# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1583278'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-02-08 downloaded from the CCDC.
;
_audit_creation_date             2018-01-12
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.12.08 svn.r3473 for OlexSys, GUI svn.r5433)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H69 Fe K O6 P4, C4 H10 O'
_chemical_formula_sum            'C61 H79 Fe K O7 P4'
_chemical_formula_weight         1143.07
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   17.36501(15)
_cell_length_b                   16.04859(13)
_cell_length_c                   22.20094(18)
_cell_angle_alpha                90
_cell_angle_beta                 100.9516(8)
_cell_angle_gamma                90
_cell_volume                     6074.36(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21184
_cell_measurement_temperature    122.8(1)
_cell_measurement_theta_max      66.4930
_cell_measurement_theta_min      3.7620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.989
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.107
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44698
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.718
_diffrn_reflns_theta_min         3.420
_diffrn_ambient_temperature      122.8(6)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9843
_reflns_number_total             10689
_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.
;
_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         0.257
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         10689
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+2.2054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0738
_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
 C3AA-C1A \\sim C2AA-C1A \\sim C3AA-C19 \\sim C2AA-C15 \\sim C16-C15 \\sim
C17-C16 \\sim C17-C18 \\sim C18-
 C19
 with sigma of 0.02
3. Restrained planarity
 C14, C15, C16, C17, C18, C19
 with sigma of 0.1
 C1A, C2AA, C3AA, C14, C15, C19
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C2AA \\sim C3AA \\sim C16 \\sim C18: within 1.7A with sigma of 0.001 and sigma
for terminal atoms of 0.002
5. Others
 Sof(C3AA)=Sof(H3AA)=Sof(H19A)=1-FVAR(1)
 Sof(C18)=Sof(H18)=Sof(H19)=FVAR(1)
 Fixed Sof: C1A(0.5) C2AA(0.5) H2AA(0.5) H15(0.5) H15A(0.5) C16(0.5) H16(0.5)
 C17(0.5) C20(0.5) H20A(0.5) H20B(0.5) C20A(0.5) H20C(0.5) H20D(0.5) C21(0.5)
 H21A(0.5) H21B(0.5) H21C(0.5) C21A(0.5) H21D(0.5) H21E(0.5) H21F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C20(H20A,H20B), C20A(H20C,H20D), C28(H28A,H28B), C36(H36A,
 H36B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
  C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B)
6.b Aromatic/amide H refined with riding coordinates:
 C2AA(H2AA), C3AA(H3AA), C7(H7), C8(H8), C10(H10), C11(H11), C15(H15),
 C15(H15A), C16(H16), C18(H18), C19(H19), C19(H19A), C23(H23), C24(H24),
 C26(H26), C27(H27), C31(H31), C32(H32), C34(H34), C35(H35), C39(H39), C40(H40),
  C42(H42), C43(H43)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C21A(H21D,H21E,H21F), C29(H29A,H29B,
 H29C), C37(H37A,H37B,H37C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.72527(2) 0.54959(2) 0.71513(2) 0.01892(6) Uani 1 1 d . . . . .
K1 K 0.56438(2) 0.08047(2) 0.82536(2) 0.03296(9) Uani 1 1 d . . . . .
P1 P 0.63718(2) 0.65212(3) 0.73196(2) 0.03001(10) Uani 1 1 d . . . . .
P2 P 0.62137(2) 0.52832(3) 0.76620(2) 0.02968(10) Uani 1 1 d . . . . .
P3 P 0.61058(2) 0.47914(3) 0.67384(2) 0.03143(10) Uani 1 1 d . . . . .
P4 P 0.62547(2) 0.60360(3) 0.64012(2) 0.03161(10) Uani 1 1 d . . . . .
O1 O 0.56279(9) 0.22100(10) 0.75172(9) 0.0677(5) Uani 1 1 d . . . . .
O2 O 0.61718(10) 0.06927(12) 0.71155(8) 0.0686(5) Uani 1 1 d . . . . .
O3 O 0.61045(8) -0.07482(9) 0.78308(7) 0.0510(4) Uani 1 1 d . . . . .
O4 O 0.62309(8) -0.04932(8) 0.90929(6) 0.0432(3) Uani 1 1 d . . . . .
O5 O 0.58052(8) 0.10467(9) 0.95369(6) 0.0479(3) Uani 1 1 d . . . . .
O6 O 0.58123(8) 0.24562(9) 0.87863(8) 0.0581(4) Uani 1 1 d . . . . .
C1 C 0.82527(8) 0.55703(9) 0.78089(7) 0.0207(3) Uani 1 1 d . . . . .
C1A C 0.8767(3) 0.8785(4) 0.7369(2) 0.0241(11) Uani 0.5 1 d D . P A 2
C2 C 0.83146(8) 0.61323(9) 0.73136(7) 0.0208(3) Uani 1 1 d . . . . .
C2AA C 0.9212(3) 0.8213(5) 0.7766(4) 0.0297(13) Uani 0.5 1 d D U P A 2
H2AA H 0.962034 0.844263 0.806597 0.036 Uiso 0.5 1 calc R . P A 2
C3 C 0.82545(8) 0.56474(9) 0.67639(7) 0.0210(3) Uani 1 1 d . . . . .
C3AA C 0.8175(5) 0.8458(4) 0.6936(4) 0.0245(11) Uani 0.555(13) 1 d D U P A 2
H3AA H 0.784853 0.880293 0.664590 0.029 Uiso 0.555(13) 1 calc R . P A 2
C4 C 0.81558(8) 0.47901(9) 0.69109(7) 0.0212(3) Uani 1 1 d . . . . .
C5 C 0.81634(8) 0.47352(9) 0.75597(7) 0.0216(3) Uani 1 1 d . . . . .
C6 C 0.83477(8) 0.57945(9) 0.84677(7) 0.0214(3) Uani 1 1 d . . . . .
C7 C 0.79536(9) 0.64630(10) 0.86732(7) 0.0259(3) Uani 1 1 d . . . . .
H7 H 0.759993 0.678557 0.838621 0.031 Uiso 1 1 calc R . . . .
C8 C 0.80727(10) 0.66619(10) 0.92926(7) 0.0283(3) Uani 1 1 d . . . . .
H8 H 0.779999 0.712240 0.942080 0.034 Uiso 1 1 calc R . . . .
C9 C 0.85804(9) 0.62051(10) 0.97305(7) 0.0255(3) Uani 1 1 d . . . . .
C10 C 0.89737(10) 0.55397(10) 0.95219(7) 0.0287(3) Uani 1 1 d . . . . .
H10 H 0.932425 0.521458 0.980945 0.034 Uiso 1 1 calc R . . . .
C11 C 0.88643(9) 0.53423(10) 0.89039(7) 0.0274(3) Uani 1 1 d . . . . .
H11 H 0.914703 0.489002 0.877531 0.033 Uiso 1 1 calc R . . . .
C12 C 0.86857(10) 0.64129(11) 1.04066(7) 0.0326(4) Uani 1 1 d . . . . .
H12A H 0.848045 0.698096 1.044926 0.039 Uiso 1 1 calc R . . . .
H12B H 0.836670 0.602069 1.060095 0.039 Uiso 1 1 calc R . . . .
C13 C 0.95262(12) 0.63740(14) 1.07502(8) 0.0471(5) Uani 1 1 d . . . . .
H13A H 0.985898 0.671285 1.053597 0.071 Uiso 1 1 calc GR . . . .
H13B H 0.970813 0.579484 1.077011 0.071 Uiso 1 1 calc GR . . . .
H13C H 0.955542 0.658920 1.116709 0.071 Uiso 1 1 calc GR . . . .
C14 C 0.84932(9) 0.70352(10) 0.73526(7) 0.0234(3) Uani 1 1 d . . . . .
C15 C 0.91299(10) 0.73305(11) 0.77780(7) 0.0320(4) Uani 1 1 d D . . . .
H15 H 0.936385 0.694701 0.808471 0.038 Uiso 0.5 1 calc R . P A 1
H15A H 0.947471 0.697844 0.804878 0.038 Uiso 0.5 1 calc R . P A 2
C16 C 0.9462(3) 0.8119(5) 0.7806(4) 0.0293(12) Uani 0.5 1 d D U P A 1
H16 H 0.991825 0.826310 0.809624 0.035 Uiso 0.5 1 calc R . P A 1
C17 C 0.9085(3) 0.8671(4) 0.7386(3) 0.0266(12) Uani 0.5 1 d D . P A 1
C18 C 0.8433(5) 0.8400(5) 0.6976(5) 0.0246(11) Uani 0.445(13) 1 d D U P A 1
H18 H 0.819541 0.879635 0.668060 0.030 Uiso 0.445(13) 1 calc R . P A 1
C19 C 0.80738(10) 0.76015(10) 0.69403(7) 0.0295(4) Uani 1 1 d D . . . .
H19 H 0.760015 0.746863 0.666598 0.035 Uiso 0.445(13) 1 calc R . P A 1
H19A H 0.767627 0.737666 0.662923 0.035 Uiso 0.555(13) 1 calc R . P A 2
C20 C 0.9379(4) 0.9551(2) 0.73754(18) 0.0367(9) Uani 0.5 1 d . . P A 1
H20A H 0.953609 0.964751 0.697535 0.044 Uiso 0.5 1 calc R . P A 1
H20B H 0.985509 0.960701 0.769790 0.044 Uiso 0.5 1 calc R . P A 1
C20A C 0.8889(3) 0.9739(3) 0.7395(2) 0.0387(9) Uani 0.5 1 d . . P A 2
H20C H 0.853681 0.999502 0.704063 0.046 Uiso 0.5 1 calc R . P A 2
H20D H 0.873573 0.995462 0.777312 0.046 Uiso 0.5 1 calc R . P A 2
C21 C 0.8797(3) 1.0236(3) 0.7473(2) 0.0492(12) Uani 0.5 1 d . . P A 1
H21A H 0.832518 1.019686 0.715215 0.074 Uiso 0.5 1 calc GR . P A 1
H21B H 0.904150 1.078340 0.745158 0.074 Uiso 0.5 1 calc GR . P A 1
H21C H 0.865421 1.016618 0.787579 0.074 Uiso 0.5 1 calc GR . P A 1
C21A C 0.9710(3) 1.0003(3) 0.7388(2) 0.0471(10) Uani 0.5 1 d . . P A 2
H21D H 0.986979 0.979023 0.701656 0.071 Uiso 0.5 1 calc GR . P A 2
H21E H 1.006086 0.977997 0.775066 0.071 Uiso 0.5 1 calc GR . P A 2
H21F H 0.974049 1.061294 0.739239 0.071 Uiso 0.5 1 calc GR . P A 2
C22 C 0.83929(9) 0.59446(9) 0.61590(7) 0.0220(3) Uani 1 1 d . . . . .
C23 C 0.91177(9) 0.62833(10) 0.61145(7) 0.0260(3) Uani 1 1 d . . . . .
H23 H 0.948719 0.640698 0.647704 0.031 Uiso 1 1 calc R . . . .
C24 C 0.93058(9) 0.64425(10) 0.55434(7) 0.0280(3) Uani 1 1 d . . . . .
H24 H 0.980579 0.666747 0.552153 0.034 Uiso 1 1 calc R . . . .
C25 C 0.87755(9) 0.62782(10) 0.50051(7) 0.0265(3) Uani 1 1 d . . . . .
C26 C 0.80424(10) 0.59682(11) 0.50530(7) 0.0297(4) Uani 1 1 d . . . . .
H26 H 0.766367 0.586752 0.469135 0.036 Uiso 1 1 calc R . . . .
C27 C 0.78560(9) 0.58037(11) 0.56225(7) 0.0280(3) Uani 1 1 d . . . . .
H27 H 0.735160 0.559083 0.564431 0.034 Uiso 1 1 calc R . . . .
C28 C 0.90035(10) 0.63650(11) 0.43847(7) 0.0327(4) Uani 1 1 d . . . . .
H28A H 0.938690 0.682403 0.439667 0.039 Uiso 1 1 calc R . . . .
H28B H 0.853398 0.650393 0.407251 0.039 Uiso 1 1 calc R . . . .
C29 C 0.93626(12) 0.55551(12) 0.42093(9) 0.0400(4) Uani 1 1 d . . . . .
H29A H 0.947645 0.560653 0.379515 0.060 Uiso 1 1 calc GR . . . .
H29B H 0.899250 0.509645 0.421875 0.060 Uiso 1 1 calc GR . . . .
H29C H 0.984970 0.544159 0.450118 0.060 Uiso 1 1 calc GR . . . .
C30 C 0.81531(9) 0.40684(10) 0.64912(7) 0.0237(3) Uani 1 1 d . . . . .
C31 C 0.87136(10) 0.40180(11) 0.61205(7) 0.0291(3) Uani 1 1 d . . . . .
H31 H 0.905862 0.447389 0.610594 0.035 Uiso 1 1 calc R . . . .
C32 C 0.87769(11) 0.33123(11) 0.57714(8) 0.0351(4) Uani 1 1 d . . . . .
H32 H 0.916373 0.329569 0.552111 0.042 Uiso 1 1 calc R . . . .
C33 C 0.82897(11) 0.26342(11) 0.57800(8) 0.0358(4) Uani 1 1 d . . . . .
C34 C 0.77152(11) 0.26928(11) 0.61369(8) 0.0354(4) Uani 1 1 d . . . . .
H34 H 0.736361 0.224071 0.614294 0.043 Uiso 1 1 calc R . . . .
C35 C 0.76440(10) 0.33982(10) 0.64851(8) 0.0300(4) Uani 1 1 d . . . . .
H35 H 0.724265 0.342300 0.672182 0.036 Uiso 1 1 calc R . . . .
C36 C 0.84015(15) 0.18412(13) 0.54387(10) 0.0528(5) Uani 1 1 d . . . . .
H36A H 0.788086 0.160427 0.526314 0.063 Uiso 1 1 calc R . . . .
H36B H 0.866764 0.197658 0.509412 0.063 Uiso 1 1 calc R . . . .
C37 C 0.8868(3) 0.12076(19) 0.58344(14) 0.1181(16) Uani 1 1 d . . . . .
H37A H 0.887506 0.068811 0.560338 0.177 Uiso 1 1 calc GR . . . .
H37B H 0.863260 0.110521 0.619507 0.177 Uiso 1 1 calc GR . . . .
H37C H 0.940639 0.141002 0.596659 0.177 Uiso 1 1 calc GR . . . .
C38 C 0.81937(9) 0.39466(9) 0.79135(7) 0.0225(3) Uani 1 1 d . . . . .
C39 C 0.87287(9) 0.33296(10) 0.78272(7) 0.0280(3) Uani 1 1 d . . . . .
H39 H 0.906324 0.341958 0.754094 0.034 Uiso 1 1 calc R . . . .
C40 C 0.87800(10) 0.25879(10) 0.81520(8) 0.0311(4) Uani 1 1 d . . . . .
H40 H 0.914568 0.217613 0.808125 0.037 Uiso 1 1 calc R . . . .
C41 C 0.83084(9) 0.24356(10) 0.85779(8) 0.0296(4) Uani 1 1 d . . . . .
C42 C 0.77880(9) 0.30594(10) 0.86767(7) 0.0288(3) Uani 1 1 d . . . . .
H42 H 0.746600 0.297396 0.897254 0.035 Uiso 1 1 calc R . . . .
C43 C 0.77302(9) 0.38021(10) 0.83522(7) 0.0257(3) Uani 1 1 d . . . . .
H43 H 0.737119 0.421729 0.842938 0.031 Uiso 1 1 calc R . . . .
C44 C 0.83321(11) 0.16112(11) 0.89110(9) 0.0381(4) Uani 1 1 d . . . . .
H44A H 0.841292 0.171562 0.935809 0.046 Uiso 1 1 calc R . . . .
H44B H 0.878329 0.128140 0.882982 0.046 Uiso 1 1 calc R . . . .
C45 C 0.75839(11) 0.11099(12) 0.87146(11) 0.0457(5) Uani 1 1 d . . . . .
H45A H 0.750375 0.100008 0.827287 0.069 Uiso 1 1 calc GR . . . .
H45B H 0.713727 0.142631 0.880619 0.069 Uiso 1 1 calc GR . . . .
H45C H 0.762811 0.058026 0.893818 0.069 Uiso 1 1 calc GR . . . .
C46 C 0.59997(19) 0.2154(2) 0.70061(15) 0.0931(11) Uani 1 1 d . . . . .
H46A H 0.657478 0.220847 0.713950 0.112 Uiso 1 1 calc R . . . .
H46B H 0.581413 0.260679 0.671137 0.112 Uiso 1 1 calc R . . . .
C47 C 0.5803(2) 0.1327(2) 0.67104(13) 0.0933(11) Uani 1 1 d . . . . .
H47A H 0.522794 0.124519 0.662461 0.112 Uiso 1 1 calc R . . . .
H47B H 0.599159 0.130045 0.631694 0.112 Uiso 1 1 calc R . . . .
C48 C 0.60433(19) -0.0114(2) 0.68576(13) 0.0806(9) Uani 1 1 d . . . . .
H48A H 0.624146 -0.014321 0.646838 0.097 Uiso 1 1 calc R . . . .
H48B H 0.547484 -0.023996 0.676849 0.097 Uiso 1 1 calc R . . . .
C49 C 0.64607(15) -0.07268(19) 0.73005(14) 0.0756(9) Uani 1 1 d . . . . .
H49A H 0.643378 -0.128567 0.710896 0.091 Uiso 1 1 calc R . . . .
H49B H 0.701962 -0.056759 0.742078 0.091 Uiso 1 1 calc R . . . .
C50 C 0.64598(15) -0.13358(15) 0.82743(13) 0.0704(8) Uani 1 1 d . . . . .
H50A H 0.702632 -0.121269 0.839936 0.084 Uiso 1 1 calc R . . . .
H50B H 0.640286 -0.190396 0.809776 0.084 Uiso 1 1 calc R . . . .
C51 C 0.60738(15) -0.12893(13) 0.88158(12) 0.0625(7) Uani 1 1 d . . . . .
H51A H 0.550098 -0.136976 0.868658 0.075 Uiso 1 1 calc R . . . .
H51B H 0.627975 -0.173272 0.911304 0.075 Uiso 1 1 calc R . . . .
C52 C 0.59394(12) -0.04114(15) 0.96455(10) 0.0524(6) Uani 1 1 d . . . . .
H52A H 0.614513 -0.086696 0.993187 0.063 Uiso 1 1 calc R . . . .
H52B H 0.535953 -0.044484 0.955818 0.063 Uiso 1 1 calc R . . . .
C53 C 0.61955(12) 0.04081(15) 0.99252(9) 0.0510(5) Uani 1 1 d . . . . .
H53A H 0.606146 0.045004 1.033812 0.061 Uiso 1 1 calc R . . . .
H53B H 0.677072 0.046837 0.996773 0.061 Uiso 1 1 calc R . . . .
C54 C 0.59874(14) 0.18551(17) 0.97801(12) 0.0642(7) Uani 1 1 d . . . . .
H54A H 0.655649 0.196350 0.982324 0.077 Uiso 1 1 calc R . . . .
H54B H 0.584513 0.190273 1.018997 0.077 Uiso 1 1 calc R . . . .
C55 C 0.55336(14) 0.24661(16) 0.93509(15) 0.0742(8) Uani 1 1 d . . . . .
H55A H 0.496951 0.232023 0.927576 0.089 Uiso 1 1 calc R . . . .
H55B H 0.559607 0.303103 0.953271 0.089 Uiso 1 1 calc R . . . .
C56 C 0.53850(16) 0.30170(14) 0.83564(17) 0.0835(11) Uani 1 1 d . . . . .
H56A H 0.541382 0.358560 0.853213 0.100 Uiso 1 1 calc R . . . .
H56B H 0.482696 0.284768 0.825835 0.100 Uiso 1 1 calc R . . . .
C57 C 0.57215(17) 0.30126(15) 0.77912(16) 0.0851(11) Uani 1 1 d . . . . .
H57A H 0.545261 0.343401 0.749946 0.102 Uiso 1 1 calc R . . . .
