#------------------------------------------------------------------------------
#$Date: 2016-04-05 19:29:07 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181676 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/83/7038343.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7038343
loop_
_publ_author_name
'Artyushin, Oleg I.'
'Matveeva, Ekaterina V.'
'Vologzhanina, Anna V.'
'Voloshin, Yan Z.'
_publ_section_title
;
 Clathrochelates meet phosphorus. New thio- and phosphorylation reactions
 of an iron(ii) dichloroclathrochelate precursor and preparation of its
 first phosphorus(iii)-containing macrobicyclic derivative.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5328
_journal_page_last               5333
_journal_paper_doi               10.1039/c6dt00164e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C42 H30 B2 Cl F2 Fe N6 O7 P, 0.5(C4 H10 O)'
_chemical_formula_sum            'C44 H35 B2 Cl F2 Fe N6 O7.5 P'
_chemical_formula_weight         949.67
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-18 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                116.261(3)
_cell_angle_beta                 91.671(3)
_cell_angle_gamma                95.321(4)
_cell_formula_units_Z            2
_cell_length_a                   12.3200(13)
_cell_length_b                   13.7730(18)
_cell_length_c                   13.8321(17)
_cell_measurement_reflns_used    2170
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.80
_cell_measurement_theta_min      2.21
_cell_volume                     2089.3(4)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_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    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24879
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.647
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABs (Sheldrick, 1998)'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             974
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether/hexane'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         11049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0405P)²+1.2451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8961
_reflns_number_total             11049
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00164e2.cif
_cod_data_source_block           od4
_cod_depositor_comments
'Adding full bibliography for 7038343--7038346.cif.'
_cod_original_formula_sum        'C44 H35 B2 Cl F2 Fe N6 O7.50 P'
_cod_database_code               7038343
_shelxl_version_number           2014-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.896
_shelx_estimated_absorpt_t_min   0.835
_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. Others
 Fixed Sof: O1S(0.5) C1SA(0.5) H1SA(0.5) H1SB(0.5) C2SA(0.5) H2SA(0.5)
 H2SB(0.5) H2SC(0.5) C1SB(0.5) H1SC(0.5) H1SD(0.5) C2SB(0.5) H2SD(0.5)
 H2SE(0.5) H2SF(0.5)
3.a Riding coordinates:
 C1SA(H1SA,H1SB), C1SB(H1SC,H1SD)
3.b Me refined with riding coordinates:
 C2SA(H2SA,H2SB,H2SC), C2SB(H2SD,H2SE,H2SF)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.71380(2) 0.33475(2) 0.14619(2) 0.01295(7) Uani 1 1 d . . . .
P1 P 0.41471(4) 0.22197(4) 0.26910(4) 0.01650(10) Uani 1 1 d . . . .
Cl1 Cl 0.66333(4) 0.14599(4) 0.33000(4) 0.02231(11) Uani 1 1 d . . . .
F1 F 0.41201(9) 0.42974(9) 0.06545(9) 0.0185(2) Uani 1 1 d . . . .
F2 F 1.01523(9) 0.24021(10) 0.22935(9) 0.0214(2) Uani 1 1 d . . . .
O1 O 0.48934(10) 0.36982(11) 0.17899(10) 0.0161(3) Uani 1 1 d . . . .
O2 O 0.82868(11) 0.20216(11) 0.21900(11) 0.0181(3) Uani 1 1 d . . . .
O3 O 0.53525(10) 0.30584(11) -0.00782(10) 0.0160(3) Uani 1 1 d . . . .
O4 O 0.92068(11) 0.24971(11) 0.08849(11) 0.0186(3) Uani 1 1 d . . . .
O5 O 0.59271(10) 0.49437(11) 0.12419(11) 0.0165(3) Uani 1 1 d . . . .
O6 O 0.91789(11) 0.38659(11) 0.27678(11) 0.0178(3) Uani 1 1 d . . . .
O7 O 0.41600(12) 0.14498(12) 0.31676(12) 0.0243(3) Uani 1 1 d . . . .
C1 C 0.55353(15) 0.26055(15) 0.24435(14) 0.0156(4) Uani 1 1 d . . . .
C2 C 0.64993(16) 0.21380(15) 0.25402(15) 0.0157(4) Uani 1 1 d . . . .
C3 C 0.68838(15) 0.23134(15) -0.08020(15) 0.0149(4) Uani 1 1 d . . . .
C4 C 0.79731(15) 0.21348(15) -0.05267(15) 0.0153(4) Uani 1 1 d . . . .
C5 C 0.74954(15) 0.56296(15) 0.23502(15) 0.0151(4) Uani 1 1 d . . . .
C6 C 0.84228(15) 0.53137(15) 0.27795(15) 0.0156(4) Uani 1 1 d . . . .
C7 C 0.64688(15) 0.21420(16) -0.18891(15) 0.0159(4) Uani 1 1 d . . . .
