#------------------------------------------------------------------------------
#$Date: 2019-05-15 03:47:30 +0300 (Wed, 15 May 2019) $
#$Revision: 215153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/34/7123453.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7123453
loop_
_publ_author_name
'Wilson, Daniel'
'Goicoechea, Jose M.'
_publ_section_title
;
 Synthesis of metallophophaalkenes by reaction of organometallic
 nucleophiles with a phosphaethynolato-borane
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03040A
_journal_year                    2019
_chemical_formula_moiety         'C78 H102 B2 Fe2 N4 Na2 O6 P2, 1.5(C6 H14)'
_chemical_formula_sum            'C87 H123 B2 Fe2 N4 Na2 O6 P2'
_chemical_formula_weight         1562.13
_chemical_name_systematic
;
 {Na[OC(B[{N(2,6-iPr-C6H3)}2(CH)2])PFe(CO)2Cp*}2*1.5hex
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-04-18 deposited with the CCDC.    2019-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                96.817(4)
_cell_angle_beta                 94.522(3)
_cell_angle_gamma                107.257(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4481(4)
_cell_length_b                   16.8150(7)
_cell_length_c                   22.2412(11)
_cell_measurement_reflns_used    7944
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4750
_cell_measurement_theta_min      2.0270
_cell_volume                     4382.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35282
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.692
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       block
_exptl_crystal_F_000             1670
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         15427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0412P)²+0.0358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11004
_reflns_number_total             15427
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc03040a2.cif
_cod_data_source_block           DW281
_cod_database_code               7123453
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.958
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Na1 Na 0.19195(9) 0.18347(7) 0.22233(5) 0.0333(3) Uani 1 1 d . .
Na2 Na 0.42276(8) 0.24192(6) 0.31164(5) 0.0265(3) Uani 1 1 d . .
Fe1 Fe 0.44352(3) 0.26876(2) 0.10143(2) 0.02639(12) Uani 1 1 d . .
C2 C 0.3011(3) 0.23347(18) 0.11037(13) 0.0312(7) Uani 1 1 d . .
O2 O 0.20522(16) 0.20728(13) 0.11590(9) 0.0393(6) Uani 1 1 d . .
C3 C 0.4889(2) 0.24344(18) 0.16998(15) 0.0299(7) Uani 1 1 d . .
O3 O 0.52436(17) 0.22583(14) 0.21485(10) 0.0390(6) Uani 1 1 d . .
P1 P 0.44130(6) 0.39291(5) 0.15871(4) 0.02804(19) Uani 1 1 d . .
O1 O 0.33841(14) 0.30172(11) 0.24508(8) 0.0253(5) Uani 1 1 d . .
C1 C 0.3837(2) 0.37369(17) 0.22557(12) 0.0219(6) Uani 1 1 d . .
B1 B 0.3971(2) 0.45612(19) 0.27147(15) 0.0215(7) Uani 1 1 d . .
N1 N 0.37259(18) 0.53244(14) 0.26220(11) 0.0236(5) Uani 1 1 d . .
N2 N 0.43748(17) 0.46899(13) 0.33525(10) 0.0216(5) Uani 1 1 d . .
C4 C 0.5898(3) 0.2622(3) 0.06266(15) 0.0503(10) Uani 1 1 d . .
C5 C 0.4938(3) 0.1941(2) 0.03403(16) 0.0465(10) Uani 1 1 d . .
C6 C 0.4183(3) 0.2298(2) 0.00650(15) 0.0403(9) Uani 1 1 d . .
C7 C 0.4644(3) 0.31835(19) 0.01876(14) 0.0346(8) Uani 1 1 d . .
C8 C 0.5705(3) 0.3384(2) 0.05237(15) 0.0422(9) Uani 1 1 d . .
C9 C 0.6965(3) 0.2540(4) 0.0961(2) 0.1029(19) Uani 1 1 d . .
H9A H 0.748783 0.247002 0.066707 0.154 Uiso 1 1 calc R U
H9B H 0.676391 0.204848 0.117477 0.154 Uiso 1 1 calc R U
H9C H 0.732936 0.304856 0.125748 0.154 Uiso 1 1 calc R U
C10 C 0.4791(4) 0.1010(2) 0.03191(19) 0.0899(17) Uani 1 1 d . .
H10A H 0.398224 0.069096 0.024097 0.135 Uiso 1 1 calc R U
H10B H 0.510810 0.091147 0.071047 0.135 Uiso 1 1 calc R U
H10C H 0.518567 0.082570 -0.000794 0.135 Uiso 1 1 calc R U
C11 C 0.3073(3) 0.1820(3) -0.03244(17) 0.0735(14) Uani 1 1 d . .
H11A H 0.318328 0.180684 -0.075648 0.110 Uiso 1 1 calc R U
H11B H 0.250431 0.210139 -0.023700 0.110 Uiso 1 1 calc R U
H11C H 0.281211 0.124311 -0.023188 0.110 Uiso 1 1 calc R U
C12 C 0.4120(3) 0.3815(2) -0.00274(17) 0.0633(11) Uani 1 1 d . .
H12A H 0.418675 0.426190 0.031219 0.095 Uiso 1 1 calc R U
H12B H 0.331813 0.353421 -0.017633 0.095 Uiso 1 1 calc R U
H12C H 0.451435 0.406017 -0.035799 0.095 Uiso 1 1 calc R U
C13 C 0.6537(3) 0.4254(2) 0.07114(18) 0.0808(16) Uani 1 1 d . .
H13A H 0.697550 0.441738 0.037416 0.121 Uiso 1 1 calc R U
H13B H 0.705143 0.425392 0.106829 0.121 Uiso 1 1 calc R U
H13C H 0.612474 0.465649 0.081361 0.121 Uiso 1 1 calc R U
C14 C 0.3951(2) 0.58472(17) 0.31856(13) 0.0265(7) Uani 1 1 d . .
H14 H 0.384909 0.638743 0.325110 0.032 Uiso 1 1 calc R U
C15 C 0.4330(2) 0.54759(17) 0.36175(14) 0.0270(7) Uani 1 1 d . .
H15 H 0.453591 0.570714 0.403648 0.032 Uiso 1 1 calc R U
C16 C 0.3529(2) 0.56447(17) 0.20699(13) 0.0255(7) Uani 1 1 d . .
C17 C 0.4453(2) 0.62136(17) 0.18621(14) 0.0289(7) Uani 1 1 d . .
C18 C 0.4256(3) 0.65359(19) 0.13351(15) 0.0358(8) Uani 1 1 d . .
H18 H 0.486507 0.693169 0.119468 0.043 Uiso 1 1 calc R U
C19 C 0.3186(3) 0.62920(19) 0.10077(15) 0.0385(8) Uani 1 1 d . .
H19 H 0.306549 0.651582 0.064475 0.046 Uiso 1 1 calc R U
C20 C 0.2300(3) 0.57221(19) 0.12134(15) 0.0358(8) Uani 1 1 d . .
