# 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_cb218y
_database_code_depnum_ccdc_archive 'CCDC 1430309'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C37 Br8 F15 Fe N5 O), C7, 0.5(C6)'
_chemical_formula_sum            'C84 H19 Br16 F30 Fe2 N10 O2'
_chemical_formula_weight         3160.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020 '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'
N N -0.0031 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0053 0.0125 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2064 0.9930 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.8064 2.7887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.667(3)
_cell_length_b                   16.679(3)
_cell_length_c                   20.152(4)
_cell_angle_alpha                74.769(3)
_cell_angle_beta                 86.755(3)
_cell_angle_gamma                88.903(3)
_cell_volume                     4425.1(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      30.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_F_000             2982
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    9.471
_shelx_estimated_absorpt_T_min   0.230
_shelx_estimated_absorpt_T_max   0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.249
_exptl_absorpt_correction_T_max  0.433
_exptl_absorpt_process_details   'SADABS-2014/3 (sheldrick, 2014)'

_exptl_special_details           
;
The experimental crystals were easily broken, and did not take cutting well. 
This crystal was possibly too large, but was the best posssible crystal.
The crystal was cracked, and showed smearing of the reflections in the 
diffraction images. A mu*r=1.6 was applied in SADABS.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Advanced Light Source Beamline 11.3.1'
_diffrn_radiation_monochromator  silicon(111)
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            54540
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.473
_diffrn_reflns_theta_max         27.915
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             20937
_reflns_number_gt                13555
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Apex2 v2013.10-0 (Bruker, 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-2014

_refine_special_details          
;
 
All hydrogens were assigned geometrically and refined as riding, with 
U(H) = 1.2*U(C) for aromatic and secondary carbons and U(H) = 1.5*U(C)
 for terminal carbons.

There are large residual peaks near most of the bromine atom sites, probably
due to the high mosaicity and the fact that this crystal is cracked.  One Br
site was large enough to split, but this was not done, due to the fact that
it would not have afforded any useful information.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1010P)²+17.4823P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20937
_refine_ls_number_parameters     1282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.2084
_refine_ls_wR_factor_gt          0.1847
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.85389(7) 0.11678(5) 0.55624(5) 0.0411(2) Uani 1 1 d . . . . .
Br2 Br 0.85543(8) 0.32908(5) 0.49621(5) 0.0421(2) Uani 1 1 d . . . . .
Br3 Br 0.77262(8) 0.53312(5) 0.19482(5) 0.0420(2) Uani 1 1 d . . . . .
Br4 Br 0.76625(12) 0.47508(6) 0.04843(6) 0.0713(4) Uani 1 1 d . . . . .
Br5 Br 0.85749(8) 0.14358(6) -0.02210(5) 0.0442(2) Uani 1 1 d . . . . .
Br6 Br 0.90484(7) -0.04566(5) 0.07596(5) 0.0375(2) Uani 1 1 d . . . . .
Br7 Br 0.92721(8) -0.18293(5) 0.39616(5) 0.0434(2) Uani 1 1 d . . . . .
Br8 Br 0.89452(7) -0.07516(5) 0.51949(5) 0.0368(2) Uani 1 1 d . . . . .
Fe1 Fe 0.89217(8) 0.17803(6) 0.26187(6) 0.0272(2) Uani 1 1 d . . . . .
O1 O 1.0928(5) 0.2138(4) 0.2490(4) 0.0548(19) Uani 1 1 d . . . . .
N1 N 0.8554(5) 0.2009(4) 0.3474(4) 0.0310(15) Uani 1 1 d . . . . .
N2 N 0.8420(5) 0.2875(4) 0.2151(4) 0.0302(14) Uani 1 1 d . . . . .
N3 N 0.8735(5) 0.1320(4) 0.1850(4) 0.0318(15) Uani 1 1 d . . . . .
N4 N 0.8791(5) 0.0674(4) 0.3219(4) 0.0317(15) Uani 1 1 d . . . . .
N5 N 1.0105(5) 0.1964(4) 0.2546(4) 0.0329(15) Uani 1 1 d . . . . .
F1 F 1.0050(4) 0.4498(3) 0.3083(3) 0.0454(13) Uani 1 1 d . . . . .
F2 F 1.0027(5) 0.5874(4) 0.3569(3) 0.0651(18) Uani 1 1 d . . . . .
F3 F 0.8326(6) 0.6398(3) 0.4078(3) 0.069(2) Uani 1 1 d . . . . .
F4 F 0.6647(5) 0.5534(4) 0.4139(3) 0.0615(17) Uani 1 1 d . . . . .
F5 F 0.6669(4) 0.4133(3) 0.3686(3) 0.0464(13) Uani 1 1 d . . . . .
F6 F 1.0063(4) 0.3487(4) 0.0255(3) 0.0534(15) Uani 1 1 d . . . . .
F7 F 1.0105(6) 0.4288(4) -0.1101(3) 0.070(2) Uani 1 1 d . . . . .
F8 F 0.8491(6) 0.4276(4) -0.1828(3) 0.0678(19) Uani 1 1 d . . . . .
F9 F 0.6831(5) 0.3512(4) -0.1188(3) 0.0676(18) Uani 1 1 d . . . . .
F10 F 0.6796(4) 0.2724(3) 0.0166(3) 0.0491(14) Uani 1 1 d . . . . .
F11 F 1.0950(4) -0.0653(3) 0.2002(3) 0.0458(13) Uani 1 1 d . . . . .
F12 F 1.1355(5) -0.2189(4) 0.1832(3) 0.0626(18) Uani 1 1 d . . . . .
