) . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F2 P1 F1 89.02(8) . . ?
F2 P1 F3 89.90(8) . . ?
F3 P1 F1 90.04(8) . . ?
F4 P1 F1 179.50(9) . . ?
F4 P1 F2 90.50(8) . . ?
F4 P1 F3 90.09(8) . . ?
F4 P1 F6 90.00(7) . . ?
F5 P1 F1 89.90(8) . . ?
F5 P1 F2 178.92(9) . . ?
F5 P1 F3 90.16(8) . . ?
F5 P1 F4 90.58(8) . . ?
F5 P1 F6 90.54(8) . . ?
F6 P1 F1 89.87(8) . . ?
F6 P1 F2 89.40(8) . . ?
F6 P1 F3 179.29(8) . . ?
F7 P2 F8 90.47(7) . . ?
F7 P2 F9 90.03(7) . . ?
F7 P2 F10 179.40(7) . . ?
F7 P2 F11 89.96(7) . . ?
F7 P2 F12 90.48(7) . . ?
F8 P2 F9 89.64(7) . . ?
F8 P2 F10 89.86(7) . . ?
F8 P2 F11 179.31(8) . . ?
F8 P2 F12 90.59(7) . . ?
F10 P2 F9 89.47(7) . . ?
F11 P2 F9 89.81(8) . . ?
F11 P2 F10 89.71(7) . . ?
F11 P2 F12 89.95(7) . . ?
F12 P2 F9 179.44(8) . . ?
F12 P2 F10 90.02(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mm421_157kbis
_database_code_depnum_ccdc_archive 'CCDC 1879900'
loop_
_audit_author_name
_audit_author_address
'M. Carmen Mu?oz'
;Universitat Polit?cnica de Val?ncia
Spain
;
# end Validation Reply Form
_audit_update_record             
;
2018-11-19 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_mm421_157kbis       
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        32% Check 
RESPONSE: Although these crystals are of high quality at room temperature,
 they lose crystallinity when lowering the temperature(concomitant to the
 SCO). Beacuse of this, the crystal diffracted weakly and, therefore, we were
 not
 able to obtain an optimal quality data.
 Furthermore, the butyl chains are highly disordered and some model constraints
 have been applied. Nevertheless, the structural model is consistent enough to
 base pertinent conclusions on this structural data.  
;
_vrf_PLAT084_mm421_157kbis       
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE:Although these crystals are of high quality at room temperature,
 they lose crystallinity when lowering the temperature(concomitant to the
 SCO). Beacuse of this, the crystal diffracted weakly and, therefore, we were
 not
 able to obtain an optimal quality data.
 Furthermore, the butyl chains are highly disordered and some model constraints
 have been applied. Nevertheless, the structural model is consistent enough to
 base pertinent conclusions on this structural data.  
;
_vrf_PLAT341_mm421_157kbis       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0225 Ang.  
RESPONSE:Although these crystals are of high quality at room temperature,
 they lose crystallinity when lowering the temperature(concomitant to the
 SCO). Beacuse of this, the crystal diffracted weakly and, therefore, we were
 not
 able to obtain an optimal quality data.
 Furthermore, the butyl chains are highly disordered and some model constraints
 have been applied. Nevertheless, the structural model is consistent enough to
 base pertinent conclusions on this structural data.  

;
_vrf_PLAT360_mm421_157kbis       
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C28      - C29      .       1.33 Ang. 
RESPONSE:Although these crystals are of high quality at room temperature,
 they lose crystallinity when lowering the temperature(concomitant to the
 SCO). Beacuse of this, the crystal diffracted weakly and, therefore, we were
 not
 able to obtain an optimal quality data.
 Furthermore, the butyl chains are highly disordered and some model constraints
 have been applied. Nevertheless, the structural model is consistent enough to
 base pertinent conclusions on this structural data.  

;
# publcif _publ_body_element loop end
_audit_creation_date             2018-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(As0.71 F6 P0.29), C30 H48 Fe N10'
_chemical_formula_sum            'C30 H48 As1.42 F12 Fe N10 P0.58'
_chemical_formula_weight         956.98
_chemical_melting_point          ?