H20 H 0.157137 0.555046 0.098451 0.043 Uiso 1 1 calc R U
C21 C 0.2446(2) 0.53921(18) 0.17478(14) 0.0294(7) Uani 1 1 d . .
C22 C 0.5644(2) 0.64710(18) 0.22014(14) 0.0326(8) Uani 1 1 d . .
H22 H 0.563800 0.608361 0.251009 0.039 Uiso 1 1 calc R U
C23 C 0.6535(2) 0.6385(2) 0.17828(16) 0.0464(9) Uani 1 1 d . .
H23A H 0.630457 0.581177 0.155751 0.070 Uiso 1 1 calc R U
H23B H 0.726732 0.649794 0.202892 0.070 Uiso 1 1 calc R U
H23C H 0.660377 0.678941 0.149410 0.070 Uiso 1 1 calc R U
C24 C 0.5981(3) 0.7370(2) 0.25481(16) 0.0479(10) Uani 1 1 d . .
H24A H 0.597488 0.776470 0.225826 0.072 Uiso 1 1 calc R U
H24B H 0.674285 0.751314 0.276800 0.072 Uiso 1 1 calc R U
H24C H 0.544023 0.740583 0.283953 0.072 Uiso 1 1 calc R U
C25 C 0.1453(2) 0.4777(2) 0.19665(16) 0.0418(9) Uani 1 1 d . .
H25 H 0.173745 0.460192 0.234645 0.050 Uiso 1 1 calc R U
C26 C 0.0937(3) 0.3988(2) 0.1495(2) 0.0796(14) Uani 1 1 d . .
H26A H 0.059494 0.413776 0.113003 0.119 Uiso 1 1 calc R U
H26B H 0.035417 0.357662 0.166673 0.119 Uiso 1 1 calc R U
H26C H 0.153120 0.374391 0.138486 0.119 Uiso 1 1 calc R U
C27 C 0.0559(3) 0.5201(3) 0.2125(2) 0.0805(14) Uani 1 1 d . .
H27A H 0.090319 0.569490 0.243792 0.121 Uiso 1 1 calc R U
H27B H -0.006403 0.480239 0.228089 0.121 Uiso 1 1 calc R U
H27C H 0.026686 0.537855 0.175902 0.121 Uiso 1 1 calc R U
C28 C 0.4924(2) 0.42100(16) 0.36858(13) 0.0224(6) Uani 1 1 d . .
C29 C 0.6010(2) 0.41892(17) 0.35525(13) 0.0265(7) Uani 1 1 d . .
C30 C 0.6535(2) 0.37294(18) 0.38859(15) 0.0354(8) Uani 1 1 d . .
H30 H 0.725504 0.369399 0.379666 0.042 Uiso 1 1 calc R U
C31 C 0.6032(2) 0.33231(19) 0.43441(15) 0.0367(8) Uani 1 1 d . .
H31 H 0.640985 0.301751 0.456911 0.044 Uiso 1 1 calc R U
C32 C 0.4986(2) 0.33611(18) 0.44743(14) 0.0316(7) Uani 1 1 d . .
H32 H 0.465251 0.308728 0.479444 0.038 Uiso 1 1 calc R U
C33 C 0.4406(2) 0.37935(17) 0.41455(13) 0.0245(7) Uani 1 1 d . .
C34 C 0.6628(2) 0.46892(19) 0.30867(14) 0.0335(8) Uani 1 1 d . .
H34 H 0.604072 0.473474 0.277019 0.040 Uiso 1 1 calc R U
C35 C 0.7404(3) 0.4286(2) 0.27622(16) 0.0521(10) Uani 1 1 d . .
H35A H 0.767365 0.459132 0.242697 0.078 Uiso 1 1 calc R U
H35B H 0.698678 0.369763 0.259887 0.078 Uiso 1 1 calc R U
H35C H 0.805241 0.430827 0.305086 0.078 Uiso 1 1 calc R U
C36 C 0.7288(3) 0.5584(2) 0.33995(16) 0.0485(10) Uani 1 1 d . .
H36A H 0.783964 0.555846 0.373014 0.073 Uiso 1 1 calc R U
H36B H 0.675984 0.585833 0.356716 0.073 Uiso 1 1 calc R U
H36C H 0.768564 0.590863 0.310111 0.073 Uiso 1 1 calc R U
C37 C 0.3236(2) 0.37986(17) 0.42992(13) 0.0256(7) Uani 1 1 d . .
H37 H 0.289190 0.404837 0.397790 0.031 Uiso 1 1 calc R U
C38 C 0.2456(2) 0.29048(19) 0.43069(14) 0.0358(8) Uani 1 1 d . .
H38A H 0.241294 0.255781 0.391393 0.054 Uiso 1 1 calc R U
H38B H 0.169638 0.292442 0.437793 0.054 Uiso 1 1 calc R U
H38C H 0.275877 0.265997 0.463389 0.054 Uiso 1 1 calc R U
C39 C 0.3314(3) 0.4337(2) 0.49172(14) 0.0436(9) Uani 1 1 d . .
H39A H 0.365835 0.410564 0.523785 0.065 Uiso 1 1 calc R U
H39B H 0.255308 0.433399 0.500295 0.065 Uiso 1 1 calc R U
H39C H 0.378237 0.491661 0.490576 0.065 Uiso 1 1 calc R U
Fe2 Fe 0.41056(3) -0.01693(2) 0.24601(2) 0.02054(11) Uani 1 1 d . .
C102 C 0.3339(2) 0.02673(18) 0.19728(14) 0.0269(7) Uani 1 1 d . .
O102 O 0.28448(17) 0.05526(14) 0.16442(10) 0.0399(5) Uani 1 1 d . .
C103 C 0.4783(2) 0.07786(18) 0.29254(13) 0.0252(7) Uani 1 1 d . .
O103 O 0.52732(15) 0.14089(12) 0.32414(9) 0.0303(5) Uani 1 1 d . .
P101 P 0.26336(6) -0.02990(4) 0.30457(4) 0.02389(18) Uani 1 1 d . .
O101 O 0.26411(14) 0.13316(11) 0.29809(8) 0.0233(4) Uani 1 1 d . .
C101 C 0.2239(2) 0.05956(16) 0.31619(12) 0.0192(6) Uani 1 1 d . .
B101 B 0.1146(2) 0.04444(18) 0.35109(15) 0.0194(7) Uani 1 1 d . .
N101 N 0.08997(16) 0.00611(13) 0.40473(10) 0.0187(5) Uani 1 1 d . .
N102 N 0.01654(16) 0.06948(13) 0.33375(10) 0.0191(5) Uani 1 1 d . .
C104 C 0.5451(2) -0.06402(17) 0.26886(13) 0.0249(7) Uani 1 1 d . .
C105 C 0.4410(2) -0.12169(17) 0.28045(13) 0.0269(7) Uani 1 1 d . .
C106 C 0.3691(2) -0.15073(17) 0.22451(14) 0.0275(7) Uani 1 1 d . .
