# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
# 
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data_shi_2119_onel
_database_code_depnum_ccdc_archive 'CCDC 1520203'
_audit_update_record             
;
2016-12-07 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;
_audit_creation_date             2016-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C162 H156 Fe7 N18 O42 S6 Si12, 3(Cl O4), 10(H2 O)'
_chemical_formula_sum            'C162 H176 Cl3 Fe7 N18 O64 S6 Si12'
_chemical_formula_weight         4425.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H20 N4 O3 Fe2 Si4'
_chemical_oxdiff_usercomment     'MR-7_repetara _2017'
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'
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'
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'
S S 0.1246 0.1234 '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      cubic
_space_group_IT_number           206
_space_group_name_H-M_alt        'I a -3'
_space_group_name_Hall           '-I 2b 2c 3'
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'

_cell_length_a                   41.2312(7)
_cell_length_b                   41.2312(7)
_cell_length_c                   41.2312(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     70094(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1658
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      18.7630
_cell_measurement_theta_min      1.8380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    0.839
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             18264
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1966
_diffrn_reflns_av_unetI/netI     0.3245
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            28228
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.404
_diffrn_reflns_theta_max         24.404
_diffrn_reflns_theta_min         3.494
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.9519
_diffrn_measured_fraction_theta_max 0.8556
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -41.00   13.00   0.7500  200.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5908  -57.0000   90.0000 72
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0152233000
_diffrn_orient_matrix_UB_12      0.0030524000
_diffrn_orient_matrix_UB_13      0.0074121000
_diffrn_orient_matrix_UB_21      0.0070945000
_diffrn_orient_matrix_UB_22      0.0023584000
_diffrn_orient_matrix_UB_23      -0.0154964000
_diffrn_orient_matrix_UB_31      -0.0037699000
_diffrn_orient_matrix_UB_32      0.0167599000
_diffrn_orient_matrix_UB_33      0.0008283000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3270
_reflns_number_total             9568
_reflns_odcompleteness_completeness 95.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         9568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2960
_refine_ls_R_factor_gt           0.1175
_refine_ls_restrained_S_all      1.248
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0071P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1919
_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, All O(H,H) groups
2. Others
 Fixed Sof: O4D(0.5) O7(0.06) H7A(0.06) H7B(0.06) O8(0.1) H8A(0.1) H8B(0.1)
 O9(0.1) H9A(0.1) H9B(0.1) O11(0.06) H11A(0.06) H11B(0.06) O12(0.02222)
 H12A(0.02222) H12B(0.02222) O2(0.2) H2A(0.2) H2B(0.2) O3(0.1) H3A(0.1)
 H3B(0.1) O6(0.1) H6A(0.1) H6B(0.1) O2AA(0.0575) H2AA(0.0575) H2AB(0.0575)
 O1AA(0.1) H1AA(0.1) H1AB(0.1) O0AA(0.1) H0AA(0.1) H0AB(0.1) O15(0.1) H15A(0.1)
 H15B(0.1) O16(0.1) H16A(0.1) H16B(0.1) O18(0.06) H18A(0.06) H18B(0.06)
 O4AA(0.1) H4AA(0.1) H4AB(0.1) O3AA(0.1) H3AD(0.1) H3AE(0.1) O4(0.1) H4A(0.1)
 H4B(0.1) O5AA(0.057) H5AA(0.057) H5AB(0.057) O14(0.05) H14A(0.05) H14B(0.05)
3.a Riding coordinates:
 O7(H7A,H7B), O8(H8A,H8B), O9(H9A,H9B), O11(H11A,H11B), O12(H12A,H12B), O2(H2A,
 H2B), O3(H3A,H3B), O6(H6A,H6B), O2AA(H2AA,H2AB), O1AA(H1AA,H1AB), O0AA(H0AA,
 H0AB), O15(H15A,H15B), O16(H16A,H16B), O18(H18A,H18B), O4AA(H4AA,H4AB),
 O3AA(H3AD,H3AE), O4(H4A,H4B), O5AA(H5AA,H5AB), O14(H14A,H14B)
3.b Secondary CH2 refined with riding coordinates:
 C021(H02A,H02B), C032(H03A,H03B), C034(H03C,H03D), C036(H03E,H03F), C037(H03G,
 H03H), C039(H03I,H03J)
3.c Me refined with riding coordinates:
 C3A(H3AA,H3AB,H3AC), C9A(H9AA,H9AB,H9AC)
3.d Aromatic/amide H refined with riding coordinates:
 C022(H022), C025(H025), C026(H026), C027(H027), C028(H028), C029(H029),
 C030(H030), C035(H035)
;
_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
C2A C 0.3593(4) 0.0679(3) 0.1141(3) 0.152(6) Uani 1 1 d . . . . .
C3A C 0.4714(3) 0.1013(3) 0.1645(4) 0.201(8) Uani 1 1 d . . . . .
