# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_amji117_refinalise2
_database_code_depnum_ccdc_archive 'CCDC 1010524'
_audit_update_record             
;
2014-06-26 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;
_audit_creation_date             2014-06-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_formula_moiety         'C12 H18 B N O2, H2 O'
_chemical_formula_sum            'C12 H20 B N O3'
_chemical_formula_weight         237.12
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.7171(19)
_cell_length_b                   11.890(2)
_cell_length_c                   11.565(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.84(3)
_cell_angle_gamma                90
_cell_volume                     1222.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2885
_exptl_crystal_description       block
_exptl_crystal_F_000             512.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.1159
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4143
_diffrn_reflns_theta_full        25.3444
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         4.12
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9888
_diffrn_measured_fraction_theta_max 0.9888
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              -6
_reflns_number_gt                1288
_reflns_number_total             2206
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         0.4644
_refine_diff_density_min         -0.4517
_refine_diff_density_rms         0.1232
_refine_ls_d_res_high            0.8302
_refine_ls_d_res_low             4.9415
_refine_ls_goodness_of_fit_ref   1.0344
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    33
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.0344
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1539
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O2(H2a,H2b)
2.b Ternary CH refined with riding coordinates:
 N4(H4)
2.c Secondary CH2 refined with riding coordinates:
 c5(H5a,H5b), c7(H7a,H7b), c8(H8a,H8b), c9(H9a,H9b), c10(H10a,H10b), c12(H12a,
 H12b)
2.d Aromatic/amide H refined with riding coordinates:
 c14(H14), c6(H6), c13(H13), c16(H16), c11(H11)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
O1 O 0.17523(19) 0.62861(19) 0.16877(17) 0.0220(6) Uani 1.000000 .
O2 O 0.4910(2) 0.8048(2) 0.41899(19) 0.0318(6) Uani 1.000000 .
O3 O 0.2669(2) 0.63929(18) 0.39440(18) 0.0232(6) Uani 1.000000 .
N4 N 0.1733(2) 0.4564(2) 0.2927(2) 0.0219(7) Uani 1.000000 .
c5 C 0.2720(3) 0.4751(3) 0.5254(3) 0.0302(9) Uani 1.000000 .
c6 C -0.1913(3) 0.7566(3) 0.2955(3) 0.0331(9) Uani 1.000000 .
c7 C 0.1610(3) 0.4157(3) 0.4099(3) 0.0278(8) Uani 1.000000 .
c8 C 0.3350(3) 0.4699(3) 0.1739(3) 0.0266(8) Uani 1.000000 .
c9 C 0.3153(3) 0.5963(3) 0.1669(3) 0.0252(8) Uani 1.000000 .
c10 C 0.2611(3) 0.6023(3) 0.5103(3) 0.0274(9) Uani 1.000000 .
c11 C -0.1455(3) 0.5721(3) 0.1715(3) 0.0277(9) Uani 1.000000 .
c12 C 0.3201(3) 0.4227(3) 0.2898(3) 0.0267(8) Uani 1.000000 .
c13 C -0.3134(3) 0.7009(3) 0.2084(3) 0.0354(10) Uani 1.000000 .
c14 C -0.0468(3) 0.7208(3) 0.3188(3) 0.0273(8) Uani 1.000000 .
c15 C -0.0192(3) 0.6271(3) 0.2574(3) 0.0223(8) Uani 1.000000 .
c16 C -0.2916(3) 0.6078(3) 0.1467(3) 0.0332(9) Uani 1.000000 .
B17 B 0.1505(4) 0.5939(3) 0.2793(3) 0.0215(9) Uani 1.000000 .