C107 C 0.4282(2) -0.11056(17) 0.17817(13) 0.0260(7) Uani 1 1 d . .
C108 C 0.5365(2) -0.05738(17) 0.20537(13) 0.0252(7) Uani 1 1 d . .
C109 C 0.6464(2) -0.0222(2) 0.31445(14) 0.0398(8) Uani 1 1 d . .
H10D H 0.622503 -0.000937 0.352415 0.060 Uiso 1 1 calc R U
H10E H 0.697409 0.024863 0.298404 0.060 Uiso 1 1 calc R U
H10F H 0.686077 -0.062886 0.322522 0.060 Uiso 1 1 calc R U
C110 C 0.4159(3) -0.1493(2) 0.34098(15) 0.0409(8) Uani 1 1 d . .
H10G H 0.333816 -0.167416 0.342303 0.061 Uiso 1 1 calc R U
H10H H 0.452316 -0.102294 0.373736 0.061 Uiso 1 1 calc R U
H10I H 0.445242 -0.196389 0.346412 0.061 Uiso 1 1 calc R U
C111 C 0.2551(2) -0.21637(18) 0.21580(16) 0.0421(9) Uani 1 1 d . .
H11D H 0.210858 -0.210736 0.178982 0.063 Uiso 1 1 calc R U
H11E H 0.215154 -0.208803 0.251259 0.063 Uiso 1 1 calc R U
H11F H 0.264592 -0.272487 0.211453 0.063 Uiso 1 1 calc R U
C112 C 0.3859(3) -0.1258(2) 0.11175(14) 0.0410(8) Uani 1 1 d . .
H11G H 0.408898 -0.072546 0.095240 0.062 Uiso 1 1 calc R U
H11H H 0.303038 -0.148743 0.106224 0.062 Uiso 1 1 calc R U
H11I H 0.417999 -0.166008 0.090224 0.062 Uiso 1 1 calc R U
C113 C 0.6280(2) -0.0067(2) 0.17213(15) 0.0406(9) Uani 1 1 d . .
H11J H 0.675650 -0.040916 0.158697 0.061 Uiso 1 1 calc R U
H11K H 0.674693 0.043830 0.199558 0.061 Uiso 1 1 calc R U
H11L H 0.593202 0.009769 0.136558 0.061 Uiso 1 1 calc R U
C114 C -0.0161(2) 0.01147(17) 0.41860(13) 0.0238(7) Uani 1 1 d . .
H114 H -0.051804 -0.008479 0.452480 0.029 Uiso 1 1 calc R U
C115 C -0.0591(2) 0.04846(17) 0.37754(12) 0.0229(7) Uani 1 1 d . .
H115 H -0.129911 0.059104 0.377646 0.027 Uiso 1 1 calc R U
C116 C 0.1462(2) -0.04175(17) 0.43775(13) 0.0227(7) Uani 1 1 d . .
C117 C 0.2498(2) -0.00044(18) 0.47502(13) 0.0249(7) Uani 1 1 d . .
C118 C 0.2999(2) -0.04887(19) 0.50703(14) 0.0327(8) Uani 1 1 d . .
H118 H 0.369640 -0.021944 0.532249 0.039 Uiso 1 1 calc R U
C119 C 0.2520(3) -0.1346(2) 0.50342(15) 0.0412(8) Uani 1 1 d . .
H119 H 0.287318 -0.166229 0.526241 0.049 Uiso 1 1 calc R U
C120 C 0.1513(3) -0.17368(19) 0.46590(16) 0.0383(8) Uani 1 1 d . .
H120 H 0.118701 -0.232989 0.462643 0.046 Uiso 1 1 calc R U
C121 C 0.0965(2) -0.12896(18) 0.43289(14) 0.0296(7) Uani 1 1 d . .
C122 C 0.3094(2) 0.09266(17) 0.48063(13) 0.0290(7) Uani 1 1 d . .
H122 H 0.264335 0.116812 0.452900 0.035 Uiso 1 1 calc R U
C123 C 0.4273(2) 0.1089(2) 0.46018(16) 0.0476(10) Uani 1 1 d . .
H12D H 0.475612 0.091102 0.489244 0.071 Uiso 1 1 calc R U
H12E H 0.460428 0.169103 0.458557 0.071 Uiso 1 1 calc R U
H12F H 0.421422 0.076819 0.419626 0.071 Uiso 1 1 calc R U
C124 C 0.3166(3) 0.1371(2) 0.54550(14) 0.0406(8) Uani 1 1 d . .
H12G H 0.240723 0.123710 0.558531 0.061 Uiso 1 1 calc R U
H12H H 0.347932 0.198082 0.546542 0.061 Uiso 1 1 calc R U
H12I H 0.365937 0.117941 0.573061 0.061 Uiso 1 1 calc R U
C125 C -0.0115(2) -0.17715(18) 0.39120(14) 0.0337(8) Uani 1 1 d . .
H125 H -0.045180 -0.135251 0.375748 0.040 Uiso 1 1 calc R U
C126 C 0.0132(3) -0.2300(2) 0.33603(16) 0.0526(10) Uani 1 1 d . .
H12J H 0.064437 -0.192844 0.312632 0.079 Uiso 1 1 calc R U
H12K H -0.057818 -0.260677 0.310050 0.079 Uiso 1 1 calc R U
H12L H 0.048932 -0.270219 0.350163 0.079 Uiso 1 1 calc R U
C127 C -0.0983(2) -0.2332(2) 0.42572(17) 0.0510(10) Uani 1 1 d . .
H12M H -0.071772 -0.279718 0.436269 0.077 Uiso 1 1 calc R U
H12N H -0.171239 -0.255900 0.399897 0.077 Uiso 1 1 calc R U
H12O H -0.107393 -0.199852 0.463105 0.077 Uiso 1 1 calc R U
C128 C -0.0161(2) 0.09410(17) 0.27785(13) 0.0217(6) Uani 1 1 d . .
C129 C -0.0351(2) 0.17222(18) 0.27726(14) 0.0278(7) Uani 1 1 d . .
C130 C -0.0662(2) 0.1938(2) 0.22114(16) 0.0393(8) Uani 1 1 d . .
H130 H -0.080701 0.246048 0.220147 0.047 Uiso 1 1 calc R U
C131 C -0.0763(2) 0.1410(2) 0.16725(16) 0.0478(10) Uani 1 1 d . .
H131 H -0.095201 0.157684 0.129505 0.057 Uiso 1 1 calc R U
C132 C -0.0589(2) 0.0643(2) 0.16828(15) 0.0393(8) Uani 1 1 d . .
H132 H -0.065865 0.028467 0.130845 0.047 Uiso 1 1 calc R U
C133 C -0.0316(2) 0.03769(19) 0.22245(13) 0.0270(7) Uani 1 1 d . .
C134 C -0.0225(2) 0.23395(18) 0.33469(15) 0.0344(8) Uani 1 1 d . .
