# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_co_hr21

_audit_creation_method           encif
_audit_block_code                co_hr21
_audit_block_refno               1769
_audit_block_usercomment         'HR209, plate, blue'
_audit_creation_date             
;
'Tue Jun 04 16:23:47 2013'
;
_audit_update_record             'Thu Jun  6 11:55:24 CEST 2013'

# start Validation Reply Form
_vrf_PLAT213_co_hr21             
;
PROBLEM: Atom C11             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: unresolved disorder in C(O)OMe group
;
_vrf_PLAT220_co_hr21             
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        6.7 Ratio 
RESPONSE: see _vrf_PLAT213_co_hr21
;
_vrf_PLAT222_co_hr21             
;
PROBLEM: Large Non-Solvent    H    Uiso(max)/Uiso(min) ..        8.1 Ratio 
RESPONSE: see _vrf_PLAT213_co_hr21
;
# end Validation Reply Form
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33.57 H34.13 B2 Cu F8 N6 O6'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_diffrn_ambient_temperature      110(1)
_chemical_formula_weight         854.75

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'
Cu Cu -1.9646 0.5888 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.74985(19)
_cell_length_b                   10.42825(8)
_cell_length_c                   17.69608(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.4417(9)
_cell_angle_gamma                90
_cell_volume                     3739.23(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(1)
_cell_measurement_reflns_used    40943
_cell_measurement_theta_min      4.7640
_cell_measurement_theta_max      70.7230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             1746
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.652
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_reflns_number            92804
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.769
_diffrn_reflns_theta_max         70.813
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7169
_reflns_number_gt                6735
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  
'encif (Wadepohl, 2009-13); encifer 1.4 (CCDC, 2011)'

_refine_special_details          
;
similarity restraints applied to BF4 anions and disordered groups.
H-atom of partially occupied O(6)H group not included in model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1388P)²+12.6248P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         7169
_refine_ls_number_parameters     528
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.2343
_refine_ls_wR_factor_gt          0.2317
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_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
Cu Cu 0.30082(3) 0.42396(5) 0.11507(3) 0.0239(2) Uani 1 1 d . . . . .
O1 O 0.03381(16) 0.4361(4) 0.0944(2) 0.0467(9) Uani 1 1 d . . . . .
O2 O 0.0715(2) 0.2578(6) 0.0545(4) 0.120(3) Uani 1 1 d . . . . .
O3 O 0.24999(18) 0.3645(3) 0.40486(18) 0.0432(8) Uani 1 1 d . . . . .
O4 O 0.20492(18) 0.5576(4) 0.3716(2) 0.0474(9) Uani 1 1 d . . . . .
O5 O 0.11547(18) 0.5214(4) 0.2344(2) 0.0481(9) Uani 1 1 d . . . . .
O6 O 0.12344(17) 0.3039(4) 0.2610(3) 0.0540(10) Uani 1 1 d D . . . .
N1 N 0.23367(18) 0.4445(3) 0.0126(2) 0.0319(8) Uani 1 1 d . . . . .
N2 N 0.36065(16) 0.4883(3) 0.21476(18) 0.0253(7) Uani 1 1 d . . . . .
N3 N 0.23871(18) 0.5470(3) 0.1493(2) 0.0297(7) Uani 1 1 d . . . . .
N4 N 0.34880(15) 0.2769(3) 0.08197(17) 0.0220(6) Uani 1 1 d . . . . .
N5 N 0.39805(16) 0.1766(3) 0.26108(18) 0.0264(7) Uani 1 1 d . . . . .
N7 N 0.25815(15) 0.2711(3) 0.17834(18) 0.0233(6) Uani 1 1 d . . . . .
C1 C 0.1485(2) 0.3801(4) 0.1413(3) 0.0335(9) Uani 1 1 d . . . . .
C2 C 0.1716(2) 0.5055(4) 0.1076(2) 0.0347(10) Uani 1 1 d . . . . .
H2 H 0.1394 0.5753 0.1112 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2523(2) 0.5438(4) 0.2356(2) 0.0281(8) Uani 1 1 d . . . . .
H4 H 0.2337 0.6231 0.2546 0.034 Uiso 1 1 calc R U . . .
C5 C 0.22332(19) 0.4247(4) 0.2693(2) 0.0274(8) Uani 1 1 d . . . . .
C6 C 0.25960(18) 0.2993(4) 0.2606(2) 0.0244(8) Uani 1 1 d . . . . .
H6A H 0.3060 0.3060 0.2894 0.029 Uiso 1 1 calc R U . . .
H6B H 0.2386 0.2279 0.2833 0.029 Uiso 1 1 calc R U . . .
C8 C 0.1887(2) 0.2590(4) 0.1351(2) 0.0311(9) Uani 1 1 d . . . . .
H8A H 0.1680 0.1851 0.1557 0.037 Uiso 1 1 calc R U . . .
H8B H 0.1881 0.2418 0.0800 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1490(2) 0.4086(4) 0.2285(3) 0.0344(9) Uani 1 1 d D . . . .
C10 C 0.0768(2) 0.3604(5) 0.0972(3) 0.0477(13) Uani 1 1 d . . . . .
C11 C 0.0072(4) 0.2320(11) 0.0050(8) 0.157(7) Uani 1 1 d . . . . .
H11A H 0.0113 0.1637 -0.0317 0.236 Uiso 1 1 calc R U . . .
H11B H -0.0095 0.3100 -0.0235 0.236 Uiso 1 1 calc R U . . .
H11C H -0.0236 0.2049 0.0369 0.236 Uiso 1 1 calc R U . . .
C12 C 0.2280(2) 0.4433(4) 0.3565(2) 0.0310(9) Uani 1 1 d . . . . .
C13 C 0.2003(3) 0.5795(6) 0.4513(3) 0.0549(15) Uani 1 1 d . . . . .
H13A H 0.1768 0.6600 0.4548 0.082 Uiso 1 1 calc R U . . .
H13B H 0.2448 0.5847 0.4841 0.082 Uiso 1 1 calc R U . . .
H13C H 0.1763 0.5084 0.4688 0.082 Uiso 1 1 calc R U . . .
C14 C 0.1755(2) 0.4895(4) 0.0240(3) 0.0372(10) Uani 1 1 d . . . . .
C15 C 0.1237(3) 0.5199(5) -0.0368(3) 0.0446(12) Uani 1 1 d . . . . .
H15 H 0.0828 0.5494 -0.0275 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1331(3) 0.5063(5) -0.1116(3) 0.0496(13) Uani 1 1 d . . . . .
H16 H 0.0985 0.5269 -0.1545 0.060 Uiso 1 1 calc R U . . .
C17 C 0.1924(3) 0.4629(5) -0.1237(3) 0.0481(13) Uani 1 1 d . . . . .
H17 H 0.1997 0.4551 -0.1747 0.058 Uiso 1 1 calc R U . . .
C18 C 0.2421(3) 0.4305(4) -0.0598(3) 0.0385(11) Uani 1 1 d . . . . .
H18 H 0.2827 0.3977 -0.0680 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3270(2) 0.5462(4) 0.2620(2) 0.0273(8) Uani 1 1 d . . . . .
C20 C 0.3587(2) 0.6037(4) 0.3306(2) 0.0330(9) Uani 1 1 d . . . . .
H20 H 0.3344 0.6456 0.3631 0.040 Uiso 1 1 calc R U . . .
C21 C 0.4274(2) 0.5982(5) 0.3505(2) 0.0385(11) Uani 1 1 d . . . . .
H21 H 0.4506 0.6374 0.3969 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4616(2) 0.5361(5) 0.3030(2) 0.0370(10) Uani 1 1 d . . . . .
H22 H 0.5084 0.5304 0.3164 0.044 Uiso 1 1 calc R U . . .
C23 C 0.4261(2) 0.4816(4) 0.2345(2) 0.0297(8) Uani 1 1 d . . . . .
H23 H 0.4494 0.4386 0.2012 0.036 Uiso 1 1 calc R U . . .
C24 C 0.29402(19) 0.1493(4) 0.1682(2) 0.0239(8) Uani 1 1 d . . . . .
H24 H 0.2604 0.0799 0.1531 0.029 Uiso 1 1 calc R U . . .
C25 C 0.33267(18) 0.1604(4) 0.1048(2) 0.0233(7) Uani 1 1 d . . . . .
C26 C 0.3556(2) 0.0489(4) 0.0766(2) 0.0274(8) Uani 1 1 d . . . . .
H26 H 0.3432 -0.0325 0.0929 0.033 Uiso 1 1 calc R U . . .
C27 C 0.3964(2) 0.0570(4) 0.0250(2) 0.0309(9) Uani 1 1 d . . . . .
H27 H 0.4126 -0.0186 0.0056 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4138(2) 0.1776(4) 0.0015(2) 0.0285(8) Uani 1 1 d . . . . .
H28 H 0.4419 0.1860 -0.0341 0.034 Uiso 1 1 calc R U . . .
C29 C 0.38883(19) 0.2845(4) 0.0315(2) 0.0255(8) Uani 1 1 d . . . . .
H29 H 0.4004 0.3669 0.0159 0.031 Uiso 1 1 calc R U . . .
C30 C 0.34286(19) 0.1059(4) 0.2409(2) 0.0234(7) Uani 1 1 d . . . . .
C31 C 0.3311(2) -0.0022(4) 0.2812(2) 0.0320(9) Uani 1 1 d . . . . .
H31 H 0.2921 -0.0514 0.2643 0.038 Uiso 1 1 calc R U . . .
C32 C 0.3776(3) -0.0374(5) 0.3468(3) 0.0410(11) Uani 1 1 d . . . . .
H32 H 0.3708 -0.1110 0.3758 0.049 Uiso 1 1 calc R U . . .
C33 C 0.4338(2) 0.0362(5) 0.3692(2) 0.0365(10) Uani 1 1 d . . . . .
H33 H 0.4662 0.0149 0.4141 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4419(2) 0.1417(4) 0.3247(2) 0.0298(9) Uani 1 1 d . . . . .
H34 H 0.4807 0.1920 0.3401 0.036 Uiso 1 1 calc R U . . .
C35 C 0.2512(3) 0.6813(4) 0.1254(3) 0.0386(10) Uani 1 1 d . . . . .
H35A H 0.2961 0.7071 0.1506 0.058 Uiso 1 1 calc R U . . .
H35B H 0.2194 0.7397 0.1410 0.058 Uiso 1 1 calc R U . . .
H35C H 0.2462 0.6847 0.0691 0.058 Uiso 1 1 calc R U . . .
F13 F 0.33950(13) 0.7533(3) -0.01079(14) 0.0395(6) Uani 1 1 d . . . . .
F12 F 0.40531(14) 0.7631(2) 0.10991(15) 0.0405(6) Uani 1 1 d . . . . .
F11 F 0.37868(16) 0.5706(2) 0.05231(16) 0.0415(7) Uani 1 1 d . . . . .
F14 F 0.44811(13) 0.7032(3) 0.00665(16) 0.0447(7) Uani 1 1 d . . . . .
B1 B 0.3933(2) 0.6980(4) 0.0399(3) 0.0280(9) Uani 1 1 d . . . . .
F21 F 0.1249(7) -0.0411(7) 0.0889(5) 0.256(7) Uani 1 1 d D . . . .
F22 F 0.0731(3) -0.0272(6) 0.1858(4) 0.126(2) Uani 1 1 d D . . . .
F23 F 0.0988(2) -0.2104(4) 0.1381(4) 0.109(2) Uani 1 1 d D . . . .
F24 F 0.1755(2) -0.0783(7) 0.2028(4) 0.151(3) Uani 1 1 d D . . . .
B2 B 0.1171(3) -0.0925(6) 0.1560(4) 0.0628(19) Uani 1 1 d D . . . .
C92 C 0.0851(9) 0.3190(18) 0.3175(10) 0.059(7) Uani 0.34(2) 1 d D . P A 1
H92A H 0.0718 0.2346 0.3330 0.088 Uiso 0.34(2) 1 calc R U P A 1
H92B H 0.0457 0.3698 0.2958 0.088 Uiso 0.34(2) 1 calc R U P A 1
H92C H 0.1112 0.3632 0.3627 0.088 Uiso 0.34(2) 1 calc R U P A 1
C91 C 0.0583(7) 0.274(2) 0.2650(16) 0.042(9) Uani 0.22(2) 1 d D . P A 2
H91A H 0.0577 0.1914 0.2917 0.064 Uiso 0.22(2) 1 calc R U P A 2
H91B H 0.0310 0.2673 0.2125 0.064 Uiso 0.22(2) 1 calc R U P A 2
H91C H 0.0407 0.3409 0.2935 0.064 Uiso 0.22(2) 1 calc R U P A 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
Cu N4 1.984(3) . ?
Cu N3 2.003(3) . ?
Cu N2 2.040(3) . ?
Cu N1 2.047(3) . ?
Cu N7 2.237(3) . ?
O1 C10 1.184(6) . ?
O2 C10 1.301(7) . ?
O2 C11 1.455(7) . ?
O3 C12 1.203(6) . ?
O4 C12 1.333(6) . ?
O4 C13 1.452(6) . ?
O5 C9 1.383(6) . ?
O6 C9 1.393(6) . ?
O6 C91 1.405(14) . ?
O6 C92 1.414(15) . ?
N1 C18 1.337(6) . ?
N1 C14 1.350(6) . ?
N2 C23 1.330(5) . ?
N2 C19 1.342(5) . ?
N3 C4 1.492(5) . ?
N3 C2 1.493(6) . ?
N3 C35 1.502(5) . ?
N4 C25 1.345(5) . ?
N4 C29 1.346(5) . ?
N5 C34 1.336(5) . ?
N5 C30 1.344(5) . ?
N7 C6 1.479(5) . ?
N7 C8 1.483(5) . ?
N7 C24 1.503(5) . ?
C1 C8 1.531(6) . ?
C1 C10 1.537(6) . ?
C1 C2 1.556(7) . ?
C1 C9 1.568(6) . ?
C2 C14 1.508(6) . ?
C2 H2 1.0000 . ?
C4 C19 1.521(6) . ?
C4 C5 1.553(6) . ?
C4 H4 1.0000 . ?
C5 C6 1.533(5) . ?
C5 C12 1.539(6) . ?
C5 C9 1.564(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.384(6) . ?
C15 C16 1.387(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.386(6) . ?
C20 C21 1.394(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.516(5) . ?
C24 C30 1.526(5) . ?
C24 H24 1.0000 . ?
C25 C26 1.390(5) . ?
C26 C27 1.375(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.383(6) . ?
C31 C32 1.390(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
F13 B1 1.396(5) . ?
F12 B1 1.388(5) . ?
F11 B1 1.392(5) . ?
F14 B1 1.390(6) . ?
F21 B2 1.345(9) . ?
F22 B2 1.335(8) . ?
F23 B2 1.305(7) . ?
F24 B2 1.321(8) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
Cu F11 2.637(3) . ?

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
N4 Cu N3 168.79(14) . . ?
N4 Cu N2 105.01(13) . . ?
N3 Cu N2 80.73(14) . . ?
N4 Cu N1 96.22(13) . . ?
N3 Cu N1 80.89(14) . . ?
N2 Cu N1 154.62(13) . . ?
N4 Cu N7 82.81(12) . . ?
N3 Cu N7 87.41(13) . . ?
N2 Cu N7 91.97(12) . . ?
N1 Cu N7 104.53(14) . . ?
C10 O2 C11 116.9(5) . . ?
C12 O4 C13 115.9(4) . . ?
C9 O6 C91 130.8(9) . . ?
C9 O6 C92 121.9(8) . . ?
C18 N1 C14 119.1(4) . . ?
C18 N1 Cu 129.3(3) . . ?
C14 N1 Cu 111.3(3) . . ?
C23 N2 C19 119.9(3) . . ?
C23 N2 Cu 127.4(3) . . ?
C19 N2 Cu 112.7(3) . . ?
C4 N3 C2 116.7(3) . . ?
C4 N3 C35 107.6(3) . . ?
C2 N3 C35 109.3(3) . . ?
C4 N3 Cu 107.7(2) . . ?
C2 N3 Cu 104.9(2) . . ?
C35 N3 Cu 110.5(3) . . ?
C25 N4 C29 118.8(3) . . ?
C25 N4 Cu 115.8(3) . . ?
C29 N4 Cu 124.8(3) . . ?
C34 N5 C30 117.4(4) . . ?
C6 N7 C8 109.6(3) . . ?
C6 N7 C24 112.4(3) . . ?
C8 N7 C24 108.5(3) . . ?
C6 N7 Cu 115.1(2) . . ?
C8 N7 Cu 104.3(2) . . ?
C24 N7 Cu 106.4(2) . . ?
C8 C1 C10 109.7(4) . . ?
C8 C1 C2 116.6(4) . . ?
C10 C1 C2 105.2(4) . . ?
C8 C1 C9 109.8(3) . . ?
C10 C1 C9 109.0(4) . . ?
C2 C1 C9 106.3(3) . . ?
N3 C2 C14 106.0(4) . . ?
N3 C2 C1 112.7(3) . . ?
C14 C2 C1 111.7(4) . . ?
N3 C2 H2 108.8 . . ?
C14 C2 H2 108.8 . . ?
C1 C2 H2 108.8 . . ?
N3 C4 C19 105.6(3) . . ?
N3 C4 C5 114.0(3) . . ?
C19 C4 C5 110.4(3) . . ?
N3 C4 H4 108.9 . . ?
C19 C4 H4 108.9 . . ?
C5 C4 H4 108.9 . . ?
C6 C5 C12 106.4(3) . . ?
C6 C5 C4 113.9(3) . . ?
C12 C5 C4 109.8(3) . . ?
C6 C5 C9 108.6(3) . . ?
C12 C5 C9 108.6(3) . . ?
C4 C5 C9 109.4(3) . . ?
N7 C6 C5 111.2(3) . . ?
N7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N7 C8 C1 112.2(3) . . ?
N7 C8 H8A 109.2 . . ?
C1 C8 H8A 109.2 . . ?
N7 C8 H8B 109.2 . . ?
C1 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
O5 C9 O6 113.1(4) . . ?
O5 C9 C5 109.6(4) . . ?
O6 C9 C5 108.6(4) . . ?
O5 C9 C1 109.9(4) . . ?
O6 C9 C1 109.6(4) . . ?
C5 C9 C1 105.8(3) . . ?
O1 C10 O2 123.7(5) . . ?
O1 C10 C1 124.8(5) . . ?
O2 C10 C1 110.8(4) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 O4 124.5(4) . . ?
O3 C12 C5 124.0(4) . . ?
O4 C12 C5 111.5(4) . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C15 122.2(4) . . ?
N1 C14 C2 115.1(4) . . ?
C15 C14 C2 122.7(4) . . ?
C14 C15 C16 118.2(5) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.0(5) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
N1 C18 C17 121.5(4) . . ?
N1 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
N2 C19 C20 121.9(4) . . ?
N2 C19 C4 115.7(3) . . ?
C20 C19 C4 122.4(4) . . ?
C19 C20 C21 118.0(4) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 118.5(4) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
N2 C23 C22 121.6(4) . . ?
N2 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
N7 C24 C25 112.2(3) . . ?
N7 C24 C30 113.9(3) . . ?
C25 C24 C30 106.6(3) . . ?
N7 C24 H24 108.0 . . ?
C25 C24 H24 108.0 . . ?
C30 C24 H24 108.0 . . ?
N4 C25 C26 121.4(4) . . ?
N4 C25 C24 119.8(3) . . ?
C26 C25 C24 118.6(3) . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 119.2(4) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C29 C28 C27 118.0(4) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
N4 C29 C28 122.9(4) . . ?
N4 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
N5 C30 C31 123.1(4) . . ?
N5 C30 C24 115.7(3) . . ?
C31 C30 C24 121.1(4) . . ?
C30 C31 C32 118.6(4) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C33 C32 C31 118.9(4) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C34 118.5(4) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
N5 C34 C33 123.5(4) . . ?
N5 C34 H34 118.3 . . ?
C33 C34 H34 118.3 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F12 B1 F14 110.7(4) . . ?
F12 B1 F11 109.2(3) . . ?
F14 B1 F11 109.3(4) . . ?
F12 B1 F13 109.7(4) . . ?
F14 B1 F13 109.0(3) . . ?
F11 B1 F13 108.9(4) . . ?
F23 B2 F24 115.9(6) . . ?
F23 B2 F22 112.9(6) . . ?
F24 B2 F22 108.0(6) . . ?
F23 B2 F21 104.2(6) . . ?
F24 B2 F21 103.9(7) . . ?
F22 B2 F21 111.7(7) . . ?
O6 C92 H92A 109.5 . . ?
O6 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O6 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O6 C91 H91A 109.5 . . ?
O6 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
O6 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?

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
C4 N3 C2 C14 -167.8(3) . . . . ?
C35 N3 C2 C14 69.8(4) . . . . ?
Cu N3 C2 C14 -48.7(4) . . . . ?
C4 N3 C2 C1 -45.4(5) . . . . ?
C35 N3 C2 C1 -167.7(3) . . . . ?
Cu N3 C2 C1 73.7(4) . . . . ?
C8 C1 C2 N3 -63.8(5) . . . . ?
C10 C1 C2 N3 174.4(4) . . . . ?
C9 C1 C2 N3 58.8(4) . . . . ?
C8 C1 C2 C14 55.4(5) . . . . ?
C10 C1 C2 C14 -66.5(4) . . . . ?
C9 C1 C2 C14 178.0(3) . . . . ?
C2 N3 C4 C19 161.7(3) . . . . ?
C35 N3 C4 C19 -75.0(4) . . . . ?
Cu N3 C4 C19 44.1(3) . . . . ?
C2 N3 C4 C5 40.4(5) . . . . ?
C35 N3 C4 C5 163.6(3) . . . . ?
Cu N3 C4 C5 -77.2(4) . . . . ?
N3 C4 C5 C6 71.9(4) . . . . ?
C19 C4 C5 C6 -46.8(4) . . . . ?
N3 C4 C5 C12 -169.0(3) . . . . ?
C19 C4 C5 C12 72.4(4) . . . . ?
N3 C4 C5 C9 -49.9(4) . . . . ?
C19 C4 C5 C9 -168.5(3) . . . . ?
C8 N7 C6 C5 -59.9(4) . . . . ?
C24 N7 C6 C5 179.4(3) . . . . ?
Cu N7 C6 C5 57.3(3) . . . . ?
C12 C5 C6 N7 179.8(3) . . . . ?
C4 C5 C6 N7 -59.1(4) . . . . ?
C9 C5 C6 N7 63.1(4) . . . . ?
C6 N7 C8 C1 57.8(4) . . . . ?
C24 N7 C8 C1 -179.2(3) . . . . ?
Cu N7 C8 C1 -66.0(4) . . . . ?
C10 C1 C8 N7 -178.6(4) . . . . ?
C2 C1 C8 N7 62.0(5) . . . . ?
C9 C1 C8 N7 -58.8(5) . . . . ?
C91 O6 C9 O5 34.3(18) . . . . ?
C92 O6 C9 O5 -21.7(11) . . . . ?
C91 O6 C9 C5 156.2(17) . . . . ?
C92 O6 C9 C5 100.2(11) . . . . ?
C91 O6 C9 C1 -88.7(17) . . . . ?
C92 O6 C9 C1 -144.7(10) . . . . ?
C6 C5 C9 O5 -179.1(4) . . . . ?
C12 C5 C9 O5 65.7(5) . . . . ?
C4 C5 C9 O5 -54.1(5) . . . . ?
C6 C5 C9 O6 56.9(4) . . . . ?
C12 C5 C9 O6 -58.4(4) . . . . ?
C4 C5 C9 O6 -178.2(3) . . . . ?
C6 C5 C9 C1 -60.6(4) . . . . ?
C12 C5 C9 C1 -175.9(3) . . . . ?
C4 C5 C9 C1 64.3(4) . . . . ?
C8 C1 C9 O5 177.0(4) . . . . ?
C10 C1 C9 O5 -62.8(5) . . . . ?
C2 C1 C9 O5 50.1(4) . . . . ?
C8 C1 C9 O6 -58.1(4) . . . . ?
C10 C1 C9 O6 62.0(5) . . . . ?
C2 C1 C9 O6 175.0(3) . . . . ?
C8 C1 C9 C5 58.7(4) . . . . ?
C10 C1 C9 C5 178.9(4) . . . . ?
C2 C1 C9 C5 -68.2(4) . . . . ?
C11 O2 C10 O1 -4.7(14) . . . . ?
C11 O2 C10 C1 -175.7(10) . . . . ?
C8 C1 C10 O1 177.1(5) . . . . ?
C2 C1 C10 O1 -56.7(7) . . . . ?
C9 C1 C10 O1 56.9(7) . . . . ?
C8 C1 C10 O2 -12.1(7) . . . . ?
C2 C1 C10 O2 114.1(6) . . . . ?
C9 C1 C10 O2 -132.3(6) . . . . ?
C13 O4 C12 O3 -6.9(7) . . . . ?
C13 O4 C12 C5 173.5(4) . . . . ?
C6 C5 C12 O3 -7.3(5) . . . . ?
C4 C5 C12 O3 -130.9(4) . . . . ?
C9 C5 C12 O3 109.5(5) . . . . ?
C6 C5 C12 O4 172.4(3) . . . . ?
C4 C5 C12 O4 48.8(4) . . . . ?
C9 C5 C12 O4 -70.8(4) . . . . ?
C18 N1 C14 C15 1.0(7) . . . . ?
Cu N1 C14 C15 175.4(4) . . . . ?
C18 N1 C14 C2 -178.3(4) . . . . ?
Cu N1 C14 C2 -3.9(5) . . . . ?
N3 C2 C14 N1 35.3(5) . . . . ?
C1 C2 C14 N1 -87.8(5) . . . . ?
N3 C2 C14 C15 -144.0(5) . . . . ?
C1 C2 C14 C15 92.9(5) . . . . ?
N1 C14 C15 C16 -1.6(8) . . . . ?
C2 C14 C15 C16 177.6(5) . . . . ?
C14 C15 C16 C17 0.3(9) . . . . ?
C15 C16 C17 C18 1.4(9) . . . . ?
C14 N1 C18 C17 0.9(7) . . . . ?
Cu N1 C18 C17 -172.3(4) . . . . ?
C16 C17 C18 N1 -2.1(8) . . . . ?
C23 N2 C19 C20 2.1(6) . . . . ?
Cu N2 C19 C20 -176.0(3) . . . . ?
C23 N2 C19 C4 -177.5(4) . . . . ?
Cu N2 C19 C4 4.4(4) . . . . ?
N3 C4 C19 N2 -32.1(5) . . . . ?
C5 C4 C19 N2 91.6(4) . . . . ?
N3 C4 C19 C20 148.3(4) . . . . ?
C5 C4 C19 C20 -88.0(5) . . . . ?
N2 C19 C20 C21 -1.0(6) . . . . ?
C4 C19 C20 C21 178.6(4) . . . . ?
C19 C20 C21 C22 -0.6(7) . . . . ?
C20 C21 C22 C23 1.2(7) . . . . ?
C19 N2 C23 C22 -1.5(6) . . . . ?
Cu N2 C23 C22 176.3(3) . . . . ?
C21 C22 C23 N2 -0.2(7) . . . . ?
C6 N7 C24 C25 -141.1(3) . . . . ?
C8 N7 C24 C25 97.5(4) . . . . ?
Cu N7 C24 C25 -14.2(3) . . . . ?
C6 N7 C24 C30 -19.9(4) . . . . ?
C8 N7 C24 C30 -141.2(3) . . . . ?
Cu N7 C24 C30 107.0(3) . . . . ?
C29 N4 C25 C26 -1.0(5) . . . . ?
Cu N4 C25 C26 170.8(3) . . . . ?
C29 N4 C25 C24 173.2(3) . . . . ?
Cu N4 C25 C24 -15.0(4) . . . . ?
N7 C24 C25 N4 20.3(4) . . . . ?
C30 C24 C25 N4 -105.1(4) . . . . ?
N7 C24 C25 C26 -165.4(3) . . . . ?
C30 C24 C25 C26 69.3(4) . . . . ?
N4 C25 C26 C27 0.9(6) . . . . ?
C24 C25 C26 C27 -173.4(3) . . . . ?
C25 C26 C27 C28 -0.4(6) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C25 N4 C29 C28 0.6(5) . . . . ?
Cu N4 C29 C28 -170.4(3) . . . . ?
C27 C28 C29 N4 -0.1(6) . . . . ?
C34 N5 C30 C31 -2.4(6) . . . . ?
C34 N5 C30 C24 179.8(3) . . . . ?
N7 C24 C30 N5 -71.9(4) . . . . ?
C25 C24 C30 N5 52.4(4) . . . . ?
N7 C24 C30 C31 110.3(4) . . . . ?
C25 C24 C30 C31 -125.4(4) . . . . ?
N5 C30 C31 C32 2.0(6) . . . . ?
C24 C30 C31 C32 179.6(4) . . . . ?
C30 C31 C32 C33 -0.4(7) . . . . ?
C31 C32 C33 C34 -0.6(7) . . . . ?
C30 N5 C34 C33 1.3(6) . . . . ?
C32 C33 C34 N5 0.2(7) . . . . ?

