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

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#                                CCDC 
# 
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#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_cm78eascopy
_audit_creation_date             2014-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H37 Cl2 Cu N5'
_chemical_formula_sum            'C25 H37 Cl2 Cu N5'
_chemical_formula_weight         542.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Cu Cu 0.3201 1.2651 '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_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.6057(4)
_cell_length_b                   16.4209(4)
_cell_length_c                   10.7318(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.85
_cell_angle_gamma                90
_cell_volume                     2570.72(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.648
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.8437
_exptl_absorpt_correction_T_min  0.6481
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2013/3 (Bruker, 2013)'
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.163
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19715
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.745
_diffrn_reflns_theta_min         1.396
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3796
_reflns_number_total             5660
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         5660
_refine_ls_number_restraints     1157
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      0.984
_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)+(0.0500P)²+0.6980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1202
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N5-C20 \\sim N5-C20B
 with sigma of 0.01
 N1-C1 \\sim N1-C1B
 with sigma of 0.01
 N1-C2 \\sim N1-C2B \\sim N1-C14 \\sim N1-C14B
 with sigma of 0.01
 C14-C15 \\sim C14B-C15
 with sigma of 0.01
 C5-C6 \\sim C5B-C6
 with sigma of 0.01
 C6-C7 \\sim C6-C7B \\sim C6-C7C
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C20B \\sim C21B
\\sim C22B \\sim C23B \\sim C24B \\sim C25B: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C1 \\sim C14 \\sim C2 \\sim C3 \\sim N2 \\sim C4 \\sim C5 \\sim C1B \\sim C14B
\\sim C2B \\sim C3B \\sim N2B \\sim C4B \\sim C5B: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02
C7 \\sim N3 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C7B
\\sim N3B \\sim C8B \\sim C9B \\sim C10B \\sim C11B \\sim C12B \\sim C13B \\sim
C7C \\sim N3C \\sim C8C \\sim C9C \\sim C10C \\sim C11C \\sim C12C \\sim C13C:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(N2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C1B)
\\sim Ueq, Uanis(C14B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq,
Uanis(N2B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C5B) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(C13) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(N3B) \\sim Ueq, Uanis(C8B)
\\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C11B) \\sim Ueq,
Uanis(C12B) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C7C) \\sim Ueq, Uanis(N3C)
\\sim Ueq, Uanis(C8C) \\sim Ueq, Uanis(C9C) \\sim Ueq, Uanis(C10C) \\sim Ueq,
Uanis(C11C) \\sim Ueq, Uanis(C12C) \\sim Ueq, Uanis(C13C) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Same fragment restrains
{C1, C14, C2, C3, N2, C4, C5}
as
{C1B, C14B, C2B, C3B, N2B, C4B, C5B}
{C19, N5, C20, C21, C22, C23, C24, C25}
as
{C7, N3, C8, C9, C10, C11, C12, C13}
{C19, N5, C20, C21, C22, C23, C24, C25}
as
{C7B, N3B, C8B, C9B, C10B, C11B, C12B, C13B}
{C19, N5, C20, C21, C22, C23, C24, C25}
as
{C7C, N3C, C8C, C9C, C10C, C11C, C12C, C13C}
{C20, C21, C22, C23, C24, C25}
as
{C20B, C21B, C22B, C23B, C24B, C25B}
5. Others
 1*[Sof(C7)+Sof(H7)+Sof(N3)+Sof(H3)+Sof(C8)+Sof(H8)+Sof(C9)+Sof(H9A)+Sof(H9B)+
 Sof(C10)+Sof(H10A)+Sof(H10B)+Sof(C11)+Sof(H11A)+Sof(H11B)+Sof(C12)+Sof(H12A)+
 Sof(H12B)+Sof(C13)+Sof(H13A)+Sof(H13B)]+1*[Sof(C7B)+Sof(H7B)+Sof(N3B)+Sof(H3B)+
 Sof(C8B)+Sof(H8B)+Sof(C9B)+Sof(H9BA)+Sof(H9BB)+Sof(C10B)+Sof(H10C)+Sof(H10D)+
 Sof(C11B)+Sof(H11C)+Sof(H11D)+Sof(C12B)+Sof(H12C)+Sof(H12D)+Sof(C13B)+
 Sof(H13C)+Sof(H13D)]+1*[Sof(C7C)+Sof(H7C)+Sof(N3C)+Sof(H3C)+Sof(C8C)+Sof(H8C)+
 Sof(C9C)+Sof(H9CA)+Sof(H9CB)+Sof(C10C)+Sof(H10E)+Sof(H10F)+Sof(C11C)+Sof(H11E)+
 Sof(H11F)+Sof(C12C)+Sof(H12E)+Sof(H12F)+Sof(C13C)+Sof(H13E)+Sof(H13F)]=1 with
 esd of 0.001
 Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(H21C)=Sof(H21D)=Sof(C22B)=Sof(H22C)=
 Sof(H22D)=Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=
 Sof(C25B)=Sof(H25C)=Sof(H25D)=1-FVAR(1)
 Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=
 Sof(H25B)=FVAR(1)
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C14B)=Sof(H14C)=Sof(H14D)=Sof(C2B)=
 Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(N2B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=1-
 FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(N2)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=FVAR(2)
 Sof(C7)=Sof(H7)=Sof(N3)=Sof(H3)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=FVAR(3)
 Sof(C7B)=Sof(H7B)=Sof(N3B)=Sof(H3B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9BA)=
 Sof(H9BB)=Sof(C10B)=Sof(H10C)=Sof(H10D)=Sof(C11B)=Sof(H11C)=Sof(H11D)=
 Sof(C12B)=Sof(H12C)=Sof(H12D)=Sof(C13B)=Sof(H13C)=Sof(H13D)=FVAR(4)
 Sof(C7C)=Sof(H7C)=Sof(N3C)=Sof(H3C)=Sof(C8C)=Sof(H8C)=Sof(C9C)=Sof(H9CA)=
 Sof(H9CB)=Sof(C10C)=Sof(H10E)=Sof(H10F)=Sof(C11C)=Sof(H11E)=Sof(H11F)=
 Sof(C12C)=Sof(H12E)=Sof(H12F)=Sof(C13C)=Sof(H13E)=Sof(H13F)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 C8(H8), C8B(H8B), C8C(H8C), C20(H20), C20B(H20B)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C2(H2A,H2B), C14B(H14C,H14D), C2B(H2BA,H2BB), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C9B(H9BA,H9BB),
  C10B(H10C,H10D), C11B(H11C,H11D), C12B(H12C,H12D), C13B(H13C,H13D), C9C(H9CA,
 H9CB), C10C(H10E,H10F), C11C(H11E,H11F), C12C(H12E,H12F), C13C(H13E,H13F),
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
  C21B(H21C,H21D), C22B(H22C,H22D), C23B(H23C,H23D), C24B(H24C,H24D), C25B(H25C,
 H25D)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C4B(H4B), C5B(H5B), C7(H7), N3(H3), C7B(H7B), N3B(H3B),
 C7C(H7C), N3C(H3C), C16(H16), C17(H17), C19(H19)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C1B(H1BA,H1BB,H1BC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74645(3) 0.08710(2) 1.14037(4) 0.04608(15) Uani 1 1 d . . . . .
