# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_c1
_database_code_depnum_ccdc_archive 'CCDC 1531607'
loop_
_audit_author_name
_audit_author_address
'Paul Plieger'
;Massey University
New Zealand
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-07-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CRYSS02_c1                  
;
PROBLEM: The value of _exptl_crystal_size_max is > 1.0
RESPONSE: PDF should have cut it
;
_vrf_PLAT910_c1                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: Noted
;
# Added during the CSD deposition process: Wednesday 03 July 2019 02:47 AM
# end Validation Reply Form

_audit_creation_date             2019-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H68 B2 F2 Fe2 N8 O14, 4(C H4 O), 2(B F4)'
_chemical_formula_sum            'C56 H84 B4 F10 Fe2 N8 O18'
_chemical_formula_weight         1502.25
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.292(5)
_cell_length_b                   12.325(3)
_cell_length_c                   15.431(5)
_cell_angle_alpha                73.437(5)
_cell_angle_beta                 71.084(3)
_cell_angle_gamma                67.319(5)
_cell_volume                     1679.5(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    14422
_cell_measurement_temperature    152
_cell_measurement_theta_max      71.7
_cell_measurement_theta_min      6.7
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.352
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             782
_exptl_crystal_size_max          1.01
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.35
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23554
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         72.048
_diffrn_reflns_theta_min         6.693
_diffrn_ambient_temperature      152.0
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device       
;
Crystal Goniometer
;
_diffrn_measurement_device_type  
;
Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5713
_reflns_number_total             6229
_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       
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_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    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         6229
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+1.9589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1403
_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) groups
2. Restrained distances
 F4-B1B \\sim F4'-B1B \\sim F3B-B1B \\sim F1-B1B \\sim F1'-B1B \\sim F2-B1B
 with sigma of 0.02
 F4-B1A \\sim F1-B1A \\sim F3B-B1B \\sim F4'-B1B \\sim F1'-B1B \\sim F2-B1B
\\sim F2-B1A \\sim F3A-B1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(B1B) = Uanis(B1A)
4. Others
 Sof(B1B)=Sof(F1')=Sof(F3B)=Sof(F4')=1-FVAR(1)
 Sof(F1)=Sof(F4)=Sof(F3A)=Sof(B1A)=FVAR(1)
5.a Rotating group:
 421(HA,HB,HC), C411(H41A,H41B,H41C)
5.b Secondary CH2 refined with riding coordinates:
 C621(H62A,H62B), C627(H62C,H62D), C626(H62E,H62F), C624(H62G,H62H), C623(H62I,
 H62J), C611(H61A,H61B), C613(H61C,H61D), C614(H61E,H61F), C616(H61G,H61H),
 C617(H61I,H61J)
5.c Aromatic/amide H refined with riding coordinates:
 C52(H52), C32(H32), C221(H221), C15(H15), C31(H31), C211(H211)
5.d Idealised Me refined as rotating group:
 C702(H70A,H70B,H70C), C701(H70D,H70E,H70F)
5.e Idealised tetrahedral OH refined as rotating group:
 O701(H701)
;
_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
C12 C 0.3640(3) 0.3675(3) 0.49883(18) 0.0271(6) Uani 1 1 d . . . . .
C62 C 0.3535(3) 0.4455(3) 0.55308(19) 0.0284(6) Uani 1 1 d . . . . .
C52 C 0.2588(3) 0.5624(3) 0.5431(2) 0.0313(6) Uani 1 1 d . . . . .
H52 H 0.253019 0.613915 0.580661 0.038 Uiso 1 1 calc R . . . .
C42 C 0.1719(3) 0.6061(3) 0.4792(2) 0.0329(7) Uani 1 1 d . . . . .
C32 C 0.1777(3) 0.5265(3) 0.4290(2) 0.0298(6) Uani 1 1 d . . . . .
H32 H 0.117033 0.553457 0.386923 0.036 Uiso 1 1 calc R . . . .
C22 C 0.2705(3) 0.4072(3) 0.43827(19) 0.0270(6) Uani 1 1 d . . . . .
421 C 0.0802(4) 0.7359(3) 0.4626(3) 0.0454(8) Uani 1 1 d . . . . .
HA H 0.140202 0.787548 0.448660 0.068 Uiso 1 1 d GR . . . .
HB H 0.037412 0.752887 0.409580 0.068 Uiso 1 1 d GR . . . .
HC H 0.001283 0.754378 0.518510 0.068 Uiso 1 1 d GR . . . .
C221 C 0.2635(3) 0.3295(3) 0.38624(18) 0.0270(6) Uani 1 1 d . . . . .
H221 H 0.200754 0.362035 0.345081 0.032 Uiso 1 1 calc R . . . .
C621 C 0.4532(3) 0.4035(3) 0.61721(19) 0.0317(6) Uani 1 1 d . . . . .
H62A H 0.465150 0.474022 0.628301 0.038 Uiso 1 1 calc R . . . .
H62B H 0.549745 0.353922 0.586273 0.038 Uiso 1 1 calc R . . . .
C627 C 0.5136(3) 0.2840(3) 0.7635(2) 0.0369(7) Uani 1 1 d . . . . .
H62C H 0.538539 0.350927 0.769785 0.044 Uiso 1 1 calc R . . . .
H62D H 0.602361 0.229352 0.729494 0.044 Uiso 1 1 calc R . . . .
C626 C 0.4601(4) 0.2177(3) 0.8588(2) 0.0443(8) Uani 1 1 d . . . . .
H62E H 0.440865 0.147992 0.852393 0.053 Uiso 1 1 calc R . . . .
H62F H 0.536070 0.187651 0.893979 0.053 Uiso 1 1 calc R . . . .
C624 C 0.2182(4) 0.3322(4) 0.8612(2) 0.0500(9) Uani 1 1 d . . . . .
H62G H 0.127288 0.381502 0.897933 0.060 Uiso 1 1 calc R . . . .
H62H H 0.200513 0.261642 0.854922 0.060 Uiso 1 1 calc R . . . .
C623 C 0.2590(3) 0.4046(3) 0.7655(2) 0.0415(8) Uani 1 1 d . . . . .
H62I H 0.181096 0.428418 0.732849 0.050 Uiso 1 1 calc R . . . .
H62J H 0.270027 0.478202 0.771679 0.050 Uiso 1 1 calc R . . . .
C11 C 0.7380(3) 0.2116(3) 0.28204(19) 0.0266(6) Uani 1 1 d . . . . .
C61 C 0.7462(3) 0.2864(3) 0.19366(19) 0.0286(6) Uani 1 1 d . . . . .
C15 C 0.8630(3) 0.3280(3) 0.1508(2) 0.0326(6) Uani 1 1 d . . . . .
H15 H 0.866763 0.377228 0.090728 0.039 Uiso 1 1 calc R . . . .
C41 C 0.9756(3) 0.2997(3) 0.1934(2) 0.0342(7) Uani 1 1 d . . . . .
C31 C 0.9689(3) 0.2254(3) 0.2795(2) 0.0330(7) Uani 1 1 d . . . . .
H31 H 1.045406 0.203971 0.309169 0.040 Uiso 1 1 calc R . . . .
C21 C 0.8526(3) 0.1804(3) 0.32486(19) 0.0266(6) Uani 1 1 d . . . . .
C411 C 1.1020(4) 0.3466(4) 0.1451(3) 0.0483(9) Uani 1 1 d . . . . .
H41A H 1.066568 0.434319 0.126574 0.072 Uiso 1 1 d GR . . . .
H41B H 1.165758 0.325149 0.187315 0.072 Uiso 1 1 d GR . . . .
H41C H 1.158559 0.311278 0.088885 0.072 Uiso 1 1 d GR . . . .
C211 C 0.8575(3) 0.0970(3) 0.41268(19) 0.0284(6) Uani 1 1 d . . . . .
H211 H 0.945744 0.064558 0.432146 0.034 Uiso 1 1 calc R . . . .
C611 C 0.6269(3) 0.3170(3) 0.1462(2) 0.0333(7) Uani 1 1 d . . . . .
H61A H 0.649332 0.365623 0.083436 0.040 Uiso 1 1 calc R . . . .
H61B H 0.534231 0.364644 0.182688 0.040 Uiso 1 1 calc R . . . .
C613 C 0.7486(3) 0.1284(3) 0.0819(2) 0.0369(7) Uani 1 1 d . . . . .
H61C H 0.829581 0.106781 0.111541 0.044 Uiso 1 1 calc R . . . .
H61D H 0.773812 0.174070 0.018358 0.044 Uiso 1 1 calc R . . . .
C614 C 0.7270(4) 0.0160(3) 0.0766(2) 0.0431(8) Uani 1 1 d . . . . .
H61E H 0.816706 -0.032707 0.038470 0.052 Uiso 1 1 calc R . . . .
H61F H 0.708411 -0.032055 0.140021 0.052 Uiso 1 1 calc R . . . .
C616 C 0.4773(4) 0.1123(4) 0.0912(2) 0.0452(8) Uani 1 1 d . . . . .
H61G H 0.456925 0.065361 0.154894 0.054 Uiso 1 1 calc R . . . .
H61H H 0.395566 0.129065 0.063567 0.054 Uiso 1 1 calc R . . . .
C617 C 0.4878(3) 0.2289(3) 0.0966(2) 0.0411(8) Uani 1 1 d . . . . .
H61I H 0.502956 0.278188 0.033456 0.049 Uiso 1 1 calc R . . . .
H61J H 0.396390 0.274002 0.135804 0.049 Uiso 1 1 calc R . . . .
C702 C 0.1853(4) 0.1782(4) 0.6696(3) 0.0478(9) Uani 1 1 d . . . . .
H70A H 0.104325 0.235931 0.704432 0.072 Uiso 1 1 calc GR . . . .
H70B H 0.161769 0.104836 0.680369 0.072 Uiso 1 1 calc GR . . . .
H70C H 0.202068 0.212535 0.602917 0.072 Uiso 1 1 calc GR . . . .
C701 C 0.8765(7) 0.0266(6) 0.8265(4) 0.0893(16) Uani 1 1 d . . . . .
H70D H 0.915375 -0.060901 0.836264 0.134 Uiso 1 1 calc GR . . . .
H70E H 0.890507 0.059105 0.759538 0.134 Uiso 1 1 calc GR . . . .
H70F H 0.772698 0.051715 0.856881 0.134 Uiso 1 1 calc GR . . . .
B224 B 0.3570(4) 0.0285(3) 0.3844(2) 0.0296(7) Uani 1 1 d . . . . .
B1B B 0.7757(16) 0.3966(11) 0.8541(11) 0.0525(17) Uani 0.409(18) 1 d D . P A 2
N212 N 0.7482(2) 0.0651(2) 0.46523(16) 0.0276(5) Uani 1 1 d . . . . .
N612 N 0.6123(3) 0.2036(2) 0.13772(17) 0.0317(6) Uani 1 1 d . . . . .
N222 N 0.3394(2) 0.2181(2) 0.39384(15) 0.0254(5) Uani 1 1 d . . . . .
N622 N 0.3992(3) 0.3317(2) 0.70984(16) 0.0301(5) Uani 1 1 d . . . . .
O11 O 0.6279(2) 0.16874(19) 0.31881(13) 0.0313(5) Uani 1 1 d . . . . .
O615 O 0.6079(3) 0.0438(2) 0.03646(15) 0.0432(6) Uani 1 1 d . . . . .
O12 O 0.4631(2) 0.25792(17) 0.50634(13) 0.0282(4) Uani 1 1 d . . . . .
O625 O 0.3307(3) 0.2933(3) 0.90920(16) 0.0564(7) Uani 1 1 d . . . . .
O223 O 0.3214(2) 0.15672(17) 0.33785(13) 0.0292(4) Uani 1 1 d . . . . .
O225 O 0.2226(2) 0.01746(19) 0.45570(13) 0.0317(5) Uani 1 1 d . . . . .
F226 F 0.38361(19) -0.03622(16) 0.31519(11) 0.0355(4) Uani 1 1 d . . . . .
O13 O 0.5220(2) 0.00845(17) 0.57419(12) 0.0257(4) Uani 1 1 d . . . . .
O702 O 0.3116(2) 0.1512(2) 0.69989(15) 0.0367(5) Uani 1 1 d . . . . .