F13 F 0.9918(6) -0.3361(3) 0.2101(3) 0.070(2) Uani 1 1 d . . . . .
F14 F 0.8097(5) -0.3001(3) 0.2550(3) 0.0582(17) Uani 1 1 d . . . . .
F15 F 0.7682(4) -0.1469(3) 0.2677(3) 0.0458(13) Uani 1 1 d . . . . .
C1 C 0.8613(6) 0.1377(5) 0.4062(4) 0.0323(18) Uani 1 1 d . . . . .
C2 C 0.8578(6) 0.1722(5) 0.4630(4) 0.0336(18) Uani 1 1 d . . . . .
C3 C 0.8549(6) 0.2574(5) 0.4386(4) 0.0338(18) Uani 1 1 d . . . . .
C4 C 0.8503(6) 0.2766(5) 0.3644(4) 0.0307(17) Uani 1 1 d . . . . .
C5 C 0.8379(6) 0.3497(5) 0.3143(4) 0.0312(17) Uani 1 1 d . . . . .
C6 C 0.8308(6) 0.3539(5) 0.2443(4) 0.0308(17) Uani 1 1 d . . . . .
C7 C 0.8071(7) 0.4259(5) 0.1893(5) 0.0357(19) Uani 1 1 d . . . . .
C8 C 0.8079(7) 0.4028(5) 0.1294(4) 0.0359(19) Uani 1 1 d . . . . .
C9 C 0.8319(6) 0.3151(5) 0.1452(4) 0.0299(17) Uani 1 1 d . . . . .
C10 C 0.8434(6) 0.2645(5) 0.0991(4) 0.0320(18) Uani 1 1 d . . . . .
C11 C 0.8624(6) 0.1787(5) 0.1179(4) 0.0283(16) Uani 1 1 d . . . . .
C12 C 0.8712(6) 0.1243(5) 0.0728(4) 0.0301(17) Uani 1 1 d . . . . .
C13 C 0.8905(6) 0.0462(5) 0.1124(5) 0.0334(18) Uani 1 1 d . . . . .
C14 C 0.8923(6) 0.0503(4) 0.1834(4) 0.0265(16) Uani 1 1 d . . . . .
C15 C 0.9058(6) -0.0172(5) 0.2424(5) 0.0321(18) Uani 1 1 d . . . . .
C16 C 0.8973(6) -0.0091(5) 0.3090(4) 0.0307(17) Uani 1 1 d . . . . .
C17 C 0.9061(6) -0.0675(5) 0.3758(5) 0.0335(18) Uani 1 1 d . . . . .
C18 C 0.8915(6) -0.0259(5) 0.4250(4) 0.0341(18) Uani 1 1 d . . . . .
C19 C 0.8753(6) 0.0595(4) 0.3910(4) 0.0292(17) Uani 1 1 d . . . . .
C20 C 0.8358(7) 0.4285(5) 0.3375(4) 0.0344(19) Uani 1 1 d . . . . .
C21 C 0.9204(7) 0.4745(5) 0.3348(4) 0.038(2) Uani 1 1 d . . . . .
C22 C 0.9193(8) 0.5458(6) 0.3580(5) 0.046(2) Uani 1 1 d . . . . .
C23 C 0.8353(9) 0.5700(5) 0.3862(5) 0.049(3) Uani 1 1 d . . . . .
C24 C 0.7497(8) 0.5281(6) 0.3877(5) 0.048(3) Uani 1 1 d . . . . .
C25 C 0.7499(8) 0.4563(5) 0.3646(5) 0.041(2) Uani 1 1 d . . . . .
C26 C 0.8419(6) 0.3071(5) 0.0249(5) 0.0338(18) Uani 1 1 d . . . . .
C27 C 0.9258(8) 0.3490(5) -0.0095(5) 0.043(2) Uani 1 1 d . . . . .
C28 C 0.9293(9) 0.3895(6) -0.0792(5) 0.051(3) Uani 1 1 d . . . . .
C29 C 0.8467(9) 0.3899(6) -0.1149(5) 0.052(3) Uani 1 1 d . . . . .
C30 C 0.7626(8) 0.3508(6) -0.0819(5) 0.046(2) Uani 1 1 d . . . . .
C31 C 0.7604(7) 0.3108(6) -0.0142(5) 0.042(2) Uani 1 1 d . . . . .
C32 C 0.9305(7) -0.1015(5) 0.2334(4) 0.0341(19) Uani 1 1 d . . . . .
C33 C 1.0240(7) -0.1221(6) 0.2131(5) 0.041(2) Uani 1 1 d . . . . .
C34 C 1.0456(8) -0.2002(6) 0.2051(5) 0.047(2) Uani 1 1 d . . . . .
C35 C 0.9710(9) -0.2590(5) 0.2186(5) 0.052(3) Uani 1 1 d . . . . .
C36 C 0.8798(8) -0.2419(5) 0.2396(5) 0.047(2) Uani 1 1 d . . . . .
C37 C 0.8585(7) -0.1622(5) 0.2458(5) 0.041(2) Uani 1 1 d . . . . .
Br9 Br 0.59463(7) 0.18129(5) 0.42592(5) 0.0396(2) Uani 1 1 d . . . . .
Br10 Br 0.58348(7) 0.29671(5) 0.54557(5) 0.0421(2) Uani 1 1 d . . . . .
Br11 Br 0.61148(8) 0.16815(5) 0.86652(5) 0.0419(2) Uani 1 1 d . . . . .
Br12 Br 0.64901(8) -0.02037(6) 0.96738(5) 0.0482(3) Uani 1 1 d . . . . .
Br13 Br 0.75074(15) -0.35452(7) 0.90371(6) 0.0891(5) Uani 1 1 d . . . . .
