# Electronic Supplementary Material (ESI) for Chemical Science.
# 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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_Complex2
_database_code_depnum_ccdc_archive 'CCDC 1846405'
_audit_update_record             
;
2018-05-30 deposited with the CCDC.
2018-06-27 downloaded from the CCDC.
;
_audit_creation_date             2018-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H86 B Fe K2 N2 O6 P3'
_chemical_formula_sum            'C48 H86 B Fe K2 N2 O6 P3'
_chemical_formula_weight         1024.95
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   12.8973(7)
_cell_length_b                   12.5342(6)
_cell_length_c                   17.2106(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.668(2)
_cell_angle_gamma                90
_cell_volume                     2750.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.7461
_cell_measurement_theta_min      0.6655
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0838 before and 0.0599 after correction. The Ratio of minimum to maximum transmission is 0.8920. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blob
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            76519
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_min         2.459
_diffrn_ambient_temperature      100.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.758
_reflns_number_gt                13242
_reflns_number_total             14778
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 5215 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         14778
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.018
_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)+(0.0370P)²+0.3220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0690
_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. Uiso/Uaniso restraints and constraints
C18B \\sim C16B \\sim C16A \\sim C17B \\sim C17A \\sim C18A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 C18B, C16B, C16A, C18A, C17B, C17A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C16B)=Sof(H16B)=Sof(C17B)=
 Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18A)=
 Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C1(H1), C13(H13), C25(H25), C28(H28), C16A(H16A), C16B(H16B)
5.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C38(H38A,H38B), C46(H46A,H46B), C43(H43A,H43B), C47(H47A,H47B)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C21(H21), C9(H9), C35(H35), C20(H20), C11(H11), C22(H22),
 C34(H34), C23(H23), C32(H32), C33(H33)
5.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C15(H15A,H15B,H15C),
 C2(H2A,H2B,H2C), C27(H27A,H27B,H27C), C14(H14A,H14B,H14C), C6(H6A,H6B,H6C),
 C30(H30A,H30B,H30C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C29(H29A,H29B,
 H29C), C45(H45A,H45B,H45C), C17A(H17A,H17B,H17C), C44(H44A,H44B,H44C),
 C48(H48A,H48B,H48C), C37(H37A,H37B,H37C), C18A(H18A,H18B,H18C), C18B(H18D,H18E,
 H18F), C17B(H17D,H17E,H17F)
;
_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 0.50331(2) 0.21202(2) 0.49371(2) 0.01568(7) Uani 1 1 d . . . . .
K2 K 0.59410(4) 0.47425(4) 0.50500(3) 0.02306(11) Uani 1 1 d . . . . .
K1 K 0.67230(4) 0.15779(4) 0.36508(3) 0.02416(11) Uani 1 1 d . . . . .
P1 P 0.62386(4) 0.18200(5) 0.59164(3) 0.01649(11) Uani 1 1 d . . . . .
P2 P 0.35155(4) 0.13753(4) 0.48212(3) 0.01836(12) Uani 1 1 d . . . . .
P3 P 0.28000(5) 0.49521(5) 0.47849(4) 0.02067(12) Uani 1 1 d . . . . .
O2 O 0.58461(17) 0.09430(17) 0.22141(12) 0.0409(5) Uani 1 1 d . . . . .
N1 N 0.52025(15) 0.29149(16) 0.41348(11) 0.0205(4) Uani 1 1 d . . . . .
O4 O 0.78402(16) 0.32660(17) 0.31433(13) 0.0385(5) Uani 1 1 d . . . . .
O1 O 0.65895(18) -0.06194(17) 0.33620(13) 0.0419(5) Uani 1 1 d . . . . .
O3 O 0.88436(16) 0.13362(17) 0.36680(13) 0.0403(5) Uani 1 1 d . . . . .
O6 O 0.68329(16) 0.61011(17) 0.41456(12) 0.0375(5) Uani 1 1 d . . . . .
O5 O 0.77986(17) 0.58183(17) 0.56940(13) 0.0417(5) Uani 1 1 d . . . . .
N2 N 0.53293(19) 0.34292(18) 0.35902(13) 0.0306(5) Uani 1 1 d . . . . .
C8 C 0.62022(19) 0.15717(19) 0.75672(14) 0.0227(5) Uani 1 1 d . . . . .
H8 H 0.6821 0.1158 0.7577 0.027 Uiso 1 1 calc R . . . .
C12 C 0.48099(17) 0.26493(18) 0.68256(13) 0.0175(4) Uani 1 1 d . . . . .
C10 C 0.4889(2) 0.2325(2) 0.82434(14) 0.0280(5) Uani 1 1 d . . . . .
H10 H 0.4596 0.2432 0.8712 0.034 Uiso 1 1 calc R . . . .
C4 C 0.69798(18) 0.0526(2) 0.61003(14) 0.0225(5) Uani 1 1 d . . . . .
H4 H 0.7511 0.0618 0.6582 0.027 Uiso 1 1 calc R . . . .
C7 C 0.57303(17) 0.20286(18) 0.68559(13) 0.0185(4) Uani 1 1 d . . . . .
C21 C 0.08110(18) 0.2266(2) 0.56808(15) 0.0270(5) Uani 1 1 d . . . . .
H21 H 0.0092 0.2067 0.5602 0.032 Uiso 1 1 calc R . . . .
C9 C 0.5782(2) 0.1714(2) 0.82552(14) 0.0275(5) Uani 1 1 d . . . . .
H9 H 0.6106 0.1394 0.8731 0.033 Uiso 1 1 calc R . . . .
C35 C 0.51211(18) 0.49531(19) 0.67204(13) 0.0209(5) Uani 1 1 d . . . . .
H35 H 0.5466 0.4462 0.7093 0.025 Uiso 1 1 calc R . . . .
C1 C 0.73902(17) 0.27968(19) 0.60886(13) 0.0203(4) Uani 1 1 d . . . . .
H1 H 0.7086 0.3476 0.6259 0.024 Uiso 1 1 calc R . . . .
C13 C 0.27604(19) 0.1289(2) 0.38013(15) 0.0261(5) Uani 1 1 d . . . . .
H13 H 0.2099 0.0880 0.3819 0.031 Uiso 1 1 calc R . . . .
C20 C 0.15102(18) 0.1788(2) 0.52466(14) 0.0236(5) Uani 1 1 d . . . . .
H20 H 0.1260 0.1259 0.4869 0.028 Uiso 1 1 calc R . . . .
C11 C 0.44218(19) 0.2782(2) 0.75426(13) 0.0238(5) Uani 1 1 d . . . . .
H11 H 0.3811 0.3204 0.7546 0.029 Uiso 1 1 calc R . . . .
C24 C 0.29551(17) 0.28728(18) 0.58908(13) 0.0177(4) Uani 1 1 d . . . . .
C19 C 0.25750(17) 0.20663(18) 0.53520(13) 0.0181(4) Uani 1 1 d . . . . .
C22 C 0.1177(2) 0.3035(2) 0.62279(16) 0.0264(5) Uani 1 1 d . . . . .
H22 H 0.0714 0.3359 0.6539 0.032 Uiso 1 1 calc R . . . .
C34 C 0.54233(19) 0.6019(2) 0.67857(14) 0.0258(5) Uani 1 1 d . . . . .
H34 H 0.5965 0.6236 0.7191 0.031 Uiso 1 1 calc R . . . .
C26 C 0.2129(2) 0.5696(2) 0.32953(15) 0.0316(6) Uani 1 1 d . . . . .
H26A H 0.2206 0.4950 0.3144 0.047 Uiso 1 1 calc GR . . . .
H26B H 0.2231 0.6162 0.2856 0.047 Uiso 1 1 calc GR . . . .
H26C H 0.1425 0.5808 0.3429 0.047 Uiso 1 1 calc GR . . . .
C3 C 0.78170(18) 0.3079(2) 0.53276(14) 0.0236(5) Uani 1 1 d . . . . .
H3A H 0.8292 0.2514 0.5205 0.035 Uiso 1 1 calc GR . . . .
H3B H 0.8199 0.3756 0.5397 0.035 Uiso 1 1 calc GR . . . .
H3C H 0.7232 0.3146 0.4895 0.035 Uiso 1 1 calc GR . . . .
C5 C 0.6274(2) -0.0405(2) 0.62415(16) 0.0278(5) Uani 1 1 d . . . . .
H5A H 0.5942 -0.0260 0.6706 0.042 Uiso 1 1 calc GR . . . .
H5B H 0.6695 -0.1058 0.6326 0.042 Uiso 1 1 calc GR . . . .
H5C H 0.5732 -0.0498 0.5782 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.2947(2) 0.5959(2) 0.40067(14) 0.0253(5) Uani 1 1 d . . . . .
H25 H 0.2817 0.6691 0.4203 0.030 Uiso 1 1 calc R . . . .
C23 C 0.22241(18) 0.33327(19) 0.63217(14) 0.0212(5) Uani 1 1 d . . . . .
H23 H 0.2459 0.3872 0.6694 0.025 Uiso 1 1 calc R . . . .
C15 C 0.2484(2) 0.2399(2) 0.34802(15) 0.0342(6) Uani 1 1 d . . . . .
H15A H 0.2055 0.2765 0.3822 0.051 Uiso 1 1 calc GR . . . .
H15B H 0.2089 0.2342 0.2949 0.051 Uiso 1 1 calc GR . . . .
H15C H 0.3129 0.2806 0.3463 0.051 Uiso 1 1 calc GR . . . .
C2 C 0.83081(18) 0.2538(2) 0.67382(14) 0.0265(5) Uani 1 1 d . . . . .
H2A H 0.8037 0.2375 0.7227 0.040 Uiso 1 1 calc GR . . . .
H2B H 0.8780 0.3154 0.6821 0.040 Uiso 1 1 calc GR . . . .
H2C H 0.8693 0.1920 0.6581 0.040 Uiso 1 1 calc GR . . . .
C27 C 0.4044(2) 0.5907(2) 0.37751(16) 0.0322(6) Uani 1 1 d . . . . .
H27A H 0.4558 0.6175 0.4209 0.048 Uiso 1 1 calc GR . . . .
H27B H 0.4066 0.6347 0.3307 0.048 Uiso 1 1 calc GR . . . .
H27C H 0.4211 0.5167 0.3661 0.048 Uiso 1 1 calc GR . . . .
C28 C 0.1594(2) 0.5424(2) 0.51739(15) 0.0271(5) Uani 1 1 d . . . . .
H28 H 0.1669 0.5157 0.5727 0.033 Uiso 1 1 calc R . . . .
C14 C 0.3409(2) 0.0714(3) 0.3256(2) 0.0554(10) Uani 1 1 d . . . . .
H14A H 0.4061 0.1108 0.3238 0.083 Uiso 1 1 calc GR . . . .
H14B H 0.3006 0.0675 0.2726 0.083 Uiso 1 1 calc GR . . . .
H14C H 0.3575 -0.0008 0.3453 0.083 Uiso 1 1 calc GR . . . .
C6 C 0.7568(2) 0.0250(2) 0.54141(16) 0.0300(6) Uani 1 1 d . . . . .
H6A H 0.7062 0.0126 0.4938 0.045 Uiso 1 1 calc GR . . . .
H6B H 0.7988 -0.0395 0.5542 0.045 Uiso 1 1 calc GR . . . .
H6C H 0.8031 0.0844 0.5324 0.045 Uiso 1 1 calc GR . . . .
C36 C 0.43321(17) 0.45597(18) 0.61336(12) 0.0169(4) Uani 1 1 d . . . . .
C31 C 0.38256(18) 0.53450(18) 0.56064(13) 0.0188(4) Uani 1 1 d . . . . .
C30 C 0.1423(2) 0.6625(2) 0.52276(18) 0.0366(6) Uani 1 1 d . . . . .
H30A H 0.2043 0.6953 0.5535 0.055 Uiso 1 1 calc GR . . . .
H30B H 0.0808 0.6761 0.5485 0.055 Uiso 1 1 calc GR . . . .
H30C H 0.1309 0.6932 0.4698 0.055 Uiso 1 1 calc GR . . . .
C32 C 0.4142(2) 0.64183(19) 0.56792(15) 0.0254(5) Uani 1 1 d . . . . .
H32 H 0.3801 0.6926 0.5318 0.031 Uiso 1 1 calc R . . . .
C39 C 0.5844(3) -0.0146(3) 0.2013(2) 0.0473(8) Uani 1 1 d . . . . .
H39A H 0.5966 -0.0230 0.1462 0.057 Uiso 1 1 calc R . . . .
H39B H 0.5157 -0.0469 0.2064 0.057 Uiso 1 1 calc R . . . .
C33 C 0.4936(2) 0.6761(2) 0.62612(16) 0.0287(5) Uani 1 1 d . . . . .
H33 H 0.5140 0.7490 0.6297 0.034 Uiso 1 1 calc R . . . .
C40 C 0.5061(3) 0.1527(3) 0.1722(2) 0.0545(9) Uani 1 1 d . . . . .
H40A H 0.4368 0.1241 0.1776 0.082 Uiso 1 1 calc GR . . . .
H40B H 0.5176 0.1463 0.1174 0.082 Uiso 1 1 calc GR . . . .
H40C H 0.5098 0.2280 0.1878 0.082 Uiso 1 1 calc GR . . . .
C41 C 0.9278(3) 0.0309(3) 0.3619(2) 0.0517(9) Uani 1 1 d . . . . .
H41A H 0.8871 -0.0209 0.3875 0.078 Uiso 1 1 calc GR . . . .
H41B H 1.0007 0.0309 0.3883 0.078 Uiso 1 1 calc GR . . . .
H41C H 0.9258 0.0114 0.3066 0.078 Uiso 1 1 calc GR . . . .
C38 C 0.6709(3) -0.0695(3) 0.2564(2) 0.0501(8) Uani 1 1 d . . . . .
H38A H 0.6727 -0.1458 0.2418 0.060 Uiso 1 1 calc R . . . .
H38B H 0.7390 -0.0375 0.2493 0.060 Uiso 1 1 calc R . . . .
B1 B 0.41758(19) 0.3249(2) 0.60537(14) 0.0166(5) Uani 1 1 d . . . . .
C42 C 0.9377(2) 0.2117(3) 0.3277(2) 0.0421(7) Uani 1 1 d . . . . .
C29 C 0.0609(2) 0.4881(3) 0.4743(2) 0.0397(7) Uani 1 1 d . . . . .
H29A H 0.0417 0.5207 0.4224 0.060 Uiso 1 1 calc GR . . . .
H29B H 0.0031 0.4967 0.5048 0.060 Uiso 1 1 calc GR . . . .
H29C H 0.0749 0.4119 0.4681 0.060 Uiso 1 1 calc GR . . . .
C46 C 0.7863(3) 0.6795(3) 0.5291(2) 0.0501(9) Uani 1 1 d . . . . .
H46A H 0.8534 0.7155 0.5489 0.060 Uiso 1 1 calc R . . . .
H46B H 0.7282 0.7270 0.5386 0.060 Uiso 1 1 calc R . . . .
C45 C 0.8187(3) 0.5897(3) 0.6508(2) 0.0550(9) Uani 1 1 d . . . . .
H45A H 0.7896 0.6534 0.6724 0.083 Uiso 1 1 calc GR . . . .
H45B H 0.8954 0.5948 0.6582 0.083 Uiso 1 1 calc GR . . . .
H45C H 0.7980 0.5262 0.6779 0.083 Uiso 1 1 calc GR . . . .
C16A C 0.3515(5) -0.0026(5) 0.5246(4) 0.0221(12) Uani 0.586(8) 1 d . U P A 1
H16A H 0.4158 -0.0391 0.5117 0.026 Uiso 0.586(8) 1 calc R . P A 1
C43 C 0.8932(2) 0.3185(3) 0.34089(18) 0.0377(7) Uani 1 1 d . . . . .
H43A H 0.9067 0.3348 0.3978 0.045 Uiso 1 1 calc R . . . .
H43B H 0.9301 0.3729 0.3135 0.045 Uiso 1 1 calc R . . . .
C17A C 0.3618(8) 0.0016(9) 0.6138(6) 0.0247(16) Uani 0.586(8) 1 d . U P A 1
H17A H 0.4185 0.0507 0.6344 0.037 Uiso 0.586(8) 1 calc GR . P A 1
H17B H 0.3778 -0.0698 0.6355 0.037 Uiso 0.586(8) 1 calc GR . P A 1
H17C H 0.2958 0.0267 0.6290 0.037 Uiso 0.586(8) 1 calc GR . P A 1
C44 C 0.7575(3) 0.3363(3) 0.2322(2) 0.0453(7) Uani 1 1 d . . . . .
H44A H 0.7732 0.2692 0.2071 0.068 Uiso 1 1 calc GR . . . .
H44B H 0.7983 0.3942 0.2134 0.068 Uiso 1 1 calc GR . . . .
H44C H 0.6825 0.3521 0.2189 0.068 Uiso 1 1 calc GR . . . .
C47 C 0.7797(3) 0.6583(3) 0.4434(2) 0.0528(9) Uani 1 1 d . . . . .
H47A H 0.7865 0.7262 0.4152 0.063 Uiso 1 1 calc R . . . .
H47B H 0.8379 0.6108 0.4340 0.063 Uiso 1 1 calc R . . . .
C48 C 0.6757(3) 0.5802(3) 0.3332(2) 0.0542(9) Uani 1 1 d . . . . .
H48A H 0.7325 0.5306 0.3267 0.081 Uiso 1 1 calc GR . . . .
H48B H 0.6814 0.6441 0.3013 0.081 Uiso 1 1 calc GR . . . .
H48C H 0.6079 0.5456 0.3162 0.081 Uiso 1 1 calc GR . . . .
C37 C 0.5797(3) -0.1292(3) 0.3591(3) 0.0577(10) Uani 1 1 d . . . . .
H37A H 0.5774 -0.1201 0.4154 0.087 Uiso 1 1 calc GR . . . .
H37B H 0.5957 -0.2038 0.3485 0.087 Uiso 1 1 calc GR . . . .
H37C H 0.5115 -0.1100 0.3291 0.087 Uiso 1 1 calc GR . . . .
C18A C 0.2574(4) -0.0731(3) 0.4918(3) 0.0359(14) Uani 0.586(8) 1 d . U P A 1
H18A H 0.1925 -0.0397 0.5029 0.054 Uiso 0.586(8) 1 calc GR . P A 1
H18B H 0.2652 -0.1435 0.5168 0.054 Uiso 0.586(8) 1 calc GR . P A 1
H18C H 0.2545 -0.0810 0.4349 0.054 Uiso 0.586(8) 1 calc GR . P A 1
C18B C 0.3691(7) -0.0886(6) 0.4682(5) 0.045(2) Uani 0.414(8) 1 d . U P A 2
H18D H 0.3337 -0.0977 0.4141 0.068 Uiso 0.414(8) 1 calc GR . P A 2
H18E H 0.3680 -0.1563 0.4966 0.068 Uiso 0.414(8) 1 calc GR . P A 2
H18F H 0.4419 -0.0667 0.4677 0.068 Uiso 0.414(8) 1 calc GR . P A 2
C16B C 0.3121(8) -0.0028(8) 0.5094(6) 0.0253(18) Uani 0.414(8) 1 d . U P A 2
H16B H 0.2348 -0.0114 0.4931 0.030 Uiso 0.414(8) 1 calc R . P A 2
C17B C 0.3362(13) -0.0120(15) 0.5974(9) 0.036(3) Uani 0.414(8) 1 d . U P A 2
H17D H 0.4097 0.0072 0.6148 0.054 Uiso 0.414(8) 1 calc GR . P A 2
H17E H 0.3241 -0.0856 0.6131 0.054 Uiso 0.414(8) 1 calc GR . P A 2
H17F H 0.2906 0.0364 0.6215 0.054 Uiso 0.414(8) 1 calc GR . P A 2
H1A H 0.4552(19) 0.3131(19) 0.5424(15) 0.011(6) Uiso 1 1 d . . . . .
H42A H 1.010(4) 0.207(4) 0.349(3) 0.081(14) Uiso 1 1 d . . . . .
H42B H 0.923(3) 0.193(3) 0.268(2) 0.051(10) Uiso 1 1 d . . . . .
H H 0.533(3) 0.117(3) 0.464(2) 0.059(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.1470(6) . ?
Fe1 P2 2.1506(6) . ?
Fe1 N1 1.7429(19) . ?
Fe1 H1A 1.69(2) . ?
Fe1 H 1.37(4) . ?
K2 N1 2.861(2) . ?
K2 O6 2.6806(19) . ?
K2 O5 2.826(2) . ?
K2 N2 3.008(2) . ?
K2 C35 3.220(2) . ?
K2 C34 3.540(2) . ?
K2 C36 3.000(2) . ?
K2 C31 3.117(2) . ?
K2 C32 3.424(3) . ?
K2 H1A 2.84(2) . ?
K1 O2 2.680(2) . ?
K1 N1 2.8000(19) . ?
K1 O4 2.774(2) . ?
K1 O1 2.799(2) . ?
K1 O3 2.748(2) . ?
K1 N2 2.927(2) . ?
K1 H 2.69(4) . ?
P1 C4 1.885(2) . ?
P1 C7 1.853(2) . ?
P1 C1 1.913(2) . ?
P2 C13 1.878(3) . ?
P2 C19 1.841(2) . ?
P2 C16A 1.902(6) . ?
P2 C16B 1.910(9) . ?
P3 C25 1.871(2) . ?
P3 C28 1.879(3) . ?
P3 C31 1.851(2) . ?
O2 C39 1.409(4) . ?
O2 C40 1.421(4) . ?
N1 N2 1.169(3) . ?
O4 C43 1.417(4) . ?
O4 C44 1.409(4) . ?
O1 C38 1.407(4) . ?
O1 C37 1.426(4) . ?
O3 C41 1.412(4) . ?
O3 C42 1.423(4) . ?
O6 C47 1.404(4) . ?
O6 C48 1.439(4) . ?
O5 C46 1.415(4) . ?
O5 C45 1.418(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.404(3) . ?
C8 C9 1.386(3) . ?
C12 C7 1.414(3) . ?
C12 C11 1.410(3) . ?
C12 B1 1.634(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.381(4) . ?
C10 C11 1.388(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.522(4) . ?
C4 C6 1.537(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.391(4) . ?
C21 C22 1.380(4) . ?
C9 H9 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.391(3) . ?
C35 C36 1.410(3) . ?
C1 H1 1.0000 . ?
C1 C3 1.536(3) . ?
C1 C2 1.535(3) . ?
C13 H13 1.0000 . ?
C13 C15 1.519(4) . ?
C13 C14 1.529(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.402(3) . ?
C11 H11 0.9500 . ?
C24 C19 1.409(3) . ?
C24 C23 1.408(3) . ?
C24 B1 1.627(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.380(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.527(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C27 1.527(4) . ?
C23 H23 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C30 1.526(4) . ?
C28 C29 1.531(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C36 C31 1.428(3) . ?
C36 B1 1.659(3) . ?
C31 C32 1.406(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.389(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.516(5) . ?
C33 H33 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
B1 H1A 1.26(2) . ?
C42 C43 1.488(5) . ?
C42 H42A 0.95(5) . ?
C42 H42B 1.05(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.489(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C16A H16A 1.0000 . ?
C16A C17A 1.522(11) . ?
C16A C18A 1.538(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C18B C16B 1.535(13) . ?
C16B H16B 1.0000 . ?
C16B C17B 1.503(17) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 P2 122.55(3) . . ?
P1 Fe1 H1A 91.1(8) . . ?
P1 Fe1 H 86.1(16) . . ?
P2 Fe1 H1A 88.5(8) . . ?
P2 Fe1 H 84.0(16) . . ?
N1 Fe1 P1 124.04(7) . . ?
N1 Fe1 P2 113.30(7) . . ?
N1 Fe1 H1A 93.6(8) . . ?
N1 Fe1 H 96.8(16) . . ?
H1A Fe1 H 169.0(18) . . ?
N1 K2 N2 22.81(6) . . ?
N1 K2 C35 115.49(6) . . ?
N1 K2 C34 137.48(6) . . ?
N1 K2 C36 94.41(6) . . ?
N1 K2 C31 97.41(6) . . ?
N1 K2 C32 118.69(6) . . ?
N1 K2 H1A 52.1(5) . . ?
O6 K2 N1 108.99(6) . . ?
O6 K2 O5 60.79(7) . . ?
O6 K2 N2 86.80(6) . . ?
O6 K2 C35 133.93(7) . . ?
O6 K2 C34 110.79(6) . . ?
O6 K2 C36 143.80(7) . . ?
O6 K2 C31 119.77(6) . . ?
O6 K2 C32 99.47(6) . . ?
O6 K2 H1A 157.6(5) . . ?
O5 K2 N1 142.21(6) . . ?
O5 K2 N2 133.54(7) . . ?
O5 K2 C35 89.07(6) . . ?
O5 K2 C34 73.14(6) . . ?
O5 K2 C36 114.68(6) . . ?
O5 K2 C31 119.56(6) . . ?
O5 K2 C32 99.09(6) . . ?
O5 K2 H1A 141.0(5) . . ?
N2 K2 C35 135.28(6) . . ?
N2 K2 C34 153.28(6) . . ?
N2 K2 C31 104.93(6) . . ?
N2 K2 C32 119.67(6) . . ?
N2 K2 H1A 72.8(5) . . ?
C35 K2 C34 23.14(6) . . ?
C35 K2 C32 48.55(6) . . ?
C35 K2 H1A 63.4(5) . . ?
C34 K2 H1A 85.7(5) . . ?
C36 K2 N2 111.01(6) . . ?
C36 K2 C35 25.90(6) . . ?
C36 K2 C34 43.44(6) . . ?
C36 K2 C31 26.91(6) . . ?
C36 K2 C32 44.38(6) . . ?
C36 K2 H1A 44.4(5) . . ?
C31 K2 C35 44.40(6) . . ?
C31 K2 C34 49.17(6) . . ?
C31 K2 C32 24.24(6) . . ?
C31 K2 H1A 59.4(5) . . ?
C32 K2 C34 39.91(6) . . ?
C32 K2 H1A 83.3(5) . . ?
O2 K1 N1 103.60(7) . . ?
O2 K1 O4 95.91(7) . . ?
O2 K1 O1 62.48(7) . . ?
O2 K1 O3 104.96(7) . . ?
O2 K1 N2 91.78(7) . . ?
O2 K1 H 107.3(8) . . ?
N1 K1 N2 23.42(6) . . ?
N1 K1 H 50.4(8) . . ?
O4 K1 N1 93.29(6) . . ?
O4 K1 O1 135.68(7) . . ?
O4 K1 N2 74.30(6) . . ?
O4 K1 H 140.1(8) . . ?
O1 K1 N1 127.92(7) . . ?
O1 K1 N2 138.81(7) . . ?
O1 K1 H 84.2(8) . . ?
O3 K1 N1 143.46(6) . . ?
O3 K1 O4 61.58(6) . . ?
O3 K1 O1 85.86(7) . . ?
O3 K1 N2 133.84(7) . . ?
O3 K1 H 136.7(8) . . ?
N2 K1 H 73.0(8) . . ?
C4 P1 Fe1 124.86(8) . . ?
C4 P1 C1 99.34(11) . . ?
C7 P1 Fe1 110.54(7) . . ?
C7 P1 C4 102.25(10) . . ?
C7 P1 C1 98.22(10) . . ?
C1 P1 Fe1 117.57(8) . . ?
C13 P2 Fe1 116.63(8) . . ?
C13 P2 C16A 106.0(2) . . ?
C13 P2 C16B 93.3(3) . . ?
C19 P2 Fe1 114.09(8) . . ?
C19 P2 C13 101.72(11) . . ?
C19 P2 C16A 101.9(2) . . ?
C19 P2 C16B 95.2(3) . . ?
C16A P2 Fe1 114.7(2) . . ?
C16B P2 Fe1 130.5(3) . . ?
C25 P3 C28 102.81(11) . . ?
C31 P3 C25 103.25(11) . . ?
C31 P3 C28 100.29(11) . . ?
C39 O2 K1 119.98(18) . . ?
C39 O2 C40 112.2(2) . . ?
C40 O2 K1 124.1(2) . . ?
Fe1 N1 K2 95.31(8) . . ?
Fe1 N1 K1 94.05(8) . . ?
K1 N1 K2 116.94(7) . . ?
N2 N1 Fe1 178.4(2) . . ?
N2 N1 K2 85.68(16) . . ?
N2 N1 K1 84.41(15) . . ?
C43 O4 K1 112.46(17) . . ?
C44 O4 K1 108.81(18) . . ?
C44 O4 C43 114.1(2) . . ?
C38 O1 K1 103.09(19) . . ?
C38 O1 C37 114.7(3) . . ?
C37 O1 K1 124.1(2) . . ?
C41 O3 K1 120.22(19) . . ?
C41 O3 C42 112.0(3) . . ?
C42 O3 K1 118.05(17) . . ?
C47 O6 K2 120.19(19) . . ?
C47 O6 C48 112.5(3) . . ?
C48 O6 K2 115.30(19) . . ?
C46 O5 K2 109.24(18) . . ?
C46 O5 C45 112.7(3) . . ?
C45 O5 K2 124.97(18) . . ?
K1 N2 K2 108.77(8) . . ?
N1 N2 K2 71.52(15) . . ?
N1 N2 K1 72.16(14) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C9 C8 C7 121.2(2) . . ?
C7 C12 B1 126.70(19) . . ?
C11 C12 C7 116.1(2) . . ?
C11 C12 B1 117.2(2) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
P1 C4 H4 107.9 . . ?
C5 C4 P1 112.74(16) . . ?
C5 C4 H4 107.9 . . ?
C5 C4 C6 109.1(2) . . ?
C6 C4 P1 111.19(17) . . ?
C6 C4 H4 107.9 . . ?
C8 C7 P1 122.64(17) . . ?
C8 C7 C12 120.5(2) . . ?
C12 C7 P1 116.81(16) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C22 C21 C20 119.0(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 H9 120.3 . . ?
K2 C35 H35 111.5 . . ?
C34 C35 K2 91.44(14) . . ?
C34 C35 H35 118.1 . . ?
C34 C35 C36 123.8(2) . . ?
C36 C35 K2 68.32(12) . . ?
C36 C35 H35 118.1 . . ?
P1 C1 H1 105.1 . . ?
C3 C1 P1 112.62(16) . . ?
C3 C1 H1 105.1 . . ?
C2 C1 P1 118.23(17) . . ?
C2 C1 H1 105.1 . . ?
C2 C1 C3 109.47(18) . . ?
P2 C13 H13 109.0 . . ?
C15 C13 P2 110.34(17) . . ?
C15 C13 H13 109.0 . . ?
C15 C13 C14 109.2(3) . . ?
C14 C13 P2 110.3(2) . . ?
C14 C13 H13 109.0 . . ?
C21 C20 H20 119.2 . . ?
C21 C20 C19 121.7(2) . . ?
C19 C20 H20 119.2 . . ?
C12 C11 H11 118.4 . . ?
C10 C11 C12 123.2(2) . . ?
C10 C11 H11 118.4 . . ?
C19 C24 B1 123.57(19) . . ?
C23 C24 C19 116.5(2) . . ?
C23 C24 B1 119.9(2) . . ?
C20 C19 P2 121.63(18) . . ?
C20 C19 C24 120.0(2) . . ?
C24 C19 P2 118.31(16) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
K2 C34 H34 122.6 . . ?
C35 C34 K2 65.42(13) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 K2 82.97(15) . . ?
C33 C34 C35 120.0(2) . . ?
C33 C34 H34 120.0 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P3 C25 H25 109.7 . . ?
C26 C25 P3 107.20(18) . . ?
C26 C25 H25 109.7 . . ?
C27 C25 P3 110.87(17) . . ?
C27 C25 C26 109.7(2) . . ?
C27 C25 H25 109.7 . . ?
C24 C23 H23 118.4 . . ?
C22 C23 C24 123.1(2) . . ?
C22 C23 H23 118.4 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P3 C28 H28 105.5 . . ?
C30 C28 P3 117.82(19) . . ?
C30 C28 H28 105.5 . . ?
C30 C28 C29 110.6(2) . . ?
C29 C28 P3 111.0(2) . . ?
C29 C28 H28 105.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C35 C36 K2 85.78(13) . . ?
C35 C36 C31 115.2(2) . . ?
C35 C36 B1 118.1(2) . . ?
C31 C36 K2 81.11(12) . . ?
C31 C36 B1 126.29(19) . . ?
B1 C36 K2 96.37(12) . . ?
P3 C31 K2 104.99(9) . . ?
C36 C31 K2 71.97(12) . . ?
C36 C31 P3 120.50(16) . . ?