_refine_diff_density_max         2.137
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.127

_shelxl_version_number           2013-3

_cell_oxdiff_length_a            20.7523(4)
_cell_oxdiff_length_b            10.42497(16)
_cell_oxdiff_length_c            17.6917(3)
_cell_oxdiff_angle_alpha         89.9729(12)
_cell_oxdiff_angle_beta          102.3259(14)
_cell_oxdiff_angle_gamma         89.9580(14)
_cell_oxdiff_volume              3739.23(11)
_cell_oxdiff_measurement_reflns_used 40945
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5 0 11 0.0557 -4.9907 -0.0001 11.0056 0.1407 -0.6203 0.7367
-13 0 0 0.0111 -13.0058 0.0064 0.0099 0.9872 0.0011 0.0413
13 0 0 0.0155 13.0058 -0.0064 -0.0099 -0.9872 -0.0011 -0.0413
4 2 -11 0.0566 3.9939 2.0013 -11.0050 -0.0562 0.3952 -0.9249
2 -7 -1 0.0818 1.9873 -7.0032 -1.0010 -0.1600 0.8443 0.5981
-2 7 1 0.0874 -1.9873 7.0032 1.0010 0.1600 -0.8443 -0.5981
_diffrn_radiation_monochromator  mirror
_diffrn_orient_matrix_UB_11      -0.0759211000
_diffrn_orient_matrix_UB_12      0.0043940000
_diffrn_orient_matrix_UB_13      -0.0216479000
_diffrn_orient_matrix_UB_21      -0.0001831000
_diffrn_orient_matrix_UB_22      -0.1125442000
_diffrn_orient_matrix_UB_23      -0.0564460000
_diffrn_orient_matrix_UB_31      -0.0031748000
_diffrn_orient_matrix_UB_32      -0.0956671000
_diffrn_orient_matrix_UB_33      0.0654979000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   42.00   67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -67.00   -1.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -120.0000 66

#__ type_ start__ end____ width___ exp.time_
  3 omega  -29.00   18.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega   22.00   64.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega  -68.00  -24.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  120.0000 44

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00   17.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
  7 omega  -16.00   14.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega  -24.00   62.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       -3.5000   57.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
  9 omega  -13.00   36.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0000   79.0000   67.4739 49

#__ type_ start__ end____ width___ exp.time_
 10 omega    7.00   32.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   79.0000  -58.6791 25

#__ type_ start__ end____ width___ exp.time_
 11 omega    7.00   36.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   80.0000  174.5541 29

#__ type_ start__ end____ width___ exp.time_
 12 omega   11.00   36.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   79.0000 -139.2413 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   11.00   40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   79.0000   81.3484 29

#__ type_ start__ end____ width___ exp.time_
 14 omega   15.00   40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000  -72.5386 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   15.00   40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000  146.8481 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   15.00   40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000   93.3014 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   14.00   39.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000    5.9825 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   79.00  105.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   77.0000  -31.4005 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   18.00   47.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   77.0000  -31.4005 29

#__ type_ start__ end____ width___ exp.time_
 20 omega   15.00   40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000 -161.7342 25

#__ type_ start__ end____ width___ exp.time_
 21 omega   20.00   46.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000   -5.4129 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   18.00   43.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000 -150.3325 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   20.00   46.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000 -111.0801 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   19.00   44.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000   54.7903 25

#__ type_ start__ end____ width___ exp.time_
 25 omega   19.00   44.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000   17.1455 25

#__ type_ start__ end____ width___ exp.time_
 26 omega   33.00   84.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000   60.0000 51

#__ type_ start__ end____ width___ exp.time_
 27 omega   98.00  124.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000    1.5390 26

#__ type_ start__ end____ width___ exp.time_
 28 omega   29.00   54.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000 -149.0217 25

#__ type_ start__ end____ width___ exp.time_
 29 omega   83.00  110.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000 -149.0217 27

#__ type_ start__ end____ width___ exp.time_
 30 omega   30.00   56.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -70.2151 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   34.00   61.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   68.0000  172.9999 27

#__ type_ start__ end____ width___ exp.time_
 32 omega  103.00  128.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  120.6129 25

#__ type_ start__ end____ width___ exp.time_
 33 omega   29.00   55.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000    1.5390 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   29.00   55.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  130.3306 26

#__ type_ start__ end____ width___ exp.time_
 35 omega   29.00   55.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000   65.3602 26

#__ type_ start__ end____ width___ exp.time_
 36 omega   31.00   57.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  109.6391 26

#__ type_ start__ end____ width___ exp.time_
 37 omega   30.00   56.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   94.6885 26

#__ type_ start__ end____ width___ exp.time_
 38 omega   31.00   57.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  120.6129 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   43.00   69.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   64.0000 -118.0862 26

#__ type_ start__ end____ width___ exp.time_
 40 omega   43.00   70.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   61.0000 -145.1213 27

#__ type_ start__ end____ width___ exp.time_
 41 omega   38.00   66.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   74.0000   21.3042 28

#__ type_ start__ end____ width___ exp.time_
 42 omega   87.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000   50.1156 36

#__ type_ start__ end____ width___ exp.time_
 43 omega   44.00   70.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000   50.1156 26

#__ type_ start__ end____ width___ exp.time_
 44 omega   34.00   60.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   75.0000  -20.6154 26

#__ type_ start__ end____ width___ exp.time_
 45 omega   -9.00   94.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000  -80.0000   11.6701 103

#__ type_ start__ end____ width___ exp.time_
 46 omega   42.00   82.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   68.0000  -39.7633 40

#__ type_ start__ end____ width___ exp.time_
 47 omega   36.00   62.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   77.0000  165.8160 26

#__ type_ start__ end____ width___ exp.time_
 48 omega   38.00   69.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000 -116.3346 31

#__ type_ start__ end____ width___ exp.time_
 49 omega   36.00   61.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   77.0000    0.1320 25

#__ type_ start__ end____ width___ exp.time_
 50 omega   36.00   62.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   77.0000   42.3959 26

#__ type_ start__ end____ width___ exp.time_
 51 omega   40.00  133.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   70.0000   94.1874 93

#__ type_ start__ end____ width___ exp.time_
 52 omega   38.00   81.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000  126.5370 43

#__ type_ start__ end____ width___ exp.time_
 53 omega   42.00   67.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   73.0000 -106.0257 25

#__ type_ start__ end____ width___ exp.time_
 54 omega   47.00   79.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   66.0000   41.4072 32

#__ type_ start__ end____ width___ exp.time_
 55 omega   46.00   78.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   67.0000  151.9422 32

#__ type_ start__ end____ width___ exp.time_
 56 omega   50.00   81.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   60.0000 -133.1119 31

#__ type_ start__ end____ width___ exp.time_
 57 omega   48.00  136.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   64.0000  -17.7021 88

#__ type_ start__ end____ width___ exp.time_
 58 omega   46.00   85.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   74.0000 -104.7434 39

#__ type_ start__ end____ width___ exp.time_
 59 omega   56.00   81.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   58.0000 -167.9922 25

#__ type_ start__ end____ width___ exp.time_
 60 omega   56.00   85.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   70.0000   59.8720 29

#__ type_ start__ end____ width___ exp.time_
 61 omega   46.00   85.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   75.0000  -96.2881 39

#__ type_ start__ end____ width___ exp.time_
 62 omega    3.00  104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -79.0000 -136.5691 101

#__ type_ start__ end____ width___ exp.time_
 63 omega   57.00   83.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   65.0000   -9.0113 26

#__ type_ start__ end____ width___ exp.time_
 64 omega   48.00   78.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   77.0000  -71.9036 30

#__ type_ start__ end____ width___ exp.time_
 65 omega   69.00  136.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   56.0000   13.0914 67

#__ type_ start__ end____ width___ exp.time_
 66 omega   52.00  115.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   70.0000  149.4492 63

#__ type_ start__ end____ width___ exp.time_
 67 omega   75.00  101.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000  158.4276 26

#__ type_ start__ end____ width___ exp.time_
 68 omega   52.00   77.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   70.0000 -171.4234 25

#__ type_ start__ end____ width___ exp.time_
 69 omega   56.00   94.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   49.0000 -103.5196 38

#__ type_ start__ end____ width___ exp.time_
 70 omega   57.00  143.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   68.0000  -99.0021 86

#__ type_ start__ end____ width___ exp.time_
 71 omega   58.00   84.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -79.0000 -150.7973 26

#__ type_ start__ end____ width___ exp.time_
 72 omega   57.00  112.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   67.0000  -35.2014 55

#__ type_ start__ end____ width___ exp.time_
 73 omega   67.00   93.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -80.0000  -70.6220 26

#__ type_ start__ end____ width___ exp.time_
 74 omega   54.00  123.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   74.0000   76.0723 69

#__ type_ start__ end____ width___ exp.time_
 75 omega   59.00   93.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   65.0000   -6.0987 34

#__ type_ start__ end____ width___ exp.time_
 76 omega   53.00   79.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   77.0000  -67.3400 26

#__ type_ start__ end____ width___ exp.time_
 77 omega   11.00   77.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -79.0000  138.0169 66

#__ type_ start__ end____ width___ exp.time_
 78 omega   57.00   83.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   75.0000   31.3550 26

#__ type_ start__ end____ width___ exp.time_
 79 omega   57.00   84.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   75.0000  108.5713 27

#__ type_ start__ end____ width___ exp.time_
 80 omega   65.00   98.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   58.0000  -19.3170 33

#__ type_ start__ end____ width___ exp.time_
 81 omega   64.00  132.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   50.0000 -104.0639 68

#__ type_ start__ end____ width___ exp.time_
 82 omega   78.00  129.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   61.0000   40.0189 51

#__ type_ start__ end____ width___ exp.time_
 83 omega   70.00  158.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   56.0000   93.0822 88

#__ type_ start__ end____ width___ exp.time_
 84 omega   61.00   89.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   75.0000  -75.7778 28

#__ type_ start__ end____ width___ exp.time_
 85 omega   68.00  158.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   61.0000  -94.8840 90

#__ type_ start__ end____ width___ exp.time_
 86 omega   61.00   92.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   75.0000  171.6989 31

#__ type_ start__ end____ width___ exp.time_
 87 omega  107.00  140.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   58.0000 -144.8652 33

#__ type_ start__ end____ width___ exp.time_
 88 omega   69.00  102.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   58.0000 -144.8652 33

#__ type_ start__ end____ width___ exp.time_
 89 omega   69.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   41.0000   12.4950 35

#__ type_ start__ end____ width___ exp.time_
 90 omega   73.00   98.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   40.0000 -175.0169 25

#__ type_ start__ end____ width___ exp.time_
 91 omega   72.00  101.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   62.0000   19.5152 29

#__ type_ start__ end____ width___ exp.time_
 92 omega   81.00  107.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000   60.0000  105.1742 26

#__ type_ start__ end____ width___ exp.time_
 93 omega   74.00  100.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000   76.0000  118.9630 26

#__ type_ start__ end____ width___ exp.time_
 94 omega   39.00   65.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  178.8725 26

#__ type_ start__ end____ width___ exp.time_
 95 omega   85.00  175.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
 96 omega   85.00  121.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
 97 omega   85.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 98 omega   80.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
 99 omega   80.00  175.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
100 omega   85.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
101 omega   87.00  175.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
102 omega   78.00  103.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
103 omega  114.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 64

#__ type_ start__ end____ width___ exp.time_
104 omega   78.00  103.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
105 omega   78.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
106 omega   78.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
107 omega   87.00  113.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
108 omega   78.00  176.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
109 omega   78.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
110 omega  134.00  161.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
111 omega   79.00  105.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
112 omega   85.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
113 omega   85.00  175.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
114 omega  141.00  167.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
115 omega   87.00  121.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
116 omega   38.00  140.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  -42.1134 102

#__ type_ start__ end____ width___ exp.time_
117 omega   85.00  175.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
118 omega  138.00  164.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   76.0000   89.4477 26

#__ type_ start__ end____ width___ exp.time_
119 omega   79.00  105.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   76.0000   89.4477 26

#__ type_ start__ end____ width___ exp.time_
120 omega   70.00  140.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000    5.6794 70

#__ type_ start__ end____ width___ exp.time_
121 omega   78.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   52.9990 26

#__ type_ start__ end____ width___ exp.time_
122 omega   80.00  106.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
123 omega   45.00  102.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   77.6850 57

#__ type_ start__ end____ width___ exp.time_
124 omega   37.00  103.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  132.8233 66

#__ type_ start__ end____ width___ exp.time_
125 omega   78.00  110.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -105.7235 32

#__ type_ start__ end____ width___ exp.time_
126 omega   85.00  175.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
127 omega   41.00   67.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -105.7235 26

#__ type_ start__ end____ width___ exp.time_
128 omega   81.00  107.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
129 omega   85.00  158.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  120.0000 73

#__ type_ start__ end____ width___ exp.time_
130 omega   86.00  155.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000   30.0000 69

#__ type_ start__ end____ width___ exp.time_
131 omega   86.00  156.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  -60.0000 70

#__ type_ start__ end____ width___ exp.time_
132 omega   85.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
133 omega   40.00   95.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
134 omega   68.00  140.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  178.8725 72

;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Agilent EOS'
_diffrn_measurement_specimen_support 'polyimid foil'
_database_code_depnum_ccdc_archive 'CCDC 1030274'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_co_hr23
_audit_creation_date             
;
'Sat Jun 29 18:19:10 2013'
;
_audit_update_record             'Thu Jul 24 16:05:11 CEST 2014'

_audit_block_code                co_hr23
_audit_block_refno               1787
_audit_block_usercomment         'HR288, plate, blue'

_vrf_PLAT417_co_hr23             
;
PROBLEM: Short Inter D-H..H-D       H5     ..  H77A    ..       1.93 Ang.  
RESPONSE:  see _refine_special_details
;
_vrf_PLAT420_co_hr23             
;
PROBLEM: D-H Without Acceptor       O78    -   H78B   ...     Please Check 
RESPONSE: see _vrf_PLAT417_co_hr23
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C33 H34 Cu N6 O5, 2(B F4), 2(H2 O)'
_chemical_formula_sum            'C33 H38 B2 Cu F8 N6 O7'
_chemical_formula_weight         867.85
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_diffrn_ambient_temperature      110(1)
_chemical_oxdiff_formula         'C33 H38 N6 O7 Cu B2 F8'
_chemical_oxdiff_usercomment     'HR288, plate, blue'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.7553(3)
_cell_length_b                   10.30900(12)
_cell_length_c                   17.8036(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.2779(13)
_cell_angle_gamma                90
_cell_volume                     3707.55(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17472
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      25.5370
_cell_measurement_theta_min      3.5740
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            70356
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.695
_diffrn_reflns_theta_min         3.232
_diffrn_detector_area_resol_mean 15.9241
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   12.00   48.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8347   77.0000  120.0000 72

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00  -23.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8347   79.0000  -39.8201 54

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00  -19.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8347   79.0000  -71.4302 62

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00  -23.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8347   77.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
  5 omega  -50.00   11.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8347   79.0000   29.1181 122

#__ type_ start__ end____ width___ exp.time_
  6 omega  -12.00   87.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8347   77.0000  120.0000 198

#__ type_ start__ end____ width___ exp.time_
  7 omega   25.00   50.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8347  -80.0000  -81.6192 50

#__ type_ start__ end____ width___ exp.time_
  8 omega  -20.00   50.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8347  -79.0000 -168.4484 140

#__ type_ start__ end____ width___ exp.time_
  9 omega  -51.00   14.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8347  -57.0000  -30.0000 130

#__ type_ start__ end____ width___ exp.time_
 10 omega    5.00   76.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8347   57.0000 -120.0000 142

#__ type_ start__ end____ width___ exp.time_
 11 omega  -46.00   -1.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8347  -80.0000  -81.6192 90

#__ type_ start__ end____ width___ exp.time_
 12 omega   11.00   77.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8347   57.0000   30.0000 132

#__ type_ start__ end____ width___ exp.time_
 13 omega  -15.00   10.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8347   77.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
 14 omega   61.00   88.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8347   77.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
 15 omega  -47.00   48.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8347  -77.0000   90.0000 190

#__ type_ start__ end____ width___ exp.time_
 16 omega   10.00   79.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8347   57.0000  -60.0000 138

#__ type_ start__ end____ width___ exp.time_
 17 omega  -52.00   38.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8347  -57.0000  150.0000 180

#__ type_ start__ end____ width___ exp.time_
 18 omega  -52.00   38.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8347  -57.0000  -30.0000 180

#__ type_ start__ end____ width___ exp.time_
 19 omega   -5.00   86.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8347   57.0000   90.0000 182

#__ type_ start__ end____ width___ exp.time_
 20 omega  -11.00   16.50   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8347   38.0000  -60.0000 55

;
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0350327000
_diffrn_orient_matrix_UB_12      -0.0027705000
_diffrn_orient_matrix_UB_13      -0.0071559000
_diffrn_orient_matrix_UB_21      0.0004279000
_diffrn_orient_matrix_UB_22      -0.0615215000
_diffrn_orient_matrix_UB_23      -0.0177036000
_diffrn_orient_matrix_UB_31      0.0023769000
_diffrn_orient_matrix_UB_32      -0.0306547000
_diffrn_orient_matrix_UB_33      0.0362050000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5859
_reflns_number_total             7025
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-14); encifer 1.4 (CCDC, 2011)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_shelxl_version_number           2014-3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7025
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.042
_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)+(0.0386P)²+6.5101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1055
_refine_special_details          
;
 Hydrogen atoms of solvent water were placed to maximize hydrogen bonding (Nardelli, 1982).
 Disorder may lead to alternative positions.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.3 times of:
  All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Same fragment restrains
{F12, F11, F13, F14, B1}
as
{F21, F22, F23, F24, B2}
3.a Free rotating group:
 O77(H77A,H77B), O78(H78A,H78B)
3.b Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C25(H25)
3.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B)
3.d Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
 C23(H23), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
  C35(H35)
3.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
3.f Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Cu Cu 0.30064(2) 0.42187(3) 0.11158(2) 0.01417(10) Uani 1 1 d . . . . .
O1 O 0.03292(10) 0.4448(2) 0.09529(12) 0.0300(5) Uani 1 1 d . . . . .
O2 O 0.06529(10) 0.2524(2) 0.05730(12) 0.0314(5) Uani 1 1 d . . . . .
O3 O 0.25360(10) 0.3850(2) 0.39978(11) 0.0264(5) Uani 1 1 d . . . . .
O4 O 0.19315(10) 0.5628(2) 0.35808(11) 0.0253(5) Uani 1 1 d . . . . .
O5 O 0.11880(9) 0.31650(19) 0.25489(11) 0.0241(4) Uani 1 1 d . . . . .
H5 H 0.0972 0.3488 0.2848 0.036 Uiso 1 1 calc GR . . . .
N1 N 0.23251(11) 0.4387(2) 0.00836(13) 0.0183(5) Uani 1 1 d . . . . .
N2 N 0.36123(11) 0.4901(2) 0.21045(12) 0.0164(5) Uani 1 1 d . . . . .
N3 N 0.23920(11) 0.5488(2) 0.14280(12) 0.0160(5) Uani 1 1 d . . . . .
N4 N 0.34821(10) 0.2720(2) 0.08104(12) 0.0141(4) Uani 1 1 d . . . . .
N5 N 0.39765(11) 0.1782(2) 0.25928(13) 0.0203(5) Uani 1 1 d . . . . .
N7 N 0.25716(10) 0.2709(2) 0.17512(12) 0.0141(4) Uani 1 1 d . . . . .
C1 C 0.14757(13) 0.3829(3) 0.13709(15) 0.0180(6) Uani 1 1 d . . . . .
C2 C 0.17140(13) 0.5066(3) 0.10155(15) 0.0182(6) Uani 1 1 d . . . . .
H2 H 0.1396 0.5786 0.1036 0.022 Uiso 1 1 calc R . . . .
C4 C 0.25259(13) 0.5492(3) 0.22885(15) 0.0171(6) Uani 1 1 d . . . . .
H4 H 0.2341 0.6306 0.2461 0.021 Uiso 1 1 calc R . . . .
C5 C 0.22260(13) 0.4307(3) 0.26281(15) 0.0170(6) Uani 1 1 d . . . . .
C6 C 0.25891(13) 0.3036(3) 0.25667(14) 0.0159(5) Uani 1 1 d . . . . .
H6A H 0.3055 0.3115 0.2857 0.019 Uiso 1 1 calc R . . . .
H6B H 0.2381 0.2328 0.2802 0.019 Uiso 1 1 calc R . . . .
C8 C 0.18697(12) 0.2580(3) 0.13195(15) 0.0165(5) Uani 1 1 d . . . . .
H8A H 0.1661 0.1846 0.1534 0.020 Uiso 1 1 calc R . . . .
H8B H 0.1855 0.2386 0.0771 0.020 Uiso 1 1 calc R . . . .
C9 C 0.14920(13) 0.4170(3) 0.22130(15) 0.0181(6) Uani 1 1 d . . . . .
H9 H 0.1255 0.5008 0.2238 0.022 Uiso 1 1 calc R . . . .
C10 C 0.07469(14) 0.3647(3) 0.09476(16) 0.0225(6) Uani 1 1 d . . . . .
C11 C -0.00175(16) 0.2260(4) 0.0135(2) 0.0421(9) Uani 1 1 d . . . . .
H11A H -0.0148 0.2917 -0.0270 0.063 Uiso 1 1 calc GR . . . .
H11B H -0.0322 0.2286 0.0481 0.063 Uiso 1 1 calc GR . . . .
H11C H -0.0033 0.1399 -0.0102 0.063 Uiso 1 1 calc GR . . . .
C12 C 0.22635(13) 0.4549(3) 0.34874(16) 0.0194(6) Uani 1 1 d . . . . .
C13 C 0.18851(16) 0.5908(3) 0.43646(17) 0.0326(7) Uani 1 1 d . . . . .
H13A H 0.1625 0.6700 0.4370 0.049 Uiso 1 1 calc GR . . . .
H13B H 0.2330 0.6031 0.4690 0.049 Uiso 1 1 calc GR . . . .
H13C H 0.1668 0.5183 0.4564 0.049 Uiso 1 1 calc GR . . . .
C14 C 0.17424(13) 0.4850(3) 0.01871(16) 0.0199(6) Uani 1 1 d . . . . .
C15 C 0.12108(14) 0.5102(3) -0.04196(16) 0.0260(7) Uani 1 1 d . . . . .
H15 H 0.0804 0.5412 -0.0328 0.031 Uiso 1 1 calc R . . . .
C16 C 0.12832(16) 0.4895(3) -0.11657(17) 0.0317(7) Uani 1 1 d . . . . .
H16 H 0.0926 0.5057 -0.1595 0.038 Uiso 1 1 calc R . . . .
C17 C 0.18809(16) 0.4450(3) -0.12751(17) 0.0294(7) Uani 1 1 d . . . . .
H17 H 0.1944 0.4323 -0.1782 0.035 Uiso 1 1 calc R . . . .
C18 C 0.23897(15) 0.4189(3) -0.06390(16) 0.0231(6) Uani 1 1 d . . . . .
H18 H 0.2796 0.3859 -0.0718 0.028 Uiso 1 1 calc R . . . .
C19 C 0.32757(13) 0.5512(3) 0.25678(15) 0.0178(6) Uani 1 1 d . . . . .
C20 C 0.35956(15) 0.6082(3) 0.32562(16) 0.0239(6) Uani 1 1 d . . . . .
H20 H 0.3351 0.6518 0.3571 0.029 Uiso 1 1 calc R . . . .
C21 C 0.42794(15) 0.6005(3) 0.34767(17) 0.0288(7) Uani 1 1 d . . . . .
H21 H 0.4511 0.6391 0.3945 0.035 Uiso 1 1 calc R . . . .
C22 C 0.46208(14) 0.5360(3) 0.30091(17) 0.0285(7) Uani 1 1 d . . . . .
H22 H 0.5089 0.5289 0.3155 0.034 Uiso 1 1 calc R . . . .
C23 C 0.42708(13) 0.4820(3) 0.23243(16) 0.0216(6) Uani 1 1 d . . . . .
H23 H 0.4506 0.4378 0.2002 0.026 Uiso 1 1 calc R . . . .
C24 C 0.25217(15) 0.6818(3) 0.11626(17) 0.0227(6) Uani 1 1 d . . . . .
H24A H 0.2967 0.7095 0.1429 0.034 Uiso 1 1 calc GR . . . .
H24B H 0.2195 0.7424 0.1280 0.034 Uiso 1 1 calc GR . . . .
H24C H 0.2488 0.6806 0.0605 0.034 Uiso 1 1 calc GR . . . .
C25 C 0.29275(13) 0.1473(2) 0.16698(14) 0.0152(5) Uani 1 1 d . . . . .
H25 H 0.2590 0.0768 0.1531 0.018 Uiso 1 1 calc R . . . .
C26 C 0.33076(12) 0.1552(2) 0.10326(14) 0.0145(5) Uani 1 1 d . . . . .
C27 C 0.35194(13) 0.0417(3) 0.07518(15) 0.0179(6) Uani 1 1 d . . . . .
H27 H 0.3385 -0.0400 0.0911 0.022 Uiso 1 1 calc R . . . .
C28 C 0.39269(13) 0.0476(3) 0.02396(15) 0.0201(6) Uani 1 1 d . . . . .
H28 H 0.4074 -0.0297 0.0040 0.024 Uiso 1 1 calc R . . . .
C29 C 0.41189(13) 0.1682(3) 0.00205(15) 0.0191(6) Uani 1 1 d . . . . .
H29 H 0.4406 0.1749 -0.0323 0.023 Uiso 1 1 calc R . . . .
C30 C 0.38856(13) 0.2779(3) 0.03108(15) 0.0170(5) Uani 1 1 d . . . . .
H30 H 0.4012 0.3605 0.0156 0.020 Uiso 1 1 calc R . . . .
C31 C 0.34247(13) 0.1064(3) 0.23990(15) 0.0162(5) Uani 1 1 d . . . . .
C32 C 0.33058(15) -0.0005(3) 0.28228(16) 0.0239(6) Uani 1 1 d . . . . .
H32 H 0.2913 -0.0504 0.2664 0.029 Uiso 1 1 calc R . . . .
C33 C 0.37784(17) -0.0324(3) 0.34859(17) 0.0300(7) Uani 1 1 d . . . . .
H33 H 0.3713 -0.1048 0.3790 0.036 Uiso 1 1 calc R . . . .
C34 C 0.43402(15) 0.0415(3) 0.36973(16) 0.0273(7) Uani 1 1 d . . . . .
H34 H 0.4668 0.0215 0.4150 0.033 Uiso 1 1 calc R . . . .
C35 C 0.44205(14) 0.1457(3) 0.32384(16) 0.0244(6) Uani 1 1 d . . . . .
H35 H 0.4810 0.1968 0.3388 0.029 Uiso 1 1 calc R . . . .
F12 F 0.40555(8) 0.76002(16) 0.10755(9) 0.0276(4) Uani 1 1 d . . . . .
F11 F 0.37988(9) 0.56586(15) 0.04811(10) 0.0279(4) Uani 1 1 d . . . . .
F13 F 0.33969(8) 0.75158(16) -0.01390(9) 0.0270(4) Uani 1 1 d . . . . .
F14 F 0.44888(8) 0.70423(18) 0.00574(10) 0.0305(4) Uani 1 1 d . . . . .
B1 B 0.39383(15) 0.6960(3) 0.03700(18) 0.0193(7) Uani 1 1 d . . . . .
F21 F -0.18209(11) 0.3657(3) 0.27545(14) 0.0800(9) Uani 1 1 d . . . . .
F22 F -0.08247(16) 0.2856(3) 0.32580(16) 0.0876(9) Uani 1 1 d . . . . .
F23 F -0.09523(12) 0.4989(2) 0.30495(13) 0.0613(7) Uani 1 1 d . . . . .
F24 F -0.13246(13) 0.3997(3) 0.40106(14) 0.0711(8) Uani 1 1 d . . . . .
B2 B -0.12429(17) 0.3893(4) 0.3274(2) 0.0314(8) Uani 1 1 d . . . . .
O77 O 0.05150(12) 0.4378(3) 0.34547(15) 0.0503(7) Uani 1 1 d . . . . .
H77A H 0.0148 0.3994 0.3092 0.065 Uiso 1 1 d G . . . .
H77B H 0.0492 0.5303 0.3375 0.065 Uiso 1 1 d G . . . .
O78 O 0.02470(17) 0.6897(4) 0.29900(19) 0.0736(9) Uani 1 1 d . . . . .
H78A H 0.0082 0.6827 0.2449 0.096 Uiso 1 1 d G . . . .
H78B H 0.0670 0.7309 0.3097 0.096 Uiso 1 1 d G . . . .