H134 H 0.014850 0.214281 0.368927 0.041 Uiso 1 1 calc R U
C135 C 0.0522(3) 0.32271(19) 0.32785(18) 0.0518(10) Uani 1 1 d . .
H13D H 0.123517 0.319450 0.313589 0.078 Uiso 1 1 calc R U
H13E H 0.068351 0.359155 0.367389 0.078 Uiso 1 1 calc R U
H13F H 0.012358 0.346065 0.298211 0.078 Uiso 1 1 calc R U
C136 C -0.1396(3) 0.2371(2) 0.35104(16) 0.0510(10) Uani 1 1 d . .
H13G H -0.175632 0.259518 0.319108 0.076 Uiso 1 1 calc R U
H13H H -0.130165 0.273624 0.390113 0.076 Uiso 1 1 calc R U
H13I H -0.187469 0.180191 0.354254 0.076 Uiso 1 1 calc R U
C137 C -0.0266(2) -0.05148(19) 0.22305(14) 0.0329(8) Uani 1 1 d . .
H137 H 0.033971 -0.049108 0.256176 0.039 Uiso 1 1 calc R U
C138 C 0.0024(3) -0.0912(2) 0.16378(17) 0.0624(12) Uani 1 1 d . .
H13J H 0.014568 -0.144947 0.169526 0.094 Uiso 1 1 calc R U
H13K H 0.071434 -0.053247 0.152291 0.094 Uiso 1 1 calc R U
H13L H -0.060315 -0.101126 0.131428 0.094 Uiso 1 1 calc R U
C139 C -0.1376(3) -0.1082(2) 0.23834(17) 0.0525(10) Uani 1 1 d . .
H13M H -0.199635 -0.108531 0.208233 0.079 Uiso 1 1 calc R U
H13N H -0.151389 -0.087156 0.279081 0.079 Uiso 1 1 calc R U
H13O H -0.133388 -0.165611 0.237591 0.079 Uiso 1 1 calc R U
C1H C 0.9086(3) 0.5774(3) 0.0431(2) 0.0830(14) Uani 1 1 d . .
H1H1 H 0.869887 0.590811 0.077815 0.124 Uiso 1 1 calc R U
H1H2 H 0.936994 0.530240 0.049743 0.124 Uiso 1 1 calc R U
H1H3 H 0.855375 0.561806 0.005676 0.124 Uiso 1 1 calc R U
C1S C 0.1386(5) 0.5799(4) 0.3980(3) 0.145(3) Uani 1 1 d . .
H1S1 H 0.182136 0.539978 0.394525 0.217 Uiso 1 1 calc R U
H1S2 H 0.190490 0.637560 0.402857 0.217 Uiso 1 1 calc R U
H1S3 H 0.085160 0.569475 0.360977 0.217 Uiso 1 1 calc R U
C2H C 1.0060(3) 0.6528(2) 0.0373(2) 0.0737(13) Uani 1 1 d . .
H2H1 H 1.049300 0.636739 0.005020 0.088 Uiso 1 1 calc R U
H2H2 H 1.057154 0.669699 0.076129 0.088 Uiso 1 1 calc R U
C2S C 0.0789(6) 0.5696(4) 0.4486(4) 0.162(3) Uani 1 1 d . .
H2S1 H 0.133394 0.606359 0.482863 0.195 Uiso 1 1 calc R U
H2S2 H 0.020624 0.597835 0.441524 0.195 Uiso 1 1 calc R U
C3H C 0.9718(3) 0.7276(2) 0.02221(18) 0.0559(10) Uani 1 1 d . .
H3H1 H 0.924055 0.711623 -0.017727 0.067 Uiso 1 1 calc R U
H3H2 H 0.925022 0.741767 0.053266 0.067 Uiso 1 1 calc R U
C3S C 0.0263(5) 0.5036(4) 0.4724(3) 0.114(2) Uani 1 1 d . .
H3S1 H 0.081554 0.471900 0.475815 0.136 Uiso 1 1 calc R U
H3S2 H -0.034127 0.469334 0.439835 0.136 Uiso 1 1 calc R U
C4H C 1.0694(3) 0.8044(2) 0.01959(19) 0.0580(11) Uani 1 1 d . .
H4H1 H 1.114818 0.821713 0.060218 0.070 Uiso 1 1 calc R U
H4H2 H 1.118381 0.789020 -0.009754 0.070 Uiso 1 1 calc R U
C5H C 1.0382(3) 0.8783(2) 0.00158(17) 0.0575(11) Uani 1 1 d . .
H5H1 H 0.985516 0.891915 0.029254 0.069 Uiso 1 1 calc R U
H5H2 H 0.997612 0.862695 -0.040283 0.069 Uiso 1 1 calc R U
C6H C 1.1391(3) 0.9562(3) 0.00350(19) 0.0747(13) Uani 1 1 d . .
H6H1 H 1.180081 0.972005 0.044744 0.112 Uiso 1 1 calc R U
H6H2 H 1.112754 1.002561 -0.007517 0.112 Uiso 1 1 calc R U
H6H3 H 1.189686 0.944289 -0.025487 0.112 Uiso 1 1 calc R U
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O101 Na1 O1 88.72(8) . .
O101 Na1 O2 144.18(8) . .
O1 Na1 O2 85.27(8) . .
O101 Na1 O102 74.07(7) . .
O1 Na1 O102 105.67(7) . .
O2 Na1 O102 73.70(7) . .
O101 Na1 C2 126.64(8) . .
O1 Na1 C2 68.49(8) . .
O2 Na1 C2 21.63(7) . .
O102 Na1 C2 67.54(7) . .
O101 Na1 C128 77.43(8) . .
O1 Na1 C128 138.01(8) . .
O2 Na1 C128 127.82(8) . .
O102 Na1 C128 108.10(8) . .
C2 Na1 C128 149.00(9) . .
O101 Na1 C133 86.73(8) . .
O1 Na1 C133 164.78(8) . .
O2 Na1 C133 106.74(8) . .
O102 Na1 C133 87.01(7) . .
C2 Na1 C133 125.34(9) . .
C128 Na1 C133 26.80(7) . .
O101 Na1 Na2 44.44(5) . .
O1 Na1 Na2 44.86(6) . .
O2 Na1 Na2 116.85(6) . .
O102 Na1 Na2 84.47(5) . .
C2 Na1 Na2 95.28(7) . .
C128 Na1 Na2 115.19(7) . .
C133 Na1 Na2 130.84(7) . .
O101 Na2 O1 88.17(7) . .
O101 Na2 O103 87.51(7) . .
O1 Na2 O103 145.86(8) . .
O101 Na2 O3 106.06(7) . .
O1 Na2 O3 77.13(7) . .
O103 Na2 O3 71.63(7) . .
O101 Na2 C28 136.14(8) . .
O1 Na2 C28 76.93(8) . .
O103 Na2 C28 126.73(8) . .
O3 Na2 C28 110.22(8) . .
O101 Na2 C33 116.09(7) . .