H3AA H 0.4887 0.1093 0.1778 0.302 Uiso 1 1 calc R . . . .
H3AB H 0.4768 0.0800 0.1567 0.302 Uiso 1 1 calc R . . . .
H3AC H 0.4682 0.1156 0.1464 0.302 Uiso 1 1 calc R . . . .
C9A C 0.4045(3) 0.0203(2) 0.1511(3) 0.150(6) Uani 1 1 d . . . . .
H9AA H 0.3905 0.0030 0.1441 0.225 Uiso 1 1 calc R . . . .
H9AB H 0.4214 0.0235 0.1354 0.225 Uiso 1 1 calc R . . . .
H9AC H 0.4139 0.0149 0.1717 0.225 Uiso 1 1 calc R . . . .
C10A C 0.4390(3) 0.0729(3) 0.2254(3) 0.143(5) Uani 1 1 d . . . . .
O3D O 0.2341(4) 0.0000 0.2500 0.250(13) Uani 1 2 d S T P . .
O4D O 0.2109(5) -0.0042(4) 0.2121(4) 0.120(7) Uani 0.5 1 d . . . . .
Fe1 Fe 0.2500 0.2500 0.2500 0.0332(8) Uani 1 6 d S T P . .
Fe2 Fe 0.31889(3) 0.14349(3) 0.25697(3) 0.0406(4) Uani 1 1 d . . . . .
S1 S 0.36097(8) 0.03977(7) 0.28172(8) 0.0984(12) Uani 1 1 d . . . . .
O14A O 0.23967(12) 0.20311(13) 0.25404(13) 0.0384(16) Uani 1 1 d . . . . .
Si1 Si 0.38048(10) 0.05826(10) 0.15514(12) 0.1246(17) Uani 1 1 d . . . . .
O1A O 0.28424(13) 0.11338(12) 0.24073(13) 0.0382(16) Uani 1 1 d . . . . .
Si2 Si 0.43273(12) 0.09913(11) 0.18937(16) 0.159(2) Uani 1 1 d . . . . .
O4A O 0.28707(14) 0.17887(12) 0.24780(13) 0.0411(16) Uani 1 1 d . . . . .
O12A O 0.33708(13) 0.14874(14) 0.21280(13) 0.0436(16) Uani 1 1 d . . . . .
O13A O 0.30006(13) 0.14397(13) 0.30246(13) 0.0432(17) Uani 1 1 d . . . . .
O2A O 0.35216(12) 0.17285(12) 0.27390(13) 0.0403(16) Uani 1 1 d . . . . .
C011 C 0.3579(2) 0.1842(2) 0.3025(2) 0.040(2) Uani 1 1 d . . . . .
C012 C 0.2391(2) 0.1493(2) 0.2349(2) 0.037(2) Uani 1 1 d . . . . .
N2A N 0.2823(2) 0.05795(18) 0.21590(19) 0.057(2) Uani 1 1 d . . . . .
N5A N 0.34448(18) 0.10314(17) 0.26514(18) 0.048(2) Uani 1 1 d . . . . .
C015 C 0.3878(2) 0.2007(2) 0.3074(3) 0.051(3) Uani 1 1 d . . . . .
C016 C 0.3382(2) 0.1733(2) 0.1938(2) 0.043(3) Uani 1 1 d . . . . .
C2D C 0.2549(2) 0.1190(2) 0.2311(2) 0.040(2) Uani 1 1 d . . . . .
C018 C 0.2364(3) 0.0941(2) 0.2158(2) 0.049(3) Uani 1 1 d . . . . .
N3A N 0.40824(17) 0.19249(17) 0.2524(2) 0.049(2) Uani 1 1 d . . . . .
C020 C 0.2563(2) 0.1791(2) 0.2469(2) 0.039(2) Uani 1 1 d . . . . .
C021 C 0.4347(2) 0.1945(2) 0.2285(2) 0.053(3) Uani 1 1 d . . . . .
H02A H 0.4527 0.2064 0.2378 0.063 Uiso 1 1 calc R . . . .
H02B H 0.4272 0.2061 0.2095 0.063 Uiso 1 1 calc R . . . .
C022 C 0.2044(2) 0.0973(2) 0.2067(2) 0.065(3) Uani 1 1 d . . . . .
H022 H 0.1931 0.0802 0.1974 0.078 Uiso 1 1 calc R . . . .
C023 C 0.3373(2) 0.1806(2) 0.3288(2) 0.040(2) Uani 1 1 d . . . . .
O024 O 0.1862(2) 0.02764(17) 0.2461(2) 0.137(4) Uani 1 1 d . . . . .
C025 C 0.4112(2) 0.2019(2) 0.2823(3) 0.056(3) Uani 1 1 d . . . . .
H025 H 0.4313 0.2104 0.2880 0.067 Uiso 1 1 calc R . . . .
