# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_Fe3A3Na
_database_code_depnum_ccdc_archive 'CCDC 1567541'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Fe3A3Na             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          29 Note
RESPONSE: Relevant reflections (d > 7.5 A) could not be measured because of beamstop shadow.
;
# Added during the CSD deposition process: Tuesday 08 August 2017 02:18 PM
# end Validation Reply Form


_audit_creation_method           
;
by MiB
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H108 Fe6 N12 O42 P12'
_chemical_formula_weight         2088.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   26.4924(3)
_cell_length_b                   17.3470(2)
_cell_length_c                   27.3768(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.5300(10)
_cell_angle_gamma                90
_cell_volume                     12061.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    35669
_cell_measurement_theta_min      2.9570
_cell_measurement_theta_max      29.8940

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_F_000             4320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.927
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_source                   'Rotating Anode MicroMax-007HF DW 1.2 kW'

_diffrn_standards_number         0
_diffrn_standards_interval_count infinity
_diffrn_standards_decay_%        0(infinity)

_diffrn_measurement_device_type  'AFC11 (Right): Eulerian 3 circle'
_diffrn_measurement_method       'Profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68076
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.692
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             22874
_reflns_number_gt                21697
_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.

 Structure factors included contributions from the .fab file.

 _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       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+40.2703P] 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         22874
_refine_ls_number_parameters     1009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1224
_refine_ls_wR_factor_gt          0.1210
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.08025(2) 0.34584(2) 0.47196(2) 0.01204(9) Uani 1 1 d . . . . .
Fe2 Fe 0.13896(2) 0.53076(2) 0.51608(2) 0.01192(9) Uani 1 1 d . . . . .
Fe3 Fe 0.05743(2) 0.68792(2) 0.54009(2) 0.01273(9) Uani 1 1 d . . . . .
Fe4 Fe 0.36754(2) 0.02603(2) 0.51293(2) 0.01167(9) Uani 1 1 d . . . . .
Fe5 Fe 0.46669(2) 0.17644(2) 0.54939(2) 0.01199(9) Uani 1 1 d . . . . .
Fe6 Fe 0.59929(2) 0.15260(2) 0.54044(2) 0.01205(9) Uani 1 1 d . . . . .
P1 P 0.18822(3) 0.40774(4) 0.45108(3) 0.01274(15) Uani 1 1 d . . . . .
P2 P 0.15016(3) 0.37924(4) 0.59312(3) 0.01323(15) Uani 1 1 d . . . . .
P3 P 0.08455(3) 0.66796(4) 0.43012(3) 0.01306(15) Uani 1 1 d . . . . .
P4 P 0.18669(3) 0.68107(4) 0.58616(3) 0.01400(15) Uani 1 1 d . . . . .
P5 P -0.02875(3) 0.82645(4) 0.52822(3) 0.01457(16) Uani 1 1 d . . . . .
P6 P 0.01343(3) 0.64362(4) 0.63859(3) 0.01382(15) Uani 1 1 d . . . . .
P7 P 0.36141(3) 0.16857(4) 0.59001(3) 0.01405(15) Uani 1 1 d . . . . .
P8 P 0.37633(3) 0.16900(4) 0.43600(3) 0.01315(15) Uani 1 1 d . . . . .
P9 P 0.56977(3) 0.12837(5) 0.64931(3) 0.01475(16) Uani 1 1 d . . . . .
P10 P 0.54304(3) 0.32190(4) 0.54314(3) 0.01421(15) Uani 1 1 d . . . . .
P11 P 0.71955(3) 0.09395(4) 0.55744(3) 0.01361(15) Uani 1 1 d . . . . .
P12 P 0.59951(3) 0.13209(4) 0.41821(3) 0.01330(15) Uani 1 1 d . . . . .
O1 O 0.08446(8) 0.45911(12) 0.47753(8) 0.0138(4) Uani 1 1 d . . . . .
O2 O 0.14791(8) 0.34506(12) 0.45300(8) 0.0148(4) Uani 1 1 d . . . . .
O3 O 0.24220(8) 0.37501(12) 0.45676(8) 0.0166(4) Uani 1 1 d . . . . .
O4 O 0.19069(8) 0.47258(12) 0.48977(8) 0.0150(4) Uani 1 1 d . . . . .
O5 O 0.11856(8) 0.33205(12) 0.54702(8) 0.0154(4) Uani 1 1 d . . . . .
O6 O 0.12907(9) 0.37373(13) 0.63835(8) 0.0198(5) Uani 1 1 d . . . . .
O7 O 0.15894(8) 0.46262(12) 0.57901(8) 0.0155(4) Uani 1 1 d . . . . .
O8 O 0.08369(8) 0.57962(12) 0.54206(8) 0.0139(4) Uani 1 1 d . . . . .
O9 O 0.12234(8) 0.60219(12) 0.45414(8) 0.0148(4) Uani 1 1 d . . . . .
O10 O 0.04369(9) 0.64321(13) 0.38244(9) 0.0207(5) Uani 1 1 d . . . . .
O11 O 0.06132(8) 0.70818(12) 0.46849(8) 0.0168(4) Uani 1 1 d . . . . .
O12 O 0.19042(8) 0.60989(12) 0.55406(8) 0.0155(4) Uani 1 1 d . . . . .
O13 O 0.23026(9) 0.73784(13) 0.59083(9) 0.0216(5) Uani 1 1 d . . . . .
O14 O 0.13243(8) 0.71970(12) 0.56801(9) 0.0185(5) Uani 1 1 d . . . . .
O15 O -0.01391(8) 0.64538(12) 0.50953(8) 0.0145(4) Uani 1 1 d . . . . .
O16 O 0.02607(8) 0.79151(12) 0.53869(9) 0.0176(4) Uani 1 1 d . . . . .
O17 O -0.02854(9) 0.89836(13) 0.55876(9) 0.0228(5) Uani 1 1 d . . . . .
O18 O -0.07055(9) 0.76830(12) 0.53326(9) 0.0203(5) Uani 1 1 d . . . . .
O19 O 0.05249(8) 0.67656(12) 0.61230(8) 0.0163(4) Uani 1 1 d . . . . .
O20 O 0.03081(9) 0.56667(13) 0.66273(9) 0.0214(5) Uani 1 1 d . . . . .
O21 O -0.04336(8) 0.64326(13) 0.60389(8) 0.0171(4) Uani 1 1 d . . . . .
O22 O 0.43931(8) 0.06944(12) 0.54270(8) 0.0135(4) Uani 1 1 d . . . . .
O23 O 0.33764(8) 0.10178(13) 0.55353(8) 0.0160(4) Uani 1 1 d . . . . .
O24 O 0.32195(9) 0.22844(13) 0.59369(9) 0.0221(5) Uani 1 1 d . . . . .
O25 O 0.40896(9) 0.20469(12) 0.57777(8) 0.0178(4) Uani 1 1 d . . . . .
O26 O 0.35008(8) 0.10176(12) 0.45587(8) 0.0155(4) Uani 1 1 d . . . . .
O27 O 0.39131(9) 0.14811(14) 0.38905(9) 0.0226(5) Uani 1 1 d . . . . .
O28 O 0.42132(8) 0.20466(12) 0.47773(8) 0.0157(4) Uani 1 1 d . . . . .
O29 O 0.52187(8) 0.14311(12) 0.51894(8) 0.0134(4) Uani 1 1 d . . . . .
O30 O 0.51268(8) 0.15043(12) 0.62135(8) 0.0165(4) Uani 1 1 d . . . . .
O31 O 0.57460(9) 0.05567(14) 0.68012(9) 0.0222(5) Uani 1 1 d . . . . .