Cl1 Cl 0.67634(6) -0.04103(5) 1.14550(9) 0.0523(2) Uani 1 1 d . . . . .
Cl2 Cl 0.82153(5) 0.10422(5) 0.93598(8) 0.0417(2) Uani 1 1 d . . . . .
N1 N 0.75664(18) 0.18232(16) 1.2644(2) 0.0469(7) Uani 1 1 d . . . . .
C1 C 0.8092(3) 0.2480(2) 1.1840(4) 0.0431(12) Uani 0.764(5) 1 d . U P A 1
H1A H 0.7710 0.2625 1.1097 0.065 Uiso 0.764(5) 1 calc GR . P A 1
H1B H 0.8672 0.2249 1.1587 0.065 Uiso 0.764(5) 1 calc GR . P A 1
H1C H 0.8215 0.2968 1.2346 0.065 Uiso 0.764(5) 1 calc GR . P A 1
C14 C 0.8176(3) 0.1615(3) 1.3668(4) 0.0412(13) Uani 0.764(5) 1 d . U P A 1
H14A H 0.7836 0.1359 1.4340 0.049 Uiso 0.764(5) 1 calc R . P A 1
H14B H 0.8489 0.2108 1.4007 0.049 Uiso 0.764(5) 1 calc R . P A 1
C2 C 0.6689(3) 0.2151(3) 1.2944(4) 0.0482(12) Uani 0.764(5) 1 d . U P A 1
H2A H 0.6740 0.2742 1.3116 0.058 Uiso 0.764(5) 1 calc R . P A 1
H2B H 0.6462 0.1878 1.3690 0.058 Uiso 0.764(5) 1 calc R . P A 1
C3 C 0.6063(3) 0.2004(3) 1.1855(5) 0.0468(13) Uani 0.764(5) 1 d . U P A 1
N2 N 0.6307(4) 0.1436(3) 1.1023(5) 0.0427(14) Uani 0.764(5) 1 d . U P A 1
C4 C 0.5209(4) 0.2336(4) 1.1567(6) 0.0581(17) Uani 0.764(5) 1 d . U P A 1
H4 H 0.4906 0.2755 1.1997 0.070 Uiso 0.764(5) 1 calc R . P A 1
C5 C 0.4904(4) 0.1925(4) 1.0526(7) 0.059(2) Uani 0.764(5) 1 d . U P A 1
H5 H 0.4313 0.1983 1.0124 0.070 Uiso 0.764(5) 1 calc R . P A 1
C1B C 0.6970(10) 0.1297(8) 1.3651(12) 0.056(4) Uani 0.236(5) 1 d . U P A 2
H1BA H 0.6930 0.1610 1.4424 0.084 Uiso 0.236(5) 1 calc GR . P A 2
H1BB H 0.7277 0.0777 1.3833 0.084 Uiso 0.236(5) 1 calc GR . P A 2
H1BC H 0.6352 0.1195 1.3289 0.084 Uiso 0.236(5) 1 calc GR . P A 2
C14B C 0.8430(7) 0.1853(6) 1.3292(15) 0.041(4) Uani 0.236(5) 1 d . U P A 2
H14C H 0.8355 0.1987 1.4181 0.049 Uiso 0.236(5) 1 calc R . P A 2
H14D H 0.8818 0.2277 1.2928 0.049 Uiso 0.236(5) 1 calc R . P A 2
C2B C 0.6945(9) 0.2468(7) 1.2427(15) 0.046(3) Uani 0.236(5) 1 d . U P A 2
H2BA H 0.7269 0.2947 1.2102 0.055 Uiso 0.236(5) 1 calc R . P A 2
H2BB H 0.6671 0.2626 1.3216 0.055 Uiso 0.236(5) 1 calc R . P A 2
C3B C 0.6223(10) 0.2202(11) 1.1514(16) 0.046(2) Uani 0.236(5) 1 d . U P A 2
N2B N 0.6432(14) 0.1593(11) 1.0732(17) 0.043(3) Uani 0.236(5) 1 d . U P A 2
C4B C 0.5363(11) 0.2530(12) 1.1269(19) 0.052(3) Uani 0.236(5) 1 d . U P A 2
H4B H 0.5084 0.2973 1.1677 0.062 Uiso 0.236(5) 1 calc R . P A 2
C5B C 0.5007(14) 0.2071(12) 1.031(2) 0.056(4) Uani 0.236(5) 1 d . U P A 2
H5B H 0.4456 0.2181 0.9828 0.067 Uiso 0.236(5) 1 calc R . P A 2
C6 C 0.5600(2) 0.1399(2) 1.0136(3) 0.0551(10) Uani 1 1 d . . . . .