O701 O 0.9507(4) 0.0703(4) 0.8654(3) 0.0872(11) Uani 1 1 d . . . . .
H701 H 0.984859 0.120449 0.824547 0.131 Uiso 1 1 calc GR . . . .
F1 F 0.7817(11) 0.3059(6) 0.8198(11) 0.101(4) Uani 0.591(18) 1 d D . P A 1
F1' F 0.704(3) 0.3189(16) 0.8759(11) 0.132(7) Uani 0.409(18) 1 d D . P A 2
F2 F 0.7005(4) 0.4989(3) 0.8105(3) 0.1180(13) Uani 1 1 d D . . . .
F3B F 0.9156(14) 0.352(2) 0.8117(18) 0.166(8) Uani 0.409(18) 1 d D . P A 2
F4 F 0.8306(14) 0.3730(13) 0.9232(7) 0.111(4) Uani 0.591(18) 1 d D . P A 1
F4' F 0.754(3) 0.434(2) 0.9308(10) 0.146(9) Uani 0.409(18) 1 d D . P A 2
Fe1 Fe 0.52905(4) 0.12121(4) 0.44845(3) 0.02409(15) Uani 1 1 d . . . . .
F3A F 0.9200(7) 0.4197(9) 0.7765(4) 0.074(2) Uani 0.591(18) 1 d D . P A 1
B1A B 0.7999(11) 0.3993(8) 0.8402(7) 0.0525(17) Uani 0.591(18) 1 d D . P A 1
H702 H 0.379(4) 0.107(4) 0.668(3) 0.045(11) Uiso 1 1 d . . . . .
H622 H 0.379(4) 0.269(3) 0.698(2) 0.040(9) Uiso 1 1 d . . . . .
H612 H 0.592(4) 0.161(3) 0.198(3) 0.038(9) 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
C12 C62 1.399(4) . ?
C12 C22 1.414(4) . ?
C12 O12 1.343(3) . ?
C62 C52 1.391(4) . ?
C62 C621 1.502(4) . ?
C52 H52 0.9500 . ?
C52 C42 1.399(4) . ?
C42 C32 1.388(4) . ?
C42 421 1.508(4) . ?
C32 H32 0.9500 . ?
C32 C22 1.407(4) . ?
C22 C221 1.447(4) . ?
421 HA 0.9858 . ?
421 HB 0.9856 . ?
421 HC 0.9855 . ?
C221 H221 0.9500 . ?
C221 N222 1.285(4) . ?
C621 H62A 0.9900 . ?
C621 H62B 0.9900 . ?
C621 N622 1.509(3) . ?
C627 H62C 0.9900 . ?
C627 H62D 0.9900 . ?
C627 C626 1.507(4) . ?
C627 N622 1.497(4) . ?
C626 H62E 0.9900 . ?
C626 H62F 0.9900 . ?
C626 O625 1.425(4) . ?
C624 H62G 0.9900 . ?
C624 H62H 0.9900 . ?
C624 C623 1.512(5) . ?
C624 O625 1.431(4) . ?
C623 H62I 0.9900 . ?
C623 H62J 0.9900 . ?
C623 N622 1.504(4) . ?
C11 C61 1.409(4) . ?
C11 C21 1.408(4) . ?
C11 O11 1.327(3) . ?
C61 C15 1.383(4) . ?
C61 C611 1.502(4) . ?
C15 H15 0.9500 . ?
C15 C41 1.395(4) . ?
C41 C31 1.381(4) . ?
C41 C411 1.512(4) . ?
C31 H31 0.9500 . ?
C31 C21 1.407(4) . ?
C21 C211 1.451(4) . ?
C411 H41A 0.9853 . ?
C411 H41B 0.9853 . ?
C411 H41C 0.9866 . ?
C211 H211 0.9500 . ?
C211 N212 1.283(4) . ?
C611 H61A 0.9900 . ?
C611 H61B 0.9900 . ?
C611 N612 1.507(4) . ?
C613 H61C 0.9900 . ?
C613 H61D 0.9900 . ?
C613 C614 1.513(5) . ?
C613 N612 1.496(4) . ?
C614 H61E 0.9900 . ?
C614 H61F 0.9900 . ?
C614 O615 1.432(4) . ?
C616 H61G 0.9900 . ?
C616 H61H 0.9900 . ?
C616 C617 1.509(5) . ?
C616 O615 1.424(4) . ?
C617 H61I 0.9900 . ?
C617 H61J 0.9900 . ?
C617 N612 1.499(4) . ?
C702 H70A 0.9800 . ?
C702 H70B 0.9800 . ?
C702 H70C 0.9800 . ?
C702 O702 1.411(4) . ?
C701 H70D 0.9800 . ?
C701 H70E 0.9800 . ?
C701 H70F 0.9800 . ?
C701 O701 1.425(7) . ?
B224 O223 1.492(4) . ?
B224 O225 1.489(4) . ?
B224 F226 1.406(4) . ?
B224 O13 1.443(4) 2_656 ?
B1B F1' 1.329(12) . ?
B1B F2 1.320(12) . ?
B1B F3B 1.337(12) . ?
B1B F4' 1.314(13) . ?
N212 O225 1.382(3) 2_656 ?
N212 Fe1 2.169(3) . ?
N612 H612 0.93(4) . ?
N222 O223 1.392(3) . ?
N222 Fe1 2.154(2) . ?
N622 H622 0.94(4) . ?
O11 Fe1 1.963(2) . ?
O12 Fe1 1.918(2) . ?
O13 Fe1 2.009(2) 2_656 ?
O13 Fe1 2.0373(19) . ?
O702 H702 0.82(4) . ?
O701 H701 0.8400 . ?
F1 B1A 1.367(10) . ?
F2 B1A 1.334(9) . ?
F4 B1A 1.338(9) . ?
F3A B1A 1.366(10) . ?

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
C62 C12 C22 118.8(3) . . ?
O12 C12 C62 118.5(2) . . ?
O12 C12 C22 122.7(3) . . ?
C12 C62 C621 118.8(3) . . ?
C52 C62 C12 120.3(3) . . ?
C52 C62 C621 120.8(3) . . ?
C62 C52 H52 119.0 . . ?
C62 C52 C42 121.9(3) . . ?
C42 C52 H52 119.0 . . ?
C52 C42 421 121.4(3) . . ?
C32 C42 C52 117.4(3) . . ?
C32 C42 421 121.2(3) . . ?
C42 C32 H32 118.9 . . ?
C42 C32 C22 122.3(3) . . ?
C22 C32 H32 118.9 . . ?
C12 C22 C221 122.8(3) . . ?
C32 C22 C12 119.1(3) . . ?
C32 C22 C221 118.1(2) . . ?
C42 421 HA 110.0 . . ?
C42 421 HB 110.1 . . ?
C42 421 HC 109.9 . . ?
HA 421 HB 109.0 . . ?
HA 421 HC 108.9 . . ?
HB 421 HC 108.9 . . ?
C22 C221 H221 118.9 . . ?
N222 C221 C22 122.2(2) . . ?
N222 C221 H221 118.9 . . ?
C62 C621 H62A 108.9 . . ?
C62 C621 H62B 108.9 . . ?
C62 C621 N622 113.4(2) . . ?
H62A C621 H62B 107.7 . . ?
N622 C621 H62A 108.9 . . ?
N622 C621 H62B 108.9 . . ?
H62C C627 H62D 108.1 . . ?
C626 C627 H62C 109.6 . . ?
C626 C627 H62D 109.6 . . ?
N622 C627 H62C 109.6 . . ?
N622 C627 H62D 109.6 . . ?
N622 C627 C626 110.2(3) . . ?
C627 C626 H62E 109.4 . . ?
C627 C626 H62F 109.4 . . ?
H62E C626 H62F 108.0 . . ?
O625 C626 C627 111.1(3) . . ?
O625 C626 H62E 109.4 . . ?
O625 C626 H62F 109.4 . . ?
H62G C624 H62H 108.0 . . ?
C623 C624 H62G 109.4 . . ?
C623 C624 H62H 109.4 . . ?
O625 C624 H62G 109.4 . . ?
O625 C624 H62H 109.4 . . ?
O625 C624 C623 111.0(3) . . ?
C624 C623 H62I 109.7 . . ?
C624 C623 H62J 109.7 . . ?
H62I C623 H62J 108.2 . . ?
N622 C623 C624 110.0(3) . . ?
N622 C623 H62I 109.7 . . ?
N622 C623 H62J 109.7 . . ?
C21 C11 C61 118.0(2) . . ?
O11 C11 C61 118.9(2) . . ?
O11 C11 C21 123.0(2) . . ?
C11 C61 C611 118.3(2) . . ?
C15 C61 C11 120.8(3) . . ?
C15 C61 C611 120.9(3) . . ?
C61 C15 H15 119.1 . . ?
C61 C15 C41 121.8(3) . . ?
C41 C15 H15 119.1 . . ?
C15 C41 C411 120.7(3) . . ?
C31 C41 C15 117.7(3) . . ?
C31 C41 C411 121.6(3) . . ?
C41 C31 H31 118.9 . . ?
C41 C31 C21 122.1(3) . . ?
C21 C31 H31 118.9 . . ?
C11 C21 C211 121.3(2) . . ?
C31 C21 C11 119.7(3) . . ?
C31 C21 C211 118.9(2) . . ?
C41 C411 H41A 110.2 . . ?
C41 C411 H41B 110.0 . . ?
C41 C411 H41C 109.9 . . ?
H41A C411 H41B 109.0 . . ?
H41A C411 H41C 108.9 . . ?
H41B C411 H41C 108.9 . . ?
C21 C211 H211 118.5 . . ?
N212 C211 C21 122.9(2) . . ?
N212 C211 H211 118.5 . . ?
C61 C611 H61A 109.8 . . ?
C61 C611 H61B 109.8 . . ?
C61 C611 N612 109.5(2) . . ?
H61A C611 H61B 108.2 . . ?
N612 C611 H61A 109.8 . . ?
N612 C611 H61B 109.8 . . ?
H61C C613 H61D 108.2 . . ?
C614 C613 H61C 109.7 . . ?
C614 C613 H61D 109.7 . . ?
N612 C613 H61C 109.7 . . ?
N612 C613 H61D 109.7 . . ?
N612 C613 C614 109.6(3) . . ?
C613 C614 H61E 109.4 . . ?
C613 C614 H61F 109.4 . . ?
H61E C614 H61F 108.0 . . ?
O615 C614 C613 111.3(3) . . ?
O615 C614 H61E 109.4 . . ?
O615 C614 H61F 109.4 . . ?
H61G C616 H61H 108.0 . . ?
C617 C616 H61G 109.3 . . ?
C617 C616 H61H 109.3 . . ?
O615 C616 H61G 109.3 . . ?
O615 C616 H61H 109.3 . . ?
O615 C616 C617 111.5(3) . . ?
C616 C617 H61I 109.8 . . ?
C616 C617 H61J 109.8 . . ?
H61I C617 H61J 108.2 . . ?
N612 C617 C616 109.4(3) . . ?
N612 C617 H61I 109.8 . . ?
N612 C617 H61J 109.8 . . ?
H70A C702 H70B 109.5 . . ?
H70A C702 H70C 109.5 . . ?
H70B C702 H70C 109.5 . . ?
O702 C702 H70A 109.5 . . ?
O702 C702 H70B 109.5 . . ?
O702 C702 H70C 109.5 . . ?
H70D C701 H70E 109.5 . . ?
H70D C701 H70F 109.5 . . ?
H70E C701 H70F 109.5 . . ?
O701 C701 H70D 109.5 . . ?
O701 C701 H70E 109.5 . . ?
O701 C701 H70F 109.5 . . ?
O225 B224 O223 105.9(2) . . ?
F226 B224 O223 105.8(2) . . ?
F226 B224 O225 108.6(2) . . ?
F226 B224 O13 112.9(3) . 2_656 ?
O13 B224 O223 111.7(2) 2_656 . ?
O13 B224 O225 111.6(2) 2_656 . ?
F1' B1B F3B 112.8(14) . . ?
F2 B1B F1' 108.6(11) . . ?
F2 B1B F3B 116.3(14) . . ?
F4' B1B F1' 107.1(15) . . ?
F4' B1B F2 96.5(14) . . ?
F4' B1B F3B 114.1(15) . . ?
C211 N212 O225 113.5(2) . 2_656 ?