C32 C31 K2 90.20(14) . . ?
C32 C31 P3 119.14(18) . . ?
C32 C31 C36 120.3(2) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
K2 C32 H32 118.2 . . ?
C31 C32 K2 65.56(13) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 K2 87.50(16) . . ?
C33 C32 C31 122.2(2) . . ?
C33 C32 H32 118.9 . . ?
O2 C39 H39A 110.1 . . ?
O2 C39 H39B 110.1 . . ?
O2 C39 C38 108.1(3) . . ?
H39A C39 H39B 108.4 . . ?
C38 C39 H39A 110.1 . . ?
C38 C39 H39B 110.1 . . ?
C34 C33 C32 118.5(2) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C38 C39 113.7(3) . . ?
O1 C38 H38A 108.8 . . ?
O1 C38 H38B 108.8 . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C12 B1 C36 110.39(18) . . ?
C12 B1 H1A 115.8(11) . . ?
C24 B1 C12 111.09(18) . . ?
C24 B1 C36 113.81(18) . . ?
C24 B1 H1A 107.8(11) . . ?
C36 B1 H1A 97.4(11) . . ?
O3 C42 C43 108.8(2) . . ?
O3 C42 H42A 107(3) . . ?
O3 C42 H42B 107(2) . . ?
C43 C42 H42A 112(3) . . ?
C43 C42 H42B 110(2) . . ?
H42A C42 H42B 113(4) . . ?
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 C46 H46A 109.8 . . ?
O5 C46 H46B 109.8 . . ?
O5 C46 C47 109.4(3) . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 H46A 109.8 . . ?
C47 C46 H46B 109.8 . . ?
O5 C45 H45A 109.5 . . ?
O5 C45 H45B 109.5 . . ?
O5 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P2 C16A H16A 106.9 . . ?
C17A C16A P2 110.5(6) . . ?
C17A C16A H16A 106.9 . . ?
C17A C16A C18A 109.5(5) . . ?
C18A C16A P2 115.8(4) . . ?
C18A C16A H16A 106.9 . . ?
O4 C43 C42 113.7(3) . . ?
O4 C43 H43A 108.8 . . ?
O4 C43 H43B 108.8 . . ?
C42 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
O4 C44 H44A 109.5 . . ?
O4 C44 H44B 109.5 . . ?
O4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O6 C47 C46 110.0(3) . . ?
O6 C47 H47A 109.7 . . ?
O6 C47 H47B 109.7 . . ?
C46 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
O6 C48 H48A 109.5 . . ?
O6 C48 H48B 109.5 . . ?
O6 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
P2 C16B H16B 108.7 . . ?
C18B C16B P2 111.6(6) . . ?
C18B C16B H16B 108.7 . . ?
C17B C16B P2 107.2(8) . . ?
C17B C16B C18B 111.8(10) . . ?
C17B C16B H16B 108.7 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?

_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_Complex4
_database_code_depnum_ccdc_archive 'CCDC 1846406'
_audit_update_record             
;
2018-05-30 deposited with the CCDC.
2018-06-27 downloaded from the CCDC.
;
_audit_creation_date             2017-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H55 B Fe N2 P3, C28 H40 K O10'
_chemical_formula_sum            'C64 H95 B Fe K N2 O10 P3'
_chemical_formula_weight         1251.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.3464(4)
_cell_length_b                   35.5398(14)
_cell_length_c                   15.8541(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.8390(10)
_cell_angle_gamma                90
_cell_volume                     6392.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.27
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.7038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0615 before and 0.0532 after correction. The Ratio of minimum to maximum transmission is 0.9419. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            181071
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.142
_diffrn_reflns_theta_min         2.130
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19008
_reflns_number_total             24375
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         24375
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+2.3710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0872
_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. Rigid body (RIGU) restrains
 C33B, C33A, C31B, C31A, C32B, C32A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23B, C23A, C22B, C22A, C24A, C24B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O10B, O9B, O6B, O7A, O8A, C61A, C62A, C60A, C63A, C51A, C64A, C56A, C59A,
 C58A, C57A, C52A, C55A, C54A, C53A, C56B, C51B, C52B, C53B, C54B, C55B, O7B,
 C57B, C58B, O8B, C58B, C60B, C62B, C63B, C64B, O6A, O10A, C61B, O9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(O10B)=Sof(O9B)=Sof(O6B)=Sof(C56B)=Sof(C51B)=Sof(C52B)=Sof(H52B)=Sof(C53B)=
 Sof(H53B)=Sof(C54B)=Sof(H54B)=Sof(C55B)=Sof(H55B)=Sof(O7B)=Sof(C57B)=Sof(H57C)=
 Sof(H57D)=Sof(C58B)=Sof(H58C)=Sof(H58D)=Sof(O8B)=Sof(C59B)=Sof(H59C)=Sof(H59D)=
 Sof(C60B)=Sof(H60C)=Sof(H60D)=Sof(C62B)=Sof(H62C)=Sof(H62D)=Sof(C63B)=
 Sof(H63C)=Sof(H63D)=Sof(C64B)=Sof(H64C)=Sof(H64D)=Sof(C61B)=Sof(H61C)=
 Sof(H61D)=1-FVAR(1)
 Sof(O7A)=Sof(O8A)=Sof(C61A)=Sof(H61A)=Sof(H61B)=Sof(C62A)=Sof(H62A)=Sof(H62B)=
 Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(C51A)=
 Sof(C64A)=Sof(H64A)=Sof(H64B)=Sof(C56A)=Sof(C59A)=Sof(H59A)=Sof(H59B)=
 Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(C57A)=Sof(H57A)=Sof(H57B)=Sof(C52A)=
 Sof(H52A)=Sof(C55A)=Sof(H55A)=Sof(C54A)=Sof(H54A)=Sof(C53A)=Sof(H53A)=Sof(O6A)=
 Sof(O10A)=Sof(O9A)=FVAR(1)
 Sof(C22B)=Sof(H22B)=Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C23B)=
 Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(2)
 Sof(C31A)=Sof(H31A)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C22A)=Sof(H22A)=Sof(C33A)=Sof(H33A)=
 Sof(H33B)=Sof(H33C)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C34(H34), C10(H10), C7(H7), C31A(H31A), C22A(H22A), C22B(H22B),
 C31B(H31B)
4.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C43(H43A,H43B), C61A(H61A,H61B), C62A(H62A,H62B), C38(H38A,
 H38B), C60A(H60A,H60B), C63A(H63A,H63B), C42(H42A,H42B), C64A(H64A,H64B),
 C37(H37A,H37B), C41(H41A,H41B), C59A(H59A,H59B), C58A(H58A,H58B), C40(H40A,
 H40B), C39(H39A,H39B), C57A(H57A,H57B), C57B(H57C,H57D), C58B(H58C,H58D),
 C59B(H59C,H59D), C60B(H60C,H60D), C62B(H62C,H62D), C63B(H63C,H63D), C64B(H64C,
 H64D), C61B(H61C,H61D)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C27(H27), C28(H28), C26(H26), C15(H15), C4(H4), C5(H5), C16(H16),
 C14(H14), C29(H29), C17(H17), C3(H3), C46(H46), C47(H47), C49(H49), C48(H48),
 C52A(H52A), C55A(H55A), C54A(H54A), C53A(H53A), C52B(H52B), C53B(H53B),
 C54B(H54B), C55B(H55B)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C),
 C11(H11A,H11B,H11C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C23A(H23A,H23B,
 H23C), C21(H21A,H21B,H21C), C32A(H32A,H32B,H32C), C33A(H33A,H33B,H33C),
 C24A(H24A,H24B,H24C), C24B(H24D,H24E,H24F), C23B(H23D,H23E,H23F), C33B(H33D,
 H33E,H33F), C32B(H32D,H32E,H32F)
;
_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 0.82704(2) 0.56498(2) 0.23832(2) 0.01161(3) Uani 1 1 d . . . . .
K1 K 0.70959(2) 0.32901(2) 0.22118(2) 0.01386(4) Uani 1 1 d . . . . .
P2 P 0.69840(3) 0.56307(2) 0.34261(2) 0.01197(5) Uani 1 1 d . . . . .
P3 P 0.72286(3) 0.58450(2) 0.12746(2) 0.01209(5) Uani 1 1 d . . . . .
P1 P 0.99999(3) 0.57296(2) 0.29710(2) 0.01250(5) Uani 1 1 d . . . . .
O5 O 0.68228(7) 0.26494(2) 0.33966(5) 0.01540(15) Uani 1 1 d . . . . .
O10B O 0.5940(12) 0.2682(4) 0.1251(11) 0.0140(12) Uani 0.442(15) 1 d . U P A 2
O4 O 0.87125(8) 0.26819(3) 0.23293(6) 0.01972(17) Uani 1 1 d . . . . .
O9B O 0.7961(17) 0.3090(5) 0.0682(13) 0.0184(16) Uani 0.442(15) 1 d . U P A 2
O1 O 0.61047(9) 0.32969(3) 0.38567(6) 0.02165(18) Uani 1 1 d . . . . .
O6B O 0.4715(14) 0.3320(3) 0.1660(13) 0.0245(15) Uani 0.442(15) 1 d . U P A 2
O7A O 0.5610(7) 0.3895(2) 0.1595(5) 0.0214(9) Uani 0.558(15) 1 d . U P A 1
O8A O 0.7986(7) 0.3887(3) 0.1317(6) 0.0215(10) Uani 0.558(15) 1 d . U P A 1
O2 O 0.74075(10) 0.39091(3) 0.33317(6) 0.0258(2) Uani 1 1 d . . . . .
O3 O 0.93654(9) 0.34236(3) 0.29212(6) 0.0264(2) Uani 1 1 d . . . . .
N1 N 0.84084(9) 0.51569(3) 0.21436(6) 0.01692(19) Uani 1 1 d . . . . .
N2 N 0.85459(11) 0.48498(3) 0.19844(8) 0.0246(2) Uani 1 1 d . . . . .
C2 C 1.11490(10) 0.63412(3) 0.38638(8) 0.0171(2) Uani 1 1 d . . . . .
H2 H 1.1836 0.6190 0.3919 0.021 Uiso 1 1 calc R . . . .
C27 C 0.85041(11) 0.68065(4) 0.00959(8) 0.0175(2) Uani 1 1 d . . . . .
H27 H 0.8574 0.6913 -0.0451 0.021 Uiso 1 1 calc R . . . .
C28 C 0.89630(10) 0.69939(3) 0.07963(8) 0.0163(2) Uani 1 1 d . . . . .
H28 H 0.9356 0.7228 0.0729 0.020 Uiso 1 1 calc R . . . .
C25 C 0.78548(10) 0.63044(3) 0.10074(7) 0.01299(19) Uani 1 1 d . . . . .
C26 C 0.79415(11) 0.64622(4) 0.02023(7) 0.0173(2) Uani 1 1 d . . . . .
H26 H 0.7616 0.6334 -0.0273 0.021 Uiso 1 1 calc R . . . .
C15 C 0.45371(11) 0.64962(4) 0.36557(8) 0.0194(2) Uani 1 1 d . . . . .
H15 H 0.3766 0.6539 0.3861 0.023 Uiso 1 1 calc R . . . .
C4 C 1.01167(11) 0.69168(3) 0.41447(7) 0.0173(2) Uani 1 1 d . . . . .
H4 H 1.0081 0.7157 0.4408 0.021 Uiso 1 1 calc R . . . .
C5 C 0.91597(11) 0.67845(3) 0.36761(7) 0.0160(2) Uani 1 1 d . . . . .
H5 H 0.8480 0.6939 0.3619 0.019 Uiso 1 1 calc R . . . .
C16 C 0.51668(11) 0.67883(3) 0.32939(8) 0.0183(2) Uani 1 1 d . . . . .
H16 H 0.4833 0.7033 0.3261 0.022 Uiso 1 1 calc R . . . .
C13 C 0.61765(10) 0.60761(3) 0.34044(7) 0.01267(18) Uani 1 1 d . . . . .
C18 C 0.68249(10) 0.63665(3) 0.30167(7) 0.01182(18) Uani 1 1 d . . . . .
C1 C 1.01668(10) 0.62035(3) 0.34159(7) 0.01290(19) Uani 1 1 d . . . . .
C14 C 0.50464(11) 0.61405(3) 0.37155(7) 0.0169(2) Uani 1 1 d . . . . .
H14 H 0.4624 0.5940 0.3969 0.020 Uiso 1 1 calc R . . . .
C29 C 0.88470(10) 0.68387(3) 0.15982(7) 0.01453(19) Uani 1 1 d . . . . .
H29 H 0.9150 0.6974 0.2071 0.017 Uiso 1 1 calc R . . . .
C17 C 0.62900(10) 0.67222(3) 0.29793(7) 0.0154(2) Uani 1 1 d . . . . .
H17 H 0.6707 0.6925 0.2731 0.019 Uiso 1 1 calc R . . . .
C44 C 0.72219(10) 0.23173(3) 0.29745(7) 0.0154(2) Uani 1 1 d . . . . .
H44A H 0.6813 0.2289 0.2422 0.018 Uiso 1 1 calc R . . . .
H44B H 0.7061 0.2091 0.3319 0.018 Uiso 1 1 calc R . . . .
C6 C 0.91626(10) 0.64284(3) 0.32818(7) 0.01227(18) Uani 1 1 d . . . . .
C19 C 0.73843(11) 0.55980(3) 0.45907(7) 0.0170(2) Uani 1 1 d . . . . .
H19 H 0.7953 0.5385 0.4655 0.020 Uiso 1 1 calc R . . . .
C34 C 0.73872(11) 0.55807(3) 0.02571(7) 0.0166(2) Uani 1 1 d . . . . .
H34 H 0.6943 0.5722 -0.0191 0.020 Uiso 1 1 calc R . . . .
C30 C 0.82980(9) 0.64897(3) 0.17318(7) 0.01165(18) Uani 1 1 d . . . . .
C3 C 1.11291(11) 0.66972(4) 0.42281(8) 0.0188(2) Uani 1 1 d . . . . .
H3 H 1.1798 0.6789 0.4530 0.023 Uiso 1 1 calc R . . . .
C10 C 1.04962(12) 0.54150(3) 0.38797(8) 0.0186(2) Uani 1 1 d . . . . .
H10 H 1.0135 0.5524 0.4397 0.022 Uiso 1 1 calc R . . . .
C45 C 0.56481(10) 0.26684(3) 0.35870(7) 0.0149(2) Uani 1 1 d . . . . .
C7 C 1.13201(11) 0.57117(4) 0.22791(8) 0.0183(2) Uani 1 1 d . . . . .
H7 H 1.2038 0.5737 0.2649 0.022 Uiso 1 1 calc R . . . .
C50 C 0.52544(11) 0.30239(4) 0.38489(7) 0.0185(2) Uani 1 1 d . . . . .
C20 C 0.63690(12) 0.55211(4) 0.51978(8) 0.0227(3) Uani 1 1 d . . . . .
H20A H 0.5779 0.5722 0.5144 0.034 Uiso 1 1 calc GR . . . .
H20B H 0.6676 0.5514 0.5779 0.034 Uiso 1 1 calc GR . . . .
H20C H 0.6004 0.5279 0.5058 0.034 Uiso 1 1 calc GR . . . .
C43 C 0.85228(11) 0.23635(4) 0.28542(8) 0.0190(2) Uani 1 1 d . . . . .
H43A H 0.8923 0.2400 0.3407 0.023 Uiso 1 1 calc R . . . .
H43B H 0.8851 0.2135 0.2588 0.023 Uiso 1 1 calc R . . . .
C31A C 0.5567(8) 0.5985(3) 0.1269(8) 0.0135(9) Uani 0.636(4) 1 d . U P B 1
H31A H 0.5311 0.6004 0.1868 0.016 Uiso 0.636(4) 1 calc R . P B 1
C46 C 0.48715(11) 0.23686(4) 0.35481(7) 0.0199(2) Uani 1 1 d . . . . .
H46 H 0.5134 0.2129 0.3361 0.024 Uiso 1 1 calc R . . . .
C12 C 0.99860(13) 0.50167(4) 0.37914(8) 0.0221(2) Uani 1 1 d . . . . .
H12A H 0.9129 0.5032 0.3714 0.033 Uiso 1 1 calc GR . . . .
H12B H 1.0172 0.4872 0.4302 0.033 Uiso 1 1 calc GR . . . .
H12C H 1.0331 0.4892 0.3302 0.033 Uiso 1 1 calc GR . . . .
C9 C 1.14011(13) 0.53354(4) 0.18133(9) 0.0266(3) Uani 1 1 d . . . . .
H9A H 1.1436 0.5130 0.2224 0.040 Uiso 1 1 calc GR . . . .
H9B H 1.2113 0.5332 0.1471 0.040 Uiso 1 1 calc GR . . . .
H9C H 1.0706 0.5304 0.1446 0.040 Uiso 1 1 calc GR . . . .
C8 C 1.13224(12) 0.60378(4) 0.16523(8) 0.0236(3) Uani 1 1 d . . . . .
H8A H 1.0614 0.6025 0.1292 0.035 Uiso 1 1 calc GR . . . .
H8B H 1.2025 0.6021 0.1302 0.035 Uiso 1 1 calc GR . . . .
H8C H 1.1330 0.6277 0.1961 0.035 Uiso 1 1 calc GR . . . .
C11 C 1.18174(13) 0.53825(4) 0.40774(9) 0.0275(3) Uani 1 1 d . . . . .
H11A H 1.2207 0.5252 0.3614 0.041 Uiso 1 1 calc GR . . . .
H11B H 1.1935 0.5240 0.4601 0.041 Uiso 1 1 calc GR . . . .
H11C H 1.2155 0.5635 0.4144 0.041 Uiso 1 1 calc GR . . . .
C35 C 0.68975(13) 0.51771(4) 0.02778(9) 0.0250(3) Uani 1 1 d . . . . .
H35A H 0.7222 0.5045 0.0771 0.037 Uiso 1 1 calc GR . . . .
H35B H 0.7122 0.5044 -0.0237 0.037 Uiso 1 1 calc GR . . . .
H35C H 0.6036 0.5186 0.0312 0.037 Uiso 1 1 calc GR . . . .
C36 C 0.86757(12) 0.55582(4) -0.00071(9) 0.0258(3) Uani 1 1 d . . . . .
H36A H 0.9023 0.5811 0.0003 0.039 Uiso 1 1 calc GR . . . .
H36B H 0.8718 0.5455 -0.0579 0.039 Uiso 1 1 calc GR . . . .
H36C H 0.9112 0.5395 0.0385 0.039 Uiso 1 1 calc GR . . . .
C61A C 0.7502(11) 0.2845(4) 0.0146(8) 0.0229(15) Uani 0.558(15) 1 d . U P A 1
H61A H 0.8097 0.2732 -0.0229 0.028 Uiso 0.558(15) 1 calc R . P A 1
H61B H 0.6870 0.2954 -0.0213 0.028 Uiso 0.558(15) 1 calc R . P A 1
C47 C 0.36990(12) 0.24184(5) 0.37844(8) 0.0277(3) Uani 1 1 d . . . . .
H47 H 0.3167 0.2212 0.3765 0.033 Uiso 1 1 calc R . . . .
C23A C 0.6334(8) 0.4880(3) 0.3645(7) 0.0202(14) Uani 0.636(4) 1 d . U P B 1
H23A H 0.6883 0.4818 0.3194 0.030 Uiso 0.636(4) 1 calc GR . P B 1
H23B H 0.5715 0.4688 0.3666 0.030 Uiso 0.636(4) 1 calc GR . P B 1
H23C H 0.6761 0.4887 0.4186 0.030 Uiso 0.636(4) 1 calc GR . P B 1
C62A C 0.6999(9) 0.2549(3) 0.0690(6) 0.0215(14) Uani 0.558(15) 1 d . U P A 1
H62A H 0.6638 0.2353 0.0325 0.026 Uiso 0.558(15) 1 calc R . P A 1
H62B H 0.7649 0.2429 0.1016 0.026 Uiso 0.558(15) 1 calc R . P A 1
C38 C 0.68707(14) 0.38938(4) 0.41391(8) 0.0263(3) Uani 1 1 d . . . . .
H38A H 0.6698 0.4152 0.4339 0.032 Uiso 1 1 calc R . . . .
H38B H 0.7412 0.3773 0.4552 0.032 Uiso 1 1 calc R . . . .
C21 C 0.80188(12) 0.59515(4) 0.49053(8) 0.0241(3) Uani 1 1 d . . . . .
H21A H 0.8709 0.5999 0.4556 0.036 Uiso 1 1 calc GR . . . .
H21B H 0.8272 0.5915 0.5493 0.036 Uiso 1 1 calc GR . . . .
H21C H 0.7482 0.6167 0.4868 0.036 Uiso 1 1 calc GR . . . .
C60A C 0.8409(12) 0.3446(3) 0.0184(8) 0.0248(17) Uani 0.558(15) 1 d . U P A 1
H60A H 0.7742 0.3550 -0.0151 0.030 Uiso 0.558(15) 1 calc R . P A 1
H60B H 0.9033 0.3371 -0.0213 0.030 Uiso 0.558(15) 1 calc R . P A 1
C63A C 0.5011(8) 0.2736(3) 0.0834(6) 0.0172(10) Uani 0.558(15) 1 d . U P A 1
H63A H 0.4706 0.2494 0.0615 0.021 Uiso 0.558(15) 1 calc R . P A 1
H63B H 0.5114 0.2910 0.0353 0.021 Uiso 0.558(15) 1 calc R . P A 1
C49 C 0.40841(12) 0.30715(5) 0.40743(9) 0.0271(3) Uani 1 1 d . . . . .
H49 H 0.3809 0.3311 0.4248 0.032 Uiso 1 1 calc R . . . .
C48 C 0.33178(12) 0.27655(5) 0.40441(9) 0.0309(3) Uani 1 1 d . . . . .
H48 H 0.2521 0.2797 0.4205 0.037 Uiso 1 1 calc R . . . .
C42 C 0.98881(12) 0.28244(5) 0.23860(10) 0.0283(3) Uani 1 1 d . . . . .
H42A H 1.0083 0.2952 0.1850 0.034 Uiso 1 1 calc R . . . .
H42B H 1.0443 0.2612 0.2465 0.034 Uiso 1 1 calc R . . . .
C51A C 0.3934(7) 0.35496(17) 0.1874(5) 0.0160(8) Uani 0.558(15) 1 d . U P A 1
C64A C 0.4170(10) 0.2901(2) 0.1457(7) 0.0195(11) Uani 0.558(15) 1 d . U P A 1
H64A H 0.3378 0.2933 0.1196 0.023 Uiso 0.558(15) 1 calc R . P A 1
H64B H 0.4102 0.2735 0.1956 0.023 Uiso 0.558(15) 1 calc R . P A 1
C56A C 0.4460(6) 0.39047(19) 0.1830(5) 0.0189(9) Uani 0.558(15) 1 d . U P A 1
C37 C 0.57545(14) 0.36726(4) 0.40640(8) 0.0244(3) Uani 1 1 d . . . . .
H37A H 0.5325 0.3676 0.4603 0.029 Uiso 1 1 calc R . . . .
H37B H 0.5237 0.3778 0.3615 0.029 Uiso 1 1 calc R . . . .
C41 C 1.00458(12) 0.30973(5) 0.31027(10) 0.0318(3) Uani 1 1 d . . . . .
H41A H 0.9782 0.2981 0.3635 0.038 Uiso 1 1 calc R . . . .
H41B H 1.0888 0.3166 0.3169 0.038 Uiso 1 1 calc R . . . .
C59A C 0.8875(9) 0.3740(3) 0.0765(7) 0.0252(14) Uani 0.558(15) 1 d . U P A 1
H59A H 0.9525 0.3632 0.1111 0.030 Uiso 0.558(15) 1 calc R . P A 1
H59B H 0.9202 0.3949 0.0428 0.030 Uiso 0.558(15) 1 calc R . P A 1
C58A C 0.7246(6) 0.4154(2) 0.0904(5) 0.0246(11) Uani 0.558(15) 1 d . U P A 1
H58A H 0.6947 0.4049 0.0364 0.029 Uiso 0.558(15) 1 calc R . P A 1
H58B H 0.7698 0.4385 0.0782 0.029 Uiso 0.558(15) 1 calc R . P A 1
C40 C 0.94195(14) 0.36968(5) 0.35874(10) 0.0338(3) Uani 1 1 d . . . . .
H40A H 1.0238 0.3789 0.3661 0.041 Uiso 1 1 calc R . . . .
H40B H 0.9173 0.3580 0.4124 0.041 Uiso 1 1 calc R . . . .
C32A C 0.5284(8) 0.63554(18) 0.0839(4) 0.0258(10) Uani 0.636(4) 1 d . U P B 1
H32A H 0.5743 0.6557 0.1107 0.039 Uiso 0.636(4) 1 calc GR . P B 1
H32B H 0.4441 0.6409 0.0892 0.039 Uiso 0.636(4) 1 calc GR . P B 1
H32C H 0.5483 0.6339 0.0241 0.039 Uiso 0.636(4) 1 calc GR . P B 1
C39 C 0.86165(16) 0.40189(4) 0.33678(10) 0.0342(4) Uani 1 1 d . . . . .
H39A H 0.8718 0.4220 0.3795 0.041 Uiso 1 1 calc R . . . .
H39B H 0.8842 0.4123 0.2814 0.041 Uiso 1 1 calc R . . . .
C57A C 0.6233(6) 0.42451(19) 0.1467(5) 0.0236(10) Uani 0.558(15) 1 d . U P A 1
H57A H 0.6523 0.4347 0.2013 0.028 Uiso 0.558(15) 1 calc R . P A 1
H57B H 0.5707 0.4433 0.1197 0.028 Uiso 0.558(15) 1 calc R . P A 1
C52A C 0.2754(5) 0.35220(18) 0.2091(4) 0.0245(9) Uani 0.558(15) 1 d . U P A 1
H52A H 0.2389 0.3282 0.2126 0.029 Uiso 0.558(15) 1 calc R . P A 1
C22A C 0.5782(2) 0.52612(6) 0.34715(17) 0.0146(4) Uani 0.636(4) 1 d . U P B 1
H22A H 0.5245 0.5324 0.3946 0.018 Uiso 0.636(4) 1 calc R . P B 1
C55A C 0.3810(7) 0.42285(15) 0.2013(4) 0.0280(10) Uani 0.558(15) 1 d . U P A 1
H55A H 0.4168 0.4470 0.1993 0.034 Uiso 0.558(15) 1 calc R . P A 1
B1 B 0.81306(11) 0.62818(3) 0.26402(8) 0.0119(2) Uani 1 1 d . . . . .
C33A C 0.4736(2) 0.56885(8) 0.08038(18) 0.0225(5) Uani 0.636(4) 1 d . U P B 1
H33A H 0.4906 0.5687 0.0200 0.034 Uiso 0.636(4) 1 calc GR . P B 1
H33B H 0.3910 0.5758 0.0886 0.034 Uiso 0.636(4) 1 calc GR . P B 1
H33C H 0.4880 0.5437 0.1039 0.034 Uiso 0.636(4) 1 calc GR . P B 1
C54A C 0.2625(7) 0.41908(19) 0.2227(3) 0.0337(11) Uani 0.558(15) 1 d . U P A 1
H54A H 0.2175 0.4409 0.2351 0.040 Uiso 0.558(15) 1 calc R . P A 1
C53A C 0.2108(5) 0.3845(2) 0.2258(3) 0.0323(11) Uani 0.558(15) 1 d . U P A 1
H53A H 0.1298 0.3825 0.2396 0.039 Uiso 0.558(15) 1 calc R . P A 1
C24A C 0.50614(18) 0.52479(6) 0.26567(13) 0.0207(4) Uani 0.636(4) 1 d . U P B 1
H24A H 0.4714 0.5496 0.2547 0.031 Uiso 0.636(4) 1 calc GR . P B 1
H24B H 0.4432 0.5061 0.2709 0.031 Uiso 0.636(4) 1 calc GR . P B 1
H24C H 0.5573 0.5178 0.2189 0.031 Uiso 0.636(4) 1 calc GR . P B 1
C56B C 0.4711(8) 0.3968(3) 0.1790(6) 0.0173(11) Uani 0.442(15) 1 d . U P A 2
C51B C 0.4082(8) 0.3636(3) 0.1865(6) 0.0195(12) Uani 0.442(15) 1 d . U P A 2
C52B C 0.2927(7) 0.3631(3) 0.2127(6) 0.0331(15) Uani 0.442(15) 1 d . U P A 2
H52B H 0.2514 0.3400 0.2182 0.040 Uiso 0.442(15) 1 calc R . P A 2
C53B C 0.2377(7) 0.3974(3) 0.2311(5) 0.0420(17) Uani 0.442(15) 1 d . U P A 2
H53B H 0.1578 0.3980 0.2481 0.050 Uiso 0.442(15) 1 calc R . P A 2
C54B C 0.3006(8) 0.4300(3) 0.2241(4) 0.0397(16) Uani 0.442(15) 1 d . U P A 2
H54B H 0.2632 0.4532 0.2367 0.048 Uiso 0.442(15) 1 calc R . P A 2
C55B C 0.4173(7) 0.4303(2) 0.1993(4) 0.0270(12) Uani 0.442(15) 1 d . U P A 2
H55B H 0.4595 0.4533 0.1963 0.032 Uiso 0.442(15) 1 calc R . P A 2
O7B O 0.5823(8) 0.3931(3) 0.1495(6) 0.0166(9) Uani 0.442(15) 1 d . U P A 2
C57B C 0.6573(7) 0.4251(2) 0.1439(6) 0.0194(11) Uani 0.442(15) 1 d . U P A 2
H57C H 0.6868 0.4324 0.2007 0.023 Uiso 0.442(15) 1 calc R . P A 2
H57D H 0.6136 0.4467 0.1192 0.023 Uiso 0.442(15) 1 calc R . P A 2
C58B C 0.7571(7) 0.4146(3) 0.0892(6) 0.0188(11) Uani 0.442(15) 1 d . U P A 2
H58C H 0.7268 0.4071 0.0328 0.023 Uiso 0.442(15) 1 calc R . P A 2
H58D H 0.8101 0.4365 0.0822 0.023 Uiso 0.442(15) 1 calc R . P A 2
O8B O 0.8206(9) 0.3841(3) 0.1265(7) 0.0162(10) Uani 0.442(15) 1 d . U P A 2
C59B C 0.8984(12) 0.3665(3) 0.0702(9) 0.0224(15) Uani 0.442(15) 1 d . . P A 2
H59C H 0.9609 0.3534 0.1031 0.027 Uiso 0.442(15) 1 calc R . P A 2
H59D H 0.9367 0.3859 0.0354 0.027 Uiso 0.442(15) 1 calc R . P A 2
C60B C 0.8376(14) 0.3386(4) 0.0130(10) 0.0158(13) Uani 0.442(15) 1 d . U P A 2
H60C H 0.7708 0.3505 -0.0175 0.019 Uiso 0.442(15) 1 calc R . P A 2
H60D H 0.8933 0.3284 -0.0287 0.019 Uiso 0.442(15) 1 calc R . P A 2
C62B C 0.6792(10) 0.2525(3) 0.0718(7) 0.0175(15) Uani 0.442(15) 1 d . U P A 2
H62C H 0.6423 0.2325 0.0367 0.021 Uiso 0.442(15) 1 calc R . P A 2
H62D H 0.7426 0.2408 0.1065 0.021 Uiso 0.442(15) 1 calc R . P A 2
C63B C 0.4801(10) 0.2751(4) 0.0904(8) 0.0227(16) Uani 0.442(15) 1 d . U P A 2
H63C H 0.4402 0.2509 0.0785 0.027 Uiso 0.442(15) 1 calc R . P A 2
H63D H 0.4874 0.2889 0.0365 0.027 Uiso 0.442(15) 1 calc R . P A 2
C64B C 0.4095(12) 0.2973(3) 0.1493(8) 0.0199(14) Uani 0.442(15) 1 d . U P A 2
H64C H 0.3308 0.3027 0.1241 0.024 Uiso 0.442(15) 1 calc R . P A 2
H64D H 0.3985 0.2832 0.2024 0.024 Uiso 0.442(15) 1 calc R . P A 2
O6A O 0.4658(10) 0.3256(2) 0.1692(9) 0.0201(10) Uani 0.558(15) 1 d . U P A 1
O10A O 0.6123(10) 0.2680(4) 0.1274(9) 0.0169(13) Uani 0.558(15) 1 d . U P A 1
C61B C 0.7315(14) 0.2822(4) 0.0151(10) 0.0207(17) Uani 0.442(15) 1 d . U P A 2
H61C H 0.7854 0.2704 -0.0257 0.025 Uiso 0.442(15) 1 calc R . P A 2
H61D H 0.6681 0.2953 -0.0168 0.025 Uiso 0.442(15) 1 calc R . P A 2
O9A O 0.8025(13) 0.3126(4) 0.0628(10) 0.0210(14) Uani 0.558(15) 1 d . U P A 1
C22B C 0.5971(4) 0.52273(11) 0.3175(3) 0.0137(7) Uani 0.364(4) 1 d . U P B 2
H22B H 0.6026 0.5192 0.2551 0.016 Uiso 0.364(4) 1 calc R . P B 2
C24B C 0.4652(3) 0.52645(10) 0.3343(2) 0.0201(8) Uani 0.364(4) 1 d . U P B 2
H24D H 0.4532 0.5302 0.3948 0.030 Uiso 0.364(4) 1 calc GR . P B 2
H24E H 0.4246 0.5035 0.3158 0.030 Uiso 0.364(4) 1 calc GR . P B 2
H24F H 0.4334 0.5481 0.3030 0.030 Uiso 0.364(4) 1 calc GR . P B 2
C23B C 0.6441(15) 0.4849(5) 0.3566(11) 0.0176(19) Uani 0.364(4) 1 d . U P B 2
H23D H 0.7274 0.4817 0.3427 0.026 Uiso 0.364(4) 1 calc GR . P B 2
H23E H 0.5984 0.4638 0.3335 0.026 Uiso 0.364(4) 1 calc GR . P B 2
H23F H 0.6358 0.4856 0.4180 0.026 Uiso 0.364(4) 1 calc GR . P B 2
C33B C 0.4786(4) 0.56378(15) 0.1191(4) 0.0350(12) Uani 0.364(4) 1 d . U P B 2
H33D H 0.4685 0.5547 0.0611 0.053 Uiso 0.364(4) 1 calc GR . P B 2
H33E H 0.4027 0.5727 0.1400 0.053 Uiso 0.364(4) 1 calc GR . P B 2
H33F H 0.5075 0.5432 0.1551 0.053 Uiso 0.364(4) 1 calc GR . P B 2
C31B C 0.5643(16) 0.5949(6) 0.1208(15) 0.022(3) Uani 0.364(4) 1 d . U P B 2
H31B H 0.5510 0.6051 0.1787 0.027 Uiso 0.364(4) 1 calc R . P B 2
C32B C 0.5259(13) 0.6285(3) 0.0671(8) 0.0279(19) Uani 0.364(4) 1 d . U P B 2
H32D H 0.5727 0.6506 0.0831 0.042 Uiso 0.364(4) 1 calc GR . P B 2
H32E H 0.4422 0.6337 0.0762 0.042 Uiso 0.364(4) 1 calc GR . P B 2
H32F H 0.5382 0.6228 0.0074 0.042 Uiso 0.364(4) 1 calc GR . P B 2
H H 0.9017(16) 0.5755(5) 0.1683(11) 0.032(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P2 2.2226(3) . ?