Br14 Br 0.74128(8) -0.41763(5) 0.76053(5) 0.0433(2) Uani 1 1 d . . . . .
Br15 Br 0.66859(8) -0.22140(5) 0.45574(5) 0.0411(2) Uani 1 1 d . . . . .
Br16 Br 0.62461(7) -0.01359(5) 0.39221(5) 0.0391(2) Uani 1 1 d . . . . .
Fe2 Fe 0.68108(9) -0.05384(6) 0.68107(6) 0.0281(2) Uani 1 1 d . . . . .
O2 O 0.8834(5) -0.0356(4) 0.6825(4) 0.0461(16) Uani 1 1 d . . . . .
N6 N 0.6264(5) 0.0463(4) 0.6249(4) 0.0316(15) Uani 1 1 d . . . . .
N7 N 0.6482(5) -0.0120(4) 0.7600(4) 0.0288(14) Uani 1 1 d . . . . .
N8 N 0.6772(5) -0.1699(4) 0.7337(3) 0.0277(14) Uani 1 1 d . . . . .
N9 N 0.6518(5) -0.0886(4) 0.6011(4) 0.0312(15) Uani 1 1 d . . . . .
N10 N 0.8012(5) -0.0404(4) 0.6768(3) 0.0294(14) Uani 1 1 d . . . . .
F16 F 0.4323(4) 0.2053(3) 0.7218(3) 0.0478(14) Uani 1 1 d . . . . .
F17 F 0.4058(5) 0.3608(4) 0.7367(3) 0.0620(17) Uani 1 1 d . . . . .
F18 F 0.5633(5) 0.4603(3) 0.7288(3) 0.0648(18) Uani 1 1 d . . . . .
F19 F 0.7466(5) 0.4056(3) 0.7026(3) 0.0644(18) Uani 1 1 d . . . . .
F20 F 0.7724(4) 0.2489(3) 0.6887(3) 0.0461(13) Uani 1 1 d . . . . .
F21 F 0.8719(4) -0.1440(3) 0.8961(3) 0.0476(13) Uani 1 1 d . . . . .
F22 F 0.9132(4) -0.2090(4) 1.0300(3) 0.0557(16) Uani 1 1 d . . . . .
F23 F 0.7681(5) -0.2735(3) 1.1252(3) 0.0593(17) Uani 1 1 d . . . . .
F24 F 0.5818(5) -0.2798(4) 1.0867(3) 0.0562(15) Uani 1 1 d . . . . .
F25 F 0.5402(4) -0.2172(3) 0.9527(3) 0.0432(12) Uani 1 1 d . . . . .
F26 F 0.8803(4) -0.2810(3) 0.5998(3) 0.0435(12) Uani 1 1 d . . . . .
F27 F 0.9215(4) -0.4176(4) 0.5535(3) 0.0581(16) Uani 1 1 d . . . . .
F28 F 0.7769(5) -0.5209(3) 0.5444(3) 0.0624(18) Uani 1 1 d . . . . .
F29 F 0.5874(5) -0.4865(3) 0.5766(3) 0.0527(15) Uani 1 1 d . . . . .
F30 F 0.5446(4) -0.3500(3) 0.6217(3) 0.0391(11) Uani 1 1 d . . . . .
C38 C 0.5996(7) 0.1810(5) 0.5675(5) 0.0349(19) Uani 1 1 d . . . . .
C39 C 0.6159(6) 0.1239(5) 0.6353(4) 0.0310(17) Uani 1 1 d . . . . .
C40 C 0.6173(6) 0.1365(5) 0.6999(5) 0.0323(18) Uani 1 1 d . . . . .
C41 C 0.6336(5) 0.0711(4) 0.7602(4) 0.0260(16) Uani 1 1 d . . . . .
C42 C 0.6327(6) 0.0760(5) 0.8304(4) 0.0303(17) Uani 1 1 d . . . . .
C43 C 0.6510(6) -0.0013(5) 0.8717(4) 0.0323(17) Uani 1 1 d . . . . .
C44 C 0.6613(6) -0.0565(5) 0.8278(4) 0.0301(17) Uani 1 1 d . . . . .
C45 C 0.6829(6) -0.1423(4) 0.8474(4) 0.0287(16) Uani 1 1 d . . . . .
C46 C 0.6905(6) -0.1948(5) 0.8034(4) 0.0315(17) Uani 1 1 d . . . . .
C47 C 0.7137(7) -0.2827(5) 0.8209(4) 0.0345(19) Uani 1 1 d . . . . .
C48 C 0.7136(6) -0.3080(5) 0.7619(5) 0.0329(18) Uani 1 1 d . . . . .
C49 C 0.6923(6) -0.2373(5) 0.7055(4) 0.0293(16) Uani 1 1 d . . . . .
C50 C 0.6881(6) -0.2351(5) 0.6349(4) 0.0312(17) Uani 1 1 d . . . . .
C51 C 0.6688(6) -0.1636(5) 0.5848(4) 0.0301(17) Uani 1 1 d . . . . .
C52 C 0.6590(6) -0.1473(5) 0.5119(4) 0.0332(18) Uani 1 1 d . . . . .
C53 C 0.6384(6) -0.0640(5) 0.4851(5) 0.0342(18) Uani 1 1 d . . . . .
C54 C 0.6351(6) -0.0277(5) 0.5423(4) 0.0322(17) Uani 1 1 d . . . . .
C55 C 0.6220(6) 0.0513(5) 0.5555(4) 0.0321(18) Uani 1 1 d . . . . .
C56 C 0.6051(6) 0.1370(5) 0.5198(4) 0.0318(18) Uani 1 1 d . . . . .