C8 C 0.62607(17) 0.11118(18) -0.27608(17) 0.0244(4) Uani 1 1 d . . . .
H8 H 0.6351 0.0479 -0.2669 0.029 Uiso 1 1 calc R . . .
C9 C 0.59181(19) 0.1018(2) -0.37700(18) 0.0335(6) Uani 1 1 d . . . .
H9 H 0.5782 0.0316 -0.4369 0.040 Uiso 1 1 calc R . . .
C10 C 0.57739(19) 0.1924(2) -0.39109(18) 0.0349(6) Uani 1 1 d . . . .
H10 H 0.5546 0.1849 -0.4605 0.042 Uiso 1 1 calc R . . .
C11 C 0.59602(19) 0.2944(2) -0.30418(19) 0.0309(5) Uani 1 1 d . . . .
H11 H 0.5854 0.3572 -0.3137 0.037 Uiso 1 1 calc R . . .
C12 C 0.63014(17) 0.30581(18) -0.20288(17) 0.0235(4) Uani 1 1 d . . . .
H12 H 0.6421 0.3762 -0.1431 0.028 Uiso 1 1 calc R . . .
C13 C 0.86990(16) 0.14438(16) -0.13145(15) 0.0171(4) Uani 1 1 d . . . .
C14 C 0.83579(18) 0.03517(17) -0.19731(18) 0.0255(4) Uani 1 1 d . . . .
H14 H 0.7657 0.0039 -0.1916 0.031 Uiso 1 1 calc R . . .
C15 C 0.9044(2) -0.02865(19) -0.27185(19) 0.0325(5) Uani 1 1 d . . . .
H15 H 0.8813 -0.1037 -0.3166 0.039 Uiso 1 1 calc R . . .
C16 C 1.00533(19) 0.0167(2) -0.28081(19) 0.0316(5) Uani 1 1 d . . . .
H16 H 1.0513 -0.0266 -0.3329 0.038 Uiso 1 1 calc R . . .
C17 C 1.04003(18) 0.1249(2) -0.21445(19) 0.0306(5) Uani 1 1 d . . . .
H17 H 1.1104 0.1556 -0.2201 0.037 Uiso 1 1 calc R . . .
C18 C 0.97303(17) 0.18916(18) -0.13949(17) 0.0242(4) Uani 1 1 d . . . .
H18 H 0.9975 0.2637 -0.0936 0.029 Uiso 1 1 calc R . . .
C19 C 0.72586(15) 0.67657(15) 0.27401(15) 0.0162(4) Uani 1 1 d . . . .
C20 C 0.74857(17) 0.74890(17) 0.38344(16) 0.0214(4) Uani 1 1 d . . . .
H20 H 0.7789 0.7243 0.4314 0.026 Uiso 1 1 calc R . . .
C21 C 0.72717(19) 0.85655(17) 0.42268(18) 0.0261(5) Uani 1 1 d . . . .
H21 H 0.7425 0.9053 0.4972 0.031 Uiso 1 1 calc R . . .
C22 C 0.68362(18) 0.89230(17) 0.35315(19) 0.0268(5) Uani 1 1 d . . . .
H22 H 0.6696 0.9661 0.3797 0.032 Uiso 1 1 calc R . . .
C23 C 0.66006(17) 0.82120(17) 0.24444(17) 0.0223(4) Uani 1 1 d . . . .
H23 H 0.6295 0.8465 0.1971 0.027 Uiso 1 1 calc R . . .
C24 C 0.68071(15) 0.71374(16) 0.20439(16) 0.0185(4) Uani 1 1 d . . . .
H24 H 0.6643 0.6654 0.1299 0.022 Uiso 1 1 calc R . . .
C25 C 0.93763(16) 0.60846(16) 0.34331(16) 0.0181(4) Uani 1 1 d . . . .
C26 C 0.97341(17) 0.61665(18) 0.44341(16) 0.0228(4) Uani 1 1 d . . . .
H26 H 0.9392 0.5692 0.4696 0.027 Uiso 1 1 calc R . . .
C27 C 1.05938(18) 0.69454(19) 0.50448(17) 0.0274(5) Uani 1 1 d . . . .
H27 H 1.0825 0.7019 0.5738 0.033 Uiso 1 1 calc R . . .
C28 C 1.11159(19) 0.76127(19) 0.46578(19) 0.0310(5) Uani 1 1 d . . . .
H28 H 1.1712 0.8134 0.5079 0.037 Uiso 1 1 calc R . . .
C29 C 1.0778(2) 0.7529(2) 0.3660(2) 0.0368(6) Uani 1 1 d . . . .
H29 H 1.1144 0.7984 0.3389 0.044 Uiso 1 1 calc R . . .
C30 C 0.98976(19) 0.6773(2) 0.30586(19) 0.0298(5) Uani 1 1 d . . . .
H30 H 0.9649 0.6726 0.2381 0.036 Uiso 1 1 calc R . . .