C026 C 0.3445(3) 0.1954(2) 0.3582(2) 0.068(3) Uani 1 1 d . . . . .
H026 H 0.3300 0.1940 0.3754 0.082 Uiso 1 1 calc R . . . .
C027 C 0.2069(2) 0.1523(2) 0.2257(2) 0.049(3) Uani 1 1 d . . . . .
H027 H 0.1965 0.1720 0.2290 0.059 Uiso 1 1 calc R . . . .
C028 C 0.1897(2) 0.1274(3) 0.2119(3) 0.076(4) Uani 1 1 d . . . . .
H028 H 0.1682 0.1306 0.2059 0.091 Uiso 1 1 calc R . . . .
C029 C 0.2518(3) 0.0636(2) 0.2085(2) 0.057(3) Uani 1 1 d . . . . .
H029 H 0.2398 0.0475 0.1983 0.068 Uiso 1 1 calc R . . . .
C030 C 0.3731(3) 0.2122(3) 0.3618(3) 0.085(4) Uani 1 1 d . . . . .
H030 H 0.3777 0.2226 0.3813 0.102 Uiso 1 1 calc R . . . .
C031 C 0.3513(2) 0.0777(2) 0.2725(2) 0.051(3) Uani 1 1 d . . . . .
C032 C 0.2968(2) 0.0258(2) 0.2066(2) 0.070(3) Uani 1 1 d . . . . .
H03A H 0.2801 0.0112 0.1987 0.083 Uiso 1 1 calc R . . . .
H03B H 0.3072 0.0158 0.2252 0.083 Uiso 1 1 calc R . . . .
O20A O 0.4029(2) 0.08521(19) 0.1662(3) 0.168(5) Uani 1 1 d . . . . .
C034 C 0.4451(3) 0.1635(3) 0.2194(3) 0.104(5) Uani 1 1 d . . . . .
H03C H 0.4637 0.1660 0.2052 0.125 Uiso 1 1 calc R . . . .
H03D H 0.4525 0.1524 0.2388 0.125 Uiso 1 1 calc R . . . .
C035 C 0.3943(3) 0.2136(3) 0.3374(3) 0.086(4) Uani 1 1 d . . . . .
H035 H 0.4141 0.2237 0.3409 0.103 Uiso 1 1 calc R . . . .
C036 C 0.3501(2) 0.0544(2) 0.1885(3) 0.088(4) Uani 1 1 d . . . . .
H03E H 0.3608 0.0459 0.2077 0.105 Uiso 1 1 calc R . . . .
H03F H 0.3418 0.0758 0.1938 0.105 Uiso 1 1 calc R . . . .
C037 C 0.4221(3) 0.1434(3) 0.2036(3) 0.132(5) Uani 1 1 d . . . . .
H03G H 0.4148 0.1551 0.1845 0.158 Uiso 1 1 calc R . . . .
H03H H 0.4035 0.1417 0.2180 0.158 Uiso 1 1 calc R . . . .
Cl Cl 0.20392(15) 0.0000 0.2500 0.120(2) Uani 1 2 d S T P . .
C039 C 0.3220(3) 0.0326(2) 0.1798(3) 0.088(4) Uani 1 1 d . . . . .
H03I H 0.3308 0.0120 0.1726 0.105 Uiso 1 1 calc R . . . .
H03J H 0.3108 0.0422 0.1615 0.105 Uiso 1 1 calc R . . . .
O7 O 0.204(2) 0.085(2) 0.105(2) 0.05(3) Uiso 0.06 1 d . . . A 1
H7A H 0.1977 0.0883 0.1245 0.071 Uiso 0.06 1 d R . . A 1
H7B H 0.1893 0.0922 0.0921 0.071 Uiso 0.06 1 d R . . A 1
O8 O 0.2433(16) 0.0463(17) 0.1119(18) 0.06(2) Uiso 0.1 1 d . . . B 6
H8A H 0.2567 0.0446 0.1274 0.094 Uiso 0.1 1 d R . . B 6
H8B H 0.2533 0.0450 0.0940 0.094 Uiso 0.1 1 d R . . B 6
O9 O 0.2579(16) 0.0575(14) 0.0793(16) 0.08(2) Uiso 0.1 1 d . . . C 2
H9A H 0.2724 0.0507 0.0923 0.121 Uiso 0.1 1 d R . . C 2
H9B H 0.2641 0.0546 0.0599 0.121 Uiso 0.1 1 d R . . C 2
O11 O 0.1974(18) 0.1041(19) 0.084(2) 0.02(2) Uiso 0.06 1 d . . . D 4
H11A H 0.1874 0.1095 0.0666 0.033 Uiso 0.06 1 d R . . D 4
H11B H 0.1979 0.1202 0.0968 0.033 Uiso 0.06 1 d R . . D 4
O12 O 0.122(2) 0.122(2) 0.122(2) 0.10(6) Uiso 0.0667 3 d S T P . .