C57 C 0.6042(7) 0.2230(5) 0.7069(4) 0.0356(19) Uani 1 1 d . . . . .
C58 C 0.5088(7) 0.2536(5) 0.7182(5) 0.039(2) Uani 1 1 d . . . . .
C59 C 0.4956(8) 0.3326(6) 0.7252(5) 0.048(2) Uani 1 1 d . . . . .
C60 C 0.5752(9) 0.3831(5) 0.7213(5) 0.049(3) Uani 1 1 d . . . . .
C61 C 0.6675(8) 0.3554(5) 0.7093(5) 0.044(2) Uani 1 1 d . . . . .
C62 C 0.6817(7) 0.2755(5) 0.7016(5) 0.0369(19) Uani 1 1 d . . . . .
C63 C 0.7034(6) -0.1790(5) 0.9211(4) 0.0312(17) Uani 1 1 d . . . . .
C64 C 0.7995(7) -0.1776(5) 0.9428(5) 0.038(2) Uani 1 1 d . . . . .
C65 C 0.8206(7) -0.2106(5) 1.0107(5) 0.042(2) Uani 1 1 d . . . . .
C66 C 0.7480(8) -0.2440(5) 1.0583(5) 0.047(2) Uani 1 1 d . . . . .
C67 C 0.6534(8) -0.2456(5) 1.0396(5) 0.044(2) Uani 1 1 d . . . . .
C68 C 0.6328(7) -0.2154(5) 0.9707(5) 0.0364(19) Uani 1 1 d . . . . .
C69 C 0.7117(6) -0.3125(5) 0.6123(4) 0.0320(17) Uani 1 1 d . . . . .
C70 C 0.8073(7) -0.3313(5) 0.5944(4) 0.0362(19) Uani 1 1 d . . . . .
C71 C 0.8293(7) -0.4006(6) 0.5711(5) 0.043(2) Uani 1 1 d . . . . .
C72 C 0.7537(8) -0.4527(5) 0.5668(5) 0.045(2) Uani 1 1 d . . . . .
C73 C 0.6599(7) -0.4352(5) 0.5830(5) 0.041(2) Uani 1 1 d . . . . .
C74 C 0.6382(6) -0.3654(5) 0.6053(4) 0.0325(18) Uani 1 1 d . . . . .
C1S C 0.6320(7) -0.0407(6) 0.1423(5) 0.049(2) Uani 1 1 d . . . . .
H1SA H 0.6427 -0.1003 0.1621 0.073 Uiso 1 1 calc R U . . .
H1SB H 0.5717 -0.0325 0.1171 0.073 Uiso 1 1 calc R U . . .
H1SC H 0.6876 -0.0177 0.1106 0.073 Uiso 1 1 calc R U . . .
C2S C 0.6225(8) 0.0034(6) 0.2000(6) 0.052(3) Uani 1 1 d . . . . .
H2SA H 0.5670 -0.0208 0.2324 0.063 Uiso 1 1 calc R U . . .
H2SB H 0.6829 -0.0060 0.2259 0.063 Uiso 1 1 calc R U . . .
C3S C 0.6058(7) 0.0958(6) 0.1729(6) 0.051(3) Uani 1 1 d . . . . .
H3SA H 0.6608 0.1190 0.1397 0.061 Uiso 1 1 calc R U . . .
H3SB H 0.5452 0.1044 0.1472 0.061 Uiso 1 1 calc R U . . .
C4S C 0.5970(7) 0.1435(6) 0.2255(6) 0.048(2) Uani 1 1 d . . . . .
H4SA H 0.6585 0.1363 0.2502 0.058 Uiso 1 1 calc R U . . .
H4SB H 0.5433 0.1193 0.2595 0.058 Uiso 1 1 calc R U . . .
C5S C 0.5778(8) 0.2341(7) 0.1983(6) 0.052(3) Uani 1 1 d . . . . .
H5SA H 0.5144 0.2416 0.1760 0.062 Uiso 1 1 calc R U . . .
H5SB H 0.6295 0.2580 0.1626 0.062 Uiso 1 1 calc R U . . .
C6S C 0.5746(7) 0.2830(6) 0.2538(5) 0.048(2) Uani 1 1 d . . . . .
H6SA H 0.6386 0.2769 0.2754 0.058 Uiso 1 1 calc R U . . .
H6SB H 0.5239 0.2585 0.2901 0.058 Uiso 1 1 calc R U . . .
C7S C 0.5522(9) 0.3768(7) 0.2251(6) 0.061(3) Uani 1 1 d . . . . .
H7SA H 0.5512 0.4041 0.2626 0.091 Uiso 1 1 calc R U . . .
H7SB H 0.6029 0.4020 0.1899 0.091 Uiso 1 1 calc R U . . .
H7SC H 0.4881 0.3836 0.2047 0.091 Uiso 1 1 calc R U . . .
C8S C 0.5094(15) -0.4285(14) 0.9514(11) 0.125(7) Uiso 1 1 d . . . . .
H8SA H 0.5166 -0.3777 0.9165 0.150 Uiso 1 1 calc R U . . .
C9S C 0.4764(14) -0.4927(13) 1.0663(11) 0.116(6) Uiso 1 1 d . . . . .
H9SA H 0.4607 -0.4901 1.1122 0.139 Uiso 1 1 calc R U . . .
C10S C 0.4864(10) -0.4271(9) 1.0165(8) 0.075(4) Uiso 1 1 d . . . . .
H10A H 0.4769 -0.3747 1.0262 0.090 Uiso 1 1 calc R U . . .


_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
Br1 C2 1.861(8) . ?