C7 C 0.540(5) 0.114(5) 0.890(4) 0.041(3) Uani 0.055(4) 1 d . U P A 1
H7 H 0.4854 0.1285 0.8435 0.049 Uiso 0.055(4) 1 calc R . P A 1
N3 N 0.604(4) 0.070(4) 0.847(5) 0.043(3) Uani 0.055(4) 1 d . U P A 1
H3 H 0.6570 0.0700 0.8887 0.051 Uiso 0.055(4) 1 calc R . P A 1
C8 C 0.596(4) 0.018(2) 0.734(4) 0.047(2) Uani 0.055(4) 1 d . U P A 1
H8 H 0.5291 0.0157 0.7067 0.056 Uiso 0.055(4) 1 calc R . P A 1
C9 C 0.625(5) -0.067(3) 0.766(3) 0.050(3) Uani 0.055(4) 1 d . U P A 1
H9A H 0.5800 -0.0925 0.8191 0.060 Uiso 0.055(4) 1 calc R . P A 1
H9B H 0.6851 -0.0653 0.8141 0.060 Uiso 0.055(4) 1 calc R . P A 1
C10 C 0.635(5) -0.118(2) 0.649(4) 0.058(3) Uani 0.055(4) 1 d . U P A 1
H10A H 0.6030 -0.1704 0.6590 0.069 Uiso 0.055(4) 1 calc R . P A 1
H10B H 0.7005 -0.1295 0.6386 0.069 Uiso 0.055(4) 1 calc R . P A 1
C11 C 0.595(5) -0.076(3) 0.529(4) 0.062(3) Uani 0.055(4) 1 d . U P A 1
H11A H 0.6044 -0.1120 0.4563 0.074 Uiso 0.055(4) 1 calc R . P A 1
H11B H 0.5283 -0.0682 0.5351 0.074 Uiso 0.055(4) 1 calc R . P A 1
C12 C 0.639(5) 0.005(3) 0.507(4) 0.063(3) Uani 0.055(4) 1 d . U P A 1
H12A H 0.6033 0.0349 0.4417 0.076 Uiso 0.055(4) 1 calc R . P A 1
H12B H 0.7017 -0.0040 0.4771 0.076 Uiso 0.055(4) 1 calc R . P A 1
C13 C 0.646(5) 0.055(3) 0.626(4) 0.054(3) Uani 0.055(4) 1 d . U P A 1
H13A H 0.7114 0.0621 0.6531 0.065 Uiso 0.055(4) 1 calc R . P A 1
H13B H 0.6205 0.1102 0.6082 0.065 Uiso 0.055(4) 1 calc R . P A 1
C7B C 0.5605(7) 0.0811(5) 0.9158(6) 0.0409(19) Uani 0.575(5) 1 d . U P A 2
H7B H 0.5015 0.0691 0.8791 0.049 Uiso 0.575(5) 1 calc R . P A 2
N3B N 0.6266(6) 0.0408(4) 0.8678(6) 0.0425(15) Uani 0.575(5) 1 d . U P A 2
H3B H 0.6801 0.0493 0.9069 0.051 Uiso 0.575(5) 1 calc R . P A 2
C8B C 0.6317(4) -0.0163(4) 0.7616(5) 0.0466(14) Uani 0.575(5) 1 d . U P A 2
H8B H 0.6497 -0.0705 0.7974 0.056 Uiso 0.575(5) 1 calc R . P A 2
C9B C 0.5401(4) -0.0270(4) 0.6949(5) 0.0471(14) Uani 0.575(5) 1 d . U P A 2
H9BA H 0.5180 0.0257 0.6602 0.057 Uiso 0.575(5) 1 calc R . P A 2
H9BB H 0.4949 -0.0472 0.7535 0.057 Uiso 0.575(5) 1 calc R . P A 2
C10B C 0.5508(5) -0.0885(4) 0.5899(6) 0.0589(18) Uani 0.575(5) 1 d . U P A 2
H10C H 0.4915 -0.0938 0.5419 0.071 Uiso 0.575(5) 1 calc R . P A 2
H10D H 0.5660 -0.1424 0.6271 0.071 Uiso 0.575(5) 1 calc R . P A 2
C11B C 0.6264(5) -0.0651(6) 0.4986(7) 0.0696(19) Uani 0.575(5) 1 d . U P A 2
H11C H 0.6329 -0.1095 0.4372 0.084 Uiso 0.575(5) 1 calc R . P A 2
H11D H 0.6074 -0.0152 0.4522 0.084 Uiso 0.575(5) 1 calc R . P A 2
C12B C 0.7169(5) -0.0505(6) 0.5664(7) 0.0701(18) Uani 0.575(5) 1 d . U P A 2
H12C H 0.7607 -0.0278 0.5080 0.084 Uiso 0.575(5) 1 calc R . P A 2
H12D H 0.7419 -0.1028 0.5989 0.084 Uiso 0.575(5) 1 calc R . P A 2
C13B C 0.7065(5) 0.0086(5) 0.6742(7) 0.0580(19) Uani 0.575(5) 1 d . U P A 2
H13C H 0.6920 0.0633 0.6399 0.070 Uiso 0.575(5) 1 calc R . P A 2
H13D H 0.7657 0.0124 0.7229 0.070 Uiso 0.575(5) 1 calc R . P A 2
C7C C 0.5520(13) 0.1014(10) 0.8977(10) 0.040(2) Uani 0.370(5) 1 d . U P A 3
H7C H 0.4944 0.1030 0.8525 0.048 Uiso 0.370(5) 1 calc R . P A 3
N3C N 0.6189(11) 0.0639(8) 0.8489(10) 0.043(2) Uani 0.370(5) 1 d . U P A 3
H3C H 0.6729 0.0631 0.8890 0.051 Uiso 0.370(5) 1 calc R . P A 3
C8C C 0.6068(8) 0.0219(6) 0.7268(9) 0.0469(16) Uani 0.370(5) 1 d . U P A 3
H8C H 0.5556 0.0503 0.6792 0.056 Uiso 0.370(5) 1 calc R . P A 3
C9C C 0.5758(9) -0.0636(5) 0.7469(9) 0.0526(19) Uani 0.370(5) 1 d . U P A 3
H9CA H 0.5144 -0.0632 0.7819 0.063 Uiso 0.370(5) 1 calc R . P A 3
H9CB H 0.6188 -0.0910 0.8075 0.063 Uiso 0.370(5) 1 calc R . P A 3
C10C C 0.5718(8) -0.1103(7) 0.6241(10) 0.059(2) Uani 0.370(5) 1 d . U P A 3
H10E H 0.5195 -0.0898 0.5708 0.070 Uiso 0.370(5) 1 calc R . P A 3
H10F H 0.5604 -0.1686 0.6414 0.070 Uiso 0.370(5) 1 calc R . P A 3
C11C C 0.6605(8) -0.1030(6) 0.5514(11) 0.062(2) Uani 0.370(5) 1 d . U P A 3
H11E H 0.7110 -0.1314 0.5984 0.075 Uiso 0.370(5) 1 calc R . P A 3
H11F H 0.6509 -0.1304 0.4696 0.075 Uiso 0.370(5) 1 calc R . P A 3
C12C C 0.6879(10) -0.0163(6) 0.5305(10) 0.061(2) Uani 0.370(5) 1 d . U P A 3
H12E H 0.6431 0.0094 0.4703 0.073 Uiso 0.370(5) 1 calc R . P A 3
H12F H 0.7487 -0.0152 0.4937 0.073 Uiso 0.370(5) 1 calc R . P A 3
C13C C 0.6922(9) 0.0324(8) 0.6516(11) 0.054(2) Uani 0.370(5) 1 d . U P A 3
H13E H 0.6997 0.0909 0.6318 0.065 Uiso 0.370(5) 1 calc R . P A 3
H13F H 0.7467 0.0151 0.7034 0.065 Uiso 0.370(5) 1 calc R . P A 3
C15 C 0.8875(2) 0.10180(19) 1.3178(3) 0.0445(8) Uani 1 1 d . . . . .
N4 N 0.86265(18) 0.05483(15) 1.2209(2) 0.0407(6) Uani 1 1 d . . . . .
C16 C 0.9736(2) 0.08018(19) 1.3625(3) 0.0466(9) Uani 1 1 d . . . . .
H16 H 1.0062 0.1035 1.4324 0.056 Uiso 1 1 calc R . . . .
C17 C 1.0048(2) 0.01807(18) 1.2875(3) 0.0440(8) Uani 1 1 d . . . . .
H17 H 1.0627 -0.0083 1.2957 0.053 Uiso 1 1 calc R . . . .