Fe1 P3 2.2150(3) . ?
Fe1 P1 2.1786(4) . ?
Fe1 N1 1.7999(11) . ?
Fe1 B1 2.2887(12) . ?
Fe1 H 1.456(18) . ?
K1 O4 2.8394(9) . ?
K1 O9B 2.72(2) . ?
K1 O1 2.8552(9) . ?
K1 O6B 2.829(17) . ?
K1 O7A 2.893(9) . ?
K1 O8A 2.752(10) . ?
K1 O2 2.8457(10) . ?
K1 O3 2.8347(10) . ?
K1 O8B 2.781(12) . ?
K1 O6A 2.878(12) . ?
K1 O10A 2.844(14) . ?
K1 O9A 2.799(16) . ?
P2 C13 1.8290(11) . ?
P2 C19 1.8985(12) . ?
P2 C22A 1.895(2) . ?
P2 C22B 1.877(4) . ?
P3 C25 1.8327(11) . ?
P3 C34 1.8775(12) . ?
P3 C31A 1.950(10) . ?
P3 C31B 1.838(19) . ?
P1 C1 1.8347(12) . ?
P1 C10 1.9024(12) . ?
P1 C7 1.8706(12) . ?
O5 C44 1.4335(13) . ?
O5 C45 1.3726(13) . ?
O10B C62B 1.409(17) . ?
O10B C63B 1.418(15) . ?
O4 C43 1.4229(15) . ?
O4 C42 1.4284(16) . ?
O9B C60B 1.451(19) . ?
O9B C61B 1.46(2) . ?
O1 C50 1.3682(16) . ?
O1 C37 1.4324(15) . ?
O6B C51B 1.376(14) . ?
O6B C64B 1.442(14) . ?
O7A C56A 1.363(7) . ?
O7A C57A 1.447(8) . ?
O8A C59A 1.442(10) . ?
O8A C58A 1.420(9) . ?
O2 C38 1.4266(16) . ?
O2 C39 1.4266(19) . ?
O3 C41 1.4204(19) . ?
O3 C40 1.4355(19) . ?
N1 N2 1.1315(15) . ?
C2 H2 0.9500 . ?
C2 C1 1.4009(16) . ?
C2 C3 1.3910(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.3897(18) . ?
C27 C26 1.3915(17) . ?
C28 H28 0.9500 . ?
C28 C29 1.3938(16) . ?
C25 C26 1.3990(15) . ?
C25 C30 1.4103(15) . ?
C26 H26 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.3889(17) . ?
C15 C14 1.3927(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.3887(17) . ?
C4 C3 1.3936(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.4115(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.3954(16) . ?
C13 C18 1.4136(15) . ?
C13 C14 1.3994(15) . ?
C18 C17 1.4031(15) . ?
C18 B1 1.6333(16) . ?
C1 C6 1.4053(15) . ?
C14 H14 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.4055(15) . ?
C17 H17 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.5000(17) . ?
C6 B1 1.6255(17) . ?
C19 H19 1.0000 . ?
C19 C20 1.5365(16) . ?
C19 C21 1.5281(19) . ?
C34 H34 1.0000 . ?
C34 C35 1.5387(17) . ?
C34 C36 1.5288(17) . ?
C30 B1 1.6323(16) . ?
C3 H3 0.9500 . ?
C10 H10 1.0000 . ?
C10 C12 1.5348(18) . ?
C10 C11 1.5314(19) . ?
C45 C50 1.4049(17) . ?
C45 C46 1.3835(17) . ?
C7 H7 1.0000 . ?
C7 C9 1.5311(19) . ?
C7 C8 1.5266(18) . ?
C50 C49 1.3904(17) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C31A H31A 1.0000 . ?
C31A C32A 1.514(12) . ?
C31A C33A 1.589(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.3986(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.480(13) . ?
C61A O9A 1.386(16) . ?
C47 H47 0.9500 . ?
C47 C48 1.373(2) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23A C22A 1.516(10) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62A O10A 1.446(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.494(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A C59A 1.486(12) . ?
C60A O9A 1.411(15) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.502(10) . ?
C63A O10A 1.446(13) . ?
C49 H49 0.9500 . ?
C49 C48 1.393(2) . ?
C48 H48 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.503(2) . ?
C51A C56A 1.398(6) . ?
C51A C52A 1.391(8) . ?
C51A O6A 1.361(11) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C64A O6A 1.427(11) . ?
C56A C55A 1.400(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C58A C57A 1.501(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.501(3) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C52A H52A 0.9500 . ?
C52A C53A 1.389(7) . ?
C22A H22A 1.0000 . ?
C22A C24A 1.520(3) . ?
C55A H55A 0.9500 . ?
C55A C54A 1.397(6) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C54A H54A 0.9500 . ?
C54A C53A 1.363(6) . ?
C53A H53A 0.9500 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C56B C51B 1.384(8) . ?
C56B C55B 1.379(10) . ?
C56B O7B 1.358(8) . ?
C51B C52B 1.381(10) . ?
C52B H52B 0.9500 . ?
C52B C53B 1.403(10) . ?
C53B H53B 0.9500 . ?
C53B C54B 1.364(8) . ?
C54B H54B 0.9500 . ?
C54B C55B 1.386(7) . ?
C55B H55B 0.9500 . ?
O7B C57B 1.426(9) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C57B C58B 1.484(9) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C58B O8B 1.425(11) . ?
O8B C59B 1.412(12) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C59B C60B 1.504(15) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C62B C61B 1.515(16) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.469(13) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C22B H22B 1.0000 . ?
C22B C24B 1.529(5) . ?
C22B C23B 1.571(16) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C33B C31B 1.47(2) . ?
C31B H31B 1.0000 . ?
C31B C32B 1.53(2) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe1 B1 81.35(3) . . ?
P2 Fe1 H 166.3(7) . . ?
P3 Fe1 P2 104.550(13) . . ?
P3 Fe1 B1 78.25(3) . . ?
P3 Fe1 H 67.9(7) . . ?
P1 Fe1 P2 106.437(13) . . ?
P1 Fe1 P3 139.957(13) . . ?
P1 Fe1 B1 81.98(3) . . ?
P1 Fe1 H 76.2(7) . . ?
N1 Fe1 P2 100.80(3) . . ?
N1 Fe1 P3 100.63(4) . . ?
N1 Fe1 P1 97.84(4) . . ?
N1 Fe1 B1 177.80(4) . . ?
N1 Fe1 H 92.0(7) . . ?
B1 Fe1 H 85.8(7) . . ?
O4 K1 O1 102.08(3) . . ?
O4 K1 O7A 163.83(16) . . ?
O4 K1 O2 118.26(3) . . ?
O4 K1 O6A 127.17(18) . . ?
O4 K1 O10A 72.5(2) . . ?
O9B K1 O4 67.6(4) . . ?
O9B K1 O1 165.3(3) . . ?
O9B K1 O6B 95.1(6) . . ?
O9B K1 O2 135.6(3) . . ?
O9B K1 O3 93.4(4) . . ?
O9B K1 O8B 62.1(4) . . ?
O1 K1 O7A 93.84(16) . . ?
O1 K1 O6A 82.7(3) . . ?
O6B K1 O4 131.4(2) . . ?
O6B K1 O1 84.0(4) . . ?
O6B K1 O2 105.9(3) . . ?
O6B K1 O3 166.9(3) . . ?
O8A K1 O4 112.27(15) . . ?
O8A K1 O1 128.09(19) . . ?
O8A K1 O7A 57.97(15) . . ?
O8A K1 O2 71.5(2) . . ?
O8A K1 O3 74.8(2) . . ?
O8A K1 O6A 104.1(3) . . ?
O8A K1 O10A 117.4(3) . . ?
O8A K1 O9A 63.4(3) . . ?
O2 K1 O1 58.04(3) . . ?
O2 K1 O7A 72.72(17) . . ?
O2 K1 O6A 108.7(2) . . ?
O3 K1 O4 61.26(3) . . ?
O3 K1 O1 90.23(3) . . ?
O3 K1 O7A 122.09(15) . . ?
O3 K1 O2 61.27(3) . . ?
O3 K1 O6A 169.9(2) . . ?
O3 K1 O10A 132.7(2) . . ?
O8B K1 O4 105.92(16) . . ?
O8B K1 O1 132.4(2) . . ?
O8B K1 O6B 104.2(4) . . ?
O8B K1 O2 74.9(2) . . ?
O8B K1 O3 71.3(2) . . ?
O6A K1 O7A 51.8(2) . . ?
O10A K1 O1 109.2(3) . . ?
O10A K1 O7A 99.8(3) . . ?
O10A K1 O2 163.7(2) . . ?
O10A K1 O6A 56.9(3) . . ?
O9A K1 O4 69.4(3) . . ?
O9A K1 O1 168.4(3) . . ?
O9A K1 O7A 94.4(3) . . ?
O9A K1 O2 132.5(3) . . ?
O9A K1 O3 92.2(3) . . ?
O9A K1 O6A 96.2(4) . . ?
O9A K1 O10A 61.3(4) . . ?
C13 P2 Fe1 107.09(4) . . ?
C13 P2 C19 100.60(5) . . ?
C13 P2 C22A 103.88(8) . . ?
C13 P2 C22B 110.60(13) . . ?
C19 P2 Fe1 125.10(4) . . ?
C22A P2 Fe1 122.01(8) . . ?
C22A P2 C19 94.74(9) . . ?
C22B P2 Fe1 105.81(14) . . ?
C22B P2 C19 107.26(14) . . ?
C25 P3 Fe1 104.96(4) . . ?
C25 P3 C34 101.80(5) . . ?
C25 P3 C31A 98.6(3) . . ?
C25 P3 C31B 101.0(7) . . ?
C34 P3 Fe1 117.93(4) . . ?
C34 P3 C31A 103.2(4) . . ?
C31A P3 Fe1 126.0(4) . . ?
C31B P3 Fe1 128.2(7) . . ?
C31B P3 C34 99.1(8) . . ?
C1 P1 Fe1 111.79(4) . . ?
C1 P1 C10 102.75(5) . . ?
C1 P1 C7 100.23(5) . . ?
C10 P1 Fe1 120.15(4) . . ?
C7 P1 Fe1 117.95(4) . . ?
C7 P1 C10 101.15(6) . . ?
C44 O5 K1 107.41(6) . . ?
C45 O5 K1 102.24(7) . . ?
C45 O5 C44 117.23(9) . . ?
C62B O10B K1 107.3(8) . . ?
C62B O10B C63B 117.7(13) . . ?
C63B O10B K1 118.1(9) . . ?
C43 O4 K1 122.73(7) . . ?
C43 O4 C42 113.22(10) . . ?
C42 O4 K1 109.62(8) . . ?
C60B O9B K1 118.1(10) . . ?
C60B O9B C61B 106.8(15) . . ?
C61B O9B K1 119.9(11) . . ?
C50 O1 K1 105.83(7) . . ?
C50 O1 C37 117.72(10) . . ?
C37 O1 K1 109.37(7) . . ?
C51B O6B K1 117.2(9) . . ?
C51B O6B C64B 119.1(12) . . ?
C64B O6B K1 119.1(9) . . ?
C56A O7A K1 118.9(4) . . ?
C56A O7A C57A 119.2(6) . . ?
C57A O7A K1 113.8(4) . . ?
C59A O8A K1 107.4(6) . . ?
C58A O8A K1 122.2(5) . . ?
C58A O8A C59A 112.1(8) . . ?
C38 O2 K1 118.65(8) . . ?
C39 O2 K1 110.31(9) . . ?
C39 O2 C38 113.41(11) . . ?
C41 O3 K1 115.57(8) . . ?
C41 O3 C40 112.70(12) . . ?
C40 O3 K1 115.72(9) . . ?
N2 N1 Fe1 176.95(11) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C1 120.70(11) . . ?
C28 C27 H27 120.3 . . ?
C28 C27 C26 119.46(11) . . ?
C26 C27 H27 120.3 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.00(11) . . ?
C29 C28 H28 120.0 . . ?
C26 C25 P3 126.93(9) . . ?
C26 C25 C30 121.79(10) . . ?
C30 C25 P3 111.26(8) . . ?
C27 C26 C25 120.11(11) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C14 119.42(11) . . ?
C14 C15 H15 120.3 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.87(11) . . ?
C3 C4 H4 120.1 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.25(11) . . ?
C6 C5 H5 118.9 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.99(11) . . ?
C17 C16 H16 120.0 . . ?
C18 C13 P2 112.11(8) . . ?
C14 C13 P2 126.61(9) . . ?
C14 C13 C18 121.27(10) . . ?
C13 C18 B1 120.33(9) . . ?
C17 C18 C13 116.67(10) . . ?
C17 C18 B1 123.01(10) . . ?
C2 C1 P1 126.33(9) . . ?
C2 C1 C6 121.01(11) . . ?
C6 C1 P1 112.64(8) . . ?
C15 C14 C13 120.40(11) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C28 C29 H29 118.8 . . ?
C28 C29 C30 122.31(11) . . ?
C30 C29 H29 118.8 . . ?
C16 C17 C18 122.23(11) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
O5 C44 H44A 110.4 . . ?
O5 C44 H44B 110.4 . . ?
O5 C44 C43 106.71(10) . . ?
H44A C44 H44B 108.6 . . ?
C43 C44 H44A 110.4 . . ?
C43 C44 H44B 110.4 . . ?
C5 C6 B1 123.92(10) . . ?
C1 C6 C5 116.75(10) . . ?
C1 C6 B1 119.17(10) . . ?
P2 C19 H19 106.9 . . ?
C20 C19 P2 116.69(9) . . ?
C20 C19 H19 106.9 . . ?
C21 C19 P2 111.84(8) . . ?
C21 C19 H19 106.9 . . ?
C21 C19 C20 107.20(10) . . ?
P3 C34 H34 107.8 . . ?
C35 C34 P3 114.13(8) . . ?
C35 C34 H34 107.8 . . ?
C36 C34 P3 111.45(9) . . ?
C36 C34 H34 107.8 . . ?
C36 C34 C35 107.71(11) . . ?
C25 C30 B1 117.55(9) . . ?
C29 C30 C25 116.30(10) . . ?
C29 C30 B1 126.15(10) . . ?
C2 C3 C4 119.23(11) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
P1 C10 H10 105.8 . . ?
C12 C10 P1 111.46(9) . . ?
C12 C10 H10 105.8 . . ?
C11 C10 P1 118.52(9) . . ?
C11 C10 H10 105.8 . . ?
C11 C10 C12 108.42(11) . . ?
O5 C45 K1 55.41(5) . . ?
O5 C45 C50 115.03(10) . . ?
O5 C45 C46 124.91(11) . . ?
C50 C45 K1 76.83(7) . . ?
C46 C45 K1 139.20(8) . . ?
C46 C45 C50 120.05(11) . . ?
P1 C7 H7 107.8 . . ?
C9 C7 P1 111.51(9) . . ?
C9 C7 H7 107.8 . . ?
C8 C7 P1 111.40(8) . . ?
C8 C7 H7 107.8 . . ?
C8 C7 C9 110.39(11) . . ?
O1 C50 K1 51.99(5) . . ?
O1 C50 C45 114.41(10) . . ?
O1 C50 C49 125.97(12) . . ?
C45 C50 K1 80.06(6) . . ?
C49 C50 K1 138.01(9) . . ?
C49 C50 C45 119.62(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C43 C44 108.60(10) . . ?
O4 C43 H43A 110.0 . . ?
O4 C43 H43B 110.0 . . ?
C44 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
P3 C31A H31A 107.9 . . ?
C32A C31A P3 115.0(7) . . ?
C32A C31A H31A 107.9 . . ?
C32A C31A C33A 104.3(6) . . ?
C33A C31A P3 113.6(7) . . ?
C33A C31A H31A 107.9 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.89(13) . . ?
C47 C46 H46 120.1 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H61A C61A H61B 108.1 . . ?
C62A C61A H61A 109.5 . . ?
C62A C61A H61B 109.5 . . ?
O9A C61A H61A 109.5 . . ?
O9A C61A H61B 109.5 . . ?
O9A C61A C62A 110.9(11) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 119.94(14) . . ?
C48 C47 H47 120.0 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
C61A C62A H62A 108.6 . . ?
C61A C62A H62B 108.6 . . ?
H62A C62A H62B 107.6 . . ?
O10A C62A C61A 114.8(9) . . ?
O10A C62A H62A 108.6 . . ?
O10A C62A H62B 108.6 . . ?
O2 C38 H38A 109.9 . . ?
O2 C38 H38B 109.9 . . ?
O2 C38 C37 108.73(10) . . ?
H38A C38 H38B 108.3 . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H60A C60A H60B 108.0 . . ?
C59A C60A H60A 109.3 . . ?
C59A C60A H60B 109.3 . . ?
O9A C60A H60A 109.3 . . ?
O9A C60A H60B 109.3 . . ?
O9A C60A C59A 111.6(11) . . ?
H63A C63A H63B 108.5 . . ?
C64A C63A H63A 110.3 . . ?
C64A C63A H63B 110.3 . . ?
O10A C63A H63A 110.3 . . ?
O10A C63A H63B 110.3 . . ?
O10A C63A C64A 107.2(9) . . ?
C50 C49 H49 120.2 . . ?
C50 C49 C48 119.63(14) . . ?
C48 C49 H49 120.2 . . ?
C47 C48 C49 120.85(12) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
O4 C42 H42A 109.2 . . ?
O4 C42 H42B 109.2 . . ?
O4 C42 C41 112.17(11) . . ?
H42A C42 H42B 107.9 . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C52A C51A C56A 119.3(6) . . ?
O6A C51A C56A 114.9(6) . . ?
O6A C51A C52A 125.8(6) . . ?
C63A C64A H64A 110.6 . . ?
C63A C64A H64B 110.6 . . ?
H64A C64A H64B 108.8 . . ?
O6A C64A C63A 105.5(9) . . ?
O6A C64A H64A 110.6 . . ?
O6A C64A H64B 110.6 . . ?
O7A C56A C51A 113.7(6) . . ?
O7A C56A C55A 126.0(5) . . ?
C51A C56A C55A 120.3(5) . . ?
O1 C37 C38 105.73(11) . . ?
O1 C37 H37A 110.6 . . ?
O1 C37 H37B 110.6 . . ?
C38 C37 H37A 110.6 . . ?
C38 C37 H37B 110.6 . . ?
H37A C37 H37B 108.7 . . ?
O3 C41 C42 108.39(12) . . ?
O3 C41 H41A 110.0 . . ?
O3 C41 H41B 110.0 . . ?
C42 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
K1 C59A H59A 83.8 . . ?
K1 C59A H59B 158.3 . . ?
O8A C59A K1 49.2(5) . . ?
O8A C59A C60A 112.6(9) . . ?
O8A C59A H59A 109.1 . . ?
O8A C59A H59B 109.1 . . ?
C60A C59A K1 83.1(7) . . ?
C60A C59A H59A 109.1 . . ?
C60A C59A H59B 109.1 . . ?
H59A C59A H59B 107.8 . . ?
O8A C58A H58A 109.9 . . ?
O8A C58A H58B 109.9 . . ?
O8A C58A C57A 108.9(6) . . ?
H58A C58A H58B 108.3 . . ?
C57A C58A H58A 109.9 . . ?
C57A C58A H58B 109.9 . . ?
O3 C40 H40A 109.9 . . ?
O3 C40 H40B 109.9 . . ?
O3 C40 C39 109.02(12) . . ?
H40A C40 H40B 108.3 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
O2 C39 C40 112.39(12) . . ?
O2 C39 H39A 109.1 . . ?
O2 C39 H39B 109.1 . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
O7A C57A C58A 106.1(6) . . ?
O7A C57A H57A 110.5 . . ?
O7A C57A H57B 110.5 . . ?
C58A C57A H57A 110.5 . . ?
C58A C57A H57B 110.5 . . ?
H57A C57A H57B 108.7 . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A C51A 120.1(4) . . ?
C53A C52A H52A 120.0 . . ?
P2 C22A H22A 108.6 . . ?
C23A C22A P2 109.3(4) . . ?
C23A C22A H22A 108.6 . . ?
C23A C22A C24A 110.0(4) . . ?
C24A C22A P2 111.60(16) . . ?
C24A C22A H22A 108.6 . . ?
C56A C55A H55A 120.6 . . ?
C54A C55A C56A 118.9(4) . . ?
C54A C55A H55A 120.6 . . ?
C18 B1 Fe1 108.16(7) . . ?
C6 B1 Fe1 112.01(7) . . ?
C6 B1 C18 111.18(9) . . ?
C6 B1 C30 108.36(9) . . ?
C30 B1 Fe1 106.13(7) . . ?
C30 B1 C18 110.91(9) . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C55A C54A H54A 119.6 . . ?
C53A C54A C55A 120.8(4) . . ?
C53A C54A H54A 119.6 . . ?
C52A C53A H53A 119.7 . . ?
C54A C53A C52A 120.6(4) . . ?
C54A C53A H53A 119.7 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C55B C56B C51B 119.0(6) . . ?
O7B C56B C51B 115.4(8) . . ?
O7B C56B C55B 125.5(6) . . ?
O6B C51B C56B 113.8(8) . . ?
O6B C51B C52B 124.1(8) . . ?
C52B C51B C56B 122.0(7) . . ?
C51B C52B H52B 120.7 . . ?
C51B C52B C53B 118.5(6) . . ?
C53B C52B H52B 120.7 . . ?
C52B C53B H53B 120.5 . . ?
C54B C53B C52B 119.0(6) . . ?
C54B C53B H53B 120.5 . . ?
C53B C54B H54B 118.9 . . ?
C53B C54B C55B 122.2(6) . . ?
C55B C54B H54B 118.9 . . ?
C56B C55B C54B 119.1(6) . . ?
C56B C55B H55B 120.4 . . ?
C54B C55B H55B 120.4 . . ?
C56B O7B K1 113.5(5) . . ?
C56B O7B C57B 120.1(8) . . ?
C57B O7B K1 110.8(5) . . ?
O7B C57B H57C 110.3 . . ?
O7B C57B H57D 110.3 . . ?
O7B C57B C58B 107.2(7) . . ?
H57C C57B H57D 108.5 . . ?
C58B C57B H57C 110.3 . . ?
C58B C57B H57D 110.3 . . ?
C57B C58B H58C 109.8 . . ?
C57B C58B H58D 109.8 . . ?
H58C C58B H58D 108.2 . . ?
O8B C58B C57B 109.6(7) . . ?
O8B C58B H58C 109.8 . . ?
O8B C58B H58D 109.8 . . ?
C58B O8B K1 121.9(6) . . ?
C59B O8B K1 108.7(7) . . ?
C59B O8B C58B 113.1(10) . . ?
K1 C59B H59C 84.4 . . ?
K1 C59B H59D 157.8 . . ?
O8B C59B K1 48.8(6) . . ?
O8B C59B H59C 109.0 . . ?
O8B C59B H59D 109.0 . . ?
O8B C59B C60B 112.9(12) . . ?
H59C C59B H59D 107.8 . . ?
C60B C59B K1 83.2(8) . . ?
C60B C59B H59C 109.0 . . ?
C60B C59B H59D 109.0 . . ?
O9B C60B C59B 105.3(13) . . ?
O9B C60B H60C 110.7 . . ?
O9B C60B H60D 110.7 . . ?
C59B C60B H60C 110.7 . . ?
C59B C60B H60D 110.7 . . ?
H60C C60B H60D 108.8 . . ?
O10B C62B H62C 109.5 . . ?
O10B C62B H62D 109.5 . . ?
O10B C62B C61B 110.9(10) . . ?
H62C C62B H62D 108.0 . . ?
C61B C62B H62C 109.5 . . ?
C61B C62B H62D 109.5 . . ?
O10B C63B H63C 109.6 . . ?
O10B C63B H63D 109.6 . . ?
O10B C63B C64B 110.4(12) . . ?
H63C C63B H63D 108.1 . . ?
C64B C63B H63C 109.6 . . ?
C64B C63B H63D 109.6 . . ?
O6B C64B C63B 107.8(12) . . ?
O6B C64B H64C 110.1 . . ?
O6B C64B H64D 110.1 . . ?
C63B C64B H64C 110.1 . . ?
C63B C64B H64D 110.1 . . ?
H64C C64B H64D 108.5 . . ?
C51A O6A K1 119.2(6) . . ?
C51A O6A C64A 120.1(9) . . ?
C64A O6A K1 118.7(7) . . ?
C62A O10A K1 108.4(7) . . ?
C62A O10A C63A 109.9(10) . . ?
C63A O10A K1 118.4(7) . . ?
O9B C61B C62B 108.1(13) . . ?
O9B C61B H61C 110.1 . . ?
O9B C61B H61D 110.1 . . ?
C62B C61B H61C 110.1 . . ?
C62B C61B H61D 110.1 . . ?
H61C C61B H61D 108.4 . . ?
C61A O9A K1 118.8(9) . . ?
C61A O9A C60A 116.1(13) . . ?
C60A O9A K1 113.7(9) . . ?
P2 C22B H22B 105.0 . . ?
C24B C22B P2 119.7(3) . . ?
C24B C22B H22B 105.0 . . ?
C24B C22B C23B 109.4(7) . . ?
C23B C22B P2 111.5(7) . . ?
C23B C22B H22B 105.0 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
P3 C31B H31B 100.5 . . ?
C33B C31B P3 119.7(14) . . ?
C33B C31B H31B 100.5 . . ?
C33B C31B C32B 113.2(13) . . ?
C32B C31B P3 117.4(13) . . ?
C32B C31B H31B 100.5 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?

_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_Complex9
_database_code_depnum_ccdc_archive 'CCDC 1846408'
_audit_update_record             
;
2018-05-30 deposited with the CCDC.
2018-06-27 downloaded from the CCDC.
;
_audit_creation_date             2018-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H81 B Fe N3 P3 Si2'
_chemical_formula_sum            'C47 H81 B Fe N3 P3 Si2'
_chemical_formula_weight         903.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.3085(5)
_cell_length_b                   24.2407(12)
_cell_length_c                   37.5101(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10282.5(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9023
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.41
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.6487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1040 before and 0.0667 after correction. The Ratio of minimum to maximum transmission is 0.8682. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            222575
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.032
_diffrn_reflns_theta_min         2.522
_diffrn_ambient_temperature      99.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15107
_reflns_number_total             17889
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         17889
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.190
_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)+(0.0330P)²+15.7260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1258
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C12(H12), C36(H36), C27(H27), C24(H24), C39(H39), B1(H1A)
2.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C44(H44A,H44B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C19(H19), C34(H34), C22(H22), C7(H7), C21(H21), C20(H20),
 C8(H8), C33(H33), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C14(H14A,H14B,H14C), C26(H26A,H26B,H26C), C5(H5A,H5B,
 H5C), C4(H4A,H4B,H4C), C16(H16A,H16B,H16C), C3(H3A,H3B,H3C), C46(H46A,H46B,
 H46C), C29(H29A,H29B,H29C), C25(H25A,H25B,H25C), C13(H13A,H13B,H13C), C37(H37A,
 H37B,H37C), C43(H43A,H43B,H43C), C28(H28A,H28B,H28C), C47(H47A,H47B,H47C),
 C42(H42A,H42B,H42C), C40(H40A,H40B,H40C), C38(H38A,H38B,H38C), C41(H41A,H41B,
 H41C)
;
_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 0.68960(2) 0.37881(2) 0.60857(2) 0.00972(5) Uani 1 1 d . . . . .
P1 P 0.62581(4) 0.38874(2) 0.55277(2) 0.01054(8) Uani 1 1 d . . . . .
P2 P 0.76095(4) 0.29456(2) 0.61949(2) 0.01104(8) Uani 1 1 d . . . . .
P3 P 0.43099(5) 0.21012(2) 0.67279(2) 0.01918(10) Uani 1 1 d . . . . .
Si2 Si 0.56461(6) 0.46441(3) 0.70952(2) 0.02244(12) Uani 1 1 d . . . . .
Si1 Si 0.78685(5) 0.49943(2) 0.67520(2) 0.02023(11) Uani 1 1 d . . . . .
N1 N 0.63615(15) 0.41688(7) 0.64730(4) 0.0145(3) Uani 1 1 d . . . . .
N3 N 0.91602(14) 0.43066(7) 0.58535(5) 0.0159(3) Uani 1 1 d . . . . .
N2 N 0.66456(16) 0.45521(7) 0.67401(4) 0.0171(3) Uani 1 1 d . . . . .
C15 C 0.71770(17) 0.36427(8) 0.51453(5) 0.0154(3) Uani 1 1 d . . . . .
H15 H 0.8019 0.3691 0.5220 0.018 Uiso 1 1 calc R . . . .
C11 C 0.42053(15) 0.33021(7) 0.57122(5) 0.0113(3) Uani 1 1 d . . . . .
C10 C 0.30409(16) 0.31281(8) 0.56393(5) 0.0149(3) Uani 1 1 d . . . . .
H10 H 0.2614 0.2939 0.5820 0.018 Uiso 1 1 calc R . . . .
C9 C 0.24958(17) 0.32224(8) 0.53146(5) 0.0171(3) Uani 1 1 d . . . . .
H9 H 0.1716 0.3092 0.5273 0.021 Uiso 1 1 calc R . . . .
C6 C 0.47837(16) 0.36001(8) 0.54432(5) 0.0135(3) Uani 1 1 d . . . . .
C35 C 0.36330(16) 0.27945(8) 0.66932(5) 0.0150(3) Uani 1 1 d . . . . .
C30 C 0.39491(15) 0.31664(7) 0.64161(5) 0.0124(3) Uani 1 1 d . . . . .
C1 C 0.82805(16) 0.41093(7) 0.59604(5) 0.0131(3) Uani 1 1 d . . . . .
C19 C 0.71369(16) 0.18868(8) 0.59022(5) 0.0152(3) Uani 1 1 d . . . . .