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.588(3)
_cell_length_b                   10.0652(19)
_cell_length_c                   21.074(4)
_cell_angle_alpha                93.890(17)
_cell_angle_beta                 93.68(2)
_cell_angle_gamma                100.469(19)
_cell_volume                     1989.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1186
_cell_measurement_temperature    157.00(10)
_cell_measurement_theta_max      19.5240
_cell_measurement_theta_min      3.6110
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35481
_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_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             975
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1247
_diffrn_reflns_av_unetI/netI     0.2876
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15794
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.178
_diffrn_reflns_theta_min         3.305
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      157.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  55.00   1.00   20.00    --  -17.88  38.00 -90.00   95
  2  ω    -47.00  12.00   1.00   20.00    --  -17.88 -77.00  30.00   59
  3  ω    -67.00   0.00   1.00   20.00    --  -17.88 -57.00 120.00   67
  4  ω    -84.00 -38.00   1.00   20.00    --  -17.88 -38.00  90.00   46
  5  ω     -3.00  89.00   1.00   20.00    --   18.67  77.00   0.00   92
  6  ω     20.00  58.00   1.00   20.00    --   18.67 -99.00 -60.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0313870000
_diffrn_orient_matrix_UB_12      0.0407175000
_diffrn_orient_matrix_UB_13      0.0216143000
_diffrn_orient_matrix_UB_21      0.0483589000
_diffrn_orient_matrix_UB_22      -0.0111931000
_diffrn_orient_matrix_UB_23      0.0251040000
_diffrn_orient_matrix_UB_31      0.0486859000
_diffrn_orient_matrix_UB_32      0.0581926000
_diffrn_orient_matrix_UB_33      -0.0069069000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2958
_reflns_number_total             9142
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.148
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         9142
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.2789
_refine_ls_R_factor_gt           0.1247
_refine_ls_restrained_S_all      1.008
_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)+(0.1345P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2859
_refine_ls_wR_factor_ref         0.3885
_refine_special_details          ?
_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. Shared sites
{P2, As2}
{P1, As1}
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.2
Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.2
Uanis(C27) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
Uanis(P2) = Uanis(As2)
Uanis(P1) = Uanis(As1)
4. Others
 Fixed Sof: As1(0.71) P1(0.29) As2(0.71) P2(0.29)
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C15(H15A,
 H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C11(H11), C12(H12), C14(H14), C21(H21), C22(H22),
 C24(H24)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.79658(18) 0.75823(14) 0.52583(9) 0.0492(5) Uani 0.71 1 d . . P A 6
P1 P 0.79658(18) 0.75823(14) 0.52583(9) 0.0492(5) Uani 0.29 1 d . . P A 5
F1 F 0.7872(7) 0.7601(6) 0.4461(3) 0.0533(19) Uani 1 1 d . . . . .
F2 F 0.6449(8) 0.6445(7) 0.5189(4) 0.079(3) Uani 1 1 d . . . . .
F3 F 0.8872(8) 0.6306(7) 0.5216(4) 0.065(2) Uani 1 1 d . . . . .
F4 F 0.8059(9) 0.7581(8) 0.6047(4) 0.076(2) Uani 1 1 d . . . . .
F5 F 0.9484(9) 0.8726(7) 0.5324(5) 0.087(3) Uani 1 1 d . . . . .
F6 F 0.7040(9) 0.8888(7) 0.5292(4) 0.074(2) Uani 1 1 d . . . . .
As2 As 1.07567(19) 0.78659(16) 0.86787(9) 0.0534(5) Uani 0.71 1 d . . P B 4
P2 P 1.07567(19) 0.78659(16) 0.86787(9) 0.0534(5) Uani 0.29 1 d . . P B 3
F7 F 0.9943(8) 0.8574(8) 0.8107(4) 0.070(2) Uani 1 1 d . . . . .
F8 F 0.9501(9) 0.6455(8) 0.8553(4) 0.077(3) Uani 1 1 d . . . . .
F9 F 1.1702(9) 0.7242(7) 0.8114(4) 0.077(3) Uani 1 1 d . . . . .
F10 F 1.1582(8) 0.7171(7) 0.9231(4) 0.072(2) Uani 1 1 d . . . . .
F11 F 1.2032(9) 0.9257(8) 0.8785(4) 0.077(3) Uani 1 1 d . . . . .
F12 F 0.9839(10) 0.8515(8) 0.9226(4) 0.095(3) Uani 1 1 d . . . . .
Fe1 Fe 0.66732(19) 0.29554(15) 0.72305(9) 0.0441(5) Uani 1 1 d . . . . .