C18 C 0.9355(2) 0.00225(17) 1.1991(3) 0.0377(7) Uani 1 1 d . . . . .
C19 C 0.9401(2) -0.05886(17) 1.1090(3) 0.0381(8) Uani 1 1 d . . . . .
H19 H 0.9978 -0.0843 1.0995 0.046 Uiso 1 1 calc R . . . .
N5 N 0.8728(2) -0.08279(15) 1.0390(3) 0.0428(7) Uani 1 1 d . . . . .
C20 C 0.8719(3) -0.1452(2) 0.9400(4) 0.0392(10) Uani 0.879(4) 1 d . . P B 1
H20 H 0.8740 -0.1169 0.8577 0.047 Uiso 0.879(4) 1 calc R . P B 1
C21 C 0.7809(2) -0.1887(2) 0.9446(4) 0.0483(10) Uani 0.879(4) 1 d . . P B 1
H21A H 0.7299 -0.1492 0.9332 0.058 Uiso 0.879(4) 1 calc R . P B 1
H21B H 0.7759 -0.2157 1.0265 0.058 Uiso 0.879(4) 1 calc R . P B 1
C22 C 0.7754(3) -0.2517(3) 0.8405(4) 0.0595(12) Uani 0.879(4) 1 d . . P B 1
H22A H 0.7776 -0.2238 0.7590 0.071 Uiso 0.879(4) 1 calc R . P B 1
H22B H 0.7161 -0.2809 0.8422 0.071 Uiso 0.879(4) 1 calc R . P B 1
C23 C 0.8534(3) -0.3132(2) 0.8533(5) 0.0524(11) Uani 0.879(4) 1 d . . P B 1
H23A H 0.8493 -0.3436 0.9325 0.063 Uiso 0.879(4) 1 calc R . P B 1
H23B H 0.8479 -0.3527 0.7837 0.063 Uiso 0.879(4) 1 calc R . P B 1
C24 C 0.9449(3) -0.2704(2) 0.8518(4) 0.0522(11) Uani 0.879(4) 1 d . . P B 1
H24A H 0.9523 -0.2458 0.7687 0.063 Uiso 0.879(4) 1 calc R . P B 1
H24B H 0.9949 -0.3105 0.8673 0.063 Uiso 0.879(4) 1 calc R . P B 1
C25 C 0.9516(3) -0.2041(2) 0.9516(4) 0.0463(10) Uani 0.879(4) 1 d . . P B 1
H25A H 0.9530 -0.2298 1.0351 0.056 Uiso 0.879(4) 1 calc R . P B 1
H25B H 1.0096 -0.1737 0.9443 0.056 Uiso 0.879(4) 1 calc R . P B 1
C20B C 0.9000(17) -0.1465(12) 0.9500(19) 0.042(3) Uani 0.121(4) 1 d . . P B 2
H20B H 0.9556 -0.1283 0.9068 0.051 Uiso 0.121(4) 1 calc R . P B 2
C21B C 0.8167(17) -0.1381(12) 0.863(2) 0.047(3) Uani 0.121(4) 1 d . . P B 2
H21C H 0.8165 -0.0835 0.8242 0.056 Uiso 0.121(4) 1 calc R . P B 2
H21D H 0.7609 -0.1430 0.9116 0.056 Uiso 0.121(4) 1 calc R . P B 2
C22B C 0.816(2) -0.2033(12) 0.762(2) 0.053(3) Uani 0.121(4) 1 d . . P B 2
H22C H 0.8683 -0.1950 0.7093 0.064 Uiso 0.121(4) 1 calc R . P B 2
H22D H 0.7587 -0.1982 0.7090 0.064 Uiso 0.121(4) 1 calc R . P B 2
C23B C 0.821(2) -0.2898(13) 0.820(3) 0.051(3) Uani 0.121(4) 1 d . . P B 2
H23C H 0.7691 -0.2984 0.8744 0.061 Uiso 0.121(4) 1 calc R . P B 2
H23D H 0.8171 -0.3313 0.7528 0.061 Uiso 0.121(4) 1 calc R . P B 2
C24B C 0.910(2) -0.2975(14) 0.894(2) 0.050(3) Uani 0.121(4) 1 d . . P B 2
H24C H 0.9617 -0.2893 0.8388 0.060 Uiso 0.121(4) 1 calc R . P B 2
H24D H 0.9156 -0.3526 0.9308 0.060 Uiso 0.121(4) 1 calc R . P B 2
C25B C 0.914(2) -0.2334(13) 0.997(2) 0.047(3) Uani 0.121(4) 1 d . . P B 2
H25C H 0.8658 -0.2460 1.0564 0.056 Uiso 0.121(4) 1 calc R . P B 2
H25D H 0.9739 -0.2370 1.0436 0.056 Uiso 0.121(4) 1 calc R . P B 2
H5A H 0.817(3) -0.062(2) 1.060(4) 0.072(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.3419(9) . ?
Cu1 Cl2 2.5164(9) . ?
Cu1 N1 2.054(3) . ?
Cu1 N2 1.954(6) . ?
Cu1 N2B 2.023(19) . ?
Cu1 N4 1.939(3) . ?
N1 C1 1.600(5) . ?
N1 C14 1.422(4) . ?
N1 C2 1.441(4) . ?
N1 C1B 1.663(9) . ?
N1 C14B 1.410(8) . ?
N1 C2B 1.407(7) . ?
C14 C15 1.528(5) . ?
C2 C3 1.468(5) . ?
C3 N2 1.351(5) . ?
C3 C4 1.382(6) . ?
N2 C6 1.371(7) . ?
C4 C5 1.362(6) . ?
C5 C6 1.413(6) . ?
C14B C15 1.525(9) . ?
C2B C3B 1.470(9) . ?
C3B N2B 1.350(9) . ?
C3B C4B 1.381(10) . ?
N2B C6 1.38(2) . ?
C4B C5B 1.363(10) . ?
C5B C6 1.418(10) . ?
C6 C7 1.406(10) . ?
C6 C7B 1.427(6) . ?
C6 C7C 1.395(8) . ?
C7 N3 1.286(9) . ?
N3 C8 1.483(9) . ?
C8 C9 1.499(9) . ?
C8 C13 1.524(9) . ?
C9 C10 1.524(9) . ?
C10 C11 1.544(10) . ?
C11 C12 1.501(10) . ?
C12 C13 1.525(9) . ?
C7B N3B 1.298(6) . ?
N3B C8B 1.480(6) . ?
C8B C9B 1.497(6) . ?
C8B C13B 1.531(7) . ?
C9B C10B 1.527(6) . ?
C10B C11B 1.560(7) . ?
C11B C12B 1.497(7) . ?
C12B C13B 1.522(7) . ?
C7C N3C 1.288(8) . ?
N3C C8C 1.484(7) . ?
C8C C9C 1.494(8) . ?
C8C C13C 1.528(8) . ?