C31 C 0.34438(16) 0.16530(16) 0.13776(16) 0.0188(4) Uani 1 1 d . . . .
C32 C 0.23253(17) 0.16742(18) 0.12474(18) 0.0258(4) Uani 1 1 d . . . .
H32 H 0.1935 0.2064 0.1858 0.031 Uiso 1 1 calc R . . .
C33 C 0.17773(19) 0.11269(19) 0.0228(2) 0.0312(5) Uani 1 1 d . . . .
H33 H 0.1012 0.1140 0.0140 0.037 Uiso 1 1 calc R . . .
C34 C 0.2342(2) 0.05644(18) -0.06583(19) 0.0309(5) Uani 1 1 d . . . .
H34 H 0.1963 0.0190 -0.1356 0.037 Uiso 1 1 calc R . . .
C35 C 0.34552(19) 0.05398(17) -0.05404(17) 0.0274(5) Uani 1 1 d . . . .
H35 H 0.3841 0.0153 -0.1155 0.033 Uiso 1 1 calc R . . .
C36 C 0.40075(17) 0.10798(16) 0.04745(16) 0.0215(4) Uani 1 1 d . . . .
H36 H 0.4772 0.1060 0.0557 0.026 Uiso 1 1 calc R . . .
C37 C 0.36440(16) 0.34678(16) 0.35756(16) 0.0195(4) Uani 1 1 d . . . .
C38 C 0.38499(17) 0.37840(18) 0.46770(17) 0.0244(4) Uani 1 1 d . . . .
H38 H 0.4239 0.3353 0.4912 0.029 Uiso 1 1 calc R . . .
C39 C 0.34818(19) 0.47324(19) 0.54271(18) 0.0306(5) Uani 1 1 d . . . .
H39 H 0.3636 0.4960 0.6178 0.037 Uiso 1 1 calc R . . .
C40 C 0.2894(2) 0.53455(18) 0.50878(19) 0.0317(5) Uani 1 1 d . . . .
H40 H 0.2626 0.5982 0.5606 0.038 Uiso 1 1 calc R . . .
C41 C 0.26930(19) 0.50387(18) 0.40016(19) 0.0301(5) Uani 1 1 d . . . .
H41 H 0.2290 0.5466 0.3773 0.036 Uiso 1 1 calc R . . .
C42 C 0.30783(17) 0.41071(17) 0.32395(18) 0.0242(4) Uani 1 1 d . . . .
H42 H 0.2956 0.3907 0.2490 0.029 Uiso 1 1 calc R . . .
B1 B 0.50728(18) 0.40033(18) 0.08872(17) 0.0164(4) Uani 1 1 d . . . .
B2 B 0.92148(18) 0.26980(19) 0.20256(18) 0.0186(4) Uani 1 1 d . . . .
N1 N 0.57624(12) 0.32763(12) 0.20150(12) 0.0143(3) Uani 1 1 d . . . .
N2 N 0.73108(13) 0.23426(13) 0.20464(12) 0.0155(3) Uani 1 1 d . . . .
N3 N 0.63597(12) 0.27844(13) 0.00668(12) 0.0143(3) Uani 1 1 d . . . .
N4 N 0.82314(13) 0.26629(13) 0.05167(13) 0.0156(3) Uani 1 1 d . . . .
N5 N 0.68806(12) 0.47639(13) 0.16333(12) 0.0145(3) Uani 1 1 d . . . .
N6 N 0.83145(13) 0.42699(13) 0.24846(12) 0.0153(3) Uani 1 1 d . . . .
O1S O 0.0078(4) 0.5018(4) -0.0311(3) 0.0494(10) Uiso 0.5 1 d . P . .
C1SA C 0.1086(5) 0.4901(5) 0.0278(5) 0.0417(12) Uiso 0.5 1 d . P A 1
H1SA H 0.1463 0.5627 0.0586 0.050 Uiso 0.5 1 d R P A 1
H1SB H 0.1497 0.4486 -0.0317 0.050 Uiso 0.5 1 d R P A 1
C2SA C 0.1417(4) 0.4524(4) 0.1096(4) 0.0398(12) Uiso 0.5 1 d . P A 1
H2SA H 0.2203 0.4462 0.1091 0.060 Uiso 0.5 1 calc R P A 1
H2SB H 0.1253 0.5052 0.1817 0.060 Uiso 0.5 1 calc R P A 1
H2SC H 0.1011 0.3812 0.0916 0.060 Uiso 0.5 1 calc R P A 1
C1SB C 0.0509(6) 0.4844(5) 0.0523(5) 0.0454(13) Uiso 0.5 1 d . P A 2
H1SC H 0.0053 0.4274 0.0587 0.054 Uiso 0.5 1 d R P A 2
H1SD H 0.0522 0.5495 0.1191 0.054 Uiso 0.5 1 d R P A 2
C2SB C 0.1631(6) 0.4541(6) 0.0354(6) 0.0581(17) Uiso 0.5 1 d . P A 2
H2SD H 0.1937 0.4505 0.0997 0.087 Uiso 0.5 1 calc R P A 2
H2SE H 0.1614 0.3829 -0.0274 0.087 Uiso 0.5 1 calc R P A 2
H2SF H 0.2085 0.5090 0.0228 0.087 Uiso 0.5 1 calc R P A 2
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
N1 Fe1 N2 78.56(7) . .