H57B H 0.628560 0.315705 0.789300 0.102 Uiso 1 1 calc R . . . .


_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 P1 2.3247(4) . ?
Fe1 P2 2.3313(4) . ?
Fe1 P3 2.3220(5) . ?
Fe1 P4 2.3304(5) . ?
Fe1 C1 2.0490(15) . ?
Fe1 C2 2.0786(15) . ?
Fe1 C3 2.0961(14) . ?
Fe1 C4 2.0846(14) . ?
Fe1 C5 2.0662(15) . ?
K1 P1 3.6742(5) 2_646 ?
K1 P2 3.5700(5) 2_646 ?
K1 P3 3.4489(5) 2_646 ?
K1 P4 3.5431(5) 2_646 ?
K1 O1 2.7826(16) . ?
K1 O2 2.8527(16) . ?
K1 O3 2.8316(14) . ?
K1 O4 2.8510(13) . ?
K1 O5 2.8360(14) . ?
K1 O6 2.8943(15) . ?
P1 P2 2.1633(6) . ?
P1 P4 2.1558(6) . ?
P2 P3 2.1719(6) . ?
P3 P4 2.1657(6) . ?
O1 C46 1.411(4) . ?
O1 C57 1.421(3) . ?
O2 C47 1.427(4) . ?
O2 C48 1.417(3) . ?
O3 C49 1.430(3) . ?
O3 C50 1.417(3) . ?
O4 C51 1.422(3) . ?
O4 C52 1.419(3) . ?
O5 C53 1.425(3) . ?
O5 C54 1.418(3) . ?
O6 C55 1.427(3) . ?
O6 C56 1.415(3) . ?
C1 C2 1.442(2) . ?
C1 C5 1.447(2) . ?
C1 C6 1.485(2) . ?
C1A C2AA 1.400(8) . ?
C1A C3AA 1.372(9) . ?
C1A C20A 1.544(8) . ?
C2 C3 1.434(2) . ?
C2 C14 1.481(2) . ?
C2AA H2AA 0.9500 . ?
C2AA C15 1.424(8) . ?
C3 C4 1.432(2) . ?
C3 C22 1.487(2) . ?
C3AA H3AA 0.9500 . ?
C3AA C19 1.386(7) . ?
C4 C5 1.441(2) . ?
C4 C30 1.486(2) . ?
C5 C38 1.485(2) . ?
C6 C7 1.395(2) . ?
C6 C11 1.392(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(2) . ?
C9 C10 1.393(2) . ?
C9 C12 1.514(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(2) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.514(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.394(2) . ?
C14 C19 1.393(2) . ?
C15 H15 0.9500 . ?
C15 H15A 0.9500 . ?
C15 C16 1.387(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.360(9) . ?
C17 C18 1.382(9) . ?
C17 C20 1.503(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.420(8) . ?
C19 H19 0.9500 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.536(6) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.491(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 C23 1.392(2) . ?
C22 C27 1.385(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(2) . ?
C25 C26 1.390(2) . ?
C25 C28 1.510(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(2) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.524(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.391(2) . ?
C30 C35 1.391(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(3) . ?
C33 C34 1.390(3) . ?
C33 C36 1.512(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(2) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.481(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.396(2) . ?
C38 C43 1.396(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(2) . ?
C41 C42 1.394(2) . ?
C41 C44 1.512(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(2) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.520(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.491(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.479(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.485(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.486(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.485(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.481(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?

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
P1 Fe1 P2 55.373(16) . . ?
P1 Fe1 P4 55.176(16) . . ?
P3 Fe1 P1 82.352(16) . . ?
P3 Fe1 P2 55.647(17) . . ?
P3 Fe1 P4 55.485(17) . . ?
P4 Fe1 P2 82.118(16) . . ?
C1 Fe1 P1 109.79(4) . . ?
C1 Fe1 P2 106.94(4) . . ?
C1 Fe1 P3 148.98(4) . . ?
C1 Fe1 P4 154.43(4) . . ?
C1 Fe1 C2 40.88(6) . . ?
C1 Fe1 C3 68.19(6) . . ?
C1 Fe1 C4 68.72(6) . . ?
C1 Fe1 C5 41.17(6) . . ?
C2 Fe1 P1 102.33(4) . . ?
C2 Fe1 P2 136.94(4) . . ?
C2 Fe1 P3 166.86(4) . . ?
C2 Fe1 P4 117.13(4) . . ?
C2 Fe1 C3 40.19(6) . . ?
C2 Fe1 C4 68.01(6) . . ?
C3 Fe1 P1 127.35(4) . . ?
C3 Fe1 P2 174.80(4) . . ?
C3 Fe1 P3 127.66(4) . . ?
C3 Fe1 P4 103.07(4) . . ?
C4 Fe1 P1 167.37(4) . . ?
C4 Fe1 P2 137.25(4) . . ?
C4 Fe1 P3 105.36(4) . . ?
C4 Fe1 P4 120.84(4) . . ?
C4 Fe1 C3 40.06(6) . . ?
C5 Fe1 P1 145.07(4) . . ?
C5 Fe1 P2 107.37(4) . . ?
C5 Fe1 P3 114.40(4) . . ?
C5 Fe1 P4 159.50(4) . . ?
C5 Fe1 C2 68.55(6) . . ?
C5 Fe1 C3 67.84(6) . . ?
C5 Fe1 C4 40.61(6) . . ?
P2 K1 P1 34.713(10) 2_646 2_646 ?
P3 K1 P1 50.747(11) 2_646 2_646 ?
P3 K1 P2 35.996(11) 2_646 2_646 ?
P3 K1 P4 36.055(11) 2_646 2_646 ?
P4 K1 P1 34.697(10) 2_646 2_646 ?
P4 K1 P2 50.991(10) 2_646 2_646 ?
O1 K1 P1 68.92(3) . 2_646 ?
O1 K1 P2 87.04(3) . 2_646 ?
O1 K1 P3 118.34(3) . 2_646 ?
O1 K1 P4 97.84(4) . 2_646 ?
O1 K1 O2 59.97(6) . . ?
O1 K1 O3 119.37(6) . . ?
O1 K1 O4 159.81(4) . . ?
O1 K1 O5 117.86(5) . . ?
O1 K1 O6 59.12(5) . . ?
O2 K1 P1 99.11(4) . 2_646 ?
O2 K1 P2 83.60(4) . 2_646 ?
O2 K1 P3 113.99(4) . 2_646 ?
O2 K1 P4 131.84(4) . 2_646 ?
O2 K1 O6 113.27(5) . . ?
O3 K1 P1 118.11(3) . 2_646 ?
O3 K1 P2 83.48(3) . 2_646 ?
O3 K1 P3 83.76(3) . 2_646 ?
O3 K1 P4 119.80(3) . 2_646 ?
O3 K1 O2 59.49(5) . . ?
O3 K1 O4 59.01(4) . . ?
O3 K1 O5 118.25(5) . . ?
O3 K1 O6 158.19(4) . . ?
O4 K1 P1 130.84(3) . 2_646 ?
O4 K1 P2 111.91(3) . 2_646 ?
O4 K1 P3 81.85(3) . 2_646 ?
O4 K1 P4 99.62(3) . 2_646 ?
O4 K1 O2 113.43(5) . . ?
O4 K1 O6 113.97(4) . . ?
O5 K1 P1 102.18(3) . 2_646 ?
O5 K1 P2 120.69(3) . 2_646 ?
O5 K1 P3 88.77(3) . 2_646 ?
O5 K1 P4 71.75(3) . 2_646 ?
O5 K1 O2 155.70(5) . . ?
O5 K1 O4 59.25(4) . . ?
O5 K1 O6 58.74(5) . . ?
O6 K1 P1 82.57(3) . 2_646 ?
O6 K1 P2 117.23(3) . 2_646 ?
O6 K1 P3 116.77(3) . 2_646 ?
O6 K1 P4 80.89(3) . 2_646 ?
Fe1 P1 K1 109.596(16) . 2_656 ?
P2 P1 Fe1 62.469(16) . . ?
P2 P1 K1 70.010(17) . 2_656 ?
P4 P1 Fe1 62.547(16) . . ?
P4 P1 K1 69.320(17) . 2_656 ?
P4 P1 P2 90.30(2) . . ?
Fe1 P2 K1 112.808(16) . 2_656 ?
P1 P2 Fe1 62.157(16) . . ?
P1 P2 K1 75.277(17) . 2_656 ?
P1 P2 P3 89.77(2) . . ?
P3 P2 Fe1 61.959(16) . . ?
P3 P2 K1 68.959(16) . 2_656 ?
Fe1 P3 K1 117.302(17) . 2_656 ?
P2 P3 Fe1 62.394(16) . . ?
P2 P3 K1 75.042(17) . 2_656 ?
P4 P3 Fe1 62.454(17) . . ?
P4 P3 K1 74.340(17) . 2_656 ?
P4 P3 P2 89.80(2) . . ?
Fe1 P4 K1 113.747(16) . 2_656 ?
P1 P4 Fe1 62.278(16) . . ?
P1 P4 K1 75.981(17) . 2_656 ?
P1 P4 P3 90.13(2) . . ?
P3 P4 Fe1 62.061(16) . . ?
P3 P4 K1 69.604(17) . 2_656 ?
C46 O1 K1 117.77(17) . . ?
C46 O1 C57 111.7(2) . . ?
C57 O1 K1 119.72(17) . . ?
C47 O2 K1 109.40(17) . . ?
C48 O2 K1 111.30(13) . . ?
C48 O2 C47 112.4(2) . . ?
C49 O3 K1 116.44(15) . . ?
C50 O3 K1 117.93(12) . . ?
C50 O3 C49 112.9(2) . . ?
C51 O4 K1 111.00(11) . . ?
C52 O4 K1 110.81(11) . . ?
C52 O4 C51 112.74(18) . . ?
C53 O5 K1 117.01(11) . . ?
C54 O5 K1 118.70(14) . . ?
C54 O5 C53 112.43(17) . . ?
C55 O6 K1 110.14(13) . . ?
C56 O6 K1 107.91(14) . . ?
C56 O6 C55 111.3(2) . . ?
C2 C1 Fe1 70.66(8) . . ?
C2 C1 C5 107.80(12) . . ?
C2 C1 C6 126.11(13) . . ?
C5 C1 Fe1 70.05(8) . . ?
C5 C1 C6 125.80(13) . . ?
C6 C1 Fe1 129.54(10) . . ?
C2AA C1A C20A 124.8(5) . . ?
C3AA C1A C2AA 116.2(6) . . ?
C3AA C1A C20A 119.0(5) . . ?
C1 C2 Fe1 68.46(8) . . ?
C1 C2 C14 127.77(13) . . ?
C3 C2 Fe1 70.56(8) . . ?
C3 C2 C1 107.80(13) . . ?
C3 C2 C14 124.13(13) . . ?
C14 C2 Fe1 131.29(11) . . ?
C1A C2AA H2AA 115.9 . . ?
C1A C2AA C15 128.2(6) . . ?
C15 C2AA H2AA 115.9 . . ?
C2 C3 Fe1 69.25(8) . . ?
C2 C3 C22 126.60(14) . . ?
C4 C3 Fe1 69.54(8) . . ?
C4 C3 C2 108.65(13) . . ?
C4 C3 C22 124.13(13) . . ?
C22 C3 Fe1 134.17(10) . . ?
C1A C3AA H3AA 121.5 . . ?
C1A C3AA C19 117.0(6) . . ?
C19 C3AA H3AA 121.5 . . ?
C3 C4 Fe1 70.41(8) . . ?
C3 C4 C5 107.94(13) . . ?
C3 C4 C30 126.31(13) . . ?
C5 C4 Fe1 69.01(8) . . ?
C5 C4 C30 125.29(14) . . ?
C30 C4 Fe1 132.16(10) . . ?
C1 C5 Fe1 68.78(8) . . ?
C1 C5 C38 126.62(13) . . ?
C4 C5 Fe1 70.38(8) . . ?
C4 C5 C1 107.80(13) . . ?
C4 C5 C38 125.00(13) . . ?
C38 C5 Fe1 133.07(11) . . ?
C7 C6 C1 122.61(13) . . ?
C11 C6 C1 119.68(13) . . ?
C11 C6 C7 117.69(14) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.71(14) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.76(15) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C10 117.22(14) . . ?
C8 C9 C12 121.19(15) . . ?
C10 C9 C12 121.58(15) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.37(15) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.23(15) . . ?
C10 C11 H11 119.4 . . ?
C9 C12 H12A 108.7 . . ?
C9 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C9 114.44(14) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C2 120.18(15) . . ?
C19 C14 C2 121.49(14) . . ?
C19 C14 C15 118.15(15) . . ?
C2AA C15 H15A 123.4 . . ?
C14 C15 C2AA 113.3(3) . . ?
C14 C15 H15 116.2 . . ?
C14 C15 H15A 123.4 . . ?
C16 C15 C14 127.6(3) . . ?
C16 C15 H15 116.2 . . ?
C15 C16 H16 122.5 . . ?
C17 C16 C15 114.9(6) . . ?
C17 C16 H16 122.5 . . ?
C16 C17 C18 118.3(6) . . ?
C16 C17 C20 120.1(5) . . ?
C18 C17 C20 121.6(6) . . ?
C17 C18 H18 116.0 . . ?
C17 C18 C19 128.1(8) . . ?
C19 C18 H18 116.0 . . ?
C3AA C19 C14 126.9(4) . . ?
C3AA C19 H19A 116.5 . . ?
C14 C19 C18 112.5(4) . . ?
C14 C19 H19 123.8 . . ?
C14 C19 H19A 116.5 . . ?
C18 C19 H19 123.8 . . ?
C17 C20 H20A 108.3 . . ?
C17 C20 H20B 108.3 . . ?
C17 C20 C21 115.9(5) . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
C1A C20A H20C 108.8 . . ?
C1A C20A H20D 108.8 . . ?
H20C C20A H20D 107.7 . . ?
C21A C20A C1A 114.0(5) . . ?
C21A C20A H20C 108.8 . . ?
C21A C20A H20D 108.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C23 C22 C3 119.52(13) . . ?
C27 C22 C3 121.78(14) . . ?
C27 C22 C23 118.23(14) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.54(14) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.15(15) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C26 118.00(14) . . ?
C24 C25 C28 121.45(15) . . ?
C26 C25 C28 120.37(15) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.87(15) . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C26 121.13(15) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C25 C28 H28A 109.6 . . ?
C25 C28 H28B 109.6 . . ?
C25 C28 C29 110.20(14) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C4 119.80(14) . . ?
C35 C30 C4 122.36(14) . . ?
C35 C30 C31 117.66(14) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.06(16) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.43(16) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C34 117.55(15) . . ?
C32 C33 C36 121.25(17) . . ?
C34 C33 C36 121.13(18) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.45(17) . . ?
C35 C34 H34 119.3 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.79(16) . . ?
C34 C35 H35 119.6 . . ?
C33 C36 H36A 109.0 . . ?
C33 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 C33 112.86(18) . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C5 119.31(14) . . ?
C39 C38 C43 117.72(14) . . ?
C43 C38 C5 122.92(13) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.11(15) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.26(15) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C42 117.75(15) . . ?
C40 C41 C44 121.57(16) . . ?
C42 C41 C44 120.65(16) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.40(15) . . ?
C43 C42 H42 119.3 . . ?
C38 C43 H43 119.6 . . ?
C42 C43 C38 120.73(15) . . ?
C42 C43 H43 119.6 . . ?
C41 C44 H44A 109.1 . . ?
C41 C44 H44B 109.1 . . ?
C41 C44 C45 112.36(15) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 C46 H46A 110.1 . . ?
O1 C46 H46B 110.1 . . ?
O1 C46 C47 108.0(2) . . ?
H46A C46 H46B 108.4 . . ?
C47 C46 H46A 110.1 . . ?
C47 C46 H46B 110.1 . . ?
O2 C47 C46 108.7(2) . . ?
O2 C47 H47A 110.0 . . ?
O2 C47 H47B 110.0 . . ?
C46 C47 H47A 110.0 . . ?
C46 C47 H47B 110.0 . . ?
H47A C47 H47B 108.3 . . ?
O2 C48 H48A 110.0 . . ?
O2 C48 H48B 110.0 . . ?
O2 C48 C49 108.6(2) . . ?
H48A C48 H48B 108.3 . . ?
C49 C48 H48A 110.0 . . ?
C49 C48 H48B 110.0 . . ?
O3 C49 C48 109.2(2) . . ?
O3 C49 H49A 109.8 . . ?
O3 C49 H49B 109.8 . . ?
C48 C49 H49A 109.8 . . ?
C48 C49 H49B 109.8 . . ?
H49A C49 H49B 108.3 . . ?
O3 C50 H50A 109.9 . . ?
O3 C50 H50B 109.9 . . ?
O3 C50 C51 108.97(18) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.9 . . ?
C51 C50 H50B 109.9 . . ?
O4 C51 C50 108.4(2) . . ?
O4 C51 H51A 110.0 . . ?
O4 C51 H51B 110.0 . . ?
C50 C51 H51A 110.0 . . ?
C50 C51 H51B 110.0 . . ?
H51A C51 H51B 108.4 . . ?
O4 C52 H52A 110.0 . . ?
O4 C52 H52B 110.0 . . ?
O4 C52 C53 108.39(17) . . ?
H52A C52 H52B 108.4 . . ?
C53 C52 H52A 110.0 . . ?
C53 C52 H52B 110.0 . . ?
O5 C53 C52 108.27(16) . . ?
O5 C53 H53A 110.0 . . ?
O5 C53 H53B 110.0 . . ?
C52 C53 H53A 110.0 . . ?
C52 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
O5 C54 H54A 110.1 . . ?
O5 C54 H54B 110.1 . . ?
O5 C54 C55 107.88(18) . . ?
H54A C54 H54B 108.4 . . ?
C55 C54 H54A 110.1 . . ?
C55 C54 H54B 110.1 . . ?
O6 C55 C54 109.22(18) . . ?
O6 C55 H55A 109.8 . . ?
O6 C55 H55B 109.8 . . ?
C54 C55 H55A 109.8 . . ?
C54 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
O6 C56 H56A 109.9 . . ?
O6 C56 H56B 109.9 . . ?
O6 C56 C57 109.1(2) . . ?
H56A C56 H56B 108.3 . . ?
C57 C56 H56A 109.9 . . ?
C57 C56 H56B 109.9 . . ?
O1 C57 C56 109.6(2) . . ?
O1 C57 H57A 109.8 . . ?
O1 C57 H57B 109.8 . . ?
C56 C57 H57A 109.8 . . ?
C56 C57 H57B 109.8 . . ?
H57A C57 H57B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C1 C2 C3 -59.83(10) . . . . ?
Fe1 C1 C2 C14 126.27(15) . . . . ?
Fe1 C1 C5 C4 59.80(10) . . . . ?
Fe1 C1 C5 C38 -128.61(15) . . . . ?
Fe1 C1 C6 C7 -44.0(2) . . . . ?
Fe1 C1 C6 C11 137.85(13) . . . . ?
Fe1 C2 C3 C4 -58.50(10) . . . . ?
Fe1 C2 C3 C22 130.30(15) . . . . ?
Fe1 C2 C14 C15 142.65(13) . . . . ?
Fe1 C2 C14 C19 -42.3(2) . . . . ?
Fe1 C3 C4 C5 -59.01(10) . . . . ?
Fe1 C3 C4 C30 128.50(15) . . . . ?
Fe1 C3 C22 C23 154.50(13) . . . . ?
Fe1 C3 C22 C27 -33.5(2) . . . . ?
Fe1 C4 C5 C1 -58.80(10) . . . . ?
Fe1 C4 C5 C38 129.45(15) . . . . ?
Fe1 C4 C30 C31 140.21(14) . . . . ?
Fe1 C4 C30 C35 -44.8(2) . . . . ?
Fe1 C5 C38 C39 141.51(13) . . . . ?
Fe1 C5 C38 C43 -41.2(2) . . . . ?
K1 O1 C46 C47 41.4(3) . . . . ?