H19 H 0.7957 0.1815 0.5932 0.018 Uiso 1 1 calc R . . . .
C23 C 0.54569(15) 0.25083(7) 0.59766(5) 0.0120(3) Uani 1 1 d . . . . .
C34 C 0.27929(18) 0.29600(9) 0.69503(6) 0.0201(4) Uani 1 1 d . . . . .
H34 H 0.2580 0.2708 0.7133 0.024 Uiso 1 1 calc R . . . .
C2 C 1.02177(16) 0.45182(8) 0.56777(5) 0.0157(3) Uani 1 1 d . . . . .
C18 C 0.66777(15) 0.23978(7) 0.60078(5) 0.0117(3) Uani 1 1 d . . . . .
C22 C 0.47646(17) 0.20940(8) 0.58170(5) 0.0158(3) Uani 1 1 d . . . . .
H22 H 0.3944 0.2161 0.5784 0.019 Uiso 1 1 calc R . . . .
C12 C 0.59250(17) 0.46233(8) 0.54173(5) 0.0158(3) Uani 1 1 d . . . . .
H12 H 0.5572 0.4631 0.5173 0.019 Uiso 1 1 calc R . . . .
C7 C 0.42239(18) 0.37010(8) 0.51160(5) 0.0183(4) Uani 1 1 d . . . . .
H7 H 0.4627 0.3905 0.4937 0.022 Uiso 1 1 calc R . . . .
C21 C 0.52236(18) 0.15933(8) 0.57061(5) 0.0181(4) Uani 1 1 d . . . . .
H21 H 0.4725 0.1326 0.5598 0.022 Uiso 1 1 calc R . . . .
C20 C 0.64166(18) 0.14844(7) 0.57546(5) 0.0164(3) Uani 1 1 d . . . . .
H20 H 0.6737 0.1137 0.5687 0.020 Uiso 1 1 calc R . . . .
C8 C 0.30921(18) 0.35076(9) 0.50502(6) 0.0206(4) Uani 1 1 d . . . . .
H8 H 0.2728 0.3570 0.4826 0.025 Uiso 1 1 calc R . . . .
C33 C 0.22695(18) 0.34740(10) 0.69457(6) 0.0221(4) Uani 1 1 d . . . . .
H33 H 0.1697 0.3570 0.7120 0.027 Uiso 1 1 calc R . . . .
C17 C 0.69987(19) 0.30219(8) 0.50967(6) 0.0215(4) Uani 1 1 d . . . . .
H17A H 0.7003 0.2841 0.5330 0.032 Uiso 1 1 calc GR . . . .
H17B H 0.7640 0.2872 0.4950 0.032 Uiso 1 1 calc GR . . . .
H17C H 0.6239 0.2954 0.4979 0.032 Uiso 1 1 calc GR . . . .
C31 C 0.34058(17) 0.36919(8) 0.64267(5) 0.0156(3) Uani 1 1 d . . . . .
H31 H 0.3612 0.3952 0.6248 0.019 Uiso 1 1 calc R . . . .
C14 C 0.5005(2) 0.48559(9) 0.56756(6) 0.0245(4) Uani 1 1 d . . . . .
H14A H 0.4279 0.4636 0.5661 0.037 Uiso 1 1 calc GR . . . .
H14B H 0.4831 0.5240 0.5612 0.037 Uiso 1 1 calc GR . . . .
H14C H 0.5316 0.4841 0.5919 0.037 Uiso 1 1 calc GR . . . .
C32 C 0.25887(18) 0.38476(9) 0.66838(5) 0.0203(4) Uani 1 1 d . . . . .
H32 H 0.2252 0.4207 0.6680 0.024 Uiso 1 1 calc R . . . .
C26 C 1.00563(17) 0.30371(9) 0.63149(6) 0.0216(4) Uani 1 1 d . . . . .
H26A H 0.9902 0.3434 0.6296 0.032 Uiso 1 1 calc GR . . . .
H26B H 1.0852 0.2957 0.6226 0.032 Uiso 1 1 calc GR . . . .
H26C H 0.9998 0.2924 0.6565 0.032 Uiso 1 1 calc GR . . . .
C5 C 1.02489(18) 0.43052(9) 0.52949(6) 0.0205(4) Uani 1 1 d . . . . .
H5A H 1.0240 0.3901 0.5296 0.031 Uiso 1 1 calc GR . . . .
H5B H 1.0971 0.4436 0.5177 0.031 Uiso 1 1 calc GR . . . .
H5C H 0.9556 0.4442 0.5165 0.031 Uiso 1 1 calc GR . . . .
C4 C 1.12952(18) 0.43169(9) 0.58847(6) 0.0235(4) Uani 1 1 d . . . . .
H4A H 1.1260 0.4457 0.6129 0.035 Uiso 1 1 calc GR . . . .
H4B H 1.2017 0.4451 0.5769 0.035 Uiso 1 1 calc GR . . . .
H4C H 1.1301 0.3913 0.5889 0.035 Uiso 1 1 calc GR . . . .
C16 C 0.7065(2) 0.39293(10) 0.47818(6) 0.0254(4) Uani 1 1 d . . . . .
H16A H 0.6291 0.3845 0.4678 0.038 Uiso 1 1 calc GR . . . .
H16B H 0.7691 0.3796 0.4623 0.038 Uiso 1 1 calc GR . . . .
H16C H 0.7143 0.4329 0.4813 0.038 Uiso 1 1 calc GR . . . .
C3 C 1.01755(18) 0.51478(8) 0.56817(6) 0.0211(4) Uani 1 1 d . . . . .
H3A H 0.9480 0.5274 0.5549 0.032 Uiso 1 1 calc GR . . . .
H3B H 1.0892 0.5295 0.5570 0.032 Uiso 1 1 calc GR . . . .
H3C H 1.0128 0.5278 0.5929 0.032 Uiso 1 1 calc GR . . . .
C46 C 0.5103(2) 0.39631(10) 0.72525(6) 0.0260(4) Uani 1 1 d . . . . .
H46A H 0.4718 0.3769 0.7055 0.039 Uiso 1 1 calc GR . . . .
H46B H 0.4533 0.4018 0.7446 0.039 Uiso 1 1 calc GR . . . .
H46C H 0.5771 0.3744 0.7339 0.039 Uiso 1 1 calc GR . . . .
C29 C 0.7910(2) 0.32069(9) 0.69409(5) 0.0214(4) Uani 1 1 d . . . . .
H29A H 0.8776 0.3190 0.6943 0.032 Uiso 1 1 calc GR . . . .
H29B H 0.7607 0.3131 0.7181 0.032 Uiso 1 1 calc GR . . . .
H29C H 0.7656 0.3575 0.6866 0.032 Uiso 1 1 calc GR . . . .
C36 C 0.4284(2) 0.19730(10) 0.72189(6) 0.0278(5) Uani 1 1 d . . . . .
H36 H 0.3451 0.1997 0.7307 0.033 Uiso 1 1 calc R . . . .
C27 C 0.74284(17) 0.27758(8) 0.66797(5) 0.0160(3) Uani 1 1 d . . . . .
H27 H 0.6555 0.2771 0.6721 0.019 Uiso 1 1 calc R . . . .
C25 C 0.94135(18) 0.27622(9) 0.56954(6) 0.0210(4) Uani 1 1 d . . . . .
H25A H 0.8852 0.2535 0.5561 0.031 Uiso 1 1 calc GR . . . .
H25B H 1.0220 0.2632 0.5650 0.031 Uiso 1 1 calc GR . . . .
H25C H 0.9342 0.3147 0.5619 0.031 Uiso 1 1 calc GR . . . .
C24 C 0.91436(16) 0.27191(8) 0.60933(5) 0.0163(3) Uani 1 1 d . . . . .
H24 H 0.9207 0.2321 0.6161 0.020 Uiso 1 1 calc R . . . .
C13 C 0.70176(19) 0.49938(8) 0.54130(6) 0.0236(4) Uani 1 1 d . . . . .
H13A H 0.7319 0.5037 0.5656 0.035 Uiso 1 1 calc GR . . . .
H13B H 0.6806 0.5356 0.5317 0.035 Uiso 1 1 calc GR . . . .
H13C H 0.7630 0.4826 0.5263 0.035 Uiso 1 1 calc GR . . . .
C45 C 0.6683(3) 0.49934(11) 0.74117(6) 0.0333(6) Uani 1 1 d . . . . .
H45A H 0.6239 0.5220 0.7586 0.040 Uiso 1 1 calc R . . . .
H45B H 0.7160 0.4718 0.7543 0.040 Uiso 1 1 calc R . . . .
C39 C 0.3067(2) 0.16730(10) 0.65450(7) 0.0305(5) Uani 1 1 d . . . . .
H39 H 0.2858 0.1846 0.6311 0.037 Uiso 1 1 calc R . . . .
C37 C 0.5038(2) 0.24034(11) 0.74104(6) 0.0290(5) Uani 1 1 d . . . . .
H37A H 0.5841 0.2400 0.7312 0.043 Uiso 1 1 calc GR . . . .
H37B H 0.5069 0.2317 0.7666 0.043 Uiso 1 1 calc GR . . . .
H37C H 0.4689 0.2770 0.7377 0.043 Uiso 1 1 calc GR . . . .
C43 C 0.7882(2) 0.54914(9) 0.63773(6) 0.0267(5) Uani 1 1 d . . . . .
H43A H 0.8113 0.5301 0.6158 0.040 Uiso 1 1 calc GR . . . .
H43B H 0.8448 0.5787 0.6428 0.040 Uiso 1 1 calc GR . . . .
H43C H 0.7090 0.5649 0.6348 0.040 Uiso 1 1 calc GR . . . .
C28 C 0.78518(19) 0.21970(8) 0.67793(6) 0.0207(4) Uani 1 1 d . . . . .
H28A H 0.7469 0.1925 0.6624 0.031 Uiso 1 1 calc GR . . . .
H28B H 0.7646 0.2120 0.7028 0.031 Uiso 1 1 calc GR . . . .
H28C H 0.8711 0.2175 0.6750 0.031 Uiso 1 1 calc GR . . . .
C44 C 0.7490(3) 0.53635(10) 0.71778(6) 0.0315(5) Uani 1 1 d . . . . .
H44A H 0.8225 0.5453 0.7310 0.038 Uiso 1 1 calc R . . . .
H44B H 0.7079 0.5714 0.7123 0.038 Uiso 1 1 calc R . . . .
C47 C 0.4409(2) 0.50975(11) 0.69454(8) 0.0378(6) Uani 1 1 d . . . . .
H47A H 0.4718 0.5465 0.6889 0.057 Uiso 1 1 calc GR . . . .
H47B H 0.3820 0.5127 0.7136 0.057 Uiso 1 1 calc GR . . . .
H47C H 0.4040 0.4939 0.6732 0.057 Uiso 1 1 calc GR . . . .
C42 C 0.9318(2) 0.46295(11) 0.67843(7) 0.0291(5) Uani 1 1 d . . . . .
H42A H 0.9346 0.4417 0.7006 0.044 Uiso 1 1 calc GR . . . .
H42B H 0.9960 0.4901 0.6783 0.044 Uiso 1 1 calc GR . . . .
H42C H 0.9407 0.4379 0.6581 0.044 Uiso 1 1 calc GR . . . .
B1 B 0.48332(17) 0.30882(8) 0.60740(5) 0.0117(3) Uani 1 1 d . . . . .
H1A H 0.5500 0.3351 0.6117 0.014 Uiso 1 1 calc R . . . .
C40 C 0.1910(3) 0.16554(12) 0.67577(9) 0.0438(7) Uani 1 1 d . . . . .
H40A H 0.2051 0.1479 0.6989 0.066 Uiso 1 1 calc GR . . . .
H40B H 0.1318 0.1444 0.6625 0.066 Uiso 1 1 calc GR . . . .
H40C H 0.1621 0.2032 0.6795 0.066 Uiso 1 1 calc GR . . . .
C38 C 0.4771(4) 0.13971(12) 0.72953(9) 0.0506(8) Uani 1 1 d . . . . .
H38A H 0.4252 0.1120 0.7188 0.076 Uiso 1 1 calc GR . . . .
H38B H 0.4808 0.1338 0.7554 0.076 Uiso 1 1 calc GR . . . .
H38C H 0.5567 0.1364 0.7194 0.076 Uiso 1 1 calc GR . . . .
C41 C 0.3484(3) 0.10864(11) 0.64547(9) 0.0437(7) Uani 1 1 d . . . . .
H41A H 0.4245 0.1104 0.6330 0.066 Uiso 1 1 calc GR . . . .
H41B H 0.2898 0.0907 0.6301 0.066 Uiso 1 1 calc GR . . . .
H41C H 0.3575 0.0874 0.6675 0.066 Uiso 1 1 calc GR . . . .
H1 H 0.566(3) 0.4017(12) 0.6546(8) 0.032(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.2272(5) . ?
Fe1 P2 2.2337(5) . ?
Fe1 N1 1.8240(16) . ?
Fe1 C1 1.8108(19) . ?
P1 C15 1.8679(19) . ?
P1 C6 1.8345(19) . ?
P1 C12 1.8696(19) . ?
P2 C18 1.8349(18) . ?
P2 C27 1.8757(19) . ?
P2 C24 1.8591(19) . ?
P3 C35 1.851(2) . ?
P3 C36 1.868(2) . ?
P3 C39 1.877(3) . ?
Si2 N2 1.7612(18) . ?
Si2 C46 1.858(2) . ?
Si2 C45 1.871(3) . ?
Si2 C47 1.865(3) . ?
Si1 N2 1.7502(18) . ?
Si1 C43 1.851(2) . ?
Si1 C44 1.880(2) . ?
Si1 C42 1.866(3) . ?
N1 N2 1.404(2) . ?
N1 H1 0.92(3) . ?
N3 C1 1.174(2) . ?
N3 C2 1.459(2) . ?
C15 H15 1.0000 . ?
C15 C17 1.529(3) . ?
C15 C16 1.535(3) . ?
C11 C10 1.409(2) . ?
C11 C6 1.403(3) . ?
C11 B1 1.617(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.384(3) . ?
C6 C7 1.402(3) . ?
C35 C30 1.422(3) . ?
C35 C34 1.412(3) . ?
C30 C31 1.415(3) . ?
C30 B1 1.638(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.400(2) . ?
C19 C20 1.386(3) . ?
C23 C18 1.411(2) . ?
C23 C22 1.407(3) . ?
C23 B1 1.615(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.380(3) . ?
C2 C5 1.526(3) . ?
C2 C4 1.525(3) . ?
C2 C3 1.527(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.384(3) . ?
C12 H12 1.0000 . ?
C12 C14 1.529(3) . ?
C12 C13 1.528(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.387(3) . ?
C20 H20 0.9500 . ?
C8 H8 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.384(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.388(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C32 H32 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C24 1.533(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C27 1.533(3) . ?
C36 H36 1.0000 . ?
C36 C37 1.527(4) . ?
C36 C38 1.528(4) . ?
C27 H27 1.0000 . ?
C27 C28 1.529(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C24 1.527(3) . ?
C24 H24 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.552(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.533(3) . ?
C39 C41 1.536(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
B1 H1A 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 P2 112.84(2) . . ?
N1 Fe1 P1 125.91(5) . . ?
N1 Fe1 P2 115.87(5) . . ?
C1 Fe1 P1 89.40(6) . . ?
C1 Fe1 P2 97.38(6) . . ?
C1 Fe1 N1 106.01(8) . . ?
C15 P1 Fe1 120.48(6) . . ?
C15 P1 C12 104.19(9) . . ?
C6 P1 Fe1 114.56(6) . . ?
C6 P1 C15 104.62(9) . . ?
C6 P1 C12 98.10(8) . . ?
C12 P1 Fe1 112.12(6) . . ?
C18 P2 Fe1 112.59(6) . . ?
C18 P2 C27 98.59(8) . . ?
C18 P2 C24 104.11(8) . . ?
C27 P2 Fe1 109.81(6) . . ?
C24 P2 Fe1 124.71(6) . . ?
C24 P2 C27 103.65(9) . . ?
C35 P3 C36 102.35(10) . . ?
C35 P3 C39 99.60(11) . . ?
C36 P3 C39 104.87(12) . . ?
N2 Si2 C46 109.88(10) . . ?
N2 Si2 C45 97.75(10) . . ?
N2 Si2 C47 109.13(11) . . ?
C46 Si2 C45 114.07(11) . . ?
C46 Si2 C47 111.79(12) . . ?
C47 Si2 C45 113.24(13) . . ?
N2 Si1 C43 112.68(10) . . ?
N2 Si1 C44 97.67(10) . . ?
N2 Si1 C42 113.91(10) . . ?
C43 Si1 C44 109.69(11) . . ?
C43 Si1 C42 110.53(12) . . ?
C42 Si1 C44 111.72(12) . . ?
Fe1 N1 H1 108.9(19) . . ?
N2 N1 Fe1 145.84(14) . . ?
N2 N1 H1 104.4(19) . . ?
C1 N3 C2 172.7(2) . . ?
Si1 N2 Si2 114.23(9) . . ?
N1 N2 Si2 118.48(13) . . ?
N1 N2 Si1 127.18(13) . . ?
P1 C15 H15 106.0 . . ?
C17 C15 P1 109.31(13) . . ?
C17 C15 H15 106.0 . . ?
C17 C15 C16 109.19(17) . . ?
C16 C15 P1 119.51(14) . . ?
C16 C15 H15 106.0 . . ?
C10 C11 B1 118.48(16) . . ?
C6 C11 C10 116.77(16) . . ?
C6 C11 B1 124.34(15) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 C11 122.49(18) . . ?
C9 C10 H10 118.8 . . ?
C10 C9 H9 120.1 . . ?
C10 C9 C8 119.74(18) . . ?
C8 C9 H9 120.1 . . ?
C11 C6 P1 119.67(13) . . ?
C7 C6 P1 119.68(14) . . ?
C7 C6 C11 120.59(17) . . ?
C30 C35 P3 121.54(14) . . ?
C34 C35 P3 119.22(15) . . ?
C34 C35 C30 119.24(17) . . ?
C35 C30 B1 130.77(16) . . ?
C31 C30 C35 116.18(16) . . ?
C31 C30 B1 113.04(15) . . ?
N3 C1 Fe1 175.04(17) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C20 C19 C18 121.16(17) . . ?
C18 C23 B1 125.02(16) . . ?
C22 C23 C18 116.36(16) . . ?
C22 C23 B1 118.34(16) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 C35 122.46(19) . . ?
C33 C34 H34 118.8 . . ?
N3 C2 C5 108.99(16) . . ?
N3 C2 C4 108.20(16) . . ?
N3 C2 C3 108.75(16) . . ?
C5 C2 C3 110.37(17) . . ?
C4 C2 C5 110.62(17) . . ?
C4 C2 C3 109.86(17) . . ?
C19 C18 P2 122.37(14) . . ?
C19 C18 C23 120.49(17) . . ?
C23 C18 P2 117.14(13) . . ?
C23 C22 H22 118.5 . . ?
C21 C22 C23 123.03(18) . . ?
C21 C22 H22 118.5 . . ?
P1 C12 H12 107.6 . . ?
C14 C12 P1 110.41(13) . . ?
C14 C12 H12 107.6 . . ?
C13 C12 P1 113.60(13) . . ?
C13 C12 H12 107.6 . . ?
C13 C12 C14 109.88(18) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.93(19) . . ?
C8 C7 H7 119.5 . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C20 119.50(18) . . ?
C20 C21 H21 120.3 . . ?
C19 C20 C21 119.35(17) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C9 C8 C7 119.44(18) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C34 C33 H33 120.4 . . ?
C34 C33 C32 119.20(18) . . ?
C32 C33 H33 120.4 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C30 C31 H31 118.2 . . ?
C32 C31 C30 123.60(18) . . ?
C32 C31 H31 118.2 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C33 C32 C31 119.27(19) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
P3 C36 H36 109.3 . . ?
C37 C36 P3 109.97(15) . . ?
C37 C36 H36 109.3 . . ?
C37 C36 C38 109.5(2) . . ?
C38 C36 P3 109.36(19) . . ?
C38 C36 H36 109.3 . . ?
P2 C27 H27 105.1 . . ?
C29 C27 P2 115.56(14) . . ?
C29 C27 H27 105.1 . . ?
C28 C27 P2 113.82(14) . . ?
C28 C27 C29 111.00(16) . . ?
C28 C27 H27 105.1 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
P2 C24 H24 107.4 . . ?
C26 C24 P2 111.63(14) . . ?
C26 C24 H24 107.4 . . ?
C25 C24 P2 111.52(13) . . ?
C25 C24 C26 111.16(17) . . ?
C25 C24 H24 107.4 . . ?
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 . . ?
Si2 C45 H45A 110.6 . . ?
Si2 C45 H45B 110.6 . . ?
H45A C45 H45B 108.7 . . ?
C44 C45 Si2 105.76(16) . . ?
C44 C45 H45A 110.6 . . ?
C44 C45 H45B 110.6 . . ?
P3 C39 H39 105.4 . . ?
C40 C39 P3 117.67(18) . . ?
C40 C39 H39 105.4 . . ?
C40 C39 C41 110.5(2) . . ?
C41 C39 P3 111.3(2) . . ?
C41 C39 H39 105.4 . . ?
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 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C44 H44A 109.7 . . ?
Si1 C44 H44B 109.7 . . ?
C45 C44 Si1 109.81(15) . . ?
C45 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
Si2 C47 H47A 109.5 . . ?
Si2 C47 H47B 109.5 . . ?
Si2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C11 B1 C30 110.63(14) . . ?
C11 B1 H1A 105.1 . . ?
C30 B1 H1A 105.1 . . ?
C23 B1 C11 106.32(14) . . ?
C23 B1 C30 123.02(15) . . ?
C23 B1 H1A 105.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_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_Complex5
_database_code_depnum_ccdc_archive 'CCDC 1846407'
_audit_update_record             
;
2018-05-30 deposited with the CCDC.
2018-06-27 downloaded from the CCDC.
;
_audit_creation_date             2018-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H85 B Fe K N2 O P3 Si'
_chemical_formula_sum            'C49 H85 B Fe K N2 O P3 Si'
_chemical_formula_weight         944.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4653(18)
_cell_length_b                   13.091(3)
_cell_length_c                   21.997(3)
_cell_angle_alpha                97.411(10)
_cell_angle_beta                 95.734(4)
_cell_angle_gamma                117.826(8)
_cell_volume                     3095.1(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9536
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.91
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.7201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0758 before and 0.0521 after correction. The Ratio of minimum to maximum transmission is 0.9644. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            173434
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.044
_diffrn_reflns_theta_min         2.255
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20001
_reflns_number_total             25264
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         25264
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.032
_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)+(0.0500P)²+0.9140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1014
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Rigid body (RIGU) restrains
 C46A, C47A, C48A, C49A, O1, O2, C49B, C48B, C47B, C46B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C43B)=Sof(H43B)=Sof(C44B)=Sof(H44D)=
 Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=
 Sof(H44B)=Sof(H44C)=FVAR(1)
 Sof(O2)=Sof(C49B)=Sof(H49C)=Sof(H49D)=Sof(C48B)=Sof(H48C)=Sof(H48D)=Sof(C47B)=
 Sof(H47C)=Sof(H47D)=Sof(C46B)=Sof(H46C)=Sof(H46D)=1-FVAR(2)
 Sof(C46A)=Sof(H46A)=Sof(H46B)=Sof(C47A)=Sof(H47A)=Sof(H47B)=Sof(C48A)=
 Sof(H48A)=Sof(H48B)=Sof(C49A)=Sof(H49A)=Sof(H49B)=Sof(O1)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C22(H22), C31(H31), C37(H37), C7(H7), C10(H10), C43A(H43A), B1(H1), C34(H34),
 C40(H40), C19(H19), C43B(H43B)
4.b Secondary CH2 refined with riding coordinates:
 C46A(H46A,H46B), C47A(H47A,H47B), C48A(H48A,H48B), C49A(H49A,H49B), C49B(H49C,
 H49D), C48B(H48C,H48D), C47B(H47C,H47D), C46B(H46C,H46D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C29(H29), C28(H28), C15(H15), C26(H26), C27(H27), C5(H5), C18(H18),
 C16(H16), C4(H4), C17(H17), C6(H6)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C), C45(H45A,H45B,
 H45C), C45(H45D,H45E,H45F), C39(H39A,H39B,H39C), C35(H35A,H35B,H35C), C8(H8A,
 H8B,H8C), C11(H11A,H11B,H11C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C),
 C33(H33A,H33B,H33C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C41(H41A,H41B,H41C), C44A(H44A,H44B,H44C),
 C12(H12A,H12B,H12C), C44B(H44D,H44E,H44F)
;
_atom_sites_solution_hydrogens   mixed
_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 0.51083(2) 0.55411(2) 0.25287(2) 0.01005(3) Uani 1 1 d . . . . .
P1 P 0.48810(2) 0.39558(2) 0.28877(2) 0.01134(5) Uani 1 1 d . . . . .
P2 P 0.54084(3) 0.55805(3) 0.15725(2) 0.01240(5) Uani 1 1 d . . . . .
K1 K 0.71671(2) 0.85442(2) 0.28473(2) 0.01685(5) Uani 1 1 d . . . . .
P3 P 0.81198(2) 0.71838(2) 0.41719(2) 0.01196(5) Uani 1 1 d . . . . .
Si1 Si 0.35214(3) 0.75690(3) 0.33863(2) 0.01839(7) Uani 1 1 d . . . . .
C20 C 0.35212(12) 0.33880(11) 0.08828(6) 0.0227(2) Uani 1 1 d . . . . .
H20A H 0.4148 0.3137 0.0868 0.034 Uiso 1 1 calc GR . . . .
H20B H 0.2870 0.2960 0.0513 0.034 Uiso 1 1 calc GR . . . .
H20C H 0.3164 0.3218 0.1259 0.034 Uiso 1 1 calc GR . . . .
N2 N 0.47000(9) 0.74484(9) 0.30721(5) 0.01796(18) Uani 1 1 d . . . . .
C2 C 0.74521(9) 0.49429(9) 0.30992(5) 0.01153(17) Uani 1 1 d . . . . .
C9 C 0.46054(12) 0.47175(12) 0.40757(6) 0.0213(2) Uani 1 1 d . . . . .
H9A H 0.5401 0.4800 0.4254 0.032 Uiso 1 1 calc GR . . . .
H9B H 0.4084 0.4585 0.4394 0.032 Uiso 1 1 calc GR . . . .
H9C H 0.4740 0.5439 0.3931 0.032 Uiso 1 1 calc GR . . . .
C3 C 0.85491(10) 0.49372(10) 0.33256(5) 0.01431(18) Uani 1 1 d . . . . .
H3 H 0.9305 0.5505 0.3235 0.017 Uiso 1 1 calc R . . . .
C29 C 0.98440(10) 0.91042(10) 0.37067(5) 0.01589(19) Uani 1 1 d . . . . .
H29 H 1.0032 0.9526 0.4122 0.019 Uiso 1 1 calc R . . . .
C24 C 0.55301(12) 0.78310(11) 0.15505(6) 0.0219(2) Uani 1 1 d . . . . .
H24A H 0.4875 0.7655 0.1202 0.033 Uiso 1 1 calc GR . . . .
H24B H 0.6133 0.8673 0.1633 0.033 Uiso 1 1 calc GR . . . .
H24C H 0.5171 0.7628 0.1923 0.033 Uiso 1 1 calc GR . . . .
C28 C 1.04563(11) 0.96967(11) 0.32611(6) 0.0192(2) Uani 1 1 d . . . . .
H28 H 1.1039 1.0514 0.3369 0.023 Uiso 1 1 calc R . . . .
C30 C 0.89562(9) 0.79016(9) 0.35621(5) 0.01219(17) Uani 1 1 d . . . . .
C13 C 0.65985(10) 0.51773(10) 0.14255(5) 0.01392(18) Uani 1 1 d . . . . .
C22 C 0.61766(11) 0.71032(10) 0.13821(5) 0.0173(2) Uani 1 1 d . . . . .
H22 H 0.7004 0.7533 0.1662 0.021 Uiso 1 1 calc R . . . .
C25 C 0.86564(9) 0.72481(9) 0.29387(5) 0.01169(17) Uani 1 1 d . . . . .
C15 C 0.84246(11) 0.51178(11) 0.18322(5) 0.0179(2) Uani 1 1 d . . . . .
H15 H 0.9057 0.5283 0.2170 0.021 Uiso 1 1 calc R . . . .
C26 C 0.93251(10) 0.78795(10) 0.25068(5) 0.01552(19) Uani 1 1 d . . . . .
H26 H 0.9170 0.7469 0.2091 0.019 Uiso 1 1 calc R . . . .
C31 C 0.81398(10) 0.84398(10) 0.46960(5) 0.01362(18) Uani 1 1 d . . . . .
H31 H 0.9013 0.9070 0.4856 0.016 Uiso 1 1 calc R . . . .
N1 N 0.48414(8) 0.65831(8) 0.28887(4) 0.01286(16) Uani 1 1 d . . . . .
C45 C 0.32276(14) 0.95353(13) 0.38841(8) 0.0308(3) Uani 1 1 d . . . . .
H45A H 0.2378 0.9064 0.3654 0.046 Uiso 0.771(6) 1 calc GR . P A 1
H45B H 0.3495 1.0374 0.3908 0.046 Uiso 0.771(6) 1 calc GR . P A 1
H45C H 0.3266 0.9374 0.4306 0.046 Uiso 0.771(6) 1 calc GR . P A 1
H45D H 0.2760 0.9410 0.3471 0.046 Uiso 0.229(6) 1 calc GR . P A 2
H45E H 0.3611 1.0368 0.4086 0.046 Uiso 0.229(6) 1 calc GR . P A 2
H45F H 0.2670 0.9049 0.4139 0.046 Uiso 0.229(6) 1 calc GR . P A 2
C27 C 1.02013(11) 0.90742(11) 0.26578(6) 0.0195(2) Uani 1 1 d . . . . .
H27 H 1.0621 0.9459 0.2349 0.023 Uiso 1 1 calc R . . . .
C37 C 0.20953(12) 0.68690(13) 0.27539(7) 0.0252(3) Uani 1 1 d . . . . .
H37 H 0.1438 0.6977 0.2931 0.030 Uiso 1 1 calc R . . . .
C14 C 0.74847(10) 0.53912(10) 0.19492(5) 0.01289(17) Uani 1 1 d . . . . .
C7 C 0.39671(10) 0.36692(10) 0.35251(5) 0.0164(2) Uani 1 1 d . . . . .
H7 H 0.3909 0.2954 0.3669 0.020 Uiso 1 1 calc R . . . .
C5 C 0.74752(11) 0.33087(10) 0.38293(6) 0.0187(2) Uani 1 1 d . . . . .
H5 H 0.7482 0.2771 0.4079 0.022 Uiso 1 1 calc R . . . .
C10 C 0.41144(10) 0.24658(10) 0.23520(5) 0.0169(2) Uani 1 1 d . . . . .
H10 H 0.3409 0.2422 0.2068 0.020 Uiso 1 1 calc R . . . .
C43A C 0.40679(18) 0.92164(16) 0.35508(11) 0.0173(4) Uani 0.771(6) 1 d . . P A
1
H43A H 0.4048 0.9450 0.3136 0.021 Uiso 0.771(6) 1 calc R . P A 1
C39 C 0.23057(17) 0.74356(18) 0.21762(8) 0.0423(4) Uani 1 1 d . . . . .
H39A H 0.2572 0.8277 0.2299 0.063 Uiso 1 1 calc GR . . . .
H39B H 0.1535 0.7052 0.1871 0.063 Uiso 1 1 calc GR . . . .
H39C H 0.2944 0.7339 0.1991 0.063 Uiso 1 1 calc GR . . . .
C35 C 1.04295(11) 0.80865(11) 0.50463(6) 0.0219(2) Uani 1 1 d . . . . .
H35A H 1.0819 0.8676 0.4792 0.033 Uiso 1 1 calc GR . . . .
H35B H 1.1033 0.7882 0.5233 0.033 Uiso 1 1 calc GR . . . .
H35C H 1.0136 0.8409 0.5377 0.033 Uiso 1 1 calc GR . . . .
C8 C 0.26571(11) 0.34286(12) 0.32732(6) 0.0221(2) Uani 1 1 d . . . . .
H8A H 0.2703 0.4116 0.3120 0.033 Uiso 1 1 calc GR . . . .
H8B H 0.2174 0.3279 0.3608 0.033 Uiso 1 1 calc GR . . . .
H8C H 0.2260 0.2738 0.2931 0.033 Uiso 1 1 calc GR . . . .