N1 Fe1 N3 86.86(7) . .
N1 Fe1 N4 150.79(7) . .
N1 Fe1 N5 86.84(7) . .
N1 Fe1 N6 116.52(7) . .
N2 Fe1 N3 117.10(7) . .
N2 Fe1 N4 86.24(7) . .
N2 Fe1 N5 150.99(7) . .
N2 Fe1 N6 86.49(7) . .
N4 Fe1 N3 78.02(7) . .
N4 Fe1 N5 116.61(7) . .
N4 Fe1 N6 86.90(7) . .
N5 Fe1 N3 86.57(7) . .
N6 Fe1 N3 150.58(7) . .
N6 Fe1 N5 77.75(7) . .
O7 P1 C1 110.41(9) . .
O7 P1 C31 114.06(9) . .
O7 P1 C37 112.31(9) . .
C31 P1 C1 102.68(9) . .
C31 P1 C37 110.70(9) . .
C37 P1 C1 105.95(9) . .
N1 O1 B1 112.21(14) . .
N2 O2 B2 111.27(14) . .
N3 O3 B1 111.96(14) . .
N4 O4 B2 112.19(14) . .
N5 O5 B1 112.55(14) . .
N6 O6 B2 111.94(14) . .
C2 C1 P1 126.59(15) . .
N1 C1 P1 123.35(14) . .
N1 C1 C2 109.58(16) . .
C1 C2 Cl1 124.18(15) . .
N2 C2 Cl1 121.95(15) . .
N2 C2 C1 113.71(17) . .
C4 C3 C7 125.14(16) . .
N3 C3 C4 110.96(16) . .
N3 C3 C7 123.33(17) . .
C3 C4 C13 124.89(16) . .
N4 C4 C3 111.18(16) . .
N4 C4 C13 123.93(17) . .
C6 C5 C19 123.66(17) . .
N5 C5 C6 110.53(16) . .
N5 C5 C19 125.67(17) . .
C5 C6 C25 123.72(17) . .
N6 C6 C5 111.40(16) . .
N6 C6 C25 124.84(17) . .
C8 C7 C3 122.49(18) . .
C8 C7 C12 119.71(19) . .
C12 C7 C3 117.79(17) . .
C7 C8 H8 120.4 . .
C7 C8 C9 119.2(2) . .
C9 C8 H8 120.4 . .
C8 C9 H9 119.5 . .
C10 C9 C8 120.9(2) . .
C10 C9 H9 119.5 . .
C9 C10 H10 120.1 . .
C9 C10 C11 119.8(2) . .
C11 C10 H10 120.1 . .
C10 C11 H11 119.9 . .
C10 C11 C12 120.3(2) . .
C12 C11 H11 119.9 . .
C7 C12 H12 120.0 . .
C11 C12 C7 120.0(2) . .
C11 C12 H12 120.0 . .
C14 C13 C4 120.42(18) . .
C14 C13 C18 119.67(19) . .
C18 C13 C4 119.91(18) . .
C13 C14 H14 120.1 . .
C13 C14 C15 119.9(2) . .
C15 C14 H14 120.1 . .
C14 C15 H15 119.9 . .
C16 C15 C14 120.1(2) . .
C16 C15 H15 119.9 . .
C15 C16 H16 119.9 . .
C15 C16 C17 120.1(2) . .
C17 C16 H16 119.9 . .
C16 C17 H17 119.8 . .
C16 C17 C18 120.4(2) . .
C18 C17 H17 119.8 . .
C13 C18 H18 120.1 . .
C17 C18 C13 119.8(2) . .
C17 C18 H18 120.1 . .
C20 C19 C5 119.15(17) . .
C20 C19 C24 119.13(18) . .
C24 C19 C5 121.72(17) . .
C19 C20 H20 119.7 . .
C21 C20 C19 120.52(19) . .
C21 C20 H20 119.7 . .
C20 C21 H21 120.1 . .
C22 C21 C20 119.8(2) . .
C22 C21 H21 120.1 . .
C21 C22 H22 119.8 . .
C21 C22 C23 120.3(2) . .
C23 C22 H22 119.8 . .
C22 C23 H23 119.8 . .
C24 C23 C22 120.49(19) . .
C24 C23 H23 119.8 . .
C19 C24 H24 120.1 . .
C23 C24 C19 119.77(19) . .
C23 C24 H24 120.1 . .
C26 C25 C6 121.62(18) . .
C30 C25 C6 118.96(18) . .