C211 N212 Fe1 130.00(19) . . ?
O225 N212 Fe1 116.46(16) 2_656 . ?
C611 N612 H612 107(2) . . ?
C613 N612 C611 112.3(2) . . ?
C613 N612 C617 109.6(2) . . ?
C613 N612 H612 109(2) . . ?
C617 N612 C611 111.8(2) . . ?
C617 N612 H612 107(2) . . ?
C221 N222 O223 114.8(2) . . ?
C221 N222 Fe1 130.23(19) . . ?
O223 N222 Fe1 112.67(16) . . ?
C621 N622 H622 108(2) . . ?
C627 N622 C621 108.6(2) . . ?
C627 N622 C623 110.0(2) . . ?
C627 N622 H622 111(2) . . ?
C623 N622 C621 112.3(2) . . ?
C623 N622 H622 106(2) . . ?
C11 O11 Fe1 132.01(17) . . ?
C616 O615 C614 110.2(2) . . ?
C12 O12 Fe1 136.47(17) . . ?
C626 O625 C624 109.7(3) . . ?
N222 O223 B224 106.87(19) . . ?
N212 O225 B224 112.4(2) 2_656 . ?
B224 O13 Fe1 118.25(16) 2_656 . ?
B224 O13 Fe1 117.12(18) 2_656 2_656 ?
Fe1 O13 Fe1 101.85(8) 2_656 . ?
C702 O702 H702 108(3) . . ?
C701 O701 H701 109.5 . . ?
N222 Fe1 N212 160.79(9) . . ?
O11 Fe1 N212 80.95(8) . . ?
O11 Fe1 N222 81.93(9) . . ?
O11 Fe1 O13 96.38(8) . 2_656 ?
O11 Fe1 O13 151.92(9) . . ?
O12 Fe1 N212 93.78(9) . . ?
O12 Fe1 N222 82.74(8) . . ?
O12 Fe1 O11 106.35(9) . . ?
O12 Fe1 O13 146.69(8) . 2_656 ?
O12 Fe1 O13 91.65(8) . . ?
O13 Fe1 N212 76.43(8) . . ?
O13 Fe1 N212 113.93(9) 2_656 . ?
O13 Fe1 N222 76.62(8) 2_656 . ?
O13 Fe1 N222 122.42(8) . . ?
O13 Fe1 O13 78.15(8) 2_656 . ?
F2 B1A F1 107.2(8) . . ?
F2 B1A F4 124.5(10) . . ?
F2 B1A F3A 98.0(7) . . ?
F4 B1A F1 112.7(9) . . ?
F4 B1A F3A 105.2(8) . . ?
F3A B1A F1 107.0(8) . . ?

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
C12 C62 C52 C42 -0.2(4) . . . . ?
C12 C62 C621 N622 -83.7(3) . . . . ?
C12 C22 C221 N222 2.0(4) . . . . ?
C62 C12 C22 C32 4.9(4) . . . . ?
C62 C12 C22 C221 -173.9(2) . . . . ?
C62 C12 O12 Fe1 -177.09(19) . . . . ?
C62 C52 C42 C32 3.3(4) . . . . ?
C62 C52 C42 421 -174.2(3) . . . . ?
C62 C621 N622 C627 174.1(3) . . . . ?
C62 C621 N622 C623 -64.0(3) . . . . ?
C52 C62 C621 N622 100.5(3) . . . . ?
C52 C42 C32 C22 -2.3(4) . . . . ?
C42 C32 C22 C12 -1.8(4) . . . . ?
C42 C32 C22 C221 177.1(3) . . . . ?
C32 C22 C221 N222 -176.8(3) . . . . ?
C22 C12 C62 C52 -4.0(4) . . . . ?
C22 C12 C62 C621 -179.8(2) . . . . ?
C22 C12 O12 Fe1 2.8(4) . . . . ?
C22 C221 N222 O223 -179.1(2) . . . . ?
C22 C221 N222 Fe1 -17.8(4) . . . . ?
421 C42 C32 C22 175.2(3) . . . . ?
C221 N222 O223 B224 -154.3(2) . . . . ?
C621 C62 C52 C42 175.6(3) . . . . ?
C627 C626 O625 C624 62.0(4) . . . . ?
C626 C627 N622 C621 176.7(3) . . . . ?
C626 C627 N622 C623 53.4(4) . . . . ?
C624 C623 N622 C621 -174.3(3) . . . . ?
C624 C623 N622 C627 -53.1(4) . . . . ?
C623 C624 O625 C626 -61.8(4) . . . . ?
C11 C61 C15 C41 -1.1(5) . . . . ?
C11 C61 C611 N612 -55.9(3) . . . . ?
C11 C21 C211 N212 -14.0(4) . . . . ?
C61 C11 C21 C31 0.9(4) . . . . ?
C61 C11 C21 C211 -175.5(3) . . . . ?
C61 C11 O11 Fe1 -151.5(2) . . . . ?
C61 C15 C41 C31 1.7(5) . . . . ?
C61 C15 C41 C411 -179.9(3) . . . . ?
C61 C611 N612 C613 -60.2(3) . . . . ?
C61 C611 N612 C617 176.1(2) . . . . ?
C15 C61 C611 N612 122.5(3) . . . . ?
C15 C41 C31 C21 -1.1(5) . . . . ?
C41 C31 C21 C11 -0.2(5) . . . . ?
C41 C31 C21 C211 176.3(3) . . . . ?
C31 C21 C211 N212 169.6(3) . . . . ?
C21 C11 C61 C15 -0.3(4) . . . . ?
C21 C11 C61 C611 178.1(3) . . . . ?
C21 C11 O11 Fe1 32.3(4) . . . . ?
C21 C211 N212 O225 178.3(2) . . . 2_656 ?
C21 C211 N212 Fe1 -1.9(4) . . . . ?
C411 C41 C31 C21 -179.5(3) . . . . ?
C611 C61 C15 C41 -179.4(3) . . . . ?
C613 C614 O615 C616 -60.0(3) . . . . ?
C614 C613 N612 C611 179.7(2) . . . . ?
C614 C613 N612 C617 -55.4(3) . . . . ?
C616 C617 N612 C611 -179.2(2) . . . . ?
C616 C617 N612 C613 55.6(3) . . . . ?
C617 C616 O615 C614 60.5(3) . . . . ?
N612 C613 C614 O615 57.8(3) . . . . ?
N622 C627 C626 O625 -58.2(4) . . . . ?
O11 C11 C61 C15 -176.7(3) . . . . ?
O11 C11 C61 C611 1.7(4) . . . . ?
O11 C11 C21 C31 177.1(3) . . . . ?
O11 C11 C21 C211 0.7(4) . . . . ?
O615 C616 C617 N612 -58.5(3) . . . . ?
O12 C12 C62 C52 175.9(2) . . . . ?
O12 C12 C62 C621 0.0(4) . . . . ?
O12 C12 C22 C32 -175.0(2) . . . . ?
O12 C12 C22 C221 6.2(4) . . . . ?
O625 C624 C623 N622 57.6(4) . . . . ?
O223 B224 O225 N212 -145.5(2) . . . 2_656 ?
O225 B224 O223 N222 83.2(2) . . . . ?
F226 B224 O223 N222 -161.7(2) . . . . ?
F226 B224 O225 N212 101.4(3) . . . 2_656 ?
O13 B224 O223 N222 -38.5(3) 2_656 . . . ?
O13 B224 O225 N212 -23.7(3) 2_656 . . 2_656 ?
Fe1 N222 O223 B224 41.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       Mossbauer
####################################################################### 
# 
# 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_C3
_database_code_depnum_ccdc_archive 'CCDC 1889344'
loop_
_audit_author_name
_audit_author_address
'Paul Plieger'
;Massey University
New Zealand
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-07-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_C3                  
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        29% Check
RESPONSE: Many reflections with zero observed intensities possibly due to fluorescence and high absorption from Cu source
;
# Added during the CSD deposition process: Wednesday 03 July 2019 02:39 AM
# end Validation Reply Form

_audit_creation_date             2018-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
p.g.plieger@massey.ac.nz
s.woodhouse@massey.ac.nz
t.dais@massey.ac.nz
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H64 B2 Cl2 Cu2 F4 N4 O10'
_chemical_formula_sum            'C48 H64 B2 Cl2 Cu2 F4 N4 O10'
_chemical_formula_weight         1152.63
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0416(13)
_cell_length_b                   10.2816(14)
_cell_length_c                   13.6830(15)
_cell_angle_alpha                104.670(7)
_cell_angle_beta                 95.931(7)
_cell_angle_gamma                110.168(8)
_cell_volume                     1254.2(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    147
_cell_measurement_temperature    103
_cell_measurement_theta_max      57.84
_cell_measurement_theta_min      4.8
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.678
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.431092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Empirical
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             598
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'MeOH / Et2O vapour diffusion'
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1932
_diffrn_reflns_av_unetI/netI     0.4606
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11410
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        58.909
_diffrn_reflns_theta_max         58.909
_diffrn_reflns_theta_min         3.415
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  
'Rigaku-Spider X-ray diffractometer comprising a Rigaku MM007 microfocus copper rotating-anode generator, high flux Osmic monochromating and focusing multilayer mirror optics and a curved image-plate detector.'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'rotating anode'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1003
_reflns_number_total             3489
_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, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         3489
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.2426
_refine_ls_R_factor_gt           0.0838
_refine_ls_restrained_S_all      0.828
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.2320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H5(0.058) H10A(0.102) H10B(0.102) H10C(0.102) H11A(0.068)
 H11B(0.068) H0AA(0.063) H5A(0.104) H5B(0.104) H5C(0.104) H7A(0.057) H7B(0.057)
 H1AA(0.099) H1AB(0.099) H1AC(0.099) H16A(0.091) H16B(0.091) H16C(0.091)
 H18(0.059) H20(0.075) H24(0.077) H26(0.066) H27A(0.067) H27B(0.067) H29(0.066)
 H32(0.077) H36A(0.094) H36B(0.094) H36C(0.094) H37(0.073) H39A(0.074)
 H39B(0.074)
 Fixed X: H5(0.2518) H10A(0.3778) H10B(0.4942) H10C(0.5059) H11A(0.0669) H11B(-
 0.0036) H0AA(0.4552) H5A(0.9043) H5B(0.9229) H5C(0.9375) H7A(0.2469)
 H7B(0.2856) H1AA(0.7383) H1AB(0.6034) H1AC(0.7591) H16A(0.5092) H16B(0.3736)
 H16C(0.3942) H18(0.8337) H20(0.0425) H24(-0.271) H26(0.8562) H27A(0.1314)
 H27B(0.2804) H29(-0.1578) H32(-0.2966) H36A(0.6541) H36B(0.5425) H36C(0.6837)
 H37(-0.1014) H39A(0.0847) H39B(0.0172)
 Fixed Y: H5(0.0724) H10A(0.1959) H10B(0.3465) H10C(0.2016) H11A(-0.1612)
 H11B(-0.0467) H0AA(0.1436) H5A(0.5023) H5B(0.4619) H5C(0.3638) H7A(-0.0175)
 H7B(-0.0992) H1AA(0.2518) H1AB(0.1459) H1AC(0.1528) H16A(0.459) H16B(0.3832)
 H16C(0.5292) H18(0.3428) H20(-0.2754) H24(-0.2655) H26(0.3286) H27A(0.1536)
 H27B(0.2506) H29(-0.0087) H32(-0.0823) H36A(0.4987) H36B(0.3633) H36C(0.466)
 H37(-0.3584) H39A(0.3185) H39B(0.1745)
 Fixed Z: H5(0.8766) H10A(1.264) H10B(1.3344) H10C(1.3431) H11A(0.8077)
 H11B(0.8404) H0AA(0.6275) H5A(0.7339) H5B(0.6191) H5C(0.6872) H7A(0.6638)
 H7B(0.7379) H1AA(0.4841) H1AB(0.5116) H1AC(0.5498) H16A(1.0956) H16B(1.1379)
 H16C(1.1137) H18(0.8302) H20(0.6197) H24(0.4208) H26(1.0078) H27A(0.719)
 H27B(0.7954) H29(0.7152) H32(0.5508) H36A(0.6733) H36B(0.5844) H36C(0.5611)
 H37(0.4585) H39A(0.8337) H39B(0.861)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cu1 Cu 0.49202(16) 0.14678(18) 1.07008(11) 0.0529(7) Uani 1 1 d . . . . .