_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
Cu N1 2.052(2) . ?
Cu N2 2.039(2) . ?
Cu N3 1.993(2) . ?
Cu N4 1.976(2) . ?
Cu N7 2.233(2) . ?
O1 C10 1.199(3) . ?
O2 C10 1.328(4) . ?
O2 C11 1.456(4) . ?
O3 C12 1.195(3) . ?
O4 C12 1.339(3) . ?
O4 C13 1.450(3) . ?
O5 H5 0.8400 . ?
O5 C9 1.415(3) . ?
N1 C14 1.352(3) . ?
N1 C18 1.339(3) . ?
N2 C19 1.353(3) . ?
N2 C23 1.335(3) . ?
N3 C2 1.495(3) . ?
N3 C4 1.493(3) . ?
N3 C24 1.494(3) . ?
N4 C26 1.343(3) . ?
N4 C30 1.356(3) . ?
N5 C31 1.340(3) . ?
N5 C35 1.340(4) . ?
N7 C6 1.483(3) . ?
N7 C8 1.489(3) . ?
N7 C25 1.496(3) . ?
C1 C2 1.554(4) . ?
C1 C8 1.539(4) . ?
C1 C9 1.533(4) . ?
C1 C10 1.539(4) . ?
C2 H2 1.0000 . ?
C2 C14 1.506(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.555(4) . ?
C4 C19 1.521(4) . ?
C5 C6 1.527(4) . ?
C5 C9 1.540(4) . ?
C5 C12 1.534(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.380(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.525(4) . ?
C25 C31 1.521(4) . ?
C26 C27 1.383(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(4) . ?
C35 H35 0.9500 . ?
F12 B1 1.390(3) . ?
F11 B1 1.396(3) . ?
F13 B1 1.395(3) . ?
F14 B1 1.384(3) . ?
F21 B2 1.358(4) . ?
F22 B2 1.382(4) . ?
F23 B2 1.382(4) . ?
F24 B2 1.366(4) . ?
O77 H77A 0.9629 . ?
O77 H77B 0.9633 . ?
O78 H78A 0.9481 . ?
O78 H78B 0.9546 . ?
Cu F11 2.653(2) . ?

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
N1 Cu N7 103.72(8) . . ?
N2 Cu N1 154.84(9) . . ?
N2 Cu N7 92.52(8) . . ?
N3 Cu N1 80.84(9) . . ?
N3 Cu N2 80.79(9) . . ?
N3 Cu N7 87.57(8) . . ?
N4 Cu N1 96.02(9) . . ?
N4 Cu N2 105.02(9) . . ?
N4 Cu N3 169.18(9) . . ?
N4 Cu N7 83.11(8) . . ?
C10 O2 C11 116.4(2) . . ?
C12 O4 C13 115.8(2) . . ?
C9 O5 H5 109.5 . . ?
C14 N1 Cu 111.22(17) . . ?
C18 N1 Cu 130.29(19) . . ?
C18 N1 C14 118.3(2) . . ?
C19 N2 Cu 112.61(17) . . ?
C23 N2 Cu 128.18(19) . . ?
C23 N2 C19 119.2(2) . . ?
C2 N3 Cu 105.18(15) . . ?
C4 N3 Cu 107.91(15) . . ?
C4 N3 C2 115.9(2) . . ?
C4 N3 C24 108.5(2) . . ?
C24 N3 Cu 109.93(16) . . ?
C24 N3 C2 109.2(2) . . ?
C26 N4 Cu 115.75(17) . . ?
C26 N4 C30 118.8(2) . . ?
C30 N4 Cu 124.65(18) . . ?
C35 N5 C31 117.5(2) . . ?
C6 N7 Cu 114.53(15) . . ?
C6 N7 C8 109.07(19) . . ?
C6 N7 C25 112.79(19) . . ?
C8 N7 Cu 105.18(15) . . ?
C8 N7 C25 108.70(19) . . ?
C25 N7 Cu 106.17(14) . . ?
C8 C1 C2 116.0(2) . . ?
C9 C1 C2 105.8(2) . . ?
C9 C1 C8 110.9(2) . . ?
C9 C1 C10 107.8(2) . . ?
C10 C1 C2 105.6(2) . . ?
C10 C1 C8 110.2(2) . . ?
N3 C2 C1 113.0(2) . . ?
N3 C2 H2 108.7 . . ?
N3 C2 C14 106.3(2) . . ?
C1 C2 H2 108.7 . . ?
C14 C2 C1 111.4(2) . . ?
C14 C2 H2 108.7 . . ?
N3 C4 H4 108.9 . . ?
N3 C4 C5 113.6(2) . . ?
N3 C4 C19 105.7(2) . . ?
C5 C4 H4 108.9 . . ?
C19 C4 H4 108.9 . . ?
C19 C4 C5 110.8(2) . . ?
C6 C5 C4 113.4(2) . . ?
C6 C5 C9 109.7(2) . . ?
C6 C5 C12 107.3(2) . . ?
C9 C5 C4 109.0(2) . . ?
C12 C5 C4 109.1(2) . . ?
C12 C5 C9 108.1(2) . . ?
N7 C6 C5 111.3(2) . . ?
N7 C6 H6A 109.4 . . ?
N7 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N7 C8 C1 111.4(2) . . ?
N7 C8 H8A 109.3 . . ?
N7 C8 H8B 109.3 . . ?
C1 C8 H8A 109.3 . . ?
C1 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
O5 C9 C1 109.5(2) . . ?
O5 C9 C5 110.6(2) . . ?
O5 C9 H9 110.0 . . ?
C1 C9 C5 106.7(2) . . ?
C1 C9 H9 110.0 . . ?
C5 C9 H9 110.0 . . ?
O1 C10 O2 125.6(3) . . ?
O1 C10 C1 122.9(3) . . ?
O2 C10 C1 111.5(2) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 O4 125.0(3) . . ?
O3 C12 C5 124.5(3) . . ?
O4 C12 C5 110.4(2) . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C2 115.0(2) . . ?
N1 C14 C15 122.7(3) . . ?
C15 C14 C2 122.3(2) . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.5(3) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.1(3) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
N1 C18 C17 122.0(3) . . ?
N1 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
N2 C19 C4 115.3(2) . . ?
N2 C19 C20 121.9(3) . . ?
C20 C19 C4 122.8(2) . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.6(3) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.1(3) . . ?
C23 C22 H22 120.5 . . ?
N2 C23 C22 121.8(3) . . ?
N2 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 H25 108.0 . . ?
N7 C25 C26 112.2(2) . . ?
N7 C25 C31 114.0(2) . . ?
C26 C25 H25 108.0 . . ?
C31 C25 H25 108.0 . . ?
C31 C25 C26 106.5(2) . . ?
N4 C26 C25 119.2(2) . . ?
N4 C26 C27 121.5(2) . . ?
C27 C26 C25 119.0(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(2) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 118.9(2) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 118.8(2) . . ?
C30 C29 H29 120.6 . . ?
N4 C30 C29 122.2(2) . . ?
N4 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
N5 C31 C25 116.0(2) . . ?
N5 C31 C32 123.1(3) . . ?
C32 C31 C25 120.9(2) . . ?
C31 C32 H32 121.0 . . ?
C31 C32 C33 118.0(3) . . ?
C33 C32 H32 121.0 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.7(3) . . ?
C35 C34 H34 120.7 . . ?
N5 C35 C34 123.3(3) . . ?
N5 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
F12 B1 F11 109.1(2) . . ?
F12 B1 F13 109.8(2) . . ?
F13 B1 F11 108.9(2) . . ?
F14 B1 F12 110.2(2) . . ?
F14 B1 F11 109.5(2) . . ?
F14 B1 F13 109.3(2) . . ?
F21 B2 F22 108.0(3) . . ?
F21 B2 F23 109.0(3) . . ?
F21 B2 F24 112.5(3) . . ?
F23 B2 F22 108.0(3) . . ?
F24 B2 F22 107.3(3) . . ?
F24 B2 F23 111.8(3) . . ?
H77A O77 H77B 107.7 . . ?
H78A O78 H78B 109.7 . . ?

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
Cu N1 C14 C2 -3.0(3) . . . . ?
Cu N1 C14 C15 177.3(2) . . . . ?
Cu N1 C18 C17 -174.9(2) . . . . ?
Cu N2 C19 C4 3.7(3) . . . . ?
Cu N2 C19 C20 -177.9(2) . . . . ?
Cu N2 C23 C22 178.4(2) . . . . ?
Cu N3 C2 C1 74.1(2) . . . . ?
Cu N3 C2 C14 -48.4(2) . . . . ?
Cu N3 C4 C5 -77.3(2) . . . . ?
Cu N3 C4 C19 44.4(2) . . . . ?
Cu N4 C26 C25 -17.2(3) . . . . ?
Cu N4 C26 C27 169.17(19) . . . . ?
Cu N4 C30 C29 -169.15(19) . . . . ?
Cu N7 C6 C5 58.0(2) . . . . ?
Cu N7 C8 C1 -65.9(2) . . . . ?
Cu N7 C25 C26 -15.4(2) . . . . ?
Cu N7 C25 C31 105.8(2) . . . . ?
N1 C14 C15 C16 -1.2(5) . . . . ?
N2 C19 C20 C21 -0.9(4) . . . . ?
N3 C2 C14 N1 34.2(3) . . . . ?
N3 C2 C14 C15 -146.1(3) . . . . ?
N3 C4 C5 C6 72.3(3) . . . . ?
N3 C4 C5 C9 -50.3(3) . . . . ?
N3 C4 C5 C12 -168.2(2) . . . . ?
N3 C4 C19 N2 -31.5(3) . . . . ?
N3 C4 C19 C20 150.1(3) . . . . ?
N4 C26 C27 C28 0.9(4) . . . . ?
N5 C31 C32 C33 1.2(4) . . . . ?
N7 C25 C26 N4 22.6(3) . . . . ?
N7 C25 C26 C27 -163.7(2) . . . . ?
N7 C25 C31 N5 -71.4(3) . . . . ?
N7 C25 C31 C32 109.4(3) . . . . ?
C1 C2 C14 N1 -89.3(3) . . . . ?
C1 C2 C14 C15 90.4(3) . . . . ?
C2 N3 C4 C5 40.3(3) . . . . ?
C2 N3 C4 C19 161.9(2) . . . . ?
C2 C1 C8 N7 62.3(3) . . . . ?
C2 C1 C9 O5 171.2(2) . . . . ?
C2 C1 C9 C5 -69.0(3) . . . . ?
C2 C1 C10 O1 -59.5(3) . . . . ?
C2 C1 C10 O2 119.1(2) . . . . ?
C2 C14 C15 C16 179.0(3) . . . . ?
C4 N3 C2 C1 -45.0(3) . . . . ?
C4 N3 C2 C14 -167.5(2) . . . . ?
C4 C5 C6 N7 -60.2(3) . . . . ?
C4 C5 C9 O5 -175.3(2) . . . . ?
C4 C5 C9 C1 65.7(3) . . . . ?
C4 C5 C12 O3 -122.8(3) . . . . ?
C4 C5 C12 O4 59.1(3) . . . . ?
C4 C19 C20 C21 177.4(3) . . . . ?
C5 C4 C19 N2 92.0(3) . . . . ?
C5 C4 C19 C20 -86.4(3) . . . . ?
C6 N7 C8 C1 57.4(3) . . . . ?
C6 N7 C25 C26 -141.6(2) . . . . ?
C6 N7 C25 C31 -20.4(3) . . . . ?
C6 C5 C9 O5 60.0(3) . . . . ?
C6 C5 C9 C1 -59.1(3) . . . . ?
C6 C5 C12 O3 0.4(4) . . . . ?
C6 C5 C12 O4 -177.7(2) . . . . ?
C8 N7 C6 C5 -59.6(3) . . . . ?
C8 N7 C25 C26 97.3(2) . . . . ?
C8 N7 C25 C31 -141.5(2) . . . . ?
C8 C1 C2 N3 -64.8(3) . . . . ?
C8 C1 C2 C14 54.7(3) . . . . ?
C8 C1 C9 O5 -62.1(3) . . . . ?
C8 C1 C9 C5 57.7(3) . . . . ?
C8 C1 C10 O1 174.5(3) . . . . ?
C8 C1 C10 O2 -6.9(3) . . . . ?
C9 C1 C2 N3 58.7(3) . . . . ?
C9 C1 C2 C14 178.2(2) . . . . ?
C9 C1 C8 N7 -58.4(3) . . . . ?
C9 C1 C10 O1 53.3(4) . . . . ?
C9 C1 C10 O2 -128.1(2) . . . . ?
C9 C5 C6 N7 61.9(3) . . . . ?
C9 C5 C12 O3 118.7(3) . . . . ?
C9 C5 C12 O4 -59.4(3) . . . . ?
C10 C1 C2 N3 172.8(2) . . . . ?
C10 C1 C2 C14 -67.6(3) . . . . ?
C10 C1 C8 N7 -177.7(2) . . . . ?
C10 C1 C9 O5 58.6(3) . . . . ?
C10 C1 C9 C5 178.4(2) . . . . ?
C11 O2 C10 O1 0.0(4) . . . . ?
C11 O2 C10 C1 -178.6(3) . . . . ?
C12 C5 C6 N7 179.2(2) . . . . ?
C12 C5 C9 O5 -56.8(3) . . . . ?
C12 C5 C9 C1 -175.8(2) . . . . ?
C13 O4 C12 O3 -2.8(4) . . . . ?
C13 O4 C12 C5 175.3(2) . . . . ?
C14 N1 C18 C17 0.3(4) . . . . ?
C14 C15 C16 C17 -0.2(5) . . . . ?
C15 C16 C17 C18 1.6(5) . . . . ?
C16 C17 C18 N1 -1.7(5) . . . . ?
C18 N1 C14 C2 -179.1(2) . . . . ?
C18 N1 C14 C15 1.2(4) . . . . ?
C19 N2 C23 C22 -1.0(4) . . . . ?
C19 C4 C5 C6 -46.5(3) . . . . ?
C19 C4 C5 C9 -169.1(2) . . . . ?
C19 C4 C5 C12 73.0(3) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C23 0.8(5) . . . . ?
C21 C22 C23 N2 -0.2(5) . . . . ?
C23 N2 C19 C4 -176.9(2) . . . . ?
C23 N2 C19 C20 1.5(4) . . . . ?
C24 N3 C2 C1 -168.0(2) . . . . ?
C24 N3 C2 C14 69.5(3) . . . . ?
C24 N3 C4 C5 163.6(2) . . . . ?
C24 N3 C4 C19 -74.7(2) . . . . ?
C25 N7 C6 C5 179.6(2) . . . . ?
C25 N7 C8 C1 -179.3(2) . . . . ?
C25 C26 C27 C28 -172.7(2) . . . . ?
C25 C31 C32 C33 -179.7(2) . . . . ?
C26 N4 C30 C29 0.4(4) . . . . ?
C26 C25 C31 N5 52.9(3) . . . . ?
C26 C25 C31 C32 -126.3(3) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C27 C28 C29 C30 -1.2(4) . . . . ?
C28 C29 C30 N4 0.9(4) . . . . ?
C30 N4 C26 C25 172.3(2) . . . . ?
C30 N4 C26 C27 -1.3(4) . . . . ?
C31 N5 C35 C34 1.3(4) . . . . ?
C31 C25 C26 N4 -102.8(3) . . . . ?
C31 C25 C26 C27 71.0(3) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C33 C34 C35 N5 -0.2(4) . . . . ?
C35 N5 C31 C25 179.1(2) . . . . ?
C35 N5 C31 C32 -1.8(4) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5 -4 24 0.0609 -4.9994 -3.9980 24.0031 0.0145 -0.1811 0.9797
-28 2 1 0.0412 -27.9974 2.0075 1.0031 0.9681 -0.1532 -0.0918
-5 14 7 0.0866 -4.9812 14.0034 6.9990 0.0856 -0.9876 -0.1877
4 8 -21 0.0568 4.0049 7.9990 -21.0033 -0.0122 -0.1186 -0.9961
7 -11 -17 0.0853 6.9826 -11.0040 -17.0005 -0.0925 0.9809 -0.2616
5 4 -24 0.0609 4.9994 3.9980 -24.0031 -0.0145 0.1811 -0.9797
29 -1 -1 0.0222 28.9987 -1.0076 -1.0034 -1.0059 0.0922 0.0635
13 -4 18 0.0477 12.9993 -4.0030 18.0005 -0.5731 -0.0668 0.8053
-24 -4 18 0.0588 -24.0008 -3.9935 18.0049 0.7230 -0.0833 0.7172
-25 -5 -5 0.0544 -25.0074 -4.9944 -4.9966 0.9257 0.3850 -0.0872
25 7 -4 0.0316 25.0078 6.9943 -4.0044 -0.8668 -0.3487 -0.2999
27 4 -11 0.0223 27.0025 3.9930 -11.0047 -0.8783 -0.0393 -0.4566
17 0 17 0.0480 17.0040 -0.0036 16.9993 -0.7173 -0.2935 0.6560
5 -14 -7 0.0866 4.9812 -14.0034 -6.9990 -0.0856 0.9876 0.1877
-7 11 17 0.0853 -6.9826 11.0040 17.0005 0.0925 -0.9809 0.2616

_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            20.7503(4)
_cell_oxdiff_length_b            10.31085(19)
_cell_oxdiff_length_c            17.8019(2)
_cell_oxdiff_angle_alpha         89.9936(13)
_cell_oxdiff_angle_beta          103.2388(15)
_cell_oxdiff_angle_gamma         89.9522(16)
_cell_oxdiff_volume              3707.55(11)
_cell_oxdiff_measurement_reflns_used 17472
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Agilent EOS'
_diffrn_measurement_specimen_support 'polyimid foil'
_database_code_depnum_ccdc_archive 'CCDC 1030275'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_co_hr8
_audit_creation_date             2013-07-17
_audit_update_record             'Wed Jul 17 15:50:07 CEST 2013'

_audit_block_code                co_hr8
_audit_block_refno               1550
_audit_block_usercomment         HR515

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C34.68 H38.73 Fe N6 O6.68, 2(B F4), C4 H10 O'
_chemical_formula_sum            'C38.68 H48.73 B2 F8 Fe N6 O7.68'
_chemical_formula_weight         950.18
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.538(5)
_cell_length_b                   15.040(7)
_cell_length_c                   27.068(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.311(8)
_cell_angle_gamma                90
_cell_volume                     4233(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7602
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.93
_cell_measurement_theta_min      2.21
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6976

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (Sheldrick & Bruker AXS, 2004-2008)
;
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1969
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            103429
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.029
_diffrn_reflns_theta_min         1.525
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10336
_reflns_number_total             13502
_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       
;
SAINT 8.x (Bruker AXS, 1997-2012). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT 8.x (Bruker AXS, 1997-2011)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
'encif (Wadepohl, 2009-13); encifer 1.4 (CCDC, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_shelxl_version_number           2013-3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.504
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         13502
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.046
_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)+(0.0848P)²+5.8864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1757
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H8 of O8, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H5 of O5
2. Restrained distances
 O81-C81 \\sim O81-C83A \\sim O81-C83B
 with sigma of 0.02
 C81-C82 \\sim C83A-C84A \\sim C83B-C84B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C4 \\sim C5 \\sim C6 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C37 \\sim C36 \\sim C81 \\sim C82 \\sim C83A \\sim C84A \\sim C83B \\sim C84B: within 1A with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Same fragment restrains
{B1, F11, F12, F13, F14}
as
{B2, F21, F22, F23, F24}
5. Others
 Sof(O7)=1-FVAR(1)
 Sof(O5)=Sof(H5)=Sof(O6)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Sof(C83B)=Sof(H83C)=Sof(H83D)=Sof(C84B)=Sof(H84D)=Sof(H84E)=Sof(H84F)=1-FVAR(2)
 Sof(C83A)=Sof(H83A)=Sof(H83B)=Sof(C84A)=Sof(H84A)=Sof(H84B)=Sof(H84C)=FVAR(2)
6.a Riding coordinates:
 O8(H8)
6.b Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C25(H25)
6.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C81(H81A,H81B), C83A(H83A,H83B), C83B(H83C,H83D)
6.d Me refined with riding coordinates:
 C84A(H84A,H84B,H84C), C84B(H84D,H84E,H84F)
6.e Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
 C23(H23), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
  C35(H35)
6.f Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C37(H37A,H37B,
 H37C), C36(H36A,H36B,H36C), C82(H82A,H82B,H82C)
6.g Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Fe Fe 0.06854(3) 0.26504(2) 0.38157(2) 0.01676(8) Uani 1 1 d . . . . .
O1 O 0.0830(2) 0.11509(12) 0.19796(6) 0.0354(4) Uani 1 1 d . . . . .
O2 O 0.08318(19) 0.25657(12) 0.17149(6) 0.0279(4) Uani 1 1 d . . . . .
O3 O 0.55351(16) 0.31805(12) 0.35393(7) 0.0283(4) Uani 1 1 d . . . . .
O4 O 0.47994(16) 0.40766(12) 0.28943(7) 0.0260(3) Uani 1 1 d . . . . .
O8 O -0.05817(18) 0.31006(13) 0.42826(7) 0.0311(4) Uani 1 1 d . . . . .
H8 H -0.1146 0.2725 0.4336 0.037 Uiso 1 1 d R U . . .
N1 N 0.20290(18) 0.37732(13) 0.41120(7) 0.0199(3) Uani 1 1 d . . . . .
N2 N -0.08974(17) 0.24302(12) 0.32000(7) 0.0186(3) Uani 1 1 d . . . . .
N3 N 0.10151(17) 0.35411(12) 0.31623(6) 0.0168(3) Uani 1 1 d . . . . .
N4 N 0.1706(2) 0.18898(13) 0.44578(7) 0.0227(4) Uani 1 1 d . . . . .
N5 N -0.00019(19) 0.06965(14) 0.37627(7) 0.0244(4) Uani 1 1 d . . . . .
N7 N 0.20692(16) 0.18079(12) 0.34692(6) 0.0151(3) Uani 1 1 d . . . . .
C1 C 0.33043(19) 0.30588(13) 0.31519(8) 0.0163(4) Uani 1 1 d . . . . .
C2 C 0.2378(2) 0.38211(13) 0.32478(8) 0.0167(4) Uani 1 1 d . . . . .
H2 H 0.2482 0.4325 0.3016 0.020 Uiso 1 1 calc R U . . .
C4 C 0.05836(19) 0.30488(14) 0.26909(7) 0.0167(4) Uani 1 1 d . . . . .
H4 H 0.0467 0.3482 0.2407 0.020 Uiso 1 1 calc R U . . .
C5 C 0.15433(19) 0.23115(14) 0.25812(7) 0.0160(3) Uani 1 1 d . . . . .
C6 C 0.16462(19) 0.15230(14) 0.29433(7) 0.0161(4) Uani 1 1 d . . . . .
H6A H 0.0799 0.1227 0.2915 0.019 Uiso 1 1 calc R U . . .
H6B H 0.2268 0.1086 0.2849 0.019 Uiso 1 1 calc R U . . .
C8 C 0.3332(2) 0.22667(13) 0.35109(8) 0.0170(4) Uani 1 1 d . . . . .
H8A H 0.3988 0.1836 0.3439 0.020 Uiso 1 1 calc R U . . .
H8B H 0.3589 0.2479 0.3859 0.020 Uiso 1 1 calc R U . . .
C9 C 0.2893(2) 0.27254(14) 0.26097(8) 0.0188(4) Uani 1 1 d . . . . .
C10 C 0.4683(2) 0.34292(15) 0.32220(8) 0.0208(4) Uani 1 1 d . . . . .
C11 C 0.6068(2) 0.44827(19) 0.29391(12) 0.0337(6) Uani 1 1 d . . . . .
H11A H 0.6053 0.4954 0.2688 0.051 Uiso 1 1 calc R U . . .
H11B H 0.6700 0.4030 0.2885 0.051 Uiso 1 1 calc R U . . .
H11C H 0.6305 0.4737 0.3275 0.051 Uiso 1 1 calc R U . . .
C12 C 0.1042(2) 0.19326(15) 0.20586(8) 0.0219(4) Uani 1 1 d . . . . .
C13 C 0.0341(4) 0.2270(2) 0.12091(10) 0.0442(8) Uani 1 1 d . . . . .
H13A H 0.0101 0.2787 0.0995 0.066 Uiso 1 1 calc R U . . .
H13B H -0.0415 0.1892 0.1213 0.066 Uiso 1 1 calc R U . . .
H13C H 0.1008 0.1929 0.1079 0.066 Uiso 1 1 calc R U . . .
C14 C 0.2692(2) 0.41540(14) 0.37828(8) 0.0185(4) Uani 1 1 d . . . . .
C15 C 0.3594(2) 0.48199(15) 0.39145(9) 0.0238(4) Uani 1 1 d . . . . .
H15 H 0.4044 0.5075 0.3672 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3825(3) 0.51044(17) 0.44085(9) 0.0291(5) Uani 1 1 d . . . . .
H16 H 0.4455 0.5547 0.4512 0.035 Uiso 1 1 calc R U . . .
C17 C 0.3125(3) 0.47347(17) 0.47488(9) 0.0289(5) Uani 1 1 d . . . . .
H17 H 0.3249 0.4931 0.5087 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2244(2) 0.40756(16) 0.45860(8) 0.0247(4) Uani 1 1 d . . . . .
H18 H 0.1766 0.3823 0.4820 0.030 Uiso 1 1 calc R U . . .
C19 C -0.0714(2) 0.26433(15) 0.27334(8) 0.0184(4) Uani 1 1 d . . . . .
C20 C -0.2028(2) 0.20692(16) 0.32597(8) 0.0214(4) Uani 1 1 d . . . . .
H20 H -0.2176 0.1939 0.3589 0.026 Uiso 1 1 calc R U . . .
C21 C -0.2992(2) 0.18777(17) 0.28590(9) 0.0260(5) Uani 1 1 d . . . . .
H21 H -0.3771 0.1604 0.2911 0.031 Uiso 1 1 calc R U . . .
C22 C -0.2785(2) 0.20966(19) 0.23819(10) 0.0290(5) Uani 1 1 d . . . . .
H22 H -0.3425 0.1974 0.2101 0.035 Uiso 1 1 calc R U . . .
C23 C -0.1640(2) 0.24942(17) 0.23165(9) 0.0248(5) Uani 1 1 d . . . . .
H23 H -0.1492 0.2662 0.1992 0.030 Uiso 1 1 calc R U . . .
C24 C 0.0208(2) 0.43595(15) 0.31475(9) 0.0223(4) Uani 1 1 d . . . . .
H24A H -0.0695 0.4191 0.3133 0.034 Uiso 1 1 calc R U . . .
H24B H 0.0303 0.4711 0.2851 0.034 Uiso 1 1 calc R U . . .
H24C H 0.0488 0.4714 0.3449 0.034 Uiso 1 1 calc R U . . .
C25 C 0.2274(2) 0.09924(13) 0.37867(7) 0.0165(4) Uani 1 1 d . . . . .
H25 H 0.3057 0.0675 0.3714 0.020 Uiso 1 1 calc R U . . .
C26 C 0.2475(2) 0.12491(15) 0.43321(8) 0.0202(4) Uani 1 1 d . . . . .
C27 C 0.3329(3) 0.07829(18) 0.46809(9) 0.0287(5) Uani 1 1 d . . . . .
H27 H 0.3875 0.0341 0.4578 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3370(3) 0.0977(2) 0.51847(9) 0.0363(6) Uani 1 1 d . . . . .
H28 H 0.3950 0.0672 0.5433 0.044 Uiso 1 1 calc R U . . .
C29 C 0.2559(3) 0.16155(19) 0.53204(9) 0.0352(6) Uani 1 1 d . . . . .
H29 H 0.2563 0.1753 0.5663 0.042 Uiso 1 1 calc R U . . .
C30 C 0.1738(3) 0.20543(17) 0.49486(9) 0.0287(5) Uani 1 1 d . . . . .
H30 H 0.1171 0.2490 0.5044 0.034 Uiso 1 1 calc R U . . .
C31 C 0.1132(2) 0.03641(14) 0.36918(8) 0.0182(4) Uani 1 1 d . . . . .
C32 C 0.1303(2) -0.05072(17) 0.35583(11) 0.0310(5) Uani 1 1 d . . . . .
H32 H 0.2127 -0.0718 0.3514 0.037 Uiso 1 1 calc R U . . .
C33 C 0.0242(3) -0.1070(2) 0.34896(14) 0.0417(7) Uani 1 1 d . . . . .
H33 H 0.0329 -0.1675 0.3400 0.050 Uiso 1 1 calc R U . . .
C34 C -0.0939(2) -0.0735(2) 0.35537(11) 0.0339(6) Uani 1 1 d . . . . .
H34 H -0.1684 -0.1100 0.3505 0.041 Uiso 1 1 calc R U . . .
C35 C -0.1010(2) 0.01456(19) 0.36905(10) 0.0291(5) Uani 1 1 d . . . . .
H35 H -0.1824 0.0374 0.3736 0.035 Uiso 1 1 calc R U . . .
C37 C -0.1101(4) 0.3957(3) 0.43407(14) 0.0517(9) Uani 1 1 d . . . . .
H37A H -0.0617 0.4401 0.4182 0.078 Uiso 1 1 calc R U . . .
H37B H -0.1039 0.4093 0.4698 0.078 Uiso 1 1 calc R U . . .
H37C H -0.2005 0.3969 0.4182 0.078 Uiso 1 1 calc R U . . .
B1 B 0.8344(6) 0.6254(3) 0.39834(13) 0.0623(14) Uani 1 1 d D . . . .
F11 F 0.8098(3) 0.71199(15) 0.38238(8) 0.0828(10) Uani 1 1 d D . . . .
F12 F 0.9231(4) 0.6229(2) 0.44145(9) 0.0923(10) Uani 1 1 d D . . . .
F13 F 0.7234(4) 0.5882(2) 0.41150(11) 0.1033(12) Uani 1 1 d D . . . .
F14 F 0.8663(3) 0.57549(14) 0.35995(7) 0.0706(8) Uani 1 1 d D . . . .
B2 B 0.5180(3) 0.9827(2) 0.34782(11) 0.0276(5) Uani 1 1 d D . . . .
F21 F 0.58187(17) 1.05841(12) 0.36882(8) 0.0465(5) Uani 1 1 d D . . . .
F22 F 0.60501(16) 0.92137(12) 0.33530(8) 0.0449(5) Uani 1 1 d D . . . .
F23 F 0.43094(17) 1.00664(14) 0.30581(6) 0.0451(5) Uani 1 1 d D . . . .
F24 F 0.45048(15) 0.94599(11) 0.38322(6) 0.0320(3) Uani 1 1 d D . . . .
O5 O 0.2766(2) 0.34372(14) 0.22532(8) 0.0167(5) Uani 0.684(5) 1 d . . P A 1
H5 H 0.2027 0.3425 0.2081 0.025 Uiso 0.684(5) 1 calc R U P A 1
O6 O 0.3847(2) 0.21274(19) 0.25189(10) 0.0168(5) Uani 0.684(5) 1 d . . P A 1
C36 C 0.3718(4) 0.1695(3) 0.20447(15) 0.0313(9) Uani 0.684(5) 1 d . . P A 1
H36A H 0.3412 0.2123 0.1779 0.047 Uiso 0.684(5) 1 calc R U P A 1
H36B H 0.3099 0.1206 0.2035 0.047 Uiso 0.684(5) 1 calc R U P A 1
H36C H 0.4554 0.1458 0.1995 0.047 Uiso 0.684(5) 1 calc R U P A 1
O7 O 0.3664(6) 0.2561(6) 0.2361(3) 0.0335(17) Uani 0.316(5) 1 d . . P A 2
O81 O 0.2224(3) 0.7965(2) 0.53397(13) 0.0738(9) Uani 1 1 d D . . . .
C81 C 0.3638(4) 0.7986(3) 0.53905(17) 0.0661(11) Uani 1 1 d D . . . .
H81A H 0.3889 0.8508 0.5206 0.079 Uiso 1 1 calc R U . . .
H81B H 0.4001 0.8069 0.5748 0.079 Uiso 1 1 calc R U . . .
C82 C 0.4209(6) 0.7194(4) 0.52081(17) 0.0833(16) Uani 1 1 d D . . . .
H82A H 0.3817 0.7082 0.4860 0.125 Uiso 1 1 calc R U . . .
H82B H 0.4056 0.6683 0.5415 0.125 Uiso 1 1 calc R U . . .
H82C H 0.5136 0.7284 0.5226 0.125 Uiso 1 1 calc R U . . .
C83A C 0.1574(10) 0.8360(8) 0.4855(4) 0.082(4) Uani 0.509(10) 1 d D U P B 3
H83A H 0.2222 0.8490 0.4638 0.098 Uiso 0.509(10) 1 calc R U P B 3
H83B H 0.0950 0.7928 0.4678 0.098 Uiso 0.509(10) 1 calc R U P B 3
C84A C 0.0906(8) 0.9179(5) 0.4951(3) 0.052(2) Uani 0.509(10) 1 d D U P B 3
H84A H 0.0468 0.9425 0.4633 0.078 Uiso 0.509(10) 1 calc R U P B 3
H84B H 0.1530 0.9612 0.5115 0.078 Uiso 0.509(10) 1 calc R U P B 3
H84C H 0.0271 0.9049 0.5169 0.078 Uiso 0.509(10) 1 calc R U P B 3
C83B C 0.1668(8) 0.8772(6) 0.5266(3) 0.055(2) Uani 0.491(10) 1 d D . P B 4
H83C H 0.2289 0.9245 0.5394 0.066 Uiso 0.491(10) 1 calc R U P B 4
H83D H 0.0918 0.8814 0.5443 0.066 Uiso 0.491(10) 1 calc R U P B 4
C84B C 0.1260(11) 0.8870(11) 0.4728(4) 0.088(4) Uani 0.491(10) 1 d D U P B 4
H84D H 0.0855 0.9453 0.4658 0.132 Uiso 0.491(10) 1 calc R U P B 4
H84E H 0.0641 0.8402 0.4607 0.132 Uiso 0.491(10) 1 calc R U P B 4
H84F H 0.2010 0.8822 0.4558 0.132 Uiso 0.491(10) 1 calc R U P B 4