C18 C 0.66441(11) 0.46758(11) 0.08313(5) 0.0193(2) Uani 1 1 d . . . . .
H18 H 0.6035 0.4532 0.0486 0.023 Uiso 1 1 calc R . . . .
C11 C 0.49979(12) 0.23847(11) 0.19367(6) 0.0219(2) Uani 1 1 d . . . . .
H11A H 0.5366 0.3095 0.1758 0.033 Uiso 1 1 calc GR . . . .
H11B H 0.4542 0.1689 0.1600 0.033 Uiso 1 1 calc GR . . . .
H11C H 0.5651 0.2319 0.2186 0.033 Uiso 1 1 calc GR . . . .
B1 B 0.75130(10) 0.58903(10) 0.26762(5) 0.01120(19) Uani 1 1 d . . . . .
H1 H 0.6733 0.5932 0.2682 0.013 Uiso 1 1 calc R . . . .
C16 C 0.84639(12) 0.46174(13) 0.12430(6) 0.0237(2) Uani 1 1 d . . . . .
H16 H 0.9105 0.4434 0.1186 0.028 Uiso 1 1 calc R . . . .
C32 C 0.74401(11) 0.89478(11) 0.43441(5) 0.0175(2) Uani 1 1 d . . . . .
H32A H 0.7963 0.9455 0.4085 0.026 Uiso 1 1 calc GR . . . .
H32B H 0.7224 0.9411 0.4644 0.026 Uiso 1 1 calc GR . . . .
H32C H 0.6686 0.8302 0.4079 0.026 Uiso 1 1 calc GR . . . .
C4 C 0.85648(10) 0.41303(10) 0.36772(5) 0.0179(2) Uani 1 1 d . . . . .
H4 H 0.9319 0.4142 0.3813 0.021 Uiso 1 1 calc R . . . .
C17 C 0.75617(13) 0.43860(13) 0.07383(6) 0.0244(3) Uani 1 1 d . . . . .
H17 H 0.7573 0.4034 0.0335 0.029 Uiso 1 1 calc R . . . .
C1 C 0.63471(9) 0.40703(9) 0.32388(5) 0.01230(17) Uani 1 1 d . . . . .
C36 C 0.87553(13) 0.60057(12) 0.50066(6) 0.0240(2) Uani 1 1 d . . . . .
H36A H 0.8511 0.6304 0.5369 0.036 Uiso 1 1 calc GR . . . .
H36B H 0.9356 0.5762 0.5147 0.036 Uiso 1 1 calc GR . . . .
H36C H 0.8027 0.5328 0.4741 0.036 Uiso 1 1 calc GR . . . .
C33 C 0.75305(11) 0.79758(11) 0.52455(5) 0.0189(2) Uani 1 1 d . . . . .
H33A H 0.6710 0.7294 0.5087 0.028 Uiso 1 1 calc GR . . . .
H33B H 0.7452 0.8597 0.5504 0.028 Uiso 1 1 calc GR . . . .
H33C H 0.8040 0.7740 0.5497 0.028 Uiso 1 1 calc GR . . . .
C38 C 0.16211(13) 0.55404(14) 0.25630(7) 0.0303(3) Uani 1 1 d . . . . .
H38A H 0.2272 0.5408 0.2417 0.045 Uiso 1 1 calc GR . . . .
H38B H 0.0900 0.5195 0.2227 0.045 Uiso 1 1 calc GR . . . .
H38C H 0.1388 0.5169 0.2923 0.045 Uiso 1 1 calc GR . . . .
C42 C 0.41684(13) 0.73335(16) 0.46349(7) 0.0345(3) Uani 1 1 d . . . . .
H42A H 0.4946 0.7455 0.4510 0.052 Uiso 1 1 calc GR . . . .
H42B H 0.3961 0.6809 0.4935 0.052 Uiso 1 1 calc GR . . . .
H42C H 0.4258 0.8094 0.4827 0.052 Uiso 1 1 calc GR . . . .
C34 C 0.93369(10) 0.69790(10) 0.46344(5) 0.01608(19) Uani 1 1 d . . . . .
H34 H 0.9698 0.6675 0.4319 0.019 Uiso 1 1 calc R . . . .
C40 C 0.31387(11) 0.67759(11) 0.40601(6) 0.0198(2) Uani 1 1 d . . . . .
H40 H 0.3009 0.5965 0.3911 0.024 Uiso 1 1 calc R . . . .
C6 C 0.63723(10) 0.32832(10) 0.36108(5) 0.01622(19) Uani 1 1 d . . . . .
H6 H 0.5626 0.2725 0.3715 0.019 Uiso 1 1 calc R . . . .
C21 C 0.31246(12) 0.50934(13) 0.09004(6) 0.0267(3) Uani 1 1 d . . . . .
H21A H 0.2849 0.5047 0.1303 0.040 Uiso 1 1 calc GR . . . .
H21B H 0.2422 0.4570 0.0565 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.3469 0.5906 0.0836 0.040 Uiso 1 1 calc GR . . . .
C23 C 0.64468(14) 0.71683(12) 0.07204(6) 0.0254(3) Uani 1 1 d . . . . .
H23A H 0.6873 0.6719 0.0620 0.038 Uiso 1 1 calc GR . . . .
H23B H 0.6970 0.7993 0.0694 0.038 Uiso 1 1 calc GR . . . .
H23C H 0.5670 0.6835 0.0424 0.038 Uiso 1 1 calc GR . . . .
C41 C 0.19284(12) 0.66257(13) 0.42512(8) 0.0289(3) Uani 1 1 d . . . . .
H41A H 0.2007 0.7403 0.4391 0.043 Uiso 1 1 calc GR . . . .
H41B H 0.1755 0.6189 0.4591 0.043 Uiso 1 1 calc GR . . . .
H41C H 0.1251 0.6189 0.3893 0.043 Uiso 1 1 calc GR . . . .
C44A C 0.53988(17) 0.99837(15) 0.39096(13) 0.0258(5) Uani 0.771(6) 1 d . . P A
1
H44A H 0.5463 0.9783 0.4321 0.039 Uiso 0.771(6) 1 calc GR . P A 1
H44B H 0.5620 1.0817 0.3960 0.039 Uiso 0.771(6) 1 calc GR . P A 1
H44C H 0.5962 0.9841 0.3676 0.039 Uiso 0.771(6) 1 calc GR . P A 1
C19 C 0.41176(10) 0.47132(10) 0.08959(5) 0.0170(2) Uani 1 1 d . . . . .
H19 H 0.4461 0.4864 0.0505 0.020 Uiso 1 1 calc R . . . .
C12 C 0.35776(12) 0.13712(11) 0.26430(6) 0.0245(2) Uani 1 1 d . . . . .
H12A H 0.4246 0.1345 0.2904 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.3152 0.0663 0.2312 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.2991 0.1403 0.2900 0.037 Uiso 1 1 calc GR . . . .
C46A C 0.7448(13) 1.1215(12) 0.2479(7) 0.085(4) Uani 0.416(9) 1 d . U P B 1
H46A H 0.7813 1.1815 0.2871 0.101 Uiso 0.416(9) 1 calc R . P B 1
H46B H 0.6549 1.0726 0.2459 0.101 Uiso 0.416(9) 1 calc R . P B 1
C47A C 0.7743(10) 1.1784(10) 0.1892(5) 0.074(3) Uani 0.416(9) 1 d . U P B 1
H47A H 0.7699 1.2525 0.1936 0.089 Uiso 0.416(9) 1 calc R . P B 1
H47B H 0.7178 1.1235 0.1507 0.089 Uiso 0.416(9) 1 calc R . P B 1
C48A C 0.9104(10) 1.2021(9) 0.1894(6) 0.086(3) Uani 0.416(9) 1 d . U P B 1
H48A H 0.9343 1.2121 0.1481 0.104 Uiso 0.416(9) 1 calc R . P B 1
H48B H 0.9707 1.2715 0.2215 0.104 Uiso 0.416(9) 1 calc R . P B 1
C49A C 0.8971(7) 1.0965(8) 0.2043(6) 0.076(3) Uani 0.416(9) 1 d . U P B 1
H49A H 0.9764 1.1103 0.2275 0.092 Uiso 0.416(9) 1 calc R . P B 1
H49B H 0.8746 1.0377 0.1655 0.092 Uiso 0.416(9) 1 calc R . P B 1
C43B C 0.4298(7) 0.9166(6) 0.3812(5) 0.0286(17) Uani 0.229(6) 1 d . . P A 2
H43B H 0.4683 0.9204 0.4241 0.034 Uiso 0.229(6) 1 calc R . P A 2
C44B C 0.5306(7) 0.9970(6) 0.3512(6) 0.038(2) Uani 0.229(6) 1 d . . P A 2
H44D H 0.5951 0.9742 0.3519 0.056 Uiso 0.229(6) 1 calc GR . P A 2
H44E H 0.5658 1.0784 0.3740 0.056 Uiso 0.229(6) 1 calc GR . P A 2
H44F H 0.4970 0.9913 0.3079 0.056 Uiso 0.229(6) 1 calc GR . P A 2
H H 0.3863(16) 0.4711(16) 0.2210(8) 0.034(5) Uiso 1 1 d . . . . .
O1 O 0.8040(6) 1.0522(5) 0.2412(3) 0.0385(10) Uani 0.416(9) 1 d . U P B 1
O2 O 0.7912(4) 1.0690(4) 0.2631(3) 0.0530(12) Uani 0.584(9) 1 d . U P B 2
C49B C 0.9148(4) 1.1532(6) 0.2627(6) 0.129(4) Uani 0.584(9) 1 d . U P B 2
H49C H 0.9586 1.1923 0.3061 0.154 Uiso 0.584(9) 1 calc R . P B 2
H49D H 0.9573 1.1126 0.2440 0.154 Uiso 0.584(9) 1 calc R . P B 2
C48B C 0.9200(5) 1.2371(5) 0.2292(5) 0.093(3) Uani 0.584(9) 1 d . U P B 2
H48C H 0.9763 1.3170 0.2544 0.111 Uiso 0.584(9) 1 calc R . P B 2
H48D H 0.9523 1.2282 0.1907 0.111 Uiso 0.584(9) 1 calc R . P B 2
C47B C 0.8099(6) 1.2242(4) 0.2150(3) 0.0603(14) Uani 0.584(9) 1 d . U P B 2
H47C H 0.7859 1.2099 0.1691 0.072 Uiso 0.584(9) 1 calc R . P B 2
H47D H 0.8092 1.2969 0.2334 0.072 Uiso 0.584(9) 1 calc R . P B 2
C46B C 0.7182(5) 1.1198(5) 0.2402(3) 0.0385(10) Uani 0.584(9) 1 d . U P B 2
H46C H 0.6852 1.1466 0.2742 0.046 Uiso 0.584(9) 1 calc R . P B 2
H46D H 0.6487 1.0623 0.2067 0.046 Uiso 0.584(9) 1 calc R . P B 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 2.2202(6) . ?
Fe1 P2 2.1758(4) . ?
Fe1 N1 1.6721(10) . ?
Fe1 H 1.447(18) . ?
P1 C7 1.8602(11) . ?
P1 C10 1.8836(12) . ?
P1 C1 1.8415(11) . ?
P2 C13 1.8349(11) . ?
P2 C22 1.8919(13) . ?
P2 C19 1.8637(11) . ?
K1 N2 2.8510(11) . ?
K1 C29 3.3681(12) . ?
K1 C30 3.0896(11) . ?
K1 C25 3.0529(11) . ?
K1 C26 3.3128(12) . ?
K1 N1 2.8580(11) . ?
K1 O1 2.650(5) . ?
K1 O2 2.641(4) . ?
P3 C30 1.8601(11) . ?
P3 C31 1.8708(12) . ?
P3 C34 1.8843(11) . ?
Si1 N2 1.7470(10) . ?
Si1 C37 1.8951(14) . ?
Si1 C43A 1.9036(19) . ?
Si1 C40 1.8916(14) . ?
Si1 C43B 1.900(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C19 1.5303(18) . ?
N2 N1 1.2489(13) . ?
C2 C3 1.4115(14) . ?
C2 B1 1.6230(16) . ?
C2 C1 1.4152(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C7 1.5306(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3935(16) . ?
C29 H29 0.9500 . ?
C29 C28 1.3921(16) . ?
C29 C30 1.4065(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C22 1.5427(17) . ?
C28 H28 0.9500 . ?
C28 C27 1.3862(17) . ?
C30 C25 1.4313(14) . ?
C13 C14 1.4141(15) . ?
C13 C18 1.4039(15) . ?
C22 H22 1.0000 . ?
C22 C23 1.5304(16) . ?
C25 C26 1.4136(15) . ?
C25 B1 1.6522(16) . ?
C15 H15 0.9500 . ?
C15 C14 1.4124(15) . ?
C15 C16 1.3910(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.3957(17) . ?
C31 H31 1.0000 . ?
C31 C32 1.5301(16) . ?
C31 C33 1.5326(16) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 H45D 0.9800 . ?
C45 H45E 0.9800 . ?
C45 H45F 0.9800 . ?
C45 C43A 1.514(2) . ?
C45 C43B 1.632(7) . ?
C27 H27 0.9500 . ?
C37 H37 1.0000 . ?
C37 C39 1.537(2) . ?
C37 C38 1.534(2) . ?
C14 B1 1.6380(15) . ?
C7 H7 1.0000 . ?
C7 C8 1.5385(16) . ?
C5 H5 0.9500 . ?
C5 C4 1.3904(17) . ?
C5 C6 1.3941(15) . ?
C10 H10 1.0000 . ?
C10 C11 1.5310(17) . ?
C10 C12 1.5291(17) . ?
C43A H43A 1.0000 . ?
C43A C44A 1.537(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C34 1.5326(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.3879(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
B1 H1 1.0000 . ?
C16 H16 0.9500 . ?
C16 C17 1.3910(18) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C1 C6 1.4051(15) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C34 1.5312(17) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C40 1.5304(18) . ?
C34 H34 1.0000 . ?
C40 H40 1.0000 . ?
C40 C41 1.5370(17) . ?
C6 H6 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C19 1.5351(17) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C19 H19 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A C47A 1.565(17) . ?
C46A O1 1.415(11) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C47A C48A 1.576(12) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C48A C49A 1.399(9) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C49A O1 1.422(8) . ?
C43B H43B 1.0000 . ?
C43B C44B 1.495(12) . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
O2 C49B 1.417(6) . ?
O2 C46B 1.444(6) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C49B C48B 1.380(8) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C48B C47B 1.301(8) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C47B C46B 1.532(10) . ?
C46B H46C 0.9900 . ?
C46B H46D 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 H 80.7(7) . . ?
P2 Fe1 P1 116.585(16) . . ?
P2 Fe1 H 81.3(7) . . ?
N1 Fe1 P1 125.04(4) . . ?
N1 Fe1 P2 117.58(3) . . ?
N1 Fe1 H 98.7(7) . . ?
C7 P1 Fe1 112.77(4) . . ?
C7 P1 C10 102.20(5) . . ?
C10 P1 Fe1 120.62(4) . . ?
C1 P1 Fe1 113.66(4) . . ?
C1 P1 C7 103.73(5) . . ?
C1 P1 C10 101.85(5) . . ?
C13 P2 Fe1 111.25(4) . . ?
C13 P2 C22 98.17(5) . . ?
C13 P2 C19 105.20(5) . . ?
C22 P2 Fe1 114.87(4) . . ?
C19 P2 Fe1 121.63(4) . . ?
C19 P2 C22 102.77(5) . . ?
N2 K1 C29 131.58(3) . . ?
N2 K1 C30 116.07(3) . . ?
N2 K1 C25 119.25(3) . . ?
N2 K1 C26 140.51(3) . . ?
N2 K1 N1 25.27(3) . . ?
C30 K1 C29 24.68(3) . . ?
C30 K1 C26 44.06(3) . . ?
C25 K1 C29 44.65(3) . . ?
C25 K1 C30 26.94(3) . . ?
C25 K1 C26 25.24(3) . . ?
C26 K1 C29 48.58(3) . . ?
N1 K1 C29 123.11(3) . . ?
N1 K1 C30 100.85(3) . . ?
N1 K1 C25 96.26(3) . . ?
N1 K1 C26 115.43(3) . . ?
O1 K1 N2 120.01(14) . . ?
O1 K1 C29 97.17(15) . . ?
O1 K1 C30 120.15(15) . . ?
O1 K1 C25 120.19(14) . . ?
O1 K1 C26 96.12(14) . . ?
O1 K1 N1 139.00(15) . . ?
O2 K1 N2 112.87(11) . . ?
O2 K1 C29 97.03(10) . . ?
O2 K1 C30 121.46(10) . . ?
O2 K1 C25 127.81(11) . . ?
O2 K1 C26 105.40(12) . . ?
O2 K1 N1 135.35(10) . . ?
C30 P3 C31 102.59(5) . . ?
C30 P3 C34 100.56(5) . . ?
C31 P3 C34 102.20(5) . . ?
N2 Si1 C37 108.25(6) . . ?
N2 Si1 C43A 104.36(6) . . ?
N2 Si1 C40 111.25(5) . . ?
N2 Si1 C43B 103.6(2) . . ?
C37 Si1 C43A 106.44(9) . . ?
C37 Si1 C43B 123.8(3) . . ?
C40 Si1 C37 108.58(6) . . ?
C40 Si1 C43A 117.54(8) . . ?
C40 Si1 C43B 101.0(3) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
Si1 N2 K1 149.21(5) . . ?
N1 N2 K1 77.68(6) . . ?
N1 N2 Si1 132.31(9) . . ?
C3 C2 B1 119.19(9) . . ?
C3 C2 C1 116.70(10) . . ?
C1 C2 B1 124.05(9) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.48(10) . . ?
C4 C3 H3 118.8 . . ?
K1 C29 H29 116.0 . . ?
C28 C29 K1 88.52(7) . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.21(10) . . ?
C30 C29 K1 66.51(6) . . ?
C30 C29 H29 118.9 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
C29 C28 H28 120.6 . . ?
C27 C28 C29 118.86(11) . . ?
C27 C28 H28 120.6 . . ?
P3 C30 K1 103.53(4) . . ?
C29 C30 K1 88.82(7) . . ?
C29 C30 P3 119.89(8) . . ?
C29 C30 C25 119.89(10) . . ?
C25 C30 K1 75.10(6) . . ?
C25 C30 P3 120.15(8) . . ?
C14 C13 P2 116.35(8) . . ?
C18 C13 P2 122.95(8) . . ?
C18 C13 C14 120.70(10) . . ?
P2 C22 H22 105.2 . . ?
C24 C22 P2 113.92(8) . . ?
C24 C22 H22 105.2 . . ?
C23 C22 P2 116.29(9) . . ?
C23 C22 C24 109.86(10) . . ?
C23 C22 H22 105.2 . . ?
C30 C25 K1 77.96(6) . . ?
C30 C25 B1 125.43(9) . . ?
C26 C25 K1 87.72(7) . . ?
C26 C25 C30 115.82(10) . . ?
C26 C25 B1 118.40(9) . . ?
B1 C25 K1 98.21(6) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C16 C15 C14 122.77(11) . . ?
K1 C26 H26 114.5 . . ?
C25 C26 K1 67.05(6) . . ?
C25 C26 H26 118.2 . . ?
C27 C26 K1 89.86(7) . . ?
C27 C26 C25 123.53(10) . . ?
C27 C26 H26 118.2 . . ?
P3 C31 H31 109.4 . . ?
C32 C31 P3 110.63(7) . . ?
C32 C31 H31 109.4 . . ?
C32 C31 C33 110.11(9) . . ?
C33 C31 P3 107.96(8) . . ?
C33 C31 H31 109.4 . . ?
Fe1 N1 K1 96.48(4) . . ?
N2 N1 Fe1 169.31(9) . . ?
N2 N1 K1 77.05(6) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H45D C45 H45E 109.5 . . ?
H45D C45 H45F 109.5 . . ?
H45E C45 H45F 109.5 . . ?
C43A C45 H45A 109.5 . . ?
C43A C45 H45B 109.5 . . ?
C43A C45 H45C 109.5 . . ?
C43B C45 H45D 109.5 . . ?
C43B C45 H45E 109.5 . . ?
C43B C45 H45F 109.5 . . ?
C28 C27 C26 119.65(11) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
Si1 C37 H37 107.7 . . ?
C39 C37 Si1 113.11(11) . . ?
C39 C37 H37 107.7 . . ?
C38 C37 Si1 110.42(9) . . ?
C38 C37 H37 107.7 . . ?
C38 C37 C39 109.91(14) . . ?
C13 C14 B1 126.79(9) . . ?
C15 C14 C13 116.30(10) . . ?
C15 C14 B1 116.89(9) . . ?
P1 C7 H7 108.7 . . ?
C9 C7 P1 110.19(8) . . ?
C9 C7 H7 108.7 . . ?
C9 C7 C8 111.17(10) . . ?
C8 C7 P1 109.26(8) . . ?
C8 C7 H7 108.7 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.22(10) . . ?
C6 C5 H5 120.4 . . ?
P1 C10 H10 106.4 . . ?
C11 C10 P1 109.93(8) . . ?
C11 C10 H10 106.4 . . ?
C12 C10 P1 118.12(9) . . ?
C12 C10 H10 106.4 . . ?
C12 C10 C11 108.88(10) . . ?
Si1 C43A H43A 106.6 . . ?
C45 C43A Si1 113.27(12) . . ?
C45 C43A H43A 106.6 . . ?
C45 C43A C44A 108.76(17) . . ?
C44A C43A Si1 114.48(14) . . ?
C44A C43A H43A 106.6 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.27(11) . . ?
C17 C18 H18 119.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 B1 C25 115.07(8) . . ?
C2 B1 C14 109.90(9) . . ?
C2 B1 H1 106.3 . . ?
C25 B1 H1 106.3 . . ?
C14 B1 C25 112.27(9) . . ?
C14 B1 H1 106.3 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.77(11) . . ?
C17 C16 H16 120.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.89(10) . . ?
C5 C4 H4 120.1 . . ?
C18 C17 C16 119.14(11) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C2 C1 P1 117.97(8) . . ?
C6 C1 P1 121.37(8) . . ?
C6 C1 C2 120.60(9) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
P3 C34 H34 105.7 . . ?
C35 C34 P3 116.94(8) . . ?
C35 C34 H34 105.7 . . ?
C36 C34 P3 110.94(8) . . ?
C36 C34 C35 111.04(10) . . ?
C36 C34 H34 105.7 . . ?
Si1 C40 H40 106.7 . . ?
C42 C40 Si1 114.24(9) . . ?
C42 C40 H40 106.7 . . ?
C42 C40 C41 109.56(11) . . ?
C41 C40 Si1 112.44(9) . . ?
C41 C40 H40 106.7 . . ?
C5 C6 C1 121.02(11) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
P2 C19 H19 108.1 . . ?
C20 C19 P2 111.80(8) . . ?
C20 C19 C21 109.18(11) . . ?
C20 C19 H19 108.1 . . ?
C21 C19 P2 111.40(8) . . ?
C21 C19 H19 108.1 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H46A C46A H46B 109.6 . . ?
C47A C46A H46A 112.0 . . ?
C47A C46A H46B 112.0 . . ?
O1 C46A H46A 112.0 . . ?
O1 C46A H46B 112.0 . . ?
O1 C46A C47A 99.1(9) . . ?
C46A C47A H47A 111.6 . . ?
C46A C47A H47B 111.6 . . ?
C46A C47A C48A 101.1(8) . . ?
H47A C47A H47B 109.4 . . ?
C48A C47A H47A 111.6 . . ?
C48A C47A H47B 111.6 . . ?
C47A C48A H48A 112.0 . . ?
C47A C48A H48B 112.0 . . ?
H48A C48A H48B 109.7 . . ?
C49A C48A C47A 98.9(6) . . ?
C49A C48A H48A 112.0 . . ?
C49A C48A H48B 112.0 . . ?
C48A C49A H49A 109.6 . . ?
C48A C49A H49B 109.6 . . ?
C48A C49A O1 110.2(5) . . ?
H49A C49A H49B 108.1 . . ?
O1 C49A H49A 109.6 . . ?
O1 C49A H49B 109.6 . . ?
Si1 C43B H43B 107.3 . . ?
C45 C43B Si1 108.0(5) . . ?
C45 C43B H43B 107.3 . . ?
C44B C43B Si1 112.7(6) . . ?
C44B C43B C45 113.9(6) . . ?
C44B C43B H43B 107.3 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C46A O1 K1 118.9(7) . . ?
C46A O1 C49A 111.5(7) . . ?
C49A O1 K1 129.3(4) . . ?
C49B O2 K1 125.6(3) . . ?
C49B O2 C46B 104.9(4) . . ?
C46B O2 K1 128.9(4) . . ?
O2 C49B H49C 109.3 . . ?
O2 C49B H49D 109.3 . . ?
H49C C49B H49D 108.0 . . ?
C48B C49B O2 111.4(4) . . ?
C48B C49B H49C 109.3 . . ?
C48B C49B H49D 109.3 . . ?
C49B C48B H48C 109.8 . . ?
C49B C48B H48D 109.8 . . ?
H48C C48B H48D 108.3 . . ?
C47B C48B C49B 109.4(5) . . ?
C47B C48B H48C 109.8 . . ?
C47B C48B H48D 109.8 . . ?
C48B C47B H47C 109.8 . . ?
C48B C47B H47D 109.8 . . ?
C48B C47B C46B 109.2(5) . . ?
H47C C47B H47D 108.3 . . ?
C46B C47B H47C 109.8 . . ?
C46B C47B H47D 109.8 . . ?
O2 C46B C47B 103.5(5) . . ?
O2 C46B H46C 111.1 . . ?
O2 C46B H46D 111.1 . . ?
C47B C46B H46C 111.1 . . ?
C47B C46B H46D 111.1 . . ?
H46C C46B H46D 109.0 . . ?

_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 -0.869 -0.119 0.000 673.6 35.9 None

_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_tBuNCB-Hcation
_database_code_depnum_ccdc_archive 'CCDC 1846409'
_audit_update_record             
;
2018-05-30 deposited with the CCDC.
2018-06-27 downloaded from the CCDC.
;
_audit_creation_date             2018-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C41 H64 B Fe N P3, C32 H12 B F24, 1.24(C5 H12)'
_chemical_formula_sum            'C79.22 H90.92 B2 F24 Fe N P3'
_chemical_formula_weight         1683.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   27.577(3)
_cell_length_b                   15.5573(16)
_cell_length_c                   38.526(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.8630(10)
_cell_angle_gamma                90
_cell_volume                     16232(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0595 before and 0.0553 after correction. The Ratio of minimum to maximum transmission is 0.9209. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6962
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            249578
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.670
_diffrn_reflns_theta_min         1.415
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25101
_reflns_number_total             34202
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.549
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2297
_refine_ls_number_reflns         34202
_refine_ls_number_restraints     783
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0748
_refine_ls_restrained_S_all      1.128
_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)+(0.0600P)²+64.7430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1984
_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. Uiso/Uaniso restraints and constraints
C163 \\sim C165 \\sim C158 \\sim C161 \\sim C159 \\sim C157 \\sim C166 \\sim
C164 \\sim C162 \\sim C160: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
F8A \\sim F7A \\sim F9A \\sim C97 \\sim F7B \\sim F8B \\sim F9B: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
F24A \\sim F22A \\sim C114 \\sim F23A \\sim F24B \\sim F23B \\sim F22B: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
F41A \\sim F40A \\sim F42A \\sim C138 \\sim F41B \\sim F40B \\sim F42B: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
F31A \\sim F32A \\sim F33A \\sim C129 \\sim F32B \\sim F31B \\sim F33B: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
F5A \\sim F4A \\sim F6A \\sim C89 \\sim F5B \\sim F6B \\sim F4B: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C147 \\sim C148 \\sim C149 \\sim C150 \\sim C151: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 C163, C165, C158, C161, C159, C157, C166, C164, C162, C160
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F8A, F7A, F9A, C97, F7B, F8B, F9B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F24A, F22A, C114, F23A, F24B, F23B, F22B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F41A, F40A, F42A, C138, F41B, F40B, F42B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F35A, F36A, F34A, C130, F34B, F35B, F36B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F31A, F32A, F33A, C129, F32B, F31B, F33B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F25A, F27A, F26A, C121, F26B, F27B, F25B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F5A, F4A, F6A, C89, F5B, F6B, F4B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C151, C150, C149, C148, C147
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F7B)=Sof(F8B)=Sof(F9B)=1-FVAR(1)
 Sof(F8A)=Sof(F7A)=Sof(F9A)=FVAR(1)
 Sof(F5B)=Sof(F6B)=Sof(F4B)=1-FVAR(2)
 Sof(F5A)=Sof(F4A)=Sof(F6A)=FVAR(2)
 Sof(F34B)=Sof(F35B)=Sof(F36B)=1-FVAR(3)
 Sof(F35A)=Sof(F36A)=Sof(F34A)=FVAR(3)
 Sof(F26B)=Sof(F27B)=Sof(F25B)=1-FVAR(4)
 Sof(F25A)=Sof(F27A)=Sof(F26A)=FVAR(4)
 Sof(F24B)=Sof(F23B)=Sof(F22B)=1-FVAR(5)
 Sof(F24A)=Sof(F22A)=Sof(F23A)=FVAR(5)
 Sof(C158)=Sof(H15R)=Sof(H15S)=Sof(H15T)=Sof(C166)=Sof(H16K)=Sof(H16L)=
 Sof(H16M)=Sof(C164)=Sof(H16N)=Sof(H16O)=Sof(C162)=Sof(H16P)=Sof(H16Q)=
 Sof(C160)=Sof(H16R)=Sof(H16S)=1-FVAR(6)
 Sof(C163)=Sof(H16D)=Sof(H16E)=Sof(C165)=Sof(H16F)=Sof(H16G)=Sof(H16H)=
 Sof(C161)=Sof(H16I)=Sof(H16J)=Sof(C159)=Sof(H15M)=Sof(H15N)=Sof(C157)=
 Sof(H15O)=Sof(H15P)=Sof(H15Q)=FVAR(6)
 Sof(F41B)=Sof(F40B)=Sof(F42B)=1-FVAR(7)
 Sof(F41A)=Sof(F40A)=Sof(F42A)=FVAR(7)
 Sof(F32B)=Sof(F31B)=Sof(F33B)=1-FVAR(8)
 Sof(F31A)=Sof(F32A)=Sof(F33A)=FVAR(8)
 Sof(C150)=Sof(H15U)=Sof(H15V)=Sof(C149)=Sof(H14D)=Sof(H14E)=Sof(C151)=
 Sof(H15W)=Sof(H15X)=Sof(H15Y)=Sof(C148)=Sof(H14F)=Sof(H14G)=Sof(C147)=
 Sof(H14H)=Sof(H14I)=Sof(H14J)=FVAR(9)
5.a Ternary CH refined with riding coordinates:
 C39(H39), C56(H56), C36(H36), C12(H12), C15(H15), C53(H53), C68(H68),
 C80(H80), C77(H77), C27(H27), C24(H24), C65(H65)
5.b Secondary CH2 refined with riding coordinates:
 C154(H15A,H15B), C155(H15C,H15D), C153(H15E,H15F), C163(H16D,H16E), C161(H16I,
 H16J), C159(H15M,H15N), C164(H16N,H16O), C162(H16P,H16Q), C160(H16R,H16S),
 C150(H15U,H15V), C149(H14D,H14E), C148(H14F,H14G)
5.c Aromatic/amide H refined with riding coordinates:
 C120(H120), C144(H144), C19(H19), C94(H94), C116(H116), C134(H134), C34(H34),
 C92(H92), C104(H104), C118(H118), C75(H75), C31(H31), C48(H48), C63(H63),
 C102(H102), C136(H136), C74(H74), C33(H33), C96(H96), C50(H50), C88(H88),
 C73(H73), C132(H132), C22(H22), C108(H108), C21(H21), C51(H51), C128(H128),
 C10(H10), C142(H142), C72(H72), C20(H20), C124(H124), C140(H140), C32(H32),
 C60(H60), C7(H7), C62(H62), C100(H100), C86(H86), C84(H84), C49(H49),
 C112(H112), C61(H61), C9(H9), C110(H110), C126(H126), C8(H8)
5.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C58(H58A,H58B,H58C), C44(H44A,H44B,H44C), C3(H3A,H3B,
 H3C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C45(H45A,
 H45B,H45C), C81(H81A,H81B,H81C), C29(H29A,H29B,H29C), C54(H54A,H54B,H54C),
 C41(H41A,H41B,H41C), C38(H38A,H38B,H38C), C5(H5A,H5B,H5C), C57(H57A,H57B,H57C),
  C26(H26A,H26B,H26C), C16(H16A,H16B,H16C), C67(H67A,H67B,H67C), C55(H55A,H55B,
 H55C), C79(H79A,H79B,H79C), C69(H69A,H69B,H69C), C82(H82A,H82B,H82C), C28(H28A,
 H28B,H28C), C70(H70A,H70B,H70C), C17(H17A,H17B,H17C), C46(H46A,H46B,H46C),
 C78(H78A,H78B,H78C), C66(H66A,H66B,H66C), C156(H15G,H15H,H15I), C152(H15J,H15K,
 H15L), C4(H4A,H4B,H4C), C165(H16F,H16G,H16H), C158(H15R,H15S,H15T), C157(H15O,
 H15P,H15Q), C166(H16K,H16L,H16M), C25(H25A,H25B,H25C), C151(H15W,H15X,H15Y),
 C147(H14H,H14I,H14J)
;
_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 0.78891(2) 0.25349(4) 0.69706(2) 0.01452(12) Uani 1 1 d . . . . .