Cl1 Cl 0.2517(3) 0.0600(3) 1.06564(18) 0.0558(10) Uani 1 1 d . . . . .
F2 F 0.7875(6) 0.3780(6) 1.3403(4) 0.0541(19) Uani 1 1 d . . . . .
O4 O 0.4543(7) 0.0603(8) 0.9233(4) 0.048(2) Uani 1 1 d . . . . .
F5 F 0.6983(6) 0.5017(8) 1.2535(4) 0.063(2) Uani 1 1 d . . . . .
O8 O 0.7880(7) 0.3273(8) 1.1652(5) 0.053(2) Uani 1 1 d . . . . .
O9 O 0.5646(8) 0.2497(8) 1.2194(5) 0.045(2) Uani 1 1 d . . . . .
O11 O 0.3265(8) 0.3561(9) 0.9865(5) 0.058(2) Uani 1 1 d . . . . .
C1 C 0.5204(12) 0.1292(12) 0.8606(8) 0.042(3) Uani 1 1 d . U . . .
O0AA O 0.1237(8) 0.3718(9) 1.0419(6) 0.074(3) Uani 1 1 d . . . . .
N5 N 0.1990(9) 0.0453(11) 0.8054(5) 0.048(3) Uani 1 1 d . . . . .
H5 H 0.2518 0.0724 0.8766 0.058 Uiso 1 1 calc R . . . .
C2AA C 0.4470(12) 0.1024(13) 0.7620(8) 0.051(3) Uani 1 1 d . U . . .
C10 C 0.4785(12) 0.2483(13) 1.2966(8) 0.068(4) Uani 1 1 d . U . . .
H10A H 0.3778 0.1959 1.2640 0.102 Uiso 1 1 calc GR . . . .
H10B H 0.4942 0.3465 1.3344 0.102 Uiso 1 1 calc GR . . . .
H10C H 0.5059 0.2016 1.3431 0.102 Uiso 1 1 calc GR . . . .
C11 C 0.0501(11) -0.0806(13) 0.7918(7) 0.057(3) Uani 1 1 d . U . . .
H11A H 0.0669 -0.1612 0.8077 0.068 Uiso 1 1 calc R . . . .
H11B H -0.0036 -0.0467 0.8404 0.068 Uiso 1 1 calc R . . . .
C0AA C 0.5104(12) 0.1636(13) 0.6923(8) 0.053(3) Uani 1 1 d . U . . .
H0AA H 0.4552 0.1436 0.6275 0.063 Uiso 1 1 calc R . . . .
N3 N 0.6915(9) 0.2655(10) 1.0709(7) 0.049(3) Uani 1 1 d . . . . .
C5 C 0.8875(11) 0.4234(13) 0.6726(8) 0.069(4) Uani 1 1 d . U . . .
H5A H 0.9043 0.5023 0.7339 0.104 Uiso 1 1 calc GR . . . .
H5B H 0.9229 0.4619 0.6191 0.104 Uiso 1 1 calc GR . . . .
H5C H 0.9375 0.3638 0.6872 0.104 Uiso 1 1 calc GR . . . .
C7 C 0.2887(11) -0.0052(12) 0.7343(7) 0.048(3) Uani 1 1 d . U . . .
H7A H 0.2469 -0.0175 0.6638 0.057 Uiso 1 1 calc R . . . .
H7B H 0.2856 -0.0992 0.7379 0.057 Uiso 1 1 calc R . . . .
C3AA C 0.6577(12) 0.2562(13) 0.7171(8) 0.049(3) Uani 1 1 d . U . . .
C1AA C 0.7041(11) 0.2086(13) 0.5359(7) 0.066(4) Uani 1 1 d . U . . .
H1AA H 0.7383 0.2518 0.4841 0.099 Uiso 1 1 calc GR . . . .
H1AB H 0.6034 0.1459 0.5116 0.099 Uiso 1 1 calc GR . . . .
H1AC H 0.7591 0.1528 0.5498 0.099 Uiso 1 1 calc GR . . . .
C13 C -0.0374(11) -0.1325(13) 0.6862(8) 0.047(3) Uani 1 1 d . U . . .
C16 C 0.4079(11) 0.4390(12) 1.0926(7) 0.061(4) Uani 1 1 d . U . . .
H16A H 0.5092 0.4590 1.0956 0.091 Uiso 1 1 calc GR . . . .
H16B H 0.3736 0.3832 1.1379 0.091 Uiso 1 1 calc GR . . . .
H16C H 0.3942 0.5292 1.1137 0.091 Uiso 1 1 calc GR . . . .
C18 C 0.7350(11) 0.2851(12) 0.8130(8) 0.049(3) Uani 1 1 d . U . . .
H18 H 0.8337 0.3428 0.8302 0.059 Uiso 1 1 calc R . . . .
C20 C -0.0260(12) -0.2363(14) 0.6074(9) 0.063(4) Uani 1 1 d . U . . .
H20 H 0.0425 -0.2754 0.6197 0.075 Uiso 1 1 calc R . . . .
C22 C 0.6666(12) 0.2280(13) 0.8877(9) 0.052(3) Uani 1 1 d . U . . .
C24 C -0.2138(13) -0.2313(14) 0.4869(8) 0.064(4) Uani 1 1 d . U . . .
H24 H -0.2710 -0.2655 0.4208 0.077 Uiso 1 1 calc R . . . .
C26 C 0.7557(12) 0.2827(12) 0.9955(9) 0.055(4) Uani 1 1 d . U . . .
H26 H 0.8562 0.3286 1.0078 0.066 Uiso 1 1 calc R . . . .
C27 C 0.1842(12) 0.1793(13) 0.7891(8) 0.056(4) Uani 1 1 d . U . . .
H27A H 0.1314 0.1536 0.7190 0.067 Uiso 1 1 calc R . . . .
H27B H 0.2804 0.2506 0.7954 0.067 Uiso 1 1 calc R . . . .
C29 C -0.1445(12) -0.0777(13) 0.6627(8) 0.055(3) Uani 1 1 d . U . . .
H29 H -0.1578 -0.0087 0.7152 0.066 Uiso 1 1 calc R . . . .
C32 C -0.2300(12) -0.1230(14) 0.5646(9) 0.064(4) Uani 1 1 d . U . . .
H32 H -0.2966 -0.0823 0.5508 0.077 Uiso 1 1 calc R . . . .
C34 C 0.7228(12) 0.3304(13) 0.6364(8) 0.052(3) Uani 1 1 d . U . . .
C36 C 0.6436(11) 0.4231(13) 0.6115(7) 0.063(4) Uani 1 1 d . U . . .
H36A H 0.6541 0.4987 0.6733 0.094 Uiso 1 1 calc GR . . . .
H36B H 0.5425 0.3633 0.5844 0.094 Uiso 1 1 calc GR . . . .
H36C H 0.6837 0.4660 0.5611 0.094 Uiso 1 1 calc GR . . . .
C37 C -0.1124(12) -0.2861(13) 0.5098(9) 0.061(4) Uani 1 1 d . U . . .
H37 H -0.1014 -0.3584 0.4585 0.073 Uiso 1 1 calc R . . . .
C39 C 0.1084(11) 0.2498(13) 0.8621(8) 0.062(4) Uani 1 1 d . U . . .
H39A H 0.0847 0.3185 0.8337 0.074 Uiso 1 1 calc R . . . .
H39B H 0.0172 0.1745 0.8610 0.074 Uiso 1 1 calc R . . . .
B42 B 0.7090(16) 0.3670(19) 1.2447(11) 0.047(4) Uani 1 1 d . U . . .
C44 C 0.1828(15) 0.3287(14) 0.9730(10) 0.062(4) Uani 1 1 d . 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
Cu1 Cl1 2.254(3) . ?
Cu1 O4 1.917(6) . ?
Cu1 O4 2.390(8) 2_657 ?
Cu1 O9 1.973(6) . ?
Cu1 N3 1.951(9) . ?
F2 B42 1.413(13) . ?
O4 Cu1 2.390(8) 2_657 ?
O4 C1 1.333(11) . ?
F5 B42 1.401(16) . ?
O8 N3 1.382(9) . ?
O8 B42 1.469(14) . ?
O9 C10 1.432(10) . ?
O9 B42 1.468(15) . ?
O11 C16 1.466(10) . ?
O11 C44 1.354(12) . ?
C1 C2AA 1.381(12) . ?
C1 C22 1.412(13) . ?
O0AA C44 1.234(13) . ?
N5 H5 0.9800 . ?
N5 C11 1.559(12) . ?
N5 C7 1.509(11) . ?
N5 C27 1.504(12) . ?
C2AA C0AA 1.364(13) . ?
C2AA C7 1.531(13) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C13 1.473(11) . ?
C0AA H0AA 0.9300 . ?
C0AA C3AA 1.404(13) . ?
N3 C26 1.290(11) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C34 1.547(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C3AA C18 1.359(12) . ?
C3AA C34 1.569(14) . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C1AA C34 1.551(13) . ?
C13 C20 1.356(14) . ?
C13 C29 1.420(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C22 1.425(13) . ?
C20 H20 0.9300 . ?
C20 C37 1.381(12) . ?
C22 C26 1.501(13) . ?
C24 H24 0.9300 . ?
C24 C32 1.400(14) . ?
C24 C37 1.368(13) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C39 1.507(12) . ?
C29 H29 0.9300 . ?
C29 C32 1.388(12) . ?
C32 H32 0.9300 . ?
C34 C36 1.513(13) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C44 1.498(13) . ?

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
Cl1 Cu1 O4 100.7(2) . 2_657 ?
O4 Cu1 Cl1 90.0(2) . . ?
O4 Cu1 O4 84.4(3) . 2_657 ?
O4 Cu1 O9 170.5(3) . . ?
O4 Cu1 N3 90.8(3) . . ?
O9 Cu1 Cl1 99.5(2) . . ?
O9 Cu1 O4 94.6(2) . 2_657 ?
N3 Cu1 Cl1 165.4(3) . . ?
N3 Cu1 O4 93.9(3) . 2_657 ?
N3 Cu1 O9 79.8(3) . . ?
Cu1 O4 Cu1 95.6(3) . 2_657 ?
C1 O4 Cu1 123.4(7) . . ?
C1 O4 Cu1 114.3(6) . 2_657 ?
N3 O8 B42 107.8(8) . . ?
C10 O9 Cu1 126.0(6) . . ?
C10 O9 B42 118.0(9) . . ?
B42 O9 Cu1 113.6(7) . . ?
C44 O11 C16 114.1(8) . . ?
O4 C1 C2AA 120.2(10) . . ?
O4 C1 C22 123.7(10) . . ?
C2AA C1 C22 116.1(10) . . ?
C11 N5 H5 107.6 . . ?
C7 N5 H5 107.6 . . ?
C7 N5 C11 110.8(8) . . ?
C27 N5 H5 107.6 . . ?
C27 N5 C11 113.2(8) . . ?
C27 N5 C7 109.8(8) . . ?
C1 C2AA C7 115.2(10) . . ?
C0AA C2AA C1 123.1(11) . . ?
C0AA C2AA C7 121.7(10) . . ?
O9 C10 H10A 109.5 . . ?
O9 C10 H10B 109.5 . . ?
O9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 H11A 109.2 . . ?
N5 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C13 C11 N5 112.2(8) . . ?
C13 C11 H11A 109.2 . . ?
C13 C11 H11B 109.2 . . ?
C2AA C0AA H0AA 119.5 . . ?
C2AA C0AA C3AA 121.0(10) . . ?
C3AA C0AA H0AA 119.5 . . ?
O8 N3 Cu1 116.8(6) . . ?
C26 N3 Cu1 130.5(8) . . ?
C26 N3 O8 112.1(9) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C34 C5 H5A 109.5 . . ?
C34 C5 H5B 109.5 . . ?
C34 C5 H5C 109.5 . . ?
N5 C7 C2AA 112.3(8) . . ?
N5 C7 H7A 109.1 . . ?
N5 C7 H7B 109.1 . . ?
C2AA C7 H7A 109.1 . . ?
C2AA C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C0AA C3AA C34 118.8(9) . . ?
C18 C3AA C0AA 118.2(10) . . ?