O1 Na2 C33 92.52(8) . .
O103 Na2 C33 119.62(8) . .
O3 Na2 C33 136.25(8) . .
C28 Na2 C33 27.14(7) . .
O101 Na2 C103 69.84(7) . .
O1 Na2 C103 129.51(8) . .
O103 Na2 C103 21.48(6) . .
O3 Na2 C103 67.15(7) . .
C28 Na2 C103 148.14(8) . .
C33 Na2 C103 137.92(9) . .
O101 Na2 C29 162.54(8) . .
O1 Na2 C29 88.05(8) . .
O103 Na2 C29 104.96(8) . .
O3 Na2 C29 89.68(7) . .
C28 Na2 C29 26.70(7) . .
C33 Na2 C29 47.11(7) . .
C103 Na2 C29 124.73(8) . .
O101 Na2 Na1 44.13(6) . .
O1 Na2 Na1 44.63(5) . .
O103 Na2 Na1 119.04(6) . .
O3 Na2 Na1 86.94(6) . .
C28 Na2 Na1 114.18(7) . .
C33 Na2 Na1 115.15(6) . .
C103 Na2 Na1 97.57(7) . .
C29 Na2 Na1 132.01(7) . .
C3 Fe1 C2 94.77(13) . .
C3 Fe1 C5 105.45(14) . .
C2 Fe1 C5 114.60(14) . .
C3 Fe1 C4 93.05(13) . .
C2 Fe1 C4 154.39(14) . .
C5 Fe1 C4 39.81(13) . .
C3 Fe1 C6 142.96(13) . .
C2 Fe1 C6 94.68(13) . .
C5 Fe1 C6 38.87(13) . .
C4 Fe1 C6 65.26(13) . .
C3 Fe1 C7 155.23(13) . .
C2 Fe1 C7 109.97(14) . .
C5 Fe1 C7 65.83(12) . .
C4 Fe1 C7 65.11(13) . .
C6 Fe1 C7 39.13(11) . .
C3 Fe1 C8 117.06(14) . .
C2 Fe1 C8 147.29(15) . .
C5 Fe1 C8 66.04(12) . .
C4 Fe1 C8 39.02(13) . .
C6 Fe1 C8 64.92(12) . .
C7 Fe1 C8 38.31(12) . .
C3 Fe1 P1 85.46(9) . .
C2 Fe1 P1 84.64(9) . .
C5 Fe1 P1 156.32(9) . .
C4 Fe1 P1 120.31(12) . .
C6 Fe1 P1 131.07(10) . .
C7 Fe1 P1 95.43(8) . .
C8 Fe1 P1 90.29(9) . .
O2 C2 Fe1 178.0(3) . .
O2 C2 Na1 50.99(16) . .
Fe1 C2 Na1 129.01(15) . .
C2 O2 Na1 107.4(2) . .
O3 C3 Fe1 176.5(2) . .
C3 O3 Na2 118.14(18) . .
C1 P1 Fe1 111.03(9) . .
C1 O1 Na1 141.36(18) . .
C1 O1 Na2 126.87(16) . .
Na1 O1 Na2 90.51(8) . .
O1 C1 B1 116.4(2) . .
O1 C1 P1 129.7(2) . .
B1 C1 P1 113.68(19) . .
N2 B1 N1 104.2(2) . .
N2 B1 C1 124.9(3) . .
N1 B1 C1 130.8(3) . .
C14 N1 C16 120.5(2) . .
C14 N1 B1 108.0(3) . .
C16 N1 B1 130.2(2) . .
C15 N2 C28 121.1(2) . .
C15 N2 B1 108.7(2) . .
C28 N2 B1 129.4(2) . .
C8 C4 C5 108.2(3) . .
C8 C4 C9 125.9(4) . .
C5 C4 C9 125.9(4) . .
C8 C4 Fe1 71.56(18) . .
C5 C4 Fe1 69.80(17) . .
C9 C4 Fe1 126.2(3) . .
C6 C5 C4 106.8(3) . .
C6 C5 C10 126.7(4) . .
C4 C5 C10 126.5(4) . .
C6 C5 Fe1 70.99(18) . .
C4 C5 Fe1 70.40(17) . .
C10 C5 Fe1 125.4(2) . .
C5 C6 C7 108.9(3) . .
C5 C6 C11 125.9(3) . .
C7 C6 C11 125.1(3) . .
C5 C6 Fe1 70.1(2) . .
C7 C6 Fe1 70.65(18) . .
C11 C6 Fe1 127.2(2) . .
C8 C7 C6 108.4(3) . .
C8 C7 C12 124.9(3) . .
C6 C7 C12 126.7(3) . .
C8 C7 Fe1 71.60(19) . .
C6 C7 Fe1 70.22(18) . .
C12 C7 Fe1 126.1(2) . .
C7 C8 C4 107.8(3) . .
C7 C8 C13 126.4(4) . .
C4 C8 C13 125.7(4) . .
C7 C8 Fe1 70.09(17) . .
C4 C8 Fe1 69.41(18) . .
C13 C8 Fe1 128.9(2) . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C6 C11 H11A 109.5 . .
C6 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C6 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C7 C12 H12A 109.5 . .
C7 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C7 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 N1 110.1(2) . .
C15 C14 H14 125.0 . .
N1 C14 H14 125.0 . .
C14 C15 N2 108.9(2) . .
C14 C15 H15 125.6 . .
N2 C15 H15 125.6 . .
C21 C16 C17 121.4(3) . .
C21 C16 N1 120.3(2) . .
C17 C16 N1 118.3(3) . .
C18 C17 C16 118.3(3) . .
C18 C17 C22 120.1(3) . .
C16 C17 C22 121.6(3) . .
C17 C18 C19 121.2(3) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C20 C19 C18 119.4(3) . .
C20 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
C19 C20 C21 121.7(3) . .
C19 C20 H20 119.2 . .
C21 C20 H20 119.2 . .
C20 C21 C16 118.0(3) . .
C20 C21 C25 120.4(3) . .
C16 C21 C25 121.6(3) . .
C17 C22 C23 112.8(3) . .
C17 C22 C24 111.3(2) . .
C23 C22 C24 110.1(2) . .
C17 C22 H22 107.4 . .
C23 C22 H22 107.4 . .
C24 C22 H22 107.4 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 C26 111.4(3) . .
C21 C25 C27 110.4(3) . .
C26 C25 C27 110.9(3) . .
C21 C25 H25 108.0 . .
C26 C25 H25 108.0 . .
C27 C25 H25 108.0 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C33 C28 C29 121.0(3) . .
C33 C28 N2 120.2(2) . .
C29 C28 N2 118.7(2) . .
C33 C28 Na2 77.72(15) . .
C29 C28 Na2 83.02(15) . .
N2 C28 Na2 111.57(16) . .
C30 C29 C28 117.8(3) . .
C30 C29 C34 120.1(3) . .
C28 C29 C34 122.0(3) . .
C30 C29 Na2 82.71(17) . .