Br2 C3 1.873(8) . ?
Br3 C7 1.871(8) . ?
Br4 C8 1.867(8) . ?
Br5 C12 1.873(8) . ?
Br6 C13 1.867(8) . ?
Br7 C17 1.880(8) . ?
Br8 C18 1.868(9) . ?
Fe1 N5 1.643(8) . ?
Fe1 N1 1.900(7) . ?
Fe1 N4 1.928(6) . ?
Fe1 N3 1.931(7) . ?
Fe1 N2 1.952(7) . ?
O1 N5 1.158(9) . ?
N1 C1 1.367(10) . ?
N1 C4 1.392(10) . ?
N2 C9 1.377(11) . ?
N2 C6 1.387(10) . ?
N3 C11 1.388(10) . ?
N3 C14 1.390(9) . ?
N4 C19 1.360(11) . ?
N4 C16 1.382(9) . ?
F1 C21 1.349(10) . ?
F2 C22 1.341(12) . ?
F3 C23 1.346(9) . ?
F4 C24 1.354(11) . ?
F5 C25 1.341(11) . ?
F6 C27 1.341(12) . ?
F7 C28 1.335(12) . ?
F8 C29 1.347(11) . ?
F9 C30 1.349(12) . ?
F10 C31 1.325(11) . ?
F11 C33 1.336(11) . ?
F12 C34 1.341(11) . ?
F13 C35 1.365(9) . ?
F14 C36 1.342(11) . ?
F15 C37 1.329(11) . ?
C1 C2 1.409(12) . ?
C1 C19 1.424(10) . ?
C2 C3 1.376(11) . ?
C3 C4 1.449(12) . ?
C4 C5 1.378(11) . ?
C5 C6 1.404(12) . ?
C5 C20 1.506(10) . ?
C6 C7 1.449(11) . ?
C7 C8 1.358(12) . ?
C8 C9 1.448(10) . ?
C9 C10 1.410(11) . ?
C10 C11 1.404(10) . ?
C10 C26 1.480(12) . ?
C11 C12 1.443(11) . ?
C12 C13 1.366(11) . ?
C13 C14 1.452(12) . ?
C14 C15 1.425(11) . ?
C15 C16 1.383(12) . ?
C15 C32 1.494(10) . ?
C16 C17 1.449(12) . ?
C17 C18 1.357(12) . ?
C18 C19 1.428(10) . ?
C20 C25 1.389(12) . ?
C20 C21 1.391(13) . ?
C21 C22 1.387(12) . ?
C22 C23 1.353(15) . ?
C23 C24 1.370(15) . ?
C24 C25 1.394(12) . ?
C26 C31 1.391(13) . ?
C26 C27 1.403(13) . ?
C27 C28 1.387(14) . ?
C28 C29 1.372(16) . ?
C29 C30 1.381(15) . ?
C30 C31 1.350(13) . ?
C32 C33 1.384(13) . ?
C32 C37 1.390(12) . ?
C33 C34 1.379(12) . ?
C34 C35 1.394(16) . ?
C35 C36 1.342(15) . ?
C36 C37 1.392(11) . ?
Br9 C56 1.854(8) . ?
Br10 C38 1.875(7) . ?
Br11 C42 1.877(8) . ?
Br12 C43 1.868(8) . ?
Br13 C47 1.870(8) . ?
Br14 C48 1.867(8) . ?
Br15 C52 1.880(8) . ?
Br16 C53 1.858(9) . ?
Fe2 N10 1.655(7) . ?
Fe2 N9 1.915(7) . ?
Fe2 N6 1.919(6) . ?
Fe2 N7 1.926(7) . ?
Fe2 N8 1.947(6) . ?
O2 N10 1.143(9) . ?
N6 C39 1.369(9) . ?
N6 C55 1.382(11) . ?
N7 C44 1.392(10) . ?
N7 C41 1.398(9) . ?
N8 C46 1.377(11) . ?
N8 C49 1.394(9) . ?
N9 C54 1.370(10) . ?
N9 C51 1.385(9) . ?
F16 C58 1.319(11) . ?
F17 C59 1.336(11) . ?
F18 C60 1.340(9) . ?
F19 C61 1.359(11) . ?
F20 C62 1.343(10) . ?
F21 C64 1.348(11) . ?
F22 C65 1.348(11) . ?
F23 C66 1.350(11) . ?
F24 C67 1.348(11) . ?
F25 C68 1.340(10) . ?
F26 C70 1.343(10) . ?
F27 C71 1.334(10) . ?
F28 C72 1.356(9) . ?
F29 C73 1.353(11) . ?
F30 C74 1.340(10) . ?
C38 C56 1.352(12) . ?
C38 C39 1.471(12) . ?
C39 C40 1.374(12) . ?
C40 C41 1.428(11) . ?
C40 C57 1.491(10) . ?
C41 C42 1.439(11) . ?
C42 C43 1.365(11) . ?
C43 C44 1.435(11) . ?
C44 C45 1.410(10) . ?
C45 C46 1.401(11) . ?
C45 C63 1.490(11) . ?
C46 C47 1.449(10) . ?
C47 C48 1.362(12) . ?
C48 C49 1.446(11) . ?
C49 C50 1.418(11) . ?
C50 C51 1.377(11) . ?
C50 C69 1.501(11) . ?
C51 C52 1.437(12) . ?
C52 C53 1.382(11) . ?
C53 C54 1.435(12) . ?
C54 C55 1.418(11) . ?
C55 C56 1.442(10) . ?
C57 C62 1.370(12) . ?
C57 C58 1.420(12) . ?
C58 C59 1.369(12) . ?