C18 C3AA C34 122.8(11) . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C34 C1AA H1AA 109.5 . . ?
C34 C1AA H1AB 109.5 . . ?
C34 C1AA H1AC 109.5 . . ?
C20 C13 C11 123.7(12) . . ?
C20 C13 C29 116.0(11) . . ?
C29 C13 C11 120.3(11) . . ?
O11 C16 H16A 109.5 . . ?
O11 C16 H16B 109.5 . . ?
O11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3AA C18 H18 119.6 . . ?
C3AA C18 C22 120.8(11) . . ?
C22 C18 H18 119.6 . . ?
C13 C20 H20 118.7 . . ?
C13 C20 C37 122.6(12) . . ?
C37 C20 H20 118.7 . . ?
C1 C22 C18 120.6(10) . . ?
C1 C22 C26 122.7(11) . . ?
C18 C22 C26 116.7(11) . . ?
C32 C24 H24 120.5 . . ?
C37 C24 H24 120.5 . . ?
C37 C24 C32 118.9(11) . . ?
N3 C26 C22 119.3(11) . . ?
N3 C26 H26 120.4 . . ?
C22 C26 H26 120.4 . . ?
N5 C27 H27A 108.4 . . ?
N5 C27 H27B 108.4 . . ?
N5 C27 C39 115.6(9) . . ?
H27A C27 H27B 107.4 . . ?
C39 C27 H27A 108.4 . . ?
C39 C27 H27B 108.4 . . ?
C13 C29 H29 118.7 . . ?
C32 C29 C13 122.7(11) . . ?
C32 C29 H29 118.7 . . ?
C24 C32 H32 120.7 . . ?
C29 C32 C24 118.5(12) . . ?
C29 C32 H32 120.7 . . ?
C5 C34 C3AA 112.8(9) . . ?
C5 C34 C1AA 106.4(9) . . ?
C1AA C34 C3AA 108.2(10) . . ?
C36 C34 C5 109.8(10) . . ?
C36 C34 C3AA 110.8(9) . . ?
C36 C34 C1AA 108.7(9) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 C37 H37 119.3 . . ?
C24 C37 C20 121.3(12) . . ?
C24 C37 H37 119.3 . . ?
C27 C39 H39A 107.4 . . ?
C27 C39 H39B 107.4 . . ?
H39A C39 H39B 106.9 . . ?
C44 C39 C27 119.7(10) . . ?
C44 C39 H39A 107.4 . . ?
C44 C39 H39B 107.4 . . ?
F2 B42 O8 107.3(10) . . ?
F2 B42 O9 110.1(10) . . ?
F5 B42 F2 107.6(11) . . ?
F5 B42 O8 113.0(11) . . ?
F5 B42 O9 111.0(11) . . ?
O9 B42 O8 107.8(11) . . ?
O11 C44 C39 111.0(11) . . ?
O0AA C44 O11 124.1(11) . . ?
O0AA C44 C39 124.8(12) . . ?

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
Cu1 O4 C1 C2AA -146.4(8) . . . . ?
Cu1 O4 C1 C2AA 98.4(11) 2_657 . . . ?
Cu1 O4 C1 C22 -79.6(12) 2_657 . . . ?
Cu1 O4 C1 C22 35.6(15) . . . . ?
Cu1 O9 B42 F2 -146.2(8) . . . . ?
Cu1 O9 B42 F5 94.7(10) . . . . ?
Cu1 O9 B42 O8 -29.5(12) . . . . ?
Cu1 N3 C26 C22 12.3(17) . . . . ?
O4 C1 C2AA C0AA -176.6(11) . . . . ?
O4 C1 C2AA C7 1.8(16) . . . . ?
O4 C1 C22 C18 172.9(10) . . . . ?
O4 C1 C22 C26 -9.6(18) . . . . ?
O8 N3 C26 C22 -177.4(9) . . . . ?
C1 C2AA C0AA C3AA 1.6(19) . . . . ?
C1 C2AA C7 N5 59.3(13) . . . . ?
C1 C22 C26 N3 -15.2(17) . . . . ?
N5 C11 C13 C20 86.6(14) . . . . ?
N5 C11 C13 C29 -95.8(12) . . . . ?
N5 C27 C39 C44 71.1(14) . . . . ?
C2AA C1 C22 C18 -5.2(17) . . . . ?
C2AA C1 C22 C26 172.3(10) . . . . ?
C2AA C0AA C3AA C18 -1.0(18) . . . . ?
C2AA C0AA C3AA C34 -176.6(10) . . . . ?
C10 O9 B42 F2 50.4(15) . . . . ?
C10 O9 B42 F5 -68.7(12) . . . . ?
C10 O9 B42 O8 167.1(8) . . . . ?
C11 N5 C7 C2AA -167.0(8) . . . . ?
C11 N5 C27 C39 61.0(11) . . . . ?
C11 C13 C20 C37 178.0(10) . . . . ?
C11 C13 C29 C32 -179.9(10) . . . . ?
C0AA C2AA C7 N5 -122.3(11) . . . . ?
C0AA C3AA C18 C22 -2.7(17) . . . . ?
C0AA C3AA C34 C5 -177.4(10) . . . . ?
C0AA C3AA C34 C1AA -59.9(13) . . . . ?
C0AA C3AA C34 C36 59.1(13) . . . . ?
N3 O8 B42 F2 158.6(9) . . . . ?
N3 O8 B42 F5 -83.0(12) . . . . ?
N3 O8 B42 O9 40.0(12) . . . . ?
C7 N5 C11 C13 -61.3(12) . . . . ?
C7 N5 C27 C39 -174.6(8) . . . . ?
C7 C2AA C0AA C3AA -176.7(10) . . . . ?
C3AA C18 C22 C1 6.0(18) . . . . ?
C3AA C18 C22 C26 -171.7(10) . . . . ?
C13 C20 C37 C24 0.9(19) . . . . ?
C13 C29 C32 C24 2.6(17) . . . . ?
C16 O11 C44 O0AA 1.9(18) . . . . ?
C16 O11 C44 C39 177.4(9) . . . . ?
C18 C3AA C34 C5 7.2(15) . . . . ?
C18 C3AA C34 C1AA 124.7(11) . . . . ?
C18 C3AA C34 C36 -116.3(12) . . . . ?
C18 C22 C26 N3 162.4(11) . . . . ?
C20 C13 C29 C32 -2.0(17) . . . . ?
C22 C1 C2AA C0AA 1.5(18) . . . . ?
C22 C1 C2AA C7 179.9(10) . . . . ?
C27 N5 C11 C13 62.6(12) . . . . ?
C27 N5 C7 C2AA 67.3(10) . . . . ?
C27 C39 C44 O11 15.4(16) . . . . ?
C27 C39 C44 O0AA -169.1(12) . . . . ?
C29 C13 C20 C37 0.3(18) . . . . ?
C32 C24 C37 C20 -0.3(19) . . . . ?
C34 C3AA C18 C22 172.7(10) . . . . ?
C37 C24 C32 C29 -1.4(18) . . . . ?
B42 O8 N3 Cu1 -35.4(11) . . . . ?
B42 O8 N3 C26 152.8(11) . . . . ?

_olex2_date_sample_completion    2018-05-31
_olex2_date_sample_data_collection 2018-05-30
_olex2_date_sample_submission    2018-05-30
_olex2_exptl_crystal_mounting_method 'MiTeGen mylar loop'
_olex2_submission_original_sample_id L3Cu
_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_c2
_database_code_depnum_ccdc_archive 'CCDC 1543536'
loop_
_audit_author_name
_audit_author_address
'Paul Plieger'
;Massey University
New Zealand
;
_audit_update_record             
;
2019-07-02 deposited with the CCDC.	2019-07-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_c2                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Weak data
;
_vrf_PLAT910_c2                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note
RESPONSE: Weak data
;
# Added during the CSD deposition process: Tuesday 02 July 2019 05:30 AM
# end Validation Reply Form

_audit_creation_date             2019-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C66 H76 B Fe3 N10 O12, 2(B F4), 2(H2 O), 2(C5 H5 N)'
_chemical_formula_sum            'C76 H90 B3 F8 Fe3 N12 O14'
_chemical_formula_weight         1747.57
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.408(5)
_cell_length_b                   19.133(5)
_cell_length_c                   30.848(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9094(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    709
_cell_measurement_temperature    143
_cell_measurement_theta_max      45.6
_cell_measurement_theta_min      6.8
_shelx_estimated_absorpt_T_max   0.518
_shelx_estimated_absorpt_T_min   0.131
_exptl_absorpt_coefficient_mu    4.457
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Chip
_exptl_crystal_F_000             3628
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1248
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            57601
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        58.931
_diffrn_reflns_theta_max         58.931
_diffrn_reflns_theta_min         6.824
_diffrn_ambient_temperature      143.0
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
scan:
	Number of images: 60
	           Slice: 20.0000 - 170.0000
	     Image width: 2.5000
	        Exp time: 180.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 180.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 70
	           Slice: 24.0000 - 199.0000
	     Image width: 2.5000
	        Exp time: 180.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 62
	           Slice: 21.0000 - 176.0000
	     Image width: 2.5000
	        Exp time: 180.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 42
	           Slice: 47.0000 - 152.0000
	     Image width: 2.5000
	        Exp time: 180.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 270.0000
	             XTD: 127.4000
	          2theta: 0.0000
;
_diffrn_measurement_device       
;
Crystal Goniometer
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   ?
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4575
_reflns_number_total             6442
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_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    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         6442
_refine_ls_number_restraints     671
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      1.043
_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)+(0.1731P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2471
_refine_ls_wR_factor_ref         0.2674
_refine_special_details          SQUEEZE
_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 C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F2) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F1) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F8)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(B1) \\sim Ueq, Uanis(B2) \\sim Ueq, Uanis(B3) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(C102) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C107) \\sim Ueq,
Uanis(C108) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C111) \\sim Ueq,
Uanis(C110) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: B2(0.5) F2(0.5) F4(0.5) F3(0.5) F1(0.5) B3(0.5) F5(0.5) F7(0.5)
 F6(0.5) F8(0.5) C102(0.5) H102(0.5) C101(0.5) H101(0.5) N100(0.5) C105(0.5)
 H105(0.5) C104(0.5) H104(0.5) C103(0.5) H103(0.5) C107(0.5) H107(0.5)
 C108(0.5) H108(0.5) C109(0.5) H109(0.5) C110(0.5) H110(0.5) C111(0.5)
 H111(0.5) N106(0.5)
5.a Riding coordinates:
 O3(H3)
5.b Free rotating group:
 B2(F2,F4,F3,F1), B3(F5,F7,F6,F8), O1W(H1WA,H1WB), C102(C101,N100,C105,C104,
 C103)
5.c Ternary CH refined with riding coordinates:
 N622(H622), N612(H612)
5.d Secondary CH2 refined with riding coordinates:
 C621(H62A,H62B), C624(H62F,H62G), C614(H61A,H61B), C611(H61C,H61D)
5.e Me refined with riding coordinates:
 C421(H42A,H42B,H42C), C623(H62C,H62D,H62E), C411(H41A,H41B,H41C), C613(H61E,
 H61F,H61G)
5.f Aromatic/amide H refined with riding coordinates:
 C52(H52), C32(H32), C221(H221), C626(H626), C616(H616), C617(H617),
 C618(H618), C31(H31), C51(H51), C28(H28), C29(H29), C30(H30), C1AA(H1AA),
 C3AA(H3AA), C211(H211), C102(H102), C101(H101), C105(H105), C104(H104),
 C103(H103), C107(H107), C108(H108), C109(H109), C110(H110), C111(H111)
5.g Fitted hexagon refined as free rotating group:
 C107(C108,C109,C110,C111,N106)
;
_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
Fe1 Fe 0.750000 0.250000 0.30171(4) 0.0562(4) Uani 1 2 d S TU P . .
Fe2 Fe 0.61240(5) 0.35115(4) 0.24267(3) 0.0575(3) Uani 1 1 d . U . . .
O12 O 0.6545(2) 0.24064(16) 0.34134(12) 0.0628(9) Uani 1 1 d . U . . .
O223 O 0.6954(2) 0.40230(16) 0.28019(12) 0.0643(9) Uani 1 1 d . U . . .
O3 O 0.53527(19) 0.33806(16) 0.28925(10) 0.0504(8) Uani 1 1 d . U . . .