O32 O 0.60577(8) 0.12966(13) 0.61431(8) 0.0169(4) Uani 1 1 d . . . . .
O33 O 0.49477(8) 0.28474(12) 0.55375(8) 0.0167(4) Uani 1 1 d . . . . .
O34 O 0.55797(9) 0.39630(12) 0.57154(9) 0.0200(5) Uani 1 1 d . . . . .
O35 O 0.58980(8) 0.26558(12) 0.55338(8) 0.0164(4) Uani 1 1 d . . . . .
O36 O 0.60008(8) 0.04025(12) 0.52893(8) 0.0136(4) Uani 1 1 d . . . . .
O37 O 0.67777(8) 0.15456(12) 0.55825(8) 0.0168(4) Uani 1 1 d . . . . .
O38 O 0.76978(8) 0.12809(13) 0.55158(9) 0.0190(5) Uani 1 1 d . . . . .
O39 O 0.69927(8) 0.03025(13) 0.51773(8) 0.0171(4) Uani 1 1 d . . . . .
O40 O 0.59746(8) 0.17485(12) 0.46677(8) 0.0152(4) Uani 1 1 d . . . . .
O41 O 0.54843(9) 0.13730(14) 0.37675(9) 0.0237(5) Uani 1 1 d . . . . .
O42 O 0.61871(8) 0.04873(12) 0.42837(8) 0.0160(4) Uani 1 1 d . . . . .
N1 N 0.11179(10) 0.48349(15) 0.37971(10) 0.0162(5) Uani 1 1 d . . . . .
H1A H 0.0993 0.5023 0.3475 0.024 Uiso 1 1 calc R U . . .
H1B H 0.1130 0.5221 0.4025 0.024 Uiso 1 1 calc R U . . .
H1C H 0.0901 0.4455 0.3846 0.024 Uiso 1 1 calc R U . . .
N2 N 0.23340(11) 0.31817(16) 0.56549(11) 0.0200(6) Uani 1 1 d . . . . .
H2A H 0.2652 0.2939 0.5745 0.030 Uiso 1 1 calc R U . . .
H2B H 0.2365 0.3642 0.5506 0.030 Uiso 1 1 calc R U . . .
H2C H 0.2094 0.2882 0.5431 0.030 Uiso 1 1 calc R U . . .
N3 N 0.16836(11) 0.75891(16) 0.46271(11) 0.0209(6) Uani 1 1 d . . . . .
H3A H 0.1901 0.7964 0.4572 0.031 Uiso 1 1 calc R U . . .
H3B H 0.1874 0.7155 0.4742 0.031 Uiso 1 1 calc R U . . .
H3C H 0.1527 0.7754 0.4864 0.031 Uiso 1 1 calc R U . . .
N4 N 0.14934(10) 0.58925(16) 0.64902(10) 0.0180(5) Uani 1 1 d . . . . .
H4A H 0.1511 0.5732 0.6811 0.027 Uiso 1 1 calc R U . . .
H4B H 0.1519 0.5478 0.6295 0.027 Uiso 1 1 calc R U . . .
H4C H 0.1181 0.6136 0.6352 0.027 Uiso 1 1 calc R U . . .
N5 N -0.04716(11) 0.78098(15) 0.43062(10) 0.0194(6) Uani 1 1 d . . . . .
H5A H -0.0571 0.7920 0.3967 0.029 Uiso 1 1 calc R U . . .
H5B H -0.0701 0.7465 0.4375 0.029 Uiso 1 1 calc R U . . .
H5C H -0.0142 0.7604 0.4396 0.029 Uiso 1 1 calc R U . . .
N6 N -0.01433(11) 0.78543(16) 0.66427(11) 0.0208(6) Uani 1 1 d . . . . .
H6A H -0.0197 0.8181 0.6883 0.031 Uiso 1 1 calc R U . . .
H6B H -0.0458 0.7733 0.6417 0.031 Uiso 1 1 calc R U . . .
H6C H 0.0067 0.8087 0.6475 0.031 Uiso 1 1 calc R U . . .
N7 N 0.42804(11) 0.06615(16) 0.64901(10) 0.0203(6) Uani 1 1 d . . . . .
H7A H 0.4431 0.0448 0.6801 0.030 Uiso 1 1 calc R U . . .
H7B H 0.4532 0.0903 0.6379 0.030 Uiso 1 1 calc R U . . .
H7C H 0.4127 0.0285 0.6265 0.030 Uiso 1 1 calc R U . . .
N8 N 0.31242(11) 0.25874(16) 0.47117(11) 0.0222(6) Uani 1 1 d . . . . .
H8A H 0.2853 0.2929 0.4658 0.033 Uiso 1 1 calc R U . . .
H8B H 0.3415 0.2792 0.4937 0.033 Uiso 1 1 calc R U . . .
H8C H 0.3034 0.2142 0.4841 0.033 Uiso 1 1 calc R U . . .
N9 N 0.58000(12) 0.28170(17) 0.66614(11) 0.0249(6) Uani 1 1 d . . . . .
H9AN H 0.5937 0.3220 0.6870 0.037 Uiso 1 1 calc R U . . .
H9BN H 0.5444 0.2866 0.6548 0.037 Uiso 1 1 calc R U . . .
H9CN H 0.5936 0.2815 0.6391 0.037 Uiso 1 1 calc R U . . .
N10 N 0.50802(11) 0.27359(15) 0.44437(10) 0.0173(5) Uani 1 1 d . . . . .
H10A H 0.4991 0.2850 0.4105 0.026 Uiso 1 1 calc R U . . .
H10B H 0.4798 0.2524 0.4522 0.026 Uiso 1 1 calc R U . . .
H10C H 0.5352 0.2395 0.4520 0.026 Uiso 1 1 calc R U . . .
N11 N 0.68839(10) 0.00787(15) 0.62611(10) 0.0169(5) Uani 1 1 d . . . . .
H11A H 0.6964 -0.0177 0.6564 0.025 Uiso 1 1 calc R U . . .
H11B H 0.6762 -0.0262 0.6001 0.025 Uiso 1 1 calc R U . . .
H11C H 0.6632 0.0438 0.6254 0.025 Uiso 1 1 calc R U . . .
N12 N 0.70008(10) 0.18163(15) 0.44117(10) 0.0173(5) Uani 1 1 d . . . . .
H12A H 0.7273 0.2010 0.4309 0.026 Uiso 1 1 calc R U . . .
H12B H 0.7077 0.1325 0.4526 0.026 Uiso 1 1 calc R U . . .
H12C H 0.6950 0.2113 0.4667 0.026 Uiso 1 1 calc R U . . .
C1 C 0.16642(12) 0.45126(18) 0.38718(12) 0.0158(6) Uani 1 1 d . . . . .
C2 C 0.16348(14) 0.3919(2) 0.34569(13) 0.0237(7) Uani 1 1 d . . . . .
H2D H 0.1512 0.4168 0.3123 0.035 Uiso 1 1 calc R U . . .
H2E H 0.1389 0.3509 0.3482 0.035 Uiso 1 1 calc R U . . .
H2F H 0.1985 0.3698 0.3499 0.035 Uiso 1 1 calc R U . . .
C3 C 0.20379(13) 0.5172(2) 0.38362(14) 0.0236(7) Uani 1 1 d . . . . .
H3D H 0.1906 0.5431 0.3506 0.035 Uiso 1 1 calc R U . . .
H3E H 0.2390 0.4963 0.3868 0.035 Uiso 1 1 calc R U . . .
H3F H 0.2057 0.5542 0.4111 0.035 Uiso 1 1 calc R U . . .