K1 O1 C57 C56 -31.4(2) . . . . ?
K1 O2 C47 C46 58.5(3) . . . . ?
K1 O2 C48 C49 -58.3(2) . . . . ?
K1 O3 C49 C48 -40.3(2) . . . . ?
K1 O3 C50 C51 37.3(2) . . . . ?
K1 O4 C51 C50 59.82(19) . . . . ?
K1 O4 C52 C53 -59.96(17) . . . . ?
K1 O5 C53 C52 -40.01(19) . . . . ?
K1 O5 C54 C55 39.9(2) . . . . ?
K1 O6 C55 C54 59.07(19) . . . . ?
K1 O6 C56 C57 -61.7(2) . . . . ?
O1 C46 C47 O2 -67.7(3) . . . . ?
O2 C48 C49 O3 66.5(3) . . . . ?
O3 C50 C51 O4 -65.1(2) . . . . ?
O4 C52 C53 O5 67.3(2) . . . . ?
O5 C54 C55 O6 -66.6(2) . . . . ?
O6 C56 C57 O1 63.6(2) . . . . ?
C1 C2 C3 Fe1 58.51(10) . . . . ?
C1 C2 C3 C4 0.01(16) . . . . ?
C1 C2 C3 C22 -171.19(14) . . . . ?
C1 C2 C14 C15 49.1(2) . . . . ?
C1 C2 C14 C19 -135.86(16) . . . . ?
C1 C5 C38 C39 -124.05(17) . . . . ?
C1 C5 C38 C43 53.2(2) . . . . ?
C1 C6 C7 C8 -178.59(14) . . . . ?
C1 C6 C11 C10 179.32(15) . . . . ?
C1A C2AA C15 C14 -3.6(9) . . . . ?
C1A C3AA C19 C14 2.4(8) . . . . ?
C2 C1 C5 Fe1 -60.88(10) . . . . ?
C2 C1 C5 C4 -1.08(16) . . . . ?
C2 C1 C5 C38 170.50(14) . . . . ?
C2 C1 C6 C7 50.1(2) . . . . ?
C2 C1 C6 C11 -128.09(16) . . . . ?
C2 C3 C4 Fe1 58.33(10) . . . . ?
C2 C3 C4 C5 -0.68(16) . . . . ?
C2 C3 C4 C30 -173.18(14) . . . . ?
C2 C3 C22 C23 58.4(2) . . . . ?
C2 C3 C22 C27 -129.58(17) . . . . ?
C2 C14 C15 C2AA -178.7(4) . . . . ?
C2 C14 C15 C16 167.7(4) . . . . ?
C2 C14 C19 C3AA 178.7(4) . . . . ?
C2 C14 C19 C18 -168.0(5) . . . . ?
C2AA C1A C3AA C19 0.6(8) . . . . ?
C2AA C1A C20A C21A 52.9(7) . . . . ?
C3 C2 C14 C15 -123.90(16) . . . . ?
C3 C2 C14 C19 51.2(2) . . . . ?
C3 C4 C5 Fe1 59.89(10) . . . . ?
C3 C4 C5 C1 1.09(16) . . . . ?
C3 C4 C5 C38 -170.67(13) . . . . ?
C3 C4 C30 C31 44.2(2) . . . . ?
C3 C4 C30 C35 -140.79(16) . . . . ?
C3 C22 C23 C24 169.70(14) . . . . ?
C3 C22 C27 C26 -169.96(15) . . . . ?
C3AA C1A C2AA C15 0.2(9) . . . . ?
C3AA C1A C20A C21A -128.4(5) . . . . ?
C4 C3 C22 C23 -111.51(17) . . . . ?
C4 C3 C22 C27 60.5(2) . . . . ?
C4 C5 C38 C39 46.2(2) . . . . ?
C4 C5 C38 C43 -136.55(16) . . . . ?
C4 C30 C31 C32 173.29(15) . . . . ?
C4 C30 C35 C34 -172.77(15) . . . . ?
C5 C1 C2 Fe1 60.49(10) . . . . ?
C5 C1 C2 C3 0.66(16) . . . . ?
C5 C1 C2 C14 -173.23(14) . . . . ?
C5 C1 C6 C7 -136.86(16) . . . . ?
C5 C1 C6 C11 45.0(2) . . . . ?
C5 C4 C30 C31 -127.00(17) . . . . ?
C5 C4 C30 C35 48.0(2) . . . . ?
C5 C38 C39 C40 179.45(15) . . . . ?
C5 C38 C43 C42 -179.10(14) . . . . ?
C6 C1 C2 Fe1 -125.39(14) . . . . ?
C6 C1 C2 C3 174.78(13) . . . . ?
C6 C1 C2 C14 0.9(2) . . . . ?
C6 C1 C5 Fe1 124.98(14) . . . . ?
C6 C1 C5 C4 -175.22(13) . . . . ?
C6 C1 C5 C38 -3.6(2) . . . . ?
C6 C7 C8 C9 -0.4(2) . . . . ?
C7 C6 C11 C10 1.1(2) . . . . ?
C7 C8 C9 C10 0.6(2) . . . . ?
C7 C8 C9 C12 -178.11(15) . . . . ?
C8 C9 C10 C11 0.1(2) . . . . ?
C8 C9 C12 C13 -138.36(18) . . . . ?
C9 C10 C11 C6 -0.9(3) . . . . ?
C10 C9 C12 C13 43.0(2) . . . . ?
C11 C6 C7 C8 -0.4(2) . . . . ?
C12 C9 C10 C11 178.78(16) . . . . ?
C14 C2 C3 Fe1 -127.31(14) . . . . ?
C14 C2 C3 C4 174.18(13) . . . . ?
C14 C2 C3 C22 3.0(2) . . . . ?
C14 C15 C16 C17 4.0(8) . . . . ?
C15 C14 C19 C3AA -6.1(5) . . . . ?
C15 C14 C19 C18 7.1(5) . . . . ?
C15 C16 C17 C18 -1.0(9) . . . . ?
C15 C16 C17 C20 179.0(5) . . . . ?
C16 C17 C18 C19 2.0(12) . . . . ?
C16 C17 C20 C21 -120.5(6) . . . . ?
C17 C18 C19 C14 -5.1(11) . . . . ?
C18 C17 C20 C21 59.5(7) . . . . ?
C19 C14 C15 C2AA 6.0(4) . . . . ?
C19 C14 C15 C16 -7.5(5) . . . . ?
C20 C17 C18 C19 -178.0(7) . . . . ?
C20A C1A C2AA C15 179.0(6) . . . . ?
C20A C1A C3AA C19 -178.3(5) . . . . ?
C22 C3 C4 Fe1 -130.21(14) . . . . ?
C22 C3 C4 C5 170.78(13) . . . . ?
C22 C3 C4 C30 -1.7(2) . . . . ?
C22 C23 C24 C25 0.8(2) . . . . ?
C23 C22 C27 C26 2.2(2) . . . . ?
C23 C24 C25 C26 1.5(2) . . . . ?
C23 C24 C25 C28 -173.61(15) . . . . ?
C24 C25 C26 C27 -2.0(2) . . . . ?
C24 C25 C28 C29 87.5(2) . . . . ?
C25 C26 C27 C22 0.1(3) . . . . ?
C26 C25 C28 C29 -87.5(2) . . . . ?
C27 C22 C23 C24 -2.6(2) . . . . ?
C28 C25 C26 C27 173.22(15) . . . . ?
C30 C4 C5 Fe1 -127.52(14) . . . . ?
C30 C4 C5 C1 173.68(13) . . . . ?
C30 C4 C5 C38 1.9(2) . . . . ?
C30 C31 C32 C33 -0.2(3) . . . . ?
C31 C30 C35 C34 2.3(2) . . . . ?
C31 C32 C33 C34 2.0(3) . . . . ?
C31 C32 C33 C36 -175.13(17) . . . . ?
C32 C33 C34 C35 -1.6(3) . . . . ?
C32 C33 C36 C37 95.8(3) . . . . ?
C33 C34 C35 C30 -0.6(3) . . . . ?
C34 C33 C36 C37 -81.2(3) . . . . ?
C35 C30 C31 C32 -1.9(2) . . . . ?
C36 C33 C34 C35 175.52(18) . . . . ?
C38 C39 C40 C41 -0.6(3) . . . . ?
C39 C38 C43 C42 -1.8(2) . . . . ?
C39 C40 C41 C42 -1.0(2) . . . . ?
C39 C40 C41 C44 176.89(16) . . . . ?
C40 C41 C42 C43 1.3(2) . . . . ?
C40 C41 C44 C45 -111.0(2) . . . . ?
C41 C42 C43 C38 0.1(2) . . . . ?
C42 C41 C44 C45 66.8(2) . . . . ?
C43 C38 C39 C40 2.0(2) . . . . ?
C44 C41 C42 C43 -176.65(15) . . . . ?
C46 O1 C57 C56 -174.9(2) . . . . ?
C47 O2 C48 C49 178.6(2) . . . . ?
C48 O2 C47 C46 -177.4(2) . . . . ?
C49 O3 C50 C51 177.75(18) . . . . ?
C50 O3 C49 C48 178.66(19) . . . . ?
C51 O4 C52 C53 174.95(16) . . . . ?
C52 O4 C51 C50 -175.19(17) . . . . ?
C53 O5 C54 C55 -178.32(19) . . . . ?
C54 O5 C53 C52 177.47(18) . . . . ?
C55 O6 C56 C57 177.29(18) . . . . ?
C56 O6 C55 C54 178.72(18) . . . . ?
C57 O1 C46 C47 -174.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mb
_database_code_depnum_ccdc_archive 'CCDC 1583279'
_audit_update_record             
;
2018-02-07 deposited with the CCDC.
2018-02-08 downloaded from the CCDC.
;
_audit_creation_date             2018-02-03
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5465)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C110 H130 Fe2 Na2 O5 P4'
_chemical_formula_sum            'C110 H130 Fe2 Na2 O5 P4'
_chemical_formula_weight         1813.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         C110H130Fe2P4Na2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   23.2636(5)
_cell_length_b                   25.7313(5)
_cell_length_c                   16.0339(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9597.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21228
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      27.3890
_cell_measurement_theta_min      3.5060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3856
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-33 0 2 0.1273
-16 1 -20 0.0542
0 36 1 0.0744
31 -2 -6 0.1577
16 -2 20 0.0344
0 36 2 0.0779
-1 -36 -1 0.0809
26 16 -9 0.1700
25 -18 -10 0.1507

_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.091
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-33.0004 -0.0012 1.9995 -0.9856 -0.1768 0.1342
-16.0035 0.9931 -20.0067 -0.2361 -0.9819 0.0439
-0.0065 35.9844 1.0023 -0.1382 0.0002 -0.9831
31.0001 -1.9991 -6.0009 0.9811 -0.0074 -0.0703
16.0037 -1.9927 20.0066 0.2396 0.9830 -0.0166
-0.0064 35.9847 2.0026 -0.1499 0.0429 -0.9834
-0.9935 -35.9845 -1.0023 0.1091 -0.0082 0.9872
25.9963 15.9918 -9.0010 0.8071 -0.1964 -0.5404
25.0024 -17.9935 -10.0033 0.9092 -0.2069 0.3922

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62104
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.033
_diffrn_reflns_theta_min         2.994
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9851
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -58.00   1.00   90.00    --  -16.78 -77.00  60.00   26
  2  ω    -15.00  12.00   1.00   90.00    --  -16.78 -77.00  60.00   27
  3  ω    -79.00 -36.00   1.00   90.00    --  -16.78 -38.00-120.00   43
  4  ω    -56.00   4.00   1.00   90.00    --  -16.78 -38.00 -30.00   60
  5  ω    -30.00  -1.00   1.00   90.00    --  -16.78 -57.00-120.00   29
  6  ω    -95.00 -34.00   1.00   90.00    --  -16.78 178.00 150.00   61
  7  ω    -95.00 -70.00   1.00   90.00    --  -16.78-178.00  30.00   25
  8  ω    -38.00  52.00   1.00   90.00    --  -16.78  57.00  30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0291572000
_diffrn_orient_matrix_UB_12      -0.0035108000
_diffrn_orient_matrix_UB_13      -0.0116964000
_diffrn_orient_matrix_UB_21      0.0079428000
_diffrn_orient_matrix_UB_22      -0.0011810000
_diffrn_orient_matrix_UB_23      0.0426645000
_diffrn_orient_matrix_UB_31      -0.0040835000
_diffrn_orient_matrix_UB_32      -0.0273125000
_diffrn_orient_matrix_UB_33      -0.0002817000
_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                9081
_reflns_number_total             10867
_reflns_odcompleteness_completeness 99.11
_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 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28e (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         10867
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.211
_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)+(0.0259P)²+22.5744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1455
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13A-C12 = C13-C12
 1.54 with sigma of 0.01
 C36B-C33 \\sim C36A-C33
 with sigma of 0.02
 C37A-C36A \\sim C37B-C36B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C36B \\sim C36A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001
4. Rigid body (RIGU) restrains
 C33, C36A, C36B, C37B, C37A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C36B)=Sof(H36A)=Sof(H36B)=Sof(C37B)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(1)
 Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C36A)=Sof(H36C)=Sof(H36D)=FVAR(1)
 Fixed Sof: C60B(0.5) H60A(0.5) H60B(0.5) H59A(0.5) H59B(0.5) H56A(0.5)
 H56B(0.5) C50(0.5) H50A(0.5) H50B(0.5) C53(0.5) H53A(0.5) H53B(0.5) C54B(0.5)
 H54A(0.5) H54B(0.5) C46(0.5) H46A(0.5) H46B(0.5) C49(0.5) H49A(0.5) H49B(0.5)
 C61(0.5) H61A(0.5) H61B(0.5) C58(0.5) H58A(0.5) H58B(0.5) C57(0.5) H57A(0.5)
 H57B(0.5) C51(0.5) H51A(0.5) H51B(0.5) C52(0.5) H52A(0.5) H52B(0.5) C47B(0.5)
 H47A(0.5) H12A(0.55) H12B(0.55) H12C(0.45) H12D(0.45) C62(0.5) H62A(0.5)
 H62B(0.5) C13(0.55) H13A(0.55) H13B(0.55) H13C(0.55) C13A(0.45) H13D(0.45)
 H13E(0.45) H13F(0.45) C60A(0.5) H60C(0.5) H60D(0.5) C48A(0.5) H48A(0.5)
 H48B(0.5) C54A(0.5) H54C(0.5) H54D(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5)
 C0AA(0.5) H0AA(0.5) H0AB(0.5)
6.a Riding coordinates:
 C60B(H60A,H60B), C59(H59A,H59B), C56(H56A,H56B), C61(H61A,H61B), C62(H62A,H62B)
6.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C53(H53A,H53B), C54B(H54A,H54B), C46(H46A,H46B), C49(H49A,
 H49B), C20(H20A,H20B), C58(H58A,H58B), C57(H57A,H57B), C44(H44A,H44B),
 C51(H51A,H51B), C52(H52A,H52B), C47B(H47A,H47B), C12(H12A,H12B), C12(H12C,
 H12D), C36B(H36A,H36B), C28(H28A,H28B), C60A(H60C,H60D), C48A(H48A,H48B),
 C54A(H54C,H54D), C1AA(H1AA,H1AB), C0AA(H0AA,H0AB), C36A(H36C,H36D)
6.c Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C37A(H37A,H37B,H37C), C37B(H37D,H37E,H37F)
6.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C31(H31), C35(H35), C15(H15), C19(H19), C23(H23), C27(H27),
 C43(H43), C39(H39), C16(H16), C40(H40), C8(H8), C10(H10), C32(H32), C34(H34),
 C18(H18), C24(H24), C26(H26), C42(H42)
6.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C45(H45A,H45B,H45C), C13A(H13D,H13E,H13F), C29(H29A,H29B,
 H29C)
;
_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
Fe1 Fe 0.74359(2) 0.68634(2) 0.48586(3) 0.01931(11) Uani 1 1 d . . . . .
P3 P 0.74029(5) 0.7500 0.59052(7) 0.0267(2) Uani 1 2 d S T P . .
P1 P 0.73669(5) 0.7500 0.38060(7) 0.0262(2) Uani 1 2 d S T P . .
P4 P 0.81260(5) 0.7500 0.51442(8) 0.0244(2) Uani 1 2 d S T P . .
P2 P 0.67134(5) 0.7500 0.46893(8) 0.0240(2) Uani 1 2 d S T P . .
Na2 Na 0.84321(8) 0.7500 0.69596(12) 0.0391(5) Uani 1 2 d S T P A .
Na1 Na 0.56176(7) 0.7500 0.36996(11) 0.0297(4) Uani 1 2 d S T P B .
O5 O 0.93951(15) 0.7500 0.6738(2) 0.0429(9) Uani 1 2 d S T P . .
O4 O 0.80062(18) 0.7500 0.8286(2) 0.0515(10) Uani 1 2 d S T P . .
O2 O 0.59898(15) 0.7500 0.2276(2) 0.0460(10) Uani 1 2 d S T P . .
O3 O 0.51064(14) 0.7500 0.4965(2) 0.0333(7) Uani 1 2 d S T P . .
O1 O 0.46829(15) 0.7500 0.3108(2) 0.0412(9) Uani 1 2 d S T P . .
C1 C 0.71628(13) 0.62131(11) 0.5527(2) 0.0239(6) Uani 1 1 d . . . . .
C2 C 0.77807(13) 0.62132(11) 0.5445(2) 0.0248(6) Uani 1 1 d . . . . .
C3 C 0.79109(13) 0.62024(11) 0.4562(2) 0.0241(6) Uani 1 1 d . . . . .
C4 C 0.73778(12) 0.61844(11) 0.41136(19) 0.0227(6) Uani 1 1 d . . . . .
C5 C 0.69164(12) 0.61901(11) 0.47038(19) 0.0229(6) Uani 1 1 d . . . . .
C6 C 0.68550(13) 0.61700(12) 0.6344(2) 0.0272(7) Uani 1 1 d . . . . .
C30 C 0.73365(13) 0.60768(12) 0.3206(2) 0.0261(6) Uani 1 1 d . . . . .
C14 C 0.81924(13) 0.61641(12) 0.6144(2) 0.0292(7) Uani 1 1 d . . . . .
C22 C 0.84902(13) 0.61031(12) 0.4201(2) 0.0275(7) Uani 1 1 d . . . . .
C38 C 0.62967(12) 0.61497(11) 0.45008(19) 0.0226(6) Uani 1 1 d . . . . .
C7 C 0.64569(14) 0.65384(13) 0.6609(2) 0.0324(7) Uani 1 1 d . . . . .
H7 H 0.6364 0.6824 0.6259 0.039 Uiso 1 1 calc R . . . .
C11 C 0.69705(15) 0.57530(14) 0.6870(2) 0.0353(8) Uani 1 1 d . . . . .
H11 H 0.7235 0.5493 0.6698 0.042 Uiso 1 1 calc R . . . .
C31 C 0.76255(16) 0.63651(14) 0.2609(2) 0.0379(8) Uani 1 1 d . . . . .
H31 H 0.7837 0.6664 0.2773 0.046 Uiso 1 1 calc R . . . .
C35 C 0.70353(14) 0.56367(13) 0.2930(2) 0.0335(8) Uani 1 1 d . . . . .
H35 H 0.6833 0.5430 0.3323 0.040 Uiso 1 1 calc R . . . .
C15 C 0.81100(15) 0.64207(14) 0.6903(2) 0.0343(8) Uani 1 1 d . . . . .
H15 H 0.7801 0.6660 0.6956 0.041 Uiso 1 1 calc R . . . .
C19 C 0.86571(15) 0.58176(13) 0.6095(3) 0.0395(9) Uani 1 1 d . . . . .
H19 H 0.8727 0.5635 0.5591 0.047 Uiso 1 1 calc R . . . .
C23 C 0.89598(13) 0.64260(13) 0.4342(2) 0.0312(7) Uani 1 1 d . . . . .
H23 H 0.8906 0.6748 0.4620 0.037 Uiso 1 1 calc R . . . .