_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
Fe O8 2.0939(19) . ?
Fe N1 2.265(2) . ?
Fe N2 2.184(2) . ?
Fe N3 2.289(2) . ?
Fe N4 2.209(2) . ?
Fe N7 2.2482(18) . ?
O1 C12 1.209(3) . ?
O2 C12 1.325(3) . ?
O2 C13 1.453(3) . ?
O3 C10 1.197(3) . ?
O4 C10 1.336(3) . ?
O4 C11 1.457(3) . ?
O8 H8 0.8494 . ?
O8 C37 1.418(4) . ?
N1 C14 1.346(3) . ?
N1 C18 1.345(3) . ?
N2 C19 1.347(3) . ?
N2 C20 1.343(3) . ?
N3 C2 1.479(3) . ?
N3 C4 1.482(3) . ?
N3 C24 1.493(3) . ?
N4 C26 1.338(3) . ?
N4 C30 1.346(3) . ?
N5 C31 1.337(3) . ?
N5 C35 1.336(3) . ?
N7 C6 1.484(3) . ?
N7 C8 1.487(3) . ?
N7 C25 1.493(3) . ?
C1 C2 1.554(3) . ?
C1 C8 1.535(3) . ?
C1 C9 1.545(3) . ?
C1 C10 1.539(3) . ?
C2 H2 1.0000 . ?
C2 C14 1.517(3) . ?
C4 H4 1.0000 . ?
C4 C5 1.561(3) . ?
C4 C19 1.518(3) . ?
C5 C6 1.531(3) . ?
C5 C9 1.543(3) . ?
C5 C12 1.537(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O5 1.433(3) . ?
C9 O6 1.400(3) . ?
C9 O7 1.164(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C23 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.507(3) . ?
C25 C31 1.519(3) . ?
C26 C27 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(4) . ?
C35 H35 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
B1 F11 1.383(5) . ?
B1 F12 1.373(5) . ?
B1 F13 1.394(7) . ?
B1 F14 1.367(4) . ?
B2 F21 1.395(3) . ?
B2 F22 1.381(3) . ?
B2 F23 1.388(3) . ?
B2 F24 1.397(3) . ?
O5 H5 0.8400 . ?
O6 C36 1.426(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O81 C81 1.474(5) . ?
O81 C83A 1.501(10) . ?
O81 C83B 1.349(8) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.456(6) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C83A C84A 1.463(12) . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9800 . ?
C83B H83C 0.9900 . ?
C83B H83D 0.9900 . ?
C83B C84B 1.458(11) . ?
C84B H84D 0.9800 . ?
C84B H84E 0.9800 . ?
C84B H84F 0.9800 . ?

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
O8 Fe N1 88.19(8) . . ?
O8 Fe N2 91.53(8) . . ?
O8 Fe N3 117.93(7) . . ?
O8 Fe N4 88.25(8) . . ?
O8 Fe N7 162.56(7) . . ?
N1 Fe N3 70.92(7) . . ?
N2 Fe N1 137.70(7) . . ?
N2 Fe N3 72.05(7) . . ?
N2 Fe N4 137.41(8) . . ?
N2 Fe N7 93.61(7) . . ?
N4 Fe N1 84.87(8) . . ?
N4 Fe N3 142.67(7) . . ?
N4 Fe N7 76.72(7) . . ?
N7 Fe N1 99.06(7) . . ?
N7 Fe N3 79.50(7) . . ?
C12 O2 C13 115.8(2) . . ?
C10 O4 C11 115.6(2) . . ?
Fe O8 H8 114.9 . . ?
C37 O8 Fe 130.97(18) . . ?
C37 O8 H8 107.0 . . ?
C14 N1 Fe 116.38(14) . . ?
C18 N1 Fe 126.06(15) . . ?
C18 N1 C14 117.5(2) . . ?
C19 N2 Fe 118.14(15) . . ?
C20 N2 Fe 123.55(15) . . ?
C20 N2 C19 118.28(19) . . ?
C2 N3 Fe 108.10(12) . . ?
C2 N3 C4 115.60(16) . . ?
C2 N3 C24 107.69(17) . . ?
C4 N3 Fe 108.01(13) . . ?
C4 N3 C24 107.15(16) . . ?
C24 N3 Fe 110.26(13) . . ?
C26 N4 Fe 114.24(14) . . ?
C26 N4 C30 117.6(2) . . ?
C30 N4 Fe 127.74(17) . . ?
C35 N5 C31 117.0(2) . . ?
C6 N7 Fe 116.64(12) . . ?
C6 N7 C8 109.45(15) . . ?
C6 N7 C25 107.93(16) . . ?
C8 N7 Fe 109.85(13) . . ?
C8 N7 C25 107.07(15) . . ?
C25 N7 Fe 105.42(12) . . ?
C8 C1 C2 114.51(17) . . ?
C8 C1 C9 108.85(17) . . ?
C8 C1 C10 106.40(17) . . ?
C9 C1 C2 108.10(16) . . ?
C10 C1 C2 108.55(17) . . ?
C10 C1 C9 110.42(17) . . ?
N3 C2 C1 112.58(17) . . ?
N3 C2 H2 108.6 . . ?
N3 C2 C14 107.43(16) . . ?
C1 C2 H2 108.6 . . ?
C14 C2 C1 110.92(17) . . ?
C14 C2 H2 108.6 . . ?
N3 C4 H4 108.6 . . ?
N3 C4 C5 113.63(16) . . ?
N3 C4 C19 106.87(16) . . ?
C5 C4 H4 108.6 . . ?
C19 C4 H4 108.6 . . ?
C19 C4 C5 110.37(17) . . ?
C6 C5 C4 114.16(16) . . ?
C6 C5 C9 108.13(17) . . ?
C6 C5 C12 106.26(17) . . ?
C9 C5 C4 108.91(17) . . ?
C12 C5 C4 107.55(17) . . ?
C12 C5 C9 111.87(17) . . ?
N7 C6 C5 111.69(17) . . ?
N7 C6 H6A 109.3 . . ?
N7 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N7 C8 C1 112.79(16) . . ?
N7 C8 H8A 109.0 . . ?
N7 C8 H8B 109.0 . . ?
C1 C8 H8A 109.0 . . ?
C1 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C5 C9 C1 107.06(16) . . ?
O5 C9 C1 112.24(18) . . ?
O5 C9 C5 106.43(18) . . ?
O6 C9 C1 106.03(19) . . ?
O6 C9 C5 114.47(19) . . ?
O6 C9 O5 110.7(2) . . ?
O7 C9 C1 120.3(4) . . ?
O7 C9 C5 127.6(4) . . ?
O3 C10 O4 124.4(2) . . ?
O3 C10 C1 124.0(2) . . ?
O4 C10 C1 111.60(19) . . ?
O4 C11 H11A 109.5 . . ?
O4 C11 H11B 109.5 . . ?
O4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 O2 124.7(2) . . ?
O1 C12 C5 123.3(2) . . ?
O2 C12 C5 111.93(19) . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C2 115.81(19) . . ?
N1 C14 C15 123.0(2) . . ?
C15 C14 C2 121.19(19) . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(2) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.6(2) . . ?
C18 C17 H17 120.7 . . ?
N1 C18 C17 123.2(2) . . ?
N1 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
N2 C19 C4 115.73(18) . . ?
N2 C19 C23 122.4(2) . . ?
C23 C19 C4 121.84(19) . . ?
N2 C20 H20 118.7 . . ?
N2 C20 C21 122.7(2) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118.2(2) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.2 . . ?
C19 C23 H23 120.7 . . ?
C22 C23 C19 118.7(2) . . ?
C22 C23 H23 120.7 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 H25 109.0 . . ?
N7 C25 C26 109.73(17) . . ?
N7 C25 C31 112.15(16) . . ?
C26 C25 H25 109.0 . . ?
C26 C25 C31 107.88(17) . . ?
C31 C25 H25 109.0 . . ?
N4 C26 C25 116.01(18) . . ?
N4 C26 C27 123.0(2) . . ?
C27 C26 C25 120.7(2) . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.5(2) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.2(2) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(2) . . ?
C30 C29 H29 120.6 . . ?
N4 C30 C29 122.8(2) . . ?
N4 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
N5 C31 C25 116.4(2) . . ?
N5 C31 C32 123.4(2) . . ?
C32 C31 C25 120.14(19) . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.5(2) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.9(3) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 120.9 . . ?
C33 C34 C35 118.2(2) . . ?
C35 C34 H34 120.9 . . ?
N5 C35 C34 123.9(2) . . ?
N5 C35 H35 118.0 . . ?
C34 C35 H35 118.0 . . ?
O8 C37 H37A 109.5 . . ?
O8 C37 H37B 109.5 . . ?
O8 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
F11 B1 F13 109.6(4) . . ?
F12 B1 F11 111.0(4) . . ?
F12 B1 F13 104.8(3) . . ?
F14 B1 F11 109.7(3) . . ?
F14 B1 F12 114.4(4) . . ?
F14 B1 F13 107.0(4) . . ?
F21 B2 F24 108.0(2) . . ?
F22 B2 F21 110.5(2) . . ?
F22 B2 F23 110.4(2) . . ?
F22 B2 F24 109.6(2) . . ?
F23 B2 F21 109.5(2) . . ?
F23 B2 F24 108.8(2) . . ?
C9 O5 H5 109.5 . . ?
C9 O6 C36 119.0(3) . . ?
O6 C36 H36A 109.5 . . ?
O6 C36 H36B 109.5 . . ?
O6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C81 O81 C83A 112.6(5) . . ?
C83B O81 C81 113.8(5) . . ?
O81 C81 H81A 108.6 . . ?
O81 C81 H81B 108.6 . . ?
H81A C81 H81B 107.6 . . ?
C82 C81 O81 114.7(4) . . ?
C82 C81 H81A 108.6 . . ?
C82 C81 H81B 108.6 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O81 C83A H83A 109.7 . . ?
O81 C83A H83B 109.7 . . ?
H83A C83A H83B 108.2 . . ?
C84A C83A O81 110.0(8) . . ?
C84A C83A H83A 109.7 . . ?
C84A C83A H83B 109.7 . . ?
C83A C84A H84A 109.5 . . ?
C83A C84A H84B 109.5 . . ?
C83A C84A H84C 109.5 . . ?
H84A C84A H84B 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
O81 C83B H83C 110.4 . . ?
O81 C83B H83D 110.4 . . ?
O81 C83B C84B 106.8(8) . . ?
H83C C83B H83D 108.6 . . ?
C84B C83B H83C 110.4 . . ?
C84B C83B H83D 110.4 . . ?
C83B C84B H84D 109.5 . . ?
C83B C84B H84E 109.5 . . ?
C83B C84B H84F 109.5 . . ?
H84D C84B H84E 109.5 . . ?
H84D C84B H84F 109.5 . . ?
H84E C84B H84F 109.5 . . ?

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
Fe N1 C14 C2 4.1(2) . . . . ?
Fe N1 C14 C15 -176.89(17) . . . . ?
Fe N1 C18 C17 176.65(19) . . . . ?
Fe N2 C19 C4 -2.0(2) . . . . ?
Fe N2 C19 C23 177.28(17) . . . . ?
Fe N2 C20 C21 -175.44(17) . . . . ?
Fe N3 C2 C1 73.86(17) . . . . ?
Fe N3 C2 C14 -48.54(17) . . . . ?
Fe N3 C4 C5 -76.15(17) . . . . ?
Fe N3 C4 C19 45.83(17) . . . . ?
Fe N4 C26 C25 -15.1(2) . . . . ?
Fe N4 C26 C27 170.74(19) . . . . ?
Fe N4 C30 C29 -170.1(2) . . . . ?
Fe N7 C6 C5 67.43(18) . . . . ?
Fe N7 C8 C1 -73.11(18) . . . . ?
Fe N7 C25 C26 -44.72(18) . . . . ?
Fe N7 C25 C31 75.16(17) . . . . ?
N1 C14 C15 C16 0.1(4) . . . . ?
N2 C19 C23 C22 -1.2(4) . . . . ?
N2 C20 C21 C22 -2.1(4) . . . . ?
N3 C2 C14 N1 30.1(2) . . . . ?
N3 C2 C14 C15 -148.9(2) . . . . ?
N3 C4 C5 C6 68.4(2) . . . . ?
N3 C4 C5 C9 -52.6(2) . . . . ?
N3 C4 C5 C12 -174.01(17) . . . . ?
N3 C4 C19 N2 -30.3(2) . . . . ?
N3 C4 C19 C23 150.4(2) . . . . ?
N4 C26 C27 C28 1.4(4) . . . . ?
N5 C31 C32 C33 0.5(4) . . . . ?
N7 C25 C26 N4 41.8(3) . . . . ?
N7 C25 C26 C27 -143.8(2) . . . . ?
N7 C25 C31 N5 -57.8(2) . . . . ?
N7 C25 C31 C32 124.5(2) . . . . ?
C1 C2 C14 N1 -93.3(2) . . . . ?
C1 C2 C14 C15 87.7(2) . . . . ?
C1 C9 O6 C36 179.0(3) . . . . ?
C2 N3 C4 C5 45.0(2) . . . . ?
C2 N3 C4 C19 167.02(16) . . . . ?
C2 C1 C8 N7 62.8(2) . . . . ?
C2 C1 C9 C5 -65.0(2) . . . . ?
C2 C1 C9 O5 51.4(2) . . . . ?
C2 C1 C9 O6 172.36(19) . . . . ?
C2 C1 C9 O7 138.3(6) . . . . ?
C2 C1 C10 O3 116.5(2) . . . . ?
C2 C1 C10 O4 -61.8(2) . . . . ?
C2 C14 C15 C16 179.1(2) . . . . ?
C4 N3 C2 C1 -47.3(2) . . . . ?
C4 N3 C2 C14 -169.68(16) . . . . ?
C4 C5 C6 N7 -59.1(2) . . . . ?
C4 C5 C9 C1 62.7(2) . . . . ?
C4 C5 C9 O5 -57.5(2) . . . . ?
C4 C5 C9 O6 179.86(19) . . . . ?
C4 C5 C9 O7 -142.9(7) . . . . ?
C4 C5 C12 O1 -124.5(3) . . . . ?
C4 C5 C12 O2 53.2(2) . . . . ?
C4 C19 C23 C22 178.0(2) . . . . ?
C5 C4 C19 N2 93.7(2) . . . . ?
C5 C4 C19 C23 -85.6(2) . . . . ?
C5 C9 O6 C36 61.3(3) . . . . ?
C6 N7 C8 C1 56.2(2) . . . . ?
C6 N7 C25 C26 -170.04(16) . . . . ?
C6 N7 C25 C31 -50.2(2) . . . . ?
C6 C5 C9 C1 -61.9(2) . . . . ?
C6 C5 C9 O5 177.88(17) . . . . ?
C6 C5 C9 O6 55.3(2) . . . . ?
C6 C5 C9 O7 92.5(7) . . . . ?
C6 C5 C12 O1 -1.9(3) . . . . ?
C6 C5 C12 O2 175.90(18) . . . . ?
C8 N7 C6 C5 -58.0(2) . . . . ?
C8 N7 C25 C26 72.2(2) . . . . ?
C8 N7 C25 C31 -167.90(16) . . . . ?
C8 C1 C2 N3 -64.4(2) . . . . ?
C8 C1 C2 C14 56.0(2) . . . . ?
C8 C1 C9 C5 59.9(2) . . . . ?
C8 C1 C9 O5 176.34(17) . . . . ?
C8 C1 C9 O6 -62.7(2) . . . . ?
C8 C1 C9 O7 -96.7(6) . . . . ?
C8 C1 C10 O3 -7.2(3) . . . . ?
C8 C1 C10 O4 174.48(17) . . . . ?
C9 C1 C2 N3 57.1(2) . . . . ?
C9 C1 C2 C14 177.51(17) . . . . ?
C9 C1 C8 N7 -58.3(2) . . . . ?
C9 C1 C10 O3 -125.2(2) . . . . ?
C9 C1 C10 O4 56.5(2) . . . . ?
C9 C5 C6 N7 62.3(2) . . . . ?
C9 C5 C12 O1 115.9(3) . . . . ?
C9 C5 C12 O2 -66.3(2) . . . . ?
C10 C1 C2 N3 176.89(16) . . . . ?
C10 C1 C2 C14 -62.7(2) . . . . ?
C10 C1 C8 N7 -177.33(16) . . . . ?
C10 C1 C9 C5 176.36(17) . . . . ?
C10 C1 C9 O5 -67.2(2) . . . . ?
C10 C1 C9 O6 53.7(2) . . . . ?
C10 C1 C9 O7 19.7(6) . . . . ?
C11 O4 C10 O3 0.4(3) . . . . ?
C11 O4 C10 C1 178.72(19) . . . . ?
C12 C5 C6 N7 -177.47(16) . . . . ?
C12 C5 C9 C1 -178.59(17) . . . . ?
C12 C5 C9 O5 61.2(2) . . . . ?
C12 C5 C9 O6 -61.4(3) . . . . ?
C12 C5 C9 O7 -24.2(7) . . . . ?
C13 O2 C12 O1 -1.6(4) . . . . ?
C13 O2 C12 C5 -179.3(2) . . . . ?
C14 N1 C18 C17 -1.6(4) . . . . ?
C14 C15 C16 C17 -1.8(4) . . . . ?
C15 C16 C17 C18 1.7(4) . . . . ?
C16 C17 C18 N1 0.0(4) . . . . ?
C18 N1 C14 C2 -177.43(19) . . . . ?
C18 N1 C14 C15 1.6(3) . . . . ?
C19 N2 C20 C21 2.5(3) . . . . ?
C19 C4 C5 C6 -51.7(2) . . . . ?
C19 C4 C5 C9 -172.61(16) . . . . ?
C19 C4 C5 C12 66.0(2) . . . . ?
C20 N2 C19 C4 180.00(19) . . . . ?
C20 N2 C19 C23 -0.7(3) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C21 C22 C23 C19 1.5(4) . . . . ?
C24 N3 C2 C1 -167.02(16) . . . . ?
C24 N3 C2 C14 70.6(2) . . . . ?
C24 N3 C4 C5 165.08(17) . . . . ?
C24 N3 C4 C19 -72.9(2) . . . . ?
C25 N7 C6 C5 -174.21(16) . . . . ?
C25 N7 C8 C1 172.90(16) . . . . ?
C25 C26 C27 C28 -172.5(2) . . . . ?
C25 C31 C32 C33 178.0(3) . . . . ?
C26 N4 C30 C29 2.6(4) . . . . ?
C26 C25 C31 N5 63.1(2) . . . . ?
C26 C25 C31 C32 -114.6(2) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
C27 C28 C29 C30 -0.8(4) . . . . ?
C28 C29 C30 N4 -0.8(4) . . . . ?
C30 N4 C26 C25 171.3(2) . . . . ?
C30 N4 C26 C27 -2.9(4) . . . . ?
C31 N5 C35 C34 0.6(4) . . . . ?
C31 C25 C26 N4 -80.6(2) . . . . ?
C31 C25 C26 C27 93.7(3) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C32 C33 C34 C35 -0.9(5) . . . . ?
C33 C34 C35 N5 0.3(4) . . . . ?
C35 N5 C31 C25 -178.67(19) . . . . ?
C35 N5 C31 C32 -1.1(3) . . . . ?
O5 C9 O6 C36 -59.0(3) . . . . ?
O7 C9 O6 C36 -60.2(6) . . . . ?
C81 O81 C83A C84A -113.2(7) . . . . ?
C81 O81 C83B C84B 96.9(8) . . . . ?
C83A O81 C81 C82 -91.5(7) . . . . ?
C83A O81 C83B C84B -4.1(8) . . . . ?
C83B O81 C81 C82 -148.8(5) . . . . ?
C83B O81 C83A C84A -9.9(7) . . . . ?

_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.896
_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.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/n'
_symmetry_int_tables_number      14

_chemical_absolute_configuration .