C4 C 0.21538(12) 0.33179(18) 0.61236(12) 0.0161(6) Uani 1 1 d . . . . .
C5 C 0.21150(14) 0.2527(2) 0.63592(14) 0.0267(8) Uani 1 1 d . . . . .
H5D H 0.2462 0.2281 0.6456 0.040 Uiso 1 1 calc R U . . .
H5E H 0.1866 0.2203 0.6110 0.040 Uiso 1 1 calc R U . . .
H5F H 0.1992 0.2591 0.6662 0.040 Uiso 1 1 calc R U . . .
C6 C 0.25650(13) 0.3815(2) 0.64876(14) 0.0280(8) Uani 1 1 d . . . . .
H6D H 0.2895 0.3526 0.6606 0.042 Uiso 1 1 calc R U . . .
H6E H 0.2441 0.3957 0.6780 0.042 Uiso 1 1 calc R U . . .
H6F H 0.2624 0.4283 0.6311 0.042 Uiso 1 1 calc R U . . .
C7 C 0.12647(12) 0.74131(17) 0.41330(12) 0.0159(6) Uani 1 1 d . . . . .
C8 C 0.15372(14) 0.7123(2) 0.37485(14) 0.0246(7) Uani 1 1 d . . . . .
H8D H 0.1762 0.7531 0.3677 0.037 Uiso 1 1 calc R U . . .
H8E H 0.1272 0.6977 0.3433 0.037 Uiso 1 1 calc R U . . .
H8F H 0.1754 0.6672 0.3889 0.037 Uiso 1 1 calc R U . . .
C9 C 0.09610(14) 0.81496(19) 0.39461(14) 0.0242(7) Uani 1 1 d . . . . .
H9A H 0.1199 0.8534 0.3869 0.036 Uiso 1 1 calc R U . . .
H9B H 0.0814 0.8350 0.4211 0.036 Uiso 1 1 calc R U . . .
H9C H 0.0674 0.8040 0.3638 0.036 Uiso 1 1 calc R U . . .
C10 C 0.19403(12) 0.64428(19) 0.65109(12) 0.0179(6) Uani 1 1 d . . . . .
C11 C 0.24519(13) 0.6001(2) 0.67073(13) 0.0239(7) Uani 1 1 d . . . . .
H11D H 0.2486 0.5818 0.7054 0.036 Uiso 1 1 calc R U . . .
H11E H 0.2749 0.6341 0.6710 0.036 Uiso 1 1 calc R U . . .
H11F H 0.2452 0.5559 0.6484 0.036 Uiso 1 1 calc R U . . .
C12 C 0.19034(15) 0.7104(2) 0.68666(14) 0.0295(8) Uani 1 1 d . . . . .
H12D H 0.1911 0.6897 0.7202 0.044 Uiso 1 1 calc R U . . .
H12E H 0.1574 0.7386 0.6725 0.044 Uiso 1 1 calc R U . . .
H12F H 0.2202 0.7454 0.6902 0.044 Uiso 1 1 calc R U . . .
C13 C -0.04732(14) 0.85446(18) 0.46078(13) 0.0213(7) Uani 1 1 d . . . . .
C14 C -0.00654(19) 0.9086(2) 0.45016(15) 0.0358(9) Uani 1 1 d . . . . .
H14A H -0.0141 0.9165 0.4133 0.054 Uiso 1 1 calc R U . . .
H14B H 0.0286 0.8860 0.4634 0.054 Uiso 1 1 calc R U . . .
H14C H -0.0078 0.9583 0.4669 0.054 Uiso 1 1 calc R U . . .
C15 C -0.10204(17) 0.8894(3) 0.44360(16) 0.0421(11) Uani 1 1 d . . . . .
H15A H -0.1106 0.9026 0.4073 0.063 Uiso 1 1 calc R U . . .
H15B H -0.1031 0.9361 0.4634 0.063 Uiso 1 1 calc R U . . .
H15C H -0.1278 0.8521 0.4489 0.063 Uiso 1 1 calc R U . . .
C16 C 0.01202(12) 0.71276(18) 0.68972(12) 0.0173(6) Uani 1 1 d . . . . .
C17 C 0.06690(13) 0.7356(2) 0.72195(14) 0.0266(8) Uani 1 1 d . . . . .
H17A H 0.0640 0.7706 0.7492 0.040 Uiso 1 1 calc R U . . .
H17B H 0.0856 0.7617 0.7004 0.040 Uiso 1 1 calc R U . . .
H17C H 0.0865 0.6894 0.7370 0.040 Uiso 1 1 calc R U . . .
C18 C -0.02062(15) 0.6808(2) 0.72264(13) 0.0258(7) Uani 1 1 d . . . . .
H18A H -0.0210 0.7181 0.7494 0.039 Uiso 1 1 calc R U . . .
H18B H -0.0051 0.6323 0.7382 0.039 Uiso 1 1 calc R U . . .
H18C H -0.0567 0.6716 0.7015 0.039 Uiso 1 1 calc R U . . .
C19 C 0.38691(13) 0.12384(19) 0.65322(12) 0.0197(7) Uani 1 1 d . . . . .
C20 C 0.34393(14) 0.0811(2) 0.66875(13) 0.0248(7) Uani 1 1 d . . . . .
H20A H 0.3589 0.0568 0.7020 0.037 Uiso 1 1 calc R U . . .
H20B H 0.3287 0.0414 0.6433 0.037 Uiso 1 1 calc R U . . .
H20C H 0.3164 0.1175 0.6709 0.037 Uiso 1 1 calc R U . . .
C21 C 0.41463(16) 0.1836(2) 0.69259(14) 0.0307(8) Uani 1 1 d . . . . .
H21A H 0.4299 0.1582 0.7254 0.046 Uiso 1 1 calc R U . . .
H21B H 0.3891 0.2225 0.6963 0.046 Uiso 1 1 calc R U . . .
H21C H 0.4426 0.2085 0.6814 0.046 Uiso 1 1 calc R U . . .
C22 C 0.32420(12) 0.24214(17) 0.42120(12) 0.0162(6) Uani 1 1 d . . . . .
C23 C 0.27431(13) 0.2119(2) 0.38414(14) 0.0258(7) Uani 1 1 d . . . . .
H23A H 0.2471 0.2519 0.3775 0.039 Uiso 1 1 calc R U . . .
H23B H 0.2620 0.1664 0.3988 0.039 Uiso 1 1 calc R U . . .
H23C H 0.2815 0.1976 0.3521 0.039 Uiso 1 1 calc R U . . .
C24 C 0.34144(13) 0.31696(19) 0.40181(13) 0.0220(7) Uani 1 1 d . . . . .
H24A H 0.3125 0.3543 0.3951 0.033 Uiso 1 1 calc R U . . .
H24B H 0.3509 0.3069 0.3703 0.033 Uiso 1 1 calc R U . . .
H24C H 0.3720 0.3378 0.4276 0.033 Uiso 1 1 calc R U . . .
C25 C 0.59388(13) 0.20719(19) 0.69529(12) 0.0211(7) Uani 1 1 d . . . . .
C26 C 0.56763(17) 0.2054(2) 0.73790(14) 0.0331(9) Uani 1 1 d . . . . .
H26A H 0.5777 0.2515 0.7591 0.050 Uiso 1 1 calc R U . . .
H26B H 0.5790 0.1593 0.7588 0.050 Uiso 1 1 calc R U . . .
H26C H 0.5293 0.2044 0.7232 0.050 Uiso 1 1 calc R U . . .
C27 C 0.65337(15) 0.2065(2) 0.71714(16) 0.0353(9) Uani 1 1 d . . . . .