C9C C10C 1.524(8) . ?
C10C C11C 1.549(8) . ?
C11C C12C 1.498(8) . ?
C12C C13C 1.526(8) . ?
C15 N4 1.331(4) . ?
C15 C16 1.370(5) . ?
N4 C18 1.399(4) . ?
C16 C17 1.390(5) . ?
C17 C18 1.377(4) . ?
C18 C19 1.397(4) . ?
C19 N5 1.270(4) . ?
N5 C20 1.475(4) . ?
N5 C20B 1.484(9) . ?
C20 C21 1.513(5) . ?
C20 C25 1.514(5) . ?
C21 C22 1.522(5) . ?
C22 C23 1.522(5) . ?
C23 C24 1.511(5) . ?
C24 C25 1.527(4) . ?
C20B C21B 1.499(9) . ?
C20B C25B 1.525(9) . ?
C21B C22B 1.524(9) . ?
C22B C23B 1.548(10) . ?
C23B C24B 1.498(9) . ?
C24B C25B 1.527(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cl2 109.32(3) . . ?
N1 Cu1 Cl1 133.35(9) . . ?
N1 Cu1 Cl2 117.33(8) . . ?
N2 Cu1 Cl1 93.23(16) . . ?
N2 Cu1 Cl2 100.06(15) . . ?
N2 Cu1 N1 78.95(17) . . ?
N2B Cu1 Cl1 102.4(6) . . ?
N2B Cu1 Cl2 88.5(5) . . ?
N2B Cu1 N1 79.3(5) . . ?
N4 Cu1 Cl1 96.78(8) . . ?
N4 Cu1 Cl2 90.53(9) . . ?
N4 Cu1 N1 83.44(10) . . ?
N4 Cu1 N2 162.16(17) . . ?
N4 Cu1 N2B 160.0(6) . . ?
C1 N1 Cu1 100.7(2) . . ?
C14 N1 Cu1 109.9(2) . . ?
C14 N1 C1 106.3(3) . . ?
C14 N1 C2 116.5(3) . . ?
C2 N1 Cu1 113.1(2) . . ?
C2 N1 C1 108.9(3) . . ?
C1B N1 Cu1 90.1(5) . . ?
C14B N1 Cu1 112.4(5) . . ?
C14B N1 C1B 100.4(9) . . ?
C2B N1 Cu1 116.2(6) . . ?
C2B N1 C1B 98.3(9) . . ?
C2B N1 C14B 127.5(7) . . ?
N1 C14 C15 107.0(3) . . ?
N1 C2 C3 106.6(4) . . ?
N2 C3 C2 117.8(4) . . ?
N2 C3 C4 112.9(5) . . ?
C4 C3 C2 129.2(5) . . ?
C3 N2 Cu1 116.3(4) . . ?
C3 N2 C6 106.0(4) . . ?
C6 N2 Cu1 137.6(4) . . ?
C5 C4 C3 104.0(5) . . ?
C4 C5 C6 109.6(5) . . ?
N1 C14B C15 107.7(6) . . ?
N1 C2B C3B 108.8(10) . . ?
N2B C3B C2B 117.3(13) . . ?
N2B C3B C4B 113.8(13) . . ?
C4B C3B C2B 128.8(13) . . ?
C3B N2B Cu1 113.6(12) . . ?
C3B N2B C6 103.7(12) . . ?
C6 N2B Cu1 130.8(12) . . ?
C5B C4B C3B 103.7(13) . . ?
C4B C5B C6 108.5(14) . . ?
N2 C6 C5 107.2(4) . . ?
N2 C6 C7 141(3) . . ?
N2B C6 C5B 106.9(12) . . ?
N2B C6 C7B 117.3(8) . . ?
C5B C6 C7B 130.3(10) . . ?
C7 C6 C5 110(2) . . ?
N3 C7 C6 113(3) . . ?
C7 N3 C8 126(3) . . ?
N3 C8 C9 109(2) . . ?
N3 C8 C13 112(2) . . ?
C9 C8 C13 114(2) . . ?
C8 C9 C10 110.8(17) . . ?
C9 C10 C11 114(2) . . ?
C12 C11 C10 112(2) . . ?
C11 C12 C13 111.2(18) . . ?
C8 C13 C12 113.8(17) . . ?
N3B C7B C6 131.9(7) . . ?
C7B N3B C8B 134.0(6) . . ?
N3B C8B C9B 111.4(5) . . ?
N3B C8B C13B 111.6(5) . . ?
C9B C8B C13B 112.8(5) . . ?
C8B C9B C10B 108.0(5) . . ?
C9B C10B C11B 113.7(6) . . ?
C12B C11B C10B 111.6(6) . . ?
C11B C12B C13B 110.6(6) . . ?
C12B C13B C8B 113.4(6) . . ?
N3C C7C C6 123.2(11) . . ?
C7C N3C C8C 121.5(9) . . ?
N3C C8C C9C 109.4(8) . . ?
N3C C8C C13C 110.5(8) . . ?
C9C C8C C13C 116.4(9) . . ?
C8C C9C C10C 110.3(8) . . ?
C9C C10C C11C 113.6(8) . . ?
C12C C11C C10C 112.7(8) . . ?
C11C C12C C13C 111.8(9) . . ?
C12C C13C C8C 113.0(8) . . ?
N4 C15 C14 118.7(3) . . ?
N4 C15 C14B 118.9(5) . . ?
N4 C15 C16 109.5(3) . . ?
C16 C15 C14 131.6(3) . . ?
C16 C15 C14B 126.4(4) . . ?
C15 N4 Cu1 112.9(2) . . ?
C15 N4 C18 107.9(3) . . ?
C18 N4 Cu1 138.6(2) . . ?
C15 C16 C17 108.0(3) . . ?
C18 C17 C16 106.6(3) . . ?
C17 C18 N4 107.9(3) . . ?
C17 C18 C19 123.5(3) . . ?
C19 C18 N4 128.5(3) . . ?
N5 C19 C18 124.7(3) . . ?
C19 N5 C20 128.3(3) . . ?
C19 N5 C20B 112.0(10) . . ?
N5 C20 C21 106.3(3) . . ?
N5 C20 C25 114.0(3) . . ?
C21 C20 C25 111.6(3) . . ?
C20 C21 C22 108.2(3) . . ?
C21 C22 C23 111.9(3) . . ?
C24 C23 C22 110.5(3) . . ?
C23 C24 C25 110.4(3) . . ?
C20 C25 C24 112.1(3) . . ?
N5 C20B C21B 95.7(13) . . ?
N5 C20B C25B 118.8(17) . . ?
C21B C20B C25B 112.4(17) . . ?
C20B C21B C22B 110.8(14) . . ?
C21B C22B C23B 111.3(16) . . ?
C24B C23B C22B 108.2(16) . . ?
C23B C24B C25B 109.0(16) . . ?