H14 H 0.0345(3) 0.7601(3) 0.3770(3) 0.0328(10) Uiso 1.000000 R
H6 H -0.2058(3) 0.8183(3) 0.3387(3) 0.0397(11) Uiso 1.000000 R
H13 H -0.4104(3) 0.7260(3) 0.1913(3) 0.0425(12) Uiso 1.000000 R
H16 H -0.3738(3) 0.5691(3) 0.0889(3) 0.0398(11) Uiso 1.000000 R
H11 H -0.1322(3) 0.5093(3) 0.1291(3) 0.0333(10) Uiso 1.000000 R
H4 H 0.0982(2) 0.4239(2) 0.2254(2) 0.0262(8) Uiso 1.000000 R
H5a H 0.2529(3) 0.4539(3) 0.5986(3) 0.0363(11) Uiso 1.000000 R
H5b H 0.3732(3) 0.4512(3) 0.5402(3) 0.0363(11) Uiso 1.000000 R
H7a H 0.0596(3) 0.4288(3) 0.4036(3) 0.0334(10) Uiso 1.000000 R
H7b H 0.1798(3) 0.3354(3) 0.4185(3) 0.0334(10) Uiso 1.000000 R
H8a H 0.2597(3) 0.4359(3) 0.0986(3) 0.0320(10) Uiso 1.000000 R
H8b H 0.4334(3) 0.4511(3) 0.1766(3) 0.0320(10) Uiso 1.000000 R
H9a H 0.3207(3) 0.6238(3) 0.0899(3) 0.0303(10) Uiso 1.000000 R
H9b H 0.3966(3) 0.6306(3) 0.2380(3) 0.0303(10) Uiso 1.000000 R
H10a H 0.3432(3) 0.6367(3) 0.5808(3) 0.0329(10) Uiso 1.000000 R
H10b H 0.1675(3) 0.6276(3) 0.5130(3) 0.0329(10) Uiso 1.000000 R
H12a H 0.4021(3) 0.4502(3) 0.3652(3) 0.0321(10) Uiso 1.000000 R
H12b H 0.3267(3) 0.3413(3) 0.2892(3) 0.0321(10) Uiso 1.000000 R
H2a H 0.541(3) 0.823(3) 0.4957(9) 0.0477(10) Uiso 1.000000 G
H2b H 0.421(2) 0.760(2) 0.415(2) 0.0477(10) Uiso 1.000000 G


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
O1 c9 1.423(3) . ?
O1 B17 1.453(4) . ?
O3 c10 1.434(3) . ?
O3 B17 1.458(4) . ?
N4 c7 1.489(4) . ?
N4 c12 1.495(4) . ?
N4 B17 1.649(5) . ?
c5 c7 1.511(4) . ?
c5 c10 1.522(5) . ?
c6 c13 1.376(5) . ?
c6 c14 1.385(4) . ?
c8 c9 1.513(5) . ?
c8 c12 1.513(4) . ?
c11 c15 1.391(4) . ?
c11 c16 1.396(4) . ?
c13 c16 1.379(5) . ?
c14 c15 1.404(4) . ?
c15 B17 1.613(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
_geom_angle_publ_flag
B17 O1 c9 115.9(2) . . ?
B17 O3 c10 115.5(2) . . ?
c12 N4 c7 111.2(2) . . ?
B17 N4 c7 110.5(3) . . ?
B17 N4 c12 110.9(2) . . ?
c10 c5 c7 111.8(3) . . ?
c14 c6 c13 120.1(3) . . ?
c5 c7 N4 111.2(3) . . ?
c12 c8 c9 111.1(3) . . ?
c8 c9 O1 111.6(3) . . ?
c5 c10 O3 112.6(3) . . ?
c16 c11 c15 122.3(3) . . ?
c8 c12 N4 110.8(2) . . ?
c16 c13 c6 119.8(3) . . ?
c15 c14 c6 122.0(3) . . ?
c14 c15 c11 116.2(3) . . ?
B17 c15 c11 123.2(3) . . ?
B17 c15 c14 120.5(3) . . ?
c13 c16 c11 119.6(3) . . ?
O3 B17 O1 110.8(3) . . ?
N4 B17 O1 107.5(3) . . ?
N4 B17 O3 104.8(2) . . ?
c15 B17 O1 108.3(2) . . ?
c15 B17 O3 114.8(3) . . ?
c15 B17 N4 110.4(3) . . ?