H27A H 0.6640 0.2455 0.7440 0.053 Uiso 1 1 calc R U . . .
H27B H 0.6697 0.2180 0.6901 0.053 Uiso 1 1 calc R U . . .
H27C H 0.6648 0.1555 0.7315 0.053 Uiso 1 1 calc R U . . .
C28 C 0.52442(13) 0.34643(17) 0.47497(12) 0.0178(6) Uani 1 1 d . . . . .
C29 C 0.47798(15) 0.4015(2) 0.46046(14) 0.0290(8) Uani 1 1 d . . . . .
H29A H 0.4679 0.4106 0.4236 0.044 Uiso 1 1 calc R U . . .
H29B H 0.4879 0.4506 0.4784 0.044 Uiso 1 1 calc R U . . .
H29C H 0.4482 0.3790 0.4700 0.044 Uiso 1 1 calc R U . . .
C30 C 0.57236(15) 0.3805(2) 0.46219(14) 0.0286(8) Uani 1 1 d . . . . .
H30A H 0.5639 0.3892 0.4254 0.043 Uiso 1 1 calc R U . . .
H30B H 0.6020 0.3445 0.4728 0.043 Uiso 1 1 calc R U . . .
H30C H 0.5819 0.4295 0.4802 0.043 Uiso 1 1 calc R U . . .
C31 C 0.73722(12) 0.04725(18) 0.62016(12) 0.0173(6) Uani 1 1 d . . . . .
C32 C 0.75554(14) 0.1056(2) 0.66314(13) 0.0250(7) Uani 1 1 d . . . . .
H32A H 0.7615 0.0794 0.6960 0.037 Uiso 1 1 calc R U . . .
H32B H 0.7285 0.1454 0.6599 0.037 Uiso 1 1 calc R U . . .
H32C H 0.7884 0.1296 0.6612 0.037 Uiso 1 1 calc R U . . .
C33 C 0.77958(13) -0.0136(2) 0.62305(14) 0.0245(7) Uani 1 1 d . . . . .
H33A H 0.7853 -0.0431 0.6547 0.037 Uiso 1 1 calc R U . . .
H33B H 0.8125 0.0117 0.6224 0.037 Uiso 1 1 calc R U . . .
H33C H 0.7681 -0.0486 0.5939 0.037 Uiso 1 1 calc R U . . .
C34 C 0.65068(12) 0.18174(18) 0.39677(12) 0.0160(6) Uani 1 1 d . . . . .
C35 C 0.63637(14) 0.26522(19) 0.38269(13) 0.0231(7) Uani 1 1 d . . . . .
H35A H 0.6645 0.2895 0.3713 0.035 Uiso 1 1 calc R U . . .
H35B H 0.6321 0.2928 0.4125 0.035 Uiso 1 1 calc R U . . .
H35C H 0.6033 0.2672 0.3552 0.035 Uiso 1 1 calc R U . . .
C36 C 0.66305(14) 0.1390(2) 0.35304(13) 0.0246(7) Uani 1 1 d . . . . .
H36A H 0.6893 0.1680 0.3416 0.037 Uiso 1 1 calc R U . . .
H36B H 0.6308 0.1337 0.3248 0.037 Uiso 1 1 calc R U . . .
H36C H 0.6770 0.0878 0.3646 0.037 Uiso 1 1 calc R U . . .


_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
Fe1 O15 1.969(2) 3_566 ?
Fe1 O1 1.972(2) . ?
Fe1 O18 1.996(2) 3_566 ?
Fe1 O2 2.003(2) . ?
Fe1 O5 2.030(2) . ?
Fe1 O21 2.037(2) 3_566 ?
Fe2 O1 1.969(2) . ?
Fe2 O8 1.990(2) . ?
Fe2 O4 1.994(2) . ?
Fe2 O12 2.004(2) . ?
Fe2 O7 2.031(2) . ?
Fe2 O9 2.044(2) . ?
Fe3 O16 1.975(2) . ?
Fe3 O15 1.979(2) . ?
Fe3 O14 1.993(2) . ?
Fe3 O8 1.999(2) . ?
Fe3 O11 2.023(2) . ?
Fe3 O19 2.028(2) . ?
Fe4 O36 1.983(2) 3_656 ?
Fe4 O39 1.986(2) 3_656 ?
Fe4 O22 1.991(2) . ?
Fe4 O26 1.992(2) . ?
Fe4 O42 2.016(2) 3_656 ?
Fe4 O23 2.022(2) . ?
Fe5 O25 1.965(2) . ?
Fe5 O29 1.965(2) . ?
Fe5 O22 1.982(2) . ?
Fe5 O33 2.012(2) . ?
Fe5 O28 2.047(2) . ?
Fe5 O30 2.050(2) . ?
Fe6 O29 1.973(2) . ?
Fe6 O36 1.975(2) . ?
Fe6 O37 1.996(2) . ?
Fe6 O32 2.020(2) . ?
Fe6 O35 2.020(2) . ?
Fe6 O40 2.040(2) . ?
P1 O3 1.505(2) . ?
P1 O4 1.533(2) . ?
P1 O2 1.535(2) . ?
P1 C1 1.841(3) . ?
P2 O6 1.499(2) . ?
P2 O7 1.532(2) . ?
P2 O5 1.537(2) . ?
P2 C4 1.850(3) . ?
P3 O10 1.502(2) . ?
P3 O11 1.529(2) . ?
P3 O9 1.537(2) . ?
P3 C7 1.832(3) . ?
P4 O13 1.495(2) . ?
P4 O14 1.535(2) . ?
P4 O12 1.535(2) . ?
P4 C10 1.846(3) . ?
P5 O17 1.501(2) . ?
P5 O16 1.524(2) . ?
P5 O18 1.533(2) . ?
P5 C13 1.836(3) . ?
P6 O20 1.503(2) . ?
P6 O19 1.529(2) . ?
P6 O21 1.534(2) . ?
P6 C16 1.852(3) . ?
P7 O24 1.497(2) . ?
P7 O25 1.527(2) . ?
P7 O23 1.542(2) . ?
P7 C19 1.840(3) . ?
P8 O27 1.494(2) . ?
P8 O28 1.528(2) . ?
P8 O26 1.535(2) . ?
P8 C22 1.834(3) . ?
P9 O31 1.502(2) . ?
P9 O32 1.532(2) . ?
P9 O30 1.537(2) . ?
P9 C25 1.845(3) . ?
P10 O34 1.501(2) . ?
P10 O33 1.532(2) . ?
P10 O35 1.539(2) . ?
P10 C28 1.839(3) . ?
P11 O38 1.506(2) . ?
P11 O37 1.531(2) . ?
P11 O39 1.536(2) . ?
P11 C31 1.835(3) . ?
P12 O41 1.501(2) . ?
P12 O42 1.532(2) . ?
P12 O40 1.537(2) . ?
P12 C34 1.837(3) . ?
O15 Fe1 1.969(2) 3_566 ?
O18 Fe1 1.996(2) 3_566 ?
O21 Fe1 2.037(2) 3_566 ?
O36 Fe4 1.982(2) 3_656 ?
O39 Fe4 1.986(2) 3_656 ?
O42 Fe4 2.016(2) 3_656 ?
N1 C1 1.510(4) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N2 C4 1.510(4) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N3 C7 1.517(4) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N4 C10 1.509(4) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N5 C13 1.519(4) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
N6 C16 1.512(4) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
N7 C19 1.508(4) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 H7C 0.9100 . ?
N8 C22 1.515(4) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 H8C 0.9100 . ?
N9 C25 1.509(4) . ?
N9 H9AN 0.9100 . ?