N1 N 0.7202(11) 0.3049(9) 0.8150(5) 0.052(3) Uani 1 1 d . . . . .
N2 N 0.7950(10) 0.1628(9) 0.7233(5) 0.040(2) Uani 1 1 d . . . . .
N3 N 0.4988(10) 0.1536(9) 0.7282(5) 0.043(3) Uani 1 1 d . . . . .
N4 N 0.6073(11) 0.2653(9) 0.6323(5) 0.049(3) Uani 1 1 d . . . . .
N5 N 0.5516(12) 0.4355(9) 0.7354(5) 0.045(3) Uani 1 1 d . . . . .
N6 N 0.8163(10) 0.4574(8) 0.7168(5) 0.041(2) Uani 1 1 d . . . . .
N7 N 0.8976(11) 0.2903(9) 0.6128(5) 0.049(3) Uani 1 1 d . . . . .
N8 N 0.8501(12) 0.2353(9) 0.8934(6) 0.054(3) Uani 1 1 d . . . . .
N9 N 0.3075(11) 0.0204(9) 0.6764(6) 0.051(3) Uani 1 1 d . . . . .
N10 N 0.5501(12) 0.6544(10) 0.7567(6) 0.063(3) Uani 1 1 d . . . . .
C1 C 0.6995(15) 0.3722(12) 0.8717(7) 0.057(4) Uani 1 1 d . . . . .
H1 H 0.640546 0.435406 0.876595 0.068 Uiso 1 1 calc R . . . .
C2 C 0.7803(14) 0.3304(12) 0.9198(7) 0.056(4) Uani 1 1 d . . . . .
H2 H 0.786734 0.361147 0.962681 0.068 Uiso 1 1 calc R . . . .
C3 C 0.8151(14) 0.2254(10) 0.8296(7) 0.048(3) Uani 1 1 d . . . . .
C4 C 0.8526(13) 0.1439(11) 0.7773(7) 0.047(3) Uani 1 1 d . . . . .
H4 H 0.913608 0.082636 0.782265 0.056 Uiso 1 1 calc R . . . .
C5 C 0.8275(13) 0.0807(11) 0.6682(6) 0.050(3) Uani 1 1 d . . . . .
H5A H 0.742180 0.049805 0.639939 0.060 Uiso 1 1 calc R . . . .
H5B H 0.861691 0.001753 0.682266 0.060 Uiso 1 1 calc R . . . .
C6 C 0.9413(14) 0.1659(11) 0.6326(6) 0.047(3) Uani 1 1 d . . . . .
H6A H 1.028828 0.189764 0.660010 0.057 Uiso 1 1 calc R . . . .
H6B H 0.960194 0.112396 0.595172 0.057 Uiso 1 1 calc R . . . .
C7 C 0.9527(16) 0.1676(14) 0.9255(7) 0.066(4) Uani 1 1 d . . . . .
H7A H 0.938666 0.074573 0.907307 0.080 Uiso 1 1 calc R . . . .
H7B H 0.934294 0.165516 0.970178 0.080 Uiso 1 1 calc R . . . .
C8 C 1.107(2) 0.2340(17) 0.9209(9) 0.097(6) Uani 1 1 d . U . . .
H8A H 1.166238 0.183618 0.945009 0.116 Uiso 1 1 calc R . . . .
H8B H 1.127740 0.223017 0.876596 0.116 Uiso 1 1 calc R . . . .
C9 C 1.149(3) 0.369(2) 0.9413(11) 0.138(8) Uani 1 1 d . U . . .
H9A H 1.131994 0.381979 0.985984 0.165 Uiso 1 1 calc R . . . .
H9B H 1.091968 0.421618 0.917399 0.165 Uiso 1 1 calc R . . . .
C10 C 1.3145(19) 0.4245(17) 0.9328(9) 0.108(7) Uani 1 1 d . . . . .
H10A H 1.328678 0.428585 0.888235 0.163 Uiso 1 1 calc GR . . . .
H10B H 1.370710 0.364446 0.950770 0.163 Uiso 1 1 calc GR . . . .
H10C H 1.342899 0.513416 0.954294 0.163 Uiso 1 1 calc GR . . . .
C11 C 0.4121(13) 0.0914(11) 0.7720(7) 0.053(4) Uani 1 1 d . . . . .