####################################################################### 
# 
# 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_exp_474_refinalise
_database_code_depnum_ccdc_archive 'CCDC 1010526'
_audit_update_record             
;
2014-06-26 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;
_audit_creation_date             2014-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.23 svn.r2946 for OlexSys, GUI svn.r4855)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C13 H20 B N O2'
_chemical_formula_sum            'C13 H20 B N O2'
_chemical_formula_weight         233.11
_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'
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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.416(4)
_cell_length_b                   9.961(2)
_cell_length_c                   13.900(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.41(3)
_cell_angle_gamma                90
_cell_volume                     2549.0(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8224
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         4.092
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1498
_reflns_number_total             2322
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.055
_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)+(0.0575P)²+1.9006P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1519
_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.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C1(H1b,H1a), C4(H4b,H4a), C2(H2a,H2b), C3(H3a,H3b), C5(H5a,H5b)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9a), C12(H12a), C8(H8a), C13(H13a)
2.c Idealised Me refined as rotating group:
 C11(H11b,H11c,H11a)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
O1 O 0.29178(10) 0.03313(17) 0.84396(12) 0.0218(5) Uani 1 1 d . . . . .
O O 0.21344(10) -0.05568(16) 0.71868(12) 0.0211(5) Uani 1 1 d . . . . .
N3 N 0.25580(13) 0.1824(2) 0.70345(16) 0.0215(6) Uani 1 1 d . . . . .
C4 C 0.16417(15) 0.1207(2) 0.84150(18) 0.0195(6) Uani 1 1 d . . . . .
B5 B 0.23027(18) 0.0620(3) 0.7792(2) 0.0193(7) Uani 1 1 d . . . . .
C6 C 0.11932(16) 0.2904(3) 0.95416(19) 0.0258(7) Uani 1 1 d . . . . .
H6 H 0.1285 0.3677 0.9900 0.031 Uiso 1 1 calc R . . . .
C7 C 0.16434(16) -0.0405(3) 0.63815(19) 0.0253(7) Uani 1 1 d . . . . .
H7A H 0.1164 -0.0194 0.6613 0.030 Uiso 1 1 calc R . . . .
H7B H 0.1610 -0.1251 0.6038 0.030 Uiso 1 1 calc R . . . .
C C 0.35991(15) 0.0092(3) 0.80149(19) 0.0243(7) Uani 1 1 d . . . . .
HA H 0.3559 -0.0675 0.7587 0.029 Uiso 1 1 calc R . . . .
HB H 0.3958 -0.0118 0.8515 0.029 Uiso 1 1 calc R . . . .
C9 C 0.04064(17) 0.1121(3) 0.9037(2) 0.0292(7) Uani 1 1 d . . . . .
H9 H -0.0039 0.0683 0.9053 0.035 Uiso 1 1 calc R . . . .
C10 C 0.20023(16) 0.2000(3) 0.62352(19) 0.0234(7) Uani 1 1 d . . . . .
H10A H 0.2168 0.2681 0.5793 0.028 Uiso 1 1 calc R . . . .
H10B H 0.1549 0.2304 0.6501 0.028 Uiso 1 1 calc R . . . .
C11 C 0.38499(16) 0.1313(3) 0.7449(2) 0.0267(7) Uani 1 1 d . . . . .
H11A H 0.3897 0.2081 0.7875 0.032 Uiso 1 1 calc R . . . .
H11B H 0.4321 0.1135 0.7180 0.032 Uiso 1 1 calc R . . . .
C12 C 0.17367(16) 0.2373(3) 0.89759(19) 0.0238(7) Uani 1 1 d . . . . .
H12 H 0.2183 0.2809 0.8968 0.029 Uiso 1 1 calc R . . . .
C13 C 0.05147(16) 0.2293(3) 0.95776(19) 0.0252(7) Uani 1 1 d . . . . .
C14 C 0.32996(15) 0.1620(3) 0.66430(19) 0.0253(7) Uani 1 1 d . . . . .
H14A H 0.3447 0.2424 0.6305 0.030 Uiso 1 1 calc R . . . .
H14B H 0.3287 0.0883 0.6187 0.030 Uiso 1 1 calc R . . . .
C15 C 0.18739(17) 0.0686(3) 0.56902(19) 0.0252(7) Uani 1 1 d . . . . .
H15A H 0.1499 0.0814 0.5197 0.030 Uiso 1 1 calc R . . . .