N9 H9BN 0.9100 . ?
N9 H9CN 0.9100 . ?
N10 C28 1.510(4) . ?
N10 H10A 0.9100 . ?
N10 H10B 0.9100 . ?
N10 H10C 0.9100 . ?
N11 C31 1.512(4) . ?
N11 H11A 0.9100 . ?
N11 H11B 0.9100 . ?
N11 H11C 0.9100 . ?
N12 C34 1.512(4) . ?
N12 H12A 0.9100 . ?
N12 H12B 0.9100 . ?
N12 H12C 0.9100 . ?
C1 C2 1.518(4) . ?
C1 C3 1.534(4) . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C2 H2F 0.9800 . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
C3 H3F 0.9800 . ?
C4 C6 1.519(4) . ?
C4 C5 1.532(5) . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
C5 H5F 0.9800 . ?
C6 H6D 0.9800 . ?
C6 H6E 0.9800 . ?
C6 H6F 0.9800 . ?
C7 C9 1.519(4) . ?
C7 C8 1.522(5) . ?
C8 H8D 0.9800 . ?
C8 H8E 0.9800 . ?
C8 H8F 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.516(4) . ?
C10 C12 1.526(4) . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 C15 1.518(5) . ?
C13 C14 1.521(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.520(5) . ?
C16 C17 1.523(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.517(5) . ?
C19 C21 1.525(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.513(4) . ?
C22 C24 1.521(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.518(5) . ?
C25 C26 1.519(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.519(5) . ?
C28 C30 1.528(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.523(4) . ?
C31 C33 1.527(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.519(4) . ?
C34 C36 1.521(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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
O15 Fe1 O1 86.45(9) 3_566 . ?
O15 Fe1 O18 89.37(9) 3_566 3_566 ?
O1 Fe1 O18 175.76(9) . 3_566 ?
O15 Fe1 O2 175.95(9) 3_566 . ?
O1 Fe1 O2 89.52(9) . . ?
O18 Fe1 O2 94.66(9) 3_566 . ?
O15 Fe1 O5 88.54(9) 3_566 . ?
O1 Fe1 O5 92.18(9) . . ?
O18 Fe1 O5 88.44(9) 3_566 . ?
O2 Fe1 O5 92.01(9) . . ?
O15 Fe1 O21 92.90(9) 3_566 3_566 ?
O1 Fe1 O21 89.23(9) . 3_566 ?
O18 Fe1 O21 90.25(10) 3_566 3_566 ?
O2 Fe1 O21 86.65(9) . 3_566 ?
O5 Fe1 O21 178.04(9) . 3_566 ?
O1 Fe2 O8 87.63(9) . . ?
O1 Fe2 O4 87.79(9) . . ?
O8 Fe2 O4 174.66(9) . . ?
O1 Fe2 O12 175.76(9) . . ?
O8 Fe2 O12 89.08(9) . . ?
O4 Fe2 O12 95.63(9) . . ?
O1 Fe2 O7 93.53(9) . . ?
O8 Fe2 O7 89.16(9) . . ?
O4 Fe2 O7 88.39(9) . . ?
O12 Fe2 O7 89.08(9) . . ?
O1 Fe2 O9 89.20(9) . . ?
O8 Fe2 O9 91.81(9) . . ?
O4 Fe2 O9 90.86(9) . . ?
O12 Fe2 O9 88.24(9) . . ?
O7 Fe2 O9 177.14(9) . . ?
O16 Fe3 O15 89.16(9) . . ?
O16 Fe3 O14 97.10(9) . . ?
O15 Fe3 O14 173.33(9) . . ?
O16 Fe3 O8 175.37(9) . . ?
O15 Fe3 O8 86.80(9) . . ?
O14 Fe3 O8 87.03(9) . . ?
O16 Fe3 O11 87.72(9) . . ?
O15 Fe3 O11 87.75(9) . . ?
O14 Fe3 O11 90.20(9) . . ?
O8 Fe3 O11 94.36(9) . . ?
O16 Fe3 O19 87.93(9) . . ?
O15 Fe3 O19 93.28(9) . . ?
O14 Fe3 O19 89.25(9) . . ?
O8 Fe3 O19 90.05(9) . . ?
O11 Fe3 O19 175.52(9) . . ?
O36 Fe4 O39 87.18(9) 3_656 3_656 ?
O36 Fe4 O22 86.34(9) 3_656 . ?
O39 Fe4 O22 172.40(9) 3_656 . ?
O36 Fe4 O26 88.36(9) 3_656 . ?
O39 Fe4 O26 90.72(9) 3_656 . ?
O22 Fe4 O26 93.05(9) . . ?
O36 Fe4 O42 94.47(9) 3_656 3_656 ?
O39 Fe4 O42 87.58(9) 3_656 3_656 ?
O22 Fe4 O42 88.97(9) . 3_656 ?
O26 Fe4 O42 176.62(9) . 3_656 ?
O36 Fe4 O23 174.87(9) 3_656 . ?
O39 Fe4 O23 96.34(9) 3_656 . ?
O22 Fe4 O23 90.40(9) . . ?
O26 Fe4 O23 87.86(9) . . ?
O42 Fe4 O23 89.42(9) 3_656 . ?
O25 Fe5 O29 176.62(9) . . ?
O25 Fe5 O22 87.96(9) . . ?
O29 Fe5 O22 88.97(9) . . ?
O25 Fe5 O33 93.44(9) . . ?
O29 Fe5 O33 89.59(9) . . ?
O22 Fe5 O33 178.03(9) . . ?
O25 Fe5 O28 90.49(9) . . ?
O29 Fe5 O28 88.20(9) . . ?
O22 Fe5 O28 92.05(8) . . ?
O33 Fe5 O28 86.56(9) . . ?
O25 Fe5 O30 89.52(9) . . ?
O29 Fe5 O30 91.86(9) . . ?
O22 Fe5 O30 89.11(9) . . ?
O33 Fe5 O30 92.28(9) . . ?
O28 Fe5 O30 178.84(9) . . ?
O29 Fe6 O36 85.83(9) . . ?
O29 Fe6 O37 175.07(9) . . ?
O36 Fe6 O37 89.90(9) . . ?
O29 Fe6 O32 93.85(9) . . ?
O36 Fe6 O32 87.92(9) . . ?
O37 Fe6 O32 88.45(9) . . ?
O29 Fe6 O35 87.86(9) . . ?
O36 Fe6 O35 173.09(9) . . ?
O37 Fe6 O35 96.52(9) . . ?
O32 Fe6 O35 89.71(9) . . ?
O29 Fe6 O40 89.46(9) . . ?
O36 Fe6 O40 91.56(9) . . ?
O37 Fe6 O40 88.19(9) . . ?
O32 Fe6 O40 176.60(9) . . ?
O35 Fe6 O40 91.19(9) . . ?
O3 P1 O4 110.65(12) . . ?
O3 P1 O2 112.27(12) . . ?
O4 P1 O2 112.91(12) . . ?
O3 P1 C1 106.54(13) . . ?
O4 P1 C1 107.21(13) . . ?
O2 P1 C1 106.84(13) . . ?
O6 P2 O7 112.80(13) . . ?
O6 P2 O5 113.60(13) . . ?
O7 P2 O5 112.45(12) . . ?
O6 P2 C4 105.89(14) . . ?
O7 P2 C4 107.18(13) . . ?
O5 P2 C4 104.08(13) . . ?
O10 P3 O11 113.33(13) . . ?
O10 P3 O9 112.36(13) . . ?
O11 P3 O9 112.67(12) . . ?
O10 P3 C7 108.59(14) . . ?
O11 P3 C7 104.31(13) . . ?