C59 C60 1.375(15) . ?
C60 C61 1.367(15) . ?
C61 C62 1.389(12) . ?
C63 C68 1.375(12) . ?
C63 C64 1.411(12) . ?
C64 C65 1.378(13) . ?
C65 C66 1.360(15) . ?
C66 C67 1.370(15) . ?
C67 C68 1.390(12) . ?
C69 C74 1.386(12) . ?
C69 C70 1.389(12) . ?
C70 C71 1.379(11) . ?
C71 C72 1.383(15) . ?
C72 C73 1.351(14) . ?
C73 C74 1.377(11) . ?
C1S C2S 1.531(14) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.510(13) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.483(15) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.491(14) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.545(15) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.549(15) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C10S 1.34(2) . ?
C8S C9S 1.46(3) 2_647 ?
C8S H8SA 0.9500 . ?
C9S C10S 1.28(2) . ?
C9S C8S 1.46(3) 2_647 ?
C9S H9SA 0.9500 . ?
C10S H10A 0.9500 . ?

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
N5 Fe1 N1 102.1(3) . . ?
N5 Fe1 N4 104.8(3) . . ?
N1 Fe1 N4 78.6(3) . . ?
N5 Fe1 N3 102.4(3) . . ?
N1 Fe1 N3 154.5(3) . . ?
N4 Fe1 N3 88.4(3) . . ?
N5 Fe1 N2 100.5(3) . . ?
N1 Fe1 N2 88.7(3) . . ?
N4 Fe1 N2 153.5(3) . . ?
N3 Fe1 N2 93.7(3) . . ?
C1 N1 C4 109.4(7) . . ?
C1 N1 Fe1 118.2(5) . . ?
C4 N1 Fe1 129.5(5) . . ?
C9 N2 C6 109.3(6) . . ?
C9 N2 Fe1 124.6(5) . . ?
C6 N2 Fe1 124.9(6) . . ?
C11 N3 C14 107.8(6) . . ?
C11 N3 Fe1 124.7(5) . . ?
C14 N3 Fe1 125.9(6) . . ?
C19 N4 C16 110.0(7) . . ?
C19 N4 Fe1 117.3(5) . . ?
C16 N4 Fe1 130.5(6) . . ?
O1 N5 Fe1 176.4(6) . . ?
N1 C1 C2 108.5(7) . . ?
N1 C1 C19 111.4(7) . . ?
C2 C1 C19 139.9(8) . . ?
C3 C2 C1 108.2(7) . . ?
C3 C2 Br1 123.7(7) . . ?
C1 C2 Br1 128.1(6) . . ?
C2 C3 C4 107.4(7) . . ?
C2 C3 Br2 122.9(7) . . ?
C4 C3 Br2 129.6(6) . . ?
C5 C4 N1 120.5(7) . . ?
C5 C4 C3 133.0(7) . . ?
N1 C4 C3 106.4(7) . . ?
C4 C5 C6 123.7(7) . . ?
C4 C5 C20 116.6(7) . . ?
C6 C5 C20 119.6(7) . . ?
N2 C6 C5 125.5(7) . . ?
N2 C6 C7 106.8(7) . . ?
C5 C6 C7 127.7(7) . . ?
C8 C7 C6 108.6(7) . . ?
C8 C7 Br3 122.6(6) . . ?
C6 C7 Br3 128.7(6) . . ?
C7 C8 C9 107.4(7) . . ?
C7 C8 Br4 121.5(6) . . ?
C9 C8 Br4 130.6(6) . . ?
N2 C9 C10 124.3(7) . . ?
N2 C9 C8 107.8(7) . . ?
C10 C9 C8 127.8(8) . . ?
C11 C10 C9 125.3(8) . . ?
C11 C10 C26 117.9(7) . . ?
C9 C10 C26 116.6(7) . . ?
N3 C11 C10 124.2(7) . . ?
N3 C11 C12 108.8(6) . . ?
C10 C11 C12 127.0(8) . . ?
C13 C12 C11 107.5(7) . . ?
C13 C12 Br5 120.6(6) . . ?
C11 C12 Br5 131.9(6) . . ?
C12 C13 C14 107.8(7) . . ?
C12 C13 Br6 122.7(7) . . ?
C14 C13 Br6 129.5(6) . . ?
N3 C14 C15 124.9(7) . . ?
N3 C14 C13 108.1(7) . . ?
C15 C14 C13 127.0(7) . . ?
C16 C15 C14 123.2(7) . . ?
C16 C15 C32 117.2(7) . . ?
C14 C15 C32 119.6(7) . . ?
N4 C16 C15 121.0(7) . . ?
N4 C16 C17 105.9(7) . . ?
C15 C16 C17 133.0(7) . . ?
C18 C17 C16 108.4(7) . . ?
C18 C17 Br7 123.1(6) . . ?
C16 C17 Br7 128.5(6) . . ?
C17 C18 C19 107.6(7) . . ?
C17 C18 Br8 124.3(6) . . ?
C19 C18 Br8 128.1(6) . . ?
N4 C19 C1 111.6(7) . . ?
N4 C19 C18 108.0(7) . . ?
C1 C19 C18 140.2(8) . . ?
C25 C20 C21 117.7(8) . . ?
C25 C20 C5 121.1(8) . . ?
C21 C20 C5 121.2(7) . . ?
F1 C21 C22 119.4(8) . . ?
F1 C21 C20 119.3(7) . . ?
C22 C21 C20 121.3(9) . . ?
F2 C22 C23 120.0(9) . . ?
F2 C22 C21 120.0(9) . . ?
C23 C22 C21 119.8(9) . . ?
F3 C23 C22 120.5(10) . . ?