C20B C25B C24B 113.8(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 Cl2 0.88 2.50 3.33(6) 157.6 .
N3B H3B Cl2 0.88 2.26 3.085(8) 155.9 .
N3C H3C Cl2 0.88 2.30 3.130(15) 156.2 .

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
C2B_b N1 C14_a C15 -161.8(10) . . . . ?
Cu1 N1 C14 C15 29.5(4) . . . . ?
Cu1 N1 C2 C3 -28.3(5) . . . . ?
Cu1 N1 C14B C15 -18.7(13) . . . . ?
Cu1 N1 C2B C3B 13.4(15) . . . . ?
Cu1 N2 C6 C5 172.0(5) . . . . ?
Cu1 N2 C6 N2B -85(3) . . . . ?
Cu1 N2 C6 C5B -172.1(14) . . . . ?
Cu1 N2 C6 C7 -24(7) . . . . ?
Cu1 N2 C6 C7B 0.8(9) . . . . ?
Cu1 N2 C6 C7C -14.1(14) . . . . ?
Cu1 N2B C6 N2 59(2) . . . . ?
Cu1 N2B C6 C5 141.9(11) . . . . ?
Cu1 N2B C6 C5B 157.4(17) . . . . ?
Cu1 N2B C6 C7 -76(5) . . . . ?
Cu1 N2B C6 C7B -46.1(18) . . . . ?
Cu1 N2B C6 C7C -63.8(19) . . . . ?
Cu1 N4 C18 C17 171.0(3) . . . . ?
Cu1 N4 C18 C19 -11.4(5) . . . . ?
N1 C14 C15 C14B 69.7(9) . . . . ?
N1 C14 C15 N4 -28.0(5) . . . . ?
N1 C14 C15 C16 159.0(4) . . . . ?
N1 C2 C3 N2 18.2(6) . . . . ?
N1 C2 C3 C4 -165.7(5) . . . . ?
N1 C14B C15 C14 -71.6(8) . . . . ?
N1 C14B C15 N4 25.2(14) . . . . ?
N1 C14B C15 C16 176.6(6) . . . . ?
N1 C2B C3B N2B -24(2) . . . . ?
N1 C2B C3B C4B 161.0(18) . . . . ?
C1 N1 C14 C15 -78.6(4) . . . . ?
C1 N1 C2 C3 82.8(4) . . . . ?
C1 N1 C14B C15 -115.7(11) . . . . ?
C1 N1 C2B C3B 107.7(13) . . . . ?
C14 N1 C2 C3 -157.1(4) . . . . ?
C14 N1 C14B C15 71.8(9) . . . . ?
C14 N1 C2B C3B -154.7(10) . . . . ?
C14 C15 N4 Cu1 11.0(4) . . . . ?
C14 C15 N4 C18 -176.1(3) . . . . ?
C14 C15 C16 C17 175.2(4) . . . . ?
C2 N1 C14 C15 159.9(3) . . . . ?
C2 N1 C14B C15 139.1(6) . . . . ?
C2 N1 C2B C3B -80.2(14) . . . . ?
C2 C3 N2 Cu1 0.9(6) . . . . ?
C2 C3 N2 C6 178.0(5) . . . . ?
C2 C3 C4 C5 -174.0(6) . . . . ?
C3 N2 C6 C5 -4.1(6) . . . . ?
C3 N2 C6 N2B 99(3) . . . . ?
C3 N2 C6 C5B 11.7(14) . . . . ?
C3 N2 C6 C7 160(7) . . . . ?
C3 N2 C6 C7B -175.3(6) . . . . ?
C3 N2 C6 C7C 169.8(12) . . . . ?
C3 C4 C5 C6 -4.8(7) . . . . ?
N2 C3 C4 C5 2.2(7) . . . . ?
N2 C6 C7 N3 12(13) . . . . ?
N2 C6 C7B N3B -22.5(11) . . . . ?
N2 C6 C7C N3C -5(2) . . . . ?
C4 C3 N2 Cu1 -175.8(4) . . . . ?
C4 C3 N2 C6 1.3(6) . . . . ?
C4 C5 C6 N2 5.7(7) . . . . ?
C4 C5 C6 N2B -13.9(11) . . . . ?
C4 C5 C6 C5B -92(4) . . . . ?
C4 C5 C6 C7 -164(5) . . . . ?
C4 C5 C6 C7B 175.6(7) . . . . ?
C4 C5 C6 C7C -169.0(11) . . . . ?
C5 C6 C7 N3 176(6) . . . . ?
C5 C6 C7B N3B 168.8(7) . . . . ?
C5 C6 C7C N3C 168.3(13) . . . . ?
C1B N1 C14 C15 113.1(6) . . . . ?
C1B N1 C2 C3 -106.0(7) . . . . ?
C1B N1 C14B C15 75.8(11) . . . . ?
C1B N1 C2B C3B -80.8(14) . . . . ?
C14B N1 C14 C15 -70.9(9) . . . . ?
C14B N1 C2 C3 174.0(9) . . . . ?
C14B N1 C2B C3B 169.1(13) . . . . ?
C14B C15 N4 Cu1 -18.6(8) . . . . ?
C14B C15 N4 C18 154.3(8) . . . . ?
C14B C15 C16 C17 -152.0(9) . . . . ?
C2B N1 C2 C3 74.8(10) . . . . ?
C2B N1 C14B C15 -175.2(10) . . . . ?
C2B C3B N2B Cu1 24(2) . . . . ?
C2B C3B N2B C6 171.3(15) . . . . ?
C2B C3B C4B C5B 177(2) . . . . ?
C3B N2B C6 N2 -80(3) . . . . ?
C3B N2B C6 C5 2.8(16) . . . . ?
C3B N2B C6 C5B 18(2) . . . . ?
C3B N2B C6 C7 145(5) . . . . ?
C3B N2B C6 C7B 174.9(11) . . . . ?
C3B N2B C6 C7C 157.2(13) . . . . ?
C3B C4B C5B C6 9(2) . . . . ?
N2B C3B C4B C5B 2(2) . . . . ?
N2B C6 C7 N3 34(11) . . . . ?
N2B C6 C7B N3B -1.3(14) . . . . ?
N2B C6 C7C N3C 16(2) . . . . ?
C4B C3B N2B Cu1 -160.6(14) . . . . ?
C4B C3B N2B C6 -13(2) . . . . ?
C4B C5B C6 N2 2(2) . . . . ?
C4B C5B C6 C5 89(4) . . . . ?
C4B C5B C6 N2B -18(2) . . . . ?
C4B C5B C6 C7 -158(5) . . . . ?
C4B C5B C6 C7B -170.3(12) . . . . ?
C4B C5B C6 C7C -160.1(17) . . . . ?
C5B C6 C7 N3 162(7) . . . . ?
C5B C6 C7B N3B 148.7(18) . . . . ?