O9 P3 C7 104.80(13) . . ?
O13 P4 O14 111.68(13) . . ?
O13 P4 O12 113.89(13) . . ?
O14 P4 O12 111.89(12) . . ?
O13 P4 C10 106.15(14) . . ?
O14 P4 C10 107.15(14) . . ?
O12 P4 C10 105.47(14) . . ?
O17 P5 O16 111.93(13) . . ?
O17 P5 O18 112.65(13) . . ?
O16 P5 O18 113.31(13) . . ?
O17 P5 C13 107.32(14) . . ?
O16 P5 C13 105.23(14) . . ?
O18 P5 C13 105.72(15) . . ?
O20 P6 O19 112.04(13) . . ?
O20 P6 O21 113.12(13) . . ?
O19 P6 O21 112.69(12) . . ?
O20 P6 C16 108.21(14) . . ?
O19 P6 C16 106.00(13) . . ?
O21 P6 C16 104.11(13) . . ?
O24 P7 O25 111.44(13) . . ?
O24 P7 O23 113.60(13) . . ?
O25 P7 O23 112.10(12) . . ?
O24 P7 C19 107.80(14) . . ?
O25 P7 C19 105.93(14) . . ?
O23 P7 C19 105.37(14) . . ?
O27 P8 O28 113.57(13) . . ?
O27 P8 O26 112.27(13) . . ?
O28 P8 O26 112.24(12) . . ?
O27 P8 C22 110.22(14) . . ?
O28 P8 C22 105.27(13) . . ?
O26 P8 C22 102.44(13) . . ?
O31 P9 O32 113.24(13) . . ?
O31 P9 O30 113.79(13) . . ?
O32 P9 O30 112.60(12) . . ?
O31 P9 C25 106.35(15) . . ?
O32 P9 C25 105.04(14) . . ?
O30 P9 C25 104.83(14) . . ?
O34 P10 O33 112.01(13) . . ?
O34 P10 O35 111.82(13) . . ?
O33 P10 O35 111.73(12) . . ?
O34 P10 C28 106.37(14) . . ?
O33 P10 C28 107.00(14) . . ?
O35 P10 C28 107.54(14) . . ?
O38 P11 O37 113.31(12) . . ?
O38 P11 O39 110.44(13) . . ?
O37 P11 O39 113.30(12) . . ?
O38 P11 C31 105.98(14) . . ?
O37 P11 C31 106.41(14) . . ?
O39 P11 C31 106.83(14) . . ?
O41 P12 O42 112.06(13) . . ?
O41 P12 O40 112.26(13) . . ?
O42 P12 O40 112.96(12) . . ?
O41 P12 C34 108.57(14) . . ?
O42 P12 C34 105.28(13) . . ?
O40 P12 C34 105.12(13) . . ?
Fe2 O1 Fe1 133.43(11) . . ?
P1 O2 Fe1 133.36(13) . . ?
P1 O4 Fe2 136.21(13) . . ?
P2 O5 Fe1 140.08(13) . . ?
P2 O7 Fe2 137.88(13) . . ?
Fe2 O8 Fe3 132.57(11) . . ?
P3 O9 Fe2 139.93(13) . . ?
P3 O11 Fe3 136.73(13) . . ?
P4 O12 Fe2 134.65(13) . . ?
P4 O14 Fe3 138.00(14) . . ?
Fe1 O15 Fe3 132.64(11) 3_566 . ?
P5 O16 Fe3 137.60(13) . . ?
P5 O18 Fe1 136.69(14) . 3_566 ?
P6 O19 Fe3 137.32(13) . . ?
P6 O21 Fe1 137.12(14) . 3_566 ?
Fe5 O22 Fe4 132.34(11) . . ?
P7 O23 Fe4 133.83(13) . . ?
P7 O25 Fe5 140.19(14) . . ?
P8 O26 Fe4 138.73(13) . . ?
P8 O28 Fe5 137.75(13) . . ?
Fe5 O29 Fe6 133.21(11) . . ?
P9 O30 Fe5 139.92(13) . . ?
P9 O32 Fe6 137.58(13) . . ?
P10 O33 Fe5 134.14(13) . . ?
P10 O35 Fe6 135.86(13) . . ?
Fe6 O36 Fe4 133.67(11) . 3_656 ?
P11 O37 Fe6 133.76(13) . . ?
P11 O39 Fe4 137.98(14) . 3_656 ?
P12 O40 Fe6 140.09(13) . . ?
P12 O42 Fe4 136.66(13) . 3_656 ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C4 N2 H2A 109.5 . . ?
C4 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C4 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C7 N3 H3A 109.5 . . ?
C7 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C7 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C10 N4 H4A 109.5 . . ?
C10 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
C10 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C13 N5 H5A 109.5 . . ?
C13 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
C13 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C16 N6 H6A 109.5 . . ?
C16 N6 H6B 109.5 . . ?
H6A N6 H6B 109.5 . . ?
C16 N6 H6C 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C19 N7 H7A 109.5 . . ?
C19 N7 H7B 109.5 . . ?
H7A N7 H7B 109.5 . . ?
C19 N7 H7C 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
C22 N8 H8A 109.5 . . ?
C22 N8 H8B 109.5 . . ?
H8A N8 H8B 109.5 . . ?
C22 N8 H8C 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?
C25 N9 H9AN 109.5 . . ?
C25 N9 H9BN 109.5 . . ?
H9AN N9 H9BN 109.5 . . ?
C25 N9 H9CN 109.5 . . ?
H9AN N9 H9CN 109.5 . . ?
H9BN N9 H9CN 109.5 . . ?
C28 N10 H10A 109.5 . . ?
C28 N10 H10B 109.5 . . ?
H10A N10 H10B 109.5 . . ?
C28 N10 H10C 109.5 . . ?
H10A N10 H10C 109.5 . . ?
H10B N10 H10C 109.5 . . ?
C31 N11 H11A 109.5 . . ?
C31 N11 H11B 109.5 . . ?
H11A N11 H11B 109.5 . . ?
C31 N11 H11C 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
C34 N12 H12A 109.5 . . ?
C34 N12 H12B 109.5 . . ?
H12A N12 H12B 109.5 . . ?
C34 N12 H12C 109.5 . . ?
H12A N12 H12C 109.5 . . ?
H12B N12 H12C 109.5 . . ?
N1 C1 C2 107.8(3) . . ?
N1 C1 C3 109.1(3) . . ?
C2 C1 C3 110.8(3) . . ?
N1 C1 P1 108.1(2) . . ?
C2 C1 P1 111.6(2) . . ?
C3 C1 P1 109.4(2) . . ?
C1 C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
C1 C2 H2F 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
C1 C3 H3D 109.5 . . ?
C1 C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
C1 C3 H3F 109.5 . . ?
H3D C3 H3F 109.5 . . ?
H3E C3 H3F 109.5 . . ?
N2 C4 C6 107.8(3) . . ?
N2 C4 C5 107.0(3) . . ?
C6 C4 C5 110.7(3) . . ?
N2 C4 P2 108.9(2) . . ?
C6 C4 P2 111.8(2) . . ?
C5 C4 P2 110.4(2) . . ?
C4 C5 H5D 109.5 . . ?
C4 C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
C4 C5 H5F 109.5 . . ?
H5D C5 H5F 109.5 . . ?
H5E C5 H5F 109.5 . . ?
C4 C6 H6D 109.5 . . ?
C4 C6 H6E 109.5 . . ?
H6D C6 H6E 109.5 . . ?
C4 C6 H6F 109.5 . . ?
H6D C6 H6F 109.5 . . ?
H6E C6 H6F 109.5 . . ?