C27 C 0.85850(15) 0.56474(14) 0.3760(3) 0.0413(9) Uani 1 1 d . . . . .
H27 H 0.8269 0.5427 0.3633 0.050 Uiso 1 1 calc R . . . .
C43 C 0.59270(13) 0.58344(12) 0.4967(2) 0.0275(7) Uani 1 1 d . . . . .
H43 H 0.6071 0.5656 0.5443 0.033 Uiso 1 1 calc R . . . .
C39 C 0.60687(13) 0.64017(12) 0.3804(2) 0.0261(6) Uani 1 1 d . . . . .
H39 H 0.6310 0.6618 0.3475 0.031 Uiso 1 1 calc R . . . .
C16 C 0.84707(17) 0.63343(14) 0.7587(3) 0.0437(9) Uani 1 1 d . . . . .
H16 H 0.8401 0.6514 0.8095 0.052 Uiso 1 1 calc R . . . .
C40 C 0.54914(14) 0.63403(12) 0.3583(2) 0.0292(7) Uani 1 1 d . . . . .
H40 H 0.5347 0.6517 0.3106 0.035 Uiso 1 1 calc R . . . .
C8 C 0.61935(16) 0.64890(15) 0.7385(2) 0.0399(8) Uani 1 1 d . . . . .
H8 H 0.5924 0.6745 0.7557 0.048 Uiso 1 1 calc R . . . .
C10 C 0.67067(16) 0.57094(15) 0.7640(2) 0.0413(9) Uani 1 1 d . . . . .
H10 H 0.6798 0.5422 0.7988 0.050 Uiso 1 1 calc R . . . .
C32 C 0.76101(19) 0.62212(17) 0.1771(2) 0.0492(10) Uani 1 1 d . . . . .
H32 H 0.7810 0.6427 0.1374 0.059 Uiso 1 1 calc R . . . .
C34 C 0.70273(16) 0.54972(16) 0.2093(3) 0.0451(10) Uani 1 1 d . . . . .
H34 H 0.6821 0.5196 0.1926 0.054 Uiso 1 1 calc R . . . .
C18 C 0.90145(18) 0.57390(15) 0.6775(3) 0.0538(12) Uani 1 1 d . . . . .
H18 H 0.9329 0.5505 0.6721 0.065 Uiso 1 1 calc R . . . .
C24 C 0.95055(14) 0.62826(13) 0.4080(2) 0.0343(8) Uani 1 1 d . . . . .
H24 H 0.9820 0.6507 0.4190 0.041 Uiso 1 1 calc R . . . .
C26 C 0.91318(15) 0.55058(15) 0.3500(3) 0.0437(9) Uani 1 1 d . . . . .
H26 H 0.9184 0.5189 0.3206 0.052 Uiso 1 1 calc R . . . .
C42 C 0.53519(13) 0.57777(13) 0.4745(2) 0.0314(7) Uani 1 1 d . . . . .
H42 H 0.5109 0.5565 0.5077 0.038 Uiso 1 1 calc R . . . .
C17 C 0.89290(18) 0.59906(14) 0.7534(3) 0.0505(11) Uani 1 1 d . . . . .
C60B C 0.9636(19) 0.7972(15) 0.623(2) 0.048(6) Uani 0.5 1 d . . . A -1
H60A H 0.9348 0.8194 0.6009 0.058 Uiso 0.5 1 d R . . A -1
H60B H 0.9863 0.8221 0.6550 0.058 Uiso 0.5 1 d R . . A -1
C59 C 0.7398(3) 0.7500 0.8338(4) 0.069(2) Uani 1 2 d S T P A .
H59A H 0.7253 0.7643 0.7819 0.083 Uiso 0.5 1 d R . . . .
H59B H 0.7266 0.7116 0.8445 0.083 Uiso 0.5 1 d R . . . .
C56 C 0.8208(4) 0.7500 0.9128(4) 0.092(3) Uani 1 2 d S T P A .
H56A H 0.8229 0.7115 0.9360 0.111 Uiso 0.5 1 d R . . . .
H56B H 0.8547 0.7682 0.9159 0.111 Uiso 0.5 1 d R . . . .
C41 C 0.51243(13) 0.60263(13) 0.4045(2) 0.0313(7) Uani 1 1 d . . . . .
C50 C 0.6038(4) 0.7001(4) 0.1763(5) 0.051(2) Uani 0.5 1 d . . . B -1
H50A H 0.6260 0.6735 0.2071 0.061 Uiso 0.5 1 calc R . . B -1
H50B H 0.5652 0.6859 0.1638 0.061 Uiso 0.5 1 calc R . . B -1
C53 C 0.6390(4) 0.7844(3) 0.1956(5) 0.0472(19) Uani 0.5 1 d . . . B -1
H53A H 0.6649 0.7966 0.2405 0.057 Uiso 0.5 1 calc R . . B -1
H53B H 0.6192 0.8150 0.1713 0.057 Uiso 0.5 1 calc R . . B -1
C54B C 0.5005(7) 0.7991(7) 0.5412(13) 0.042(3) Uani 0.5 1 d . . . B -1
H54A H 0.5350 0.8215 0.5385 0.050 Uiso 0.5 1 calc R . . B -1
H54B H 0.4678 0.8181 0.5160 0.050 Uiso 0.5 1 calc R . . B -1
C46 C 0.4156(3) 0.7531(11) 0.3586(5) 0.057(3) Uani 0.5 1 d . . . B -1
H46A H 0.4086 0.7892 0.3773 0.068 Uiso 0.5 1 calc R . . B -1
H46B H 0.4177 0.7303 0.4082 0.068 Uiso 0.5 1 calc R . . B -1
C49 C 0.4535(3) 0.743(2) 0.2245(5) 0.057(8) Uani 0.5 1 d . . . B -1
H49A H 0.4596 0.7060 0.2074 0.068 Uiso 0.5 1 calc R . . B -1
H49B H 0.4765 0.7655 0.1880 0.068 Uiso 0.5 1 calc R . . B -1
C9 C 0.63150(16) 0.60730(16) 0.7915(2) 0.0407(9) Uani 1 1 d . . . . .
C33 C 0.73119(18) 0.57867(18) 0.1501(3) 0.0496(10) Uani 1 1 d D U . . .
C25 C 0.96033(14) 0.58196(13) 0.3661(2) 0.0319(7) Uani 1 1 d . . . . .
C20 C 0.9297(2) 0.58606(17) 0.8289(3) 0.0675(15) Uani 1 1 d . . . . .
H20A H 0.9704 0.5834 0.8118 0.081 Uiso 1 1 calc R . . . .
H20B H 0.9265 0.6143 0.8706 0.081 Uiso 1 1 calc R . . . .
C61 C 0.9896(3) 0.7663(3) 0.5481(5) 0.0415(19) Uani 0.5 1 d . . . A -1
H61A H 0.9642 0.7558 0.5060 0.050 Uiso 0.5 1 d R . . A -1
H61B H 1.0152 0.7921 0.5238 0.050 Uiso 0.5 1 d R . . A -1
C58 C 0.7259(5) 0.7885(6) 0.9029(7) 0.097(4) Uani 0.5 1 d . . . A -1
H58A H 0.7197 0.8237 0.8799 0.116 Uiso 0.5 1 calc R . . A -1
H58B H 0.6910 0.7777 0.9338 0.116 Uiso 0.5 1 calc R . . A -1
C57 C 0.7771(6) 0.7873(7) 0.9578(7) 0.121(6) Uani 0.5 1 d . . . A -1
H57A H 0.7670 0.7738 1.0137 0.145 Uiso 0.5 1 calc R . . A -1
H57B H 0.7936 0.8226 0.9640 0.145 Uiso 0.5 1 calc R . . A -1
C44 C 0.44995(14) 0.59601(16) 0.3792(3) 0.0413(9) Uani 1 1 d . . . . .
H44A H 0.4254 0.6135 0.4211 0.050 Uiso 1 1 calc R . . . .
H44B H 0.4439 0.6137 0.3251 0.050 Uiso 1 1 calc R . . . .
C51 C 0.6339(4) 0.7148(3) 0.0981(5) 0.051(2) Uani 0.5 1 d . . . B -1
H51A H 0.6067 0.7282 0.0558 0.061 Uiso 0.5 1 calc R . . B -1
H51B H 0.6555 0.6851 0.0744 0.061 Uiso 0.5 1 calc R . . B -1
C52 C 0.6735(3) 0.756(2) 0.1284(5) 0.050(8) Uani 0.5 1 d . . . B -1
H52A H 0.6839 0.7805 0.0826 0.060 Uiso 0.5 1 calc R . . B -1
H52B H 0.7091 0.7414 0.1520 0.060 Uiso 0.5 1 calc R . . B -1
C47B C 0.3689(3) 0.7354(3) 0.3006(5) 0.053(3) Uani 0.5 1 d . . . B -1
H47A H 0.3661 0.6971 0.2986 0.064 Uiso 0.5 1 calc R . . B -1
H47B H 0.3311 0.7502 0.3163 0.064 Uiso 0.5 1 calc RS T P B -1
C12 C 0.60347(18) 0.6041(2) 0.8771(3) 0.0578(12) Uani 1 1 d D . . . .
H12A H 0.6035 0.6386 0.9045 0.069 Uiso 0.55 1 calc R . . C 1
H12B H 0.6243 0.5792 0.9131 0.069 Uiso 0.55 1 calc R . . C 1
H12C H 0.6122 0.5700 0.9025 0.069 Uiso 0.45 1 calc R . . D 2
H12D H 0.5612 0.6069 0.8709 0.069 Uiso 0.45 1 calc R . . D 2
C36B C 0.7237(4) 0.5602(5) 0.0588(5) 0.055(2) Uani 0.66(2) 1 d D U . E 2
H36A H 0.6983 0.5293 0.0578 0.066 Uiso 0.66(2) 1 calc R . . E 2
H36B H 0.7048 0.5880 0.0261 0.066 Uiso 0.66(2) 1 calc R . . E 2
C28 C 1.02072(15) 0.56549(15) 0.3425(2) 0.0394(8) Uani 1 1 d . . . . .
H28A H 1.0185 0.5363 0.3023 0.047 Uiso 1 1 calc R . . . .
H28B H 1.0403 0.5948 0.3144 0.047 Uiso 1 1 calc R . . . .
C21 C 0.9107(2) 0.53559(18) 0.8675(3) 0.0694(15) Uani 1 1 d . . . . .
H21A H 0.9108 0.5082 0.8250 0.104 Uiso 1 1 calc GR . . . .
H21B H 0.8718 0.5395 0.8901 0.104 Uiso 1 1 calc GR . . . .
H21C H 0.9372 0.5261 0.9125 0.104 Uiso 1 1 calc GR . . . .
C62 C 1.0122(3) 0.7177(3) 0.5885(5) 0.0433(18) Uani 0.5 1 d . . . A -1
H62A H 1.0226 0.6880 0.5494 0.052 Uiso 0.5 1 d R . . A -1
H62B H 1.0408 0.7263 0.6258 0.052 Uiso 0.5 1 d R . . A -1
C45 C 0.43051(17) 0.54016(17) 0.3710(3) 0.0541(11) Uani 1 1 d . . . . .
H45A H 0.4558 0.5218 0.3319 0.081 Uiso 1 1 calc GR . . . .
H45B H 0.3909 0.5392 0.3502 0.081 Uiso 1 1 calc GR . . . .
H45C H 0.4323 0.5232 0.4257 0.081 Uiso 1 1 calc GR . . . .
C13 C 0.5402(3) 0.5851(3) 0.8611(5) 0.0521(19) Uani 0.55 1 d D . . F 1
H13A H 0.5198 0.5823 0.9144 0.078 Uiso 0.55 1 calc R . . F 1
H13B H 0.5203 0.6102 0.8252 0.078 Uiso 0.55 1 calc R . . F 1
H13C H 0.5409 0.5511 0.8338 0.078 Uiso 0.55 1 calc R . . F 1
C13A C 0.6260(4) 0.6495(3) 0.9373(5) 0.050(2) Uani 0.45 1 d D . . F 2
H13D H 0.6678 0.6469 0.9433 0.075 Uiso 0.45 1 calc GR . . F 2
H13E H 0.6078 0.6460 0.9921 0.075 Uiso 0.45 1 calc GR . . F 2
H13F H 0.6160 0.6833 0.9132 0.075 Uiso 0.45 1 calc GR . . F 2
C37A C 0.7511(11) 0.5214(5) 0.0259(10) 0.063(5) Uani 0.34(2) 1 d D U . E 1
H37A H 0.7545 0.5211 -0.0351 0.095 Uiso 0.34(2) 1 calc R . . E 1
H37B H 0.7876 0.5103 0.0507 0.095 Uiso 0.34(2) 1 calc R . . E 1
H37C H 0.7205 0.4976 0.0431 0.095 Uiso 0.34(2) 1 calc R . . E 1
C37B C 0.7783(4) 0.5472(7) 0.0199(5) 0.084(5) Uani 0.66(2) 1 d D U . E 2
H37D H 0.7716 0.5357 -0.0376 0.126 Uiso 0.66(2) 1 calc R . . E 2
H37E H 0.8033 0.5778 0.0197 0.126 Uiso 0.66(2) 1 calc R . . E 2
H37F H 0.7969 0.5191 0.0513 0.126 Uiso 0.66(2) 1 calc R . . E 2
C29 C 1.05555(19) 0.5490(2) 0.4159(3) 0.0692(15) Uani 1 1 d . . . . .
H29A H 1.0935 0.5375 0.3972 0.104 Uiso 1 1 calc GR . . . .
H29B H 1.0361 0.5204 0.4446 0.104 Uiso 1 1 calc GR . . . .
H29C H 1.0599 0.5784 0.4543 0.104 Uiso 1 1 calc GR . . . .
C60A C 0.9605(18) 0.7078(15) 0.645(2) 0.047(5) Uani 0.5 1 d . . . A -1
H60C H 0.9305 0.6892 0.6129 0.057 Uiso 0.5 1 calc R . . A -1
H60D H 0.9723 0.6853 0.6919 0.057 Uiso 0.5 1 calc R . . A -1
C48A C 0.3896(3) 0.7569(15) 0.2212(6) 0.099(8) Uani 0.5 1 d . . . B -1
H48A H 0.3842 0.7951 0.2186 0.119 Uiso 0.5 1 calc R . . B -1
H48B H 0.3702 0.7406 0.1729 0.119 Uiso 0.5 1 calc R . . B -1
C54A C 0.5163(6) 0.7100(6) 0.5539(12) 0.037(3) Uani 0.5 1 d . . . B -1
H54C H 0.5510 0.6891 0.5416 0.045 Uiso 0.5 1 calc R . . B -1
H54D H 0.4823 0.6868 0.5519 0.045 Uiso 0.5 1 calc R . . B -1
C1AA C 0.4876(4) 0.7855(4) 0.6276(5) 0.050(2) Uani 0.5 1 d . . . B -1
H1AA H 0.4459 0.7798 0.6358 0.059 Uiso 0.5 1 calc R . . B -1
H1AB H 0.5008 0.8129 0.6665 0.059 Uiso 0.5 1 calc R . . B -1
C0AA C 0.5214(4) 0.7353(3) 0.6399(5) 0.045(2) Uani 0.5 1 d . . . B -1
H0AA H 0.5039 0.7133 0.6838 0.054 Uiso 0.5 1 calc R . . B -1
H0AB H 0.5620 0.7424 0.6545 0.054 Uiso 0.5 1 calc R . . B -1
C36A C 0.7376(11) 0.5736(7) 0.0537(9) 0.055(2) Uani 0.34(2) 1 d D U . E 1
H36C H 0.7012 0.5847 0.0271 0.066 Uiso 0.34(2) 1 calc R . . E 1
H36D H 0.7682 0.5974 0.0346 0.066 Uiso 0.34(2) 1 calc R . . E 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
Fe1 P3 2.3463(9) . ?
Fe1 P1 2.3575(9) . ?
Fe1 P4 2.3390(9) . ?
Fe1 P2 2.3626(9) . ?
Fe1 C1 2.086(3) . ?
Fe1 C2 2.080(3) . ?
Fe1 C3 2.083(3) . ?
Fe1 C4 2.121(3) . ?
Fe1 C5 2.127(3) . ?
P3 Fe1 2.3463(9) 7_575 ?
P3 P4 2.0782(17) . ?
P3 P2 2.5246(16) . ?
P3 Na2 2.931(2) . ?
P1 Fe1 2.3575(9) 7_575 ?
P1 P2 2.0778(17) . ?
P4 Fe1 2.3390(9) 7_575 ?
P4 Na2 2.997(2) . ?
P2 Fe1 2.3626(9) 7_575 ?
P2 Na1 3.003(2) . ?
Na2 O5 2.268(4) . ?
Na2 O4 2.346(4) . ?
Na1 O2 2.441(4) . ?
Na1 O3 2.351(4) . ?
Na1 O1 2.372(4) . ?
O5 C60B 1.57(3) . ?
O5 C60A 1.28(3) 7_575 ?
O5 C60A 1.28(3) . ?
O4 C59 1.418(8) . ?
O4 C56 1.430(8) . ?
O2 C50 1.529(9) . ?
O2 C53 1.383(9) . ?
O3 C54B 1.473(19) . ?
O3 C54A 1.39(2) . ?
O1 C46 1.447(7) . ?
O1 C49 1.440(11) . ?
C1 C2 1.444(4) . ?
C1 C5 1.441(4) . ?
C1 C6 1.497(4) . ?
C2 C3 1.448(4) . ?
C2 C14 1.480(4) . ?
C3 C4 1.434(4) . ?
C3 C22 1.489(4) . ?
C4 C5 1.431(4) . ?
C4 C30 1.484(4) . ?
C5 C38 1.482(4) . ?
C6 C7 1.392(5) . ?
C6 C11 1.391(4) . ?
C30 C31 1.385(5) . ?
C30 C35 1.404(4) . ?
C14 C15 1.398(5) . ?
C14 C19 1.403(5) . ?
C22 C23 1.391(4) . ?
C22 C27 1.387(5) . ?
C38 C43 1.399(4) . ?
C38 C39 1.396(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.389(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.386(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.387(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.392(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.398(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.378(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.376(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.393(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.386(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.396(5) . ?
C17 C20 1.519(5) . ?
C60B H60A 0.9489 . ?
C60B H60B 0.9777 . ?
C60B C61 1.56(4) . ?
C59 H59A 0.9701 . ?
C59 H59B 1.0486 . ?
C59 C58 1.521(12) . ?
C56 H56A 1.0588 . ?
C56 H56B 0.9183 . ?
C56 C57 1.573(13) . ?
C41 C44 1.519(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.485(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.52(3) . ?
C54B H54A 0.9900 . ?
C54B H54B 0.9900 . ?
C54B C1AA 1.46(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47B 1.502(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48A 1.532(18) . ?
C9 C12 1.521(5) . ?
C33 C36B 1.549(8) . ?
C33 C36A 1.558(14) . ?
C25 C28 1.516(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.505(6) . ?
C61 H61A 0.9371 . ?
C61 H61B 0.9723 . ?
C61 C62 1.504(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.481(16) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.512(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.50(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C47B H47A 0.9900 . ?
C47B H47B 0.9900 . ?
C47B C48A 1.470(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C13 1.573(7) . ?
C12 C13A 1.602(7) . ?
C36B H36A 0.9900 . ?
C36B H36B 0.9900 . ?
C36B C37B 1.455(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.491(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C62 H62A 1.0169 . ?
C62 H62B 0.9218 . ?
C62 C60A 1.53(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C37A C36A 1.448(16) . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C54A C0AA 1.529(19) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C1AA C0AA 1.526(10) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?

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
P3 Fe1 P1 91.41(3) . . ?
P3 Fe1 P2 64.84(4) . . ?
P1 Fe1 P2 52.23(4) . . ?
P4 Fe1 P3 52.66(4) . . ?
P4 Fe1 P1 72.55(4) . . ?
P4 Fe1 P2 91.44(3) . . ?
C1 Fe1 P3 100.51(9) . . ?
C1 Fe1 P1 154.75(9) . . ?