C30 C25 C26 119.37(19) . .
C25 C26 H26 120.3 . .
C27 C26 C25 119.5(2) . .
C27 C26 H26 120.3 . .
C26 C27 H27 119.7 . .
C28 C27 C26 120.7(2) . .
C28 C27 H27 119.7 . .
C27 C28 H28 119.8 . .
C27 C28 C29 120.4(2) . .
C29 C28 H28 119.8 . .
C28 C29 H29 120.4 . .
C28 C29 C30 119.2(2) . .
C30 C29 H29 120.4 . .
C25 C30 C29 120.9(2) . .
C25 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C32 C31 P1 121.19(16) . .
C32 C31 C36 119.40(19) . .
C36 C31 P1 119.06(15) . .
C31 C32 H32 120.0 . .
C33 C32 C31 120.1(2) . .
C33 C32 H32 120.0 . .
C32 C33 H33 120.0 . .
C34 C33 C32 120.0(2) . .
C34 C33 H33 120.0 . .
C33 C34 H34 119.8 . .
C33 C34 C35 120.4(2) . .
C35 C34 H34 119.8 . .
C34 C35 H35 120.1 . .
C34 C35 C36 119.9(2) . .
C36 C35 H35 120.1 . .
C31 C36 H36 119.9 . .
C35 C36 C31 120.1(2) . .
C35 C36 H36 119.9 . .
C38 C37 P1 115.17(16) . .
C42 C37 P1 125.03(16) . .
C42 C37 C38 119.80(19) . .
C37 C38 H38 120.2 . .
C39 C38 C37 119.5(2) . .
C39 C38 H38 120.2 . .
C38 C39 H39 119.8 . .
C40 C39 C38 120.3(2) . .
C40 C39 H39 119.8 . .
C39 C40 H40 119.9 . .
C41 C40 C39 120.3(2) . .
C41 C40 H40 119.9 . .
C40 C41 H41 119.9 . .
C40 C41 C42 120.2(2) . .
C42 C41 H41 119.9 . .
C37 C42 H42 120.1 . .
C41 C42 C37 119.8(2) . .
C41 C42 H42 120.1 . .
F1 B1 O1 107.02(16) . .
F1 B1 O3 108.90(16) . .
F1 B1 O5 108.82(16) . .
O3 B1 O1 110.15(16) . .
O3 B1 O5 111.83(16) . .
O5 B1 O1 109.97(15) . .
F2 B2 O2 107.30(17) . .
F2 B2 O4 108.67(16) . .
F2 B2 O6 107.78(16) . .
O4 B2 O2 111.14(16) . .
O4 B2 O6 111.93(16) . .
O6 B2 O2 109.85(16) . .
O1 N1 Fe1 123.07(12) . .
C1 N1 Fe1 120.02(13) . .
C1 N1 O1 115.32(15) . .
O2 N2 Fe1 123.77(12) . .
C2 N2 Fe1 117.34(13) . .
C2 N2 O2 117.25(15) . .
O3 N3 Fe1 122.53(11) . .
C3 N3 Fe1 119.29(13) . .
C3 N3 O3 116.56(15) . .
O4 N4 Fe1 122.53(11) . .
C4 N4 Fe1 119.37(13) . .
C4 N4 O4 116.64(15) . .
O5 N5 Fe1 122.07(11) . .
C5 N5 Fe1 119.61(13) . .
C5 N5 O5 116.34(15) . .
O6 N6 Fe1 122.48(12) . .
C6 N6 Fe1 119.75(13) . .
C6 N6 O6 116.53(15) . .
O1S O1S C1SA 76.9(6) 2_565 2_565
O1S O1S C1SA 67.7(6) 2_565 .
O1S O1S C1SB 36.3(5) 2_565 .
C1SA O1S C1SA 144.6(3) 2_565 .
C1SB O1S O1S 104.0(9) 2_565 2_565
C1SB O1S C1SB 140.3(5) 2_565 .
O1S C1SA O1S 35.4(3) 2_565 .
O1S C1SA H1SA 108.0 2_565 .
O1S C1SA H1SA 101.7 . .
O1S C1SA H1SB 129.8 2_565 .
O1S C1SA H1SB 101.3 . .
O1S C1SA C2SA 107.8(5) 2_565 .
H1SA C1SA H1SB 104.7 . .
C2SA C1SA O1S 141.7(5) . .
C2SA C1SA H1SA 101.5 . .
C2SA C1SA H1SB 101.8 . .
C1SA C2SA H2SA 109.5 . .
C1SA C2SA H2SB 109.5 . .
C1SA C2SA H2SC 109.5 . .
H2SA C2SA H2SB 109.5 . .
H2SA C2SA H2SC 109.5 . .
H2SB C2SA H2SC 109.5 . .
O1S C1SB O1S 39.6(5) 2_565 .
O1S C1SB H1SC 109.6 . .
O1S C1SB H1SC 84.6 2_565 .