H3 H 0.486415 0.323354 0.279589 0.076 Uiso 1 1 d R . . . .
O11 O 0.5708(2) 0.43919(17) 0.21945(12) 0.0632(9) Uani 1 1 d . U . . .
O1 O 0.6768(2) 0.26444(17) 0.24924(10) 0.0567(9) Uani 1 1 d . U . . .
O213 O 0.7717(2) 0.31026(18) 0.19223(11) 0.0646(9) Uani 1 1 d . U . . .
N222 N 0.7616(3) 0.1380(2) 0.31080(16) 0.0605(11) Uani 1 1 d . U . . .
N622 N 0.4949(3) 0.3088(2) 0.37008(16) 0.0662(11) Uani 1 1 d . U . . .
H622 H 0.532011 0.318769 0.344201 0.079 Uiso 1 1 calc R . . . .
N212 N 0.7030(3) 0.3571(2) 0.18947(14) 0.0576(11) Uani 1 1 d . U . . .
N612 N 0.4749(3) 0.5683(2) 0.24220(15) 0.0670(12) Uani 1 1 d . U . . .
H612 H 0.523413 0.539531 0.254241 0.080 Uiso 1 1 calc R . . . .
N6 N 0.5135(3) 0.2996(2) 0.20272(15) 0.0644(11) Uani 1 1 d . U . . .
C12 C 0.6493(3) 0.2023(3) 0.37686(18) 0.0644(13) Uani 1 1 d . U . . .
C62 C 0.5961(4) 0.2249(3) 0.4111(2) 0.0703(14) Uani 1 1 d . U . . .
C52 C 0.5874(4) 0.1844(3) 0.44748(19) 0.0739(15) Uani 1 1 d . U . . .
H52 H 0.549130 0.199777 0.469679 0.089 Uiso 1 1 calc R . . . .
C42 C 0.6329(5) 0.1207(3) 0.4536(2) 0.0843(18) Uani 1 1 d . U . . .
C32 C 0.6846(4) 0.0999(3) 0.4204(2) 0.0741(15) Uani 1 1 d . U . . .
H32 H 0.717203 0.058064 0.423727 0.089 Uiso 1 1 calc R . . . .
C22 C 0.6923(4) 0.1372(3) 0.38119(19) 0.0665(14) Uani 1 1 d . U . . .
C421 C 0.6225(5) 0.0783(4) 0.4935(2) 0.106(2) Uani 1 1 d . U . . .
H42A H 0.582744 0.102218 0.513439 0.159 Uiso 1 1 calc R . . . .
H42B H 0.598766 0.032396 0.486018 0.159 Uiso 1 1 calc R . . . .
H42C H 0.679094 0.072455 0.507564 0.159 Uiso 1 1 calc R . . . .
C221 C 0.7437(3) 0.1070(3) 0.3464(2) 0.0655(14) Uani 1 1 d . U . . .
H221 H 0.765405 0.060931 0.350332 0.079 Uiso 1 1 calc R . . . .
C621 C 0.5544(4) 0.2955(3) 0.4087(2) 0.0682(14) Uani 1 1 d . U . . .
H62A H 0.600997 0.331134 0.408259 0.082 Uiso 1 1 calc R . . . .
H62B H 0.520400 0.302723 0.435501 0.082 Uiso 1 1 calc R . . . .
C623 C 0.4391(4) 0.2486(3) 0.3598(2) 0.0821(18) Uani 1 1 d . U . . .
H62C H 0.402379 0.259961 0.334895 0.123 Uiso 1 1 calc R . . . .
H62D H 0.475412 0.208064 0.352910 0.123 Uiso 1 1 calc R . . . .
H62E H 0.402476 0.237782 0.384916 0.123 Uiso 1 1 calc R . . . .
C624 C 0.4412(4) 0.3744(3) 0.3800(2) 0.0795(16) Uani 1 1 d . U . . .
H62F H 0.399800 0.363056 0.403554 0.095 Uiso 1 1 calc R . . . .
H62G H 0.480806 0.411025 0.391081 0.095 Uiso 1 1 calc R . . . .
C625 C 0.3914(4) 0.4037(3) 0.3427(2) 0.0729(15) Uani 1 1 d . U . . .
C626 C 0.4223(4) 0.4656(3) 0.32389(19) 0.0694(14) Uani 1 1 d . U . . .
H626 H 0.475610 0.485188 0.333558 0.083 Uiso 1 1 calc R . . . .
C615 C 0.3753(4) 0.4988(3) 0.2909(2) 0.0787(16) Uani 1 1 d . U . . .
C616 C 0.2993(4) 0.4690(3) 0.2764(2) 0.0844(17) Uani 1 1 d . U . . .
H616 H 0.267108 0.490903 0.253930 0.101 Uiso 1 1 calc R . . . .
C617 C 0.2698(4) 0.4078(4) 0.2943(3) 0.093(2) Uani 1 1 d . U . . .
H617 H 0.218416 0.386760 0.283386 0.112 Uiso 1 1 calc R . . . .
C618 C 0.3153(4) 0.3759(3) 0.3286(2) 0.0859(18) Uani 1 1 d . U . . .
H618 H 0.292750 0.334927 0.341911 0.103 Uiso 1 1 calc R . . . .
C614 C 0.4026(4) 0.5700(3) 0.2755(2) 0.0730(15) Uani 1 1 d . U . . .
H61A H 0.422062 0.597777 0.300784 0.088 Uiso 1 1 calc R . . . .
H61B H 0.351672 0.593915 0.262781 0.088 Uiso 1 1 calc R . . . .
C11 C 0.5810(3) 0.4714(3) 0.18138(19) 0.0628(13) Uani 1 1 d . U . . .
C21 C 0.6498(3) 0.4568(3) 0.15179(18) 0.0631(13) Uani 1 1 d . U . . .
C31 C 0.6577(4) 0.4976(3) 0.11431(19) 0.0691(14) Uani 1 1 d . U . . .
H31 H 0.706391 0.490295 0.095955 0.083 Uiso 1 1 calc R . . . .
C41 C 0.5984(4) 0.5477(3) 0.1030(2) 0.0733(15) Uani 1 1 d . U . . .
C51 C 0.5319(4) 0.5600(3) 0.1308(2) 0.0733(15) Uani 1 1 d . U . . .
H51 H 0.490609 0.594963 0.123436 0.088 Uiso 1 1 calc R . . . .
C61 C 0.5213(3) 0.5239(2) 0.16963(19) 0.0638(13) Uani 1 1 d . U . . .
C411 C 0.6104(5) 0.5897(3) 0.0616(2) 0.101(2) Uani 1 1 d . U . . .
H41A H 0.661837 0.572838 0.046160 0.151 Uiso 1 1 calc R . . . .
H41B H 0.559119 0.584246 0.043165 0.151 Uiso 1 1 calc R . . . .
H41C H 0.618029 0.639197 0.068932 0.151 Uiso 1 1 calc R . . . .
C611 C 0.4480(4) 0.5369(3) 0.20077(19) 0.0703(15) Uani 1 1 d . U . . .
H61C H 0.405234 0.568274 0.186737 0.084 Uiso 1 1 calc R . . . .
H61D H 0.418451 0.492005 0.206786 0.084 Uiso 1 1 calc R . . . .
C613 C 0.5080(5) 0.6410(3) 0.2352(2) 0.0781(17) Uani 1 1 d . U . . .
H61E H 0.525605 0.661078 0.263071 0.117 Uiso 1 1 calc R . . . .
H61F H 0.557969 0.639663 0.215599 0.117 Uiso 1 1 calc R . . . .
H61G H 0.462003 0.669711 0.222409 0.117 Uiso 1 1 calc R . . . .
C28 C 0.5281(4) 0.2501(3) 0.1728(2) 0.0695(15) Uani 1 1 d . U . . .
H28 H 0.586482 0.237163 0.166960 0.083 Uiso 1 1 calc R . . . .
C29 C 0.4640(4) 0.2175(3) 0.1505(2) 0.0812(17) Uani 1 1 d . U . . .
H29 H 0.477743 0.181393 0.130515 0.097 Uiso 1 1 calc R . . . .
C30 C 0.3788(4) 0.2367(4) 0.1570(2) 0.0883(18) Uani 1 1 d . U . . .
H30 H 0.333112 0.215637 0.140961 0.106 Uiso 1 1 calc R . . . .
C1AA C 0.3621(4) 0.2876(4) 0.1875(3) 0.095(2) Uani 1 1 d . U . . .
H1AA H 0.303953 0.301248 0.193381 0.114 Uiso 1 1 calc R . . . .
C3AA C 0.4297(4) 0.3188(3) 0.2095(2) 0.0776(16) Uani 1 1 d . U . . .
H3AA H 0.417366 0.354557 0.229946 0.093 Uiso 1 1 calc R . . . .
C211 C 0.7122(3) 0.4033(2) 0.16015(18) 0.0611(13) Uani 1 1 d . U . . .
H211 H 0.763262 0.402064 0.142907 0.073 Uiso 1 1 calc R . . . .
B1 B 0.750000 0.250000 0.2218(3) 0.0572(19) Uani 1 2 d S TU P . .
B2 B 0.4279(6) 0.5732(5) 0.4340(3) 0.209(9) Uani 0.5 1 d . U . A 1
F2 F 0.4445(11) 0.6216(7) 0.4672(5) 0.290(9) Uani 0.5 1 d G U . A 1
F4 F 0.4105(10) 0.6090(9) 0.3954(4) 0.297(10) Uani 0.5 1 d G U . A 1
F3 F 0.5007(7) 0.5301(6) 0.4284(5) 0.226(7) Uani 0.5 1 d G U . A 1
F1 F 0.3560(7) 0.5321(8) 0.4455(5) 0.276(8) Uani 0.5 1 d G U . A 1
B3 B 0.6189(8) 0.5420(4) 0.4134(3) 0.184(8) Uani 0.5 1 d . U . B 2
F5 F 0.6628(18) 0.5593(11) 0.4519(2) 0.401(17) Uani 0.5 1 d G U . B 2
F7 F 0.6687(5) 0.5630(4) 0.3778(2) 0.117(3) Uani 0.5 1 d G U . B 2
F6 F 0.6058(9) 0.4695(4) 0.4119(5) 0.260(9) Uani 0.5 1 d G U . B 2
F8 F 0.5383(11) 0.5762(9) 0.4125(9) 0.416(18) Uani 0.5 1 d G U . B 2
O1W O 0.6204(3) 0.5368(2) 0.29336(15) 0.0820(12) Uani 1 1 d . U . C 2
H1WA H 0.616084 0.526678 0.266632 0.123 Uiso 1 1 d G . . C 2
H1WB H 0.629995 0.499988 0.307912 0.123 Uiso 1 1 d G . . C 2
C102 C 0.5107(9) 0.3379(9) 0.0809(5) 0.139(6) Uani 0.5 1 d . U . D 1
H102 H 0.568249 0.337910 0.091927 0.167 Uiso 0.5 1 calc R . . D 1
C101 C 0.4836(9) 0.2846(7) 0.0532(5) 0.117(5) Uani 0.5 1 d G U . D 1
H101 H 0.522622 0.248284 0.045463 0.140 Uiso 0.5 1 calc R . . D 1
N100 N 0.3991(9) 0.2846(7) 0.0370(5) 0.112(5) Uani 0.5 1 d G U . D 1
C105 C 0.3420(8) 0.3381(7) 0.0483(5) 0.105(5) Uani 0.5 1 d G U . D 1
H105 H 0.284487 0.338184 0.037149 0.126 Uiso 0.5 1 calc R . . D 1
C104 C 0.3691(11) 0.3915(6) 0.0760(5) 0.129(6) Uani 0.5 1 d G U . D 1
H104 H 0.330146 0.427894 0.083660 0.155 Uiso 0.5 1 calc R . . D 1
C103 C 0.4535(13) 0.3913(8) 0.0924(5) 0.170(13) Uani 0.5 1 d G U . D 1
H103 H 0.472019 0.427498 0.111390 0.204 Uiso 0.5 1 calc R . . D 1
C107 C 0.4622(8) 0.3265(6) 0.0596(4) 0.111(5) Uani 0.5 1 d . U . E 2
H107 H 0.516229 0.306430 0.051632 0.133 Uiso 0.5 1 calc R . . E 2
C108 C 0.3854(10) 0.2996(7) 0.0429(5) 0.136(9) Uani 0.5 1 d G U . E 2
H108 H 0.386946 0.261078 0.023471 0.164 Uiso 0.5 1 calc R . . E 2
C109 C 0.3063(8) 0.3290(8) 0.0546(5) 0.145(9) Uani 0.5 1 d G U . E 2
H109 H 0.253787 0.310618 0.043127 0.174 Uiso 0.5 1 calc R . . E 2
C110 C 0.3040(6) 0.3854(7) 0.0830(4) 0.112(5) Uani 0.5 1 d G U . E 2
H110 H 0.249911 0.405510 0.090943 0.134 Uiso 0.5 1 calc R . . E 2
C111 C 0.3808(7) 0.4123(6) 0.0997(4) 0.107(5) Uani 0.5 1 d G U . E 2
H111 H 0.379192 0.450862 0.119104 0.128 Uiso 0.5 1 calc R . . E 2
N106 N 0.4599(6) 0.3829(6) 0.0880(4) 0.091(4) Uani 0.5 1 d G U . E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O12 1.921(4) . ?