Fe2 Fe 0.67318(2) 0.75570(4) 0.91005(2) 0.01494(12) Uani 1 1 d . . . . .
P4 P 0.73664(4) 0.65867(7) 0.93801(3) 0.0158(2) Uani 1 1 d . . . . .
P6 P 0.68025(4) 0.81569(7) 0.85445(3) 0.0192(2) Uani 1 1 d . . . . .
P1 P 0.87371(4) 0.27114(7) 0.69290(3) 0.0182(2) Uani 1 1 d . . . . .
P3 P 0.73494(4) 0.36471(7) 0.66980(3) 0.0167(2) Uani 1 1 d . . . . .
P2 P 0.77151(4) 0.20610(7) 0.75288(3) 0.0199(2) Uani 1 1 d . . . . .
P5 P 0.59102(4) 0.71135(7) 0.91367(3) 0.0203(2) Uani 1 1 d . . . . .
F11 F 0.74302(10) 0.22611(18) 0.56107(6) 0.0323(6) Uani 1 1 d . . . . .
F30 F 0.73404(10) 0.75147(17) 0.73765(6) 0.0302(6) Uani 1 1 d . . . . .
F28 F 0.79183(10) 0.68710(18) 0.71746(7) 0.0334(6) Uani 1 1 d . . . . .
F39 F 0.57213(11) 1.00404(19) 0.50600(7) 0.0394(7) Uani 1 1 d . . . . .
F29 F 0.78593(11) 0.82451(18) 0.71444(7) 0.0399(7) Uani 1 1 d . . . . .
F15 F 0.81151(10) 0.47872(19) 0.56237(8) 0.0389(7) Uani 1 1 d . . . . .
F12 F 0.68114(10) 0.16020(19) 0.52999(7) 0.0376(7) Uani 1 1 d . . . . .
F48 F 0.57991(11) 0.4576(2) 0.71694(7) 0.0444(8) Uani 1 1 d . . . . .
F10 F 0.68334(12) 0.2977(2) 0.52959(8) 0.0443(8) Uani 1 1 d . . . . .
F38 F 0.63196(11) 0.9855(2) 0.54918(8) 0.0474(8) Uani 1 1 d . . . . .
F3 F 0.98377(10) -0.0844(2) 0.44906(9) 0.0482(8) Uani 1 1 d . . . . .
F14 F 0.87548(12) 0.5480(2) 0.58658(9) 0.0504(9) Uani 1 1 d . . . . .
F2 F 0.90905(11) -0.1182(2) 0.42849(9) 0.0517(9) Uani 1 1 d . . . . .
F16 F 1.03887(10) 0.2832(2) 0.58104(8) 0.0480(8) Uani 1 1 d . . . . .
F43 F 0.52149(12) 0.4708(2) 0.54238(8) 0.0537(9) Uani 1 1 d . . . . .
F44 F 0.59912(13) 0.4892(2) 0.54768(8) 0.0501(9) Uani 1 1 d . . . . .
F47 F 0.50669(12) 0.5049(2) 0.70511(8) 0.0466(8) Uani 1 1 d . . . . .
F41A F 0.4451(7) 0.7853(10) 0.4829(3) 0.045(3) Uani 0.73(3) 1 d . U P A 1
F46 F 0.52394(14) 0.3837(2) 0.68412(8) 0.0542(9) Uani 1 1 d . . . . .
F45 F 0.57110(15) 0.37645(19) 0.56861(8) 0.0558(10) Uani 1 1 d . . . . .
F25A F 0.7757(3) 0.6681(5) 0.58157(17) 0.0401(18) Uani 0.766(19) 1 d . U P B 1
F13 F 0.84906(15) 0.5554(2) 0.53039(9) 0.0598(10) Uani 1 1 d . . . . .
F1 F 0.94057(15) -0.0058(2) 0.40912(9) 0.0576(10) Uani 1 1 d . . . . .
N1 N 0.76155(13) 0.0964(2) 0.65095(9) 0.0204(7) Uani 1 1 d . . . . .
F37 F 0.56821(16) 1.0536(2) 0.55710(10) 0.0649(11) Uani 1 1 d . . . . .
F27A F 0.7124(2) 0.7261(7) 0.55026(14) 0.0429(18) Uani 0.766(19) 1 d . U P B 1
N2 N 0.68769(13) 0.9154(2) 0.95544(9) 0.0212(7) Uani 1 1 d . . . . .
F18 F 0.99411(12) 0.2440(3) 0.61661(9) 0.0600(10) Uani 1 1 d . . . . .
F21 F 0.81825(15) 0.5153(2) 0.41272(10) 0.0629(11) Uani 1 1 d . . . . .
C119 C 0.72804(14) 0.7450(2) 0.67498(9) 0.0115(7) Uani 1 1 d . . . . .
F40A F 0.4581(4) 0.6690(4) 0.5136(2) 0.038(2) Uani 0.73(3) 1 d . U P A 1
F31A F 0.61664(19) 1.0429(2) 0.69487(11) 0.0545(12) Uani 0.914(7) 1 d . U P C 1
F35A F 0.4185(4) 0.7598(8) 0.6780(3) 0.064(3) Uani 0.787(13) 1 d . U P D 1
F17 F 1.02026(14) 0.3737(3) 0.61743(11) 0.0764(14) Uani 1 1 d . . . . .
F26A F 0.7712(4) 0.8038(4) 0.5779(2) 0.052(2) Uani 0.766(19) 1 d . U P B 1
F20 F 0.87562(15) 0.5569(2) 0.38809(13) 0.0770(13) Uani 1 1 d . . . . .
F42A F 0.4137(3) 0.7663(11) 0.5297(3) 0.058(3) Uani 0.73(3) 1 d . U P A 1
F32A F 0.61765(18) 0.9912(3) 0.74536(12) 0.0690(14) Uani 0.914(7) 1 d . U P C 1
C47 C 0.74900(15) 0.5844(3) 0.90369(10) 0.0174(8) Uani 1 1 d . . . . .
F5A F 0.8615(2) -0.0083(5) 0.57269(16) 0.0547(16) Uani 0.768(13) 1 d . U P E 1
C11 C 0.86363(15) 0.4308(3) 0.72504(10) 0.0190(8) Uani 1 1 d . . . . .
C6 C 0.88992(15) 0.3844(3) 0.70295(11) 0.0207(9) Uani 1 1 d . . . . .
C35 C 0.76853(15) 0.4504(3) 0.73429(10) 0.0179(8) Uani 1 1 d . . . . .
C115 C 0.64500(14) 0.7481(2) 0.63754(10) 0.0164(8) Uani 1 1 d . . . . .
C1 C 0.77134(15) 0.1574(3) 0.66830(10) 0.0183(8) Uani 1 1 d . . . . .
C93 C 0.73377(16) 0.2274(2) 0.43735(11) 0.0204(9) Uani 1 1 d . . . . .
C30 C 0.72970(15) 0.4426(3) 0.70461(10) 0.0187(8) Uani 1 1 d . . . . .
C64 C 0.61733(15) 0.5604(3) 0.88226(10) 0.0184(8) Uani 1 1 d . . . . .
F8A F 0.7162(2) 0.3104(3) 0.38571(10) 0.0471(14) Uani 0.755(8) 1 d . U P F 1
C52 C 0.71234(15) 0.5684(2) 0.87334(10) 0.0158(8) Uani 1 1 d . . . . .
C59 C 0.58746(15) 0.5961(3) 0.90492(11) 0.0213(9) Uani 1 1 d . . . . .
C95 C 0.73794(15) 0.2252(2) 0.49925(10) 0.0181(8) Uani 1 1 d . . . . .
C120 C 0.67558(15) 0.7493(2) 0.67113(10) 0.0192(8) Uani 1 1 d . . . . .
H120 H 0.6611 0.7529 0.6916 0.023 Uiso 1 1 calc R . . . .
F19 F 0.82282(19) 0.4659(3) 0.36275(11) 0.0909(16) Uani 1 1 d . . . . .
C144 C 0.56189(15) 0.5964(3) 0.66059(11) 0.0197(8) Uani 1 1 d . . . . .
H144 H 0.5616 0.6259 0.6822 0.024 Uiso 1 1 calc R . . . .
C2 C 0.75372(17) 0.0142(3) 0.63219(11) 0.0236(9) Uani 1 1 d . . . . .
C42 C 0.68255(15) 0.8535(3) 0.93872(10) 0.0186(8) Uani 1 1 d . . . . .
C39 C 0.74930(16) 0.4350(3) 0.63363(11) 0.0215(9) Uani 1 1 d . . . . .
H39 H 0.7597 0.3969 0.6155 0.026 Uiso 1 1 calc R . . . .
C19 C 0.82793(18) 0.2305(3) 0.82108(11) 0.0276(10) Uani 1 1 d . . . . .
H19 H 0.8149 0.1766 0.8264 0.033 Uiso 1 1 calc R . . . .
C94 C 0.70928(15) 0.2247(3) 0.46527(11) 0.0202(8) Uani 1 1 d . . . . .
H94 H 0.6743 0.2225 0.4616 0.024 Uiso 1 1 calc R . . . .
C116 C 0.66942(15) 0.7418(2) 0.60869(10) 0.0167(8) Uani 1 1 d . . . . .
H116 H 0.6503 0.7407 0.5854 0.020 Uiso 1 1 calc R . . . .
F4A F 0.8999(4) -0.1174(5) 0.5587(3) 0.082(3) Uani 0.768(13) 1 d . U P E 1
C134 C 0.51968(16) 0.8697(3) 0.52778(11) 0.0239(9) Uani 1 1 d . . . . .
H134 H 0.5067 0.8958 0.5057 0.029 Uiso 1 1 calc R . . . .
C34 C 0.76169(16) 0.5110(3) 0.75989(11) 0.0207(9) Uani 1 1 d . . . . .
H34 H 0.7869 0.5177 0.7802 0.025 Uiso 1 1 calc R . . . .
C92 C 0.78503(15) 0.2293(2) 0.44213(10) 0.0183(8) Uani 1 1 d . . . . .
H92 H 0.8004 0.2288 0.4220 0.022 Uiso 1 1 calc R . . . .
C139 C 0.57185(15) 0.6427(3) 0.63127(10) 0.0195(8) Uani 1 1 d . . . . .
C40 C 0.79238(17) 0.4955(3) 0.64753(11) 0.0247(9) Uani 1 1 d . . . . .
H40A H 0.7831 0.5341 0.6653 0.037 Uiso 1 1 calc GR . . . .
H40B H 0.8003 0.5295 0.6279 0.037 Uiso 1 1 calc GR . . . .
H40C H 0.8213 0.4616 0.6583 0.037 Uiso 1 1 calc GR . . . .
C104 C 0.93959(16) 0.2792(3) 0.54214(11) 0.0226(9) Uani 1 1 d . . . . .
H104 H 0.9580 0.2291 0.5390 0.027 Uiso 1 1 calc R . . . .
C118 C 0.74996(15) 0.7381(2) 0.64638(10) 0.0187(8) Uani 1 1 d . . . . .
H118 H 0.7848 0.7340 0.6492 0.022 Uiso 1 1 calc R . . . .
C75 C 0.61154(16) 0.6072(3) 0.80108(11) 0.0219(9) Uani 1 1 d . . . . .
H75 H 0.6071 0.5478 0.8053 0.026 Uiso 1 1 calc R . . . .
C31 C 0.68754(16) 0.4940(3) 0.70145(11) 0.0216(9) Uani 1 1 d . . . . .
H31 H 0.6619 0.4882 0.6813 0.026 Uiso 1 1 calc R . . . .
C48 C 0.79473(16) 0.5429(3) 0.90822(11) 0.0236(9) Uani 1 1 d . . . . .
H48 H 0.8191 0.5545 0.9286 0.028 Uiso 1 1 calc R . . . .
C23 C 0.83165(15) 0.3464(3) 0.77897(10) 0.0197(8) Uani 1 1 d . . . . .
C133 C 0.56001(15) 0.9048(3) 0.55037(11) 0.0213(9) Uani 1 1 d . . . . .
C63 C 0.61096(16) 0.4728(3) 0.87426(11) 0.0229(9) Uani 1 1 d . . . . .
H63 H 0.6306 0.4471 0.8593 0.028 Uiso 1 1 calc R . . . .
C135 C 0.49892(16) 0.7954(3) 0.53846(11) 0.0230(9) Uani 1 1 d . . . . .
C123 C 0.56159(15) 0.8002(3) 0.66130(11) 0.0204(9) Uani 1 1 d . . . . .
C102 C 0.93129(16) 0.4077(3) 0.57597(11) 0.0237(9) Uani 1 1 d . . . . .
H102 H 0.9432 0.4447 0.5953 0.028 Uiso 1 1 calc R . . . .
F7A F 0.7108(2) 0.1747(3) 0.37900(12) 0.0566(19) Uani 0.755(8) 1 d . U P F 1
C136 C 0.51839(14) 0.7560(3) 0.57090(10) 0.0185(8) Uani 1 1 d . . . . .
H136 H 0.5031 0.7055 0.5777 0.022 Uiso 1 1 calc R . . . .
C74 C 0.59022(17) 0.6415(3) 0.76874(11) 0.0269(10) Uani 1 1 d . . . . .
H74 H 0.5705 0.6062 0.7515 0.032 Uiso 1 1 calc R . . . .
C33 C 0.71994(17) 0.5615(3) 0.75683(11) 0.0232(9) Uani 1 1 d . . . . .
H33 H 0.7167 0.6016 0.7748 0.028 Uiso 1 1 calc R . . . .
C56 C 0.72824(16) 0.5854(3) 0.97505(11) 0.0221(9) Uani 1 1 d . . . . .
H56 H 0.7153 0.6210 0.9929 0.027 Uiso 1 1 calc R . . . .
C131 C 0.56004(15) 0.7897(3) 0.59356(10) 0.0188(8) Uani 1 1 d . . . . .
C83 C 0.89431(15) 0.1377(3) 0.48796(11) 0.0216(9) Uani 1 1 d . . . . .
C36 C 0.67166(15) 0.3254(3) 0.65178(10) 0.0208(9) Uani 1 1 d . . . . .
H36 H 0.6498 0.3766 0.6456 0.025 Uiso 1 1 calc R . . . .
C96 C 0.78892(15) 0.2293(3) 0.50438(11) 0.0198(8) Uani 1 1 d . . . . .
H96 H 0.8073 0.2303 0.5279 0.024 Uiso 1 1 calc R . . . .
C58 C 0.69015(18) 0.5155(3) 0.96245(11) 0.0264(10) Uani 1 1 d . . . . .
H58A H 0.6593 0.5420 0.9504 0.040 Uiso 1 1 calc GR . . . .
H58B H 0.6839 0.4824 0.9828 0.040 Uiso 1 1 calc GR . . . .
H58C H 0.7028 0.4770 0.9461 0.040 Uiso 1 1 calc GR . . . .
C50 C 0.76933(17) 0.4684(3) 0.85336(11) 0.0240(9) Uani 1 1 d . . . . .
H50 H 0.7760 0.4286 0.8361 0.029 Uiso 1 1 calc R . . . .
C76 C 0.63977(15) 0.6573(3) 0.82815(10) 0.0192(8) Uani 1 1 d . . . . .
C107 C 0.89384(15) 0.2918(3) 0.45099(11) 0.0223(9) Uani 1 1 d . . . . .
C88 C 0.90861(15) 0.0878(3) 0.46137(12) 0.0246(9) Uani 1 1 d . . . . .
H88 H 0.9091 0.1133 0.4390 0.029 Uiso 1 1 calc R . . . .
C43 C 0.69331(17) 0.9961(3) 0.97519(11) 0.0233(9) Uani 1 1 d . . . . .
C73 C 0.59743(17) 0.7271(3) 0.76136(11) 0.0272(10) Uani 1 1 d . . . . .
H73 H 0.5829 0.7507 0.7391 0.033 Uiso 1 1 calc R . . . .
C122 C 0.75930(15) 0.7512(3) 0.71139(10) 0.0210(9) Uani 1 1 d . . . . .
C132 C 0.57942(15) 0.8658(3) 0.58245(11) 0.0200(8) Uani 1 1 d . . . . .
H132 H 0.6069 0.8917 0.5974 0.024 Uiso 1 1 calc R . . . .
C18 C 0.81363(16) 0.2656(3) 0.78727(10) 0.0206(9) Uani 1 1 d . . . . .
F33A F 0.55634(18) 1.0684(3) 0.72009(19) 0.0824(18) Uani 0.914(7) 1 d . U P C 1
C22 C 0.86524(16) 0.3879(3) 0.80593(11) 0.0234(9) Uani 1 1 d . . . . .
H22 H 0.8783 0.4423 0.8012 0.028 Uiso 1 1 calc R . . . .
C91 C 0.81466(15) 0.2320(3) 0.47605(10) 0.0188(8) Uani 1 1 d . . . . .
C117 C 0.72041(15) 0.7372(2) 0.61302(10) 0.0176(8) Uani 1 1 d . . . . .
C103 C 0.95691(16) 0.3340(3) 0.57040(11) 0.0245(9) Uani 1 1 d . . . . .
C108 C 0.86634(17) 0.3622(3) 0.43491(11) 0.0241(9) Uani 1 1 d . . . . .
H108 H 0.8354 0.3743 0.4412 0.029 Uiso 1 1 calc R . . . .
C143 C 0.55239(16) 0.5080(3) 0.65860(11) 0.0240(9) Uani 1 1 d . . . . .
F9A F 0.65539(15) 0.2457(4) 0.39901(11) 0.0557(16) Uani 0.755(8) 1 d . U P F 1
C98 C 0.71178(17) 0.2274(3) 0.52965(11) 0.0241(9) Uani 1 1 d . . . . .
C12 C 0.88568(16) 0.2511(3) 0.64770(11) 0.0226(9) Uani 1 1 d . . . . .
H12 H 0.9189 0.2754 0.6465 0.027 Uiso 1 1 calc R . . . .
C15 C 0.92452(16) 0.2105(3) 0.72134(12) 0.0276(10) Uani 1 1 d . . . . .
H15 H 0.9161 0.1480 0.7190 0.033 Uiso 1 1 calc R . . . .
C121 C 0.74472(16) 0.7337(3) 0.58124(11) 0.0221(8) Uani 1 1 d . U . . .
C44 C 0.73993(18) 1.0400(3) 0.96819(12) 0.0295(10) Uani 1 1 d . . . . .
H44A H 0.7679 1.0003 0.9739 0.044 Uiso 1 1 calc GR . . . .
H44B H 0.7465 1.0915 0.9830 0.044 Uiso 1 1 calc GR . . . .
H44C H 0.7353 1.0564 0.9432 0.044 Uiso 1 1 calc GR . . . .
F36A F 0.42047(19) 0.8720(4) 0.7099(2) 0.0632(19) Uani 0.787(13) 1 d . U P D 1
C3 C 0.79873(18) -0.0421(3) 0.64618(13) 0.0288(10) Uani 1 1 d . . . . .
H3A H 0.8288 -0.0120 0.6430 0.043 Uiso 1 1 calc GR . . . .
H3B H 0.7960 -0.0965 0.6331 0.043 Uiso 1 1 calc GR . . . .
H3C H 0.8002 -0.0537 0.6714 0.043 Uiso 1 1 calc GR . . . .
C53 C 0.79617(16) 0.7132(3) 0.95618(11) 0.0223(9) Uani 1 1 d . . . . .
H53 H 0.8220 0.6678 0.9625 0.027 Uiso 1 1 calc R . . . .
C21 C 0.87974(17) 0.3517(3) 0.83900(11) 0.0277(10) Uani 1 1 d . . . . .
H21 H 0.9029 0.3808 0.8565 0.033 Uiso 1 1 calc R . . . .
C51 C 0.72414(16) 0.5099(3) 0.84860(10) 0.0203(9) Uani 1 1 d . . . . .
H51 H 0.7004 0.4982 0.8279 0.024 Uiso 1 1 calc R . . . .
C128 C 0.51616(16) 0.7788(3) 0.67011(11) 0.0234(9) Uani 1 1 d . . . . .
H128 H 0.4994 0.7286 0.6602 0.028 Uiso 1 1 calc R . . . .
F34A F 0.45376(19) 0.7561(6) 0.73154(17) 0.070(2) Uani 0.787(13) 1 d . U P D 1
C10 C 0.87752(17) 0.5165(3) 0.73209(11) 0.0253(9) Uani 1 1 d . . . . .
H10 H 0.8610 0.5491 0.7472 0.030 Uiso 1 1 calc R . . . .
C14 C 0.84782(17) 0.2957(3) 0.61984(11) 0.0264(10) Uani 1 1 d . . . . .
H14A H 0.8148 0.2738 0.6208 0.040 Uiso 1 1 calc GR . . . .
H14B H 0.8554 0.2845 0.5964 0.040 Uiso 1 1 calc GR . . . .
H14C H 0.8489 0.3578 0.6243 0.040 Uiso 1 1 calc GR . . . .
C142 C 0.55312(16) 0.4620(3) 0.62779(11) 0.0247(9) Uani 1 1 d . . . . .
H142 H 0.5461 0.4022 0.6264 0.030 Uiso 1 1 calc R . . . .
C87 C 0.92213(16) 0.0017(3) 0.46662(12) 0.0268(10) Uani 1 1 d . . . . .
C101 C 0.88778(16) 0.4263(3) 0.55260(11) 0.0224(9) Uani 1 1 d . . . . .
C71 C 0.64659(15) 0.7448(3) 0.82012(10) 0.0197(8) Uani 1 1 d . . . . .
C72 C 0.62606(18) 0.7779(3) 0.78683(11) 0.0262(10) Uani 1 1 d . . . . .
H72 H 0.6318 0.8363 0.7816 0.031 Uiso 1 1 calc R . . . .
C20 C 0.86081(18) 0.2733(3) 0.84686(12) 0.0313(11) Uani 1 1 d . . . . .
H20 H 0.8703 0.2490 0.8698 0.038 Uiso 1 1 calc R . . . .
C68 C 0.53273(15) 0.7485(3) 0.88346(12) 0.0271(10) Uani 1 1 d . . . . .
H68 H 0.5332 0.8128 0.8830 0.033 Uiso 1 1 calc R . . . .
C80 C 0.74196(17) 0.8286(3) 0.84211(11) 0.0245(9) Uani 1 1 d . . . . .
H80 H 0.7640 0.8576 0.8623 0.029 Uiso 1 1 calc R . . . .
C124 C 0.58365(16) 0.8760(3) 0.67597(11) 0.0231(9) Uani 1 1 d . . . . .
H124 H 0.6141 0.8935 0.6701 0.028 Uiso 1 1 calc R . . . .
C140 C 0.57405(15) 0.5937(3) 0.60098(11) 0.0219(9) Uani 1 1 d . . . . .
H140 H 0.5825 0.6217 0.5810 0.026 Uiso 1 1 calc R . . . .
C32 C 0.68267(16) 0.5532(3) 0.72727(11) 0.0235(9) Uani 1 1 d . . . . .
H32 H 0.6540 0.5881 0.7248 0.028 Uiso 1 1 calc R . . . .
C97 C 0.70452(17) 0.2355(3) 0.40021(12) 0.0265(9) Uani 1 1 d . U . . .
C13 C 0.88705(18) 0.1546(3) 0.64034(13) 0.0293(10) Uani 1 1 d . . . . .
H13A H 0.9111 0.1268 0.6590 0.044 Uiso 1 1 calc GR . . . .
H13B H 0.8967 0.1452 0.6174 0.044 Uiso 1 1 calc GR . . . .
H13C H 0.8543 0.1298 0.6399 0.044 Uiso 1 1 calc GR . . . .
C146 C 0.54094(18) 0.4635(3) 0.69080(12) 0.0286(10) Uani 1 1 d . . . . .
C109 C 0.88246(18) 0.4150(3) 0.41016(12) 0.0285(10) Uani 1 1 d . . . . .
C60 C 0.55440(17) 0.5440(3) 0.91861(12) 0.0277(10) Uani 1 1 d . . . . .
H60 H 0.5354 0.5680 0.9344 0.033 Uiso 1 1 calc R . . . .
C7 C 0.92692(17) 0.4248(3) 0.68849(13) 0.0292(10) Uani 1 1 d . . . . .
H7 H 0.9438 0.3934 0.6733 0.035 Uiso 1 1 calc R . . . .
C99 C 0.89539(15) 0.2962(3) 0.51818(11) 0.0214(9) Uani 1 1 d . . . . .
F6A F 0.9385(2) -0.0087(6) 0.58567(14) 0.079(3) Uani 0.768(13) 1 d . U P E 1
C77 C 0.65194(18) 0.9239(3) 0.84590(12) 0.0282(10) Uani 1 1 d . . . . .
H77 H 0.6502 0.9372 0.8203 0.034 Uiso 1 1 calc R . . . .
C27 C 0.70979(17) 0.2175(3) 0.76638(11) 0.0271(10) Uani 1 1 d . . . . .
H27 H 0.6843 0.1956 0.7464 0.033 Uiso 1 1 calc R . . . .
C37 C 0.65082(17) 0.2720(3) 0.67888(12) 0.0309(10) Uani 1 1 d . . . . .
H37A H 0.6721 0.2221 0.6858 0.046 Uiso 1 1 calc GR . . . .
H37B H 0.6175 0.2524 0.6685 0.046 Uiso 1 1 calc GR . . . .
H37C H 0.6495 0.3073 0.6998 0.046 Uiso 1 1 calc GR . . . .
C62 C 0.57713(18) 0.4222(3) 0.88735(12) 0.0289(10) Uani 1 1 d . . . . .
H62 H 0.5734 0.3632 0.8810 0.035 Uiso 1 1 calc R . . . .
C100 C 0.87110(16) 0.3716(3) 0.52435(11) 0.0229(9) Uani 1 1 d . . . . .
H100 H 0.8416 0.3864 0.5084 0.028 Uiso 1 1 calc R . . . .
C86 C 0.92022(17) -0.0384(3) 0.49832(13) 0.0318(11) Uani 1 1 d . . . . .
H86 H 0.9292 -0.0972 0.5018 0.038 Uiso 1 1 calc R . . . .
C84 C 0.89258(16) 0.0949(3) 0.51968(12) 0.0252(9) Uani 1 1 d . . . . .
H84 H 0.8825 0.1259 0.5384 0.030 Uiso 1 1 calc R . . . .
C45 C 0.64682(18) 1.0504(3) 0.96272(13) 0.0327(11) Uani 1 1 d . . . . .
H45A H 0.6440 1.0640 0.9376 0.049 Uiso 1 1 calc GR . . . .
H45B H 0.6491 1.1038 0.9764 0.049 Uiso 1 1 calc GR . . . .
H45C H 0.6176 1.0180 0.9662 0.049 Uiso 1 1 calc GR . . . .
C141 C 0.56453(16) 0.5065(3) 0.59896(11) 0.0243(9) Uani 1 1 d . . . . .
C81 C 0.74164(19) 0.8841(3) 0.80902(12) 0.0324(11) Uani 1 1 d . . . . .
H81A H 0.7193 0.8585 0.7889 0.049 Uiso 1 1 calc GR . . . .
H81B H 0.7751 0.8869 0.8039 0.049 Uiso 1 1 calc GR . . . .
H81C H 0.7303 0.9422 0.8132 0.049 Uiso 1 1 calc GR . . . .
C29 C 0.69761(17) 0.3106(3) 0.77224(12) 0.0286(10) Uani 1 1 d . . . . .
H29A H 0.7208 0.3331 0.7927 0.043 Uiso 1 1 calc GR . . . .
H29B H 0.6638 0.3147 0.7767 0.043 Uiso 1 1 calc GR . . . .
H29C H 0.7003 0.3442 0.7512 0.043 Uiso 1 1 calc GR . . . .
C54 C 0.79206(18) 0.7620(3) 0.99008(12) 0.0320(11) Uani 1 1 d . . . . .
H54A H 0.7690 0.8101 0.9843 0.048 Uiso 1 1 calc GR . . . .
H54B H 0.8246 0.7841 1.0011 0.048 Uiso 1 1 calc GR . . . .
H54C H 0.7799 0.7231 1.0065 0.048 Uiso 1 1 calc GR . . . .
C138 C 0.45396(17) 0.7575(3) 0.51595(12) 0.0302(10) Uani 1 1 d . U . . .
C41 C 0.70520(18) 0.4892(3) 0.61499(11) 0.0297(10) Uani 1 1 d . . . . .
H41A H 0.6787 0.4510 0.6036 0.045 Uiso 1 1 calc GR . . . .
H41B H 0.7158 0.5259 0.5971 0.045 Uiso 1 1 calc GR . . . .
H41C H 0.6931 0.5252 0.6324 0.045 Uiso 1 1 calc GR . . . .
C24 C 0.78491(19) 0.0898(3) 0.76050(12) 0.0306(11) Uani 1 1 d . . . . .
H24 H 0.7855 0.0769 0.7860 0.037 Uiso 1 1 calc R . . . .
C105 C 0.85676(19) 0.5021(3) 0.55812(12) 0.0304(10) Uani 1 1 d . . . . .
C125 C 0.56236(18) 0.9268(3) 0.69884(12) 0.0288(10) Uani 1 1 d . . . . .
C38 C 0.67131(17) 0.2736(3) 0.61782(11) 0.0278(10) Uani 1 1 d . . . . .
H38A H 0.6832 0.3098 0.6004 0.042 Uiso 1 1 calc GR . . . .
H38B H 0.6376 0.2544 0.6082 0.042 Uiso 1 1 calc GR . . . .
H38C H 0.6929 0.2234 0.6232 0.042 Uiso 1 1 calc GR . . . .
C5 C 0.70621(18) -0.0246(3) 0.63968(14) 0.0328(11) Uani 1 1 d . . . . .
H5A H 0.7099 -0.0364 0.6650 0.049 Uiso 1 1 calc GR . . . .
H5B H 0.6991 -0.0783 0.6264 0.049 Uiso 1 1 calc GR . . . .
H5C H 0.6790 0.0159 0.6325 0.049 Uiso 1 1 calc GR . . . .
C57 C 0.77606(18) 0.5422(3) 0.99396(12) 0.0317(11) Uani 1 1 d . . . . .
H57A H 0.7894 0.5060 0.9772 0.048 Uiso 1 1 calc GR . . . .
H57B H 0.7690 0.5066 1.0134 0.048 Uiso 1 1 calc GR . . . .
H57C H 0.8003 0.5864 1.0034 0.048 Uiso 1 1 calc GR . . . .
C49 C 0.80479(17) 0.4847(3) 0.88305(11) 0.0256(9) Uani 1 1 d . . . . .
H49 H 0.8358 0.4564 0.8863 0.031 Uiso 1 1 calc R . . . .
C26 C 0.7439(2) 0.0367(3) 0.73821(13) 0.0381(12) Uani 1 1 d . . . . .
H26A H 0.7129 0.0463 0.7465 0.057 Uiso 1 1 calc GR . . . .
H26B H 0.7526 -0.0244 0.7404 0.057 Uiso 1 1 calc GR . . . .
H26C H 0.7400 0.0542 0.7134 0.057 Uiso 1 1 calc GR . . . .
C113 C 0.8504(2) 0.4874(3) 0.39349(13) 0.0352(11) Uani 1 1 d . . . . .
C90 C 0.93876(18) -0.0513(3) 0.43831(14) 0.0350(11) Uani 1 1 d . . . . .
C137 C 0.58301(19) 0.9864(3) 0.54067(12) 0.0310(11) Uani 1 1 d . . . . .
C16 C 0.92944(18) 0.2350(3) 0.76046(12) 0.0329(11) Uani 1 1 d . . . . .