F3 C23 C24 118.6(10) . . ?
C22 C23 C24 120.7(8) . . ?
F4 C24 C23 121.0(9) . . ?
F4 C24 C25 119.0(10) . . ?
C23 C24 C25 119.9(9) . . ?
F5 C25 C20 119.5(8) . . ?
F5 C25 C24 120.1(8) . . ?
C20 C25 C24 120.5(9) . . ?
C31 C26 C27 116.3(9) . . ?
C31 C26 C10 124.1(8) . . ?
C27 C26 C10 119.6(8) . . ?
F6 C27 C28 118.4(9) . . ?
F6 C27 C26 119.2(8) . . ?
C28 C27 C26 122.4(10) . . ?
F7 C28 C29 121.0(9) . . ?
F7 C28 C27 120.6(10) . . ?
C29 C28 C27 118.3(10) . . ?
F8 C29 C28 119.3(10) . . ?
F8 C29 C30 120.3(11) . . ?
C28 C29 C30 120.4(9) . . ?
F9 C30 C31 120.4(10) . . ?
F9 C30 C29 118.9(9) . . ?
C31 C30 C29 120.7(10) . . ?
F10 C31 C30 120.1(9) . . ?
F10 C31 C26 118.0(8) . . ?
C30 C31 C26 121.9(10) . . ?
C33 C32 C37 118.0(8) . . ?
C33 C32 C15 122.1(8) . . ?
C37 C32 C15 120.0(8) . . ?
F11 C33 C34 118.8(9) . . ?
F11 C33 C32 119.8(8) . . ?
C34 C33 C32 121.3(9) . . ?
F12 C34 C33 121.1(10) . . ?
F12 C34 C35 120.5(9) . . ?
C33 C34 C35 118.4(9) . . ?
C36 C35 F13 119.3(10) . . ?
C36 C35 C34 122.0(8) . . ?
F13 C35 C34 118.6(10) . . ?
F14 C36 C35 121.4(8) . . ?
F14 C36 C37 119.7(9) . . ?
C35 C36 C37 118.9(9) . . ?
F15 C37 C32 120.7(7) . . ?
F15 C37 C36 117.9(8) . . ?
C32 C37 C36 121.3(9) . . ?
N10 Fe2 N9 106.5(3) . . ?
N10 Fe2 N6 106.7(3) . . ?
N9 Fe2 N6 78.8(3) . . ?
N10 Fe2 N7 98.5(3) . . ?
N9 Fe2 N7 154.3(3) . . ?
N6 Fe2 N7 88.1(3) . . ?
N10 Fe2 N8 98.3(3) . . ?
N9 Fe2 N8 88.6(3) . . ?
N6 Fe2 N8 154.3(3) . . ?
N7 Fe2 N8 94.1(3) . . ?
C39 N6 C55 109.7(7) . . ?
C39 N6 Fe2 130.8(6) . . ?
C55 N6 Fe2 116.7(5) . . ?
C44 N7 C41 107.1(6) . . ?
C44 N7 Fe2 124.2(5) . . ?
C41 N7 Fe2 126.7(5) . . ?
C46 N8 C49 109.5(6) . . ?
C46 N8 Fe2 122.8(5) . . ?
C49 N8 Fe2 124.7(5) . . ?
C54 N9 C51 109.5(7) . . ?
C54 N9 Fe2 117.3(5) . . ?
C51 N9 Fe2 130.8(6) . . ?
O2 N10 Fe2 171.5(7) . . ?
C56 C38 C39 108.5(7) . . ?
C56 C38 Br10 123.3(6) . . ?
C39 C38 Br10 128.0(6) . . ?
N6 C39 C40 121.7(7) . . ?
N6 C39 C38 106.4(7) . . ?
C40 C39 C38 131.9(7) . . ?
C39 C40 C41 122.9(7) . . ?
C39 C40 C57 118.3(7) . . ?
C41 C40 C57 118.7(7) . . ?
N7 C41 C40 124.0(7) . . ?
N7 C41 C42 107.9(6) . . ?
C40 C41 C42 128.0(7) . . ?
C43 C42 C41 108.7(7) . . ?
C43 C42 Br11 121.8(6) . . ?
C41 C42 Br11 129.6(6) . . ?
C42 C43 C44 106.9(7) . . ?
C42 C43 Br12 120.9(6) . . ?
C44 C43 Br12 132.0(6) . . ?
N7 C44 C45 123.5(7) . . ?
N7 C44 C43 109.3(7) . . ?
C45 C44 C43 127.2(7) . . ?
C46 C45 C44 125.7(7) . . ?
C46 C45 C63 117.5(7) . . ?
C44 C45 C63 116.7(7) . . ?
N8 C46 C45 124.6(7) . . ?
N8 C46 C47 107.6(7) . . ?
C45 C46 C47 127.7(8) . . ?
C48 C47 C46 107.5(7) . . ?
C48 C47 Br13 121.4(6) . . ?
C46 C47 Br13 130.8(6) . . ?
C47 C48 C49 108.8(7) . . ?
C47 C48 Br14 122.1(6) . . ?
C49 C48 Br14 129.1(6) . . ?
N8 C49 C50 125.8(7) . . ?
N8 C49 C48 106.5(7) . . ?
C50 C49 C48 127.7(7) . . ?
C51 C50 C49 122.9(7) . . ?
C51 C50 C69 117.8(7) . . ?
C49 C50 C69 119.1(7) . . ?
C50 C51 N9 121.3(7) . . ?
C50 C51 C52 132.4(7) . . ?
N9 C51 C52 106.3(7) . . ?
C53 C52 C51 109.3(7) . . ?