H12A H 0.1146 0.1435 0.1174 0.146 Uiso 0.0222 1 d R . . . .
H12B H 0.1123 0.1340 0.1475 0.146 Uiso 0.0222 1 d R . . . .
O2 O 0.4027(9) 0.1103(9) 0.3384(10) 0.121(15) Uiso 0.2 1 d . . . E 1
H2A H 0.3984 0.1143 0.3582 0.181 Uiso 0.2 1 d R . . E 1
H2B H 0.3905 0.1218 0.3263 0.181 Uiso 0.2 1 d R . . E 1
O3 O 0.4323(19) 0.1114(17) 0.3223(18) 0.09(2) Uiso 0.1 1 d . . . F 2
H3A H 0.4279 0.1229 0.3388 0.142 Uiso 0.1 1 d R . . F 2
H3B H 0.4282 0.1222 0.3052 0.142 Uiso 0.1 1 d R . . F 2
O6 O 0.2325(16) 0.0676(15) 0.0924(15) 0.058(19) Uiso 0.1 1 d . . . G 5
H6A H 0.2184 0.0826 0.0930 0.087 Uiso 0.1 1 d R . . G 5
H6B H 0.2442 0.0699 0.0755 0.087 Uiso 0.1 1 d R . . G 5
O2AA O 0.423(3) 0.083(3) 0.348(3) 0.08(4) Uiso 0.0575 1 d . . . H 3
H2AA H 0.4224 0.0825 0.3682 0.113 Uiso 0.0575 1 d R . . H 3
H2AB H 0.4108 0.0680 0.3401 0.113 Uiso 0.0575 1 d R . . H 3
O1AA O 0.511(3) 0.005(6) 0.241(5) 0.30(8) Uiso 0.1 1 d . . . I 2
H1AA H 0.5289 -0.0015 0.2345 0.454 Uiso 0.1 1 d R . . I 2
H1AB H 0.4982 0.0089 0.2255 0.454 Uiso 0.1 1 d R . . I 2
O0AA O 0.2237(15) 0.0967(15) 0.0721(15) 0.07(2) Uiso 0.1 1 d . . . J 3
H0AA H 0.2165 0.1137 0.0813 0.111 Uiso 0.1 1 d R . . J 3
H0AB H 0.2227 0.0990 0.0517 0.111 Uiso 0.1 1 d R . . J 3
O15 O 0.1955(15) 0.1164(16) 0.0557(16) 0.09(2) Uiso 0.1 1 d . . . K 1
H15A H 0.1979 0.1364 0.0512 0.134 Uiso 0.1 1 d R . . K 1
H15B H 0.1942 0.1055 0.0382 0.134 Uiso 0.1 1 d R . . K 1
O16 O 0.495(2) -0.014(3) 0.218(3) 0.18(5) Uiso 0.1 1 d . . . L 3
H16A H 0.4947 -0.0320 0.2072 0.276 Uiso 0.1 1 d R . . L 3
H16B H 0.4947 0.0016 0.2048 0.276 Uiso 0.1 1 d R . . L 3
O18 O 0.489(2) -0.030(3) 0.179(3) 0.09(4) Uiso 0.06 1 d . . . M 1
H18A H 0.4804 -0.0475 0.1724 0.139 Uiso 0.06 1 d R . . M 1
H18B H 0.4943 -0.0186 0.1621 0.139 Uiso 0.06 1 d R . . M 1
O4AA O 0.2030(16) 0.0195(15) 0.1404(15) 0.08(2) Uiso 0.1 1 d . . . N 8
H4AA H 0.2194 0.0283 0.1314 0.123 Uiso 0.1 1 d R . . N 8
H4AB H 0.2007 0.0003 0.1331 0.123 Uiso 0.1 1 d R . . N 8
O3AA O 0.2298(17) 0.0311(17) 0.1251(16) 0.07(2) Uiso 0.1 1 d . . . O 7
H3AD H 0.2307 0.0285 0.1455 0.104 Uiso 0.1 1 d R . . O 7
H3AE H 0.2356 0.0138 0.1156 0.104 Uiso 0.1 1 d R . . O 7
O4 O 0.217(2) 0.054(2) 0.119(2) 0.11(3) Uiso 0.1 1 d . . . P 2
H4A H 0.2377 0.0511 0.1165 0.167 Uiso 0.1 1 d R . . P 2
H4B H 0.2122 0.0730 0.1139 0.167 Uiso 0.1 1 d R . . P 2
O5AA O 0.451(3) 0.067(3) 0.330(3) 0.12(5) Uiso 0.057 1 d . . . Q 4
H5AA H 0.4374 0.0600 0.3160 0.182 Uiso 0.057 1 d R . . Q 4
H5AB H 0.4625 0.0818 0.3212 0.182 Uiso 0.057 1 d R . . Q 4
O14 O 0.460(4) 0.123(3) 0.320(3) 0.09(5) Uiso 0.05 1 d . . . R 1
H14A H 0.4427 0.1327 0.3128 0.141 Uiso 0.05 1 d R . . R 1
H14B H 0.4544 0.1104 0.3351 0.141 Uiso 0.05 1 d R . . R 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2A Si1 1.947(13) . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C3A Si2 1.898(11) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C9A Si1 1.858(10) . ?