O1S C1SB H1SD 89.6 2_565 .
O1S C1SB H1SD 109.4 . .
O1S C1SB C2SB 151.4(8) 2_565 .
O1S C1SB C2SB 112.0(6) . .
H1SC C1SB H1SD 107.9 . .
C2SB C1SB H1SC 109.1 . .
C2SB C1SB H1SD 108.8 . .
C1SB C2SB H2SD 109.5 . .
C1SB C2SB H2SE 109.5 . .
C1SB C2SB H2SF 109.5 . .
H2SD C2SB H2SE 109.5 . .
H2SD C2SB H2SF 109.5 . .
H2SE C2SB H2SF 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.8916(16) .
Fe1 N2 1.9105(16) .
Fe1 N3 1.9168(16) .
Fe1 N4 1.9132(16) .
Fe1 N5 1.9163(16) .
Fe1 N6 1.9144(16) .
P1 O7 1.4767(15) .
P1 C1 1.831(2) .
P1 C31 1.786(2) .
P1 C37 1.794(2) .
Cl1 C2 1.7002(19) .
F1 B1 1.352(2) .
F2 B2 1.354(2) .
O1 B1 1.499(2) .
O1 N1 1.3552(19) .
O2 B2 1.494(3) .
O2 N2 1.358(2) .
O3 B1 1.472(2) .
O3 N3 1.3645(19) .
O4 B2 1.476(3) .
O4 N4 1.3689(19) .
O5 B1 1.477(3) .
O5 N5 1.3674(19) .
O6 B2 1.483(3) .
O6 N6 1.3695(19) .
C1 C2 1.432(3) .
C1 N1 1.315(2) .
C2 N2 1.305(2) .
C3 C4 1.456(3) .
C3 C7 1.482(3) .
C3 N3 1.310(2) .
C4 C13 1.480(3) .
C4 N4 1.309(2) .
C5 C6 1.459(3) .
C5 C19 1.474(3) .
C5 N5 1.312(2) .
C6 C25 1.477(3) .
C6 N6 1.301(2) .
C7 C8 1.390(3) .
C7 C12 1.391(3) .
C8 H8 0.9500 .
C8 C9 1.393(3) .
C9 H9 0.9500 .
C9 C10 1.371(4) .
C10 H10 0.9500 .
C10 C11 1.379(4) .
C11 H11 0.9500 .
C11 C12 1.387(3) .
C12 H12 0.9500 .
C13 C14 1.384(3) .
C13 C18 1.390(3) .
C14 H14 0.9500 .
C14 C15 1.391(3) .
C15 H15 0.9500 .
C15 C16 1.374(4) .
C16 H16 0.9500 .
C16 C17 1.376(3) .
C17 H17 0.9500 .
C17 C18 1.383(3) .
C18 H18 0.9500 .
C19 C20 1.397(3) .
C19 C24 1.399(3) .
C20 H20 0.9500 .
C20 C21 1.390(3) .
C21 H21 0.9500 .
C21 C22 1.376(3) .
C22 H22 0.9500 .
C22 C23 1.387(3) .
C23 H23 0.9500 .
C23 C24 1.384(3) .
C24 H24 0.9500 .
C25 C26 1.393(3) .
C25 C30 1.386(3) .
C26 H26 0.9500 .
C26 C27 1.386(3) .
C27 H27 0.9500 .
C27 C28 1.375(3) .
C28 H28 0.9500 .
C28 C29 1.381(3) .
C29 H29 0.9500 .
C29 C30 1.387(3) .
C30 H30 0.9500 .
C31 C32 1.389(3) .
C31 C36 1.395(3) .
C32 H32 0.9500 .
C32 C33 1.387(3) .
C33 H33 0.9500 .
C33 C34 1.376(3) .
C34 H34 0.9500 .
C34 C35 1.382(3) .
C35 H35 0.9500 .
C35 C36 1.383(3) .
C36 H36 0.9500 .
C37 C38 1.395(3) .
C37 C42 1.391(3) .
C38 H38 0.9500 .
C38 C39 1.388(3) .
C39 H39 0.9500 .
C39 C40 1.379(4) .
C40 H40 0.9500 .
C40 C41 1.376(3) .
C41 H41 0.9500 .
C41 C42 1.389(3) .
C42 H42 0.9500 .
O1S O1S 0.907(7) 2_565
O1S C1SA 1.526(8) .
O1S C1SA 1.450(8) 2_565
O1S C1SB 1.379(8) .
O1S C1SB 0.842(6) 2_565
C1SA O1S 1.450(8) 2_565
C1SA H1SA 0.9600 .
C1SA H1SB 0.9599 .
C1SA C2SA 1.499(8) .
C2SA H2SA 0.9800 .
C2SA H2SB 0.9800 .
C2SA H2SC 0.9800 .
C1SB O1S 0.842(6) 2_565
C1SB H1SC 0.9601 .
C1SB H1SD 0.9600 .