Fe1 O12 1.921(4) 2_655 ?
Fe1 O1 1.992(3) . ?
Fe1 O1 1.993(3) 2_655 ?
Fe1 N222 2.169(4) . ?
Fe1 N222 2.169(4) 2_655 ?
Fe1 B1 2.464(10) . ?
Fe2 O223 1.983(4) . ?
Fe2 O3 1.881(3) . ?
Fe2 O11 1.939(3) . ?
Fe2 O1 1.943(3) . ?
Fe2 N212 2.157(5) . ?
Fe2 N6 2.194(4) . ?
O12 C12 1.321(6) . ?
O223 N222 1.387(5) 2_655 ?
O3 H3 0.8572 . ?
O11 C11 1.335(6) . ?
O1 B1 1.437(6) . ?
O213 N212 1.390(5) . ?
O213 B1 1.508(7) . ?
N222 C221 1.277(7) . ?
N622 H622 1.0000 . ?
N622 C621 1.523(7) . ?
N622 C623 1.471(7) . ?
N622 C624 1.534(6) . ?
N212 C211 1.272(6) . ?
N612 H612 1.0000 . ?
N612 C614 1.516(7) . ?
N612 C611 1.471(7) . ?
N612 C613 1.497(7) . ?
N6 C28 1.342(7) . ?
N6 C3AA 1.358(7) . ?
C12 C62 1.405(8) . ?
C12 C22 1.416(7) . ?
C62 C52 1.371(8) . ?
C62 C621 1.496(8) . ?
C52 H52 0.9500 . ?
C52 C42 1.419(9) . ?
C42 C32 1.357(8) . ?
C42 C421 1.484(9) . ?
C32 H32 0.9500 . ?
C32 C22 1.410(8) . ?
C22 C221 1.455(8) . ?
C421 H42A 0.9800 . ?
C421 H42B 0.9800 . ?
C421 H42C 0.9800 . ?
C221 H221 0.9500 . ?
C621 H62A 0.9900 . ?
C621 H62B 0.9900 . ?
C623 H62C 0.9800 . ?
C623 H62D 0.9800 . ?
C623 H62E 0.9800 . ?
C624 H62F 0.9900 . ?
C624 H62G 0.9900 . ?
C624 C625 1.493(8) . ?
C625 C626 1.403(8) . ?
C625 C618 1.360(8) . ?
C626 H626 0.9500 . ?
C626 C615 1.401(8) . ?
C615 C616 1.378(9) . ?
C615 C614 1.502(8) . ?
C616 H616 0.9500 . ?
C616 C617 1.371(9) . ?
C617 H617 0.9500 . ?
C617 C618 1.410(9) . ?
C618 H618 0.9500 . ?
C614 H61A 0.9900 . ?
C614 H61B 0.9900 . ?
C11 C21 1.427(8) . ?
C11 C61 1.411(7) . ?
C21 C31 1.401(7) . ?
C21 C211 1.427(7) . ?
C31 H31 0.9500 . ?
C31 C41 1.370(8) . ?
C41 C51 1.358(8) . ?
C41 C411 1.518(9) . ?
C51 H51 0.9500 . ?
C51 C61 1.393(8) . ?
C61 C611 1.504(8) . ?
C411 H41A 0.9800 . ?
C411 H41B 0.9800 . ?
C411 H41C 0.9800 . ?
C611 H61C 0.9900 . ?
C611 H61D 0.9900 . ?
C613 H61E 0.9800 . ?
C613 H61F 0.9800 . ?
C613 H61G 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.356(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(9) . ?
C30 H30 0.9500 . ?
C30 C1AA 1.379(10) . ?
C1AA H1AA 0.9500 . ?
C1AA C3AA 1.379(9) . ?
C3AA H3AA 0.9500 . ?
C211 H211 0.9500 . ?
B2 F2 1.4038 . ?
B2 F4 1.4014 . ?
B2 F3 1.4037 . ?
B2 F1 1.4030 . ?
B3 F5 1.4055 . ?
B3 F7 1.3997 . ?
B3 F6 1.4032 . ?
B3 F8 1.4023 . ?
O1W H1WA 0.8497 . ?
O1W H1WB 0.8480 . ?
C102 H102 0.9500 . ?
C102 C101 1.3939 . ?
C102 C103 1.3946 . ?
C101 H101 0.9500 . ?
C101 N100 1.3939 . ?
N100 C105 1.3943 . ?
C105 H105 0.9500 . ?
C105 C104 1.3953 . ?
C104 H104 0.9500 . ?
C104 C103 1.3961 . ?
C103 H103 0.9500 . ?
C107 H107 0.9500 . ?
C107 C108 1.3900 . ?
C107 N106 1.3900 . ?
C108 H108 0.9500 . ?
C108 C109 1.3900 . ?
C109 H109 0.9500 . ?
C109 C110 1.3900 . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 N106 1.3900 . ?

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
O12 Fe1 O12 101.0(2) . 2_655 ?
O12 Fe1 O1 95.52(15) 2_655 2_655 ?
O12 Fe1 O1 159.67(14) . 2_655 ?
O12 Fe1 O1 159.67(14) 2_655 . ?
O12 Fe1 O1 95.52(15) . . ?
O12 Fe1 N222 83.62(16) . . ?
O12 Fe1 N222 86.95(15) 2_655 . ?
O12 Fe1 N222 83.62(15) 2_655 2_655 ?
O12 Fe1 N222 86.95(15) . 2_655 ?
O12 Fe1 B1 129.52(11) . . ?
O12 Fe1 B1 129.52(11) 2_655 . ?
O1 Fe1 O1 71.34(19) . 2_655 ?
O1 Fe1 N222 106.78(15) 2_655 2_655 ?
O1 Fe1 N222 106.78(15) . . ?
O1 Fe1 N222 85.48(16) 2_655 . ?
O1 Fe1 N222 85.48(16) . 2_655 ?
O1 Fe1 B1 35.67(9) . . ?
O1 Fe1 B1 35.67(9) 2_655 . ?
N222 Fe1 N222 165.2(3) . 2_655 ?
N222 Fe1 B1 97.42(13) . . ?
N222 Fe1 B1 97.42(13) 2_655 . ?
O223 Fe2 N212 90.05(16) . . ?
O223 Fe2 N6 175.98(16) . . ?
O3 Fe2 O223 91.56(15) . . ?
O3 Fe2 O11 100.89(14) . . ?
O3 Fe2 O1 97.42(13) . . ?
O3 Fe2 N212 175.33(14) . . ?
O3 Fe2 N6 86.01(16) . . ?
O11 Fe2 O223 90.00(14) . . ?
O11 Fe2 O1 161.54(15) . . ?
O11 Fe2 N212 83.48(15) . . ?
O11 Fe2 N6 87.33(15) . . ?
O1 Fe2 O223 91.80(14) . . ?
O1 Fe2 N212 78.15(14) . . ?
O1 Fe2 N6 91.68(15) . . ?
N212 Fe2 N6 92.62(17) . . ?
C12 O12 Fe1 128.8(3) . . ?
N222 O223 Fe2 115.5(3) 2_655 . ?
Fe2 O3 H3 109.4 . . ?
C11 O11 Fe2 133.3(3) . . ?
Fe2 O1 Fe1 119.48(16) . . ?
B1 O1 Fe1 90.4(4) . . ?
B1 O1 Fe2 120.2(3) . . ?
N212 O213 B1 111.2(3) . . ?
O223 N222 Fe1 120.0(3) 2_655 . ?
C221 N222 Fe1 123.5(4) . . ?
C221 N222 O223 115.4(4) . 2_655 ?
C621 N622 H622 108.2 . . ?
C621 N622 C624 107.8(4) . . ?
C623 N622 H622 108.2 . . ?
C623 N622 C621 112.9(4) . . ?
C623 N622 C624 111.6(4) . . ?
C624 N622 H622 108.2 . . ?
O213 N212 Fe2 114.3(3) . . ?
C211 N212 Fe2 130.6(4) . . ?
C211 N212 O213 114.0(4) . . ?
C614 N612 H612 108.0 . . ?
C611 N612 H612 108.0 . . ?
C611 N612 C614 113.0(5) . . ?
C611 N612 C613 110.5(4) . . ?
C613 N612 H612 108.0 . . ?
C613 N612 C614 109.1(4) . . ?
C28 N6 Fe2 125.9(4) . . ?
C28 N6 C3AA 117.1(5) . . ?
C3AA N6 Fe2 116.9(4) . . ?
O12 C12 C62 119.1(5) . . ?
O12 C12 C22 122.5(5) . . ?
C62 C12 C22 118.3(5) . . ?
C12 C62 C621 119.4(5) . . ?
C52 C62 C12 119.8(5) . . ?
C52 C62 C621 120.6(5) . . ?
C62 C52 H52 118.4 . . ?
C62 C52 C42 123.1(6) . . ?
C42 C52 H52 118.4 . . ?
C52 C42 C421 121.7(6) . . ?
C32 C42 C52 116.2(5) . . ?
C32 C42 C421 122.0(6) . . ?
C42 C32 H32 118.4 . . ?
C42 C32 C22 123.2(5) . . ?
C22 C32 H32 118.4 . . ?
C12 C22 C221 122.3(5) . . ?
C32 C22 C12 119.2(5) . . ?
C32 C22 C221 118.5(5) . . ?
C42 C421 H42A 109.5 . . ?
C42 C421 H42B 109.5 . . ?
C42 C421 H42C 109.5 . . ?
H42A C421 H42B 109.5 . . ?
H42A C421 H42C 109.5 . . ?
H42B C421 H42C 109.5 . . ?
N222 C221 C22 124.5(5) . . ?
N222 C221 H221 117.7 . . ?
C22 C221 H221 117.7 . . ?
N622 C621 H62A 108.1 . . ?
N622 C621 H62B 108.1 . . ?
C62 C621 N622 116.6(5) . . ?
C62 C621 H62A 108.1 . . ?
C62 C621 H62B 108.1 . . ?
H62A C621 H62B 107.3 . . ?
N622 C623 H62C 109.5 . . ?
N622 C623 H62D 109.5 . . ?
N622 C623 H62E 109.5 . . ?
H62C C623 H62D 109.5 . . ?
H62C C623 H62E 109.5 . . ?
H62D C623 H62E 109.5 . . ?
N622 C624 H62F 108.4 . . ?
N622 C624 H62G 108.4 . . ?
H62F C624 H62G 107.5 . . ?
C625 C624 N622 115.5(5) . . ?
C625 C624 H62F 108.4 . . ?
C625 C624 H62G 108.4 . . ?
C626 C625 C624 117.5(5) . . ?
C618 C625 C624 122.9(6) . . ?
C618 C625 C626 119.4(6) . . ?
C625 C626 H626 119.7 . . ?
C615 C626 C625 120.5(6) . . ?
C615 C626 H626 119.7 . . ?
C626 C615 C614 119.7(6) . . ?
C616 C615 C626 119.2(6) . . ?
C616 C615 C614 120.7(6) . . ?
C615 C616 H616 119.8 . . ?
C617 C616 C615 120.3(6) . . ?
C617 C616 H616 119.8 . . ?
C616 C617 H617 119.7 . . ?
C616 C617 C618 120.5(6) . . ?