C53 C52 Br15 121.5(7) . . ?
C51 C52 Br15 129.2(6) . . ?
C52 C53 C54 106.0(7) . . ?
C52 C53 Br16 124.5(6) . . ?
C54 C53 Br16 129.4(6) . . ?
N9 C54 C55 111.9(7) . . ?
N9 C54 C53 108.9(7) . . ?
C55 C54 C53 139.2(8) . . ?
N6 C55 C54 111.4(7) . . ?
N6 C55 C56 108.1(7) . . ?
C54 C55 C56 140.5(8) . . ?
C38 C56 C55 107.3(7) . . ?
C38 C56 Br9 125.3(6) . . ?
C55 C56 Br9 127.4(6) . . ?
C62 C57 C58 117.9(8) . . ?
C62 C57 C40 122.2(8) . . ?
C58 C57 C40 119.9(8) . . ?
F16 C58 C59 119.9(8) . . ?
F16 C58 C57 119.4(7) . . ?
C59 C58 C57 120.7(9) . . ?
F17 C59 C58 120.4(10) . . ?
F17 C59 C60 119.5(8) . . ?
C58 C59 C60 120.0(9) . . ?
F18 C60 C61 119.1(9) . . ?
F18 C60 C59 120.6(10) . . ?
C61 C60 C59 120.3(8) . . ?
F19 C61 C60 121.1(8) . . ?
F19 C61 C62 118.7(9) . . ?
C60 C61 C62 120.2(9) . . ?
F20 C62 C57 119.0(7) . . ?
F20 C62 C61 120.0(8) . . ?
C57 C62 C61 121.0(9) . . ?
C68 C63 C64 116.7(8) . . ?
C68 C63 C45 123.5(8) . . ?
C64 C63 C45 119.8(8) . . ?
F21 C64 C65 119.7(8) . . ?
F21 C64 C63 119.2(8) . . ?
C65 C64 C63 121.1(9) . . ?
F22 C65 C66 119.9(9) . . ?
F22 C65 C64 120.0(9) . . ?
C66 C65 C64 120.2(9) . . ?
F23 C66 C65 120.1(10) . . ?
F23 C66 C67 119.2(10) . . ?
C65 C66 C67 120.6(9) . . ?
F24 C67 C66 120.6(9) . . ?
F24 C67 C68 120.1(10) . . ?
C66 C67 C68 119.2(9) . . ?
F25 C68 C63 118.9(8) . . ?
F25 C68 C67 118.9(8) . . ?
C63 C68 C67 122.1(9) . . ?
C74 C69 C70 117.7(7) . . ?
C74 C69 C50 121.1(7) . . ?
C70 C69 C50 121.1(8) . . ?
F26 C70 C71 119.1(8) . . ?
F26 C70 C69 119.4(7) . . ?
C71 C70 C69 121.5(9) . . ?
F27 C71 C70 120.9(9) . . ?
F27 C71 C72 120.5(8) . . ?
C70 C71 C72 118.5(8) . . ?
C73 C72 F28 121.2(10) . . ?
C73 C72 C71 121.2(8) . . ?
F28 C72 C71 117.6(9) . . ?
C72 C73 F29 119.7(8) . . ?
C72 C73 C74 120.0(9) . . ?
F29 C73 C74 120.3(8) . . ?
F30 C74 C73 118.8(8) . . ?
F30 C74 C69 120.2(7) . . ?
C73 C74 C69 121.0(8) . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S C2S C1S 112.2(9) . . ?
C3S C2S H2SA 109.2 . . ?
C1S C2S H2SA 109.2 . . ?
C3S C2S H2SB 109.2 . . ?
C1S C2S H2SB 109.2 . . ?
H2SA C2S H2SB 107.9 . . ?
C4S C3S C2S 115.7(9) . . ?
C4S C3S H3SA 108.4 . . ?
C2S C3S H3SA 108.4 . . ?
C4S C3S H3SB 108.4 . . ?
C2S C3S H3SB 108.4 . . ?
H3SA C3S H3SB 107.4 . . ?
C3S C4S C5S 115.2(9) . . ?
C3S C4S H4SA 108.5 . . ?
C5S C4S H4SA 108.5 . . ?
C3S C4S H4SB 108.5 . . ?
C5S C4S H4SB 108.5 . . ?
H4SA C4S H4SB 107.5 . . ?
C4S C5S C6S 114.1(9) . . ?
C4S C5S H5SA 108.7 . . ?
C6S C5S H5SA 108.7 . . ?
C4S C5S H5SB 108.7 . . ?
C6S C5S H5SB 108.7 . . ?
H5SA C5S H5SB 107.6 . . ?
C5S C6S C7S 113.5(9) . . ?
C5S C6S H6SA 108.9 . . ?
C7S C6S H6SA 108.9 . . ?
C5S C6S H6SB 108.9 . . ?
C7S C6S H6SB 108.9 . . ?
H6SA C6S H6SB 107.7 . . ?
C6S C7S H7SA 109.5 . . ?
C6S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C6S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C10S C8S C9S 120(2) . 2_647 ?
C10S C8S H8SA 119.9 . . ?
C9S C8S H8SA 119.9 2_647 . ?
C10S C9S C8S 116(2) . 2_647 ?
C10S C9S H9SA 121.9 . . ?
C8S C9S H9SA 121.9 2_647 . ?
C9S C10S C8S 123.5(18) . . ?
C9S C10S H10A 118.3 . . ?
C8S C10S H10A 118.3 . . ?

_refine_diff_density_max         4.537
_refine_diff_density_min         -3.374
_refine_diff_density_rms         0.197

_shelxl_version_number           2014-3