C28 C29 Na2 70.28(14) . .
C34 C29 Na2 119.74(18) . .
C31 C30 C29 121.4(3) . .
C31 C30 H30 119.3 . .
C29 C30 H30 119.3 . .
C32 C31 C30 120.0(3) . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C33 121.2(3) . .
C31 C32 H32 119.4 . .
C33 C32 H32 119.4 . .
C32 C33 C28 118.5(3) . .
C32 C33 C37 119.1(3) . .
C28 C33 C37 122.5(3) . .
C32 C33 Na2 83.95(17) . .
C28 C33 Na2 75.14(15) . .
C37 C33 Na2 111.01(16) . .
C35 C34 C29 114.2(3) . .
C35 C34 C36 110.6(2) . .
C29 C34 C36 109.2(2) . .
C35 C34 H34 107.5 . .
C29 C34 H34 107.5 . .
C36 C34 H34 107.5 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C33 C37 C38 111.3(2) . .
C33 C37 C39 111.2(2) . .
C38 C37 C39 109.4(2) . .
C33 C37 H37 108.3 . .
C38 C37 H37 108.3 . .
C39 C37 H37 108.3 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C103 Fe2 C102 94.24(13) . .
C103 Fe2 C104 91.36(12) . .
C102 Fe2 C104 152.92(12) . .
C103 Fe2 C108 107.25(11) . .
C102 Fe2 C108 113.84(12) . .
C104 Fe2 C108 39.60(10) . .
C103 Fe2 C107 145.77(11) . .
C102 Fe2 C107 96.02(12) . .
C104 Fe2 C107 65.89(11) . .
C108 Fe2 C107 39.17(10) . .
C103 Fe2 C105 113.14(13) . .
C102 Fe2 C105 151.64(12) . .
C104 Fe2 C105 39.58(10) . .
C108 Fe2 C105 66.26(10) . .
C107 Fe2 C105 65.70(11) . .
C103 Fe2 C106 152.00(13) . .
C102 Fe2 C106 113.50(12) . .
C104 Fe2 C106 65.82(10) . .
C108 Fe2 C106 65.95(10) . .
C107 Fe2 C106 39.28(10) . .
C105 Fe2 C106 38.86(11) . .
C103 Fe2 P101 86.85(8) . .
C102 Fe2 P101 85.54(9) . .
C104 Fe2 P101 121.26(8) . .
C108 Fe2 P101 154.33(8) . .
C107 Fe2 P101 126.43(8) . .
C105 Fe2 P101 88.62(7) . .
C106 Fe2 P101 91.43(7) . .
O102 C102 Fe2 178.9(3) . .
C102 O102 Na1 115.6(2) . .
O103 C103 Fe2 177.6(2) . .
O103 C103 Na2 50.38(15) . .
Fe2 C103 Na2 131.88(13) . .
C103 O103 Na2 108.14(19) . .
C101 P101 Fe2 113.20(9) . .
C101 O101 Na1 128.34(16) . .
C101 O101 Na2 139.50(17) . .
Na1 O101 Na2 91.43(8) . .
O101 C101 B101 117.7(2) . .
O101 C101 P101 131.02(18) . .
B101 C101 P101 111.15(19) . .
N101 B101 N102 105.0(2) . .
N101 B101 C101 130.0(3) . .
N102 B101 C101 125.0(3) . .
C114 N101 B101 107.7(2) . .
C114 N101 C116 120.4(2) . .
B101 N101 C116 131.4(2) . .
C115 N102 C128 122.0(2) . .
C115 N102 B101 107.6(2) . .
C128 N102 B101 129.2(2) . .
C108 C104 C105 107.9(2) . .
C108 C104 C109 126.1(2) . .
C105 C104 C109 125.8(3) . .
C108 C104 Fe2 70.28(16) . .
C105 C104 Fe2 70.82(15) . .
C109 C104 Fe2 126.97(19) . .
C106 C105 C104 108.1(3) . .
C106 C105 C110 126.4(3) . .
C104 C105 C110 125.5(3) . .
C106 C105 Fe2 71.19(17) . .
C104 C105 Fe2 69.60(16) . .
C110 C105 Fe2 127.11(19) . .
C105 C106 C107 107.8(2) . .
C105 C106 C111 125.2(3) . .
C107 C106 C111 126.9(3) . .
C105 C106 Fe2 69.95(16) . .
C107 C106 Fe2 69.67(15) . .
C111 C106 Fe2 128.97(19) . .
C108 C107 C106 108.4(3) . .
C108 C107 C112 125.6(3) . .
C106 C107 C112 125.9(3) . .
C108 C107 Fe2 69.95(15) . .
C106 C107 Fe2 71.05(15) . .
C112 C107 Fe2 127.5(2) . .
C107 C108 C104 107.8(2) . .
C107 C108 C113 125.7(3) . .
C104 C108 C113 126.4(3) . .
C107 C108 Fe2 70.87(14) . .
C104 C108 Fe2 70.12(14) . .
C113 C108 Fe2 127.0(2) . .
C104 C109 H10D 109.5 . .
C104 C109 H10E 109.5 . .
H10D C109 H10E 109.5 . .
C104 C109 H10F 109.5 . .
H10D C109 H10F 109.5 . .
H10E C109 H10F 109.5 . .
C105 C110 H10G 109.5 . .
C105 C110 H10H 109.5 . .
H10G C110 H10H 109.5 . .
C105 C110 H10I 109.5 . .
H10G C110 H10I 109.5 . .
H10H C110 H10I 109.5 . .
C106 C111 H11D 109.5 . .
C106 C111 H11E 109.5 . .
H11D C111 H11E 109.5 . .
C106 C111 H11F 109.5 . .
H11D C111 H11F 109.5 . .
H11E C111 H11F 109.5 . .
C107 C112 H11G 109.5 . .
C107 C112 H11H 109.5 . .
H11G C112 H11H 109.5 . .
C107 C112 H11I 109.5 . .
H11G C112 H11I 109.5 . .
H11H C112 H11I 109.5 . .
C108 C113 H11J 109.5 . .
C108 C113 H11K 109.5 . .
H11J C113 H11K 109.5 . .
C108 C113 H11L 109.5 . .
H11J C113 H11L 109.5 . .
H11K C113 H11L 109.5 . .
C115 C114 N101 110.2(2) . .
C115 C114 H114 124.9 . .
N101 C114 H114 124.9 . .
C114 C115 N102 109.5(2) . .
C114 C115 H115 125.3 . .
N102 C115 H115 125.3 . .
C121 C116 C117 120.8(3) . .
C121 C116 N101 119.3(2) . .
C117 C116 N101 119.9(2) . .
C118 C117 C116 118.0(3) . .
C118 C117 C122 118.6(3) . .
C116 C117 C122 123.4(3) . .
C119 C118 C117 122.2(3) . .
C119 C118 H118 118.9 . .
C117 C118 H118 118.9 . .
C118 C119 C120 118.7(3) . .