C5B C6 C7C N3C 151.8(19) . . . . ?
C6 C7 N3 C8 165(5) . . . . ?
C6 C7B N3B C8B -175.0(8) . . . . ?
C6 C7C N3C C8C 178.4(13) . . . . ?
C7 C6 C7B N3B 123(9) . . . . ?
C7 C6 C7C N3C 144(26) . . . . ?
C7 N3 C8 C9 -127(8) . . . . ?
C7 N3 C8 C13 106(8) . . . . ?
N3 C8 C9 C10 -170(5) . . . . ?
N3 C8 C13 C12 -180(5) . . . . ?
C8 C9 C10 C11 -11(7) . . . . ?
C9 C8 C13 C12 56(5) . . . . ?
C9 C10 C11 C12 58(6) . . . . ?
C10 C11 C12 C13 -46(6) . . . . ?
C11 C12 C13 C8 -8(7) . . . . ?
C13 C8 C9 C10 -44(5) . . . . ?
C7B C6 C7 N3 -38(5) . . . . ?
C7B C6 C7C N3C -57(3) . . . . ?
C7B N3B C8B C9B 1.9(11) . . . . ?
C7B N3B C8B C13B 128.9(8) . . . . ?
N3B C8B C9B C10B -178.3(5) . . . . ?
N3B C8B C13B C12B 177.6(6) . . . . ?
C8B C9B C10B C11B -55.3(8) . . . . ?
C9B C8B C13B C12B -56.2(8) . . . . ?
C9B C10B C11B C12B 54.6(9) . . . . ?
C10B C11B C12B C13B -50.7(10) . . . . ?
C11B C12B C13B C8B 52.4(10) . . . . ?
C13B C8B C9B C10B 55.4(8) . . . . ?
C7C C6 C7 N3 -26(18) . . . . ?
C7C C6 C7B N3B 114(4) . . . . ?
C7C N3C C8C C9C -88.3(17) . . . . ?
C7C N3C C8C C13C 142.4(15) . . . . ?
N3C C8C C9C C10C -174.6(10) . . . . ?
N3C C8C C13C C12C 174.4(10) . . . . ?
C8C C9C C10C C11C 50.1(14) . . . . ?
C9C C8C C13C C12C 48.8(15) . . . . ?
C9C C10C C11C C12C -53.6(14) . . . . ?
C10C C11C C12C C13C 51.7(15) . . . . ?
C11C C12C C13C C8C -48.9(15) . . . . ?
C13C C8C C9C C10C -48.5(14) . . . . ?
C15 N4 C18 C17 1.0(4) . . . . ?
C15 N4 C18 C19 178.5(3) . . . . ?
C15 C16 C17 C18 -1.0(4) . . . . ?
N4 C15 C16 C17 1.6(4) . . . . ?
N4 C18 C19 N5 -8.2(5) . . . . ?
C16 C15 N4 Cu1 -174.5(2) . . . . ?
C16 C15 N4 C18 -1.6(4) . . . . ?
C16 C17 C18 N4 0.0(4) . . . . ?
C16 C17 C18 C19 -177.7(3) . . . . ?
C17 C18 C19 N5 168.9(3) . . . . ?
C18 C19 N5 C20 178.4(3) . . . . ?
C18 C19 N5 C20B 178.0(12) . . . . ?
C19 N5 C20 C21 144.0(3) . . . . ?
C19 N5 C20 C25 20.6(6) . . . . ?
C19 N5 C20B C21B -162.8(13) . . . . ?
C19 N5 C20B C25B 78(2) . . . . ?
N5 C20 C21 C22 177.9(3) . . . . ?
N5 C20 C25 C24 176.7(3) . . . . ?
N5 C20B C21B C22B -174(2) . . . . ?
N5 C20B C25B C24B 161(2) . . . . ?
C20 N5 C20B C21B 18(3) . . . . ?
C20 N5 C20B C25B -101(5) . . . . ?
C20 C21 C22 C23 58.9(5) . . . . ?
C21 C20 C25 C24 56.3(5) . . . . ?
C21 C22 C23 C24 -58.6(5) . . . . ?
C22 C23 C24 C25 54.5(5) . . . . ?
C23 C24 C25 C20 -54.0(5) . . . . ?
C25 C20 C21 C22 -57.3(4) . . . . ?
C20B N5 C20 C21 145(4) . . . . ?
C20B N5 C20 C25 22(4) . . . . ?
C20B C21B C22B C23B 56(3) . . . . ?
C21B C20B C25B C24B 50(3) . . . . ?
C21B C22B C23B C24B -62(3) . . . . ?
C22B C23B C24B C25B 60(3) . . . . ?
C23B C24B C25B C20B -56(3) . . . . ?
C25B C20B C21B C22B -50(3) . . . . ?


_vrf_PLAT_411                    
;
PROBLEM: Short H-H distance           
RESPONSE: The H-H distance is part of disordered cyclohexane
;
_database_code_depnum_ccdc_archive 'CCDC 1005079'
#######################################################################
#
#                 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
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cd11e
_audit_creation_date             2014-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H37 Cl2 Fe N5, C6 H6'
_chemical_formula_sum            'C31 H43 Cl2 Fe N5'
_chemical_formula_weight         612.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

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

_cell_length_a                   14.5749(7)
_cell_length_b                   16.7758(9)
_cell_length_c                   12.7588(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.857(2)
_cell_angle_gamma                90
_cell_volume                     3112.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.641
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.8322
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2013/3 (Bruker, 2013)'
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.713
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.278
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47034
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.124
_diffrn_reflns_theta_min         2.386
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5903
_reflns_number_total             6881
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6881
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.196
_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)+(0.0244P)²+7.6214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1216
_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 N(H) groups
2. Uiso/Uaniso restraints and constraints
C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C40B \\sim C41B
\\sim C42B \\sim C43B \\sim C44B \\sim C45B: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Same fragment restrains
{C40, C41, C42, C43, C44, C45}
as
{C40B, C41B, C42B, C43B, C44B, C45B}
4. Others
 Sof(C40B)=Sof(H40B)=Sof(C41B)=Sof(H41B)=Sof(C42B)=Sof(H42B)=Sof(C43B)=
 Sof(H43B)=Sof(C44B)=Sof(H44B)=Sof(C45B)=Sof(H45B)=1-FVAR(1)
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=
 Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C8(H8), C20(H20)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
  C24(H24A,H24B), C25(H25A,H25B)
5.c Me refined with riding coordinates:
 C1(H1A,H1B,H1C)
5.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5A), C7(H7), C16(H16), C17(H17), C19(H19), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C40B(H40B), C41B(H41B), C42B(H42B),
 C43B(H43B), C44B(H44B), C45B(H45B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.74336(3) 0.09410(2) 0.90534(3) 0.01565(11) Uani 1 1 d . . . . .