H15B H 0.2316 0.0417 0.5378 0.030 Uiso 1 1 calc R . . . .
C16 C 0.09553(16) 0.0600(3) 0.84758(19) 0.0263(7) Uani 1 1 d . . . . .
H16 H 0.0864 -0.0180 0.8127 0.032 Uiso 1 1 calc R . . . .
C17 C -0.00831(17) 0.2847(3) 1.0197(2) 0.0349(8) Uani 1 1 d . . . . .
H17A H -0.0191 0.2212 1.0693 0.052 Uiso 1 1 calc GR . . . .
H17B H -0.0511 0.3003 0.9804 0.052 Uiso 1 1 calc GR . . . .
H17C H 0.0075 0.3677 1.0485 0.052 Uiso 1 1 calc GR . . . .
H3 H 0.2611(15) 0.261(3) 0.734(2) 0.031(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
O1 B5 1.458(4) . ?
O1 C 1.420(3) . ?
O B5 1.472(3) . ?
O C7 1.429(3) . ?
N3 B5 1.671(4) . ?
N3 C10 1.502(3) . ?
N3 C14 1.496(3) . ?
C4 B5 1.620(4) . ?
C4 C12 1.408(4) . ?
C4 C16 1.405(4) . ?
C6 C12 1.392(4) . ?
C6 C13 1.392(4) . ?
C7 C15 1.518(4) . ?
C C11 1.526(4) . ?
C9 C13 1.399(4) . ?
C9 C16 1.392(4) . ?
C10 C15 1.528(4) . ?
C11 C14 1.523(4) . ?
C13 C17 1.518(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
_geom_angle_publ_flag
C O1 B5 117.2(2) . . ?
C7 O B5 118.9(2) . . ?
C10 N3 B5 110.7(2) . . ?
C14 N3 B5 113.9(2) . . ?
C14 N3 C10 111.0(2) . . ?
C12 C4 B5 120.6(2) . . ?
C16 C4 B5 124.5(2) . . ?
C16 C4 C12 114.9(2) . . ?
O1 B5 O 110.2(2) . . ?
O1 B5 N3 107.7(2) . . ?
O1 B5 C4 108.9(2) . . ?
O B5 N3 105.7(2) . . ?
O B5 C4 116.3(2) . . ?
C4 B5 N3 107.8(2) . . ?
C13 C6 C12 120.8(3) . . ?
O C7 C15 112.9(2) . . ?
O1 C C11 111.2(2) . . ?
C16 C9 C13 121.0(3) . . ?
N3 C10 C15 111.1(2) . . ?
C14 C11 C 109.6(2) . . ?
C6 C12 C4 123.0(3) . . ?
C6 C13 C9 117.5(2) . . ?
C6 C13 C17 121.7(2) . . ?
C9 C13 C17 120.8(3) . . ?
N3 C14 C11 110.9(2) . . ?
C7 C15 C10 110.0(2) . . ?
C9 C16 C4 122.7(3) . . ?