H16A H 0.9382 0.2959 0.7636 0.049 Uiso 1 1 calc GR . . . .
H16B H 0.9553 0.1999 0.7747 0.049 Uiso 1 1 calc GR . . . .
H16C H 0.8980 0.2247 0.7681 0.049 Uiso 1 1 calc GR . . . .
C85 C 0.90517(17) 0.0080(3) 0.52477(12) 0.0287(10) Uani 1 1 d . . . . .
C67 C 0.61990(17) 0.7003(3) 0.98698(12) 0.0296(10) Uani 1 1 d . . . . .
H67A H 0.6249 0.6383 0.9848 0.044 Uiso 1 1 calc GR . . . .
H67B H 0.6123 0.7128 1.0103 0.044 Uiso 1 1 calc GR . . . .
H67C H 0.6500 0.7310 0.9843 0.044 Uiso 1 1 calc GR . . . .
C55 C 0.81207(19) 0.7716(3) 0.92885(12) 0.0332(11) Uani 1 1 d . . . . .
H55A H 0.8178 0.7371 0.9087 0.050 Uiso 1 1 calc GR . . . .
H55B H 0.8426 0.8014 0.9394 0.050 Uiso 1 1 calc GR . . . .
H55C H 0.7861 0.8139 0.9207 0.050 Uiso 1 1 calc GR . . . .
C112 C 0.93898(17) 0.2782(3) 0.44045(13) 0.0313(11) Uani 1 1 d . . . . .
H112 H 0.9594 0.2322 0.4507 0.038 Uiso 1 1 calc R . . . .
C61 C 0.54884(18) 0.4578(3) 0.90962(13) 0.0321(11) Uani 1 1 d . . . . .
H61 H 0.5257 0.4234 0.9188 0.039 Uiso 1 1 calc R . . . .
B4 B 0.58444(16) 0.7452(3) 0.63150(11) 0.0173(9) Uani 1 1 d . . . . .
C127 C 0.49480(17) 0.8300(3) 0.69330(12) 0.0287(10) Uani 1 1 d . . . . .
C9 C 0.91458(18) 0.5557(3) 0.71785(13) 0.0332(11) Uani 1 1 d . . . . .
H9 H 0.9229 0.6141 0.7232 0.040 Uiso 1 1 calc R . . . .
C79 C 0.6841(2) 0.9927(3) 0.86744(12) 0.0330(11) Uani 1 1 d . . . . .
H79A H 0.6857 0.9821 0.8927 0.050 Uiso 1 1 calc GR . . . .
H79B H 0.6697 1.0496 0.8613 0.050 Uiso 1 1 calc GR . . . .
H79C H 0.7175 0.9906 0.8621 0.050 Uiso 1 1 calc GR . . . .
C110 C 0.9276(2) 0.3990(3) 0.40029(14) 0.0365(12) Uani 1 1 d . . . . .
H110 H 0.9390 0.4348 0.3836 0.044 Uiso 1 1 calc R . . . .
C106 C 1.00274(17) 0.3097(3) 0.59603(13) 0.0323(11) Uani 1 1 d . . . . .
C69 C 0.48546(17) 0.7204(4) 0.89631(15) 0.0384(12) Uani 1 1 d . . . . .
H69A H 0.4828 0.6576 0.8954 0.058 Uiso 1 1 calc GR . . . .
H69B H 0.4566 0.7458 0.8810 0.058 Uiso 1 1 calc GR . . . .
H69C H 0.4870 0.7400 0.9207 0.058 Uiso 1 1 calc GR . . . .
C82 C 0.76481(17) 0.7417(3) 0.83680(12) 0.0293(10) Uani 1 1 d . . . . .
H82A H 0.7608 0.7031 0.8562 0.044 Uiso 1 1 calc GR . . . .
H82B H 0.8000 0.7490 0.8365 0.044 Uiso 1 1 calc GR . . . .
H82C H 0.7483 0.7169 0.8143 0.044 Uiso 1 1 calc GR . . . .
C28 C 0.7048(2) 0.1652(3) 0.79941(13) 0.0378(12) Uani 1 1 d . . . . .
H28A H 0.7084 0.1038 0.7947 0.057 Uiso 1 1 calc GR . . . .
H28B H 0.6722 0.1755 0.8053 0.057 Uiso 1 1 calc GR . . . .
H28C H 0.7305 0.1828 0.8193 0.057 Uiso 1 1 calc GR . . . .
C89 C 0.9025(2) -0.0339(4) 0.55955(15) 0.0422(12) Uani 1 1 d . U . . .
B2 B 0.65853(18) 0.6133(3) 0.86619(12) 0.0184(9) Uani 1 1 d . . . . .
C129 C 0.5878(2) 1.0059(3) 0.71485(15) 0.0404(12) Uani 1 1 d . U . . .
C126 C 0.51742(18) 0.9034(3) 0.70777(13) 0.0335(11) Uani 1 1 d . . . . .
H126 H 0.5029 0.9376 0.7235 0.040 Uiso 1 1 calc R . . . .
C111 C 0.95528(18) 0.3307(3) 0.41506(14) 0.0371(12) Uani 1 1 d . . . . .
C145 C 0.56408(18) 0.4601(3) 0.56496(13) 0.0306(10) Uani 1 1 d . . . . .
F24A F 1.0217(4) 0.3726(8) 0.3881(3) 0.073(3) Uani 0.543(10) 1 d . U P G 1
C70 C 0.52996(18) 0.7172(3) 0.84576(12) 0.0324(11) Uani 1 1 d . . . . .
H70A H 0.5583 0.7394 0.8365 0.049 Uiso 1 1 calc GR . . . .
H70B H 0.4993 0.7377 0.8310 0.049 Uiso 1 1 calc GR . . . .
H70C H 0.5305 0.6542 0.8455 0.049 Uiso 1 1 calc GR . . . .
C17 C 0.97527(17) 0.2228(4) 0.71092(14) 0.0369(12) Uani 1 1 d . . . . .
H17A H 0.9734 0.2049 0.6863 0.055 Uiso 1 1 calc GR . . . .
H17B H 0.9999 0.1878 0.7264 0.055 Uiso 1 1 calc GR . . . .
H17C H 0.9848 0.2835 0.7134 0.055 Uiso 1 1 calc GR . . . .
C46 C 0.6983(2) 0.9732(3) 1.01457(12) 0.0330(11) Uani 1 1 d . . . . .
H46A H 0.6691 0.9410 1.0181 0.050 Uiso 1 1 calc GR . . . .
H46B H 0.7011 1.0261 1.0286 0.050 Uiso 1 1 calc GR . . . .
H46C H 0.7279 0.9380 1.0220 0.050 Uiso 1 1 calc GR . . . .
C130 C 0.44719(19) 0.8022(4) 0.70335(14) 0.0407(12) Uani 1 1 d . U . . .
C65 C 0.57740(17) 0.7294(3) 0.95853(12) 0.0264(10) Uani 1 1 d . . . . .
H65 H 0.5475 0.6950 0.9608 0.032 Uiso 1 1 calc R . . . .
B1 B 0.81784(18) 0.3923(3) 0.74083(12) 0.0183(9) Uani 1 1 d . . . . .
C78 C 0.5997(2) 0.9269(3) 0.85320(16) 0.0423(13) Uani 1 1 d . . . . .
H78A H 0.5793 0.8843 0.8384 0.063 Uiso 1 1 calc GR . . . .
H78B H 0.5859 0.9844 0.8477 0.063 Uiso 1 1 calc GR . . . .
H78C H 0.6004 0.9139 0.8782 0.063 Uiso 1 1 calc GR . . . .
C8 C 0.93932(19) 0.5101(3) 0.69602(14) 0.0353(11) Uani 1 1 d . . . . .
H8 H 0.9647 0.5367 0.6862 0.042 Uiso 1 1 calc R . . . .
C154 C 1.09700(19) 0.2777(4) 0.68564(13) 0.0373(12) Uani 1 1 d . . . . .
H15A H 1.0621 0.2709 0.6737 0.045 Uiso 1 1 calc R . . . .
H15B H 1.1154 0.3017 0.6681 0.045 Uiso 1 1 calc R . . . .
F22A F 1.0060(4) 0.2332(6) 0.3919(3) 0.078(3) Uani 0.543(10) 1 d . U P G 1
C66 C 0.56592(18) 0.8244(3) 0.96321(14) 0.0357(12) Uani 1 1 d . . . . .
H66A H 0.5952 0.8590 0.9618 0.054 Uiso 1 1 calc GR . . . .
H66B H 0.5567 0.8329 0.9863 0.054 Uiso 1 1 calc GR . . . .
H66C H 0.5385 0.8421 0.9445 0.054 Uiso 1 1 calc GR . . . .
B3 B 0.87561(18) 0.2380(3) 0.48272(13) 0.0240(10) Uani 1 1 d . . . . .
C155 C 1.1171(2) 0.1926(4) 0.69633(15) 0.0484(14) Uani 1 1 d . . . . .
H15C H 1.0990 0.1676 0.7138 0.058 Uiso 1 1 calc R . . . .
H15D H 1.1523 0.1982 0.7078 0.058 Uiso 1 1 calc R . . . .
C153 C 1.0991(2) 0.3414(4) 0.71524(17) 0.0548(16) Uani 1 1 d . . . . .
H15E H 1.1340 0.3531 0.7259 0.066 Uiso 1 1 calc R . . . .
H15F H 1.0829 0.3163 0.7338 0.066 Uiso 1 1 calc R . . . .
C114 C 1.0020(2) 0.3113(5) 0.4030(2) 0.0612(16) Uani 1 1 d . U . . .
C156 C 1.1130(3) 0.1328(4) 0.66479(18) 0.0601(17) Uani 1 1 d . . . . .
H15G H 1.1291 0.1592 0.6468 0.090 Uiso 1 1 calc GR . . . .
H15H H 1.0780 0.1227 0.6548 0.090 Uiso 1 1 calc GR . . . .
H15I H 1.1290 0.0780 0.6724 0.090 Uiso 1 1 calc GR . . . .
C152 C 1.0735(2) 0.4255(5) 0.7024(2) 0.072(2) Uani 1 1 d . . . . .
H15J H 1.0923 0.4545 0.6866 0.107 Uiso 1 1 calc GR . . . .
H15K H 1.0719 0.4626 0.7227 0.107 Uiso 1 1 calc GR . . . .
H15L H 1.0400 0.4134 0.6896 0.107 Uiso 1 1 calc GR . . . .
F23A F 1.0422(3) 0.2975(7) 0.4363(3) 0.088(3) Uani 0.543(10) 1 d . U P G 1
F7B F 0.7346(5) 0.2258(11) 0.3753(3) 0.040(3) Uani 0.245(8) 1 d . U P F 2
F8B F 0.6827(7) 0.3023(9) 0.3929(4) 0.048(4) Uani 0.245(8) 1 d . U P F 2
F9B F 0.6743(6) 0.1671(9) 0.3926(3) 0.050(4) Uani 0.245(8) 1 d . U P F 2
F5B F 0.8854(11) 0.0051(14) 0.5807(6) 0.064(5) Uani 0.232(13) 1 d . U P E 2
F6B F 0.9496(6) -0.0679(16) 0.5725(5) 0.063(5) Uani 0.232(13) 1 d . U P E 2
F4B F 0.8805(9) -0.1094(17) 0.5532(8) 0.047(5) Uani 0.232(13) 1 d . U P E 2
F34B F 0.4527(8) 0.7097(16) 0.7158(7) 0.065(5) Uani 0.213(13) 1 d . U P D 2
F35B F 0.4105(15) 0.782(2) 0.6769(9) 0.041(6) Uani 0.213(13) 1 d . U P D 2
F36B F 0.4336(7) 0.8326(18) 0.7299(6) 0.063(6) Uani 0.213(13) 1 d . U P D 2
F26B F 0.7452(10) 0.8111(11) 0.5686(5) 0.039(4) Uani 0.234(19) 1 d . U P B 2
F27B F 0.7196(9) 0.6881(15) 0.5567(6) 0.038(4) Uani 0.234(19) 1 d . U P B 2
F25B F 0.7898(7) 0.704(2) 0.5890(5) 0.047(5) Uani 0.234(19) 1 d . U P B 2
C4 C 0.7491(2) 0.0324(3) 0.59275(12) 0.0337(11) Uani 1 1 d . . . . .
H4A H 0.7201 0.0686 0.5847 0.051 Uiso 1 1 calc GR . . . .
H4B H 0.7455 -0.0219 0.5796 0.051 Uiso 1 1 calc GR . . . .
H4C H 0.7788 0.0623 0.5887 0.051 Uiso 1 1 calc GR . . . .
F24B F 1.0317(6) 0.3737(11) 0.4058(4) 0.080(4) Uani 0.457(10) 1 d . U P G 2
F23B F 1.0227(4) 0.2472(8) 0.4124(4) 0.074(3) Uani 0.457(10) 1 d . U P G 2
F22B F 0.9890(3) 0.3020(7) 0.3631(2) 0.077(3) Uani 0.457(10) 1 d . U P G 2
C163 C 1.0600(6) 0.3186(11) 0.8188(4) 0.059(4) Uani 0.549(16) 1 d . U P H 1
H16D H 1.0458 0.2863 0.7971 0.070 Uiso 0.549(16) 1 calc R . P H 1
H16E H 1.0352 0.3192 0.8343 0.070 Uiso 0.549(16) 1 calc R . P H 1
C165 C 1.1063(6) 0.2731(12) 0.8376(6) 0.068(5) Uani 0.549(16) 1 d . U P H 1
H16F H 1.1280 0.2615 0.8208 0.102 Uiso 0.549(16) 1 calc GR . P H 1
H16G H 1.0971 0.2188 0.8476 0.102 Uiso 0.549(16) 1 calc GR . P H 1
H16H H 1.1235 0.3097 0.8567 0.102 Uiso 0.549(16) 1 calc GR . P H 1
C158 C 0.9998(15) 0.480(3) 0.8090(10) 0.088(8) Uani 0.451(16) 1 d . U P H 2
H15R H 0.9918 0.5269 0.7917 0.131 Uiso 0.451(16) 1 calc GR . P H 2
H15S H 1.0098 0.5052 0.8327 0.131 Uiso 0.451(16) 1 calc GR . P H 2
H15T H 0.9707 0.4440 0.8084 0.131 Uiso 0.451(16) 1 calc GR . P H 2
C161 C 1.0705(5) 0.4096(9) 0.8090(4) 0.061(4) Uani 0.549(16) 1 d . U P H 1
H16I H 1.0947 0.4077 0.7930 0.073 Uiso 0.549(16) 1 calc R . P H 1
H16J H 1.0865 0.4399 0.8308 0.073 Uiso 0.549(16) 1 calc R . P H 1
C159 C 1.0250(6) 0.4647(12) 0.7907(5) 0.072(4) Uani 0.549(16) 1 d . U P H 1
H15M H 1.0371 0.5154 0.7794 0.086 Uiso 0.549(16) 1 calc R . P H 1
H15N H 1.0047 0.4299 0.7718 0.086 Uiso 0.549(16) 1 calc R . P H 1
C157 C 0.9928(10) 0.4948(16) 0.8161(8) 0.072(6) Uani 0.549(16) 1 d . U P H 1
H15O H 0.9713 0.5415 0.8052 0.108 Uiso 0.549(16) 1 calc GR . P H 1
H15P H 1.0137 0.5156 0.8379 0.108 Uiso 0.549(16) 1 calc GR . P H 1
H15Q H 0.9725 0.4469 0.8216 0.108 Uiso 0.549(16) 1 calc GR . P H 1
C166 C 1.1078(7) 0.2292(15) 0.8447(6) 0.067(5) Uani 0.451(16) 1 d . U P H 2
H16K H 1.1318 0.1927 0.8359 0.101 Uiso 0.451(16) 1 calc GR . P H 2
H16L H 1.0796 0.1942 0.8483 0.101 Uiso 0.451(16) 1 calc GR . P H 2
H16M H 1.1233 0.2556 0.8671 0.101 Uiso 0.451(16) 1 calc GR . P H 2
C164 C 1.0906(9) 0.2965(14) 0.8187(6) 0.074(5) Uani 0.451(16) 1 d . U P H 2
H16N H 1.0745 0.2676 0.7967 0.089 Uiso 0.451(16) 1 calc R . P H 2
H16O H 1.1202 0.3260 0.8135 0.089 Uiso 0.451(16) 1 calc R . P H 2
C162 C 1.0543(6) 0.3676(14) 0.8272(5) 0.064(4) Uani 0.451(16) 1 d . U P H 2
H16P H 1.0242 0.3392 0.8320 0.076 Uiso 0.451(16) 1 calc R . P H 2
H16Q H 1.0701 0.3978 0.8490 0.076 Uiso 0.451(16) 1 calc R . P H 2
C160 C 1.0402(11) 0.4290(17) 0.8004(6) 0.090(6) Uani 0.451(16) 1 d . U P H 2
H16R H 1.0294 0.3999 0.7774 0.109 Uiso 0.451(16) 1 calc R . P H 2
H16S H 1.0686 0.4665 0.7986 0.109 Uiso 0.451(16) 1 calc R . P H 2
C25 C 0.8348(2) 0.0663(3) 0.75191(15) 0.0407(13) Uani 1 1 d . . . . .
H25A H 0.8357 0.0828 0.7275 0.061 Uiso 1 1 calc GR . . . .
H25B H 0.8400 0.0042 0.7547 0.061 Uiso 1 1 calc GR . . . .
H25C H 0.8609 0.0967 0.7680 0.061 Uiso 1 1 calc GR . . . .
C150 C 1.0669(8) 0.4088(18) 0.5182(7) 0.086(6) Uani 0.486(6) 1 d . U P I -1
H15U H 1.0966 0.4374 0.5128 0.104 Uiso 0.486(6) 1 calc R . P I -1
H15V H 1.0678 0.4092 0.5440 0.104 Uiso 0.486(6) 1 calc R . P I -1
C149 C 1.0191(8) 0.4461(15) 0.4972(6) 0.072(5) Uani 0.486(6) 1 d . U P I -1
H14D H 1.0222 0.4482 0.4720 0.086 Uiso 0.486(6) 1 calc R . P I -1
H14E H 0.9920 0.4055 0.4991 0.086 Uiso 0.486(6) 1 calc R . P I -1
C151 C 1.0596(7) 0.3243(15) 0.5032(5) 0.097(5) Uani 0.486(6) 1 d . U P I -1
H15W H 1.0618 0.3266 0.4782 0.146 Uiso 0.486(6) 1 calc GR . P I -1
H15X H 1.0270 0.3030 0.5056 0.146 Uiso 0.486(6) 1 calc GR . P I -1
H15Y H 1.0851 0.2856 0.5157 0.146 Uiso 0.486(6) 1 calc GR . P I -1
H1 H 0.804(2) 0.320(4) 0.7207(16) 0.063(19) Uiso 1 1 d . . . . .
H2 H 0.6717(16) 0.680(3) 0.8862(11) 0.019(11) Uiso 1 1 d . . . . .
C148 C 1.0040(6) 0.5314(14) 0.5071(5) 0.061(5) Uani 0.486(6) 1 d . U P I -1
H14F H 1.0311 0.5720 0.5053 0.073 Uiso 0.486(6) 1 calc R . P I -1
H14G H 1.0009 0.5294 0.5322 0.073 Uiso 0.486(6) 1 calc R . P I -1
C147 C 0.9544(6) 0.5701(15) 0.4851(6) 0.065(5) Uani 0.486(6) 1 d . U P I -1
H14H H 0.9591 0.5845 0.4612 0.097 Uiso 0.486(6) 1 calc GR . P I -1
H14I H 0.9455 0.6221 0.4968 0.097 Uiso 0.486(6) 1 calc GR . P I -1
H14J H 0.9279 0.5275 0.4837 0.097 Uiso 0.486(6) 1 calc GR . P I -1
F41B F 0.4537(16) 0.768(3) 0.4819(9) 0.036(5) Uani 0.27(3) 1 d . U P A 2
F40B F 0.4421(11) 0.6819(15) 0.5227(7) 0.053(5) Uani 0.27(3) 1 d . U P A 2
F42B F 0.4128(7) 0.8036(18) 0.5222(6) 0.037(4) Uani 0.27(3) 1 d . U P A 2
F32B F 0.6275(17) 1.000(3) 0.7212(14) 0.055(7) Uani 0.086(7) 1 d . U P C 2
F31B F 0.584(2) 1.057(3) 0.6903(13) 0.058(8) Uani 0.086(7) 1 d . U P C 2
F33B F 0.5692(17) 1.037(3) 0.7409(12) 0.042(7) Uani 0.086(7) 1 d . U P C 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 2.3900(12) . ?
Fe1 P3 2.3923(12) . ?
Fe1 P2 2.4054(12) . ?
Fe1 C1 1.869(4) . ?
Fe1 H1 1.39(6) . ?
Fe2 P4 2.4065(12) . ?
Fe2 P6 2.3777(12) . ?
Fe2 P5 2.3976(12) . ?
Fe2 C42 1.870(4) . ?
Fe2 H2 1.49(4) . ?
P4 C47 1.836(4) . ?
P4 C56 1.874(4) . ?
P4 C53 1.863(4) . ?
P6 C71 1.834(4) . ?
P6 C80 1.862(5) . ?
P6 C77 1.858(5) . ?
P1 C6 1.840(4) . ?
P1 C12 1.859(4) . ?
P1 C15 1.864(4) . ?
P3 C30 1.833(4) . ?
P3 C39 1.871(4) . ?
P3 C36 1.856(4) . ?
P2 C18 1.839(4) . ?
P2 C27 1.880(5) . ?
P2 C24 1.859(5) . ?
P5 C59 1.824(4) . ?
P5 C68 1.889(4) . ?
P5 C65 1.858(4) . ?
F11 C98 1.347(5) . ?
F30 C122 1.332(5) . ?
F28 C122 1.332(5) . ?
F39 C137 1.341(5) . ?
F29 C122 1.350(5) . ?
F15 C105 1.339(6) . ?
F12 C98 1.346(5) . ?
F48 C146 1.330(5) . ?
F10 C98 1.344(5) . ?
F38 C137 1.328(6) . ?
F3 C90 1.336(6) . ?
F14 C105 1.329(5) . ?
F2 C90 1.335(6) . ?
F16 C106 1.309(6) . ?
F43 C145 1.334(6) . ?
F44 C145 1.351(6) . ?
F47 C146 1.344(6) . ?
F41A C138 1.325(12) . ?
F46 C146 1.335(5) . ?
F45 C145 1.319(6) . ?
F25A C121 1.329(6) . ?
F13 C105 1.337(5) . ?
F1 C90 1.338(6) . ?
N1 C1 1.163(5) . ?
N1 C2 1.465(5) . ?
F37 C137 1.325(6) . ?
F27A C121 1.354(6) . ?
N2 C42 1.152(5) . ?
N2 C43 1.461(5) . ?
F18 C106 1.342(6) . ?
F21 C113 1.330(6) . ?
C119 C120 1.428(6) . ?
C119 C118 1.357(5) . ?
C119 C122 1.505(5) . ?
F40A C138 1.385(8) . ?
F31A C129 1.336(7) . ?
F35A C130 1.313(12) . ?
F17 C106 1.324(6) . ?
F26A C121 1.333(6) . ?
F20 C113 1.324(6) . ?
F42A C138 1.323(8) . ?
F32A C129 1.321(7) . ?
C47 C52 1.416(5) . ?
C47 C48 1.397(6) . ?
F5A C89 1.384(8) . ?
C11 C6 1.416(6) . ?
C11 C10 1.399(6) . ?
C11 B1 1.616(6) . ?
C6 C7 1.401(6) . ?
C35 C30 1.417(6) . ?
C35 C34 1.404(6) . ?
C35 B1 1.612(6) . ?
C115 C120 1.405(5) . ?
C115 C116 1.407(5) . ?
C115 B4 1.643(6) . ?
C93 C94 1.375(6) . ?
C93 C92 1.391(6) . ?
C93 C97 1.509(6) . ?
C30 C31 1.398(6) . ?
C64 C59 1.421(6) . ?
C64 C63 1.402(6) . ?
C64 B2 1.617(6) . ?
F8A C97 1.357(6) . ?
C52 C51 1.400(5) . ?
C52 B2 1.616(6) . ?
C59 C60 1.396(6) . ?
C95 C94 1.396(6) . ?
C95 C96 1.384(6) . ?
C95 C98 1.487(6) . ?
C120 H120 0.9500 . ?
F19 C113 1.324(6) . ?
C144 H144 0.9500 . ?
C144 C139 1.409(6) . ?
C144 C143 1.401(6) . ?
C2 C3 1.531(6) . ?
C2 C5 1.518(6) . ?
C2 C4 1.527(6) . ?
C39 H39 1.0000 . ?
C39 C40 1.531(6) . ?
C39 C41 1.541(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.399(6) . ?
C19 C20 1.383(7) . ?
C94 H94 0.9500 . ?
C116 H116 0.9500 . ?
C116 C117 1.386(6) . ?
F4A C89 1.301(9) . ?
C134 H134 0.9500 . ?
C134 C133 1.388(6) . ?
C134 C135 1.387(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.380(6) . ?
C92 H92 0.9500 . ?
C92 C91 1.405(6) . ?
C139 C140 1.405(6) . ?
C139 B4 1.632(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C104 H104 0.9500 . ?
C104 C103 1.395(6) . ?
C104 C99 1.409(6) . ?
C118 H118 0.9500 . ?
C118 C117 1.386(6) . ?
C75 H75 0.9500 . ?
C75 C74 1.381(6) . ?
C75 C76 1.412(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.393(6) . ?
C23 C18 1.411(6) . ?
C23 C22 1.411(6) . ?
C23 B1 1.613(6) . ?
C133 C132 1.391(6) . ?
C133 C137 1.497(6) . ?
C63 H63 0.9500 . ?
C63 C62 1.386(6) . ?
C135 C136 1.405(6) . ?
C135 C138 1.494(6) . ?
C123 C128 1.398(6) . ?
C123 C124 1.397(6) . ?
C123 B4 1.650(6) . ?
C102 H102 0.9500 . ?
C102 C103 1.385(6) . ?
C102 C101 1.388(6) . ?
F7A C97 1.282(6) . ?
C136 H136 0.9500 . ?
C136 C131 1.407(6) . ?
C74 H74 0.9500 . ?
C74 C73 1.384(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.389(6) . ?
C56 H56 1.0000 . ?
C56 C58 1.527(6) . ?
C56 C57 1.537(6) . ?
C131 C132 1.398(6) . ?
C131 B4 1.643(6) . ?
C83 C88 1.400(6) . ?
C83 C84 1.400(6) . ?
C83 B3 1.644(6) . ?
C36 H36 1.0000 . ?
C36 C37 1.529(6) . ?
C36 C38 1.536(6) . ?
C96 H96 0.9500 . ?
C96 C91 1.410(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.385(6) . ?
C50 C49 1.381(6) . ?
C76 C71 1.417(6) . ?
C76 B2 1.612(6) . ?
C107 C108 1.408(6) . ?
C107 C112 1.396(6) . ?
C107 B3 1.636(7) . ?
C88 H88 0.9500 . ?
C88 C87 1.394(6) . ?
C43 C44 1.524(6) . ?
C43 C45 1.535(6) . ?
C43 C46 1.539(6) . ?
C73 H73 0.9500 . ?
C73 C72 1.385(6) . ?
C132 H132 0.9500 . ?
F33A C129 1.344(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.381(6) . ?
C91 B3 1.654(6) . ?
C117 C121 1.504(5) . ?
C103 C106 1.498(6) . ?
C108 H108 0.9500 . ?
C108 C109 1.393(6) . ?
C143 C142 1.389(6) . ?
C143 C146 1.505(6) . ?
F9A C97 1.356(6) . ?
C12 H12 1.0000 . ?
C12 C14 1.517(6) . ?
C12 C13 1.530(6) . ?
C15 H15 1.0000 . ?
C15 C16 1.536(6) . ?
C15 C17 1.539(7) . ?
C121 F26B 1.300(17) . ?
C121 F27B 1.276(17) . ?
C121 F25B 1.305(17) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
F36A C130 1.363(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C54 1.533(6) . ?
C53 C55 1.516(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(7) . ?
C51 H51 0.9500 . ?
C128 H128 0.9500 . ?
C128 C127 1.406(6) . ?
F34A C130 1.285(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.389(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C142 H142 0.9500 . ?
C142 C141 1.394(6) . ?
C87 C86 1.381(7) . ?
C87 C90 1.506(6) . ?
C101 C100 1.390(6) . ?
C101 C105 1.495(6) . ?
C71 C72 1.399(6) . ?
C72 H72 0.9500 . ?
C20 H20 0.9500 . ?
C68 H68 1.0000 . ?
C68 C69 1.542(6) . ?
C68 C70 1.521(6) . ?
C80 H80 1.0000 . ?
C80 C81 1.538(6) . ?
C80 C82 1.523(6) . ?
C124 H124 0.9500 . ?
C124 C125 1.393(6) . ?
C140 H140 0.9500 . ?
C140 C141 1.381(6) . ?
C32 H32 0.9500 . ?
C97 F7B 1.389(13) . ?
C97 F8B 1.207(13) . ?
C97 F9B 1.349(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C109 C113 1.499(7) . ?
C109 C110 1.390(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.386(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(7) . ?
C99 C100 1.394(6) . ?
C99 B3 1.644(6) . ?
F6A C89 1.331(8) . ?
C77 H77 1.0000 . ?
C77 C79 1.532(6) . ?
C77 C78 1.518(7) . ?
C27 H27 1.0000 . ?
C27 C29 1.513(7) . ?
C27 C28 1.539(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C62 H62 0.9500 . ?
C62 C61 1.380(7) . ?
C100 H100 0.9500 . ?
C86 H86 0.9500 . ?
C86 C85 1.375(7) . ?
C84 H84 0.9500 . ?
C84 C85 1.401(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C141 C145 1.493(6) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C138 F41B 1.32(3) . ?
C138 F40B 1.261(18) . ?
C138 F42B 1.402(19) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C26 1.527(7) . ?
C24 C25 1.519(7) . ?
C125 C129 1.493(7) . ?
C125 C126 1.396(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C49 H49 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C85 C89 1.504(7) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 C65 1.515(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C112 H112 0.9500 . ?
C112 C111 1.411(7) . ?
C61 H61 0.9500 . ?
C127 C126 1.369(7) . ?
C127 C130 1.501(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.376(7) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C110 H110 0.9500 . ?
C110 C111 1.369(8) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C89 F5B 1.18(2) . ?
C89 F6B 1.403(17) . ?
C89 F4B 1.32(3) . ?
B2 H2 1.31(4) . ?
C129 F32B 1.08(5) . ?
C129 F31B 1.22(5) . ?
C129 F33B 1.30(4) . ?
C126 H126 0.9500 . ?
C111 C114 1.479(7) . ?
F24A C114 1.286(12) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C130 F34B 1.52(2) . ?
C130 F35B 1.33(4) . ?
C130 F36B 1.246(17) . ?
C65 H65 1.0000 . ?
C65 C66 1.529(7) . ?
B1 H1 1.38(6) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C8 H8 0.9500 . ?
C154 H15A 0.9900 . ?
C154 H15B 0.9900 . ?
C154 C155 1.465(8) . ?
C154 C153 1.504(8) . ?
F22A C114 1.301(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C155 H15C 0.9900 . ?
C155 H15D 0.9900 . ?
C155 C156 1.516(9) . ?
C153 H15E 0.9900 . ?
C153 H15F 0.9900 . ?
C153 C152 1.524(10) . ?
C114 F23A 1.544(12) . ?
C114 F24B 1.262(15) . ?
C114 F23B 1.171(12) . ?
C114 F22B 1.520(12) . ?
C156 H15G 0.9800 . ?
C156 H15H 0.9800 . ?
C156 H15I 0.9800 . ?
C152 H15J 0.9800 . ?
C152 H15K 0.9800 . ?
C152 H15L 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C163 H16D 0.9900 . ?
C163 H16E 0.9900 . ?
C163 C165 1.52(2) . ?
C163 C161 1.51(2) . ?
C165 H16F 0.9800 . ?
C165 H16G 0.9800 . ?
C165 H16H 0.9800 . ?
C158 H15R 0.9800 . ?
C158 H15S 0.9800 . ?
C158 H15T 0.9800 . ?
C158 C160 1.46(4) . ?
C161 H16I 0.9900 . ?
C161 H16J 0.9900 . ?
C161 C159 1.57(2) . ?
C159 H15M 0.9900 . ?
C159 H15N 0.9900 . ?
C159 C157 1.51(3) . ?
C157 H15O 0.9800 . ?
C157 H15P 0.9800 . ?