_diffrn_ambient_environment      'perfluoro polyether oil'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2
_database_code_depnum_ccdc_archive 'CCDC 1030276'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_co_hr10
_audit_creation_date             2013-07-17
_audit_update_record             'Wed Jul 17 16:07:32 CEST 2013'

_audit_block_code                co_hr10
_audit_block_refno               1572
_audit_block_usercomment         HR371


_chemical_formula_moiety         'C34 H37 Fe N6 O7, 2(Cl O4), H2 O, C2 H3 N'
_chemical_formula_sum            'C36 H42 Cl2 Fe N7 O16'
_chemical_formula_weight         955.51
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      100(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.353(6)
_cell_length_b                   13.488(6)
_cell_length_c                   13.681(6)
_cell_angle_alpha                61.283(7)
_cell_angle_beta                 69.065(14)
_cell_angle_gamma                68.674(11)
_cell_volume                     1962.1(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8161
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.03
_cell_measurement_theta_min      2.68
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.7022

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (Sheldrick & Bruker AXS, 2004-2008)
;
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50130
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.453
_diffrn_reflns_theta_min         1.680
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10051
_reflns_number_total             13127
_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       
;
SAINT 8.x (Bruker AXS, 1997-2012). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT 8.x (Bruker AXS, 1997-2011)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
'encif (Wadepohl, 2009-13); encifer 1.4 (CCDC, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_shelxl_version_number           2013-3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         13127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.033
_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)+(0.0557P)²+1.1886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1152
_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.a Free rotating group:
 O8(H8C,H8D)
2.b Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C25(H25)
2.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B)
2.d Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
 C23(H23), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
  C35(H35)
2.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C36(H36A,H36B,
 H36C), C53(H53A,H53B,H53C)
2.f Idealised tetrahedral OH refined as rotating group:
 O5(H5), O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Fe Fe 0.77663(2) 0.69220(2) 0.27002(2) 0.01003(6) Uani 1 1 d . . . . .
O1 O 0.66252(10) 0.95921(12) -0.14181(11) 0.0168(2) Uani 1 1 d . . . . .
O2 O 0.84057(10) 0.96712(11) -0.19960(10) 0.0130(2) Uani 1 1 d . . . . .
O3 O 0.85629(10) 1.13288(11) 0.11828(10) 0.0145(2) Uani 1 1 d . . . . .
O4 O 0.67228(10) 1.18356(10) 0.14272(11) 0.0140(2) Uani 1 1 d . . . . .
O5 O 0.66909(9) 1.12147(10) -0.03664(10) 0.0114(2) Uani 1 1 d . . . . .
H5 H 0.6763 1.1876 -0.0537 0.017 Uiso 1 1 calc R U . . .
O6 O 0.85979(9) 1.07402(10) -0.07187(10) 0.0104(2) Uani 1 1 d . . . . .
H6 H 0.8545 1.1080 -0.1404 0.016 Uiso 1 1 calc R U . . .
O7 O 0.85341(11) 0.55165(11) 0.34832(12) 0.0187(3) Uani 1 1 d . . . . .
N1 N 0.82104(11) 0.64809(12) 0.12001(12) 0.0119(3) Uani 1 1 d . . . . .
N2 N 0.82043(11) 0.76890(12) 0.34991(11) 0.0114(3) Uani 1 1 d . . . . .
N3 N 0.88434(10) 0.80478(11) 0.13368(11) 0.0084(2) Uani 1 1 d . . . . .
N4 N 0.63162(11) 0.63429(12) 0.32155(12) 0.0123(3) Uani 1 1 d . . . . .
N5 N 0.57522(13) 0.77214(13) 0.45583(12) 0.0158(3) Uani 1 1 d . . . . .
N7 N 0.64879(11) 0.86160(12) 0.20102(11) 0.0094(2) Uani 1 1 d . . . . .
C1 C 0.75798(12) 0.92507(13) -0.00359(13) 0.0087(3) Uani 1 1 d . . . . .
C2 C 0.86739(12) 0.83413(13) 0.02010(13) 0.0090(3) Uani 1 1 d . . . . .
H2 H 0.9303 0.8657 -0.0409 0.011 Uiso 1 1 calc R U . . .
C4 C 0.86887(12) 0.90839(13) 0.15607(13) 0.0088(3) Uani 1 1 d . . . . .
H4 H 0.9349 0.9423 0.1113 0.011 Uiso 1 1 calc R U . . .
C5 C 0.76386(12) 1.00465(13) 0.12334(13) 0.0088(3) Uani 1 1 d . . . . .
C6 C 0.65681(12) 0.96824(14) 0.20221(13) 0.0098(3) Uani 1 1 d . . . . .
H6A H 0.6540 0.9535 0.2812 0.012 Uiso 1 1 calc R U . . .
H6B H 0.5930 1.0324 0.1772 0.012 Uiso 1 1 calc R U . . .
C8 C 0.65293(12) 0.88644(14) 0.08152(13) 0.0099(3) Uani 1 1 d . . . . .
H8A H 0.5875 0.9483 0.0573 0.012 Uiso 1 1 calc R U . . .
H8B H 0.6492 0.8157 0.0792 0.012 Uiso 1 1 calc R U . . .
C9 C 0.76349(12) 1.03736(13) -0.00248(13) 0.0090(3) Uani 1 1 d . . . . .
C10 C 0.74659(13) 0.95226(13) -0.12196(13) 0.0107(3) Uani 1 1 d . . . . .
C11 C 0.83957(15) 0.98847(16) -0.31395(14) 0.0172(3) Uani 1 1 d . . . . .
H11A H 0.9139 0.9910 -0.3627 0.026 Uiso 1 1 calc R U . . .
H11B H 0.7883 1.0629 -0.3459 0.026 Uiso 1 1 calc R U . . .
H11C H 0.8159 0.9258 -0.3104 0.026 Uiso 1 1 calc R U . . .
C12 C 0.77142(13) 1.11298(14) 0.12841(13) 0.0106(3) Uani 1 1 d . . . . .
C13 C 0.67205(16) 1.29114(15) 0.14479(16) 0.0189(3) Uani 1 1 d . . . . .
H13A H 0.7135 1.3374 0.0711 0.028 Uiso 1 1 calc R U . . .
H13B H 0.7066 1.2722 0.2059 0.028 Uiso 1 1 calc R U . . .
H13C H 0.5959 1.3359 0.1588 0.028 Uiso 1 1 calc R U . . .
C14 C 0.86678(13) 0.72335(14) 0.01864(14) 0.0105(3) Uani 1 1 d . . . . .
C15 C 0.90679(14) 0.70154(15) -0.07938(15) 0.0150(3) Uani 1 1 d . . . . .
H15 H 0.9410 0.7549 -0.1489 0.018 Uiso 1 1 calc R U . . .
C16 C 0.89604(15) 0.60033(16) -0.07428(16) 0.0181(3) Uani 1 1 d . . . . .
H16 H 0.9197 0.5849 -0.1409 0.022 Uiso 1 1 calc R U . . .
C17 C 0.85000(15) 0.52231(16) 0.03025(16) 0.0182(3) Uani 1 1 d . . . . .
H17 H 0.8421 0.4522 0.0364 0.022 Uiso 1 1 calc R U . . .
C18 C 0.81588(14) 0.54791(15) 0.12520(16) 0.0159(3) Uani 1 1 d . . . . .
H18 H 0.7876 0.4925 0.1971 0.019 Uiso 1 1 calc R U . . .
C19 C 0.86412(12) 0.86217(14) 0.28301(13) 0.0105(3) Uani 1 1 d . . . . .
C20 C 0.90255(14) 0.91085(15) 0.32806(14) 0.0137(3) Uani 1 1 d . . . . .
H20 H 0.9332 0.9768 0.2797 0.016 Uiso 1 1 calc R U . . .
C21 C 0.89515(15) 0.86087(16) 0.44556(15) 0.0173(3) Uani 1 1 d . . . . .
H21 H 0.9203 0.8928 0.4786 0.021 Uiso 1 1 calc R U . . .
C22 C 0.85077(15) 0.76424(16) 0.51366(15) 0.0181(3) Uani 1 1 d . . . . .
H22 H 0.8450 0.7290 0.5939 0.022 Uiso 1 1 calc R U . . .
C23 C 0.81501(14) 0.71995(15) 0.46305(14) 0.0152(3) Uani 1 1 d . . . . .
H23 H 0.7857 0.6529 0.5095 0.018 Uiso 1 1 calc R U . . .
C24 C 1.00041(12) 0.73422(14) 0.13947(14) 0.0112(3) Uani 1 1 d . . . . .
H24A H 1.0141 0.7153 0.2130 0.017 Uiso 1 1 calc R U . . .
H24B H 1.0522 0.7791 0.0771 0.017 Uiso 1 1 calc R U . . .
H24C H 1.0106 0.6622 0.1322 0.017 Uiso 1 1 calc R U . . .
C25 C 0.53765(12) 0.83656(14) 0.27089(13) 0.0110(3) Uani 1 1 d . . . . .
H25 H 0.4801 0.8928 0.2266 0.013 Uiso 1 1 calc R U . . .
C26 C 0.53823(13) 0.71463(15) 0.29642(14) 0.0130(3) Uani 1 1 d . . . . .
C27 C 0.44547(15) 0.68462(17) 0.30552(15) 0.0182(3) Uani 1 1 d . . . . .
H27 H 0.3808 0.7426 0.2858 0.022 Uiso 1 1 calc R U . . .
C28 C 0.44936(16) 0.56743(18) 0.34428(17) 0.0225(4) Uani 1 1 d . . . . .
H28 H 0.3874 0.5443 0.3504 0.027 Uiso 1 1 calc R U . . .
C29 C 0.54366(16) 0.48522(17) 0.37372(16) 0.0207(4) Uani 1 1 d . . . . .
H29 H 0.5469 0.4048 0.4018 0.025 Uiso 1 1 calc R U . . .
C30 C 0.63364(15) 0.52114(15) 0.36189(14) 0.0158(3) Uani 1 1 d . . . . .
H30 H 0.6985 0.4644 0.3828 0.019 Uiso 1 1 calc R U . . .
C31 C 0.50802(13) 0.84615(14) 0.38468(14) 0.0122(3) Uani 1 1 d . . . . .
C32 C 0.41590(15) 0.92750(17) 0.40998(18) 0.0213(4) Uani 1 1 d . . . . .
H32 H 0.3702 0.9783 0.3569 0.026 Uiso 1 1 calc R U . . .
C33 C 0.39214(17) 0.9328(2) 0.5149(2) 0.0304(5) Uani 1 1 d . . . . .
H33 H 0.3291 0.9868 0.5356 0.036 Uiso 1 1 calc R U . . .
C34 C 0.46132(17) 0.8585(2) 0.58867(17) 0.0262(4) Uani 1 1 d . . . . .
H34 H 0.4474 0.8613 0.6605 0.031 Uiso 1 1 calc R U . . .
C35 C 0.55157(17) 0.77961(17) 0.55618(15) 0.0211(4) Uani 1 1 d . . . . .
H35 H 0.5989 0.7284 0.6075 0.025 Uiso 1 1 calc R U . . .
C36 C 0.94428(17) 0.48420(17) 0.39694(18) 0.0236(4) Uani 1 1 d . . . . .
H36A H 1.0013 0.4502 0.3454 0.035 Uiso 1 1 calc R U . . .
H36B H 0.9219 0.4219 0.4703 0.035 Uiso 1 1 calc R U . . .
H36C H 0.9737 0.5330 0.4094 0.035 Uiso 1 1 calc R U . . .
Cl1 Cl 0.86476(4) 0.22928(4) 0.39261(3) 0.01700(9) Uani 1 1 d . . . . .
O11 O 0.87769(14) 0.10728(12) 0.42796(13) 0.0288(3) Uani 1 1 d . . . . .
O12 O 0.79404(16) 0.29452(14) 0.31375(15) 0.0365(4) Uani 1 1 d . . . . .
O13 O 0.97062(14) 0.25738(17) 0.33970(15) 0.0374(4) Uani 1 1 d . . . . .
O14 O 0.81566(13) 0.25928(13) 0.49093(12) 0.0259(3) Uani 1 1 d . . . . .
Cl2 Cl 0.71717(4) 0.45926(4) 0.81011(4) 0.01728(9) Uani 1 1 d . . . . .
O21 O 0.77748(13) 0.49378(15) 0.85133(15) 0.0327(4) Uani 1 1 d . . . . .
O22 O 0.77233(14) 0.46745(14) 0.69501(12) 0.0303(3) Uani 1 1 d . . . . .
O23 O 0.60747(13) 0.52862(16) 0.81268(18) 0.0398(4) Uani 1 1 d . . . . .
O24 O 0.71462(16) 0.33930(13) 0.88184(14) 0.0373(4) Uani 1 1 d . . . . .
O8 O 0.16172(12) 0.77285(12) 0.29175(11) 0.0226(3) Uani 1 1 d G . . . .
H8C H 0.1784 0.7045 0.3010 0.031(7) Uiso 1 1 d G . . . .
H8D H 0.1527 0.7723 0.3533 0.038(8) Uiso 1 1 d G . . . .
N51 N 0.6469(3) 0.7924(2) 0.7538(2) 0.0590(7) Uani 1 1 d . . . . .
C52 C 0.6133(2) 0.7433(2) 0.8483(2) 0.0372(6) Uani 1 1 d . . . . .
C53 C 0.5712(2) 0.6800(3) 0.9693(2) 0.0422(6) Uani 1 1 d . . . . .
H53A H 0.5090 0.6514 0.9790 0.063 Uiso 1 1 calc R U . . .
H53B H 0.5465 0.7318 1.0089 0.063 Uiso 1 1 calc R U . . .
H53C H 0.6297 0.6140 1.0015 0.063 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
Fe O7 1.7923(14) . ?
Fe N1 2.2281(17) . ?
Fe N2 2.1425(16) . ?
Fe N3 2.1916(15) . ?
Fe N4 2.1099(16) . ?
Fe N7 2.2951(15) . ?
O1 C10 1.208(2) . ?
O2 C10 1.330(2) . ?
O2 C11 1.453(2) . ?
O3 C12 1.204(2) . ?
O4 C12 1.332(2) . ?
O4 C13 1.464(2) . ?
O5 H5 0.8400 . ?
O5 C9 1.4020(19) . ?
O6 H6 0.8400 . ?
O6 C9 1.3921(19) . ?
O7 C36 1.391(2) . ?
N1 C14 1.349(2) . ?
N1 C18 1.345(2) . ?
N2 C19 1.344(2) . ?
N2 C23 1.345(2) . ?
N3 C2 1.489(2) . ?
N3 C4 1.499(2) . ?
N3 C24 1.502(2) . ?
N4 C26 1.346(2) . ?
N4 C30 1.344(2) . ?
N5 C31 1.337(2) . ?
N5 C35 1.340(2) . ?
N7 C6 1.489(2) . ?
N7 C8 1.487(2) . ?
N7 C25 1.507(2) . ?
C1 C2 1.548(2) . ?
C1 C8 1.542(2) . ?
C1 C9 1.550(2) . ?
C1 C10 1.531(2) . ?
C2 H2 1.0000 . ?
C2 C14 1.507(2) . ?
C4 H4 1.0000 . ?
C4 C5 1.555(2) . ?
C4 C19 1.523(2) . ?
C5 C6 1.532(2) . ?
C5 C9 1.560(2) . ?
C5 C12 1.536(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.387(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(3) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.506(2) . ?
C25 C31 1.521(2) . ?
C26 C27 1.385(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(3) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Cl1 O11 1.4352(16) . ?
Cl1 O12 1.4287(16) . ?
Cl1 O13 1.4355(17) . ?
Cl1 O14 1.4501(15) . ?
Cl2 O21 1.4258(16) . ?
Cl2 O22 1.4483(17) . ?
Cl2 O23 1.4213(17) . ?
Cl2 O24 1.4396(16) . ?
O8 H8C 0.8206 . ?
O8 H8D 0.8034 . ?
N51 C52 1.136(4) . ?
C52 C53 1.452(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

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
O7 Fe N1 90.78(6) . . ?
O7 Fe N2 90.71(7) . . ?
O7 Fe N3 112.13(6) . . ?
O7 Fe N4 93.52(7) . . ?
O7 Fe N7 168.26(6) . . ?
N1 Fe N7 95.66(6) . . ?
N2 Fe N1 145.73(5) . . ?
N2 Fe N3 74.18(6) . . ?
N2 Fe N7 89.48(6) . . ?
N3 Fe N1 73.59(6) . . ?
N3 Fe N7 79.19(6) . . ?
N4 Fe N1 86.85(6) . . ?
N4 Fe N2 127.20(6) . . ?
N4 Fe N3 147.43(5) . . ?
N4 Fe N7 77.09(6) . . ?
C10 O2 C11 115.74(13) . . ?
C12 O4 C13 115.11(13) . . ?
C9 O5 H5 109.5 . . ?
C9 O6 H6 109.5 . . ?
C36 O7 Fe 149.12(12) . . ?
C14 N1 Fe 116.58(11) . . ?
C18 N1 Fe 125.01(11) . . ?
C18 N1 C14 118.06(15) . . ?
C19 N2 Fe 118.45(11) . . ?
C19 N2 C23 119.50(15) . . ?
C23 N2 Fe 121.75(12) . . ?
C2 N3 Fe 110.07(9) . . ?
C2 N3 C4 114.24(12) . . ?
C2 N3 C24 107.98(12) . . ?
C4 N3 Fe 110.25(9) . . ?
C4 N3 C24 107.84(12) . . ?
C24 N3 Fe 106.10(10) . . ?
C26 N4 Fe 118.07(11) . . ?
C30 N4 Fe 121.86(12) . . ?
C30 N4 C26 119.25(15) . . ?
C31 N5 C35 117.20(16) . . ?
C6 N7 Fe 117.99(10) . . ?
C6 N7 C25 109.07(12) . . ?
C8 N7 Fe 108.52(9) . . ?
C8 N7 C6 108.07(12) . . ?
C8 N7 C25 106.61(12) . . ?
C25 N7 Fe 106.04(9) . . ?
C2 C1 C9 107.72(12) . . ?
C8 C1 C2 114.93(13) . . ?
C8 C1 C9 109.43(12) . . ?
C10 C1 C2 109.35(12) . . ?
C10 C1 C8 106.30(13) . . ?
C10 C1 C9 109.01(12) . . ?
N3 C2 C1 112.12(12) . . ?
N3 C2 H2 109.0 . . ?
N3 C2 C14 107.67(12) . . ?
C1 C2 H2 109.0 . . ?
C14 C2 C1 109.85(13) . . ?
C14 C2 H2 109.0 . . ?
N3 C4 H4 108.7 . . ?
N3 C4 C5 113.43(12) . . ?
N3 C4 C19 105.97(12) . . ?
C5 C4 H4 108.7 . . ?
C19 C4 H4 108.7 . . ?
C19 C4 C5 111.10(12) . . ?
C4 C5 C9 109.71(12) . . ?
C6 C5 C4 112.87(13) . . ?
C6 C5 C9 109.13(12) . . ?
C6 C5 C12 110.39(13) . . ?
C12 C5 C4 107.17(13) . . ?
C12 C5 C9 107.43(12) . . ?
N7 C6 C5 111.44(12) . . ?
N7 C6 H6A 109.3 . . ?
N7 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N7 C8 C1 113.06(13) . . ?
N7 C8 H8A 109.0 . . ?
N7 C8 H8B 109.0 . . ?
C1 C8 H8A 109.0 . . ?
C1 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
O5 C9 C1 106.12(12) . . ?
O5 C9 C5 112.76(12) . . ?
O6 C9 O5 111.90(13) . . ?
O6 C9 C1 113.06(12) . . ?
O6 C9 C5 107.47(12) . . ?
C1 C9 C5 105.44(12) . . ?
O1 C10 O2 124.51(15) . . ?
O1 C10 C1 123.96(15) . . ?
O2 C10 C1 111.53(13) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 O4 124.23(15) . . ?
O3 C12 C5 124.37(15) . . ?
O4 C12 C5 111.38(13) . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C2 114.51(14) . . ?
N1 C14 C15 122.46(16) . . ?
C15 C14 C2 123.00(14) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 118.95(16) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.57(17) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.15(17) . . ?
C18 C17 H17 120.4 . . ?
N1 C18 C17 122.69(16) . . ?
N1 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
N2 C19 C4 115.02(14) . . ?
N2 C19 C20 121.62(15) . . ?
C20 C19 C4 123.36(14) . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.62(16) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.33(17) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 118.95(16) . . ?
C23 C22 H22 120.5 . . ?
N2 C23 C22 121.97(17) . . ?
N2 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 H25 109.2 . . ?
N7 C25 C31 111.95(13) . . ?
C26 C25 N7 109.84(13) . . ?
C26 C25 H25 109.2 . . ?
C26 C25 C31 107.50(13) . . ?
C31 C25 H25 109.2 . . ?
N4 C26 C25 115.28(14) . . ?
N4 C26 C27 121.94(16) . . ?
C27 C26 C25 122.43(16) . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.36(17) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.54(17) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.16(18) . . ?
C30 C29 H29 120.4 . . ?
N4 C30 C29 121.66(17) . . ?
N4 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
N5 C31 C25 116.02(14) . . ?
N5 C31 C32 123.72(17) . . ?
C32 C31 C25 120.26(16) . . ?
C31 C32 H32 120.9 . . ?
C31 C32 C33 118.14(19) . . ?
C33 C32 H32 120.9 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.04(19) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.81(18) . . ?
C35 C34 H34 120.6 . . ?
N5 C35 C34 123.09(19) . . ?
N5 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
O7 C36 H36A 109.5 . . ?
O7 C36 H36B 109.5 . . ?
O7 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O11 Cl1 O13 109.62(11) . . ?
O11 Cl1 O14 109.96(9) . . ?
O12 Cl1 O11 109.51(10) . . ?
O12 Cl1 O13 110.00(12) . . ?
O12 Cl1 O14 108.78(10) . . ?
O13 Cl1 O14 108.95(10) . . ?
O21 Cl2 O22 110.21(10) . . ?
O21 Cl2 O24 108.48(11) . . ?
O23 Cl2 O21 110.87(10) . . ?
O23 Cl2 O22 110.22(11) . . ?
O23 Cl2 O24 109.39(12) . . ?
O24 Cl2 O22 107.59(10) . . ?
H8C O8 H8D 106.3 . . ?
N51 C52 C53 179.5(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

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
Fe N1 C14 C2 -7.46(17) . . . . ?
Fe N1 C14 C15 174.39(12) . . . . ?
Fe N1 C18 C17 -176.43(13) . . . . ?
Fe N2 C19 C4 4.63(17) . . . . ?
Fe N2 C19 C20 -174.82(12) . . . . ?
Fe N2 C23 C22 175.14(13) . . . . ?
Fe N3 C2 C1 74.96(13) . . . . ?
Fe N3 C2 C14 -45.99(13) . . . . ?
Fe N3 C4 C5 -78.99(13) . . . . ?
Fe N3 C4 C19 43.16(13) . . . . ?
Fe N4 C26 C25 -19.98(18) . . . . ?
Fe N4 C26 C27 166.62(13) . . . . ?
Fe N4 C30 C29 -166.68(13) . . . . ?
Fe N7 C6 C5 64.35(15) . . . . ?
Fe N7 C8 C1 -71.48(14) . . . . ?
Fe N7 C25 C26 -37.36(14) . . . . ?
Fe N7 C25 C31 81.99(13) . . . . ?
N1 Fe O7 C36 110.9(3) . . . . ?
N1 C14 C15 C16 2.3(2) . . . . ?
N2 Fe O7 C36 -34.8(3) . . . . ?
N2 C19 C20 C21 0.0(2) . . . . ?
N3 Fe O7 C36 38.4(3) . . . . ?
N3 C2 C14 N1 34.95(17) . . . . ?
N3 C2 C14 C15 -146.90(15) . . . . ?
N3 C4 C5 C6 69.21(16) . . . . ?
N3 C4 C5 C9 -52.71(16) . . . . ?
N3 C4 C5 C12 -169.05(12) . . . . ?
N3 C4 C19 N2 -31.54(17) . . . . ?
N3 C4 C19 C20 147.91(15) . . . . ?
N4 Fe O7 C36 -162.2(3) . . . . ?
N4 C26 C27 C28 1.4(3) . . . . ?
N5 C31 C32 C33 0.2(3) . . . . ?
N7 Fe O7 C36 -125.7(3) . . . . ?
N7 C25 C26 N4 39.69(19) . . . . ?
N7 C25 C26 C27 -146.95(16) . . . . ?
N7 C25 C31 N5 -61.86(19) . . . . ?
N7 C25 C31 C32 118.44(17) . . . . ?
C1 C2 C14 N1 -87.41(16) . . . . ?
C1 C2 C14 C15 90.74(18) . . . . ?
C2 N3 C4 C5 45.56(16) . . . . ?
C2 N3 C4 C19 167.71(12) . . . . ?
C2 C1 C8 N7 61.45(17) . . . . ?
C2 C1 C9 O5 173.58(12) . . . . ?
C2 C1 C9 O6 50.55(16) . . . . ?
C2 C1 C9 C5 -66.58(14) . . . . ?
C2 C1 C10 O1 135.46(16) . . . . ?
C2 C1 C10 O2 -44.53(17) . . . . ?
C2 C14 C15 C16 -175.68(15) . . . . ?
C4 N3 C2 C1 -49.69(16) . . . . ?
C4 N3 C2 C14 -170.63(12) . . . . ?
C4 C5 C6 N7 -58.70(17) . . . . ?
C4 C5 C9 O5 178.17(12) . . . . ?
C4 C5 C9 O6 -58.04(16) . . . . ?
C4 C5 C9 C1 62.81(15) . . . . ?
C4 C5 C12 O3 24.0(2) . . . . ?
C4 C5 C12 O4 -157.46(13) . . . . ?
C4 C19 C20 C21 -179.38(15) . . . . ?
C5 C4 C19 N2 92.09(16) . . . . ?
C5 C4 C19 C20 -88.46(18) . . . . ?
C6 N7 C8 C1 57.57(16) . . . . ?
C6 N7 C25 C26 -165.39(13) . . . . ?
C6 N7 C25 C31 -46.05(16) . . . . ?
C6 C5 C9 O5 54.03(17) . . . . ?
C6 C5 C9 O6 177.82(12) . . . . ?
C6 C5 C9 C1 -61.32(15) . . . . ?
C6 C5 C12 O3 147.31(15) . . . . ?
C6 C5 C12 O4 -34.18(17) . . . . ?
C8 N7 C6 C5 -59.14(15) . . . . ?
C8 N7 C25 C26 78.16(15) . . . . ?
C8 N7 C25 C31 -162.50(13) . . . . ?
C8 C1 C2 N3 -61.29(17) . . . . ?
C8 C1 C2 C14 58.38(17) . . . . ?
C8 C1 C9 O5 -60.84(15) . . . . ?
C8 C1 C9 O6 176.13(12) . . . . ?
C8 C1 C9 C5 59.00(15) . . . . ?
C8 C1 C10 O1 10.8(2) . . . . ?
C8 C1 C10 O2 -169.15(13) . . . . ?
C9 C1 C2 N3 60.95(15) . . . . ?
C9 C1 C2 C14 -179.37(12) . . . . ?
C9 C1 C8 N7 -59.86(16) . . . . ?
C9 C1 C10 O1 -107.02(18) . . . . ?
C9 C1 C10 O2 72.99(16) . . . . ?
C9 C5 C6 N7 63.55(16) . . . . ?
C9 C5 C12 O3 -93.80(18) . . . . ?
C9 C5 C12 O4 84.70(15) . . . . ?
C10 C1 C2 N3 179.28(12) . . . . ?
C10 C1 C2 C14 -61.04(16) . . . . ?
C10 C1 C8 N7 -177.45(12) . . . . ?
C10 C1 C9 O5 55.03(15) . . . . ?
C10 C1 C9 O6 -68.00(16) . . . . ?
C10 C1 C9 C5 174.87(12) . . . . ?
C11 O2 C10 O1 -2.5(2) . . . . ?
C11 O2 C10 C1 177.48(13) . . . . ?
C12 C5 C6 N7 -178.61(12) . . . . ?
C12 C5 C9 O5 -65.66(16) . . . . ?
C12 C5 C9 O6 58.13(15) . . . . ?
C12 C5 C9 C1 178.99(12) . . . . ?
C13 O4 C12 O3 0.4(2) . . . . ?
C13 O4 C12 C5 -178.10(13) . . . . ?
C14 N1 C18 C17 -3.5(2) . . . . ?
C14 C15 C16 C17 -2.9(3) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 N1 2.9(3) . . . . ?
C18 N1 C14 C2 179.00(14) . . . . ?
C18 N1 C14 C15 0.8(2) . . . . ?
C19 N2 C23 C22 1.6(2) . . . . ?
C19 C4 C5 C6 -50.04(17) . . . . ?
C19 C4 C5 C9 -171.97(12) . . . . ?
C19 C4 C5 C12 71.70(15) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 N2 -1.0(3) . . . . ?
C23 N2 C19 C4 178.43(14) . . . . ?
C23 N2 C19 C20 -1.0(2) . . . . ?
C24 N3 C2 C1 -169.65(12) . . . . ?
C24 N3 C2 C14 69.41(15) . . . . ?
C24 N3 C4 C5 165.59(12) . . . . ?
C24 N3 C4 C19 -72.26(14) . . . . ?
C25 N7 C6 C5 -174.67(12) . . . . ?
C25 N7 C8 C1 174.69(12) . . . . ?
C25 C26 C27 C28 -171.51(16) . . . . ?
C25 C31 C32 C33 179.87(17) . . . . ?
C26 N4 C30 C29 2.8(2) . . . . ?
C26 C25 C31 N5 58.84(18) . . . . ?
C26 C25 C31 C32 -120.85(17) . . . . ?
C26 C27 C28 C29 0.9(3) . . . . ?
C27 C28 C29 C30 -1.3(3) . . . . ?
C28 C29 C30 N4 -0.5(3) . . . . ?
C30 N4 C26 C25 170.16(14) . . . . ?
C30 N4 C26 C27 -3.2(2) . . . . ?
C31 N5 C35 C34 0.8(3) . . . . ?
C31 C25 C26 N4 -82.34(17) . . . . ?
C31 C25 C26 C27 91.02(18) . . . . ?
C31 C32 C33 C34 0.8(3) . . . . ?
C32 C33 C34 C35 -1.0(3) . . . . ?
C33 C34 C35 N5 0.2(3) . . . . ?
C35 N5 C31 C25 179.33(15) . . . . ?
C35 N5 C31 C32 -1.0(3) . . . . ?

_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.915
_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.
;

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2

_chemical_absolute_configuration .