_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_amji52
_database_code_depnum_ccdc_archive 'CCDC 1058782'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;
_audit_creation_date             2015-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C26 H24 Cl2 Fe P2'
_chemical_formula_sum            'C26 H24 Cl2 Fe P2'
_chemical_formula_weight         525.18
_chemical_oxdiff_formula         'C26 H24 P2 Fe Cl2 Br'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.9849(6)
_cell_length_b                   11.4495(7)
_cell_length_c                   16.7344(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.206(4)
_cell_angle_gamma                90
_cell_volume                     2448.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3530
_cell_measurement_temperature    150.0(5)
_cell_measurement_theta_max      28.2260
_cell_measurement_theta_min      3.2320
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4245
_exptl_crystal_description       block
_exptl_crystal_F_000             1083.7048
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9720
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         3.05
_diffrn_ambient_temperature      150.0(5)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.9854
_diffrn_measured_fraction_theta_max 0.8299
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -65.00  -17.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  100.0000  -37.0000 48

#__ type_ start__ end____ width___ exp.time_
  2 omega  -71.00   53.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   19.0000  -60.0000 124

#__ type_ start__ end____ width___ exp.time_
  3 omega -103.00  -48.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  178.0000   30.0000 55
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0035915000
_diffrn_orient_matrix_UB_12      0.0618357000
_diffrn_orient_matrix_UB_13      0.0003102000
_diffrn_orient_matrix_UB_21      -0.0077151000
_diffrn_orient_matrix_UB_22      0.0008345000
_diffrn_orient_matrix_UB_23      0.0408990000
_diffrn_orient_matrix_UB_31      0.0548471000
_diffrn_orient_matrix_UB_32      -0.0038997000
_diffrn_orient_matrix_UB_33      0.0134649000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -16
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -11
_reflns_number_gt                3957
_reflns_number_total             5409
_reflns_odcompleteness_completeness 98.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.1390
_refine_diff_density_min         -1.1223
_refine_diff_density_rms         0.1857
_refine_ls_d_res_high            0.7332
_refine_ls_d_res_low             6.6853
_refine_ls_goodness_of_fit_ref   1.0368
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    46
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.0368
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+4.5845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1012
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C26(H26), C25(H25),
 C24(H24), C23(H23), C22(H22), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10),
  C11(H11), C12(H12), C13(H13), C14(H14)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Fe1 Fe 0.23569(4) 0.12688(5) 0.45522(3) 0.01705(14) Uani 1.000000 .
Cl1 Cl 0.24277(7) 0.07852(10) 0.32691(5) 0.0278(2) Uani 1.000000 .
Cl2 Cl 0.14705(7) 0.27597(10) 0.49731(6) 0.0266(2) Uani 1.000000 .
P1 P 0.41985(7) 0.17105(9) 0.50716(5) 0.0157(2) Uani 1.000000 .
P2 P 0.17140(7) -0.03876(10) 0.52893(5) 0.0164(2) Uani 1.000000 .
C1 C 0.5087(3) 0.0594(3) 0.4811(2) 0.0180(8) Uani 1.000000 .
H1a H 0.4984(3) 0.0512(3) 0.4225(2) 0.0215(10) Uiso 1.000000 R
H1b H 0.5804(3) 0.0841(3) 0.4998(2) 0.0215(10) Uiso 1.000000 R
C2 C 0.0363(2) -0.0055(4) 0.5413(2) 0.0185(8) Uani 1.000000 .
H2a H 0.0109(2) -0.0670(4) 0.5726(2) 0.0222(10) Uiso 1.000000 R
H2b H 0.0356(2) 0.0671(4) 0.5711(2) 0.0222(10) Uiso 1.000000 R
C3 C 0.4651(3) 0.2981(3) 0.4588(2) 0.0187(8) Uani 1.000000 .
C4 C 0.4055(3) 0.3385(4) 0.3864(2) 0.0367(12) Uani 1.000000 .
H4 H 0.3408(3) 0.3046(4) 0.3669(2) 0.0440(14) Uiso 1.000000 R
C5 C 0.4413(4) 0.4278(5) 0.3433(3) 0.0467(13) Uani 1.000000 .
H5 H 0.4010(4) 0.4532(5) 0.2949(3) 0.0560(16) Uiso 1.000000 R
C6 C 0.5365(4) 0.4794(4) 0.3717(3) 0.0376(11) Uani 1.000000 .
H6 H 0.5603(4) 0.5396(4) 0.3424(3) 0.0451(14) Uiso 1.000000 R
C7 C 0.5966(3) 0.4423(4) 0.4436(3) 0.0320(11) Uani 1.000000 .
H7 H 0.6607(3) 0.4775(4) 0.4629(3) 0.0383(13) Uiso 1.000000 R
C8 C 0.5610(3) 0.3520(4) 0.4870(2) 0.0234(9) Uani 1.000000 .
H8 H 0.6016(3) 0.3272(4) 0.5354(2) 0.0281(11) Uiso 1.000000 R
C9 C 0.4583(3) 0.1895(3) 0.6162(2) 0.0158(8) Uani 1.000000 .
C10 C 0.5584(3) 0.1619(4) 0.6580(2) 0.0245(9) Uani 1.000000 .