H11 H 0.429963 0.104243 0.816055 0.063 Uiso 1 1 calc R . . . .
C12 C 0.3001(15) 0.0110(12) 0.7414(7) 0.057(4) Uani 1 1 d . . . . .
H12 H 0.228022 -0.043167 0.760505 0.068 Uiso 1 1 calc R . . . .
C13 C 0.4342(13) 0.1121(11) 0.6713(7) 0.047(3) Uani 1 1 d . . . . .
C14 C 0.4909(14) 0.1746(11) 0.6164(7) 0.053(4) Uani 1 1 d . . . . .
H14 H 0.450238 0.153337 0.574820 0.063 Uiso 1 1 calc R . . . .
C15 C 0.6670(13) 0.3382(12) 0.5804(6) 0.045(3) Uani 1 1 d . . . . .
H15A H 0.692907 0.434204 0.593749 0.054 Uiso 1 1 calc R . . . .
H15B H 0.596736 0.326692 0.544254 0.054 Uiso 1 1 calc R . . . .
C16 C 0.7980(15) 0.2847(13) 0.5610(6) 0.058(4) Uani 1 1 d . . . . .
H16A H 0.769548 0.191616 0.543052 0.069 Uiso 1 1 calc R . . . .
H16B H 0.841245 0.338019 0.528306 0.069 Uiso 1 1 calc R . . . .
C17 C 0.2109(14) -0.0579(11) 0.6271(7) 0.060(4) Uani 1 1 d . . . . .
H17A H 0.230805 -0.021689 0.586494 0.072 Uiso 1 1 calc R . . . .
H17B H 0.114423 -0.049367 0.635383 0.072 Uiso 1 1 calc R . . . .
C18 C 0.2217(13) -0.2082(11) 0.6228(7) 0.055(4) Uani 1 1 d . . . . .
H18A H 0.197917 -0.244772 0.662929 0.066 Uiso 1 1 calc R . . . .
H18B H 0.151789 -0.256197 0.589829 0.066 Uiso 1 1 calc R . . . .
C19 C 0.3656(14) -0.2349(13) 0.6081(7) 0.058(4) Uani 1 1 d . . . . .
H19A H 0.435272 -0.193350 0.642501 0.070 Uiso 1 1 calc R . . . .
H19B H 0.392867 -0.194230 0.569250 0.070 Uiso 1 1 calc R . . . .
C20 C 0.3651(15) -0.3901(12) 0.5999(7) 0.065(4) Uani 1 1 d . . . . .
H20A H 0.312007 -0.428021 0.560618 0.097 Uiso 1 1 calc GR . . . .
H20B H 0.321936 -0.433031 0.634934 0.097 Uiso 1 1 calc GR . . . .
H20C H 0.461148 -0.404915 0.598980 0.097 Uiso 1 1 calc GR . . . .
C21 C 0.4210(15) 0.4523(13) 0.7518(6) 0.055(4) Uani 1 1 d . . . . .
H21 H 0.343465 0.382164 0.752955 0.067 Uiso 1 1 calc R . . . .
C22 C 0.4188(14) 0.5840(12) 0.7660(7) 0.059(4) Uani 1 1 d . . . . .
H22 H 0.342241 0.620141 0.779694 0.071 Uiso 1 1 calc R . . . .
C23 C 0.6310(14) 0.5613(13) 0.7394(6) 0.051(3) Uani 1 1 d . . . . .
C24 C 0.7794(15) 0.5742(12) 0.7283(6) 0.057(4) Uani 1 1 d . . . . .
H24 H 0.841751 0.656783 0.729303 0.069 Uiso 1 1 calc R . . . .
C25 C 0.9669(13) 0.4576(12) 0.7061(6) 0.055(4) Uani 1 1 d . . . . .
H25A H 1.002061 0.393599 0.732501 0.066 Uiso 1 1 calc R . . . .
H25B H 1.022558 0.546959 0.718812 0.066 Uiso 1 1 calc R . . . .
C26 C 0.9860(12) 0.4194(11) 0.6361(6) 0.050(3) Uani 1 1 d . . . . .
H26A H 0.961934 0.489568 0.610400 0.060 Uiso 1 1 calc R . . . .
H26B H 1.084970 0.414618 0.631503 0.060 Uiso 1 1 calc R . . . .