_diffrn_ambient_environment      'perfluoro polyether oil'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2
_database_code_depnum_ccdc_archive 'CCDC 1030277'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_co_hr6
_audit_creation_date             
;
'Fri May 11 16:22:32 2012'
;
_audit_update_record             'Thu Jul 24 16:55:04 CEST 2014'

_audit_block_code                co_hr6
_audit_block_refno               1497
_audit_block_usercomment         'HR358, needle, yellow'

_vrf_PLAT601_co_hr6              
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        130 Ang3  
RESPONSE: see _smtbx_masks_special_details
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C33 H34 Cl Fe N6 O5, Cl1'
_chemical_formula_sum            'C33 H34 Cl2 Fe N6 O5'
_chemical_formula_weight         720.38
_chemical_melting_point          ?
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      110(1)
_chemical_oxdiff_formula         'C33 H34 Cl2 Fe1 N6 O5'
_chemical_oxdiff_usercomment     'HR358, needle, yellow'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.40726(19)
_cell_length_b                   14.6959(3)
_cell_length_c                   15.2169(4)
_cell_angle_alpha                79.632(2)
_cell_angle_beta                 84.430(2)
_cell_angle_gamma                76.8063(18)
_cell_volume                     1797.48(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23818
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      29.8144
_cell_measurement_theta_min      3.2796
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.941
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             747
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            97442
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.881
_diffrn_reflns_theta_min         3.286
_diffrn_detector_area_resol_mean 7.9621
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   25.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5224  -77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -10.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5224   77.0000   60.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5224  -77.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5224   77.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   83.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5224   57.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega  -29.00   10.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5224  -57.0000 -150.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 phi    269.00  310.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
  20.5224   20.5224   40.0000     -     41

#__ type_ start__ end____ width___ exp.time_
  8 omega  -42.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5224  -77.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
  9 omega  -42.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5224  -77.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
 10 omega  -73.00  -46.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9912  -57.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega  -51.00  -24.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9912   77.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega  -74.00  -47.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9912  -57.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega  -51.00  -24.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9912   77.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 14 omega    6.00   49.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9912   77.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
 15 omega  -51.00    3.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9912   77.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
 16 omega  -25.00    0.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9912  -57.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega  -52.00  -26.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9912   78.0000  -77.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   -1.00   89.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5224   57.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
 19 omega  -48.00   42.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5224  -57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
 20 omega  -50.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5224  -77.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
 21 omega  -48.00   42.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5224  -57.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
 22 omega  -10.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5224   77.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
 23 omega  -50.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5224  -77.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
 24 omega   -1.00   89.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5224   57.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
 25 omega  -48.00   42.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5224  -57.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
 26 omega  -24.00   93.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5224   19.0000   60.0000 117

#__ type_ start__ end____ width___ exp.time_
 27 omega  -51.00   49.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9912   77.0000  -60.0000 100

#__ type_ start__ end____ width___ exp.time_
 28 omega  -90.00    0.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9912  -57.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
 29 omega  -52.00   28.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9912   78.0000  -77.0000 80

#__ type_ start__ end____ width___ exp.time_
 30 omega  -51.00   49.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9912   77.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
 31 omega  -46.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9912   38.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
 32 omega  -94.00   52.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9912    0.0000    0.0000 146

#__ type_ start__ end____ width___ exp.time_
 33 omega  -94.00   19.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9912    0.0000  120.0000 113

#__ type_ start__ end____ width___ exp.time_
 34 omega  -51.00   49.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9912   77.0000   30.0000 100

;
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω and π scans'
_diffrn_orient_matrix_UB_11      -0.0009828000
_diffrn_orient_matrix_UB_12      0.0103474000
_diffrn_orient_matrix_UB_13      -0.0473321000
_diffrn_orient_matrix_UB_21      0.0631952000
_diffrn_orient_matrix_UB_22      0.0251055000
_diffrn_orient_matrix_UB_23      -0.0014692000
_diffrn_orient_matrix_UB_31      0.0594999000
_diffrn_orient_matrix_UB_32      -0.0422748000
_diffrn_orient_matrix_UB_33      -0.0032697000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8736
_reflns_number_total             9872
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-14); encifer 1.4 (CCDC, 2011)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_shelxl_version_number           2014-3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         9872
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.210
_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)+(0.0289P)²+3.7554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1346
_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. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim Cl3 \\sim Cl4: within 1A with sigma of 0.01 and sigma for
terminal atoms of 0.01
3. Others
 1*[Sof(Cl2)]+1*[Sof(Cl3)]+1*[Sof(Cl4)]=1 with esd of 0.01
4.a Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C25(H25)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
 C23(H23), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
  C35(H35)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
4.e Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Fe Fe 0.71344(4) 0.29624(2) 0.18050(2) 0.01149(9) Uani 1 1 d . . . . .
Cl1 Cl 0.43416(8) 0.37324(5) 0.15598(5) 0.02208(15) Uani 1 1 d . . . . .
O1 O 1.2017(3) 0.03436(14) 0.00765(13) 0.0210(4) Uani 1 1 d . . . . .
O2 O 1.2708(2) 0.17443(13) -0.00279(13) 0.0195(4) Uani 1 1 d . . . . .
O3 O 1.1277(3) 0.02520(14) 0.41763(13) 0.0221(4) Uani 1 1 d . . . . .
O4 O 1.0286(3) -0.07194(13) 0.34835(14) 0.0237(4) Uani 1 1 d . . . . .
O5 O 1.2890(2) 0.05474(13) 0.20715(13) 0.0172(4) Uani 1 1 d . . . . .
H5 H 1.3357 -0.0012 0.2268 0.026 Uiso 1 1 calc GR . . . .
N1 N 0.7582(3) 0.28684(15) 0.03097(15) 0.0149(4) Uani 1 1 d . . . . .
N2 N 0.6485(3) 0.21895(16) 0.31102(15) 0.0160(4) Uani 1 1 d . . . . .
N3 N 0.7769(3) 0.14272(15) 0.16805(14) 0.0122(4) Uani 1 1 d . . . . .
N4 N 0.7914(3) 0.43019(15) 0.14779(15) 0.0146(4) Uani 1 1 d . . . . .
N5 N 0.8166(4) 0.37734(19) 0.35447(17) 0.0283(6) Uani 1 1 d . . . . .
N7 N 0.9844(3) 0.25748(14) 0.21564(14) 0.0104(4) Uani 1 1 d . . . . .
C1 C 1.0722(3) 0.13543(17) 0.11338(16) 0.0118(5) Uani 1 1 d . . . . .
C2 C 0.8993(3) 0.12858(17) 0.09206(17) 0.0129(5) Uani 1 1 d . . . . .
H2 H 0.9062 0.0640 0.0775 0.016 Uiso 1 1 calc R . . . .
C4 C 0.8301(3) 0.08534(17) 0.25547(16) 0.0129(5) Uani 1 1 d . . . . .
H4 H 0.8214 0.0185 0.2560 0.015 Uiso 1 1 calc R . . . .
C5 C 1.0094(3) 0.08541(17) 0.27420(16) 0.0124(5) Uani 1 1 d . . . . .
C6 C 1.0310(3) 0.18043(17) 0.29294(16) 0.0121(5) Uani 1 1 d . . . . .
H6A H 0.9622 0.1965 0.3469 0.014 Uiso 1 1 calc R . . . .
H6B H 1.1466 0.1752 0.3050 0.014 Uiso 1 1 calc R . . . .
C8 C 1.0870(3) 0.23206(17) 0.13453(16) 0.0110(4) Uani 1 1 d . . . . .
H8A H 1.2029 0.2299 0.1437 0.013 Uiso 1 1 calc R . . . .
H8B H 1.0533 0.2819 0.0826 0.013 Uiso 1 1 calc R . . . .
C9 C 1.1250(3) 0.05781(17) 0.19332(17) 0.0130(5) Uani 1 1 d . . . . .
H9 H 1.1136 -0.0048 0.1808 0.016 Uiso 1 1 calc R . . . .
C10 C 1.1876(3) 0.10863(18) 0.03406(17) 0.0129(5) Uani 1 1 d . . . . .
C11 C 1.3834(4) 0.1510(2) -0.0782(2) 0.0293(7) Uani 1 1 d . . . . .
H11A H 1.3223 0.1417 -0.1263 0.044 Uiso 1 1 calc GR . . . .
H11B H 1.4639 0.0927 -0.0591 0.044 Uiso 1 1 calc GR . . . .
H11C H 1.4400 0.2028 -0.0999 0.044 Uiso 1 1 calc GR . . . .
C12 C 1.0622(3) 0.01094(18) 0.35647(17) 0.0159(5) Uani 1 1 d . . . . .
C13 C 1.0778(5) -0.1501(2) 0.4210(2) 0.0310(7) Uani 1 1 d . . . . .
H13A H 1.0326 -0.2040 0.4138 0.046 Uiso 1 1 calc GR . . . .
H13B H 1.0363 -0.1299 0.4784 0.046 Uiso 1 1 calc GR . . . .
H13C H 1.1975 -0.1689 0.4195 0.046 Uiso 1 1 calc GR . . . .
C14 C 0.8354(3) 0.20162(18) 0.01189(17) 0.0138(5) Uani 1 1 d . . . . .
C15 C 0.8517(4) 0.1796(2) -0.07334(18) 0.0198(6) Uani 1 1 d . . . . .
H15 H 0.9074 0.1183 -0.0841 0.024 Uiso 1 1 calc R . . . .
C16 C 0.7856(4) 0.2484(2) -0.14355(19) 0.0248(6) Uani 1 1 d . . . . .
H16 H 0.7948 0.2350 -0.2029 0.030 Uiso 1 1 calc R . . . .
C17 C 0.7065(4) 0.3363(2) -0.1247(2) 0.0238(6) Uani 1 1 d . . . . .
H17 H 0.6596 0.3848 -0.1708 0.029 Uiso 1 1 calc R . . . .
C18 C 0.6965(3) 0.3527(2) -0.03733(19) 0.0205(6) Uani 1 1 d . . . . .
H18 H 0.6432 0.4139 -0.0251 0.025 Uiso 1 1 calc R . . . .
C19 C 0.7114(3) 0.12527(19) 0.32780(18) 0.0159(5) Uani 1 1 d . . . . .
C20 C 0.6753(4) 0.0695(2) 0.40775(19) 0.0217(6) Uani 1 1 d . . . . .
H20 H 0.7204 0.0033 0.4179 0.026 Uiso 1 1 calc R . . . .
C21 C 0.5723(4) 0.1120(2) 0.4726(2) 0.0266(6) Uani 1 1 d . . . . .
H21 H 0.5480 0.0756 0.5284 0.032 Uiso 1 1 calc R . . . .
C22 C 0.5057(4) 0.2076(2) 0.4548(2) 0.0260(6) Uani 1 1 d . . . . .
H22 H 0.4332 0.2380 0.4978 0.031 Uiso 1 1 calc R . . . .
C23 C 0.5461(4) 0.2588(2) 0.3732(2) 0.0220(6) Uani 1 1 d . . . . .
H23 H 0.4994 0.3247 0.3610 0.026 Uiso 1 1 calc R . . . .
C24 C 0.6243(3) 0.11633(19) 0.14813(18) 0.0173(5) Uani 1 1 d . . . . .
H24A H 0.5424 0.1255 0.1980 0.026 Uiso 1 1 calc GR . . . .
H24B H 0.6491 0.0497 0.1402 0.026 Uiso 1 1 calc GR . . . .
H24C H 0.5814 0.1564 0.0932 0.026 Uiso 1 1 calc GR . . . .
C25 C 1.0254(3) 0.34611(17) 0.23359(17) 0.0127(5) Uani 1 1 d . . . . .
H25 H 1.1464 0.3402 0.2234 0.015 Uiso 1 1 calc R . . . .
C26 C 0.9417(3) 0.43084(17) 0.16996(17) 0.0128(5) Uani 1 1 d . . . . .
C27 C 1.0129(3) 0.50845(18) 0.14176(18) 0.0156(5) Uani 1 1 d . . . . .
H27 H 1.1200 0.5068 0.1578 0.019 Uiso 1 1 calc R . . . .
C28 C 0.9257(4) 0.58854(19) 0.08985(19) 0.0195(5) Uani 1 1 d . . . . .
H28 H 0.9719 0.6425 0.0704 0.023 Uiso 1 1 calc R . . . .
C29 C 0.7706(3) 0.58848(19) 0.06694(19) 0.0189(5) Uani 1 1 d . . . . .
H29 H 0.7087 0.6420 0.0309 0.023 Uiso 1 1 calc R . . . .
C30 C 0.7081(3) 0.50878(18) 0.09764(18) 0.0174(5) Uani 1 1 d . . . . .
H30 H 0.6007 0.5092 0.0827 0.021 Uiso 1 1 calc R . . . .
C31 C 0.9761(4) 0.36467(18) 0.32851(18) 0.0179(5) Uani 1 1 d . . . . .
C32 C 1.0940(5) 0.3691(2) 0.3842(2) 0.0359(8) Uani 1 1 d . . . . .
H32 H 1.2057 0.3609 0.3632 0.043 Uiso 1 1 calc R . . . .
C33 C 1.0485(7) 0.3854(3) 0.4698(3) 0.0507(12) Uani 1 1 d . . . . .
H33 H 1.1280 0.3887 0.5088 0.061 Uiso 1 1 calc R . . . .
C34 C 0.8891(7) 0.3965(3) 0.4981(2) 0.0526(13) Uani 1 1 d . . . . .
H34 H 0.8545 0.4073 0.5574 0.063 Uiso 1 1 calc R . . . .
C35 C 0.7763(6) 0.3920(3) 0.4388(2) 0.0425(10) Uani 1 1 d . . . . .
H35 H 0.6644 0.3998 0.4594 0.051 Uiso 1 1 calc R . . . .
Cl2 Cl 0.4491(8) 0.8536(3) 0.2870(2) 0.0302(10) Uani 0.76(3) 1 d . . P . .
Cl3 Cl 0.495(5) 0.873(2) 0.2965(10) 0.034(4) Uani 0.16(2) 1 d . . P . .
Cl4 Cl 0.546(6) 0.897(3) 0.302(2) 0.037(7) Uani 0.050(11) 1 d . . P . .


_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
Fe Cl1 2.3954(7) . ?
Fe N1 2.294(2) . ?
Fe N2 2.189(2) . ?
Fe N3 2.235(2) . ?
Fe N4 2.174(2) . ?
Fe N7 2.309(2) . ?
O1 C10 1.207(3) . ?
O2 C10 1.333(3) . ?
O2 C11 1.454(3) . ?
O3 C12 1.198(3) . ?
O4 C12 1.340(3) . ?
O4 C13 1.458(3) . ?
O5 H5 0.8400 . ?
O5 C9 1.404(3) . ?
N1 C14 1.341(3) . ?
N1 C18 1.342(3) . ?
N2 C19 1.345(3) . ?
N2 C23 1.338(4) . ?
N3 C2 1.482(3) . ?
N3 C4 1.490(3) . ?
N3 C24 1.494(3) . ?
N4 C26 1.341(3) . ?
N4 C30 1.351(3) . ?
N5 C31 1.341(4) . ?
N5 C35 1.338(4) . ?
N7 C6 1.492(3) . ?
N7 C8 1.490(3) . ?
N7 C25 1.497(3) . ?
C1 C2 1.549(3) . ?
C1 C8 1.545(3) . ?
C1 C9 1.534(3) . ?
C1 C10 1.524(3) . ?
C2 H2 1.0000 . ?
C2 C14 1.524(3) . ?
C4 H4 1.0000 . ?
C4 C5 1.561(4) . ?
C4 C19 1.518(4) . ?
C5 C6 1.528(3) . ?
C5 C9 1.547(3) . ?
C5 C12 1.535(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.379(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.511(3) . ?
C25 C31 1.519(4) . ?
C26 C27 1.389(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.369(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.350(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(6) . ?
C35 H35 0.9500 . ?
Cl2 Cl3 0.58(5) . ?
Cl2 Cl4 1.20(7) . ?
Cl3 Cl4 0.62(5) . ?

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
N1 Fe Cl1 89.68(6) . . ?
N1 Fe N7 97.21(8) . . ?
N2 Fe Cl1 92.49(6) . . ?
N2 Fe N1 143.54(8) . . ?
N2 Fe N3 73.59(8) . . ?
N2 Fe N7 89.51(8) . . ?
N3 Fe Cl1 114.88(6) . . ?
N3 Fe N1 72.56(8) . . ?
N3 Fe N7 79.44(7) . . ?
N4 Fe Cl1 91.71(6) . . ?
N4 Fe N1 86.56(8) . . ?
N4 Fe N2 129.70(9) . . ?
N4 Fe N3 145.36(8) . . ?
N4 Fe N7 76.07(8) . . ?
N7 Fe Cl1 165.51(5) . . ?
C10 O2 C11 115.4(2) . . ?
C12 O4 C13 115.9(2) . . ?
C9 O5 H5 109.5 . . ?
C14 N1 Fe 115.34(17) . . ?
C14 N1 C18 117.2(2) . . ?
C18 N1 Fe 126.75(19) . . ?
C19 N2 Fe 117.53(18) . . ?
C23 N2 Fe 123.94(19) . . ?
C23 N2 C19 118.5(2) . . ?
C2 N3 Fe 109.03(14) . . ?
C2 N3 C4 114.46(19) . . ?
C2 N3 C24 108.8(2) . . ?
C4 N3 Fe 109.39(15) . . ?
C4 N3 C24 107.44(19) . . ?
C24 N3 Fe 107.51(15) . . ?
C26 N4 Fe 117.08(16) . . ?
C26 N4 C30 117.9(2) . . ?
C30 N4 Fe 124.51(18) . . ?
C35 N5 C31 116.5(3) . . ?
C6 N7 Fe 117.25(15) . . ?
C6 N7 C25 108.83(19) . . ?
C8 N7 Fe 108.19(14) . . ?
C8 N7 C6 108.97(18) . . ?
C8 N7 C25 106.28(18) . . ?
C25 N7 Fe 106.77(14) . . ?
C8 C1 C2 115.8(2) . . ?
C9 C1 C2 107.10(19) . . ?
C9 C1 C8 109.4(2) . . ?
C10 C1 C2 106.9(2) . . ?
C10 C1 C8 110.9(2) . . ?
C10 C1 C9 106.3(2) . . ?
N3 C2 C1 112.8(2) . . ?
N3 C2 H2 108.3 . . ?
N3 C2 C14 107.3(2) . . ?
C1 C2 H2 108.3 . . ?
C14 C2 C1 111.7(2) . . ?
C14 C2 H2 108.3 . . ?
N3 C4 H4 108.6 . . ?
N3 C4 C5 113.44(19) . . ?
N3 C4 C19 107.2(2) . . ?
C5 C4 H4 108.6 . . ?
C19 C4 H4 108.6 . . ?
C19 C4 C5 110.3(2) . . ?
C6 C5 C4 113.6(2) . . ?
C6 C5 C9 109.1(2) . . ?
C6 C5 C12 107.4(2) . . ?
C9 C5 C4 109.4(2) . . ?
C12 C5 C4 109.2(2) . . ?
C12 C5 C9 108.0(2) . . ?
N7 C6 C5 111.3(2) . . ?
N7 C6 H6A 109.4 . . ?
N7 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N7 C8 C1 112.37(19) . . ?
N7 C8 H8A 109.1 . . ?
N7 C8 H8B 109.1 . . ?
C1 C8 H8A 109.1 . . ?
C1 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
O5 C9 C1 108.3(2) . . ?
O5 C9 C5 112.0(2) . . ?
O5 C9 H9 110.0 . . ?
C1 C9 C5 106.43(19) . . ?
C1 C9 H9 110.0 . . ?
C5 C9 H9 110.0 . . ?
O1 C10 O2 123.5(2) . . ?
O1 C10 C1 122.6(2) . . ?
O2 C10 C1 113.8(2) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 O4 125.5(2) . . ?
O3 C12 C5 124.2(2) . . ?
O4 C12 C5 110.2(2) . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C2 115.2(2) . . ?
N1 C14 C15 123.0(2) . . ?
C15 C14 C2 121.8(2) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.2(3) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.9(3) . . ?
C18 C17 H17 120.5 . . ?
N1 C18 C17 123.4(3) . . ?
N1 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
N2 C19 C4 115.7(2) . . ?
N2 C19 C20 122.1(3) . . ?
C20 C19 C4 122.2(2) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 118.9(3) . . ?
C23 C22 H22 120.5 . . ?
N2 C23 C22 122.6(3) . . ?
N2 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 H25 108.4 . . ?
N7 C25 C26 110.4(2) . . ?
N7 C25 C31 113.2(2) . . ?
C26 C25 H25 108.4 . . ?
C26 C25 C31 108.1(2) . . ?
C31 C25 H25 108.4 . . ?
N4 C26 C25 116.8(2) . . ?
N4 C26 C27 122.0(2) . . ?
C27 C26 C25 121.0(2) . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.3(2) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.0(2) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 120.8 . . ?
C30 C29 C28 118.3(2) . . ?
C30 C29 H29 120.8 . . ?
N4 C30 C29 123.4(3) . . ?
N4 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
N5 C31 C25 117.5(2) . . ?
N5 C31 C32 122.5(3) . . ?
C32 C31 C25 120.0(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.0(4) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.7(4) . . ?
C35 C34 H34 120.6 . . ?
N5 C35 C34 123.7(4) . . ?
N5 C35 H35 118.2 . . ?
C34 C35 H35 118.2 . . ?
Cl3 Cl2 Cl4 4(2) . . ?
Cl2 Cl3 Cl4 173(4) . . ?
Cl3 Cl4 Cl2 3.4(18) . . ?

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
Fe N1 C14 C2 -7.3(3) . . . . ?
Fe N1 C14 C15 170.5(2) . . . . ?
Fe N1 C18 C17 -168.9(2) . . . . ?
Fe N2 C19 C4 3.8(3) . . . . ?
Fe N2 C19 C20 -178.7(2) . . . . ?
Fe N2 C23 C22 179.1(2) . . . . ?
Fe N3 C2 C1 74.0(2) . . . . ?
Fe N3 C2 C14 -49.5(2) . . . . ?
Fe N3 C4 C5 -78.2(2) . . . . ?
Fe N3 C4 C19 43.9(2) . . . . ?
Fe N4 C26 C25 -13.8(3) . . . . ?
Fe N4 C26 C27 171.1(2) . . . . ?
Fe N4 C30 C29 -170.3(2) . . . . ?
Fe N7 C6 C5 64.9(2) . . . . ?
Fe N7 C8 C1 -71.9(2) . . . . ?
Fe N7 C25 C26 -37.8(2) . . . . ?
Fe N7 C25 C31 83.4(2) . . . . ?
N1 C14 C15 C16 0.0(4) . . . . ?
N2 C19 C20 C21 -0.6(4) . . . . ?
N3 C2 C14 N1 37.6(3) . . . . ?
N3 C2 C14 C15 -140.3(2) . . . . ?
N3 C4 C5 C6 70.3(3) . . . . ?
N3 C4 C5 C9 -51.9(3) . . . . ?
N3 C4 C5 C12 -169.8(2) . . . . ?
N3 C4 C19 N2 -32.0(3) . . . . ?
N3 C4 C19 C20 150.5(2) . . . . ?
N4 C26 C27 C28 0.8(4) . . . . ?
N5 C31 C32 C33 1.1(5) . . . . ?
N7 C25 C26 N4 36.2(3) . . . . ?
N7 C25 C26 C27 -148.6(2) . . . . ?
N7 C25 C31 N5 -61.5(3) . . . . ?
N7 C25 C31 C32 119.2(3) . . . . ?
C1 C2 C14 N1 -86.6(3) . . . . ?
C1 C2 C14 C15 95.5(3) . . . . ?
C2 N3 C4 C5 44.5(3) . . . . ?
C2 N3 C4 C19 166.5(2) . . . . ?
C2 C1 C8 N7 62.0(3) . . . . ?
C2 C1 C9 O5 172.9(2) . . . . ?
C2 C1 C9 C5 -66.6(2) . . . . ?
C2 C1 C10 O1 -55.9(3) . . . . ?
C2 C1 C10 O2 124.2(2) . . . . ?
C2 C14 C15 C16 177.7(3) . . . . ?
C4 N3 C2 C1 -48.9(3) . . . . ?
C4 N3 C2 C14 -172.4(2) . . . . ?
C4 C5 C6 N7 -59.8(3) . . . . ?
C4 C5 C9 O5 -178.76(19) . . . . ?
C4 C5 C9 C1 63.1(2) . . . . ?
C4 C5 C12 O3 -132.4(3) . . . . ?
C4 C5 C12 O4 49.4(3) . . . . ?
C4 C19 C20 C21 176.7(3) . . . . ?
C5 C4 C19 N2 92.0(3) . . . . ?
C5 C4 C19 C20 -85.5(3) . . . . ?
C6 N7 C8 C1 56.6(3) . . . . ?
C6 N7 C25 C26 -165.3(2) . . . . ?
C6 N7 C25 C31 -44.0(3) . . . . ?
C6 C5 C9 O5 56.4(3) . . . . ?
C6 C5 C9 C1 -61.7(2) . . . . ?
C6 C5 C12 O3 -8.7(4) . . . . ?
C6 C5 C12 O4 173.0(2) . . . . ?
C8 N7 C6 C5 -58.3(3) . . . . ?
C8 N7 C25 C26 77.5(2) . . . . ?
C8 N7 C25 C31 -161.3(2) . . . . ?
C8 C1 C2 N3 -62.2(3) . . . . ?
C8 C1 C2 C14 58.9(3) . . . . ?
C8 C1 C9 O5 -60.9(3) . . . . ?
C8 C1 C9 C5 59.6(2) . . . . ?
C8 C1 C10 O1 177.1(2) . . . . ?
C8 C1 C10 O2 -2.8(3) . . . . ?
C9 C1 C2 N3 60.1(3) . . . . ?
C9 C1 C2 C14 -178.8(2) . . . . ?
C9 C1 C8 N7 -59.1(3) . . . . ?
C9 C1 C10 O1 58.2(3) . . . . ?
C9 C1 C10 O2 -121.6(2) . . . . ?
C9 C5 C6 N7 62.5(3) . . . . ?
C9 C5 C12 O3 108.8(3) . . . . ?
C9 C5 C12 O4 -69.5(3) . . . . ?
C10 C1 C2 N3 173.75(19) . . . . ?
C10 C1 C2 C14 -65.2(3) . . . . ?
C10 C1 C8 N7 -176.05(19) . . . . ?
C10 C1 C9 O5 58.8(2) . . . . ?
C10 C1 C9 C5 179.4(2) . . . . ?
C11 O2 C10 O1 -0.4(4) . . . . ?
C11 O2 C10 C1 179.4(2) . . . . ?
C12 C5 C6 N7 179.3(2) . . . . ?
C12 C5 C9 O5 -60.0(3) . . . . ?
C12 C5 C9 C1 -178.1(2) . . . . ?
C13 O4 C12 O3 -0.2(4) . . . . ?
C13 O4 C12 C5 178.0(2) . . . . ?
C14 N1 C18 C17 1.1(4) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 N1 -0.9(5) . . . . ?
C18 N1 C14 C2 -178.5(2) . . . . ?
C18 N1 C14 C15 -0.7(4) . . . . ?
C19 N2 C23 C22 1.5(4) . . . . ?
C19 C4 C5 C6 -50.0(3) . . . . ?
C19 C4 C5 C9 -172.1(2) . . . . ?
C19 C4 C5 C12 69.9(3) . . . . ?
C19 C20 C21 C22 1.7(5) . . . . ?
C20 C21 C22 C23 -1.2(5) . . . . ?
C21 C22 C23 N2 -0.4(5) . . . . ?
C23 N2 C19 C4 -178.4(2) . . . . ?
C23 N2 C19 C20 -0.9(4) . . . . ?
C24 N3 C2 C1 -169.0(2) . . . . ?
C24 N3 C2 C14 67.5(2) . . . . ?
C24 N3 C4 C5 165.4(2) . . . . ?
C24 N3 C4 C19 -72.6(2) . . . . ?
C25 N7 C6 C5 -173.8(2) . . . . ?
C25 N7 C8 C1 173.75(19) . . . . ?
C25 C26 C27 C28 -174.1(2) . . . . ?
C25 C31 C32 C33 -179.7(3) . . . . ?
C26 N4 C30 C29 1.2(4) . . . . ?
C26 C25 C31 N5 61.0(3) . . . . ?
C26 C25 C31 C32 -118.2(3) . . . . ?
C26 C27 C28 C29 -0.6(4) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
C28 C29 C30 N4 -1.1(4) . . . . ?
C30 N4 C26 C25 174.1(2) . . . . ?
C30 N4 C26 C27 -1.1(4) . . . . ?
C31 N5 C35 C34 1.4(5) . . . . ?
C31 C25 C26 N4 -88.0(3) . . . . ?
C31 C25 C26 C27 87.1(3) . . . . ?
C31 C32 C33 C34 0.2(5) . . . . ?
C32 C33 C34 C35 -0.6(6) . . . . ?
C33 C34 C35 N5 -0.2(6) . . . . ?
C35 N5 C31 C25 178.9(3) . . . . ?
C35 N5 C31 C32 -1.9(4) . . . . ?