C10A Si2 1.857(13) . ?
O3D O4D 1.840(17) . ?
O3D O4D 1.840(17) 16_445 ?
O3D Cl 1.245(15) . ?
O4D Cl 1.597(19) . ?
Fe1 O14A 1.986(5) . ?
Fe1 O14A 1.986(5) 5 ?
Fe1 O14A 1.986(5) 41 ?
Fe1 O14A 1.986(5) 37 ?
Fe1 O14A 1.986(5) 9 ?
Fe1 O14A 1.986(5) 45 ?
Fe2 O1A 2.007(5) . ?
Fe2 O4A 1.998(5) . ?
Fe2 O12A 1.982(6) . ?
Fe2 O13A 2.030(6) . ?
Fe2 O2A 1.958(5) . ?
Fe2 N5A 1.998(7) . ?
S1 C031 1.658(10) . ?
O14A C020 1.239(9) . ?
Si1 O20A 1.514(9) . ?
Si1 C036 1.867(10) . ?
O1A C2D 1.293(9) . ?
Si2 O20A 1.662(10) . ?
Si2 C037 1.968(11) . ?
O4A C020 1.269(9) . ?
O12A C016 1.281(9) . ?
O13A C016 1.267(9) 41 ?
O2A C011 1.289(9) . ?
C011 C015 1.426(11) . ?
C011 C023 1.384(11) . ?
C012 C2D 1.420(10) . ?
C012 C020 1.503(11) . ?
C012 C027 1.384(10) . ?
N2A C029 1.315(10) . ?
N2A C032 1.505(10) . ?
N5A C031 1.127(9) . ?
C015 C025 1.414(12) . ?
C015 C035 1.375(11) . ?
C016 O13A 1.267(9) 45 ?
C016 C023 1.501(11) 45 ?
C2D C018 1.428(11) . ?
C018 C022 1.376(11) . ?
C018 C029 1.438(11) . ?
N3A C021 1.472(10) . ?
N3A C025 1.296(10) . ?
C021 H02A 0.9700 . ?
C021 H02B 0.9700 . ?
C021 C034 1.396(12) . ?
C022 H022 0.9300 . ?
C022 C028 1.397(11) . ?
C023 C016 1.501(11) 41 ?
C023 C026 1.389(11) . ?
O024 Cl 1.364(7) . ?
C025 H025 0.9300 . ?
C026 H026 0.9300 . ?
C026 C030 1.376(11) . ?
C027 H027 0.9300 . ?
C027 C028 1.371(10) . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C030 H030 0.9300 . ?
C030 C035 1.332(12) . ?
C032 H03A 0.9700 . ?
C032 H03B 0.9700 . ?
C032 C039 1.543(11) . ?
C034 H03C 0.9700 . ?
C034 H03D 0.9700 . ?
C034 C037 1.420(13) . ?
C035 H035 0.9300 . ?
C036 H03E 0.9700 . ?
C036 H03F 0.9700 . ?
C036 C039 1.511(11) . ?
C037 H03G 0.9700 . ?
C037 H03H 0.9700 . ?
Cl O4D 1.597(19) 16_445 ?
Cl O024 1.364(7) 16_445 ?
C039 H03I 0.9700 . ?
C039 H03J 0.9700 . ?
O7 H7A 0.8504 . ?
O7 H7B 0.8499 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8502 . ?
O9 H9A 0.8497 . ?
O9 H9B 0.8499 . ?
O11 H11A 0.8506 . ?
O11 H11B 0.8497 . ?
O12 H12A 0.9607 . ?
O12 H12B 1.2346 . ?
O2 H2A 0.8505 . ?
O2 H2B 0.8499 . ?
O3 H3A 0.8497 . ?
O3 H3B 0.8500 . ?
O6 H6A 0.8501 . ?
O6 H6B 0.8500 . ?
O2AA H2AA 0.8499 . ?
O2AA H2AB 0.8501 . ?
O1AA H1AA 0.8498 . ?
O1AA H1AB 0.8504 . ?
O0AA H0AA 0.8498 . ?
O0AA H0AB 0.8498 . ?
O15 H15A 0.8501 . ?
O15 H15B 0.8500 . ?
O16 H16A 0.8499 . ?
O16 H16B 0.8500 . ?
O18 H18A 0.8501 . ?
O18 H18B 0.8501 . ?
O4AA H4AA 0.8499 . ?
O4AA H4AB 0.8500 . ?