H10 H 0.6089(3) 0.1341(4) 0.6297(2) 0.0294(11) Uiso 1.000000 R
C11 C 0.5822(3) 0.1758(4) 0.7411(2) 0.0303(11) Uani 1.000000 .
H11 H 0.6490(3) 0.1577(4) 0.7687(2) 0.0364(13) Uiso 1.000000 R
C12 C 0.5076(3) 0.2167(4) 0.7838(2) 0.0256(9) Uani 1.000000 .
H12 H 0.5241(3) 0.2261(4) 0.8398(2) 0.0308(11) Uiso 1.000000 R
C13 C 0.4087(3) 0.2434(4) 0.7430(2) 0.0264(9) Uani 1.000000 .
H13 H 0.3585(3) 0.2711(4) 0.7715(2) 0.0317(11) Uiso 1.000000 R
C14 C 0.3836(3) 0.2291(3) 0.6595(2) 0.0182(8) Uani 1.000000 .
H14 H 0.3163(3) 0.2462(3) 0.6324(2) 0.0218(10) Uiso 1.000000 R
C15 C 0.1598(2) -0.1832(4) 0.4833(2) 0.0181(8) Uani 1.000000 .
C16 C 0.1727(3) -0.1982(4) 0.4031(2) 0.0239(9) Uani 1.000000 .
H16 H 0.1897(3) -0.1346(4) 0.3734(2) 0.0287(11) Uiso 1.000000 R
C17 C 0.1602(3) -0.3081(5) 0.3671(3) 0.0381(12) Uani 1.000000 .
H17 H 0.1687(3) -0.3170(5) 0.3135(3) 0.0457(14) Uiso 1.000000 R
C18 C 0.1352(3) -0.4044(4) 0.4100(3) 0.0342(11) Uani 1.000000 .
H18 H 0.1281(3) -0.4779(4) 0.3859(3) 0.0410(13) Uiso 1.000000 R
C19 C 0.1211(3) -0.3892(4) 0.4893(3) 0.0294(10) Uani 1.000000 .
H19 H 0.1035(3) -0.4529(4) 0.5187(3) 0.0352(12) Uiso 1.000000 R
C20 C 0.1329(3) -0.2806(4) 0.5253(2) 0.0245(9) Uani 1.000000 .
H20 H 0.1228(3) -0.2721(4) 0.5787(2) 0.0295(11) Uiso 1.000000 R
C21 C 0.2390(2) -0.0619(3) 0.6330(2) 0.0169(8) Uani 1.000000 .
C22 C 0.3174(3) -0.1466(4) 0.6503(2) 0.0221(9) Uani 1.000000 .
H22 H 0.3327(3) -0.1942(4) 0.6089(2) 0.0266(11) Uiso 1.000000 R
C23 C 0.3727(3) -0.1603(4) 0.7286(2) 0.0321(11) Uani 1.000000 .
H23 H 0.4250(3) -0.2166(4) 0.7395(2) 0.0386(13) Uiso 1.000000 R
C24 C 0.3502(3) -0.0903(5) 0.7906(2) 0.0351(12) Uani 1.000000 .
H24 H 0.3870(3) -0.0997(5) 0.8431(2) 0.0421(14) Uiso 1.000000 R
C25 C 0.2731(3) -0.0067(4) 0.7743(2) 0.0319(11) Uani 1.000000 .
H25 H 0.2579(3) 0.0402(4) 0.8161(2) 0.0383(13) Uiso 1.000000 R
C26 C 0.2181(3) 0.0079(4) 0.6960(2) 0.0249(9) Uani 1.000000 .
H26 H 0.1667(3) 0.0652(4) 0.6856(2) 0.0298(11) Uiso 1.000000 R


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 Cl1 2.2351(10) . ?
Fe1 Cl2 2.2409(11) . ?
Fe1 P1 2.4480(10) . ?
Fe1 P2 2.4860(12) . ?
P1 C1 1.827(4) . ?
P1 C3 1.812(4) . ?
P1 C9 1.817(3) . ?
P2 C2 1.842(3) . ?
P2 C15 1.817(4) . ?
P2 C21 1.825(3) . ?
C1 C1 1.534(7) 3_656 ?