C27 C 0.6012(16) 0.8002(13) 0.7682(7) 0.068(4) Uani 1 1 d . U . . .
H27A H 0.689295 0.824034 0.747900 0.082 Uiso 1 1 calc R . . . .
H27B H 0.532091 0.846872 0.748257 0.082 Uiso 1 1 calc R . . . .
C28 C 0.625(2) 0.8465(19) 0.8330(10) 0.106(6) Uani 1 1 d . U . . .
H28A H 0.723754 0.840825 0.843541 0.128 Uiso 1 1 calc R . . . .
H28B H 0.623427 0.942606 0.833293 0.128 Uiso 1 1 calc R . . . .
C29 C 0.560(3) 0.809(2) 0.8847(12) 0.135(8) Uani 1 1 d . U . . .
H29A H 0.567936 0.714640 0.887912 0.162 Uiso 1 1 calc R . . . .
H29B H 0.460277 0.809512 0.874893 0.162 Uiso 1 1 calc R . . . .
C30 C 0.598(2) 0.879(2) 0.9522(10) 0.132(8) Uani 1 1 d . . . . .
H30A H 0.610895 0.975395 0.950306 0.198 Uiso 1 1 calc GR . . . .
H30B H 0.684834 0.855825 0.969700 0.198 Uiso 1 1 calc GR . . . .
H30C H 0.522811 0.849497 0.978752 0.198 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 F1 1.679(7) . ?
As1 F2 1.671(7) . ?
As1 F3 1.677(7) . ?
As1 F4 1.659(8) . ?
As1 F5 1.675(7) . ?
As1 F6 1.714(7) . ?
P1 F1 1.679(7) . ?
P1 F2 1.671(7) . ?
P1 F3 1.677(7) . ?
P1 F4 1.659(8) . ?
P1 F5 1.675(7) . ?
P1 F6 1.714(7) . ?
As2 F7 1.663(8) . ?
As2 F8 1.680(7) . ?
As2 F9 1.696(8) . ?
As2 F10 1.632(8) . ?
As2 F11 1.675(8) . ?
As2 F12 1.665(8) . ?
P2 F7 1.663(8) . ?
P2 F8 1.680(7) . ?
P2 F9 1.696(8) . ?
P2 F10 1.632(8) . ?
P2 F11 1.675(8) . ?
P2 F12 1.665(8) . ?
Fe1 N1 1.962(11) . ?
Fe1 N2 1.969(10) . ?
Fe1 N3 1.967(10) . ?
Fe1 N4 1.948(11) . ?
Fe1 N5 1.959(10) . ?
Fe1 N6 1.980(9) . ?
N1 C1 1.377(15) . ?
N1 C3 1.352(15) . ?
N2 C4 1.273(15) . ?
N2 C5 1.462(14) . ?
N3 C11 1.386(15) . ?
N3 C13 1.319(15) . ?
N4 C14 1.316(15) . ?
N4 C15 1.449(14) . ?
N5 C21 1.357(16) . ?
N5 C23 1.348(14) . ?
N6 C24 1.300(14) . ?
N6 C25 1.475(15) . ?
N7 C6 1.468(14) . ?
N7 C16 1.395(16) . ?
N7 C26 1.452(13) . ?
N8 C2 1.372(15) . ?
N8 C3 1.356(16) . ?
N8 C7 1.453(17) . ?
N9 C12 1.387(15) . ?
N9 C13 1.400(14) . ?
N9 C17 1.433(14) . ?
N10 C22 1.360(16) . ?
N10 C23 1.366(15) . ?
N10 C27 1.459(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.434(16) . ?
C4 H4 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.530(16) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.52(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.38(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.61(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.322(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.445(17) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.522(17) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.532(15) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.500(16) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.559(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.343(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.441(18) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.530(16) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.40(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.33(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.54(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
F1 As1 F6 88.7(4) . . ?
F2 As1 F1 88.9(4) . . ?
F2 As1 F3 89.2(4) . . ?
F2 As1 F5 179.7(5) . . ?
F2 As1 F6 90.9(4) . . ?
F3 As1 F1 90.6(4) . . ?
F3 As1 F6 179.4(4) . . ?
F4 As1 F1 179.4(3) . . ?
F4 As1 F2 91.4(4) . . ?
F4 As1 F3 89.9(4) . . ?
F4 As1 F5 88.9(4) . . ?
F4 As1 F6 90.8(4) . . ?