C157 H15Q 0.9800 . ?
C166 H16K 0.9800 . ?
C166 H16L 0.9800 . ?
C166 H16M 0.9800 . ?
C166 C164 1.46(3) . ?
C164 H16N 0.9900 . ?
C164 H16O 0.9900 . ?
C164 C162 1.57(3) . ?
C162 H16P 0.9900 . ?
C162 H16Q 0.9900 . ?
C162 C160 1.40(3) . ?
C160 H16R 0.9900 . ?
C160 H16S 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C150 H15U 0.9900 . ?
C150 H15V 0.9900 . ?
C150 C149 1.53(3) . ?
C150 C151 1.43(3) . ?
C149 H14D 0.9900 . ?
C149 H14E 0.9900 . ?
C149 C148 1.46(2) . ?
C151 H15W 0.9800 . ?
C151 H15X 0.9800 . ?
C151 H15Y 0.9800 . ?
C148 H14F 0.9900 . ?
C148 H14G 0.9900 . ?
C148 C147 1.59(2) . ?
C147 H14H 0.9800 . ?
C147 H14I 0.9800 . ?
C147 H14J 0.9800 . ?
F32B F31B 1.77(7) . ?

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 P3 115.03(4) . . ?
P1 Fe1 P2 117.24(4) . . ?
P1 Fe1 H1 77(3) . . ?
P3 Fe1 P2 113.69(4) . . ?
P3 Fe1 H1 81(3) . . ?
P2 Fe1 H1 74(3) . . ?
C1 Fe1 P1 101.51(12) . . ?
C1 Fe1 P3 104.35(13) . . ?
C1 Fe1 P2 102.22(12) . . ?
C1 Fe1 H1 175(3) . . ?
P4 Fe2 H2 73.4(17) . . ?
P6 Fe2 P4 118.25(4) . . ?
P6 Fe2 P5 113.85(4) . . ?
P6 Fe2 H2 75.5(17) . . ?
P5 Fe2 P4 114.13(4) . . ?
P5 Fe2 H2 83.9(17) . . ?
C42 Fe2 P4 103.79(13) . . ?
C42 Fe2 P6 100.78(13) . . ?
C42 Fe2 P5 103.10(13) . . ?
C42 Fe2 H2 173.0(17) . . ?
C47 P4 Fe2 106.90(13) . . ?
C47 P4 C56 103.41(19) . . ?
C47 P4 C53 106.70(19) . . ?
C56 P4 Fe2 122.57(14) . . ?
C53 P4 Fe2 113.42(15) . . ?
C53 P4 C56 102.55(19) . . ?
C71 P6 Fe2 107.30(13) . . ?
C71 P6 C80 104.10(19) . . ?
C71 P6 C77 106.1(2) . . ?
C80 P6 Fe2 120.43(14) . . ?
C77 P6 Fe2 114.34(15) . . ?
C77 P6 C80 103.3(2) . . ?
C6 P1 Fe1 107.32(14) . . ?
C6 P1 C12 106.20(19) . . ?
C6 P1 C15 103.6(2) . . ?
C12 P1 Fe1 113.10(14) . . ?
C12 P1 C15 102.7(2) . . ?
C15 P1 Fe1 122.62(16) . . ?
C30 P3 Fe1 106.56(13) . . ?
C30 P3 C39 102.44(19) . . ?
C30 P3 C36 107.04(19) . . ?
C39 P3 Fe1 123.24(14) . . ?
C36 P3 Fe1 112.92(14) . . ?
C36 P3 C39 103.29(19) . . ?
C18 P2 Fe1 106.54(14) . . ?
C18 P2 C27 103.6(2) . . ?
C18 P2 C24 107.2(2) . . ?
C27 P2 Fe1 124.20(15) . . ?
C24 P2 Fe1 111.87(15) . . ?
C24 P2 C27 102.2(2) . . ?
C59 P5 Fe2 106.90(14) . . ?
C59 P5 C68 100.2(2) . . ?
C59 P5 C65 107.9(2) . . ?
C68 P5 Fe2 125.43(15) . . ?
C65 P5 Fe2 111.71(15) . . ?
C65 P5 C68 103.2(2) . . ?
C1 N1 C2 173.1(4) . . ?
C42 N2 C43 177.4(4) . . ?
C120 C119 C122 119.0(3) . . ?
C118 C119 C120 121.1(3) . . ?
C118 C119 C122 119.8(4) . . ?
C52 C47 P4 120.3(3) . . ?
C48 C47 P4 119.1(3) . . ?
C48 C47 C52 120.6(4) . . ?
C6 C11 B1 124.2(4) . . ?
C10 C11 C6 116.8(4) . . ?
C10 C11 B1 119.0(4) . . ?
C11 C6 P1 118.9(3) . . ?
C7 C6 P1 120.8(3) . . ?
C7 C6 C11 120.2(4) . . ?
C30 C35 B1 124.4(4) . . ?
C34 C35 C30 116.3(4) . . ?
C34 C35 B1 119.2(4) . . ?
C120 C115 C116 115.8(4) . . ?
C120 C115 B4 123.3(3) . . ?
C116 C115 B4 120.7(3) . . ?
N1 C1 Fe1 178.1(4) . . ?
C94 C93 C92 122.3(4) . . ?
C94 C93 C97 119.4(4) . . ?
C92 C93 C97 118.2(4) . . ?
C35 C30 P3 119.7(3) . . ?
C31 C30 P3 119.6(3) . . ?
C31 C30 C35 120.8(4) . . ?
C59 C64 B2 124.6(4) . . ?
C63 C64 C59 116.9(4) . . ?
C63 C64 B2 118.6(4) . . ?
C47 C52 B2 123.7(3) . . ?
C51 C52 C47 117.0(4) . . ?
C51 C52 B2 119.3(3) . . ?
C64 C59 P5 118.7(3) . . ?
C60 C59 P5 121.2(3) . . ?
C60 C59 C64 120.1(4) . . ?
C94 C95 C98 117.8(4) . . ?
C96 C95 C94 121.0(4) . . ?
C96 C95 C98 121.1(4) . . ?
C119 C120 H120 119.5 . . ?
C115 C120 C119 121.0(4) . . ?
C115 C120 H120 119.5 . . ?
C139 C144 H144 119.3 . . ?
C143 C144 H144 119.3 . . ?
C143 C144 C139 121.3(4) . . ?
N1 C2 C3 106.9(4) . . ?
N1 C2 C5 107.8(4) . . ?
N1 C2 C4 107.8(3) . . ?
C5 C2 C3 112.2(4) . . ?
C5 C2 C4 110.5(4) . . ?
C4 C2 C3 111.5(4) . . ?
N2 C42 Fe2 177.8(4) . . ?
P3 C39 H39 107.7 . . ?
C40 C39 P3 111.0(3) . . ?
C40 C39 H39 107.7 . . ?
C40 C39 C41 108.6(4) . . ?
C41 C39 P3 114.0(3) . . ?
C41 C39 H39 107.7 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C20 C19 C18 120.8(4) . . ?
C93 C94 C95 117.3(4) . . ?
C93 C94 H94 121.3 . . ?
C95 C94 H94 121.3 . . ?
C115 C116 H116 118.9 . . ?
C117 C116 C115 122.3(4) . . ?
C117 C116 H116 118.9 . . ?
C133 C134 H134 121.0 . . ?
C135 C134 H134 121.0 . . ?
C135 C134 C133 118.0(4) . . ?
C35 C34 H34 118.6 . . ?
C33 C34 C35 122.9(4) . . ?
C33 C34 H34 118.6 . . ?
C93 C92 H92 119.3 . . ?
C93 C92 C91 121.5(4) . . ?
C91 C92 H92 119.3 . . ?
C144 C139 B4 124.6(4) . . ?
C140 C139 C144 115.8(4) . . ?
C140 C139 B4 119.5(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C103 C104 H104 119.2 . . ?
C103 C104 C99 121.5(4) . . ?
C99 C104 H104 119.2 . . ?
C119 C118 H118 120.7 . . ?
C119 C118 C117 118.7(4) . . ?
C117 C118 H118 120.7 . . ?
C74 C75 H75 118.8 . . ?
C74 C75 C76 122.4(4) . . ?
C76 C75 H75 118.8 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(4) . . ?
C32 C31 H31 119.6 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.4(4) . . ?
C49 C48 H48 119.8 . . ?
C18 C23 B1 124.6(4) . . ?
C22 C23 C18 116.8(4) . . ?
C22 C23 B1 118.6(4) . . ?
C134 C133 C132 120.9(4) . . ?
C134 C133 C137 120.3(4) . . ?
C132 C133 C137 118.8(4) . . ?
C64 C63 H63 118.8 . . ?
C62 C63 C64 122.5(4) . . ?
C62 C63 H63 118.8 . . ?
C134 C135 C136 121.2(4) . . ?
C134 C135 C138 120.1(4) . . ?
C136 C135 C138 118.7(4) . . ?
C128 C123 B4 121.5(4) . . ?
C124 C123 C128 116.4(4) . . ?
C124 C123 B4 121.7(4) . . ?
C103 C102 H102 120.8 . . ?
C103 C102 C101 118.4(4) . . ?
C101 C102 H102 120.8 . . ?
C135 C136 H136 119.3 . . ?
C135 C136 C131 121.3(4) . . ?
C131 C136 H136 119.3 . . ?
C75 C74 H74 119.9 . . ?
C75 C74 C73 120.2(4) . . ?
C73 C74 H74 119.9 . . ?
C34 C33 H33 120.2 . . ?
C34 C33 C32 119.6(4) . . ?
C32 C33 H33 120.2 . . ?
P4 C56 H56 107.5 . . ?
C58 C56 P4 111.6(3) . . ?
C58 C56 H56 107.5 . . ?
C58 C56 C57 108.4(4) . . ?
C57 C56 P4 114.2(3) . . ?
C57 C56 H56 107.5 . . ?
C136 C131 B4 123.0(4) . . ?
C132 C131 C136 116.1(4) . . ?
C132 C131 B4 120.9(4) . . ?
C88 C83 B3 124.2(4) . . ?
C84 C83 C88 115.8(4) . . ?
C84 C83 B3 119.8(4) . . ?
P3 C36 H36 108.0 . . ?
C37 C36 P3 111.8(3) . . ?
C37 C36 H36 108.0 . . ?
C37 C36 C38 110.7(4) . . ?
C38 C36 P3 110.2(3) . . ?
C38 C36 H36 108.0 . . ?
C95 C96 H96 118.8 . . ?
C95 C96 C91 122.5(4) . . ?
C91 C96 H96 118.8 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(4) . . ?
C75 C76 C71 116.5(4) . . ?
C75 C76 B2 118.4(4) . . ?
C71 C76 B2 125.0(4) . . ?
C108 C107 B3 120.7(4) . . ?
C112 C107 C108 115.1(4) . . ?
C112 C107 B3 123.8(4) . . ?
C83 C88 H88 119.0 . . ?
C87 C88 C83 122.1(4) . . ?
C87 C88 H88 119.0 . . ?
N2 C43 C44 107.6(3) . . ?
N2 C43 C45 108.0(4) . . ?
N2 C43 C46 107.2(3) . . ?
C44 C43 C45 112.4(4) . . ?
C44 C43 C46 110.9(4) . . ?
C45 C43 C46 110.5(4) . . ?
C74 C73 H73 120.4 . . ?
C74 C73 C72 119.2(4) . . ?
C72 C73 H73 120.4 . . ?
F30 C122 F29 106.6(3) . . ?
F30 C122 C119 114.7(3) . . ?
F28 C122 F30 107.5(3) . . ?
F28 C122 F29 106.3(3) . . ?
F28 C122 C119 111.4(3) . . ?
F29 C122 C119 110.0(3) . . ?
C133 C132 C131 122.5(4) . . ?
C133 C132 H132 118.8 . . ?
C131 C132 H132 118.8 . . ?
C19 C18 P2 120.2(3) . . ?
C19 C18 C23 120.6(4) . . ?
C23 C18 P2 119.1(3) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 C23 121.9(4) . . ?
C21 C22 H22 119.0 . . ?
C92 C91 C96 115.4(4) . . ?
C92 C91 B3 122.8(4) . . ?
C96 C91 B3 121.8(4) . . ?
C116 C117 C121 120.1(4) . . ?
C118 C117 C116 121.1(4) . . ?
C118 C117 C121 118.8(4) . . ?
C104 C103 C106 118.8(4) . . ?
C102 C103 C104 121.2(4) . . ?
C102 C103 C106 119.9(4) . . ?
C107 C108 H108 118.5 . . ?
C109 C108 C107 123.0(4) . . ?
C109 C108 H108 118.5 . . ?
C144 C143 C146 118.2(4) . . ?
C142 C143 C144 121.3(4) . . ?
C142 C143 C146 120.4(4) . . ?
F11 C98 C95 112.6(4) . . ?
F12 C98 F11 106.0(3) . . ?
F12 C98 C95 112.8(4) . . ?
F10 C98 F11 106.7(4) . . ?
F10 C98 F12 105.3(4) . . ?
F10 C98 C95 112.8(3) . . ?
P1 C12 H12 107.9 . . ?
C14 C12 P1 111.4(3) . . ?
C14 C12 H12 107.9 . . ?
C14 C12 C13 110.9(4) . . ?
C13 C12 P1 110.7(3) . . ?
C13 C12 H12 107.9 . . ?
P1 C15 H15 107.7 . . ?
C16 C15 P1 111.7(3) . . ?
C16 C15 H15 107.7 . . ?
C16 C15 C17 108.0(4) . . ?
C17 C15 P1 113.8(3) . . ?
C17 C15 H15 107.7 . . ?
F25A C121 F27A 104.9(4) . . ?
F25A C121 F26A 105.4(5) . . ?
F25A C121 C117 113.9(4) . . ?
F27A C121 C117 113.6(4) . . ?
F26A C121 F27A 105.5(5) . . ?
F26A C121 C117 112.7(4) . . ?
F26B C121 C117 108.0(8) . . ?
F26B C121 F25B 109.4(12) . . ?
F27B C121 C117 111.1(10) . . ?
F27B C121 F26B 106.2(12) . . ?
F27B C121 F25B 109.7(13) . . ?
F25B C121 C117 112.3(9) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P4 C53 H53 107.8 . . ?
C54 C53 P4 110.1(3) . . ?
C54 C53 H53 107.8 . . ?
C55 C53 P4 111.2(3) . . ?
C55 C53 H53 107.8 . . ?
C55 C53 C54 111.9(4) . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C52 C51 H51 118.9 . . ?
C50 C51 C52 122.1(4) . . ?
C50 C51 H51 118.9 . . ?
C123 C128 H128 119.3 . . ?
C123 C128 C127 121.4(4) . . ?
C127 C128 H128 119.3 . . ?
C11 C10 H10 118.8 . . ?
C9 C10 C11 122.5(4) . . ?
C9 C10 H10 118.8 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C143 C142 H142 121.1 . . ?
C143 C142 C141 117.8(4) . . ?
C141 C142 H142 121.1 . . ?
C88 C87 C90 122.0(4) . . ?
C86 C87 C88 120.5(4) . . ?
C86 C87 C90 117.4(4) . . ?
C102 C101 C100 119.9(4) . . ?
C102 C101 C105 121.3(4) . . ?
C100 C101 C105 118.7(4) . . ?
C76 C71 P6 119.4(3) . . ?
C72 C71 P6 120.2(3) . . ?
C72 C71 C76 120.4(4) . . ?
C73 C72 C71 121.2(4) . . ?
C73 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
P5 C68 H68 107.7 . . ?
C69 C68 P5 112.8(3) . . ?
C69 C68 H68 107.7 . . ?
C70 C68 P5 112.0(3) . . ?
C70 C68 H68 107.7 . . ?
C70 C68 C69 108.8(4) . . ?
P6 C80 H80 107.4 . . ?
C81 C80 P6 114.2(3) . . ?
C81 C80 H80 107.4 . . ?
C82 C80 P6 111.1(3) . . ?
C82 C80 H80 107.4 . . ?
C82 C80 C81 109.0(4) . . ?
C123 C124 H124 119.0 . . ?
C125 C124 C123 122.1(4) . . ?
C125 C124 H124 119.0 . . ?
C139 C140 H140 118.6 . . ?
C141 C140 C139 122.8(4) . . ?
C141 C140 H140 118.6 . . ?
C31 C32 C33 119.7(4) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
F8A C97 C93 109.6(4) . . ?
F7A C97 C93 115.5(4) . . ?
F7A C97 F8A 107.4(5) . . ?
F7A C97 F9A 108.6(5) . . ?
F9A C97 C93 113.2(4) . . ?
F9A C97 F8A 101.5(5) . . ?
F7B C97 C93 111.3(6) . . ?
F8B C97 C93 116.5(7) . . ?
F8B C97 F7B 105.6(11) . . ?
F8B C97 F9B 111.6(12) . . ?
F9B C97 C93 109.8(6) . . ?
F9B C97 F7B 100.8(10) . . ?
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 . . ?
F48 C146 F47 104.6(4) . . ?
F48 C146 F46 106.6(4) . . ?
F48 C146 C143 113.0(4) . . ?
F47 C146 C143 113.0(4) . . ?
F46 C146 F47 106.0(4) . . ?
F46 C146 C143 112.9(4) . . ?
C108 C109 C113 119.8(4) . . ?
C110 C109 C108 119.9(5) . . ?
C110 C109 C113 120.3(4) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.1(4) . . ?
C61 C60 H60 119.4 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.1(4) . . ?
C8 C7 H7 119.5 . . ?
C104 C99 B3 123.5(4) . . ?
C100 C99 C104 115.5(4) . . ?
C100 C99 B3 120.7(4) . . ?
P6 C77 H77 107.7 . . ?
C79 C77 P6 110.9(3) . . ?
C79 C77 H77 107.7 . . ?
C78 C77 P6 112.1(3) . . ?
C78 C77 H77 107.7 . . ?
C78 C77 C79 110.5(4) . . ?
P2 C27 H27 107.3 . . ?
C29 C27 P2 111.7(3) . . ?
C29 C27 H27 107.3 . . ?
C29 C27 C28 109.0(4) . . ?
C28 C27 P2 114.0(3) . . ?
C28 C27 H27 107.3 . . ?
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 . . ?
C63 C62 H62 120.1 . . ?
C61 C62 C63 119.8(4) . . ?
C61 C62 H62 120.1 . . ?
C101 C100 C99 123.4(4) . . ?
C101 C100 H100 118.3 . . ?
C99 C100 H100 118.3 . . ?
C87 C86 H86 120.5 . . ?
C85 C86 C87 119.1(4) . . ?
C85 C86 H86 120.5 . . ?
C83 C84 H84 118.9 . . ?
C83 C84 C85 122.2(4) . . ?
C85 C84 H84 118.9 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C142 C141 C145 119.5(4) . . ?
C140 C141 C142 120.8(4) . . ?
C140 C141 C145 119.6(4) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 . . ?
F41A C138 F40A 105.3(8) . . ?
F41A C138 C135 114.3(10) . . ?
F40A C138 C135 111.1(5) . . ?
F42A C138 F41A 109.5(8) . . ?
F42A C138 F40A 102.4(6) . . ?
F42A C138 C135 113.2(5) . . ?
F41B C138 C135 112(2) . . ?
F41B C138 F42B 104.8(17) . . ?
F40B C138 C135 117.9(11) . . ?
F40B C138 F41B 111(2) . . ?
F40B C138 F42B 101.1(13) . . ?
F42B C138 C135 108.0(9) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
P2 C24 H24 108.5 . . ?
C26 C24 P2 109.5(3) . . ?
C26 C24 H24 108.5 . . ?
C25 C24 P2 111.2(3) . . ?
C25 C24 H24 108.5 . . ?
C25 C24 C26 110.6(4) . . ?
F15 C105 C101 112.0(4) . . ?
F14 C105 F15 105.7(4) . . ?
F14 C105 F13 107.7(4) . . ?
F14 C105 C101 113.4(4) . . ?
F13 C105 F15 104.8(4) . . ?
F13 C105 C101 112.6(4) . . ?
C124 C125 C129 120.5(4) . . ?
C124 C125 C126 120.5(4) . . ?
C126 C125 C129 118.9(4) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(4) . . ?
C50 C49 H49 120.2 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F21 C113 C109 114.1(4) . . ?
F20 C113 F21 104.2(4) . . ?
F20 C113 C109 113.3(5) . . ?
F19 C113 F21 104.5(5) . . ?
F19 C113 F20 107.2(5) . . ?
F19 C113 C109 112.8(4) . . ?
F3 C90 F1 106.6(4) . . ?
F3 C90 C87 112.2(4) . . ?
F2 C90 F3 105.8(4) . . ?
F2 C90 F1 107.0(4) . . ?
F2 C90 C87 112.2(4) . . ?
F1 C90 C87 112.6(4) . . ?
F39 C137 C133 113.3(4) . . ?
F38 C137 F39 105.9(4) . . ?
F38 C137 C133 112.8(4) . . ?
F37 C137 F39 106.5(4) . . ?
F37 C137 F38 106.3(4) . . ?
F37 C137 C133 111.5(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C86 C85 C84 120.3(4) . . ?
C86 C85 C89 120.3(4) . . ?
C84 C85 C89 119.4(4) . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
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 . . ?
C107 C112 H112 118.9 . . ?
C107 C112 C111 122.2(5) . . ?
C111 C112 H112 118.9 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.6(4) . . ?
C62 C61 H61 120.2 . . ?
C115 B4 C123 113.5(3) . . ?
C115 B4 C131 110.4(3) . . ?
C139 B4 C115 103.8(3) . . ?
C139 B4 C123 113.7(3) . . ?
C139 B4 C131 110.9(3) . . ?
C131 B4 C123 104.7(3) . . ?
C128 C127 C130 119.5(5) . . ?
C126 C127 C128 121.2(4) . . ?
C126 C127 C130 119.3(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 H9 120.0 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C109 C110 H110 120.5 . . ?
C111 C110 C109 119.0(5) . . ?
C111 C110 H110 120.5 . . ?
F16 C106 F18 104.7(4) . . ?
F16 C106 F17 107.0(4) . . ?
F16 C106 C103 114.0(4) . . ?
F18 C106 C103 111.1(4) . . ?
F17 C106 F18 106.8(4) . . ?
F17 C106 C103 112.6(4) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F5A C89 C85 112.4(5) . . ?
F4A C89 F5A 104.5(7) . . ?
F4A C89 F6A 110.1(7) . . ?
F4A C89 C85 115.0(7) . . ?
F6A C89 F5A 100.5(6) . . ?
F6A C89 C85 113.1(5) . . ?
F5B C89 C85 118.8(11) . . ?
F5B C89 F6B 114.4(15) . . ?
F5B C89 F4B 111(2) . . ?
F6B C89 C85 106.4(8) . . ?
F4B C89 C85 108.5(14) . . ?
F4B C89 F6B 95.4(13) . . ?
C64 B2 H2 108.5(19) . . ?
C52 B2 C64 113.8(3) . . ?
C52 B2 H2 95.7(19) . . ?
C76 B2 C64 115.8(3) . . ?
C76 B2 C52 117.8(3) . . ?
C76 B2 H2 101.8(19) . . ?
F31A C129 F33A 104.2(5) . . ?
F31A C129 C125 113.7(4) . . ?
F32A C129 F31A 104.4(5) . . ?
F32A C129 F33A 107.7(5) . . ?
F32A C129 C125 113.0(5) . . ?
F33A C129 C125 113.1(5) . . ?
F32B C129 C125 114(2) . . ?
F32B C129 F31B 100(4) . . ?
F32B C129 F33B 113(3) . . ?
F31B C129 C125 104(2) . . ?
F31B C129 F33B 111(3) . . ?
F33B C129 C125 113.8(17) . . ?
C125 C126 H126 120.8 . . ?
C127 C126 C125 118.3(4) . . ?
C127 C126 H126 120.8 . . ?
C112 C111 C114 120.6(5) . . ?
C110 C111 C112 120.7(4) . . ?
C110 C111 C114 118.6(5) . . ?
F43 C145 F44 105.1(4) . . ?
F43 C145 C141 111.9(4) . . ?
F44 C145 C141 112.4(4) . . ?
F45 C145 F43 106.6(4) . . ?
F45 C145 F44 106.2(4) . . ?
F45 C145 C141 114.0(4) . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
F35A C130 F36A 105.6(6) . . ?
F35A C130 C127 112.7(7) . . ?
F36A C130 C127 110.4(5) . . ?
F34A C130 F35A 108.6(8) . . ?
F34A C130 F36A 106.4(5) . . ?
F34A C130 C127 112.8(5) . . ?
C127 C130 F34B 108.4(8) . . ?
F35B C130 C127 116.5(19) . . ?
F35B C130 F34B 92.1(19) . . ?
F36B C130 C127 121.0(10) . . ?
F36B C130 F34B 97.4(15) . . ?
F36B C130 F35B 114(2) . . ?
P5 C65 H65 108.3 . . ?
C67 C65 P5 111.3(3) . . ?
C67 C65 H65 108.3 . . ?
C67 C65 C66 110.6(4) . . ?
C66 C65 P5 109.8(3) . . ?
C66 C65 H65 108.3 . . ?
C11 B1 H1 104(3) . . ?
C35 B1 C11 115.4(3) . . ?
C35 B1 C23 116.0(3) . . ?
C35 B1 H1 104(3) . . ?
C23 B1 C11 116.1(4) . . ?
C23 B1 H1 98(3) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
H15A C154 H15B 107.5 . . ?
C155 C154 H15A 108.5 . . ?
C155 C154 H15B 108.5 . . ?
C155 C154 C153 115.1(5) . . ?
C153 C154 H15A 108.5 . . ?
C153 C154 H15B 108.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C83 B3 C91 104.6(3) . . ?
C107 B3 C83 116.3(4) . . ?
C107 B3 C91 111.0(4) . . ?
C107 B3 C99 103.8(3) . . ?
C99 B3 C83 111.9(4) . . ?
C99 B3 C91 109.2(3) . . ?
C154 C155 H15C 109.4 . . ?
C154 C155 H15D 109.4 . . ?
C154 C155 C156 111.2(5) . . ?
H15C C155 H15D 108.0 . . ?
C156 C155 H15C 109.4 . . ?
C156 C155 H15D 109.4 . . ?
C154 C153 H15E 109.3 . . ?
C154 C153 H15F 109.3 . . ?
C154 C153 C152 111.7(5) . . ?
H15E C153 H15F 107.9 . . ?
C152 C153 H15E 109.3 . . ?
C152 C153 H15F 109.3 . . ?
C111 C114 F23A 107.4(6) . . ?
C111 C114 F22B 106.4(6) . . ?
F24A C114 C111 117.1(8) . . ?
F24A C114 F22A 118.4(9) . . ?
F24A C114 F23A 100.2(8) . . ?
F22A C114 C111 115.3(7) . . ?
F22A C114 F23A 93.0(8) . . ?
F24B C114 C111 114.0(10) . . ?
F24B C114 F22B 100.6(9) . . ?
F23B C114 C111 118.6(8) . . ?
F23B C114 F24B 111.1(12) . . ?
F23B C114 F22B 103.8(10) . . ?
C155 C156 H15G 109.5 . . ?
C155 C156 H15H 109.5 . . ?
C155 C156 H15I 109.5 . . ?
H15G C156 H15H 109.5 . . ?
H15G C156 H15I 109.5 . . ?
H15H C156 H15I 109.5 . . ?
C153 C152 H15J 109.5 . . ?
C153 C152 H15K 109.5 . . ?
C153 C152 H15L 109.5 . . ?
H15J C152 H15K 109.5 . . ?
H15J C152 H15L 109.5 . . ?
H15K C152 H15L 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H16D C163 H16E 107.9 . . ?
C165 C163 H16D 109.2 . . ?
C165 C163 H16E 109.2 . . ?
C161 C163 H16D 109.2 . . ?
C161 C163 H16E 109.2 . . ?
C161 C163 C165 111.9(15) . . ?
C163 C165 H16F 109.5 . . ?
C163 C165 H16G 109.5 . . ?
C163 C165 H16H 109.5 . . ?
H16F C165 H16G 109.5 . . ?
H16F C165 H16H 109.5 . . ?
H16G C165 H16H 109.5 . . ?
H15R C158 H15S 109.5 . . ?
H15R C158 H15T 109.5 . . ?
H15S C158 H15T 109.5 . . ?
C160 C158 H15R 109.5 . . ?
C160 C158 H15S 109.5 . . ?
C160 C158 H15T 109.5 . . ?
C163 C161 H16I 108.1 . . ?
C163 C161 H16J 108.1 . . ?
C163 C161 C159 116.6(13) . . ?
H16I C161 H16J 107.3 . . ?
C159 C161 H16I 108.1 . . ?
C159 C161 H16J 108.1 . . ?
C161 C159 H15M 108.9 . . ?
C161 C159 H15N 108.9 . . ?
H15M C159 H15N 107.7 . . ?
C157 C159 C161 113.2(17) . . ?
C157 C159 H15M 108.9 . . ?
C157 C159 H15N 108.9 . . ?
C159 C157 H15O 109.5 . . ?
C159 C157 H15P 109.5 . . ?
C159 C157 H15Q 109.5 . . ?
H15O C157 H15P 109.5 . . ?
H15O C157 H15Q 109.5 . . ?
H15P C157 H15Q 109.5 . . ?
H16K C166 H16L 109.5 . . ?
H16K C166 H16M 109.5 . . ?
H16L C166 H16M 109.5 . . ?
C164 C166 H16K 109.5 . . ?
C164 C166 H16L 109.5 . . ?
C164 C166 H16M 109.5 . . ?
C166 C164 H16N 107.3 . . ?
C166 C164 H16O 107.3 . . ?
C166 C164 C162 120.1(19) . . ?
H16N C164 H16O 106.9 . . ?
C162 C164 H16N 107.3 . . ?
C162 C164 H16O 107.3 . . ?
C164 C162 H16P 108.4 . . ?
C164 C162 H16Q 108.4 . . ?
H16P C162 H16Q 107.5 . . ?
C160 C162 C164 115.4(19) . . ?
C160 C162 H16P 108.4 . . ?
C160 C162 H16Q 108.4 . . ?
C158 C160 H16R 109.9 . . ?
C158 C160 H16S 109.9 . . ?
C162 C160 C158 109(3) . . ?
C162 C160 H16R 109.9 . . ?
C162 C160 H16S 109.9 . . ?
H16R C160 H16S 108.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H15U C150 H15V 110.1 . . ?
C149 C150 H15U 112.7 . . ?
C149 C150 H15V 112.7 . . ?
C151 C150 H15U 112.7 . . ?
C151 C150 H15V 112.7 . . ?
C151 C150 C149 95.4(17) . . ?
C150 C149 H14D 107.8 . . ?
C150 C149 H14E 107.8 . . ?
H14D C149 H14E 107.2 . . ?
C148 C149 C150 117.9(19) . . ?
C148 C149 H14D 107.8 . . ?
C148 C149 H14E 107.8 . . ?
C150 C151 H15W 109.5 . . ?
C150 C151 H15X 109.5 . . ?
C150 C151 H15Y 109.5 . . ?
H15W C151 H15X 109.5 . . ?
H15W C151 H15Y 109.5 . . ?
H15X C151 H15Y 109.5 . . ?
C149 C148 H14F 107.9 . . ?
C149 C148 H14G 107.9 . . ?
C149 C148 C147 117.7(13) . . ?
H14F C148 H14G 107.2 . . ?
C147 C148 H14F 107.9 . . ?
C147 C148 H14G 107.9 . . ?
C148 C147 H14H 109.5 . . ?
C148 C147 H14I 109.5 . . ?
C148 C147 H14J 109.5 . . ?
H14H C147 H14I 109.5 . . ?
H14H C147 H14J 109.5 . . ?
H14I C147 H14J 109.5 . . ?
C129 F32B F31B 43(2) . . ?
C129 F31B F32B 37(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT412_Complex2            
;
PROBLEM: Short Intra XH3 .. XHn   H14C ..H18D   1.76 Ang.
RESPONSE: Associated with disordered residues
;
_vrf_PLAT413_Complex2            
;
PROBLEM: Short Inter XH3 .. XHn   H32 ..H18E   1.99 Ang.
RESPONSE: Associated with disordered residues
;
_vrf_PLAT220_Complex5            
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range   10.0 Ratio
RESPONSE: Likely due to incomplete resolution of disorder in K-coordinated THF molecule
;
_vrf_PLAT213_tBuNCB-Hcation      
;
PROBLEM: Atom C119   has ADP max/min Ratio .....   4.7 prolat
RESPONSE: Associated with disordered BAr4F residue
;
# end Validation Reply Form