C1 Fe1 P4 132.07(9) . . ?
C1 Fe1 P2 113.48(9) . . ?
C1 Fe1 C4 67.01(12) . . ?
C1 Fe1 C5 39.98(12) . . ?
C2 Fe1 P3 104.55(9) . . ?
C2 Fe1 P1 155.32(9) . . ?
C2 Fe1 P4 102.13(9) . . ?
C2 Fe1 P2 152.14(9) . . ?
C2 Fe1 C1 40.55(11) . . ?
C2 Fe1 C3 40.70(12) . . ?
C2 Fe1 C4 67.44(12) . . ?
C2 Fe1 C5 67.46(12) . . ?
C3 Fe1 P3 138.65(9) . . ?
C3 Fe1 P1 116.09(9) . . ?
C3 Fe1 P4 104.62(8) . . ?
C3 Fe1 P2 156.51(9) . . ?
C3 Fe1 C1 67.92(12) . . ?
C3 Fe1 C4 39.88(11) . . ?
C3 Fe1 C5 67.03(11) . . ?
C4 Fe1 P3 167.40(9) . . ?
C4 Fe1 P1 99.49(9) . . ?
C4 Fe1 P4 136.97(8) . . ?
C4 Fe1 P2 117.46(8) . . ?
C4 Fe1 C5 39.38(11) . . ?
C5 Fe1 P3 129.32(9) . . ?
C5 Fe1 P1 116.35(9) . . ?
C5 Fe1 P4 169.54(8) . . ?
C5 Fe1 P2 98.46(8) . . ?
Fe1 P3 Fe1 88.56(4) 7_575 . ?
Fe1 P3 P2 57.89(3) 7_575 . ?
Fe1 P3 P2 57.89(3) . . ?
Fe1 P3 Na2 112.69(5) . . ?
Fe1 P3 Na2 112.69(5) 7_575 . ?
P4 P3 Fe1 63.49(4) . 7_575 ?
P4 P3 Fe1 63.49(4) . . ?
P4 P3 P2 93.49(6) . . ?
P4 P3 Na2 71.18(6) . . ?
P2 P3 Na2 164.67(7) . . ?
Fe1 P1 Fe1 88.03(4) . 7_575 ?
P2 P1 Fe1 64.01(4) . . ?
P2 P1 Fe1 64.01(4) . 7_575 ?
Fe1 P4 Fe1 88.91(4) 7_575 . ?
Fe1 P4 Na2 110.69(4) . . ?
Fe1 P4 Na2 110.69(4) 7_575 . ?
P3 P4 Fe1 63.85(3) . 7_575 ?
P3 P4 Fe1 63.85(3) . . ?
P3 P4 Na2 67.79(6) . . ?
Fe1 P2 Fe1 87.79(4) . 7_575 ?
Fe1 P2 P3 57.27(3) 7_575 . ?
Fe1 P2 P3 57.27(3) . . ?
Fe1 P2 Na1 131.65(3) . . ?
Fe1 P2 Na1 131.66(3) 7_575 . ?
P3 P2 Na1 161.35(7) . . ?
P1 P2 Fe1 63.76(4) . . ?
P1 P2 Fe1 63.76(4) . 7_575 ?
P1 P2 P3 93.53(6) . . ?
P1 P2 Na1 105.12(7) . . ?
P3 Na2 P4 41.03(4) . . ?
O5 Na2 P3 135.75(13) . . ?
O5 Na2 P4 94.72(12) . . ?
O5 Na2 O4 124.01(16) . . ?
O4 Na2 P3 100.24(12) . . ?
O4 Na2 P4 141.27(13) . . ?
O2 Na1 P2 101.13(11) . . ?
O3 Na1 P2 88.48(10) . . ?
O3 Na1 O2 170.39(15) . . ?
O3 Na1 O1 83.17(14) . . ?
O1 Na1 P2 171.65(12) . . ?
O1 Na1 O2 87.22(14) . . ?
C60B O5 Na2 115.8(16) . . ?
C60A O5 Na2 115.8(19) 7_575 . ?
C60A O5 Na2 115.8(19) . . ?
C60A O5 C60B 109.5(7) . . ?
C60A O5 C60B 10(3) 7_575 . ?
C60A O5 C60A 116(4) 7_575 . ?
C59 O4 Na2 118.3(4) . . ?
C59 O4 C56 105.8(5) . . ?
C56 O4 Na2 135.8(4) . . ?
C50 O2 Na1 121.9(3) . . ?
C53 O2 Na1 125.8(4) . . ?
C53 O2 C50 106.8(5) . . ?
C54B O3 Na1 120.1(8) . . ?
C54A O3 Na1 121.6(8) . . ?
C54A O3 C54B 109.2(6) . . ?
C46 O1 Na1 124.4(3) . . ?
C49 O1 Na1 127.1(4) . . ?
C49 O1 C46 108.3(5) . . ?
C2 C1 Fe1 69.48(16) . . ?
C2 C1 C6 123.8(3) . . ?
C5 C1 Fe1 71.52(16) . . ?
C5 C1 C2 108.2(3) . . ?
C5 C1 C6 127.5(3) . . ?
C6 C1 Fe1 130.9(2) . . ?
C1 C2 Fe1 69.98(16) . . ?
C1 C2 C3 107.4(3) . . ?
C1 C2 C14 125.1(3) . . ?
C3 C2 Fe1 69.79(16) . . ?
C3 C2 C14 127.1(3) . . ?
C14 C2 Fe1 131.3(2) . . ?
C2 C3 Fe1 69.52(16) . . ?
C2 C3 C22 124.9(3) . . ?
C4 C3 Fe1 71.47(16) . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 C22 125.6(3) . . ?
C22 C3 Fe1 135.2(2) . . ?
C3 C4 Fe1 68.65(16) . . ?
C3 C4 C30 123.6(3) . . ?
C5 C4 Fe1 70.53(17) . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 C30 127.0(3) . . ?
C30 C4 Fe1 135.2(2) . . ?
C1 C5 Fe1 68.51(16) . . ?
C1 C5 C38 126.3(3) . . ?
C4 C5 Fe1 70.09(16) . . ?
C4 C5 C1 108.0(3) . . ?
C4 C5 C38 125.7(3) . . ?
C38 C5 Fe1 129.5(2) . . ?
C7 C6 C1 122.3(3) . . ?
C11 C6 C1 119.7(3) . . ?
C11 C6 C7 118.0(3) . . ?
C31 C30 C4 123.1(3) . . ?
C31 C30 C35 117.1(3) . . ?
C35 C30 C4 119.5(3) . . ?
C15 C14 C2 122.0(3) . . ?
C15 C14 C19 117.0(3) . . ?
C19 C14 C2 120.7(3) . . ?
C23 C22 C3 123.0(3) . . ?
C27 C22 C3 119.2(3) . . ?
C27 C22 C23 117.6(3) . . ?
C43 C38 C5 121.4(3) . . ?
C39 C38 C5 120.8(3) . . ?
C39 C38 C43 117.6(3) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(4) . . ?
C32 C31 H31 119.6 . . ?
C30 C35 H35 119.3 . . ?
C34 C35 C30 121.4(3) . . ?
C34 C35 H35 119.3 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.7(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C27 H27 119.3 . . ?
C22 C27 C26 121.4(3) . . ?
C26 C27 H27 119.3 . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 121.0(3) . . ?
C42 C43 H43 119.5 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(3) . . ?
C40 C39 H39 119.5 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(3) . . ?
C41 C40 H40 119.3 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.7(4) . . ?
C9 C8 H8 119.2 . . ?
C11 C10 H10 119.2 . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 H10 119.2 . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 121.9(4) . . ?
C33 C32 H32 119.0 . . ?
C35 C34 H34 119.3 . . ?
C33 C34 C35 121.3(4) . . ?
C33 C34 H34 119.3 . . ?
C19 C18 H18 118.9 . . ?
C19 C18 C17 122.3(4) . . ?
C17 C18 H18 118.9 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.7(3) . . ?
C25 C24 H24 119.2 . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.1(3) . . ?
C25 C26 H26 119.4 . . ?
C43 C42 H42 119.3 . . ?
C43 C42 C41 121.5(3) . . ?
C41 C42 H42 119.3 . . ?
C16 C17 C18 117.3(3) . . ?
C16 C17 C20 121.6(4) . . ?
C18 C17 C20 120.9(4) . . ?
O5 C60B H60A 114.0 . . ?
O5 C60B H60B 115.2 . . ?
H60A C60B H60B 100.5 . . ?
C61 C60B O5 98(2) . . ?
C61 C60B H60A 107.2 . . ?
C61 C60B H60B 122.0 . . ?
O4 C59 H59A 107.3 . . ?
O4 C59 H59B 107.5 . . ?
O4 C59 C58 104.8(6) . . ?
H59A C59 H59B 113.4 . . ?
C58 C59 H59A 107.7 . . ?
C58 C59 H59B 115.6 . . ?
O4 C56 H56A 110.3 . . ?
O4 C56 H56B 109.5 . . ?
O4 C56 C57 102.7(7) . . ?
H56A C56 H56B 114.8 . . ?
C57 C56 H56A 116.0 . . ?
C57 C56 H56B 102.6 . . ?
C40 C41 C42 117.5(3) . . ?
C40 C41 C44 120.7(3) . . ?
C42 C41 C44 121.8(3) . . ?
O2 C50 H50A 110.5 . . ?
O2 C50 H50B 110.5 . . ?
H50A C50 H50B 108.7 . . ?
C51 C50 O2 106.0(7) . . ?
C51 C50 H50A 110.5 . . ?
C51 C50 H50B 110.5 . . ?
O2 C53 H53A 110.0 . . ?
O2 C53 H53B 110.0 . . ?
O2 C53 C52 108.3(18) . . ?
H53A C53 H53B 108.4 . . ?
C52 C53 H53A 110.0 . . ?
C52 C53 H53B 110.0 . . ?
O3 C54B H54A 110.4 . . ?
O3 C54B H54B 110.4 . . ?
H54A C54B H54B 108.6 . . ?
C1AA C54B O3 106.8(12) . . ?
C1AA C54B H54A 110.4 . . ?
C1AA C54B H54B 110.4 . . ?
O1 C46 H46A 110.6 . . ?
O1 C46 H46B 110.6 . . ?
O1 C46 C47B 105.6(6) . . ?
H46A C46 H46B 108.8 . . ?
C47B C46 H46A 110.6 . . ?
C47B C46 H46B 110.6 . . ?
O1 C49 H49A 111.1 . . ?
O1 C49 H49B 111.1 . . ?
O1 C49 C48A 103.5(12) . . ?
H49A C49 H49B 109.0 . . ?
C48A C49 H49A 111.1 . . ?
C48A C49 H49B 111.1 . . ?
C8 C9 C12 120.3(4) . . ?
C10 C9 C8 117.3(3) . . ?
C10 C9 C12 122.4(4) . . ?
C32 C33 C36B 126.8(7) . . ?
C32 C33 C36A 109.3(9) . . ?
C34 C33 C32 117.5(4) . . ?
C34 C33 C36B 115.6(6) . . ?
C34 C33 C36A 133.2(9) . . ?
C24 C25 C26 117.5(3) . . ?
C24 C25 C28 120.9(3) . . ?
C26 C25 C28 121.6(3) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 C17 110.7(3) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C60B C61 H61A 117.0 . . ?
C60B C61 H61B 101.5 . . ?
H61A C61 H61B 107.1 . . ?
C62 C61 C60B 103.2(13) . . ?
C62 C61 H61A 106.9 . . ?
C62 C61 H61B 121.8 . . ?
C59 C58 H58A 110.9 . . ?
C59 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?
C57 C58 C59 104.4(9) . . ?
C57 C58 H58A 110.9 . . ?
C57 C58 H58B 110.9 . . ?
C56 C57 H57A 110.7 . . ?
C56 C57 H57B 110.7 . . ?
C58 C57 C56 105.1(9) . . ?
C58 C57 H57A 110.7 . . ?
C58 C57 H57B 110.7 . . ?
H57A C57 H57B 108.8 . . ?
C41 C44 H44A 108.6 . . ?
C41 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 C41 114.6(3) . . ?
C45 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
C50 C51 H51A 111.5 . . ?
C50 C51 H51B 111.5 . . ?
C50 C51 C52 101.5(7) . . ?
H51A C51 H51B 109.3 . . ?
C52 C51 H51A 111.5 . . ?
C52 C51 H51B 111.5 . . ?
C53 C52 H52A 110.9 . . ?
C53 C52 H52B 110.9 . . ?
C51 C52 C53 104.1(9) . . ?
C51 C52 H52A 110.9 . . ?
C51 C52 H52B 110.9 . . ?
H52A C52 H52B 109.0 . . ?
C46 C47B H47A 111.6 . . ?
C46 C47B H47B 111.6 . . ?
H47A C47B H47B 109.4 . . ?
C48A C47B C46 100.6(11) . . ?
C48A C47B H47A 111.6 . . ?
C48A C47B H47B 111.6 . . ?
C9 C12 H12A 110.6 . . ?
C9 C12 H12B 110.6 . . ?
C9 C12 H12C 109.4 . . ?
C9 C12 H12D 109.4 . . ?
C9 C12 C13 105.7(4) . . ?
C9 C12 C13A 111.3(4) . . ?
H12A C12 H12B 108.7 . . ?
H12C C12 H12D 108.0 . . ?
C13 C12 H12A 110.6 . . ?
C13 C12 H12B 110.6 . . ?
C13A C12 H12C 109.4 . . ?
C13A C12 H12D 109.4 . . ?
C33 C36B H36A 109.2 . . ?
C33 C36B H36B 109.2 . . ?
H36A C36B H36B 107.9 . . ?
C37B C36B C33 112.2(8) . . ?
C37B C36B H36A 109.2 . . ?
C37B C36B H36B 109.2 . . ?
C25 C28 H28A 109.1 . . ?
C25 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 C25 112.7(3) . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C61 C62 H62A 116.2 . . ?
C61 C62 H62B 109.4 . . ?
C61 C62 C60A 96.8(18) . . ?
H62A C62 H62B 114.0 . . ?
C60A C62 H62A 115.5 . . ?
C60A C62 H62B 103.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13A H13D 109.5 . . ?
C12 C13A H13E 109.5 . . ?
C12 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O5 C60A C62 112(3) . . ?
O5 C60A H60C 109.2 . . ?
O5 C60A H60D 109.2 . . ?
C62 C60A H60C 109.2 . . ?
C62 C60A H60D 109.2 . . ?
H60C C60A H60D 107.9 . . ?
C49 C48A H48A 111.5 . . ?
C49 C48A H48B 111.5 . . ?
C47B C48A C49 101.4(14) . . ?
C47B C48A H48A 111.5 . . ?
C47B C48A H48B 111.5 . . ?
H48A C48A H48B 109.3 . . ?
O3 C54A H54C 110.4 . . ?
O3 C54A H54D 110.4 . . ?
O3 C54A C0AA 106.8(10) . . ?
H54C C54A H54D 108.6 . . ?
C0AA C54A H54C 110.4 . . ?
C0AA C54A H54D 110.4 . . ?
C54B C1AA H1AA 111.2 . . ?
C54B C1AA H1AB 111.2 . . ?
C54B C1AA C0AA 102.7(8) . . ?
H1AA C1AA H1AB 109.1 . . ?
C0AA C1AA H1AA 111.2 . . ?
C0AA C1AA H1AB 111.2 . . ?
C54A C0AA H0AA 111.4 . . ?
C54A C0AA H0AB 111.4 . . ?
C1AA C0AA C54A 101.8(9) . . ?
C1AA C0AA H0AA 111.4 . . ?
C1AA C0AA H0AB 111.4 . . ?
H0AA C0AA H0AB 109.3 . . ?
C33 C36A H36C 108.8 . . ?
C33 C36A H36D 108.8 . . ?
C37A C36A C33 113.9(14) . . ?
C37A C36A H36C 108.8 . . ?
C37A C36A H36D 108.8 . . ?
H36C C36A H36D 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C1 C2 C3 -60.1(2) . . . . ?
Fe1 C1 C2 C14 127.1(3) . . . . ?
Fe1 C1 C5 C4 59.2(2) . . . . ?
Fe1 C1 C5 C38 -124.0(3) . . . . ?
Fe1 C1 C6 C7 32.8(4) . . . . ?
Fe1 C1 C6 C11 -146.4(3) . . . . ?
Fe1 C2 C3 C4 -61.4(2) . . . . ?
Fe1 C2 C3 C22 131.5(3) . . . . ?
Fe1 C2 C14 C15 52.2(4) . . . . ?
Fe1 C2 C14 C19 -133.7(3) . . . . ?
Fe1 C3 C4 C5 -59.5(2) . . . . ?
Fe1 C3 C4 C30 131.0(3) . . . . ?
Fe1 C3 C22 C23 33.1(5) . . . . ?
Fe1 C3 C22 C27 -152.4(3) . . . . ?
Fe1 C4 C5 C1 -58.20(19) . . . . ?
Fe1 C4 C5 C38 124.9(3) . . . . ?
Fe1 C4 C30 C31 37.1(5) . . . . ?
Fe1 C4 C30 C35 -148.9(3) . . . . ?
Fe1 C5 C38 C43 -130.5(3) . . . . ?
Fe1 C5 C38 C39 53.4(4) . . . . ?
Na2 O5 C60B C61 -119.7(16) . . . . ?
Na2 O5 C60A C62 148.0(19) . . . . ?
Na2 O4 C59 C58 -137.7(6) . . . . ?
Na2 O4 C56 C57 141.3(7) . . . . ?
Na1 O2 C50 C51 -173.8(5) . . . . ?
Na1 O2 C53 C52 149.5(8) . . . . ?
Na1 O3 C54B C1AA -159.8(7) . . . . ?
Na1 O3 C54A C0AA 136.0(8) . . . . ?
Na1 O1 C46 C47B -162.9(7) . . . . ?
Na1 O1 C49 C48A -169.4(17) . . . . ?
O5 C60B C61 C62 -36(2) . . . . ?
O4 C59 C58 C57 -27.4(11) . . . . ?
O4 C56 C57 C58 20.5(12) . . . . ?
O2 C50 C51 C52 33.4(17) . . . . ?
O2 C53 C52 C51 26(2) . . . . ?
O3 C54B C1AA C0AA 29.7(12) . . . . ?
O3 C54A C0AA C1AA 28.6(11) . . . . ?
O1 C46 C47B C48A -36(2) . . . . ?
O1 C49 C48A C47B -38(4) . . . . ?
C1 C2 C3 Fe1 60.2(2) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C1 C2 C3 C22 -168.3(3) . . . . ?
C1 C2 C14 C15 -41.2(5) . . . . ?
C1 C2 C14 C19 132.8(3) . . . . ?
C1 C5 C38 C43 -39.6(4) . . . . ?
C1 C5 C38 C39 144.3(3) . . . . ?
C1 C6 C7 C8 -178.2(3) . . . . ?
C1 C6 C11 C10 178.0(3) . . . . ?
C2 C1 C5 Fe1 -60.1(2) . . . . ?
C2 C1 C5 C4 -0.9(3) . . . . ?
C2 C1 C5 C38 176.0(3) . . . . ?
C2 C1 C6 C7 124.1(3) . . . . ?
C2 C1 C6 C11 -55.2(4) . . . . ?
C2 C3 C4 Fe1 60.2(2) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C2 C3 C4 C30 -168.9(3) . . . . ?
C2 C3 C22 C23 -62.4(5) . . . . ?
C2 C3 C22 C27 112.1(4) . . . . ?
C2 C14 C15 C16 173.8(3) . . . . ?
C2 C14 C19 C18 -174.5(3) . . . . ?
C3 C2 C14 C15 147.3(3) . . . . ?
C3 C2 C14 C19 -38.6(5) . . . . ?
C3 C4 C5 Fe1 58.3(2) . . . . ?
C3 C4 C5 C1 0.1(3) . . . . ?
C3 C4 C5 C38 -176.8(3) . . . . ?
C3 C4 C30 C31 -55.7(4) . . . . ?