C1 H1a 0.9700 . ?
C1 H1b 0.9700 . ?
C2 C2 1.535(6) 3_556 ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C3 C4 1.396(5) . ?
C3 C8 1.395(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.399(5) . ?
C9 C14 1.386(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(5) . ?
C15 C20 1.396(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.399(5) . ?
C21 C26 1.388(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(5) . ?
C26 H26 0.9300 . ?

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
Cl2 Fe1 Cl1 126.98(4) . . ?
P1 Fe1 Cl1 100.86(4) . . ?
P1 Fe1 Cl2 104.76(4) . . ?
P2 Fe1 Cl1 111.24(4) . . ?
P2 Fe1 Cl2 100.88(4) . . ?
P2 Fe1 P1 111.97(4) . . ?
C1 P1 Fe1 112.90(12) . . ?
C3 P1 Fe1 112.38(12) . . ?
C3 P1 C1 100.78(16) . . ?
C9 P1 Fe1 117.26(11) . . ?
C9 P1 C1 104.42(16) . . ?
C9 P1 C3 107.55(17) . . ?
C2 P2 Fe1 107.94(13) . . ?
C15 P2 Fe1 119.72(12) . . ?
C15 P2 C2 103.06(17) . . ?
C21 P2 Fe1 115.92(12) . . ?
C21 P2 C2 103.25(15) . . ?
C21 P2 C15 105.02(17) . . ?
C1 C1 P1 112.1(3) 3_656 . ?
H1a C1 P1 109.19(11) . . ?
H1b C1 P1 109.19(11) . . ?
H1b C1 H1a 107.9 . . ?
C2 C2 P2 111.2(3) 3_556 . ?
H2a C2 P2 109.40(13) . . ?
H2b C2 P2 109.40(13) . . ?
H2b C2 H2a 108.0 . . ?
C4 C3 P1 118.7(3) . . ?
C8 C3 P1 123.0(3) . . ?
C8 C3 C4 118.1(4) . . ?
H4 C4 C3 119.6(2) . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.6(3) . . ?
H5 C5 C4 119.9(3) . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.9(3) . . ?
H6 C6 C5 119.9(3) . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9(3) . . ?
H7 C7 C6 120.1(3) . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.1(2) . . ?
C7 C8 C3 120.9(4) . . ?
H8 C8 C3 119.6(2) . . ?
H8 C8 C7 119.6(2) . . ?
C10 C9 P1 122.8(3) . . ?
C14 C9 P1 118.0(3) . . ?
C14 C9 C10 119.2(3) . . ?
H10 C10 C9 120.0(2) . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0(2) . . ?
H11 C11 C10 119.8(2) . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8(2) . . ?
H12 C12 C11 120.1(2) . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1(2) . . ?
H13 C13 C12 119.8(2) . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.8(2) . . ?
C13 C14 C9 120.2(3) . . ?
H14 C14 C9 119.9(2) . . ?
H14 C14 C13 119.9(2) . . ?
C16 C15 P2 120.2(3) . . ?
C20 C15 P2 121.7(3) . . ?
C20 C15 C16 118.1(4) . . ?
H16 C16 C15 119.9(3) . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9(3) . . ?
H17 C17 C16 119.5(3) . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.5(3) . . ?
H18 C18 C17 120.7(3) . . ?
C19 C18 C17 118.7(4) . . ?
C19 C18 H18 120.7(3) . . ?
H19 C19 C18 119.7(3) . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7(2) . . ?
C19 C20 C15 121.3(4) . . ?
H20 C20 C15 119.4(2) . . ?
H20 C20 C19 119.4(2) . . ?
C22 C21 P2 120.5(3) . . ?
C26 C21 P2 121.1(3) . . ?
C26 C21 C22 118.3(3) . . ?
H22 C22 C21 119.7(2) . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7(3) . . ?
H23 C23 C22 120.0(3) . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0(2) . . ?
H24 C24 C23 120.1(2) . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.1(2) . . ?
H25 C25 C24 119.8(2) . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8(3) . . ?
C25 C26 C21 120.8(4) . . ?
H26 C26 C21 119.6(2) . . ?
H26 C26 C25 119.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