_smtbx_masks_special_details     
;
The smtbx solvent masking procedure was used to remove the
electronic contribution of solvent molecules from the F(obs).
(P. v. d. Sluis, A. L. Spek, Acta Cryst. 1990, A46, 194; http://cctbx.sourceforge.net)
;
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 -0.175 0.500 0.500 295.1 17.5 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 2 -21 0.0355 0.0072 2.0035 -21.0329 1.0163 0.0817 -0.0155
3 21 4 0.0785 3.0018 20.9699 4.0267 0.0234 0.7102 -0.7211
-7 8 -12 0.0541 -7.0011 7.9809 -12.0263 0.6587 -0.2244 -0.7146
-8 -17 -9 0.0948 -8.0039 -16.9820 -9.0408 0.2601 -0.9189 0.2712
-8 7 -11 0.0550 -8.0023 6.9808 -11.0271 0.6020 -0.3143 -0.7352
0 -2 21 0.0255 -0.0072 -2.0035 21.0329 -1.0163 -0.0817 0.0155
4 -12 13 0.0557 3.9983 -11.9793 13.0198 -0.7441 -0.0672 0.7018
-1 4 -20 0.0361 -0.9938 3.9986 -20.0316 0.9905 0.0670 -0.1627
10 -6 1 0.0622 10.0073 -5.9762 1.0151 -0.1197 0.4809 0.8448

_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            8.40726(19)
_cell_oxdiff_length_b            14.6959(3)
_cell_oxdiff_length_c            15.2169(4)
_cell_oxdiff_angle_alpha         79.632(2)
_cell_oxdiff_angle_beta          84.430(2)
_cell_oxdiff_angle_gamma         76.8063(18)
_cell_oxdiff_volume              1797.48(7)
_cell_oxdiff_measurement_reflns_used 23818
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Agilent EOS'
_diffrn_measurement_specimen_support 'polyimid foil'
_database_code_depnum_ccdc_archive 'CCDC 1030278'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_hru13_sq
_audit_creation_date             2014-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H36 Cl Mn N6 O6, 0.5(Cl4 Mn), 0.5(C H4 O)'
_chemical_formula_sum            'C34.50 H38 Cl3 Mn1.50 N6 O6.50'
_chemical_formula_weight         829.47
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      200(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/a 1'
_space_group_name_Hall           '-P 2yab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   20.546(2)
_cell_length_b                   15.8473(17)
_cell_length_c                   23.647(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.361(12)
_cell_angle_gamma                90
_cell_volume                     7458.8(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.665
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3420
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.37
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            88584
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.528
_diffrn_reflns_theta_min         2.601
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'STOE IPDS'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       'image plate'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11153
_reflns_number_total             22313
_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       'CELL (STOE) & Cie. GmbH'
_computing_data_collection       'EXPOSE (STOE & Cie. GmbH)'
_computing_data_reduction        'INTEGRATE (STOE) & Cie. GmbH'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_shelxl_version_number           2014/6
_computing_structure_solution    ?
_refine_diff_density_max         1.511
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.795
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         22313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      0.795
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1190
_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.a Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C25(H25), C52(H52), C54(H54), C75(H75)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C56(H56A,H56B), C58(H58A,H58B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
 C23(H23), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
  C35(H35), C65(H65), C66(H66), C67(H67), C68(H68), C70(H70), C71(H71),
 C72(H72), C73(H73), C77(H77), C78(H78), C79(H79), C80(H80), C82(H82), C83(H83),
  C84(H84), C85(H85)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C36(H36A,H36B,
 H36C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C74(H74A,H74B,H74C), C86(H86A,
 H86B,H86C), C91(H91A,H91B,H91C)
2.e Idealised tetrahedral OH refined as rotating group:
 O5(H5), O55(H55), O91(H91)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.73844(2) 0.22078(3) 0.86151(2) 0.02483(9) Uani 1 1 d . . . . .
Cl1 Cl 0.62562(3) 0.20625(5) 0.80356(4) 0.0454(2) Uani 1 1 d . . . . .
O1 O 0.92518(10) 0.46367(12) 0.95295(9) 0.0332(4) Uani 1 1 d . . . . .
O2 O 0.96173(9) 0.45450(11) 0.87211(9) 0.0279(4) Uani 1 1 d . . . . .
O3 O 1.01674(9) 0.11735(11) 0.86099(9) 0.0291(4) Uani 1 1 d . . . . .
O4 O 0.96842(9) 0.04811(11) 0.92249(8) 0.0297(4) Uani 1 1 d . . . . .
O5 O 0.98987(8) 0.28944(11) 0.85397(8) 0.0240(4) Uani 1 1 d . . . . .
H5 H 1.0196 0.2535 0.8528 0.036 Uiso 1 1 calc GR . . . .
O6 O 1.00414(8) 0.25766(10) 0.95293(8) 0.0232(4) Uani 1 1 d . . . . .
N1 N 0.73958(10) 0.36173(14) 0.83745(10) 0.0274(5) Uani 1 1 d . . . . .
N2 N 0.77521(10) 0.09873(14) 0.81881(10) 0.0272(5) Uani 1 1 d . . . . .
N3 N 0.82774(10) 0.25257(12) 0.81368(9) 0.0203(4) Uani 1 1 d . . . . .
N4 N 0.72673(10) 0.12143(13) 0.93185(10) 0.0250(5) Uani 1 1 d . . . . .
N5 N 0.71133(10) 0.29973(14) 0.95163(10) 0.0279(5) Uani 1 1 d . . . . .
N7 N 0.83453(9) 0.23039(12) 0.93785(9) 0.0184(4) Uani 1 1 d . . . . .
C1 C 0.90302(11) 0.33494(14) 0.89725(11) 0.0194(5) Uani 1 1 d . . . . .
C2 C 0.85574(11) 0.33640(14) 0.83435(11) 0.0198(5) Uani 1 1 d . . . . .
H2 H 0.8825 0.3568 0.8071 0.024 Uiso 1 1 calc R . . . .
C4 C 0.87617(11) 0.18201(15) 0.82415(11) 0.0190(5) Uani 1 1 d . . . . .
H4 H 0.9056 0.1880 0.7964 0.023 Uiso 1 1 calc R . . . .
C5 C 0.92192(11) 0.18151(14) 0.88724(11) 0.0191(5) Uani 1 1 d . . . . .
C6 C 0.88472(11) 0.16466(15) 0.93514(11) 0.0197(5) Uani 1 1 d . . . . .
H6A H 0.8618 0.1093 0.9278 0.024 Uiso 1 1 calc R . . . .
H6B H 0.9179 0.1615 0.9734 0.024 Uiso 1 1 calc R . . . .
C8 C 0.86775(11) 0.31394(14) 0.94516(11) 0.0191(5) Uani 1 1 d . . . . .
H8A H 0.9011 0.3155 0.9834 0.023 Uiso 1 1 calc R . . . .
H8B H 0.8336 0.3579 0.9457 0.023 Uiso 1 1 calc R . . . .
C9 C 0.95849(11) 0.26789(15) 0.89782(11) 0.0197(5) Uani 1 1 d . . . . .
C10 C 0.93148(11) 0.42436(15) 0.91125(11) 0.0218(5) Uani 1 1 d . . . . .
C11 C 0.99013(15) 0.53828(17) 0.88389(15) 0.0370(7) Uani 1 1 d . . . . .
H11A H 1.0169 0.5515 0.8560 0.055 Uiso 1 1 calc GR . . . .
H11B H 1.0189 0.5403 0.9237 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.9538 0.5796 0.8799 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.97486(12) 0.11295(15) 0.88890(11) 0.0212(5) Uani 1 1 d . . . . .
C13 C 1.01094(16) -0.02462(18) 0.92115(14) 0.0382(7) Uani 1 1 d . . . . .
H13A H 1.0022 -0.0464 0.8812 0.057 Uiso 1 1 calc GR . . . .
H13B H 1.0012 -0.0686 0.9470 0.057 Uiso 1 1 calc GR . . . .
H13C H 1.0582 -0.0079 0.9344 0.057 Uiso 1 1 calc GR . . . .
C14 C 0.79631(12) 0.39617(16) 0.82939(12) 0.0247(5) Uani 1 1 d . . . . .
C15 C 0.79981(14) 0.48000(17) 0.81559(14) 0.0352(7) Uani 1 1 d . . . . .
H15 H 0.8404 0.5032 0.8102 0.042 Uiso 1 1 calc R . . . .
C16 C 0.74294(16) 0.5305(2) 0.80965(15) 0.0436(8) Uani 1 1 d . . . . .
H16 H 0.7446 0.5890 0.8013 0.052 Uiso 1 1 calc R . . . .
C17 C 0.68475(15) 0.4946(2) 0.81605(14) 0.0414(8) Uani 1 1 d . . . . .
H17 H 0.6449 0.5272 0.8108 0.050 Uiso 1 1 calc R . . . .
C18 C 0.68490(14) 0.4109(2) 0.83017(13) 0.0364(7) Uani 1 1 d . . . . .
H18 H 0.6444 0.3864 0.8350 0.044 Uiso 1 1 calc R . . . .
C19 C 0.83723(12) 0.09990(15) 0.81021(11) 0.0228(5) Uani 1 1 d . . . . .
C20 C 0.86535(14) 0.03028(16) 0.79013(13) 0.0300(6) Uani 1 1 d . . . . .
H20 H 0.9093 0.0329 0.7841 0.036 Uiso 1 1 calc R . . . .
C21 C 0.82815(16) -0.04328(18) 0.77902(14) 0.0374(7) Uani 1 1 d . . . . .
H21 H 0.8470 -0.0927 0.7669 0.045 Uiso 1 1 calc R . . . .
C22 C 0.76378(16) -0.04422(19) 0.78572(14) 0.0391(7) Uani 1 1 d . . . . .
H22 H 0.7368 -0.0934 0.7769 0.047 Uiso 1 1 calc R . . . .
C23 C 0.73907(15) 0.02814(18) 0.80557(13) 0.0357(7) Uani 1 1 d . . . . .
H23 H 0.6944 0.0277 0.8100 0.043 Uiso 1 1 calc R . . . .
C24 C 0.79849(14) 0.25844(17) 0.74952(12) 0.0288(6) Uani 1 1 d . . . . .
H24A H 0.7799 0.2035 0.7346 0.043 Uiso 1 1 calc GR . . . .
H24B H 0.8336 0.2748 0.7302 0.043 Uiso 1 1 calc GR . . . .
H24C H 0.7627 0.3009 0.7415 0.043 Uiso 1 1 calc GR . . . .
C25 C 0.80934(11) 0.21417(15) 0.99047(11) 0.0217(5) Uani 1 1 d . . . . .
H25 H 0.8479 0.2109 1.0258 0.026 Uiso 1 1 calc R . . . .
C26 C 0.76904(12) 0.13372(15) 0.98435(12) 0.0237(5) Uani 1 1 d . . . . .
C27 C 0.76881(14) 0.08383(18) 1.03220(14) 0.0336(6) Uani 1 1 d . . . . .
H27 H 0.8003 0.0933 1.0685 0.040 Uiso 1 1 calc R . . . .
C28 C 0.72190(15) 0.01992(19) 1.02619(15) 0.0407(7) Uani 1 1 d . . . . .
H28 H 0.7203 -0.0150 1.0585 0.049 Uiso 1 1 calc R . . . .
C29 C 0.67760(14) 0.00746(17) 0.97294(15) 0.0354(7) Uani 1 1 d . . . . .
H29 H 0.6446 -0.0358 0.9679 0.043 Uiso 1 1 calc R . . . .
C30 C 0.68178(13) 0.05890(17) 0.92681(14) 0.0310(6) Uani 1 1 d . . . . .
H30 H 0.6515 0.0495 0.8899 0.037 Uiso 1 1 calc R . . . .
C31 C 0.76004(12) 0.28128(16) 0.99925(12) 0.0238(5) Uani 1 1 d . . . . .
C32 C 0.76207(15) 0.31311(19) 1.05402(13) 0.0346(6) Uani 1 1 d . . . . .
H32 H 0.7982 0.3002 1.0866 0.042 Uiso 1 1 calc R . . . .
C33 C 0.70950(19) 0.3647(2) 1.05996(17) 0.0501(9) Uani 1 1 d . . . . .
H33 H 0.7089 0.3874 1.0970 0.060 Uiso 1 1 calc R . . . .
C34 C 0.65895(17) 0.3825(2) 1.01241(18) 0.0510(9) Uani 1 1 d . . . . .
H34 H 0.6222 0.4166 1.0160 0.061 Uiso 1 1 calc R . . . .
C35 C 0.66175(14) 0.35018(19) 0.95886(16) 0.0394(7) Uani 1 1 d . . . . .
H35 H 0.6269 0.3644 0.9256 0.047 Uiso 1 1 calc R . . . .
C36 C 1.05399(14) 0.32157(19) 0.97263(15) 0.0388(7) Uani 1 1 d . . . . .
H36A H 1.0720 0.3400 0.9400 0.058 Uiso 1 1 calc GR . . . .
H36B H 1.0905 0.2986 1.0037 0.058 Uiso 1 1 calc GR . . . .
H36C H 1.0336 0.3698 0.9877 0.058 Uiso 1 1 calc GR . . . .
Mn51 Mn 0.34140(2) 0.07724(2) 0.52197(2) 0.02187(9) Uani 1 1 d . . . . .
Cl51 Cl 0.34200(4) -0.07455(4) 0.51923(4) 0.03997(17) Uani 1 1 d . . . . .
O51 O 0.47937(11) 0.35512(13) 0.42926(10) 0.0403(5) Uani 1 1 d . . . . .
O52 O 0.37203(11) 0.34019(14) 0.38240(9) 0.0420(5) Uani 1 1 d . . . . .
O53 O 0.39461(9) 0.35455(12) 0.66918(9) 0.0337(5) Uani 1 1 d . . . . .
O54 O 0.50041(9) 0.34452(11) 0.66169(8) 0.0284(4) Uani 1 1 d . . . . .
O55 O 0.50002(9) 0.35356(12) 0.54642(9) 0.0289(4) Uani 1 1 d . . . . .
H55 H 0.5104 0.3631 0.5148 0.043 Uiso 1 1 calc GR . . . .
O56 O 0.39224(10) 0.41034(11) 0.53340(10) 0.0358(5) Uani 1 1 d . . . . .
N51 N 0.38115(10) 0.08523(13) 0.43657(10) 0.0259(5) Uani 1 1 d . . . . .
N52 N 0.40236(10) 0.08100(13) 0.61977(10) 0.0246(4) Uani 1 1 d . . . . .
N53 N 0.44997(10) 0.15359(12) 0.53686(9) 0.0205(4) Uani 1 1 d . . . . .
N54 N 0.23556(10) 0.09138(13) 0.45015(10) 0.0283(5) Uani 1 1 d . . . . .
N55 N 0.24995(11) 0.10240(14) 0.57457(11) 0.0316(5) Uani 1 1 d . . . . .
N57 N 0.31363(9) 0.22098(12) 0.51728(9) 0.0199(4) Uani 1 1 d . . . . .
C51 C 0.40579(12) 0.28363(15) 0.47821(11) 0.0231(5) Uani 1 1 d . . . . .
C52 C 0.44969(12) 0.20191(15) 0.48427(12) 0.0239(5) Uani 1 1 d . . . . .
H52 H 0.4970 0.2193 0.4862 0.029 Uiso 1 1 calc R . . . .
C54 C 0.45992(12) 0.20245(14) 0.59155(11) 0.0201(5) Uani 1 1 d . . . . .
H54 H 0.5081 0.2203 0.6033 0.024 Uiso 1 1 calc R . . . .
C55 C 0.41597(11) 0.28336(14) 0.58524(11) 0.0198(5) Uani 1 1 d . . . . .
C56 C 0.34028(11) 0.26669(15) 0.57252(11) 0.0209(5) Uani 1 1 d . . . . .
H56A H 0.3308 0.2334 0.6050 0.025 Uiso 1 1 calc R . . . .
H56B H 0.3165 0.3213 0.5709 0.025 Uiso 1 1 calc R . . . .
C58 C 0.33020(12) 0.26728(15) 0.46818(11) 0.0227(5) Uani 1 1 d . . . . .
H58A H 0.3061 0.3219 0.4629 0.027 Uiso 1 1 calc R . . . .
H58B H 0.3143 0.2342 0.4318 0.027 Uiso 1 1 calc R . . . .
C59 C 0.43094(12) 0.33662(15) 0.53513(12) 0.0236(5) Uani 1 1 d . . . . .
C60 C 0.42281(14) 0.33086(16) 0.42713(13) 0.0298(6) Uani 1 1 d . . . . .
C61 C 0.3882(2) 0.3782(3) 0.33116(16) 0.0616(11) Uani 1 1 d . . . . .
H61A H 0.3466 0.3897 0.3014 0.092 Uiso 1 1 calc GR . . . .
H61B H 0.4163 0.3393 0.3153 0.092 Uiso 1 1 calc GR . . . .
H61C H 0.4126 0.4312 0.3424 0.092 Uiso 1 1 calc GR . . . .
C62 C 0.43468(12) 0.33197(14) 0.64331(11) 0.0212(5) Uani 1 1 d . . . . .
C63 C 0.52240(15) 0.3891(2) 0.71660(14) 0.0405(8) Uani 1 1 d . . . . .
H63A H 0.5037 0.4463 0.7124 0.061 Uiso 1 1 calc GR . . . .
H63B H 0.5716 0.3922 0.7276 0.061 Uiso 1 1 calc GR . . . .
H63C H 0.5068 0.3589 0.7470 0.061 Uiso 1 1 calc GR . . . .
C64 C 0.42654(12) 0.14397(16) 0.43202(12) 0.0252(5) Uani 1 1 d . . . . .
C65 C 0.45205(16) 0.15001(18) 0.38322(14) 0.0366(7) Uani 1 1 d . . . . .
H65 H 0.4843 0.1922 0.3814 0.044 Uiso 1 1 calc R . . . .
C66 C 0.43052(17) 0.0947(2) 0.33721(14) 0.0416(7) Uani 1 1 d . . . . .
H66 H 0.4472 0.0984 0.3032 0.050 Uiso 1 1 calc R . . . .
C67 C 0.38412(15) 0.0339(2) 0.34211(13) 0.0379(7) Uani 1 1 d . . . . .
H67 H 0.3682 -0.0054 0.3114 0.046 Uiso 1 1 calc R . . . .
C68 C 0.36135(14) 0.03095(18) 0.39182(13) 0.0327(6) Uani 1 1 d . . . . .
H68 H 0.3299 -0.0117 0.3949 0.039 Uiso 1 1 calc R . . . .
C69 C 0.44779(12) 0.14294(14) 0.63819(11) 0.0208(5) Uani 1 1 d . . . . .
C70 C 0.48448(13) 0.14927(16) 0.69605(12) 0.0278(6) Uani 1 1 d . . . . .
H70 H 0.5161 0.1936 0.7079 0.033 Uiso 1 1 calc R . . . .
C71 C 0.47435(14) 0.09037(17) 0.73603(13) 0.0315(6) Uani 1 1 d . . . . .
H71 H 0.4981 0.0942 0.7759 0.038 Uiso 1 1 calc R . . . .
C72 C 0.42932(15) 0.02611(17) 0.71715(13) 0.0342(6) Uani 1 1 d . . . . .
H72 H 0.4219 -0.0157 0.7437 0.041 Uiso 1 1 calc R . . . .
C73 C 0.39502(14) 0.02320(17) 0.65902(13) 0.0317(6) Uani 1 1 d . . . . .
H73 H 0.3647 -0.0221 0.6462 0.038 Uiso 1 1 calc R . . . .
C74 C 0.50567(13) 0.09199(16) 0.54556(13) 0.0291(6) Uani 1 1 d . . . . .
H74A H 0.5005 0.0498 0.5744 0.044 Uiso 1 1 calc GR . . . .
H74B H 0.5486 0.1214 0.5596 0.044 Uiso 1 1 calc GR . . . .
H74C H 0.5048 0.0639 0.5084 0.044 Uiso 1 1 calc GR . . . .
C75 C 0.23926(11) 0.21804(15) 0.50694(12) 0.0230(5) Uani 1 1 d . . . . .
H75 H 0.2210 0.2768 0.5022 0.028 Uiso 1 1 calc R . . . .
C76 C 0.20745(12) 0.16681(16) 0.45283(12) 0.0249(5) Uani 1 1 d . . . . .
C77 C 0.14970(14) 0.19339(19) 0.41366(14) 0.0353(7) Uani 1 1 d . . . . .
H77 H 0.1314 0.2477 0.4170 0.042 Uiso 1 1 calc R . . . .
C78 C 0.11904(15) 0.1389(2) 0.36927(15) 0.0437(8) Uani 1 1 d . . . . .
H78 H 0.0797 0.1555 0.3410 0.052 Uiso 1 1 calc R . . . .
C79 C 0.14634(15) 0.0608(2) 0.36683(14) 0.0434(8) Uani 1 1 d . . . . .
H79 H 0.1256 0.0219 0.3373 0.052 Uiso 1 1 calc R . . . .
C80 C 0.20437(14) 0.03894(19) 0.40768(14) 0.0362(7) Uani 1 1 d . . . . .
H80 H 0.2229 -0.0155 0.4056 0.043 Uiso 1 1 calc R . . . .
C81 C 0.21985(12) 0.17638(17) 0.55771(12) 0.0275(6) Uani 1 1 d . . . . .
C82 C 0.17219(14) 0.2107(2) 0.58308(15) 0.0413(8) Uani 1 1 d . . . . .
H82 H 0.1521 0.2635 0.5701 0.050 Uiso 1 1 calc R . . . .
C83 C 0.15414(16) 0.1677(3) 0.62743(17) 0.0556(10) Uani 1 1 d . . . . .
H83 H 0.1213 0.1901 0.6453 0.067 Uiso 1 1 calc R . . . .
C84 C 0.18418(17) 0.0923(3) 0.64516(16) 0.0554(10) Uani 1 1 d . . . . .
H84 H 0.1730 0.0615 0.6759 0.066 Uiso 1 1 calc R . . . .
C85 C 0.23130(16) 0.0616(2) 0.61749(15) 0.0454(8) Uani 1 1 d . . . . .
H85 H 0.2515 0.0085 0.6297 0.055 Uiso 1 1 calc R . . . .
C86 C 0.4090(2) 0.4841(2) 0.5091(2) 0.0694(13) Uani 1 1 d . . . . .
H86A H 0.4131 0.4728 0.4694 0.104 Uiso 1 1 calc GR . . . .
H86B H 0.4518 0.5055 0.5328 0.104 Uiso 1 1 calc GR . . . .
H86C H 0.3738 0.5264 0.5077 0.104 Uiso 1 1 calc GR . . . .
Mn11 Mn 0.54252(2) 0.72821(3) 0.80372(2) 0.03267(11) Uani 1 1 d . . . . .
Cl11 Cl 0.51292(4) 0.58947(4) 0.77246(3) 0.03770(17) Uani 1 1 d . . . . .
Cl12 Cl 0.46173(5) 0.81078(6) 0.73843(4) 0.0590(2) Uani 1 1 d . . . . .
Cl13 Cl 0.53462(4) 0.74914(5) 0.90084(3) 0.04340(19) Uani 1 1 d . . . . .
Cl14 Cl 0.65235(5) 0.76058(9) 0.79660(5) 0.0829(4) Uani 1 1 d . . . . .
O91 O 0.6385(2) 0.1612(3) 0.1878(2) 0.1246(15) Uani 1 1 d . . . . .
H91 H 0.6014 0.1719 0.1950 0.187 Uiso 1 1 calc GR . . . .
C91 C 0.6519(3) 0.2237(4) 0.1451(3) 0.0972(18) Uani 1 1 d . . . . .
H91A H 0.6477 0.1961 0.1073 0.146 Uiso 1 1 calc GR . . . .
H91B H 0.6974 0.2463 0.1592 0.146 Uiso 1 1 calc GR . . . .
H91C H 0.6193 0.2699 0.1407 0.146 Uiso 1 1 calc GR . . . .


_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
Mn1 Cl1 2.3933(8) . ?
Mn1 N1 2.307(2) . ?
Mn1 N2 2.389(2) . ?
Mn1 N3 2.435(2) . ?
Mn1 N4 2.346(2) . ?
Mn1 N5 2.647(2) . ?
Mn1 N7 2.326(2) . ?
O1 C10 1.200(3) . ?
O2 C10 1.325(3) . ?
O2 C11 1.449(3) . ?
O3 C12 1.209(3) . ?
O4 C12 1.325(3) . ?
O4 C13 1.451(3) . ?
O5 H5 0.8400 . ?
O5 C9 1.393(3) . ?
O6 C9 1.414(3) . ?
O6 C36 1.434(3) . ?
N1 C14 1.343(3) . ?
N1 C18 1.342(3) . ?
N2 C19 1.339(3) . ?
N2 C23 1.336(3) . ?
N3 C2 1.482(3) . ?
N3 C4 1.476(3) . ?
N3 C24 1.490(3) . ?
N4 C26 1.341(3) . ?
N4 C30 1.339(3) . ?
N5 C31 1.340(3) . ?
N5 C35 1.339(4) . ?
N7 C6 1.478(3) . ?
N7 C8 1.480(3) . ?
N7 C25 1.484(3) . ?
C1 C2 1.562(3) . ?
C1 C8 1.525(3) . ?
C1 C9 1.556(3) . ?
C1 C10 1.537(3) . ?
C2 H2 1.0000 . ?
C2 C14 1.527(3) . ?
C4 H4 1.0000 . ?
C4 C5 1.554(3) . ?
C4 C19 1.520(3) . ?
C5 C6 1.539(3) . ?
C5 C9 1.552(3) . ?
C5 C12 1.531(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.374(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.508(3) . ?
C25 C31 1.518(3) . ?
C26 C27 1.381(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.357(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(5) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Mn51 Cl51 2.4064(8) . ?
Mn51 N51 2.362(2) . ?
Mn51 N52 2.342(2) . ?
Mn51 N53 2.485(2) . ?
Mn51 N54 2.415(2) . ?
Mn51 N55 2.529(2) . ?
Mn51 N57 2.344(2) . ?
O51 C60 1.213(3) . ?
O52 C60 1.297(3) . ?
O52 C61 1.464(4) . ?
O53 C62 1.196(3) . ?
O54 C62 1.327(3) . ?
O54 C63 1.449(3) . ?
O55 H55 0.8400 . ?
O55 C59 1.403(3) . ?
O56 C59 1.408(3) . ?
O56 C86 1.384(4) . ?
N51 C64 1.341(3) . ?
N51 C68 1.346(3) . ?
N52 C69 1.350(3) . ?
N52 C73 1.339(3) . ?
N53 C52 1.459(3) . ?
N53 C54 1.477(3) . ?
N53 C74 1.479(3) . ?
N54 C76 1.336(3) . ?
N54 C80 1.338(3) . ?
N55 C81 1.339(4) . ?
N55 C85 1.337(4) . ?
N57 C56 1.475(3) . ?
N57 C58 1.483(3) . ?
N57 C75 1.487(3) . ?
C51 C52 1.564(3) . ?
C51 C58 1.534(3) . ?
C51 C59 1.562(4) . ?
C51 C60 1.533(4) . ?
C52 H52 1.0000 . ?
C52 C64 1.518(4) . ?
C54 H54 1.0000 . ?
C54 C55 1.554(3) . ?
C54 C69 1.518(4) . ?
C55 C56 1.532(3) . ?
C55 C59 1.547(4) . ?
C55 C62 1.538(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.384(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.382(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.381(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.370(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.392(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.380(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.374(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.381(4) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75 1.0000 . ?
C75 C76 1.519(4) . ?
C75 C81 1.508(4) . ?
C76 C77 1.378(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.385(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.365(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.380(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.381(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.377(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.362(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.384(5) . ?
C85 H85 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
Mn11 Cl11 2.3511(8) . ?
Mn11 Cl12 2.3621(10) . ?
Mn11 Cl13 2.3656(10) . ?
Mn11 Cl14 2.3606(11) . ?
O91 H91 0.8400 . ?
O91 C91 1.487(6) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?