C3 C4 C30 C35 118.3(3) . . . . ?
C3 C22 C23 C24 171.8(3) . . . . ?
C3 C22 C27 C26 -172.0(4) . . . . ?
C4 C3 C22 C23 132.7(3) . . . . ?
C4 C3 C22 C27 -52.8(5) . . . . ?
C4 C5 C38 C43 136.7(3) . . . . ?
C4 C5 C38 C39 -39.4(4) . . . . ?
C4 C30 C31 C32 174.6(3) . . . . ?
C4 C30 C35 C34 -174.5(3) . . . . ?
C5 C1 C2 Fe1 61.4(2) . . . . ?
C5 C1 C2 C3 1.3(3) . . . . ?
C5 C1 C2 C14 -171.5(3) . . . . ?
C5 C1 C6 C7 -65.0(4) . . . . ?
C5 C1 C6 C11 115.8(4) . . . . ?
C5 C4 C30 C31 136.7(3) . . . . ?
C5 C4 C30 C35 -49.3(4) . . . . ?
C5 C38 C43 C42 -176.6(3) . . . . ?
C5 C38 C39 C40 176.2(3) . . . . ?
C6 C1 C2 Fe1 -126.2(3) . . . . ?
C6 C1 C2 C3 173.7(3) . . . . ?
C6 C1 C2 C14 0.9(5) . . . . ?
C6 C1 C5 Fe1 127.9(3) . . . . ?
C6 C1 C5 C4 -173.0(3) . . . . ?
C6 C1 C5 C38 3.9(5) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C6 C11 C10 C9 0.7(6) . . . . ?
C30 C4 C5 Fe1 -132.6(3) . . . . ?
C30 C4 C5 C1 169.2(3) . . . . ?
C30 C4 C5 C38 -7.7(5) . . . . ?
C30 C31 C32 C33 -0.4(6) . . . . ?
C30 C35 C34 C33 -0.4(6) . . . . ?
C14 C2 C3 Fe1 -127.2(3) . . . . ?
C14 C2 C3 C4 171.4(3) . . . . ?
C14 C2 C3 C22 4.3(5) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C14 C19 C18 C17 0.8(6) . . . . ?
C22 C3 C4 Fe1 -132.8(3) . . . . ?
C22 C3 C4 C5 167.7(3) . . . . ?
C22 C3 C4 C30 -1.9(5) . . . . ?
C22 C23 C24 C25 0.9(6) . . . . ?
C22 C27 C26 C25 -1.0(7) . . . . ?
C38 C43 C42 C41 0.9(5) . . . . ?
C38 C39 C40 C41 -0.1(5) . . . . ?
C7 C6 C11 C10 -1.2(5) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C7 C8 C9 C12 177.9(4) . . . . ?
C11 C6 C7 C8 1.0(5) . . . . ?
C11 C10 C9 C8 0.0(6) . . . . ?
C11 C10 C9 C12 -178.0(4) . . . . ?
C31 C30 C35 C34 -0.1(5) . . . . ?
C31 C32 C33 C34 0.0(6) . . . . ?
C31 C32 C33 C36B 176.7(6) . . . . ?
C31 C32 C33 C36A 179.6(10) . . . . ?
C35 C30 C31 C32 0.5(5) . . . . ?
C35 C34 C33 C32 0.4(6) . . . . ?
C35 C34 C33 C36B -176.7(5) . . . . ?
C35 C34 C33 C36A -179.1(12) . . . . ?
C15 C14 C19 C18 -0.1(5) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C15 C16 C17 C20 -175.2(4) . . . . ?
C19 C14 C15 C16 -0.5(5) . . . . ?
C19 C18 C17 C16 -0.9(6) . . . . ?
C19 C18 C17 C20 174.6(4) . . . . ?
C23 C22 C27 C26 2.8(6) . . . . ?
C23 C24 C25 C26 1.0(6) . . . . ?
C23 C24 C25 C28 -176.4(3) . . . . ?
C27 C22 C23 C24 -2.8(5) . . . . ?
C27 C26 C25 C24 -1.0(6) . . . . ?
C27 C26 C25 C28 176.4(4) . . . . ?
C43 C38 C39 C40 0.0(4) . . . . ?
C43 C42 C41 C40 -1.0(5) . . . . ?
C43 C42 C41 C44 179.1(3) . . . . ?
C39 C38 C43 C42 -0.4(5) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C39 C40 C41 C44 -179.5(3) . . . . ?
C16 C17 C20 C21 98.3(5) . . . . ?
C40 C41 C44 C45 127.6(4) . . . . ?
C8 C9 C12 C13 77.0(5) . . . . ?
C8 C9 C12 C13A -67.4(6) . . . . ?
C10 C9 C12 C13 -105.0(5) . . . . ?
C10 C9 C12 C13A 110.6(6) . . . . ?
C32 C33 C36B C37B 62.4(17) . . . . ?
C32 C33 C36A C37A 134(2) . . . . ?
C34 C33 C36B C37B -120.8(14) . . . . ?
C34 C33 C36A C37A -46(3) . . . . ?
C18 C17 C20 C21 -77.0(6) . . . . ?
C24 C25 C28 C29 71.8(5) . . . . ?
C26 C25 C28 C29 -105.5(5) . . . . ?
C42 C41 C44 C45 -52.5(5) . . . . ?
C60B O5 C60A C62 15.0(17) . . . . ?
C60B C61 C62 C60A 43(3) . . . . ?
C59 O4 C56 C57 -38.7(7) . . . . ?
C59 C58 C57 C56 3.8(13) . . . . ?
C56 O4 C59 C58 42.3(6) . . . . ?
C50 O2 C53 C52 -4.5(11) . . . . ?
C50 C51 C52 C53 -36(2) . . . . ?
C53 O2 C50 C51 -18.5(9) . . . . ?
C54B O3 C54A C0AA -10.9(9) . . . . ?
C54B C1AA C0AA C54A -35.0(12) . . . . ?
C46 O1 C49 C48A 16(4) . . . . ?
C46 C47B C48A C49 45(3) . . . . ?
C49 O1 C46 C47B 12(3) . . . . ?
C61 C62 C60A O5 -38(3) . . . . ?
C60A O5 C60B C61 13.4(9) . . . . ?
C60A O5 C60B C61 148(21) 7_575 . . . ?
C60A O5 C60A C62 7(6) 7_575 . . . ?
C54A O3 C54B C1AA -12.3(11) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems 700'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.378
_oxdiff_exptl_absorpt_empirical_full_min 0.703
####################################################################### 
# 
# 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_4mb
_database_code_depnum_ccdc_archive 'CCDC 1583280'
_audit_update_record             
;
2018-02-07 deposited with the CCDC.
2018-02-08 downloaded from the CCDC.
;
_audit_creation_date             2018-02-07
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5467)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
;
C101.68 H110.93 Fe2 Na O2.81 P4, 
0.2 thf, 0.8 hexane
;
_chemical_formula_sum            'C101.69 H110.94 Fe2 Na O2.81 P4'
_chemical_formula_weight         1636.62
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   23.4789(3)
_cell_length_b                   24.3950(2)
_cell_length_c                   16.5309(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9468.37(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28597
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.3520
_cell_measurement_theta_min      3.7020
_shelx_estimated_absorpt_T_max   0.700
_shelx_estimated_absorpt_T_min   0.500
_exptl_absorpt_coefficient_mu    3.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;

CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3466
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            108153
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.505
_diffrn_reflns_theta_min         3.229
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;

List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -125.00 -79.00   1.00    5.00    --  -43.98 -99.00-180.00   46
  2  ω    -97.00  -2.00   1.00    5.00    --  -43.98 125.00-180.00   95
  3  ω    -28.00  68.00   1.00    5.00    --   43.98 -37.00-180.00   96
  4  ω     34.00 129.00   1.00   20.00    --  104.50 -45.00-120.00   95
  5  ω     21.00 109.00   1.00   20.00    --  104.50 -94.00 -90.00   88
  6  ω     73.00 178.00   1.00   20.00    --  104.50 125.00 -90.00  105
  7  ω     80.00 175.00   1.00   20.00    --  104.50  45.00-120.00   95
  8  ω   -114.00 -18.00   1.00    5.00    --  -43.98 -57.00 -60.00   96
  9  ω   -114.00 -18.00   1.00    5.00    --  -43.98 -57.00-180.00   96
 10  ω     65.00 178.00   1.00   20.00    --  104.50  15.00  60.00  113
 11  ω     80.00 175.00   1.00   20.00    --  104.50  45.00 120.00   95
 12  ω     73.00 178.00   1.00   20.00    --  104.50  77.00 -30.00  105
 13  ω     73.00 178.00   1.00   20.00    --  104.50  77.00-180.00  105
 14  ω   -118.00 -12.00   1.00    5.00    --  -43.98 -77.00  60.00  106
 15  ω     73.00 118.00   1.00    5.00    --   43.98 125.00-180.00   45
 16  ω     30.00 136.00   1.00   20.00    --  104.50 -77.00   0.00  106
 17  ω     78.00 174.00   1.00   20.00    --  104.50  61.00 150.00   96
 18  ω     73.00 137.00   1.00   20.00    --  104.50  77.00  60.00   64
 19  ω     78.00 174.00   1.00   20.00    --  104.50  61.00 -90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0517312000
_diffrn_orient_matrix_UB_12      0.0222418000
_diffrn_orient_matrix_UB_13      -0.0470505000
_diffrn_orient_matrix_UB_21      -0.0241363000
_diffrn_orient_matrix_UB_22      0.0585241000
_diffrn_orient_matrix_UB_23      0.0067660000
_diffrn_orient_matrix_UB_31      0.0324415000
_diffrn_orient_matrix_UB_32      0.0081225000
_diffrn_orient_matrix_UB_33      0.0801129000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7926
_reflns_number_total             9716
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (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    ?
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         9716
_refine_ls_number_restraints     434
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0836
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1575P)²+15.0112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2624
_refine_ls_wR_factor_ref         0.2756
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C66-C65 = C65-C64 = C9-C10
 1.54 with sigma of 0.01
 O5-C70 \\sim O5-C67
 with sigma of 0.02
 C67-C68 \\sim C68-C69 \\sim C70-C69
 with sigma of 0.02
 C66-C65 \\sim C65-C64
 with sigma of 0.01
 C22-C20 \\sim C21-C20 \\sim C35-C27 \\sim C34-C27 \\sim C45-C44 \\sim C46-C44
\\sim C9-C10 \\sim C55-C53
 \\sim C54-C53
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C30 \\sim C31 \\sim C29 \\sim C32 \\sim C33 \\sim C28 \\sim C27 \\sim C35 \\sim
C34 \\sim C23 \\sim C25 \\sim C26 \\sim C36 \\sim C37 \\sim C24: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.01
P1 \\sim P3 \\sim P2 \\sim P4 \\sim P5 \\sim P6 \\sim P7: within 2.5A with
sigma of 0.01 and sigma for terminal atoms of 0.02
O1 \\sim C59 \\sim C58 \\sim C57 \\sim C56: within 1.7A with sigma of 0.005 and
sigma for terminal atoms of 0.005
C54 \\sim C53 \\sim C55: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
C70 \\sim C69 \\sim C68 \\sim C67 \\sim O5: within 1.7A with sigma of 0.005 and
sigma for terminal atoms of 0.005
O3 \\sim C64 \\sim C65 \\sim C66 \\sim O4: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C21 \\sim C20 \\sim C22: within 1.9A with sigma of 0.001 and sigma for terminal
atoms of 0.001
4. Others
 Sof(H44C)=Sof(H44D)=Sof(H27C)=Sof(H27D)=Sof(H53C)=Sof(H53D)=Sof(H20C)=
 Sof(H20D)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(C36)=
 Sof(H36)=Sof(C37)=Sof(H37)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C55)=
 Sof(H55A)=Sof(H55B)=Sof(H55C)=1-FVAR(1)
 Sof(P5)=Sof(P6)=Sof(P7)=0.5*(1-FVAR(2))
 Sof(P3)=Sof(P2)=Sof(P4)=0.5*FVAR(2)
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(C29)=Sof(H29)=Sof(C32)=Sof(H32)=Sof(C33)=
 Sof(H33)=Sof(C28)=Sof(H44A)=Sof(H44B)=Sof(H27A)=Sof(H27B)=Sof(H53A)=Sof(H53B)=
 Sof(H20A)=Sof(H20B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C54)=Sof(H54A)=
 Sof(H54B)=Sof(H54C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(H65A)=Sof(H65B)=1-FVAR(2)
 Sof(Na2)=Sof(O4)=Sof(O5)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C66)=Sof(H66A)=
 Sof(H66B)=0.5*(1-FVAR(3))
 Sof(Na1)=Sof(O1)=Sof(O3)=Sof(O2)=Sof(H18)=Sof(C62)=Sof(H62A)=Sof(H62B)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C61)=Sof(H61A)=
 Sof(H61B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C56)=
 Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C64)=Sof(H64A)=Sof(H64B)=
 0.5*FVAR(3)
 Fixed Sof: C69(0.5) H69A(0.5) H69B(0.5) C68(0.5) H68A(0.5) H68B(0.5) C67(0.5)
 H67A(0.5) H67B(0.5) C65(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C44(H44C,H44D), C9(H9A,H9B), C27(H27A,H27B), C27(H27C,H27D),
 C53(H53A,H53B), C53(H53C,H53D), C20(H20A,H20B), C20(H20C,H20D), C62(H62A,H62B),
  C58(H58A,H58B), C63(H63A,H63B), C61(H61A,H61B), C60(H60A,H60B), C59(H59A,
 H59B), C56(H56A,H56B), C57(H57A,H57B), C69(H69A,H69B), C68(H68A,H68B),
 C67(H67A,H67B), C70(H70A,H70B), C65(H65A,H65B), C64(H64A,H64B), C66(H66A,H66B)
5.b Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C45(H45A,H45B,H45C), C54(H54A,H54B,H54C), C35(H35A,H35B,
 H35C), C21(H21A,H21B,H21C), C34(H34A,H34B,H34C), C22(H22A,H22B,H22C), C46(H46A,
 H46B,H46C), C55(H55A,H55B,H55C)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C48(H48), C30(H30), C52(H52), C39(H39), C8(H8), C49(H49), C51(H51),
 C40(H40), C5(H5), C7(H7), C43(H43), C15(H15), C29(H29), C32(H32), C42(H42),
 C33(H33), C19(H19), C16(H16), C18(H18), C24(H24), C25(H25), C36(H36), C37(H37)
5.d Fitted hexagon refined as free rotating group:
 C23(C24,C25,C26,C36,C37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50077(2) 0.68293(2) 0.51685(4) 0.0373(2) Uani 1 1 d . . . . .
P1 P 0.57103(7) 0.7500 0.53378(12) 0.0547(4) Uani 1 2 d S TU P A .
P3 P 0.44396(11) 0.7500 0.46363(17) 0.0436(6) Uani 0.593(3) 2 d S TU P A 1
P2 P 0.53383(11) 0.7500 0.42466(14) 0.0423(6) Uani 0.593(3) 2 d S TU P A 1
Na1 Na 0.67871(12) 0.7500 0.64173(18) 0.0533(7) Uani 0.811(4) 2 d S T P A 1
P4 P 0.45670(15) 0.7500 0.59649(19) 0.0559(7) Uani 0.593(3) 2 d S TU P A 1
P5 P 0.51310(17) 0.7500 0.6180(2) 0.0430(9) Uani 0.407(3) 2 d S TU P A 2
P6 P 0.43433(18) 0.7500 0.5417(4) 0.0597(11) Uani 0.407(3) 2 d S TU P A 2
C2 C 0.50165(14) 0.61098(14) 0.5862(2) 0.0383(8) Uani 1 1 d . . . . .
C1 C 0.55058(17) 0.61222(13) 0.5336(2) 0.0391(8) Uani 1 1 d . . . . .
C11 C 0.45114(16) 0.61249(13) 0.5365(2) 0.0391(8) Uani 1 1 d . . . . .
C3 C 0.50212(15) 0.60116(14) 0.6745(2) 0.0411(8) Uani 1 1 d . . . . .
C12 C 0.46893(17) 0.61494(13) 0.4539(2) 0.0418(8) Uani 1 1 d . . . . .
C47 C 0.61058(16) 0.60508(14) 0.5588(2) 0.0420(8) Uani 1 1 d . . . . .
C4 C 0.46803(18) 0.63177(15) 0.7276(2) 0.0483(9) Uani 1 1 d . . . . .
H4 H 0.4471 0.6613 0.7081 0.058 Uiso 1 1 calc R . . . .
C13 C 0.52987(17) 0.61483(13) 0.4514(2) 0.0410(8) Uani 1 1 d . . . . .
C48 C 0.63352(17) 0.63204(15) 0.6252(2) 0.0466(8) Uani 1 1 d . . . . .
H48 H 0.6118 0.6580 0.6524 0.056 Uiso 1 1 calc R . . A .
C30 C 0.3935(8) 0.5660(8) 0.3789(10) 0.0482(18) Uani 0.593(3) 1 d . U . A 1
H30 H 0.3915 0.5413 0.4217 0.058 Uiso 0.593(3) 1 calc R . . A 1
C52 C 0.64513(19) 0.56628(15) 0.5203(3) 0.0496(9) Uani 1 1 d . . . . .
H52 H 0.6310 0.5476 0.4755 0.060 Uiso 1 1 calc R . . . .
C31 C 0.4310(8) 0.6106(8) 0.3844(9) 0.0463(17) Uani 0.593(3) 1 d . U . A 1
C38 C 0.39195(17) 0.60479(13) 0.5637(2) 0.0436(8) Uani 1 1 d . . . . .
C39 C 0.37800(18) 0.56057(14) 0.6145(2) 0.0463(8) Uani 1 1 d . . . . .
H39 H 0.4068 0.5380 0.6340 0.056 Uiso 1 1 calc R . . . .
C14 C 0.56481(19) 0.61140(15) 0.3767(2) 0.0483(9) Uani 1 1 d . . . . .
C8 C 0.53326(18) 0.55771(14) 0.7067(2) 0.0483(9) Uani 1 1 d . . . . .
H8 H 0.5564 0.5369 0.6729 0.058 Uiso 1 1 calc R . . . .
C49 C 0.68846(19) 0.62069(18) 0.6514(3) 0.0582(10) Uani 1 1 d . . . . .
H49 H 0.7031 0.6397 0.6955 0.070 Uiso 1 1 calc R . . . .
O1 O 0.6278(3) 0.7500 0.7647(5) 0.0964(19) Uani 0.811(4) 2 d S TU P A 1
C51 C 0.69918(19) 0.55504(19) 0.5468(3) 0.0594(11) Uani 1 1 d . . . . .
H51 H 0.7209 0.5290 0.5196 0.071 Uiso 1 1 calc R . . . .
C40 C 0.3218(2) 0.54991(17) 0.6361(3) 0.0565(10) Uani 1 1 d . . . . .
H40 H 0.3137 0.5195 0.6681 0.068 Uiso 1 1 calc R . . . .
C5 C 0.4654(2) 0.61822(18) 0.8087(3) 0.0593(11) Uani 1 1 d . . . . .
H5 H 0.4424 0.6388 0.8430 0.071 Uiso 1 1 calc R . . . .
C7 C 0.5303(2) 0.54496(17) 0.7884(3) 0.0576(10) Uani 1 1 d . . . . .
H7 H 0.5517 0.5158 0.8084 0.069 Uiso 1 1 calc R . . . .
C43 C 0.34748(18) 0.63794(16) 0.5370(3) 0.0559(10) Uani 1 1 d . . . . .
H43 H 0.3553 0.6674 0.5031 0.067 Uiso 1 1 calc R . . . .
C15 C 0.5524(2) 0.57157(16) 0.3200(3) 0.0589(11) Uani 1 1 d . . . . .
H15 H 0.5230 0.5470 0.3300 0.071 Uiso 1 1 calc R . . . .