F5 As1 F1 90.8(4) . . ?
F5 As1 F3 91.0(4) . . ?
F5 As1 F6 88.9(4) . . ?
F1 P1 F6 88.7(4) . . ?
F2 P1 F1 88.9(4) . . ?
F2 P1 F3 89.2(4) . . ?
F2 P1 F5 179.7(5) . . ?
F2 P1 F6 90.9(4) . . ?
F3 P1 F1 90.6(4) . . ?
F3 P1 F6 179.4(4) . . ?
F4 P1 F1 179.4(3) . . ?
F4 P1 F2 91.4(4) . . ?
F4 P1 F3 89.9(4) . . ?
F4 P1 F5 88.9(4) . . ?
F4 P1 F6 90.8(4) . . ?
F5 P1 F1 90.8(4) . . ?
F5 P1 F3 91.0(4) . . ?
F5 P1 F6 88.9(4) . . ?
F7 As2 F8 90.2(4) . . ?
F7 As2 F9 88.2(4) . . ?
F7 As2 F11 89.5(4) . . ?
F7 As2 F12 90.9(4) . . ?
F8 As2 F9 89.8(4) . . ?
F10 As2 F7 178.9(4) . . ?
F10 As2 F8 90.3(4) . . ?
F10 As2 F9 90.8(4) . . ?
F10 As2 F11 90.0(4) . . ?
F10 As2 F12 90.1(4) . . ?
F11 As2 F8 178.3(4) . . ?
F11 As2 F9 88.5(4) . . ?
F12 As2 F8 91.2(5) . . ?
F12 As2 F9 178.6(4) . . ?
F12 As2 F11 90.5(4) . . ?
F7 P2 F8 90.2(4) . . ?
F7 P2 F9 88.2(4) . . ?
F7 P2 F11 89.5(4) . . ?
F7 P2 F12 90.9(4) . . ?
F8 P2 F9 89.8(4) . . ?
F10 P2 F7 178.9(4) . . ?
F10 P2 F8 90.3(4) . . ?
F10 P2 F9 90.8(4) . . ?
F10 P2 F11 90.0(4) . . ?
F10 P2 F12 90.1(4) . . ?
F11 P2 F8 178.3(4) . . ?
F11 P2 F9 88.5(4) . . ?
F12 P2 F8 91.2(5) . . ?
F12 P2 F9 178.6(4) . . ?
F12 P2 F11 90.5(4) . . ?
N1 Fe1 N2 80.6(4) . . ?
N1 Fe1 N3 93.0(4) . . ?
N1 Fe1 N6 89.1(4) . . ?
N2 Fe1 N6 96.6(4) . . ?
N3 Fe1 N2 92.1(4) . . ?
N3 Fe1 N6 171.3(4) . . ?
N4 Fe1 N1 173.8(4) . . ?
N4 Fe1 N2 96.0(4) . . ?
N4 Fe1 N3 81.9(4) . . ?
N4 Fe1 N5 92.1(4) . . ?
N4 Fe1 N6 96.5(4) . . ?
N5 Fe1 N1 91.4(4) . . ?
N5 Fe1 N2 171.8(4) . . ?
N5 Fe1 N3 90.3(4) . . ?
N5 Fe1 N6 81.3(4) . . ?
C1 N1 Fe1 141.3(10) . . ?
C3 N1 Fe1 112.7(9) . . ?
C3 N1 C1 105.8(11) . . ?
C4 N2 Fe1 116.7(8) . . ?
C4 N2 C5 116.5(11) . . ?
C5 N2 Fe1 126.8(8) . . ?
C11 N3 Fe1 141.5(9) . . ?
C13 N3 Fe1 111.5(9) . . ?
C13 N3 C11 106.3(11) . . ?
C14 N4 Fe1 116.2(9) . . ?
C14 N4 C15 115.3(12) . . ?
C15 N4 Fe1 128.3(8) . . ?
C21 N5 Fe1 141.5(9) . . ?
C23 N5 Fe1 111.9(9) . . ?
C23 N5 C21 105.4(10) . . ?
C24 N6 Fe1 116.2(9) . . ?
C24 N6 C25 117.4(10) . . ?
C25 N6 Fe1 126.2(7) . . ?
C16 N7 C6 120.3(10) . . ?
C16 N7 C26 119.5(11) . . ?