C1SB C2SB 1.475(9) .
C2SB H2SD 0.9800 .
C2SB H2SE 0.9800 .
C2SB H2SF 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
P1 C1 C2 Cl1 -22.1(2) . .
P1 C1 C2 N2 162.39(14) . .
P1 C1 N1 Fe1 -164.28(9) . .
P1 C1 N1 O1 1.8(2) . .
P1 C31 C32 C33 -173.03(18) . .
P1 C31 C36 C35 173.44(17) . .
P1 C37 C38 C39 -179.26(16) . .
P1 C37 C42 C41 177.63(17) . .
Cl1 C2 N2 Fe1 -168.02(10) . .
Cl1 C2 N2 O2 -2.1(2) . .
O7 P1 C1 C2 8.26(19) . .
O7 P1 C1 N1 179.46(15) . .
O7 P1 C31 C32 87.86(19) . .
O7 P1 C31 C36 -85.35(18) . .
O7 P1 C37 C38 30.49(18) . .
O7 P1 C37 C42 -149.10(17) . .
C1 P1 C31 C32 -152.67(17) . .
C1 P1 C31 C36 34.13(18) . .
C1 P1 C37 C38 -90.13(16) . .
C1 P1 C37 C42 90.28(19) . .
C1 C2 N2 Fe1 7.6(2) . .
C1 C2 N2 O2 173.57(15) . .
C2 C1 N1 Fe1 8.2(2) . .
C2 C1 N1 O1 174.29(14) . .
C3 C4 C13 C14 -58.1(3) . .
C3 C4 C13 C18 121.9(2) . .
C3 C4 N4 Fe1 8.9(2) . .
C3 C4 N4 O4 175.50(15) . .
C3 C7 C8 C9 -177.15(19) . .
C3 C7 C12 C11 177.15(19) . .
C4 C3 C7 C8 69.0(3) . .
C4 C3 C7 C12 -110.1(2) . .
C4 C3 N3 Fe1 10.1(2) . .
C4 C3 N3 O3 175.99(15) . .
C4 C13 C14 C15 179.3(2) . .
C4 C13 C18 C17 -178.91(19) . .
C5 C6 C25 C26 127.4(2) . .
C5 C6 C25 C30 -49.9(3) . .
C5 C6 N6 Fe1 7.3(2) . .
C5 C6 N6 O6 174.89(14) . .
C5 C19 C20 C21 179.99(19) . .
C5 C19 C24 C23 -179.84(18) . .
C6 C5 C19 C20 -34.9(3) . .
C6 C5 C19 C24 145.46(19) . .
C6 C5 N5 Fe1 9.8(2) . .
C6 C5 N5 O5 174.10(14) . .
C6 C25 C26 C27 -176.34(19) . .
C6 C25 C30 C29 178.3(2) . .
C7 C3 C4 C13 -20.5(3) . .
C7 C3 C4 N4 159.86(18) . .
C7 C3 N3 Fe1 -161.65(14) . .
C7 C3 N3 O3 4.2(3) . .
C7 C8 C9 C10 -0.6(3) . .
C8 C7 C12 C11 -2.0(3) . .
C8 C9 C10 C11 -0.6(4) . .
C9 C10 C11 C12 0.5(3) . .
C10 C11 C12 C7 0.7(3) . .
C12 C7 C8 C9 1.9(3) . .
C13 C4 N4 Fe1 -170.74(14) . .
C13 C4 N4 O4 -4.2(3) . .
C13 C14 C15 C16 -0.6(4) . .
C14 C13 C18 C17 1.1(3) . .
C14 C15 C16 C17 1.5(4) . .
C15 C16 C17 C18 -1.1(4) . .
C16 C17 C18 C13 -0.3(3) . .
C18 C13 C14 C15 -0.7(3) . .
C19 C5 C6 C25 -16.6(3) . .
C19 C5 C6 N6 165.43(17) . .
C19 C5 N5 Fe1 -166.03(14) . .
C19 C5 N5 O5 -1.7(3) . .
C19 C20 C21 C22 -0.2(3) . .
C20 C19 C24 C23 0.5(3) . .
C20 C21 C22 C23 0.6(3) . .
C21 C22 C23 C24 -0.5(3) . .
C22 C23 C24 C19 -0.1(3) . .
C24 C19 C20 C21 -0.3(3) . .
C25 C6 N6 Fe1 -170.68(14) . .
C25 C6 N6 O6 -3.1(3) . .
C25 C26 C27 C28 -2.0(3) . .
C26 C25 C30 C29 0.9(4) . .
C26 C27 C28 C29 1.1(4) . .
C27 C28 C29 C30 0.8(4) . .
C28 C29 C30 C25 -1.8(4) . .
C30 C25 C26 C27 1.0(3) . .
C31 P1 C1 C2 -113.72(17) . .
C31 P1 C1 N1 57.48(17) . .
C31 P1 C37 C38 159.26(15) . .