C118 C119 H119 120.7 . .
C120 C119 H119 120.7 . .
C119 C120 C121 122.0(3) . .
C119 C120 H120 119.0 . .
C121 C120 H120 119.0 . .
C120 C121 C116 118.3(3) . .
C120 C121 C125 118.6(3) . .
C116 C121 C125 123.0(3) . .
C117 C122 C123 110.6(2) . .
C117 C122 C124 111.6(2) . .
C123 C122 C124 110.7(2) . .
C117 C122 H122 107.9 . .
C123 C122 H122 107.9 . .
C124 C122 H122 107.9 . .
C122 C123 H12D 109.5 . .
C122 C123 H12E 109.5 . .
H12D C123 H12E 109.5 . .
C122 C123 H12F 109.5 . .
H12D C123 H12F 109.5 . .
H12E C123 H12F 109.5 . .
C122 C124 H12G 109.5 . .
C122 C124 H12H 109.5 . .
H12G C124 H12H 109.5 . .
C122 C124 H12I 109.5 . .
H12G C124 H12I 109.5 . .
H12H C124 H12I 109.5 . .
C121 C125 C127 111.2(3) . .
C121 C125 C126 111.1(2) . .
C127 C125 C126 110.3(3) . .
C121 C125 H125 108.0 . .
C127 C125 H125 108.0 . .
C126 C125 H125 108.0 . .
C125 C126 H12J 109.5 . .
C125 C126 H12K 109.5 . .
H12J C126 H12K 109.5 . .
C125 C126 H12L 109.5 . .
H12J C126 H12L 109.5 . .
H12K C126 H12L 109.5 . .
C125 C127 H12M 109.5 . .
C125 C127 H12N 109.5 . .
H12M C127 H12N 109.5 . .
C125 C127 H12O 109.5 . .
H12M C127 H12O 109.5 . .
H12N C127 H12O 109.5 . .
C129 C128 N102 120.5(2) . .
C129 C128 C133 120.3(3) . .
N102 C128 C133 119.2(3) . .
C129 C128 Na1 81.22(16) . .
N102 C128 Na1 109.93(14) . .
C133 C128 Na1 80.30(14) . .
C130 C129 C128 118.4(3) . .
C130 C129 C134 118.9(3) . .
C128 C129 C134 122.7(3) . .
C131 C130 C129 121.5(3) . .
C131 C130 H130 119.3 . .
C129 C130 H130 119.3 . .
C132 C131 C130 119.8(3) . .
C132 C131 H131 120.1 . .
C130 C131 H131 120.1 . .
C131 C132 C133 121.8(3) . .
C131 C132 H132 119.1 . .
C133 C132 H132 119.1 . .
C132 C133 C128 118.2(3) . .
C132 C133 C137 120.7(3) . .
C128 C133 C137 120.9(3) . .
C132 C133 Na1 81.40(17) . .
C128 C133 Na1 72.90(14) . .
C137 C133 Na1 119.29(16) . .
C129 C134 C135 111.3(3) . .
C129 C134 C136 110.7(2) . .
C135 C134 C136 109.9(3) . .
C129 C134 H134 108.3 . .
C135 C134 H134 108.3 . .
C136 C134 H134 108.3 . .
C134 C135 H13D 109.5 . .
C134 C135 H13E 109.5 . .
H13D C135 H13E 109.5 . .
C134 C135 H13F 109.5 . .
H13D C135 H13F 109.5 . .
H13E C135 H13F 109.5 . .
C134 C136 H13G 109.5 . .
C134 C136 H13H 109.5 . .
H13G C136 H13H 109.5 . .
C134 C136 H13I 109.5 . .
H13G C136 H13I 109.5 . .
H13H C136 H13I 109.5 . .
C139 C137 C133 110.7(2) . .
C139 C137 C138 109.1(3) . .
C133 C137 C138 114.3(3) . .
C139 C137 H137 107.5 . .
C133 C137 H137 107.5 . .
C138 C137 H137 107.5 . .
C137 C138 H13J 109.5 . .
C137 C138 H13K 109.5 . .
H13J C138 H13K 109.5 . .
C137 C138 H13L 109.5 . .
H13J C138 H13L 109.5 . .
H13K C138 H13L 109.5 . .
C137 C139 H13M 109.5 . .
C137 C139 H13N 109.5 . .
H13M C139 H13N 109.5 . .
C137 C139 H13O 109.5 . .
H13M C139 H13O 109.5 . .
H13N C139 H13O 109.5 . .
C2H C1H H1H1 109.5 . .
C2H C1H H1H2 109.5 . .
H1H1 C1H H1H2 109.5 . .
C2H C1H H1H3 109.5 . .
H1H1 C1H H1H3 109.5 . .
H1H2 C1H H1H3 109.5 . .
C2S C1S H1S1 109.5 . .
C2S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
C2S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
C1H C2H C3H 114.3(3) . .
C1H C2H H2H1 108.7 . .
C3H C2H H2H1 108.7 . .
C1H C2H H2H2 108.7 . .
C3H C2H H2H2 108.7 . .
H2H1 C2H H2H2 107.6 . .
C3S C2S C1S 133.0(6) . .
C3S C2S H2S1 104.0 . .
C1S C2S H2S1 104.0 . .
C3S C2S H2S2 104.0 . .
C1S C2S H2S2 104.0 . .
H2S1 C2S H2S2 105.4 . .
C4H C3H C2H 114.2(3) . .
C4H C3H H3H1 108.7 . .
C2H C3H H3H1 108.7 . .
C4H C3H H3H2 108.7 . .
C2H C3H H3H2 108.7 . .
H3H1 C3H H3H2 107.6 . .
C2S C3S C3S 131.0(7) . 2_566
C2S C3S H3S1 104.5 . .
C3S C3S H3S1 104.5 2_566 .
C2S C3S H3S2 104.5 . .
C3S C3S H3S2 104.5 2_566 .
H3S1 C3S H3S2 105.7 . .
C5H C4H C3H 115.5(3) . .
C5H C4H H4H1 108.4 . .
C3H C4H H4H1 108.4 . .
C5H C4H H4H2 108.4 . .
C3H C4H H4H2 108.4 . .
H4H1 C4H H4H2 107.5 . .
C4H C5H C6H 113.6(3) . .
C4H C5H H5H1 108.8 . .
C6H C5H H5H1 108.8 . .
C4H C5H H5H2 108.8 . .
C6H C5H H5H2 108.8 . .
H5H1 C5H H5H2 107.7 . .
C5H C6H H6H1 109.5 . .
C5H C6H H6H2 109.5 . .
H6H1 C6H H6H2 109.5 . .
C5H C6H H6H3 109.5 . .
H6H1 C6H H6H3 109.5 . .
H6H2 C6H H6H3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O101 2.216(2) .
Na1 O1 2.236(2) .
Na1 O2 2.457(2) .
Na1 O102 2.946(2) .
Na1 C2 3.018(3) .
Na1 C128 3.021(3) .