O3AA H3AD 0.8498 . ?
O3AA H3AE 0.8499 . ?
O4 H4A 0.8501 . ?
O4 H4B 0.8510 . ?
O5AA H5AA 0.8500 . ?
O5AA H5AB 0.8501 . ?
O14 H14A 0.8504 . ?
O14 H14B 0.8500 . ?

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
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
Si2 C3A H3AA 109.5 . . ?
Si2 C3A H3AB 109.5 . . ?
Si2 C3A H3AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Si1 C9A H9AA 109.5 . . ?
Si1 C9A H9AB 109.5 . . ?
Si1 C9A H9AC 109.5 . . ?
O4D O3D O4D 117.3(19) 16_445 . ?
Cl O3D O4D 58.7(9) . . ?
Cl O3D O4D 58.7(9) . 16_445 ?
Cl O4D O3D 41.7(6) . . ?
O14A Fe1 O14A 96.3(2) 45 . ?
O14A Fe1 O14A 83.7(2) 37 41 ?
O14A Fe1 O14A 180.0(3) 45 9 ?
O14A Fe1 O14A 96.3(2) 41 . ?
O14A Fe1 O14A 180.0(3) 37 . ?
O14A Fe1 O14A 96.3(2) 9 41 ?
O14A Fe1 O14A 83.7(2) 45 37 ?
O14A Fe1 O14A 180.00(7) 5 41 ?
O14A Fe1 O14A 96.3(2) 9 37 ?
O14A Fe1 O14A 83.7(2) 9 . ?
O14A Fe1 O14A 96.3(2) 45 5 ?
O14A Fe1 O14A 83.7(2) 5 . ?
O14A Fe1 O14A 83.7(2) 9 5 ?
O14A Fe1 O14A 96.3(2) 37 5 ?
O14A Fe1 O14A 83.7(2) 45 41 ?
O1A Fe2 O13A 92.4(2) . . ?
O1A Fe2 N5A 85.3(3) . . ?
O4A Fe2 O1A 85.5(2) . . ?
O4A Fe2 O13A 85.2(2) . . ?
O4A Fe2 N5A 170.5(3) . . ?
O12A Fe2 O1A 91.7(2) . . ?
O12A Fe2 O4A 89.7(2) . . ?
O12A Fe2 O13A 173.2(2) . . ?
O12A Fe2 N5A 92.6(3) . . ?
O2A Fe2 O1A 178.5(2) . . ?
O2A Fe2 O4A 94.4(2) . . ?
O2A Fe2 O12A 89.7(2) . . ?
O2A Fe2 O13A 86.1(2) . . ?
O2A Fe2 N5A 94.9(3) . . ?
N5A Fe2 O13A 93.1(3) . . ?
C020 O14A Fe1 129.7(5) . . ?
C9A Si1 C2A 109.4(6) . . ?
C9A Si1 C036 110.6(6) . . ?
O20A Si1 C2A 112.7(6) . . ?
O20A Si1 C9A 108.7(5) . . ?
O20A Si1 C036 104.4(6) . . ?
C036 Si1 C2A 111.0(6) . . ?
C2D O1A Fe2 131.0(6) . . ?
C3A Si2 C037 107.8(6) . . ?
C10A Si2 C3A 110.1(7) . . ?
C10A Si2 C037 109.5(6) . . ?
O20A Si2 C3A 109.1(6) . . ?
O20A Si2 C10A 111.2(6) . . ?
O20A Si2 C037 109.0(6) . . ?
C020 O4A Fe2 131.9(6) . . ?
C016 O12A Fe2 131.6(5) . . ?
C016 O13A Fe2 131.2(6) 41 . ?
C011 O2A Fe2 132.6(6) . . ?
O2A C011 C015 117.4(9) . . ?
O2A C011 C023 124.5(9) . . ?
C023 C011 C015 118.1(9) . . ?
C2D C012 C020 122.5(8) . . ?
C027 C012 C2D 119.3(8) . . ?
C027 C012 C020 118.1(8) . . ?
C029 N2A C032 118.7(9) . . ?
C031 N5A Fe2 162.0(8) . . ?
C025 C015 C011 120.2(9) . . ?
C035 C015 C011 118.6(10) . . ?
C035 C015 C025 121.0(10) . . ?
O12A C016 C023 117.4(9) . 45 ?
O13A C016 O12A 121.5(9) 45 . ?
O13A C016 C023 121.0(9) 45 45 ?
O1A C2D C012 123.7(9) . . ?
O1A C2D C018 120.5(8) . . ?
C012 C2D C018 115.8(8) . . ?
C2D C018 C029 118.9(9) . . ?
C022 C018 C2D 124.3(9) . . ?
C022 C018 C029 116.8(10) . . ?
C025 N3A C021 123.4(8) . . ?
O14A C020 O4A 123.6(9) . . ?