C31 P1 C37 C42 -20.3(2) . .
C31 C32 C33 C34 -0.2(3) . .
C32 C31 C36 C35 0.1(3) . .
C32 C33 C34 C35 0.0(4) . .
C33 C34 C35 C36 0.3(3) . .
C34 C35 C36 C31 -0.3(3) . .
C36 C31 C32 C33 0.2(3) . .
C37 P1 C1 C2 130.11(17) . .
C37 P1 C1 N1 -58.70(18) . .
C37 P1 C31 C32 -40.0(2) . .
C37 P1 C31 C36 146.84(16) . .
C37 C38 C39 C40 1.5(3) . .
C38 C37 C42 C41 -1.9(3) . .
C38 C39 C40 C41 -1.9(3) . .
C39 C40 C41 C42 0.2(3) . .
C40 C41 C42 C37 1.7(3) . .
C42 C37 C38 C39 0.4(3) . .
B1 O1 N1 Fe1 12.12(19) . .
B1 O1 N1 C1 -153.47(16) . .
B1 O3 N3 Fe1 13.56(19) . .
B1 O3 N3 C3 -151.80(16) . .
B1 O5 N5 Fe1 11.37(19) . .
B1 O5 N5 C5 -152.53(16) . .
B2 O2 N2 Fe1 10.3(2) . .
B2 O2 N2 C2 -154.68(17) . .
B2 O4 N4 Fe1 11.4(2) . .
B2 O4 N4 C4 -154.68(17) . .
B2 O6 N6 Fe1 12.9(2) . .
B2 O6 N6 C6 -154.31(17) . .
N1 O1 B1 F1 173.38(14) . .
N1 O1 B1 O3 55.13(19) . .
N1 O1 B1 O5 -68.57(19) . .
N1 C1 C2 Cl1 165.70(14) . .
N1 C1 C2 N2 -9.8(2) . .
N2 Fe1 N1 O1 -168.58(14) . .
N2 Fe1 N1 C1 -3.64(14) . .
N2 O2 B2 F2 173.71(14) . .
N2 O2 B2 O4 -67.61(19) . .
N2 O2 B2 O6 56.81(19) . .
N3 Fe1 N1 O1 -50.12(13) . .
N3 Fe1 N1 C1 114.82(15) . .
N3 O3 B1 F1 174.01(14) . .
N3 O3 B1 O1 -68.91(19) . .
N3 O3 B1 O5 53.7(2) . .
N3 C3 C4 C13 167.93(17) . .
N3 C3 C4 N4 -11.7(2) . .
N3 C3 C7 C8 -120.4(2) . .
N3 C3 C7 C12 60.5(3) . .
N4 Fe1 N1 O1 -108.51(17) . .
N4 Fe1 N1 C1 56.4(2) . .
N4 O4 B2 F2 173.27(15) . .
N4 O4 B2 O2 55.4(2) . .
N4 O4 B2 O6 -67.8(2) . .
N4 C4 C13 C14 121.5(2) . .
N4 C4 C13 C18 -58.5(3) . .
N5 Fe1 N1 O1 36.62(13) . .
N5 Fe1 N1 C1 -158.44(15) . .
N5 O5 B1 F1 171.65(14) . .
N5 O5 B1 O1 54.71(19) . .
N5 O5 B1 O3 -68.00(19) . .
N5 C5 C6 C25 167.53(17) . .
N5 C5 C6 N6 -10.5(2) . .
N5 C5 C19 C20 140.4(2) . .
N5 C5 C19 C24 -39.3(3) . .
N6 Fe1 N1 O1 111.25(13) . .
N6 Fe1 N1 C1 -83.81(15) . .
N6 O6 B2 F2 173.48(15) . .
N6 O6 B2 O2 -69.91(19) . .
N6 O6 B2 O4 54.0(2) . .
N6 C6 C25 C26 -54.9(3) . .
N6 C6 C25 C30 127.8(2) . .
O1S O1S C1SA C2SA 21.5(10) 2_565 .
O1S O1S C1SB C2SB 175.3(11) 2_565 .
C1SA O1S C1SA O1S 0.002(1) 2_565 2_565
C1SA O1S C1SA C2SA 21.5(10) 2_565 .
C1SA O1S C1SB O1S 168.4(13) . 2_565
C1SA O1S C1SB O1S -7.0(8) 2_565 2_565
C1SA O1S C1SB C2SB 168.3(5) 2_565 .
C1SA O1S C1SB C2SB -16.3(6) . .
C1SB O1S C1SA O1S 38(4) 2_565 2_565
C1SB O1S C1SA O1S -7.4(8) . 2_565
C1SB O1S C1SA C2SA 14.1(7) . .
C1SB O1S C1SA C2SA 60(4) 2_565 .
C1SB O1S C1SB O1S -0.004(2) 2_565 2_565
C1SB O1S C1SB C2SB 175.3(11) 2_565 .