C29 C 0.3595(8) 0.5575(7) 0.3117(11) 0.0586(19) Uani 0.593(3) 1 d . U . A 1
H29 H 0.3350 0.5276 0.3102 0.070 Uiso 0.593(3) 1 calc R . . A 1
C32 C 0.4328(5) 0.6462(6) 0.3179(9) 0.057(2) Uani 0.593(3) 1 d . U . A 1
H32 H 0.4572 0.6762 0.3189 0.069 Uiso 0.593(3) 1 calc R . . A 1
C42 C 0.2913(2) 0.62781(18) 0.5602(3) 0.0651(12) Uani 1 1 d . . . . .
H42 H 0.2625 0.6507 0.5418 0.078 Uiso 1 1 calc R . . . .
C41 C 0.2776(2) 0.58343(19) 0.6111(3) 0.0613(11) Uani 1 1 d . . . . .
C6 C 0.4965(2) 0.5745(2) 0.8405(3) 0.0631(13) Uani 1 1 d . . . . .
P7 P 0.4799(3) 0.7500 0.4222(3) 0.0785(15) Uani 0.407(3) 2 d S TU P A 2
C50 C 0.7222(2) 0.5816(2) 0.6133(3) 0.0653(12) Uani 1 1 d . . . . .
O3 O 0.7383(3) 0.7500 0.5288(4) 0.0820(18) Uani 0.811(4) 2 d S TU P A 1
C33 C 0.3986(5) 0.6375(5) 0.2504(8) 0.066(2) Uani 0.593(3) 1 d . U . A 1
H33 H 0.4007 0.6617 0.2071 0.079 Uiso 0.593(3) 1 calc R . . A 1
C19 C 0.6111(2) 0.6451(2) 0.3632(3) 0.0717(14) Uani 1 1 d . . . . .
H19 H 0.6223 0.6702 0.4025 0.086 Uiso 1 1 calc R . . . .
C16 C 0.5826(3) 0.5676(2) 0.2495(3) 0.0762(15) Uani 1 1 d . . . . .
H16 H 0.5726 0.5408 0.2120 0.091 Uiso 1 1 calc R . . . .
C28 C 0.3615(5) 0.5933(6) 0.2465(9) 0.068(2) Uani 0.593(3) 1 d . U . A 1
C17 C 0.6265(3) 0.6015(3) 0.2327(3) 0.0866(18) Uani 1 1 d . . . . .
O2 O 0.7606(3) 0.7500 0.7245(5) 0.112(3) Uani 0.811(4) 2 d S T P A 1
C44 C 0.2164(2) 0.5716(3) 0.6356(4) 0.0855(17) Uani 1 1 d D . . . .
H44A H 0.2162 0.5414 0.6739 0.103 Uiso 0.593(3) 1 calc R . . A 1
H44B H 0.2010 0.6035 0.6630 0.103 Uiso 0.593(3) 1 calc R . . A 1
H44C H 0.2080 0.5342 0.6197 0.103 Uiso 0.407(3) 1 calc R . . A 2
H44D H 0.2148 0.5727 0.6943 0.103 Uiso 0.407(3) 1 calc R . . A 2
C9 C 0.4922(3) 0.5582(3) 0.9283(3) 0.091(2) Uani 1 1 d D . . . .
H9A H 0.4530 0.5482 0.9395 0.109 Uiso 1 1 calc R . . . .
H9B H 0.5153 0.5257 0.9364 0.109 Uiso 1 1 calc R . . . .
C18 C 0.6409(3) 0.6413(3) 0.2907(4) 0.098(2) Uani 1 1 d . . . . .
H18 H 0.6708 0.6654 0.2805 0.117 Uiso 0.4056(18) 1 calc R . . A 1
C27 C 0.3323(3) 0.5834(3) 0.1653(4) 0.1016(18) Uani 1 1 d D U . . .
H27A H 0.3165 0.5467 0.1678 0.122 Uiso 0.593(3) 1 calc R . . A 1
H27B H 0.3001 0.6083 0.1633 0.122 Uiso 0.593(3) 1 calc R . . A 1
H27C H 0.3425 0.6097 0.1238 0.122 Uiso 0.407(3) 1 calc R . . A 2
H27D H 0.3407 0.5475 0.1431 0.122 Uiso 0.407(3) 1 calc R . . A 2
C53 C 0.7821(3) 0.5692(4) 0.6444(5) 0.109(2) Uani 1 1 d D U . . .
H53A H 0.7900 0.5940 0.6889 0.131 Uiso 0.593(3) 1 calc R . . A 1
H53B H 0.7820 0.5324 0.6663 0.131 Uiso 0.593(3) 1 calc R . . A 1
H53C H 0.8063 0.5975 0.6214 0.131 Uiso 0.407(3) 1 calc R . . A 2
H53D H 0.7808 0.5763 0.7021 0.131 Uiso 0.407(3) 1 calc R . . A 2
C20 C 0.6576(4) 0.6006(4) 0.1517(5) 0.137(3) Uani 1 1 d D U . . .
H20A H 0.6981 0.5959 0.1609 0.164 Uiso 0.593(3) 1 calc R . . A 1
H20B H 0.6442 0.5698 0.1199 0.164 Uiso 0.593(3) 1 calc R . . A 1
H20C H 0.6415 0.5712 0.1193 0.164 Uiso 0.407(3) 1 calc R . . A 2
H20D H 0.6495 0.6347 0.1239 0.164 Uiso 0.407(3) 1 calc R . . A 2
C10 C 0.5096(5) 0.5989(4) 0.9866(4) 0.136(4) Uani 1 1 d D . . . .
H10A H 0.5052 0.5844 1.0403 0.204 Uiso 1 1 calc R . . . .
H10B H 0.5487 0.6084 0.9777 0.204 Uiso 1 1 calc R . . . .
H10C H 0.4863 0.6310 0.9807 0.204 Uiso 1 1 calc R . . . .
C45 C 0.1805(5) 0.5582(6) 0.5698(6) 0.094(4) Uani 0.593(3) 1 d D . . A 1
H45A H 0.1427 0.5512 0.5894 0.142 Uiso 0.593(3) 1 calc R . . A 1
H45B H 0.1796 0.5882 0.5323 0.142 Uiso 0.593(3) 1 calc R . . A 1
H45C H 0.1948 0.5261 0.5432 0.142 Uiso 0.593(3) 1 calc R . . A 1
C54 C 0.8276(4) 0.5731(6) 0.5891(7) 0.103(3) Uani 0.593(3) 1 d D U . A 1
H54A H 0.8626 0.5644 0.6161 0.155 Uiso 0.593(3) 1 calc R . . A 1
H54B H 0.8216 0.5478 0.5454 0.155 Uiso 0.593(3) 1 calc R . . A 1
H54C H 0.8295 0.6097 0.5681 0.155 Uiso 0.593(3) 1 calc R . . A 1
C35 C 0.3595(6) 0.5875(6) 0.0904(6) 0.116(3) Uani 0.593(3) 1 d D U . A 1
H35A H 0.3329 0.5795 0.0480 0.174 Uiso 0.593(3) 1 calc R . . A 1
H35B H 0.3740 0.6240 0.0836 0.174 Uiso 0.593(3) 1 calc R . . A 1
H35C H 0.3905 0.5618 0.0882 0.174 Uiso 0.593(3) 1 calc R . . A 1
C21 C 0.7176(6) 0.5936(10) 0.1538(11) 0.137(3) Uani 0.407(3) 1 d D U . A 2
H21A H 0.7323 0.5936 0.0996 0.205 Uiso 0.407(3) 1 calc R . . A 2
H21B H 0.7345 0.6230 0.1839 0.205 Uiso 0.407(3) 1 calc R . . A 2
H21C H 0.7265 0.5593 0.1794 0.205 Uiso 0.407(3) 1 calc R . . A 2
C62 C 0.8568(6) 0.740(2) 0.7115(11) 0.098(13) Uani 0.4056(18) 1 d . . . A -1
H62A H 0.8911 0.7539 0.7370 0.117 Uiso 0.4056(18) 1 calc R . . A -1
H62B H 0.8668 0.7245 0.6595 0.117 Uiso 0.4056(18) 1 calc R . . A -1
C58 C 0.5497(6) 0.7500 0.8508(8) 0.112(3) Uani 0.811(4) 2 d S TU P A 1
H58A H 0.5116 0.7352 0.8571 0.134 Uiso 0.4056(18) 1 calc R . . A 1
H58B H 0.5521 0.7859 0.8757 0.134 Uiso 0.4056(18) 1 calc R . . A 1
C34 C 0.2732(5) 0.5860(6) 0.1722(8) 0.090(4) Uani 0.407(3) 1 d D U . A 2
H34A H 0.2562 0.5790 0.1204 0.135 Uiso 0.407(3) 1 calc R . . A 2
H34B H 0.2604 0.5589 0.2102 0.135 Uiso 0.407(3) 1 calc R . . A 2
H34C H 0.2622 0.6217 0.1907 0.135 Uiso 0.407(3) 1 calc R . . A 2
C63 C 0.8159(6) 0.7830(7) 0.7020(13) 0.095(5) Uani 0.4056(18) 1 d . . . A -1
H63A H 0.8147 0.7966 0.6469 0.114 Uiso 0.4056(18) 1 calc R . . A -1
H63B H 0.8227 0.8131 0.7390 0.114 Uiso 0.4056(18) 1 calc R . . A -1
C61 C 0.8300(7) 0.6997(6) 0.7619(12) 0.093(5) Uani 0.4056(18) 1 d . . . A -1
H61A H 0.8538 0.6906 0.8079 0.112 Uiso 0.4056(18) 1 calc R . . A -1
H61B H 0.8219 0.6665 0.7316 0.112 Uiso 0.4056(18) 1 calc R . . A -1
C60 C 0.7758(6) 0.7274(5) 0.7886(10) 0.079(4) Uani 0.4056(18) 1 d . . . A -1
H60A H 0.7478 0.7010 0.8071 0.095 Uiso 0.4056(18) 1 calc R . . A -1
H60B H 0.7829 0.7540 0.8310 0.095 Uiso 0.4056(18) 1 calc R . . A -1
C59 C 0.5688(6) 0.7500 0.7668(9) 0.115(2) Uani 0.811(4) 2 d S TU P A 1
H59A H 0.5543 0.7178 0.7393 0.138 Uiso 0.4056(18) 1 calc R . . A 1
H59B H 0.5543 0.7822 0.7393 0.138 Uiso 0.4056(18) 1 calc R . . A 1
C56 C 0.6305(8) 0.7150(8) 0.8280(11) 0.107(3) Uani 0.4056(18) 1 d . U . A -1
H56A H 0.6342 0.6785 0.8051 0.128 Uiso 0.4056(18) 1 calc R . . A -1
H56B H 0.6662 0.7227 0.8555 0.128 Uiso 0.4056(18) 1 calc R . . A -1
C57 C 0.5947(8) 0.7118(8) 0.8801(12) 0.111(3) Uani 0.4056(18) 1 d . U . A -1
H57A H 0.6096 0.7234 0.9320 0.133 Uiso 0.4056(18) 1 calc R . . A -1
H57B H 0.5802 0.6747 0.8847 0.133 Uiso 0.4056(18) 1 calc R . . A -1
C69 C 0.7774(6) 0.7452(11) 0.0866(8) 0.117(3) Uani 0.5 1 d D U . A -2
H69A H 0.7818 0.7339 0.0307 0.140 Uiso 0.5 1 calc R . . A -2
H69B H 0.7981 0.7791 0.0956 0.140 Uiso 0.5 1 calc R . . A -2
C68 C 0.7948(7) 0.7021(5) 0.1431(8) 0.111(3) Uani 0.5 1 d D U . A -2
H68A H 0.7766 0.6676 0.1293 0.134 Uiso 0.5 1 calc R . . A -2
H68B H 0.8358 0.6970 0.1416 0.134 Uiso 0.5 1 calc R . . A -2
Na2 Na 0.6297(6) 0.7500 0.2998(9) 0.066(4) Uani 0.189(4) 2 d S T P A 2
O4 O 0.7151(13) 0.7500 0.4020(16) 0.072(5) Uani 0.189(4) 2 d S TU P A 2
C23 C 0.4324(11) 0.6099(11) 0.3783(12) 0.048(2) Uani 0.407(3) 1 d . U . A 2
C24 C 0.4459(7) 0.6407(8) 0.3101(13) 0.057(3) Uani 0.407(3) 1 d G U . A 2
H24 H 0.4742 0.6672 0.3128 0.068 Uiso 0.407(3) 1 calc R . . A 2
C25 C 0.4169(6) 0.6317(7) 0.2380(11) 0.062(3) Uani 0.407(3) 1 d G U . A 2
H25 H 0.4259 0.6523 0.1923 0.074 Uiso 0.407(3) 1 calc R . . A 2
C26 C 0.3745(7) 0.5920(8) 0.2340(12) 0.069(2) Uani 0.407(3) 1 d G U . A 2
C36 C 0.3611(10) 0.5613(9) 0.3021(15) 0.059(2) Uani 0.407(3) 1 d G U . A 2
H36 H 0.3327 0.5347 0.2995 0.071 Uiso 0.407(3) 1 calc R . . A 2
C37 C 0.3900(12) 0.5702(11) 0.3743(14) 0.050(2) Uani 0.407(3) 1 d G U . A 2
H37 H 0.3811 0.5496 0.4199 0.060 Uiso 0.407(3) 1 calc R . . A 2
C22 C 0.6479(7) 0.6509(5) 0.1075(8) 0.137(3) Uani 0.593(3) 1 d D U . A 1
H22A H 0.6678 0.6495 0.0568 0.206 Uiso 0.593(3) 1 calc R . . A 1
H22B H 0.6079 0.6553 0.0977 0.206 Uiso 0.593(3) 1 calc R . . A 1
H22C H 0.6616 0.6814 0.1387 0.206 Uiso 0.593(3) 1 calc R . . A 1
C46 C 0.1718(6) 0.6048(11) 0.6065(19) 0.173(14) Uani 0.407(3) 1 d D . . A 2
H46A H 0.1362 0.5918 0.6276 0.259 Uiso 0.407(3) 1 calc R . . A 2
H46B H 0.1778 0.6420 0.6235 0.259 Uiso 0.407(3) 1 calc R . . A 2
H46C H 0.1710 0.6032 0.5484 0.259 Uiso 0.407(3) 1 calc R . . A 2
O5 O 0.7124(16) 0.7500 0.212(2) 0.114(4) Uani 0.189(4) 2 d DS TU P A 2
C67 C 0.7769(7) 0.7201(5) 0.2222(9) 0.114(3) Uani 0.5 1 d D U . A -2
H67A H 0.8041 0.7461 0.2442 0.136 Uiso 0.5 1 calc R . . A -2
H67B H 0.7744 0.6891 0.2588 0.136 Uiso 0.5 1 calc R . . A -2
C70 C 0.7173(13) 0.7500 0.110(3) 0.115(4) Uani 0.189(4) 2 d DS TU P A 2
H70A H 0.6959 0.7195 0.0876 0.138 Uiso 0.0944(18) 1 calc R . . A 2
H70B H 0.7015 0.7837 0.0882 0.138 Uiso 0.0944(18) 1 calc R . . A 2
C65 C 0.8094(6) 0.7181(5) 0.4434(10) 0.110(3) Uani 0.5 1 d D U . . .
H65A H 0.8388 0.7021 0.4096 0.132 Uiso 0.189(4) 1 calc R . . A 2
H65B H 0.8099 0.7021 0.4971 0.132 Uiso 0.189(4) 1 calc R . . A 2
C55 C 0.8127(7) 0.5205(6) 0.6359(13) 0.112(4) Uani 0.407(3) 1 d D U . A 2
H55A H 0.8493 0.5243 0.6614 0.168 Uiso 0.407(3) 1 calc R . . A 2
H55B H 0.7921 0.4911 0.6611 0.168 Uiso 0.407(3) 1 calc R . . A 2
H55C H 0.8178 0.5126 0.5795 0.168 Uiso 0.407(3) 1 calc R . . A 2
C64 C 0.7482(6) 0.7046(4) 0.4739(9) 0.080(3) Uani 0.4056(18) 1 d D U . A 1
H64A H 0.7209 0.7044 0.4298 0.096 Uiso 0.4056(18) 1 calc R . . A 1
H64B H 0.7470 0.6697 0.5018 0.096 Uiso 0.4056(18) 1 calc R . . A 1
C66 C 0.7497(13) 0.718(2) 0.404(3) 0.086(4) Uani 0.0944(18) 1 d D U . A 2
H66A H 0.7570 0.7103 0.3470 0.103 Uiso 0.0944(18) 1 calc R . . A 2
H66B H 0.7312 0.6859 0.4250 0.103 Uiso 0.0944(18) 1 calc R . . A 2


_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 P1 2.3402(12) . ?
Fe1 P3 2.2869(16) . ?
Fe1 P2 2.3668(17) . ?
Fe1 P4 2.341(2) . ?
Fe1 P5 2.357(3) . ?
Fe1 P6 2.298(3) . ?
Fe1 C2 2.097(4) . ?
Fe1 C1 2.102(3) . ?
Fe1 C11 2.101(3) . ?
Fe1 C12 2.096(3) . ?
Fe1 C13 2.097(3) . ?
Fe1 P7 2.316(4) . ?
P1 Fe1 2.3402(12) 7_575 ?
P1 P2 2.004(3) . ?
P1 Na1 3.095(3) . ?
P1 P5 1.946(4) . ?
P3 Fe1 2.2870(16) 7_575 ?
P3 P2 2.206(4) . ?
P3 P4 2.217(4) . ?
P2 Fe1 2.3668(17) 7_575 ?
Na1 C48 3.079(4) . ?
Na1 C48 3.079(4) 7_575 ?
Na1 O1 2.359(8) . ?
Na1 O3 2.333(7) . ?
Na1 O2 2.359(8) . ?
P4 Fe1 2.341(2) 7_575 ?
P5 Fe1 2.357(3) 7_575 ?
P5 P6 2.238(7) . ?
P6 Fe1 2.298(3) 7_575 ?
P6 P7 2.247(9) . ?
C2 C1 1.441(5) . ?
C2 C11 1.443(5) . ?
C2 C3 1.479(6) . ?
C1 C47 1.480(5) . ?
C1 C13 1.445(5) . ?
C11 C12 1.429(5) . ?
C11 C38 1.473(5) . ?
C3 C4 1.403(5) . ?
C3 C8 1.393(5) . ?
C12 C13 1.431(6) . ?
C12 C31 1.457(14) . ?
C12 C23 1.521(18) . ?
C47 C48 1.387(5) . ?
C47 C52 1.400(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(6) . ?
C13 C14 1.485(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.389(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.404(9) . ?
C30 C29 1.383(10) . ?
C52 H52 0.9300 . ?
C52 C51 1.370(6) . ?
C31 C32 1.401(10) . ?
C38 C39 1.406(5) . ?
C38 C43 1.392(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.392(6) . ?
C14 C15 1.381(6) . ?
C14 C19 1.380(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.388(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.391(7) . ?
O1 C59 1.385(15) . ?
O1 C56 1.353(19) . ?
C51 H51 0.9300 . ?
C51 C50 1.386(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.384(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.375(7) . ?
C43 H43 0.9300 . ?
C43 C42 1.395(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.387(12) . ?
C32 H32 0.9300 . ?
C32 C33 1.391(11) . ?
C42 H42 0.9300 . ?
C42 C41 1.409(7) . ?
C41 C44 1.521(7) . ?
C6 C9 1.508(7) . ?
P7 Fe1 2.316(4) 7_575 ?
C50 C53 1.528(7) . ?
O3 C64 1.450(12) 7_575 ?
O3 C64 1.450(12) . ?
C33 H33 0.9300 . ?
C33 C28 1.388(12) . ?
C19 H19 0.9300 . ?
C19 C18 1.390(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.350(8) . ?
C28 C27 1.526(15) . ?
C17 C18 1.406(8) . ?
C17 C20 1.525(9) . ?
O2 C63 1.572(16) . ?
O2 C60 1.246(15) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C44 H44D 0.9700 . ?
C44 C45 1.414(8) . ?
C44 C46 1.409(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.443(6) . ?