O14A C020 C012 117.9(8) . . ?
O4A C020 C012 118.4(9) . . ?
N3A C021 H02A 109.5 . . ?
N3A C021 H02B 109.5 . . ?
N3A C021 C034 110.9(9) . . ?
H02A C021 H02B 108.0 . . ?
C034 C021 H02A 109.5 . . ?
C034 C021 H02B 109.5 . . ?
C018 C022 H022 121.3 . . ?
C028 C022 C018 117.5(9) . . ?
C028 C022 H022 121.3 . . ?
C011 C023 C016 122.3(9) . 41 ?
C011 C023 C026 120.4(9) . . ?
C026 C023 C016 117.3(9) . 41 ?
C015 C025 H025 115.8 . . ?
N3A C025 C015 128.3(9) . . ?
N3A C025 H025 115.8 . . ?
C023 C026 H026 120.0 . . ?
C023 C026 C030 120.0(10) . . ?
C030 C026 H026 120.0 . . ?
C012 C027 H027 118.5 . . ?
C012 C027 C028 122.9(8) . . ?
C028 C027 H027 118.5 . . ?
C022 C028 C027 120.2(9) . . ?
C022 C028 H028 119.9 . . ?
C027 C028 H028 119.9 . . ?
N2A C029 C018 122.0(9) . . ?
N2A C029 H029 119.0 . . ?
C018 C029 H029 119.0 . . ?
C026 C030 H030 120.0 . . ?
C035 C030 C026 119.9(11) . . ?
C035 C030 H030 120.0 . . ?
N5A C031 S1 177.7(10) . . ?
N2A C032 H03A 110.4 . . ?
N2A C032 H03B 110.4 . . ?
N2A C032 C039 106.8(8) . . ?
H03A C032 H03B 108.6 . . ?
C039 C032 H03A 110.4 . . ?
C039 C032 H03B 110.4 . . ?
Si1 O20A Si2 151.4(8) . . ?
C021 C034 H03C 108.1 . . ?
C021 C034 H03D 108.1 . . ?
H03C C034 H03D 107.3 . . ?
C037 C034 C021 116.8(10) . . ?
C037 C034 H03C 108.1 . . ?
C037 C034 H03D 108.1 . . ?
C015 C035 H035 118.7 . . ?
C030 C035 C015 122.6(10) . . ?
C030 C035 H035 118.7 . . ?
Si1 C036 H03E 109.0 . . ?
Si1 C036 H03F 109.0 . . ?
H03E C036 H03F 107.8 . . ?
C039 C036 Si1 112.9(8) . . ?
C039 C036 H03E 109.0 . . ?
C039 C036 H03F 109.0 . . ?
Si2 C037 H03G 106.8 . . ?
Si2 C037 H03H 106.8 . . ?
C034 C037 Si2 122.0(10) . . ?
C034 C037 H03G 106.8 . . ?
C034 C037 H03H 106.8 . . ?
H03G C037 H03H 106.7 . . ?
O3D Cl O4D 79.6(8) . 16_445 ?
O3D Cl O4D 79.6(8) . . ?
O3D Cl O024 122.4(4) . . ?
O3D Cl O024 122.4(4) . 16_445 ?
O4D Cl O4D 159.2(16) 16_445 . ?
O024 Cl O4D 94.0(8) . . ?
O024 Cl O4D 94.0(8) 16_445 16_445 ?
O024 Cl O4D 97.1(7) 16_445 . ?
O024 Cl O4D 97.1(7) . 16_445 ?
O024 Cl O024 115.1(8) . 16_445 ?
C032 C039 H03I 108.0 . . ?
C032 C039 H03J 108.0 . . ?
C036 C039 C032 117.0(9) . . ?
C036 C039 H03I 108.0 . . ?
C036 C039 H03J 108.0 . . ?
H03I C039 H03J 107.3 . . ?
H7A O7 H7B 109.5 . . ?
H8A O8 H8B 109.5 . . ?
H9A O9 H9B 109.5 . . ?
H11A O11 H11B 109.5 . . ?
H12A O12 H12B 71.6 . . ?
H2A O2 H2B 109.5 . . ?
H3A O3 H3B 109.4 . . ?
H6A O6 H6B 109.4 . . ?
H2AA O2AA H2AB 109.5 . . ?
H1AA O1AA H1AB 109.5 . . ?
H0AA O0AA H0AB 109.5 . . ?
H15A O15 H15B 109.5 . . ?
H16A O16 H16B 109.5 . . ?
H18A O18 H18B 109.4 . . ?
H4AA O4AA H4AB 109.5 . . ?
H3AD O3AA H3AE 109.5 . . ?
H4A O4 H4B 109.5 . . ?
H5AA O5AA H5AB 109.4 . . ?
H14A O14 H14B 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2A Si1 O20A Si2 -164.1(12) . . . . ?
C2A Si1 C036 C039 48.6(9) . . . . ?