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 Mn1 N3 119.23(5) . . ?
Cl1 Mn1 N5 97.99(5) . . ?
N1 Mn1 Cl1 91.12(6) . . ?
N1 Mn1 N2 131.00(8) . . ?
N1 Mn1 N3 68.29(7) . . ?
N1 Mn1 N4 146.51(8) . . ?
N1 Mn1 N5 75.98(8) . . ?
N1 Mn1 N7 93.98(7) . . ?
N2 Mn1 Cl1 92.47(6) . . ?
N2 Mn1 N3 67.52(7) . . ?
N2 Mn1 N5 150.99(8) . . ?
N3 Mn1 N5 127.55(7) . . ?
N4 Mn1 Cl1 94.95(6) . . ?
N4 Mn1 N2 81.67(8) . . ?
N4 Mn1 N3 133.62(7) . . ?
N4 Mn1 N5 70.56(7) . . ?
N7 Mn1 Cl1 164.92(6) . . ?
N7 Mn1 N2 94.85(7) . . ?
N7 Mn1 N3 75.80(7) . . ?
N7 Mn1 N4 73.15(7) . . ?
N7 Mn1 N5 69.62(7) . . ?
C10 O2 C11 115.6(2) . . ?
C12 O4 C13 116.9(2) . . ?
C9 O5 H5 109.5 . . ?
C9 O6 C36 118.4(2) . . ?
C14 N1 Mn1 119.40(16) . . ?
C18 N1 Mn1 122.3(2) . . ?
C18 N1 C14 118.3(2) . . ?
C19 N2 Mn1 117.74(16) . . ?
C23 N2 Mn1 124.13(19) . . ?
C23 N2 C19 118.1(2) . . ?
C2 N3 Mn1 107.94(15) . . ?
C2 N3 C24 107.79(19) . . ?
C4 N3 Mn1 108.63(14) . . ?
C4 N3 C2 115.69(17) . . ?
C4 N3 C24 107.64(19) . . ?
C24 N3 Mn1 109.01(15) . . ?
C26 N4 Mn1 113.70(16) . . ?
C30 N4 Mn1 128.55(19) . . ?
C30 N4 C26 117.6(2) . . ?
C31 N5 Mn1 108.12(16) . . ?
C35 N5 Mn1 134.7(2) . . ?
C35 N5 C31 117.1(3) . . ?
C6 N7 Mn1 112.77(14) . . ?
C6 N7 C8 109.21(17) . . ?
C6 N7 C25 107.85(18) . . ?
C8 N7 Mn1 115.29(14) . . ?
C8 N7 C25 107.68(18) . . ?
C25 N7 Mn1 103.54(13) . . ?
C8 C1 C2 114.37(19) . . ?
C8 C1 C9 109.06(19) . . ?
C8 C1 C10 105.5(2) . . ?
C9 C1 C2 107.43(19) . . ?
C10 C1 C2 107.75(19) . . ?
C10 C1 C9 112.89(18) . . ?
N3 C2 C1 113.57(18) . . ?
N3 C2 H2 107.9 . . ?
N3 C2 C14 107.05(18) . . ?
C1 C2 H2 107.9 . . ?
C14 C2 C1 112.3(2) . . ?
C14 C2 H2 107.9 . . ?
N3 C4 H4 108.1 . . ?
N3 C4 C5 112.77(19) . . ?
N3 C4 C19 108.39(18) . . ?
C5 C4 H4 108.1 . . ?
C19 C4 H4 108.1 . . ?
C19 C4 C5 111.37(19) . . ?
C6 C5 C4 114.52(18) . . ?
C6 C5 C9 110.1(2) . . ?
C9 C5 C4 107.68(19) . . ?
C12 C5 C4 106.56(19) . . ?
C12 C5 C6 109.72(19) . . ?
C12 C5 C9 108.02(18) . . ?
N7 C6 C5 112.88(19) . . ?
N7 C6 H6A 109.0 . . ?
N7 C6 H6B 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N7 C8 C1 113.50(19) . . ?
N7 C8 H8A 108.9 . . ?
N7 C8 H8B 108.9 . . ?
C1 C8 H8A 108.9 . . ?
C1 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
O5 C9 O6 113.01(18) . . ?
O5 C9 C1 107.42(19) . . ?
O5 C9 C5 113.0(2) . . ?
O6 C9 C1 113.8(2) . . ?
O6 C9 C5 103.39(18) . . ?
C5 C9 C1 106.07(18) . . ?
O1 C10 O2 123.5(2) . . ?
O1 C10 C1 122.9(2) . . ?
O2 C10 C1 113.6(2) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 O4 124.2(2) . . ?
O3 C12 C5 122.8(2) . . ?
O4 C12 C5 112.9(2) . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C2 116.3(2) . . ?
N1 C14 C15 121.7(2) . . ?
C15 C14 C2 122.0(2) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.1(3) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.8(3) . . ?
C18 C17 H17 120.6 . . ?
N1 C18 C17 123.0(3) . . ?
N1 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
N2 C19 C4 116.6(2) . . ?
N2 C19 C20 122.4(2) . . ?
C20 C19 C4 121.0(2) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.4(3) . . ?
C23 C22 H22 120.8 . . ?
N2 C23 C22 123.0(3) . . ?
N2 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 H25 109.9 . . ?
N7 C25 C26 111.3(2) . . ?
N7 C25 C31 112.1(2) . . ?
C26 C25 H25 109.9 . . ?
C26 C25 C31 103.67(19) . . ?
C31 C25 H25 109.9 . . ?
N4 C26 C25 115.2(2) . . ?
N4 C26 C27 122.8(2) . . ?
C27 C26 C25 121.3(2) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.7(3) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.1(3) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(3) . . ?
C30 C29 H29 120.6 . . ?
N4 C30 C29 122.9(3) . . ?
N4 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
N5 C31 C25 115.0(2) . . ?
N5 C31 C32 123.4(2) . . ?
C32 C31 C25 121.2(2) . . ?
C31 C32 H32 121.1 . . ?
C31 C32 C33 117.8(3) . . ?
C33 C32 H32 121.1 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.1(3) . . ?
C35 C34 H34 120.5 . . ?
N5 C35 C34 123.0(3) . . ?
N5 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
O6 C36 H36A 109.5 . . ?
O6 C36 H36B 109.5 . . ?
O6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl51 Mn51 N53 118.69(5) . . ?
Cl51 Mn51 N54 94.80(6) . . ?
Cl51 Mn51 N55 100.39(6) . . ?
N51 Mn51 Cl51 91.45(6) . . ?
N51 Mn51 N53 66.82(7) . . ?
N51 Mn51 N54 80.55(8) . . ?
N51 Mn51 N55 150.30(8) . . ?
N52 Mn51 Cl51 92.69(5) . . ?
N52 Mn51 N51 129.00(7) . . ?
N52 Mn51 N53 66.81(7) . . ?
N52 Mn51 N54 149.31(8) . . ?
N52 Mn51 N55 77.93(8) . . ?
N52 Mn51 N57 94.95(7) . . ?
N53 Mn51 N55 127.15(7) . . ?
N54 Mn51 N53 132.43(7) . . ?
N54 Mn51 N55 71.45(8) . . ?
N57 Mn51 Cl51 166.62(5) . . ?
N57 Mn51 N51 92.24(7) . . ?
N57 Mn51 N53 74.51(6) . . ?
N57 Mn51 N54 73.16(7) . . ?
N57 Mn51 N55 70.63(7) . . ?
C60 O52 C61 114.9(3) . . ?
C62 O54 C63 115.6(2) . . ?
C59 O55 H55 109.5 . . ?
C86 O56 C59 121.1(2) . . ?
C64 N51 Mn51 120.05(17) . . ?
C64 N51 C68 117.5(2) . . ?
C68 N51 Mn51 122.45(19) . . ?
C69 N52 Mn51 119.66(17) . . ?
C73 N52 Mn51 122.86(17) . . ?
C73 N52 C69 117.5(2) . . ?
C52 N53 Mn51 108.73(14) . . ?
C52 N53 C54 116.20(19) . . ?
C52 N53 C74 107.7(2) . . ?
C54 N53 Mn51 107.68(14) . . ?
C54 N53 C74 106.85(19) . . ?
C74 N53 Mn51 109.55(14) . . ?
C76 N54 Mn51 111.97(16) . . ?
C76 N54 C80 117.3(2) . . ?
C80 N54 Mn51 130.56(19) . . ?
C81 N55 Mn51 109.65(18) . . ?
C85 N55 Mn51 133.2(2) . . ?
C85 N55 C81 116.8(3) . . ?
C56 N57 Mn51 113.75(14) . . ?
C56 N57 C58 110.09(18) . . ?
C56 N57 C75 107.55(19) . . ?
C58 N57 Mn51 114.68(15) . . ?
C58 N57 C75 108.24(18) . . ?
C75 N57 Mn51 101.86(13) . . ?
C58 C51 C52 114.40(19) . . ?
C58 C51 C59 109.3(2) . . ?
C59 C51 C52 107.8(2) . . ?
C60 C51 C52 103.7(2) . . ?
C60 C51 C58 112.4(2) . . ?
C60 C51 C59 109.0(2) . . ?
N53 C52 C51 113.1(2) . . ?
N53 C52 H52 107.9 . . ?
N53 C52 C64 108.1(2) . . ?
C51 C52 H52 107.9 . . ?
C64 C52 C51 111.7(2) . . ?
C64 C52 H52 107.9 . . ?
N53 C54 H54 107.7 . . ?
N53 C54 C55 113.42(19) . . ?
N53 C54 C69 107.37(18) . . ?
C55 C54 H54 107.7 . . ?
C69 C54 H54 107.7 . . ?
C69 C54 C55 112.7(2) . . ?
C56 C55 C54 114.46(18) . . ?
C56 C55 C59 109.2(2) . . ?
C56 C55 C62 106.18(19) . . ?
C59 C55 C54 107.6(2) . . ?
C62 C55 C54 108.48(19) . . ?
C62 C55 C59 110.95(19) . . ?
N57 C56 C55 113.2(2) . . ?
N57 C56 H56A 108.9 . . ?
N57 C56 H56B 108.9 . . ?
C55 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
N57 C58 C51 112.5(2) . . ?
N57 C58 H58A 109.1 . . ?
N57 C58 H58B 109.1 . . ?
C51 C58 H58A 109.1 . . ?
C51 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
O55 C59 O56 112.58(19) . . ?
O55 C59 C51 111.7(2) . . ?
O55 C59 C55 110.0(2) . . ?
O56 C59 C51 110.9(2) . . ?
O56 C59 C55 104.9(2) . . ?
C55 C59 C51 106.30(19) . . ?
O51 C60 O52 124.5(3) . . ?
O51 C60 C51 121.7(3) . . ?
O52 C60 C51 113.8(2) . . ?
O52 C61 H61A 109.5 . . ?
O52 C61 H61B 109.5 . . ?
O52 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O53 C62 O54 124.2(2) . . ?
O53 C62 C55 123.7(2) . . ?
O54 C62 C55 112.1(2) . . ?
O54 C63 H63A 109.5 . . ?
O54 C63 H63B 109.5 . . ?
O54 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N51 C64 C52 116.0(2) . . ?
N51 C64 C65 122.0(2) . . ?
C65 C64 C52 122.0(2) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 119.9(3) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 121.0 . . ?
C67 C66 C65 118.0(3) . . ?
C67 C66 H66 121.0 . . ?
C66 C67 H67 120.5 . . ?
C68 C67 C66 119.1(3) . . ?
C68 C67 H67 120.5 . . ?
N51 C68 C67 123.5(3) . . ?
N51 C68 H68 118.2 . . ?
C67 C68 H68 118.2 . . ?
N52 C69 C54 116.2(2) . . ?
N52 C69 C70 122.1(2) . . ?
C70 C69 C54 121.5(2) . . ?
C69 C70 H70 120.4 . . ?
C71 C70 C69 119.2(2) . . ?
C71 C70 H70 120.4 . . ?
C70 C71 H71 120.6 . . ?
C72 C71 C70 118.8(3) . . ?
C72 C71 H71 120.6 . . ?
C71 C72 H72 120.5 . . ?
C71 C72 C73 119.0(3) . . ?
C73 C72 H72 120.5 . . ?
N52 C73 C72 123.3(3) . . ?
N52 C73 H73 118.3 . . ?
C72 C73 H73 118.3 . . ?
N53 C74 H74A 109.5 . . ?
N53 C74 H74B 109.5 . . ?
N53 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N57 C75 H75 109.4 . . ?
N57 C75 C76 111.4(2) . . ?
N57 C75 C81 110.28(19) . . ?
C76 C75 H75 109.4 . . ?
C81 C75 H75 109.4 . . ?
C81 C75 C76 107.0(2) . . ?
N54 C76 C75 114.7(2) . . ?
N54 C76 C77 123.5(3) . . ?
C77 C76 C75 121.4(2) . . ?
C76 C77 H77 120.9 . . ?
C76 C77 C78 118.2(3) . . ?
C78 C77 H77 120.9 . . ?
C77 C78 H78 120.6 . . ?
C79 C78 C77 118.9(3) . . ?
C79 C78 H78 120.6 . . ?
C78 C79 H79 120.3 . . ?
C78 C79 C80 119.4(3) . . ?
C80 C79 H79 120.3 . . ?
N54 C80 C79 122.6(3) . . ?
N54 C80 H80 118.7 . . ?
C79 C80 H80 118.7 . . ?
N55 C81 C75 115.2(2) . . ?
N55 C81 C82 122.7(3) . . ?
C82 C81 C75 122.0(3) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 C81 119.3(3) . . ?
C83 C82 H82 120.3 . . ?
C82 C83 H83 120.6 . . ?
C84 C83 C82 118.8(3) . . ?
C84 C83 H83 120.6 . . ?
C83 C84 H84 120.7 . . ?
C83 C84 C85 118.7(3) . . ?
C85 C84 H84 120.7 . . ?
N55 C85 C84 123.6(3) . . ?
N55 C85 H85 118.2 . . ?
C84 C85 H85 118.2 . . ?
O56 C86 H86A 109.5 . . ?
O56 C86 H86B 109.5 . . ?
O56 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Cl11 Mn11 Cl12 103.15(4) . . ?
Cl11 Mn11 Cl13 111.20(3) . . ?
Cl11 Mn11 Cl14 110.98(4) . . ?
Cl12 Mn11 Cl13 110.52(4) . . ?
Cl14 Mn11 Cl12 111.24(5) . . ?
Cl14 Mn11 Cl13 109.62(4) . . ?
C91 O91 H91 109.5 . . ?
O91 C91 H91A 109.5 . . ?
O91 C91 H91B 109.5 . . ?
O91 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?

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
Mn1 N1 C14 C2 2.7(3) . . . . ?
Mn1 N1 C14 C15 -179.3(2) . . . . ?
Mn1 N1 C18 C17 179.8(2) . . . . ?
Mn1 N2 C19 C4 -4.7(3) . . . . ?
Mn1 N2 C19 C20 174.8(2) . . . . ?
Mn1 N2 C23 C22 -174.1(2) . . . . ?
Mn1 N3 C2 C1 76.32(19) . . . . ?
Mn1 N3 C2 C14 -48.2(2) . . . . ?
Mn1 N3 C4 C5 -75.11(19) . . . . ?
Mn1 N3 C4 C19 48.7(2) . . . . ?
Mn1 N4 C26 C25 7.5(3) . . . . ?
Mn1 N4 C26 C27 177.9(2) . . . . ?
Mn1 N4 C30 C29 -176.0(2) . . . . ?
Mn1 N5 C31 C25 -7.8(2) . . . . ?
Mn1 N5 C31 C32 179.0(2) . . . . ?
Mn1 N5 C35 C34 178.6(2) . . . . ?
Mn1 N7 C6 C5 74.3(2) . . . . ?
Mn1 N7 C8 C1 -71.4(2) . . . . ?
Mn1 N7 C25 C26 52.20(19) . . . . ?
Mn1 N7 C25 C31 -63.4(2) . . . . ?
N1 C14 C15 C16 -0.2(4) . . . . ?
N2 C19 C20 C21 -0.5(4) . . . . ?
N3 C2 C14 N1 32.0(3) . . . . ?
N3 C2 C14 C15 -146.0(3) . . . . ?
N3 C4 C5 C6 65.9(3) . . . . ?
N3 C4 C5 C9 -56.9(2) . . . . ?
N3 C4 C5 C12 -172.62(19) . . . . ?
N3 C4 C19 N2 -30.3(3) . . . . ?
N3 C4 C19 C20 150.2(2) . . . . ?
N4 C26 C27 C28 -1.7(4) . . . . ?
N5 C31 C32 C33 2.2(4) . . . . ?
N7 C25 C26 N4 -42.1(3) . . . . ?
N7 C25 C26 C27 147.3(2) . . . . ?
N7 C25 C31 N5 48.3(3) . . . . ?
N7 C25 C31 C32 -138.4(2) . . . . ?
C1 C2 C14 N1 -93.3(3) . . . . ?
C1 C2 C14 C15 88.7(3) . . . . ?
C2 N3 C4 C5 46.4(3) . . . . ?
C2 N3 C4 C19 170.2(2) . . . . ?
C2 C1 C8 N7 59.6(3) . . . . ?
C2 C1 C9 O5 56.0(2) . . . . ?
C2 C1 C9 O6 -178.12(18) . . . . ?
C2 C1 C9 C5 -65.1(2) . . . . ?
C2 C1 C10 O1 123.4(3) . . . . ?
C2 C1 C10 O2 -54.7(2) . . . . ?
C2 C14 C15 C16 177.7(3) . . . . ?
C4 N3 C2 C1 -45.6(3) . . . . ?
C4 N3 C2 C14 -170.1(2) . . . . ?
C4 C5 C6 N7 -62.6(3) . . . . ?
C4 C5 C9 O5 -50.8(2) . . . . ?
C4 C5 C9 O6 -173.38(18) . . . . ?
C4 C5 C9 C1 66.6(2) . . . . ?
C4 C5 C12 O3 65.3(3) . . . . ?
C4 C5 C12 O4 -112.8(2) . . . . ?
C4 C19 C20 C21 179.0(2) . . . . ?
C5 C4 C19 N2 94.3(3) . . . . ?
C5 C4 C19 C20 -85.2(3) . . . . ?
C6 N7 C8 C1 56.8(2) . . . . ?
C6 N7 C25 C26 -67.5(2) . . . . ?
C6 N7 C25 C31 176.85(19) . . . . ?
C6 C5 C9 O5 -176.32(18) . . . . ?
C6 C5 C9 O6 61.1(2) . . . . ?
C6 C5 C9 C1 -58.9(2) . . . . ?
C6 C5 C12 O3 -170.1(2) . . . . ?
C6 C5 C12 O4 11.7(3) . . . . ?
C8 N7 C6 C5 -55.2(2) . . . . ?
C8 N7 C25 C26 174.75(18) . . . . ?
C8 N7 C25 C31 59.1(2) . . . . ?
C8 C1 C2 N3 -66.5(3) . . . . ?
C8 C1 C2 C14 55.1(3) . . . . ?
C8 C1 C9 O5 -179.52(18) . . . . ?
C8 C1 C9 O6 -53.6(2) . . . . ?
C8 C1 C9 C5 59.3(2) . . . . ?
C8 C1 C10 O1 0.9(3) . . . . ?
C8 C1 C10 O2 -177.26(19) . . . . ?
C9 C1 C2 N3 54.7(2) . . . . ?
C9 C1 C2 C14 176.3(2) . . . . ?
C9 C1 C8 N7 -60.7(2) . . . . ?
C9 C1 C10 O1 -118.1(3) . . . . ?
C9 C1 C10 O2 63.8(3) . . . . ?
C9 C5 C6 N7 58.9(2) . . . . ?
C9 C5 C12 O3 -50.1(3) . . . . ?
C9 C5 C12 O4 131.7(2) . . . . ?
C10 C1 C2 N3 176.59(19) . . . . ?
C10 C1 C2 C14 -61.8(3) . . . . ?
C10 C1 C8 N7 177.82(18) . . . . ?
C10 C1 C9 O5 -62.6(3) . . . . ?
C10 C1 C9 O6 63.2(3) . . . . ?
C10 C1 C9 C5 176.2(2) . . . . ?
C11 O2 C10 O1 2.6(3) . . . . ?
C11 O2 C10 C1 -179.2(2) . . . . ?
C12 C5 C6 N7 177.64(18) . . . . ?
C12 C5 C9 O5 63.9(2) . . . . ?
C12 C5 C9 O6 -58.6(2) . . . . ?
C12 C5 C9 C1 -178.6(2) . . . . ?
C13 O4 C12 O3 -5.5(4) . . . . ?
C13 O4 C12 C5 172.6(2) . . . . ?
C14 N1 C18 C17 -1.3(4) . . . . ?
C14 C15 C16 C17 -1.9(5) . . . . ?
C15 C16 C17 C18 2.3(5) . . . . ?
C16 C17 C18 N1 -0.8(5) . . . . ?
C18 N1 C14 C2 -176.2(2) . . . . ?
C18 N1 C14 C15 1.8(4) . . . . ?
C19 N2 C23 C22 2.6(4) . . . . ?
C19 C4 C5 C6 -56.2(3) . . . . ?
C19 C4 C5 C9 -179.03(19) . . . . ?
C19 C4 C5 C12 65.3(2) . . . . ?
C19 C20 C21 C22 2.8(4) . . . . ?
C20 C21 C22 C23 -2.4(5) . . . . ?
C21 C22 C23 N2 -0.4(5) . . . . ?
C23 N2 C19 C4 178.4(2) . . . . ?
C23 N2 C19 C20 -2.1(4) . . . . ?
C24 N3 C2 C1 -166.1(2) . . . . ?
C24 N3 C2 C14 69.5(2) . . . . ?
C24 N3 C4 C5 167.0(2) . . . . ?
C24 N3 C4 C19 -69.2(2) . . . . ?
C25 N7 C6 C5 -171.98(18) . . . . ?
C25 N7 C8 C1 173.61(18) . . . . ?
C25 C26 C27 C28 168.1(3) . . . . ?
C25 C31 C32 C33 -170.6(3) . . . . ?
C26 N4 C30 C29 -0.1(4) . . . . ?
C26 C25 C31 N5 -71.9(3) . . . . ?
C26 C25 C31 C32 101.4(3) . . . . ?
C26 C27 C28 C29 0.6(4) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C28 C29 C30 N4 -0.9(4) . . . . ?
C30 N4 C26 C25 -169.0(2) . . . . ?
C30 N4 C26 C27 1.4(4) . . . . ?
C31 N5 C35 C34 -0.5(4) . . . . ?
C31 C25 C26 N4 78.6(3) . . . . ?
C31 C25 C26 C27 -92.0(3) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C32 C33 C34 C35 -1.4(5) . . . . ?
C33 C34 C35 N5 2.0(5) . . . . ?
C35 N5 C31 C25 171.5(2) . . . . ?
C35 N5 C31 C32 -1.7(4) . . . . ?
C36 O6 C9 O5 47.9(3) . . . . ?
C36 O6 C9 C1 -75.0(3) . . . . ?
C36 O6 C9 C5 170.5(2) . . . . ?
Mn51 N51 C64 C52 0.5(3) . . . . ?
Mn51 N51 C64 C65 178.9(2) . . . . ?
Mn51 N51 C68 C67 -179.4(2) . . . . ?
Mn51 N52 C69 C54 -4.9(3) . . . . ?
Mn51 N52 C69 C70 178.69(18) . . . . ?
Mn51 N52 C73 C72 -178.1(2) . . . . ?
Mn51 N53 C52 C51 75.8(2) . . . . ?
Mn51 N53 C52 C64 -48.3(2) . . . . ?
Mn51 N53 C54 C55 -75.9(2) . . . . ?
Mn51 N53 C54 C69 49.25(19) . . . . ?
Mn51 N54 C76 C75 -12.4(3) . . . . ?
Mn51 N54 C76 C77 174.6(2) . . . . ?
Mn51 N54 C80 C79 -173.9(2) . . . . ?
Mn51 N55 C81 C75 9.0(3) . . . . ?
Mn51 N55 C81 C82 -173.8(2) . . . . ?
Mn51 N55 C85 C84 171.7(2) . . . . ?
Mn51 N57 C56 C55 74.6(2) . . . . ?
Mn51 N57 C58 C51 -74.2(2) . . . . ?
Mn51 N57 C75 C76 -56.3(2) . . . . ?
Mn51 N57 C75 C81 62.4(2) . . . . ?
N51 C64 C65 C66 0.3(4) . . . . ?
N52 C69 C70 C71 0.1(4) . . . . ?
N53 C52 C64 N51 33.4(3) . . . . ?
N53 C52 C64 C65 -145.0(2) . . . . ?
N53 C54 C55 C56 66.0(3) . . . . ?
N53 C54 C55 C59 -55.6(2) . . . . ?
N53 C54 C55 C62 -175.70(19) . . . . ?
N53 C54 C69 N52 -31.5(3) . . . . ?
N53 C54 C69 C70 144.9(2) . . . . ?
N54 C76 C77 C78 0.2(5) . . . . ?
N55 C81 C82 C83 -0.3(5) . . . . ?
N57 C75 C76 N54 49.0(3) . . . . ?
N57 C75 C76 C77 -137.9(3) . . . . ?
N57 C75 C81 N55 -49.7(3) . . . . ?
N57 C75 C81 C82 133.1(3) . . . . ?
C51 C52 C64 N51 -91.6(3) . . . . ?
C51 C52 C64 C65 90.0(3) . . . . ?
C52 N53 C54 C55 46.2(3) . . . . ?
C52 N53 C54 C69 171.42(19) . . . . ?
C52 C51 C58 N57 61.6(3) . . . . ?
C52 C51 C59 O55 55.2(3) . . . . ?
C52 C51 C59 O56 -178.3(2) . . . . ?
C52 C51 C59 C55 -64.9(2) . . . . ?
C52 C51 C60 O51 -61.8(3) . . . . ?
C52 C51 C60 O52 116.9(2) . . . . ?
C52 C64 C65 C66 178.6(3) . . . . ?
C54 N53 C52 C51 -45.8(3) . . . . ?
C54 N53 C52 C64 -169.94(19) . . . . ?
C54 C55 C56 N57 -61.1(3) . . . . ?
C54 C55 C59 O55 -56.0(2) . . . . ?
C54 C55 C59 O56 -177.36(18) . . . . ?
C54 C55 C59 C51 65.1(2) . . . . ?
C54 C55 C62 O53 -127.4(3) . . . . ?
C54 C55 C62 O54 51.5(3) . . . . ?
C54 C69 C70 C71 -176.0(2) . . . . ?
C55 C54 C69 N52 94.1(2) . . . . ?
C55 C54 C69 C70 -89.5(3) . . . . ?
C56 N57 C58 C51 55.6(2) . . . . ?
C56 N57 C75 C76 -176.2(2) . . . . ?
C56 N57 C75 C81 -57.5(2) . . . . ?
C56 C55 C59 O55 179.17(19) . . . . ?
C56 C55 C59 O56 57.9(2) . . . . ?
C56 C55 C59 C51 -59.7(2) . . . . ?
C56 C55 C62 O53 -3.9(3) . . . . ?
C56 C55 C62 O54 174.97(19) . . . . ?
C58 N57 C56 C55 -55.7(2) . . . . ?
C58 N57 C75 C76 64.9(2) . . . . ?
C58 N57 C75 C81 -176.4(2) . . . . ?
C58 C51 C52 N53 -66.9(3) . . . . ?
C58 C51 C52 C64 55.3(3) . . . . ?
C58 C51 C59 O55 -179.93(19) . . . . ?
C58 C51 C59 O56 -53.4(3) . . . . ?
C58 C51 C59 C55 60.0(2) . . . . ?
C58 C51 C60 O51 174.1(2) . . . . ?
C58 C51 C60 O52 -7.2(3) . . . . ?
C59 C51 C52 N53 54.9(2) . . . . ?
C59 C51 C52 C64 177.1(2) . . . . ?
C59 C51 C58 N57 -59.4(3) . . . . ?
C59 C51 C60 O51 52.9(3) . . . . ?
C59 C51 C60 O52 -128.4(2) . . . . ?
C59 C55 C56 N57 59.6(2) . . . . ?
C59 C55 C62 O53 114.6(3) . . . . ?
C59 C55 C62 O54 -66.5(3) . . . . ?
C60 C51 C52 N53 170.39(19) . . . . ?
C60 C51 C52 C64 -67.4(2) . . . . ?
C60 C51 C58 N57 179.5(2) . . . . ?
C60 C51 C59 O55 -56.8(3) . . . . ?
C60 C51 C59 O56 69.7(3) . . . . ?
C60 C51 C59 C55 -176.8(2) . . . . ?
C61 O52 C60 O51 4.0(4) . . . . ?
C61 O52 C60 C51 -174.7(3) . . . . ?
C62 C55 C56 N57 179.26(19) . . . . ?
C62 C55 C59 O55 62.5(2) . . . . ?
C62 C55 C59 O56 -58.8(2) . . . . ?
C62 C55 C59 C51 -176.40(19) . . . . ?
C63 O54 C62 O53 -0.4(4) . . . . ?
C63 O54 C62 C55 -179.3(2) . . . . ?
C64 N51 C68 C67 -1.3(4) . . . . ?
C64 C65 C66 C67 -0.7(4) . . . . ?
C65 C66 C67 C68 0.2(4) . . . . ?
C66 C67 C68 N51 0.9(4) . . . . ?
C68 N51 C64 C52 -177.7(2) . . . . ?
C68 N51 C64 C65 0.7(4) . . . . ?
C69 N52 C73 C72 2.7(4) . . . . ?
C69 C54 C55 C56 -56.3(3) . . . . ?
C69 C54 C55 C59 -177.86(19) . . . . ?
C69 C54 C55 C62 62.0(2) . . . . ?
C69 C70 C71 C72 1.4(4) . . . . ?
C70 C71 C72 C73 -0.9(4) . . . . ?
C71 C72 C73 N52 -1.3(4) . . . . ?
C73 N52 C69 C54 174.2(2) . . . . ?
C73 N52 C69 C70 -2.2(4) . . . . ?
C74 N53 C52 C51 -165.52(19) . . . . ?
C74 N53 C52 C64 70.3(2) . . . . ?
C74 N53 C54 C55 166.5(2) . . . . ?
C74 N53 C54 C69 -68.4(2) . . . . ?
C75 N57 C56 C55 -173.44(19) . . . . ?
C75 N57 C58 C51 172.9(2) . . . . ?
C75 C76 C77 C78 -172.3(3) . . . . ?
C75 C81 C82 C83 176.8(3) . . . . ?
C76 N54 C80 C79 1.5(4) . . . . ?
C76 C75 C81 N55 71.7(3) . . . . ?
C76 C75 C81 C82 -105.6(3) . . . . ?
C76 C77 C78 C79 1.3(5) . . . . ?
C77 C78 C79 C80 -1.4(5) . . . . ?
C78 C79 C80 N54 0.0(5) . . . . ?
C80 N54 C76 C75 171.4(2) . . . . ?
C80 N54 C76 C77 -1.6(4) . . . . ?
C81 N55 C85 C84 -1.0(4) . . . . ?
C81 C75 C76 N54 -71.6(3) . . . . ?
C81 C75 C76 C77 101.5(3) . . . . ?
C81 C82 C83 C84 0.3(5) . . . . ?
C82 C83 C84 C85 -0.6(5) . . . . ?
C83 C84 C85 N55 1.0(5) . . . . ?
C85 N55 C81 C75 -176.6(2) . . . . ?
C85 N55 C81 C82 0.6(4) . . . . ?
C86 O56 C59 O55 37.8(4) . . . . ?
C86 O56 C59 C51 -88.2(4) . . . . ?
C86 O56 C59 C55 157.5(3) . . . . ?

# SQUEEZE RESULTS
# Ref.: P. v. d. Sluis, A. L. Spek, Acta Cryst. 1990, A46, 194.
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.733 0.236 0.320 54 16 'methanol or water'
2 0.649 0.153 0.669 16 0 ' '
3 0.233 0.264 0.320 54 16 'methanol or water'
4 0.149 0.346 0.669 16 0 ' '
5 0.767 0.736 0.680 54 16 'methanol or water'
6 0.851 0.653 0.331 16 0 ' '
7 0.267 0.764 0.680 54 16 'methanol or water'
8 0.351 0.846 0.331 16 0 ' '
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/a'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

#==end==













_database_code_depnum_ccdc_archive 'CCDC 1030279'