N3 C7 C9 108.3(3) . . ?
N3 C7 C8 108.2(3) . . ?
C9 C7 C8 110.8(3) . . ?
N3 C7 P3 104.9(2) . . ?
C9 C7 P3 111.6(2) . . ?
C8 C7 P3 112.6(2) . . ?
C7 C8 H8D 109.5 . . ?
C7 C8 H8E 109.5 . . ?
H8D C8 H8E 109.5 . . ?
C7 C8 H8F 109.5 . . ?
H8D C8 H8F 109.5 . . ?
H8E C8 H8F 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C11 107.8(3) . . ?
N4 C10 C12 107.9(3) . . ?
C11 C10 C12 111.5(3) . . ?
N4 C10 P4 108.4(2) . . ?
C11 C10 P4 110.8(2) . . ?
C12 C10 P4 110.3(2) . . ?
C10 C11 H11D 109.5 . . ?
C10 C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
C10 C11 H11F 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C10 C12 H12D 109.5 . . ?
C10 C12 H12E 109.5 . . ?
H12D C12 H12E 109.5 . . ?
C10 C12 H12F 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C15 C13 N5 108.5(3) . . ?
C15 C13 C14 111.2(3) . . ?
N5 C13 C14 107.6(3) . . ?
C15 C13 P5 112.1(3) . . ?
N5 C13 P5 106.4(2) . . ?
C14 C13 P5 110.7(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 C18 108.1(3) . . ?
N6 C16 C17 106.8(3) . . ?
C18 C16 C17 111.2(3) . . ?
N6 C16 P6 107.3(2) . . ?
C18 C16 P6 110.5(2) . . ?
C17 C16 P6 112.7(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 C20 108.3(3) . . ?
N7 C19 C21 107.0(3) . . ?
C20 C19 C21 112.5(3) . . ?
N7 C19 P7 106.7(2) . . ?
C20 C19 P7 111.4(2) . . ?
C21 C19 P7 110.6(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N8 107.9(3) . . ?
C23 C22 C24 110.7(3) . . ?
N8 C22 C24 108.2(3) . . ?
C23 C22 P8 111.5(2) . . ?
N8 C22 P8 105.5(2) . . ?
C24 C22 P8 112.7(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N9 C25 C27 106.6(3) . . ?
N9 C25 C26 109.1(3) . . ?
C27 C25 C26 110.4(3) . . ?
N9 C25 P9 106.8(2) . . ?
C27 C25 P9 112.4(3) . . ?
C26 C25 P9 111.3(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N10 C28 C29 107.3(3) . . ?
N10 C28 C30 108.8(3) . . ?
C29 C28 C30 111.2(3) . . ?
N10 C28 P10 108.7(2) . . ?
C29 C28 P10 112.0(2) . . ?
C30 C28 P10 108.7(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N11 C31 C32 108.1(3) . . ?
N11 C31 C33 108.7(3) . . ?
C32 C31 C33 110.6(3) . . ?
N11 C31 P11 107.6(2) . . ?
C32 C31 P11 111.7(2) . . ?
C33 C31 P11 110.0(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N12 C34 C35 107.6(3) . . ?
N12 C34 C36 107.5(3) . . ?
C35 C34 C36 111.0(3) . . ?
N12 C34 P12 106.9(2) . . ?
C35 C34 P12 112.0(2) . . ?
C36 C34 P12 111.5(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O2 Fe1 154.96(16) . . . . ?
O4 P1 O2 Fe1 29.0(2) . . . . ?
C1 P1 O2 Fe1 -88.6(2) . . . . ?
O3 P1 O4 Fe2 -166.40(17) . . . . ?
O2 P1 O4 Fe2 -39.6(2) . . . . ?
C1 P1 O4 Fe2 77.8(2) . . . . ?
O6 P2 O5 Fe1 125.3(2) . . . . ?
O7 P2 O5 Fe1 -4.4(3) . . . . ?
C4 P2 O5 Fe1 -120.0(2) . . . . ?
O6 P2 O7 Fe2 -128.12(19) . . . . ?
O5 P2 O7 Fe2 1.9(2) . . . . ?
C4 P2 O7 Fe2 115.7(2) . . . . ?
O10 P3 O9 Fe2 -108.4(2) . . . . ?
O11 P3 O9 Fe2 21.0(2) . . . . ?
C7 P3 O9 Fe2 133.8(2) . . . . ?
O10 P3 O11 Fe3 116.6(2) . . . . ?
O9 P3 O11 Fe3 -12.4(2) . . . . ?
C7 P3 O11 Fe3 -125.5(2) . . . . ?
O13 P4 O12 Fe2 -158.61(17) . . . . ?
O14 P4 O12 Fe2 -30.8(2) . . . . ?
C10 P4 O12 Fe2 85.4(2) . . . . ?
O13 P4 O14 Fe3 165.45(19) . . . . ?
O12 P4 O14 Fe3 36.4(3) . . . . ?
C10 P4 O14 Fe3 -78.7(2) . . . . ?
O17 P5 O16 Fe3 148.71(19) . . . . ?
O18 P5 O16 Fe3 20.0(3) . . . . ?
C13 P5 O16 Fe3 -95.0(2) . . . . ?
O17 P5 O18 Fe1 -153.0(2) . . . 3_566 ?
O16 P5 O18 Fe1 -24.6(3) . . . 3_566 ?
C13 P5 O18 Fe1 90.1(2) . . . 3_566 ?
O20 P6 O19 Fe3 103.1(2) . . . . ?
O21 P6 O19 Fe3 -25.8(2) . . . . ?
C16 P6 O19 Fe3 -139.06(19) . . . . ?
O20 P6 O21 Fe1 -112.7(2) . . . 3_566 ?
O19 P6 O21 Fe1 15.7(2) . . . 3_566 ?
C16 P6 O21 Fe1 130.1(2) . . . 3_566 ?
O24 P7 O23 Fe4 155.27(17) . . . . ?
O25 P7 O23 Fe4 27.8(2) . . . . ?
C19 P7 O23 Fe4 -86.9(2) . . . . ?
O24 P7 O25 Fe5 -158.9(2) . . . . ?
O23 P7 O25 Fe5 -30.3(3) . . . . ?
C19 P7 O25 Fe5 84.1(2) . . . . ?
O27 P8 O26 Fe4 106.2(2) . . . . ?
O28 P8 O26 Fe4 -23.1(2) . . . . ?
C22 P8 O26 Fe4 -135.6(2) . . . . ?
O27 P8 O28 Fe5 -113.3(2) . . . . ?
O26 P8 O28 Fe5 15.4(2) . . . . ?
C22 P8 O28 Fe5 126.1(2) . . . . ?
O31 P9 O30 Fe5 -126.2(2) . . . . ?
O32 P9 O30 Fe5 4.4(3) . . . . ?
C25 P9 O30 Fe5 118.0(2) . . . . ?
O31 P9 O32 Fe6 130.87(19) . . . . ?
O30 P9 O32 Fe6 0.0(2) . . . . ?
C25 P9 O32 Fe6 -113.5(2) . . . . ?
O34 P10 O33 Fe5 -156.78(17) . . . . ?
O35 P10 O33 Fe5 -30.4(2) . . . . ?
C28 P10 O33 Fe5 87.0(2) . . . . ?
O34 P10 O35 Fe6 167.42(17) . . . . ?
O33 P10 O35 Fe6 41.0(2) . . . . ?
C28 P10 O35 Fe6 -76.2(2) . . . . ?
O38 P11 O37 Fe6 154.23(17) . . . . ?
O39 P11 O37 Fe6 27.4(2) . . . . ?