C3A Si2 O20A Si1 102.3(14) . . . . ?
C9A Si1 O20A Si2 -42.7(15) . . . . ?
C9A Si1 C036 C039 -73.0(9) . . . . ?
C10A Si2 O20A Si1 -19.4(15) . . . . ?
O3D O4D Cl O4D 0.005(4) . . . 16_445 ?
O3D O4D Cl O024 122.2(4) . . . . ?
O3D O4D Cl O024 -121.8(4) . . . 16_445 ?
O4D O3D O4D Cl -0.002(1) 16_445 . . . ?
O4D O3D Cl O4D 179.998(1) 16_445 . . . ?
O4D O3D Cl O4D 180.002(1) . . . 16_445 ?
O4D O3D Cl O024 91.8(8) . . . 16_445 ?
O4D O3D Cl O024 -88.2(8) . . . . ?
O4D O3D Cl O024 -88.2(8) 16_445 . . 16_445 ?
O4D O3D Cl O024 91.8(8) 16_445 . . . ?
Fe1 O14A C020 O4A 29.6(13) . . . . ?
Fe1 O14A C020 C012 -146.9(6) . . . . ?
Fe2 O1A C2D C012 -10.2(12) . . . . ?
Fe2 O1A C2D C018 170.2(6) . . . . ?
Fe2 O4A C020 O14A 149.2(6) . . . . ?
Fe2 O4A C020 C012 -34.4(12) . . . . ?
Fe2 O12A C016 O13A 69.2(12) . . . 45 ?
Fe2 O12A C016 C023 -114.7(8) . . . 45 ?
Fe2 O2A C011 C015 169.2(6) . . . . ?
Fe2 O2A C011 C023 -8.9(14) . . . . ?
Si1 C036 C039 C032 175.6(7) . . . . ?
O1A C2D C018 C022 175.7(9) . . . . ?
O1A C2D C018 C029 -5.8(13) . . . . ?
O2A C011 C015 C025 -5.4(14) . . . . ?
O2A C011 C015 C035 178.8(9) . . . . ?
O2A C011 C023 C016 2.1(14) . . . 41 ?
O2A C011 C023 C026 -175.9(8) . . . . ?
C011 C015 C025 N3A 8.4(16) . . . . ?
C011 C015 C035 C030 -2.5(18) . . . . ?
C011 C023 C026 C030 -3.8(15) . . . . ?
C012 C2D C018 C022 -3.9(14) . . . . ?
C012 C2D C018 C029 174.6(8) . . . . ?
C012 C027 C028 C022 0.5(16) . . . . ?
N2A C032 C039 C036 61.1(11) . . . . ?
C015 C011 C023 C016 -176.1(8) . . . 41 ?
C015 C011 C023 C026 6.0(14) . . . . ?
C016 C023 C026 C030 178.1(9) 41 . . . ?
C2D C012 C020 O14A -169.6(8) . . . . ?
C2D C012 C020 O4A 13.7(13) . . . . ?
C2D C012 C027 C028 -2.3(14) . . . . ?
C2D C018 C022 C028 2.1(16) . . . . ?
C2D C018 C029 N2A 0.9(14) . . . . ?
C018 C022 C028 C027 -0.3(16) . . . . ?
N3A C021 C034 C037 62.8(14) . . . . ?
C020 C012 C2D O1A 7.7(13) . . . . ?
C020 C012 C2D C018 -172.7(8) . . . . ?
C020 C012 C027 C028 174.4(9) . . . . ?
C021 N3A C025 C015 -179.0(9) . . . . ?
C021 C034 C037 Si2 -179.7(9) . . . . ?
C022 C018 C029 N2A 179.4(9) . . . . ?
C023 C011 C015 C025 172.9(9) . . . . ?
C023 C011 C015 C035 -2.9(15) . . . . ?
C023 C026 C030 C035 -1.6(17) . . . . ?
C025 C015 C035 C030 -178.2(11) . . . . ?
C025 N3A C021 C034 112.8(11) . . . . ?
C026 C030 C035 C015 4.8(19) . . . . ?
C027 C012 C2D O1A -175.8(8) . . . . ?
C027 C012 C2D C018 3.8(12) . . . . ?
C027 C012 C020 O14A 13.8(12) . . . . ?
C027 C012 C020 O4A -162.8(8) . . . . ?
C029 N2A C032 C039 111.4(9) . . . . ?
C029 C018 C022 C028 -176.4(9) . . . . ?
C032 N2A C029 C018 -178.3(8) . . . . ?
O20A Si1 C036 C039 170.2(8) . . . . ?
C035 C015 C025 N3A -175.9(10) . . . . ?
C036 Si1 O20A Si2 75.4(14) . . . . ?
C037 Si2 O20A Si1 -140.2(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2013-07-17
_olex2_submission_special_instructions 'No special instructions were received'