C26 N7 C6 118.1(10) . . ?
C2 N8 C7 127.5(13) . . ?
C3 N8 C2 106.4(12) . . ?
C3 N8 C7 125.8(11) . . ?
C12 N9 C13 104.3(10) . . ?
C12 N9 C17 125.9(12) . . ?
C13 N9 C17 129.6(12) . . ?
C22 N10 C23 107.0(10) . . ?
C22 N10 C27 127.4(11) . . ?
C23 N10 C27 125.4(12) . . ?
N1 C1 H1 125.7 . . ?
C2 C1 N1 108.7(12) . . ?
C2 C1 H1 125.7 . . ?
N8 C2 H2 126.1 . . ?
C1 C2 N8 107.9(13) . . ?
C1 C2 H2 126.1 . . ?
N1 C3 N8 111.1(11) . . ?
N1 C3 C4 115.9(13) . . ?
N8 C3 C4 133.0(12) . . ?
N2 C4 C3 114.0(12) . . ?
N2 C4 H4 123.0 . . ?
C3 C4 H4 123.0 . . ?
N2 C5 H5A 109.8 . . ?
N2 C5 H5B 109.8 . . ?
N2 C5 C6 109.3(9) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
N7 C6 C5 112.0(10) . . ?
N7 C6 H6A 109.2 . . ?
N7 C6 H6B 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N8 C7 H7A 108.7 . . ?
N8 C7 H7B 108.7 . . ?
N8 C7 C8 114.2(13) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C7 C8 H8A 107.7 . . ?
C7 C8 H8B 107.7 . . ?
H8A C8 H8B 107.1 . . ?
C9 C8 C7 118.6(18) . . ?
C9 C8 H8A 107.7 . . ?
C9 C8 H8B 107.7 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C8 C9 C10 113(2) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11 125.2 . . ?
C12 C11 N3 109.6(13) . . ?
C12 C11 H11 125.2 . . ?
N9 C12 H12 125.5 . . ?
C11 C12 N9 109.0(12) . . ?
C11 C12 H12 125.5 . . ?
N3 C13 N9 110.7(12) . . ?
N3 C13 C14 118.7(11) . . ?
N9 C13 C14 130.2(12) . . ?
N4 C14 C13 111.7(12) . . ?
N4 C14 H14 124.1 . . ?
C13 C14 H14 124.1 . . ?
N4 C15 H15A 109.7 . . ?
N4 C15 H15B 109.7 . . ?
N4 C15 C16 109.7(10) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
N7 C16 C15 111.6(11) . . ?
N7 C16 H16A 109.3 . . ?
N7 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N9 C17 H17A 109.1 . . ?
N9 C17 H17B 109.1 . . ?
N9 C17 C18 112.6(11) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.1(11) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C18 C19 C20 111.0(11) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 H21 124.6 . . ?
C22 C21 N5 110.8(12) . . ?
C22 C21 H21 124.6 . . ?
N10 C22 H22 126.5 . . ?
C21 C22 N10 107.0(12) . . ?
C21 C22 H22 126.5 . . ?
N5 C23 N10 109.9(11) . . ?
N5 C23 C24 117.8(11) . . ?
N10 C23 C24 132.3(12) . . ?
N6 C24 C23 112.4(12) . . ?
N6 C24 H24 123.8 . . ?
C23 C24 H24 123.8 . . ?
N6 C25 H25A 109.3 . . ?
N6 C25 H25B 109.3 . . ?
N6 C25 C26 111.6(10) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
N7 C26 C25 112.1(10) . . ?
N7 C26 H26A 109.2 . . ?
N7 C26 H26B 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
N10 C27 H27A 108.7 . . ?
N10 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 N10 114.1(14) . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C27 C28 H28A 104.0 . . ?
C27 C28 H28B 104.0 . . ?
H28A C28 H28B 105.4 . . ?
C29 C28 C27 133(2) . . ?
C29 C28 H28A 104.0 . . ?
C29 C28 H28B 104.0 . . ?
C28 C29 H29A 106.0 . . ?
C28 C29 H29B 106.0 . . ?
C28 C29 C30 125(2) . . ?
H29A C29 H29B 106.3 . . ?
C30 C29 H29A 106.0 . . ?
C30 C29 H29B 106.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.710
_oxdiff_exptl_absorpt_empirical_full_min 0.519



_publcif_funding_html            
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