C18 H18 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C27 H27D 0.9700 . ?
C27 C35 1.397(8) . ?
C27 C34 1.394(8) . ?
C27 C26 1.522(18) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C53 H53D 0.9700 . ?
C53 C54 1.408(8) . ?
C53 C55 1.395(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 C21 1.420(9) . ?
C20 C22 1.447(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.43(4) . ?
C62 C61 1.43(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.460(18) . ?
C58 C57 1.49(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C60 1.51(2) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.21(2) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C68 1.466(18) . ?
C69 C70 1.47(2) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C67 1.442(16) . ?
Na2 O4 2.62(4) . ?
Na2 O5 2.43(4) . ?
O4 C66 1.12(4) 7_575 ?
O4 C66 1.12(4) . ?
C23 C24 1.3900 . ?
C23 C37 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 C36 1.3900 . ?
C36 H36 0.9300 . ?
C36 C37 1.3900 . ?
C37 H37 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
O5 C67 1.69(3) . ?
O5 C70 1.69(4) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C65 C65 1.56(3) 7_575 ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C64 1.557(8) . ?
C65 C66 1.549(8) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?

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
P1 Fe1 P2 50.39(8) . . ?
P1 Fe1 P4 75.85(8) . . ?
P1 Fe1 P5 48.95(9) . . ?
P3 Fe1 P1 87.53(6) . . ?
P3 Fe1 P2 56.57(9) . . ?
P3 Fe1 P4 57.22(11) . . ?
P4 Fe1 P2 91.37(7) . . ?
P6 Fe1 P1 87.67(9) . . ?
P6 Fe1 P5 57.47(16) . . ?
P6 Fe1 P7 58.3(2) . . ?
C2 Fe1 P1 120.85(10) . . ?
C2 Fe1 P3 144.59(12) . . ?
C2 Fe1 P2 158.06(11) . . ?
C2 Fe1 P4 106.37(12) . . ?
C2 Fe1 P5 101.06(12) . . ?
C2 Fe1 P6 120.33(15) . . ?
C2 Fe1 C1 40.15(14) . . ?
C2 Fe1 C11 40.22(14) . . ?
C2 Fe1 C13 67.42(15) . . ?
C2 Fe1 P7 164.35(17) . . ?
C1 Fe1 P1 99.54(11) . . ?
C1 Fe1 P3 164.18(12) . . ?
C1 Fe1 P2 118.01(12) . . ?
C1 Fe1 P4 138.17(13) . . ?
C1 Fe1 P5 114.06(13) . . ?
C1 Fe1 P6 159.78(17) . . ?
C1 Fe1 P7 141.8(2) . . ?
C11 Fe1 P1 160.74(11) . . ?
C11 Fe1 P3 108.73(12) . . ?
C11 Fe1 P2 147.86(12) . . ?
C11 Fe1 P4 103.86(12) . . ?
C11 Fe1 P5 121.74(13) . . ?
C11 Fe1 P6 100.27(13) . . ?
C11 Fe1 C1 67.49(16) . . ?
C11 Fe1 P7 124.39(18) . . ?
C12 Fe1 P1 149.78(13) . . ?
C12 Fe1 P3 99.63(11) . . ?
C12 Fe1 P2 110.15(12) . . ?
C12 Fe1 P4 132.43(14) . . ?
C12 Fe1 P5 160.96(14) . . ?
C12 Fe1 P6 114.22(15) . . ?
C12 Fe1 C2 67.21(14) . . ?
C12 Fe1 C1 67.32(14) . . ?
C12 Fe1 C11 39.82(14) . . ?
C12 Fe1 C13 39.92(17) . . ?
C12 Fe1 P7 98.53(14) . . ?
C13 Fe1 P1 112.70(12) . . ?
C13 Fe1 P3 123.93(12) . . ?
C13 Fe1 P2 96.23(11) . . ?
C13 Fe1 P4 171.05(12) . . ?
C13 Fe1 P5 151.15(14) . . ?
C13 Fe1 P6 151.35(17) . . ?
C13 Fe1 C1 40.25(14) . . ?
C13 Fe1 C11 67.21(15) . . ?
C13 Fe1 P7 106.26(17) . . ?
P7 Fe1 P1 74.69(15) . . ?
P7 Fe1 P5 90.84(12) . . ?
Fe1 P1 Fe1 88.72(6) 7_575 . ?
Fe1 P1 Na1 130.15(5) . . ?
Fe1 P1 Na1 130.15(5) 7_575 . ?
P2 P1 Fe1 65.49(6) . 7_575 ?
P2 P1 Fe1 65.49(6) . . ?
P2 P1 Na1 151.05(12) . . ?
P5 P1 Fe1 65.98(9) . 7_575 ?
P5 P1 Fe1 65.98(9) . . ?
Fe1 P3 Fe1 91.36(8) . 7_575 ?
P2 P3 Fe1 63.54(7) . . ?
P2 P3 Fe1 63.54(7) . 7_575 ?
P2 P3 P4 99.22(14) . . ?
P4 P3 Fe1 62.62(8) . 7_575 ?
P4 P3 Fe1 62.62(8) . . ?
Fe1 P2 Fe1 87.46(8) . 7_575 ?
P1 P2 Fe1 64.11(6) . 7_575 ?
P1 P2 Fe1 64.11(6) . . ?
P1 P2 P3 98.86(12) . . ?
P3 P2 Fe1 59.89(7) . . ?
P3 P2 Fe1 59.89(7) . 7_575 ?
C48 Na1 P1 70.56(9) 7_575 . ?
C48 Na1 P1 70.56(9) . . ?
C48 Na1 C48 138.31(18) 7_575 . ?
O1 Na1 P1 94.8(2) . . ?
O1 Na1 C48 84.38(12) . 7_575 ?
O1 Na1 C48 84.38(12) . . ?
O1 Na1 O2 85.0(3) . . ?
O3 Na1 P1 91.6(2) . . ?
O3 Na1 C48 97.79(12) . . ?
O3 Na1 C48 97.79(12) . 7_575 ?
O3 Na1 O1 173.6(3) . . ?
O3 Na1 O2 88.6(3) . . ?
O2 Na1 P1 179.8(3) . . ?
O2 Na1 C48 109.40(9) . . ?
O2 Na1 C48 109.40(9) . 7_575 ?
Fe1 P4 Fe1 88.68(10) 7_575 . ?
P3 P4 Fe1 60.16(8) . 7_575 ?
P3 P4 Fe1 60.16(8) . . ?
Fe1 P5 Fe1 87.92(12) 7_575 . ?
P1 P5 Fe1 65.07(9) . . ?
P1 P5 Fe1 65.07(9) . 7_575 ?
P1 P5 P6 100.1(2) . . ?
P6 P5 Fe1 59.93(12) . 7_575 ?
P6 P5 Fe1 59.93(12) . . ?
Fe1 P6 Fe1 90.82(16) 7_575 . ?
P5 P6 Fe1 62.60(12) . . ?
P5 P6 Fe1 62.60(12) . 7_575 ?
P5 P6 P7 95.8(3) . . ?
P7 P6 Fe1 61.27(15) . 7_575 ?
P7 P6 Fe1 61.27(15) . . ?
C1 C2 Fe1 70.1(2) . . ?
C1 C2 C11 108.1(3) . . ?
C1 C2 C3 126.4(3) . . ?
C11 C2 Fe1 70.06(19) . . ?
C11 C2 C3 124.9(3) . . ?
C3 C2 Fe1 132.5(3) . . ?
C2 C1 Fe1 69.7(2) . . ?
C2 C1 C47 125.9(3) . . ?
C2 C1 C13 107.5(3) . . ?
C47 C1 Fe1 131.6(2) . . ?
C13 C1 Fe1 69.67(19) . . ?
C13 C1 C47 126.2(3) . . ?
C2 C11 Fe1 69.7(2) . . ?
C2 C11 C38 126.8(3) . . ?
C12 C11 Fe1 69.88(19) . . ?
C12 C11 C2 107.8(3) . . ?
C12 C11 C38 124.9(3) . . ?
C38 C11 Fe1 132.4(2) . . ?
C4 C3 C2 121.8(3) . . ?
C8 C3 C2 120.3(4) . . ?
C8 C3 C4 117.8(4) . . ?
C11 C12 Fe1 70.31(19) . . ?
C11 C12 C13 108.7(3) . . ?
C11 C12 C31 124.9(8) . . ?
C11 C12 C23 128.1(11) . . ?
C13 C12 Fe1 70.10(18) . . ?
C13 C12 C31 126.0(8) . . ?
C13 C12 C23 122.6(11) . . ?
C31 C12 Fe1 131.8(8) . . ?
C23 C12 Fe1 132.3(10) . . ?
C48 C47 C1 122.5(3) . . ?
C48 C47 C52 117.1(4) . . ?
C52 C47 C1 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C1 C13 Fe1 70.07(19) . . ?
C1 C13 C14 126.4(4) . . ?
C12 C13 Fe1 69.99(18) . . ?
C12 C13 C1 108.0(3) . . ?
C12 C13 C14 125.2(3) . . ?
C14 C13 Fe1 130.8(3) . . ?
Na1 C48 H48 60.5 . . ?
C47 C48 Na1 130.3(3) . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.9(4) . . ?
C49 C48 Na1 80.7(2) . . ?
C49 C48 H48 119.6 . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 122.0(7) . . ?
C47 C52 H52 119.1 . . ?
C51 C52 C47 121.8(4) . . ?
C51 C52 H52 119.1 . . ?
C30 C31 C12 119.4(11) . . ?
C32 C31 C12 123.8(12) . . ?
C32 C31 C30 116.6(7) . . ?
C39 C38 C11 120.0(3) . . ?
C43 C38 C11 122.5(3) . . ?
C43 C38 C39 117.4(4) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(4) . . ?
C40 C39 H39 119.4 . . ?
C15 C14 C13 119.2(4) . . ?
C15 C14 C19 118.4(4) . . ?
C19 C14 C13 122.4(4) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 121.1(4) . . ?
C7 C8 H8 119.5 . . ?
C48 C49 H49 119.2 . . ?
C48 C49 C50 121.6(4) . . ?
C50 C49 H49 119.2 . . ?
C59 O1 Na1 121.9(8) . . ?
C56 O1 Na1 130.0(8) . . ?
C56 O1 C59 91.6(10) . . ?
C52 C51 H51 119.3 . . ?
C52 C51 C50 121.4(4) . . ?
C50 C51 H51 119.3 . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.6(4) . . ?
C41 C40 H40 119.2 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.7(4) . . ?
C6 C5 H5 119.2 . . ?
C8 C7 H7 119.3 . . ?
C6 C7 C8 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
C38 C43 H43 119.4 . . ?
C38 C43 C42 121.3(4) . . ?
C42 C43 H43 119.4 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.3(5) . . ?
C16 C15 H15 119.4 . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C28 120.7(7) . . ?
C28 C29 H29 119.6 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(7) . . ?
C33 C32 H32 119.4 . . ?
C43 C42 H42 119.4 . . ?
C43 C42 C41 121.1(4) . . ?
C41 C42 H42 119.4 . . ?
C40 C41 C42 117.4(4) . . ?
C40 C41 C44 121.1(4) . . ?
C42 C41 C44 121.4(5) . . ?
C5 C6 C9 122.0(5) . . ?
C7 C6 C5 117.9(4) . . ?
C7 C6 C9 120.1(5) . . ?
Fe1 P7 Fe1 89.89(18) . 7_575 ?
P6 P7 Fe1 60.45(16) . . ?
P6 P7 Fe1 60.45(16) . 7_575 ?
C49 C50 C53 120.5(5) . . ?
C51 C50 C49 117.2(4) . . ?
C51 C50 C53 122.3(5) . . ?
C64 O3 Na1 126.7(5) . . ?
C64 O3 Na1 126.7(5) 7_575 . ?
C64 O3 C64 99.4(11) 7_575 . ?
C32 C33 H33 119.4 . . ?
C28 C33 C32 121.3(8) . . ?
C28 C33 H33 119.4 . . ?
C14 C19 H19 120.2 . . ?
C14 C19 C18 119.7(5) . . ?
C18 C19 H19 120.2 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(5) . . ?
C17 C16 H16 119.1 . . ?
C29 C28 C33 118.2(7) . . ?
C29 C28 C27 124.7(10) . . ?
C33 C28 C27 116.5(10) . . ?
C16 C17 C18 117.8(5) . . ?
C16 C17 C20 122.4(6) . . ?
C18 C17 C20 119.6(6) . . ?
C63 O2 Na1 122.4(8) . . ?
C60 O2 Na1 136.7(8) . . ?
C60 O2 C63 100.9(10) . . ?
C41 C44 H44A 108.8 . . ?
C41 C44 H44B 108.8 . . ?
C41 C44 H44C 107.3 . . ?
C41 C44 H44D 107.3 . . ?
H44A C44 H44B 107.7 . . ?
H44C C44 H44D 106.9 . . ?
C45 C44 C41 113.7(7) . . ?
C45 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C46 C44 C41 120.1(9) . . ?
C46 C44 H44C 107.3 . . ?
C46 C44 H44D 107.3 . . ?
C6 C9 H9A 108.2 . . ?
C6 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 C6 116.3(6) . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
C19 C18 C17 120.8(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C28 C27 H27A 106.3 . . ?
C28 C27 H27B 106.3 . . ?
H27A C27 H27B 106.4 . . ?
H27C C27 H27D 106.3 . . ?
C35 C27 C28 124.2(9) . . ?
C35 C27 H27A 106.3 . . ?
C35 C27 H27B 106.3 . . ?
C34 C27 H27C 105.9 . . ?
C34 C27 H27D 105.9 . . ?
C34 C27 C26 125.6(10) . . ?
C26 C27 H27C 105.9 . . ?
C26 C27 H27D 105.9 . . ?
C50 C53 H53A 107.9 . . ?
C50 C53 H53B 107.9 . . ?
C50 C53 H53C 105.4 . . ?
C50 C53 H53D 105.4 . . ?
H53A C53 H53B 107.2 . . ?
H53C C53 H53D 106.0 . . ?
C54 C53 C50 117.8(7) . . ?
C54 C53 H53A 107.9 . . ?
C54 C53 H53B 107.9 . . ?
C55 C53 C50 127.5(10) . . ?
C55 C53 H53C 105.4 . . ?
C55 C53 H53D 105.4 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 108.0 . . ?
C17 C20 H20D 108.0 . . ?
H20A C20 H20B 108.1 . . ?
H20C C20 H20D 107.3 . . ?
C21 C20 C17 117.1(10) . . ?
C21 C20 H20C 108.0 . . ?
C21 C20 H20D 108.0 . . ?
C22 C20 C17 110.8(8) . . ?
C22 C20 H20A 109.5 . . ?
C22 C20 H20B 109.5 . . ?
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 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C27 C35 H35A 109.5 . . ?
C27 C35 H35B 109.5 . . ?
C27 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H62A C62 H62B 108.7 . . ?
C63 C62 H62A 110.6 . . ?
C63 C62 H62B 110.6 . . ?
C63 C62 C61 105.7(14) . . ?
C61 C62 H62A 110.6 . . ?
C61 C62 H62B 110.6 . . ?
H58A C58 H58B 110.2 . . ?
C59 C58 H58A 112.7 . . ?
C59 C58 H58B 112.7 . . ?
C59 C58 C57 95.2(11) . . ?
C57 C58 H58A 112.7 . . ?
C57 C58 H58B 112.7 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C63 H63A 112.0 . . ?
O2 C63 H63B 112.0 . . ?
C62 C63 O2 98.9(18) . . ?
C62 C63 H63A 112.0 . . ?
C62 C63 H63B 112.0 . . ?
H63A C63 H63B 109.7 . . ?
C62 C61 H61A 111.1 . . ?
C62 C61 H61B 111.1 . . ?
C62 C61 C60 103.4(19) . . ?
H61A C61 H61B 109.0 . . ?
C60 C61 H61A 111.1 . . ?
C60 C61 H61B 111.1 . . ?
O2 C60 C61 101.1(13) . . ?
O2 C60 H60A 111.5 . . ?
O2 C60 H60B 111.5 . . ?
C61 C60 H60A 111.5 . . ?
C61 C60 H60B 111.5 . . ?
H60A C60 H60B 109.4 . . ?
O1 C59 C58 109.4(12) . . ?
O1 C59 H59A 109.8 . . ?
O1 C59 H59B 109.8 . . ?
C58 C59 H59A 109.8 . . ?
C58 C59 H59B 109.8 . . ?
H59A C59 H59B 108.3 . . ?
O1 C56 H56A 106.3 . . ?
O1 C56 H56B 106.3 . . ?
H56A C56 H56B 106.4 . . ?
C57 C56 O1 124.0(18) . . ?
C57 C56 H56A 106.3 . . ?
C57 C56 H56B 106.3 . . ?
C58 C57 H57A 111.2 . . ?
C58 C57 H57B 111.2 . . ?
C56 C57 C58 102.9(17) . . ?
C56 C57 H57A 111.2 . . ?
C56 C57 H57B 111.2 . . ?
H57A C57 H57B 109.1 . . ?
H69A C69 H69B 109.6 . . ?
C68 C69 H69A 112.0 . . ?
C68 C69 H69B 112.0 . . ?
C68 C69 C70 99.1(18) . . ?
C70 C69 H69A 112.0 . . ?
C70 C69 H69B 112.0 . . ?
C69 C68 H68A 110.5 . . ?
C69 C68 H68B 110.5 . . ?
H68A C68 H68B 108.7 . . ?
C67 C68 C69 106.2(12) . . ?
C67 C68 H68A 110.5 . . ?
C67 C68 H68B 110.5 . . ?
O5 Na2 O4 77.0(11) . . ?
C66 O4 Na2 125(3) 7_575 . ?
C66 O4 Na2 125(3) . . ?
C66 O4 C66 87(5) 7_575 . ?
C24 C23 C12 119.7(15) . . ?
C24 C23 C37 120.0 . . ?
C37 C23 C12 119.9(15) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 126.8(11) . . ?
C36 C26 C27 112.5(11) . . ?
C36 C26 C25 120.0 . . ?
C26 C36 H36 120.0 . . ?
C37 C36 C26 120.0 . . ?
C37 C36 H36 120.0 . . ?
C23 C37 H37 120.0 . . ?
C36 C37 C23 120.0 . . ?
C36 C37 H37 120.0 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C67 O5 Na2 130.8(17) . . ?
C70 O5 Na2 130.9(19) . . ?
C70 O5 C67 92(2) . . ?
C68 C67 O5 107.3(16) . . ?
C68 C67 H67A 110.3 . . ?
C68 C67 H67B 110.3 . . ?
O5 C67 H67A 110.3 . . ?
O5 C67 H67B 110.3 . . ?
H67A C67 H67B 108.5 . . ?
C69 C70 O5 109(2) . . ?
C69 C70 H70A 109.9 . . ?
C69 C70 H70B 109.9 . . ?
O5 C70 H70A 109.9 . . ?
O5 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
C65 C65 H65A 113.7 7_575 . ?
C65 C65 H65B 113.7 7_575 . ?
C65 C65 C64 102.2(6) 7_575 . ?
H65A C65 H65B 110.9 . . ?
C66 C65 C65 90(2) . 7_575 ?
C66 C65 H65A 113.7 . . ?
C66 C65 H65B 113.7 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O3 C64 C65 101.0(9) . . ?
O3 C64 H64A 111.6 . . ?
O3 C64 H64B 111.6 . . ?
C65 C64 H64A 111.6 . . ?
C65 C64 H64B 111.6 . . ?
H64A C64 H64B 109.4 . . ?
O4 C66 C65 132(4) . . ?
O4 C66 H66A 104.3 . . ?
O4 C66 H66B 104.3 . . ?
C65 C66 H66A 104.3 . . ?
C65 C66 H66B 104.3 . . ?
H66A C66 H66B 105.6 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.016 0.250 0.584 107.8 29.7 ?
2 -0.016 0.750 0.416 107.8 30.6 ?
3 0.484 0.750 0.084 107.8 30.1 ?
4 0.516 0.250 0.916 107.8 30.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