C618 C617 H617 119.7 . . ?
C625 C618 C617 120.0(6) . . ?
C625 C618 H618 120.0 . . ?
C617 C618 H618 120.0 . . ?
N612 C614 H61A 108.8 . . ?
N612 C614 H61B 108.8 . . ?
C615 C614 N612 113.6(4) . . ?
C615 C614 H61A 108.8 . . ?
C615 C614 H61B 108.8 . . ?
H61A C614 H61B 107.7 . . ?
O11 C11 C21 124.1(5) . . ?
O11 C11 C61 118.5(5) . . ?
C61 C11 C21 117.4(5) . . ?
C11 C21 C211 121.7(5) . . ?
C31 C21 C11 118.9(5) . . ?
C31 C21 C211 119.4(5) . . ?
C21 C31 H31 118.5 . . ?
C41 C31 C21 122.9(6) . . ?
C41 C31 H31 118.5 . . ?
C31 C41 C411 120.2(6) . . ?
C51 C41 C31 117.6(6) . . ?
C51 C41 C411 122.1(6) . . ?
C41 C51 H51 118.4 . . ?
C41 C51 C61 123.1(5) . . ?
C61 C51 H51 118.4 . . ?
C11 C61 C611 116.4(5) . . ?
C51 C61 C11 119.9(5) . . ?
C51 C61 C611 123.7(5) . . ?
C41 C411 H41A 109.5 . . ?
C41 C411 H41B 109.5 . . ?
C41 C411 H41C 109.5 . . ?
H41A C411 H41B 109.5 . . ?
H41A C411 H41C 109.5 . . ?
H41B C411 H41C 109.5 . . ?
N612 C611 C61 114.3(5) . . ?
N612 C611 H61C 108.7 . . ?
N612 C611 H61D 108.7 . . ?
C61 C611 H61C 108.7 . . ?
C61 C611 H61D 108.7 . . ?
H61C C611 H61D 107.6 . . ?
N612 C613 H61E 109.5 . . ?
N612 C613 H61F 109.5 . . ?
N612 C613 H61G 109.5 . . ?
H61E C613 H61F 109.5 . . ?
H61E C613 H61G 109.5 . . ?
H61F C613 H61G 109.5 . . ?
N6 C28 H28 118.3 . . ?
N6 C28 C29 123.5(6) . . ?
C29 C28 H28 118.3 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(6) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C1AA 117.7(6) . . ?
C1AA C30 H30 121.1 . . ?
C30 C1AA H1AA 120.0 . . ?
C3AA C1AA C30 120.0(6) . . ?
C3AA C1AA H1AA 120.0 . . ?
N6 C3AA C1AA 121.7(6) . . ?
N6 C3AA H3AA 119.1 . . ?
C1AA C3AA H3AA 119.1 . . ?
N212 C211 C21 123.4(5) . . ?
N212 C211 H211 118.3 . . ?
C21 C211 H211 118.3 . . ?
O1 B1 Fe1 54.0(3) 2_655 . ?
O1 B1 Fe1 53.9(3) . . ?
O1 B1 O1 107.9(7) 2_655 . ?
O1 B1 O213 109.23(19) 2_655 . ?
O1 B1 O213 109.23(19) . 2_655 ?
O1 B1 O213 112.53(18) . . ?
O1 B1 O213 112.52(18) 2_655 2_655 ?
O213 B1 Fe1 127.3(3) . . ?
O213 B1 Fe1 127.3(3) 2_655 . ?
O213 B1 O213 105.5(6) 2_655 . ?
F4 B2 F2 109.4 . . ?
F4 B2 F3 109.5 . . ?
F4 B2 F1 109.7 . . ?
F3 B2 F2 109.4 . . ?
F1 B2 F2 109.3 . . ?
F1 B2 F3 109.5 . . ?
F7 B3 F5 109.4 . . ?
F7 B3 F6 109.7 . . ?
F7 B3 F8 109.7 . . ?
F6 B3 F5 109.2 . . ?
F8 B3 F5 109.5 . . ?
F8 B3 F6 109.5 . . ?
H1WA O1W H1WB 109.8 . . ?
C101 C102 H102 119.9 . . ?
C101 C102 C103 120.2 . . ?
C103 C102 H102 119.9 . . ?
C102 C101 H101 120.0 . . ?
C102 C101 N100 119.9 . . ?
N100 C101 H101 120.0 . . ?
C101 N100 C105 120.0 . . ?
N100 C105 H105 120.0 . . ?
N100 C105 C104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C104 H104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C102 C103 C104 119.8 . . ?
C102 C103 H103 120.1 . . ?
C104 C103 H103 120.1 . . ?
C108 C107 H107 120.0 . . ?
C108 C107 N106 120.0 . . ?
N106 C107 H107 120.0 . . ?
C107 C108 H108 120.0 . . ?
C107 C108 C109 120.0 . . ?
C109 C108 H108 120.0 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 C108 120.0 . . ?
C110 C109 H109 120.0 . . ?
C109 C110 H110 120.0 . . ?
C109 C110 C111 120.0 . . ?
C111 C110 H110 120.0 . . ?
C110 C111 H111 120.0 . . ?
N106 C111 C110 120.0 . . ?
N106 C111 H111 120.0 . . ?
C111 N106 C107 120.0 . . ?

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
Fe1 O12 C12 C62 150.2(4) . . . . ?
Fe1 O12 C12 C22 -32.7(7) . . . . ?
Fe1 O1 B1 O1 0.002(0) . . . 2_655 ?
Fe1 O1 B1 O213 122.6(4) . . . 2_655 ?
Fe1 O1 B1 O213 -120.6(4) . . . . ?
Fe1 N222 C221 C22 17.3(7) . . . . ?
Fe2 O11 C11 C21 -20.7(8) . . . . ?
Fe2 O11 C11 C61 160.3(3) . . . . ?
Fe2 O1 B1 Fe1 125.0(3) . . . . ?
Fe2 O1 B1 O1 125.0(3) . . . 2_655 ?
Fe2 O1 B1 O213 -112.4(3) . . . 2_655 ?
Fe2 O1 B1 O213 4.4(6) . . . . ?
Fe2 N212 C211 C21 -12.9(8) . . . . ?
Fe2 N6 C28 C29 176.6(4) . . . . ?
Fe2 N6 C3AA C1AA -177.2(5) . . . . ?
O12 C12 C62 C52 177.6(5) . . . . ?
O12 C12 C62 C621 -6.7(8) . . . . ?
O12 C12 C22 C32 179.0(5) . . . . ?
O12 C12 C22 C221 -1.6(8) . . . . ?
O223 N222 C221 C22 -174.3(4) 2_655 . . . ?
O11 C11 C21 C31 -175.1(5) . . . . ?
O11 C11 C21 C211 2.8(8) . . . . ?
O11 C11 C61 C51 177.8(5) . . . . ?
O11 C11 C61 C611 -2.6(7) . . . . ?
O213 N212 C211 C21 -179.6(4) . . . . ?
N622 C624 C625 C626 -106.3(6) . . . . ?
N622 C624 C625 C618 78.4(7) . . . . ?
N212 O213 B1 Fe1 -77.7(3) . . . . ?
N212 O213 B1 O1 -136.6(4) . . . 2_655 ?
N212 O213 B1 O1 -16.8(6) . . . . ?
N212 O213 B1 O213 102.3(3) . . . 2_655 ?
N6 C28 C29 C30 2.5(10) . . . . ?
C12 C62 C52 C42 2.7(10) . . . . ?
C12 C62 C621 N622 58.8(7) . . . . ?
C12 C22 C221 N222 6.8(8) . . . . ?
C62 C12 C22 C32 -3.9(8) . . . . ?
C62 C12 C22 C221 175.5(5) . . . . ?
C62 C52 C42 C32 -2.1(10) . . . . ?
C62 C52 C42 C421 179.6(7) . . . . ?
C52 C62 C621 N622 -125.6(6) . . . . ?
C52 C42 C32 C22 -1.7(9) . . . . ?
C42 C32 C22 C12 4.7(9) . . . . ?
C42 C32 C22 C221 -174.7(5) . . . . ?
C32 C22 C221 N222 -173.9(5) . . . . ?
C22 C12 C62 C52 0.4(8) . . . . ?
C22 C12 C62 C621 176.0(5) . . . . ?
C421 C42 C32 C22 176.7(7) . . . . ?
C621 N622 C624 C625 168.7(5) . . . . ?
C621 C62 C52 C42 -172.9(6) . . . . ?
C623 N622 C621 C62 41.3(7) . . . . ?
C623 N622 C624 C625 -66.9(7) . . . . ?
C624 N622 C621 C62 165.0(5) . . . . ?
C624 C625 C626 C615 -175.2(5) . . . . ?
C624 C625 C618 C617 177.5(6) . . . . ?
C625 C626 C615 C616 -1.6(9) . . . . ?
C625 C626 C615 C614 171.4(5) . . . . ?
C626 C625 C618 C617 2.3(9) . . . . ?
C626 C615 C616 C617 0.4(10) . . . . ?
C626 C615 C614 N612 83.1(7) . . . . ?
C615 C616 C617 C618 2.1(10) . . . . ?
C616 C615 C614 N612 -104.0(7) . . . . ?
C616 C617 C618 C625 -3.6(10) . . . . ?
C618 C625 C626 C615 0.2(9) . . . . ?
C614 N612 C611 C61 -170.7(4) . . . . ?
C614 C615 C616 C617 -172.5(6) . . . . ?
C11 C21 C31 C41 -5.2(8) . . . . ?
C11 C21 C211 N212 13.2(8) . . . . ?
C11 C61 C611 N612 68.5(6) . . . . ?
C21 C11 C61 C51 -1.2(7) . . . . ?
C21 C11 C61 C611 178.4(5) . . . . ?
C21 C31 C41 C51 3.5(9) . . . . ?
C21 C31 C41 C411 -179.4(6) . . . . ?
C31 C21 C211 N212 -168.9(5) . . . . ?
C31 C41 C51 C61 -0.6(9) . . . . ?
C41 C51 C61 C11 -0.4(9) . . . . ?
C41 C51 C61 C611 180.0(5) . . . . ?
C51 C61 C611 N612 -112.0(6) . . . . ?
C61 C11 C21 C31 3.8(7) . . . . ?
C61 C11 C21 C211 -178.2(5) . . . . ?
C411 C41 C51 C61 -177.6(6) . . . . ?
C611 N612 C614 C615 66.9(6) . . . . ?
C613 N612 C614 C615 -169.7(5) . . . . ?
C613 N612 C611 C61 66.7(6) . . . . ?
C28 N6 C3AA C1AA 1.6(9) . . . . ?
C28 C29 C30 C1AA -2.2(10) . . . . ?
C29 C30 C1AA C3AA 1.8(11) . . . . ?
C30 C1AA C3AA N6 -1.5(11) . . . . ?
C3AA N6 C28 C29 -2.1(8) . . . . ?
C211 C21 C31 C41 176.8(5) . . . . ?
B1 O213 N212 Fe2 21.0(5) . . . . ?
B1 O213 N212 C211 -170.0(5) . . . . ?
C102 C101 N100 C105 0.3 . . . . ?
C101 C102 C103 C104 -0.3 . . . . ?
C101 N100 C105 C104 -0.3 . . . . ?
N100 C105 C104 C103 0.0 . . . . ?
C105 C104 C103 C102 0.3 . . . . ?
C103 C102 C101 N100 0.0 . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C107 N106 C111 0.0 . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C109 C110 C111 N106 0.0 . . . . ?
C110 C111 N106 C107 0.0 . . . . ?
N106 C107 C108 C109 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.457 99.2 28.8 ?
2 0.250 0.250 0.957 99.2 28.8 ?
3 -0.250 0.750 0.043 99.2 29.1 ?
4 -0.250 0.750 0.543 99.2 29.1 ?
5 0.250 0.750 0.956 111.6 27.7 ?
6 0.250 0.750 0.456 111.6 32.1 ?
7 0.250 0.250 0.776 21.2 0.0 ?
8 0.250 0.250 0.276 21.2 0.0 ?
9 0.750 0.250 0.044 111.6 32.5 ?
10 0.750 0.250 0.544 111.6 28.1 ?
11 0.750 0.750 0.224 21.2 0.0 ?
12 0.750 0.750 0.724 21.2 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