C31 P11 O37 Fe6 -89.7(2) . . . . ?
O38 P11 O39 Fe4 -162.11(18) . . . 3_656 ?
O37 P11 O39 Fe4 -33.8(2) . . . 3_656 ?
C31 P11 O39 Fe4 83.1(2) . . . 3_656 ?
O41 P12 O40 Fe6 112.9(2) . . . . ?
O42 P12 O40 Fe6 -15.0(2) . . . . ?
C34 P12 O40 Fe6 -129.3(2) . . . . ?
O41 P12 O42 Fe4 -116.9(2) . . . 3_656 ?
O40 P12 O42 Fe4 11.1(2) . . . 3_656 ?
C34 P12 O42 Fe4 125.26(19) . . . 3_656 ?
O3 P1 C1 N1 178.95(19) . . . . ?
O4 P1 C1 N1 -62.5(2) . . . . ?
O2 P1 C1 N1 58.8(2) . . . . ?
O3 P1 C1 C2 60.5(3) . . . . ?
O4 P1 C1 C2 179.0(2) . . . . ?
O2 P1 C1 C2 -59.7(2) . . . . ?
O3 P1 C1 C3 -62.4(2) . . . . ?
O4 P1 C1 C3 56.1(2) . . . . ?
O2 P1 C1 C3 177.4(2) . . . . ?
O6 P2 C4 N2 166.7(2) . . . . ?
O7 P2 C4 N2 -72.7(2) . . . . ?
O5 P2 C4 N2 46.7(2) . . . . ?
O6 P2 C4 C6 -74.3(3) . . . . ?
O7 P2 C4 C6 46.3(3) . . . . ?
O5 P2 C4 C6 165.6(2) . . . . ?
O6 P2 C4 C5 49.5(3) . . . . ?
O7 P2 C4 C5 170.1(2) . . . . ?
O5 P2 C4 C5 -70.6(2) . . . . ?
O10 P3 C7 N3 -176.41(19) . . . . ?
O11 P3 C7 N3 62.5(2) . . . . ?
O9 P3 C7 N3 -56.2(2) . . . . ?
O10 P3 C7 C9 66.5(3) . . . . ?
O11 P3 C7 C9 -54.6(3) . . . . ?
O9 P3 C7 C9 -173.2(2) . . . . ?
O10 P3 C7 C8 -58.9(3) . . . . ?
O11 P3 C7 C8 180.0(2) . . . . ?
O9 P3 C7 C8 61.4(2) . . . . ?
O13 P4 C10 N4 177.4(2) . . . . ?
O14 P4 C10 N4 57.9(2) . . . . ?
O12 P4 C10 N4 -61.4(2) . . . . ?
O13 P4 C10 C11 -64.5(3) . . . . ?
O14 P4 C10 C11 176.1(2) . . . . ?
O12 P4 C10 C11 56.7(2) . . . . ?
O13 P4 C10 C12 59.4(3) . . . . ?
O14 P4 C10 C12 -60.0(3) . . . . ?
O12 P4 C10 C12 -179.4(2) . . . . ?
O17 P5 C13 C15 -61.7(3) . . . . ?
O16 P5 C13 C15 179.0(3) . . . . ?
O18 P5 C13 C15 58.8(3) . . . . ?
O17 P5 C13 N5 179.9(2) . . . . ?
O16 P5 C13 N5 60.5(2) . . . . ?
O18 P5 C13 N5 -59.7(2) . . . . ?
O17 P5 C13 C14 63.2(3) . . . . ?
O16 P5 C13 C14 -56.2(3) . . . . ?
O18 P5 C13 C14 -176.4(2) . . . . ?
O20 P6 C16 N6 -170.4(2) . . . . ?
O19 P6 C16 N6 69.3(2) . . . . ?
O21 P6 C16 N6 -49.8(2) . . . . ?
O20 P6 C16 C18 -52.7(3) . . . . ?
O19 P6 C16 C18 -173.1(2) . . . . ?
O21 P6 C16 C18 67.9(2) . . . . ?
O20 P6 C16 C17 72.3(3) . . . . ?
O19 P6 C16 C17 -48.0(3) . . . . ?
O21 P6 C16 C17 -167.1(2) . . . . ?
O24 P7 C19 N7 -177.8(2) . . . . ?
O25 P7 C19 N7 -58.4(2) . . . . ?
O23 P7 C19 N7 60.6(2) . . . . ?
O24 P7 C19 C20 64.2(3) . . . . ?
O25 P7 C19 C20 -176.4(2) . . . . ?
O23 P7 C19 C20 -57.4(3) . . . . ?
O24 P7 C19 C21 -61.8(3) . . . . ?
O25 P7 C19 C21 57.6(3) . . . . ?
O23 P7 C19 C21 176.6(2) . . . . ?
O27 P8 C22 C23 63.3(3) . . . . ?
O28 P8 C22 C23 -173.9(2) . . . . ?
O26 P8 C22 C23 -56.4(3) . . . . ?
O27 P8 C22 N8 -179.9(2) . . . . ?
O28 P8 C22 N8 -57.1(2) . . . . ?
O26 P8 C22 N8 60.5(2) . . . . ?
O27 P8 C22 C24 -62.0(3) . . . . ?
O28 P8 C22 C24 60.8(3) . . . . ?
O26 P8 C22 C24 178.3(2) . . . . ?
O31 P9 C25 N9 -169.7(2) . . . . ?
O32 P9 C25 N9 70.0(2) . . . . ?
O30 P9 C25 N9 -48.9(2) . . . . ?
O31 P9 C25 C27 73.7(3) . . . . ?
O32 P9 C25 C27 -46.6(3) . . . . ?
O30 P9 C25 C27 -165.5(3) . . . . ?
O31 P9 C25 C26 -50.7(3) . . . . ?
O32 P9 C25 C26 -171.0(3) . . . . ?
O30 P9 C25 C26 70.1(3) . . . . ?
O34 P10 C28 N10 -179.0(2) . . . . ?
O33 P10 C28 N10 -59.1(2) . . . . ?
O35 P10 C28 N10 61.1(2) . . . . ?
O34 P10 C28 C29 -60.6(3) . . . . ?
O33 P10 C28 C29 59.3(3) . . . . ?
O35 P10 C28 C29 179.5(2) . . . . ?
O34 P10 C28 C30 62.6(3) . . . . ?
O33 P10 C28 C30 -177.5(2) . . . . ?
O35 P10 C28 C30 -57.3(3) . . . . ?
O38 P11 C31 N11 -176.50(19) . . . . ?
O37 P11 C31 N11 62.6(2) . . . . ?
O39 P11 C31 N11 -58.7(2) . . . . ?
O38 P11 C31 C32 65.0(3) . . . . ?
O37 P11 C31 C32 -55.9(3) . . . . ?
O39 P11 C31 C32 -177.2(2) . . . . ?
O38 P11 C31 C33 -58.3(2) . . . . ?
O37 P11 C31 C33 -179.1(2) . . . . ?
O39 P11 C31 C33 59.5(2) . . . . ?
O41 P12 C34 N12 174.88(19) . . . . ?
O42 P12 C34 N12 -64.9(2) . . . . ?
O40 P12 C34 N12 54.6(2) . . . . ?
O41 P12 C34 C35 57.3(3) . . . . ?
O42 P12 C34 C35 177.5(2) . . . . ?
O40 P12 C34 C35 -63.0(2) . . . . ?
O41 P12 C34 C36 -67.8(3) . . . . ?
O42 P12 C34 C36 52.3(3) . . . . ?
O40 P12 C34 C36 171.8(2) . . . . ?

_refine_diff_density_max         0.875
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.098