Na1 C133 3.115(3) .
Na1 Na2 3.1825(15) .
Na2 O101 2.2290(19) .
Na2 O1 2.245(2) .
Na2 O103 2.455(2) .
Na2 O3 2.608(2) .
Na2 C28 2.966(3) .
Na2 C33 2.998(3) .
Na2 C103 3.028(3) .
Na2 C29 3.127(3) .
Fe1 C3 1.728(4) .
Fe1 C2 1.730(3) .
Fe1 C5 2.094(3) .
Fe1 C4 2.102(3) .
Fe1 C6 2.105(3) .
Fe1 C7 2.111(3) .
Fe1 C8 2.130(3) .
Fe1 P1 2.3217(8) .
C2 O2 1.166(3) .
C3 O3 1.165(4) .
P1 C1 1.725(3) .
O1 C1 1.315(3) .
C1 B1 1.578(4) .
B1 N2 1.436(4) .
B1 N1 1.438(4) .
N1 C14 1.400(3) .
N1 C16 1.430(4) .
N2 C15 1.401(3) .
N2 C28 1.435(3) .
C4 C8 1.414(5) .
C4 C5 1.428(5) .
C4 C9 1.520(5) .
C5 C6 1.397(5) .
C5 C10 1.515(5) .
C6 C7 1.412(4) .
C6 C11 1.514(5) .
C7 C8 1.392(4) .
C7 C12 1.504(4) .
C8 C13 1.508(4) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.334(4) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C21 1.395(4) .
C16 C17 1.410(4) .
C17 C18 1.383(4) .
C17 C22 1.523(4) .
C18 C19 1.387(4) .
C18 H18 0.9500 .
C19 C20 1.379(4) .
C19 H19 0.9500 .
C20 C21 1.391(4) .
C20 H20 0.9500 .
C21 C25 1.514(4) .
C22 C23 1.532(4) .
C22 C24 1.533(4) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.527(5) .
C25 C27 1.531(5) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C33 1.399(4) .
C28 C29 1.416(4) .
C29 C30 1.391(4) .
C29 C34 1.523(4) .
C30 C31 1.382(4) .
C30 H30 0.9500 .
C31 C32 1.374(4) .
C31 H31 0.9500 .
C32 C33 1.393(4) .
C32 H32 0.9500 .
C33 C37 1.524(4) .
C34 C35 1.515(4) .
C34 C36 1.534(4) .
C34 H34 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.531(4) .
C37 C39 1.533(4) .
C37 H37 1.0000 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
Fe2 C103 1.731(3) .
Fe2 C102 1.751(3) .
Fe2 C104 2.106(3) .
Fe2 C108 2.108(2) .
Fe2 C107 2.120(3) .
Fe2 C105 2.123(3) .
Fe2 C106 2.139(3) .
Fe2 P101 2.3040(7) .
C102 O102 1.153(3) .
C103 O103 1.167(3) .
P101 C101 1.714(3) .
O101 C101 1.314(3) .
C101 B101 1.590(4) .
B101 N101 1.434(4) .
B101 N102 1.444(4) .
N101 C114 1.405(3) .
N101 C116 1.439(3) .
N102 C115 1.410(3) .
N102 C128 1.423(3) .
C104 C108 1.428(4) .
C104 C105 1.432(4) .
C104 C109 1.489(4) .
C105 C106 1.417(4) .
C105 C110 1.502(4) .
C106 C107 1.432(4) .
C106 C111 1.499(4) .
C107 C108 1.418(4) .
C107 C112 1.494(4) .
C108 C113 1.509(4) .
C109 H10D 0.9800 .
C109 H10E 0.9800 .
C109 H10F 0.9800 .
C110 H10G 0.9800 .
C110 H10H 0.9800 .
C110 H10I 0.9800 .
C111 H11D 0.9800 .
C111 H11E 0.9800 .
C111 H11F 0.9800 .
C112 H11G 0.9800 .
C112 H11H 0.9800 .
C112 H11I 0.9800 .
C113 H11J 0.9800 .
C113 H11K 0.9800 .
C113 H11L 0.9800 .
C114 C115 1.328(4) .
C114 H114 0.9500 .
C115 H115 0.9500 .
C116 C121 1.399(4) .
C116 C117 1.413(4) .
C117 C118 1.389(4) .
C117 C122 1.506(4) .
C118 C119 1.376(4) .
C118 H118 0.9500 .
C119 C120 1.384(4) .
C119 H119 0.9500 .
C120 C121 1.388(4) .
C120 H120 0.9500 .
C121 C125 1.518(4) .
C122 C123 1.527(4) .
C122 C124 1.527(4) .
C122 H122 1.0000 .
C123 H12D 0.9800 .
C123 H12E 0.9800 .
C123 H12F 0.9800 .
C124 H12G 0.9800 .
C124 H12H 0.9800 .
C124 H12I 0.9800 .
C125 C127 1.531(4) .
C125 C126 1.534(4) .
C125 H125 1.0000 .
C126 H12J 0.9800 .
C126 H12K 0.9800 .
C126 H12L 0.9800 .
C127 H12M 0.9800 .
C127 H12N 0.9800 .
C127 H12O 0.9800 .
C128 C129 1.404(4) .
C128 C133 1.425(4) .
C129 C130 1.398(4) .
C129 C134 1.513(4) .
C130 C131 1.378(4) .
C130 H130 0.9500 .
C131 C132 1.372(5) .
C131 H131 0.9500 .
C132 C133 1.386(4) .
C132 H132 0.9500 .
C133 C137 1.521(4) .
C134 C135 1.539(4) .
C134 C136 1.545(4) .
C134 H134 1.0000 .
C135 H13D 0.9800 .
C135 H13E 0.9800 .
C135 H13F 0.9800 .
C136 H13G 0.9800 .
C136 H13H 0.9800 .
C136 H13I 0.9800 .
C137 C139 1.518(4) .
C137 C138 1.524(4) .
C137 H137 1.0000 .
C138 H13J 0.9800 .
C138 H13K 0.9800 .
C138 H13L 0.9800 .
C139 H13M 0.9800 .
C139 H13N 0.9800 .
C139 H13O 0.9800 .
C1H C2H 1.499(5) .
C1H H1H1 0.9800 .
C1H H1H2 0.9800 .
C1H H1H3 0.9800 .
C1S C2S 1.399(7) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2H C3H 1.506(5) .
C2H H2H1 0.9900 .
C2H H2H2 0.9900 .
C2S C3S 1.305(7) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3H C4H 1.498(5) .
C3H H3H1 0.9900 .
C3H H3H2 0.9900 .
C3S C3S 1.438(9) 2_566
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4H C5H 1.496(5) .
C4H H4H1 0.9900 .
C4H H4H2 0.9900 .
C5H C6H 1.515(5) .
C5H H5H1 0.9900 .
C5H H5H2 0.9900 .
C6H H6H1 0.9800 .
C6H H6H2 0.9800 .
C6H H6H3 0.9800 .