N1 N 0.74011(17) 0.08257(15) 0.73093(18) 0.0201(5) Uani 1 1 d . . . . .
C1 C 0.7404(2) -0.00511(19) 0.7140(2) 0.0277(7) Uani 1 1 d . . . . .
H1A H 0.6850 -0.0284 0.7409 0.042 Uiso 1 1 calc R . . . .
H1B H 0.7414 -0.0164 0.6387 0.042 Uiso 1 1 calc R . . . .
H1C H 0.7951 -0.0283 0.7512 0.042 Uiso 1 1 calc R . . . .
Cl2 Cl 0.74598(5) 0.20339(4) 1.02936(5) 0.02018(15) Uani 1 1 d . . . . .
N2 N 0.59935(16) 0.10530(14) 0.85852(19) 0.0181(5) Uani 1 1 d . . . . .
C2 C 0.6545(2) 0.1165(2) 0.6811(2) 0.0252(7) Uani 1 1 d . . . . .
H2A H 0.6384 0.0891 0.6135 0.030 Uiso 1 1 calc R . . . .
H2B H 0.6631 0.1739 0.6667 0.030 Uiso 1 1 calc R . . . .
Cl3 Cl 0.74563(5) -0.02596(4) 0.99395(6) 0.02454(17) Uani 1 1 d . . . . .
N3 N 0.55980(17) 0.11303(15) 1.08690(19) 0.0190(5) Uani 1 1 d . . . . .
H3 H 0.612(3) 0.129(2) 1.077(3) 0.028 Uiso 1 1 d R . . . .
C3 C 0.5788(2) 0.10558(16) 0.7536(2) 0.0192(6) Uani 1 1 d . . . . .
N4 N 0.88589(16) 0.10736(14) 0.87340(18) 0.0187(5) Uani 1 1 d . . . . .
C4 C 0.4834(2) 0.09806(17) 0.7281(2) 0.0213(6) Uani 1 1 d . . . . .
H4 H 0.4530 0.0976 0.6598 0.026 Uiso 1 1 calc R . . . .
N5 N 0.93427(17) 0.11353(15) 1.10583(19) 0.0208(5) Uani 1 1 d . . . . .
H5 H 0.882(3) 0.131(2) 1.085(3) 0.031 Uiso 1 1 d R . . . .
C5 C 0.4433(2) 0.09152(17) 0.8224(2) 0.0212(6) Uani 1 1 d . . . . .
H5A H 0.3796 0.0849 0.8319 0.025 Uiso 1 1 calc R . . . .
C6 C 0.51444(19) 0.09642(16) 0.9021(2) 0.0173(5) Uani 1 1 d . . . . .
C7 C 0.50008(19) 0.09697(17) 1.0091(2) 0.0188(6) Uani 1 1 d . . . . .
H7 H 0.4397 0.0841 1.0274 0.023 Uiso 1 1 calc R . . . .
C8 C 0.53620(19) 0.11303(17) 1.1973(2) 0.0186(6) Uani 1 1 d . . . . .
H8 H 0.4994 0.0641 1.2099 0.022 Uiso 1 1 calc R . . . .
C9 C 0.4787(2) 0.18559(19) 1.2212(2) 0.0245(6) Uani 1 1 d . . . . .
H9A H 0.4213 0.1855 1.1751 0.029 Uiso 1 1 calc R . . . .
H9B H 0.5133 0.2347 1.2068 0.029 Uiso 1 1 calc R . . . .
C10 C 0.4552(2) 0.18487(19) 1.3359(3) 0.0264(7) Uani 1 1 d . . . . .
H10A H 0.4195 0.2333 1.3508 0.032 Uiso 1 1 calc R . . . .
H10B H 0.4165 0.1378 1.3488 0.032 Uiso 1 1 calc R . . . .
C11 C 0.5419(2) 0.1821(2) 1.4094(2) 0.0274(7) Uani 1 1 d . . . . .
H11A H 0.5247 0.1783 1.4830 0.033 Uiso 1 1 calc R . . . .
H11B H 0.5773 0.2320 1.4022 0.033 Uiso 1 1 calc R . . . .
C12 C 0.6018(2) 0.1109(2) 1.3843(2) 0.0292(7) Uani 1 1 d . . . . .
H12A H 0.5695 0.0609 1.4007 0.035 Uiso 1 1 calc R . . . .
H12B H 0.6600 0.1129 1.4290 0.035 Uiso 1 1 calc R . . . .
C13 C 0.6236(2) 0.1103(2) 1.2687(2) 0.0253(7) Uani 1 1 d . . . . .
H13A H 0.6625 0.1569 1.2543 0.030 Uiso 1 1 calc R . . . .
H13B H 0.6586 0.0615 1.2538 0.030 Uiso 1 1 calc R . . . .
C14 C 0.8235(2) 0.1178(2) 0.6904(2) 0.0238(6) Uani 1 1 d . . . . .
H14A H 0.8136 0.1753 0.6765 0.029 Uiso 1 1 calc R . . . .
H14B H 0.8370 0.0916 0.6237 0.029 Uiso 1 1 calc R . . . .
C15 C 0.9024(2) 0.10670(17) 0.7698(2) 0.0191(6) Uani 1 1 d . . . . .
C16 C 0.9965(2) 0.09720(18) 0.7538(2) 0.0223(6) Uani 1 1 d . . . . .
H16 H 1.0239 0.0954 0.6883 0.027 Uiso 1 1 calc R . . . .
C17 C 1.0409(2) 0.09108(18) 0.8530(2) 0.0226(6) Uani 1 1 d . . . . .
H17 H 1.1050 0.0837 0.8692 0.027 Uiso 1 1 calc R . . . .
C18 C 0.97248(19) 0.09800(17) 0.9248(2) 0.0194(6) Uani 1 1 d . . . . .
C19 C 0.9912(2) 0.09801(17) 1.0341(2) 0.0207(6) Uani 1 1 d . . . . .
H19 H 1.0525 0.0852 1.0585 0.025 Uiso 1 1 calc R . . . .
C20 C 0.9608(2) 0.11215(18) 1.2191(2) 0.0207(6) Uani 1 1 d . . . . .
H20 H 1.0065 0.0683 1.2330 0.025 Uiso 1 1 calc R . . . .
C21 C 0.8780(2) 0.0948(2) 1.2799(3) 0.0359(8) Uani 1 1 d . . . . .
H21A H 0.8516 0.0426 1.2579 0.043 Uiso 1 1 calc R . . . .
H21B H 0.8306 0.1361 1.2643 0.043 Uiso 1 1 calc R . . . .
C22 C 0.9045(3) 0.0935(3) 1.3981(3) 0.0449(10) Uani 1 1 d . . . . .
H22A H 0.8485 0.0857 1.4366 0.054 Uiso 1 1 calc R . . . .
H22B H 0.9462 0.0479 1.4145 0.054 Uiso 1 1 calc R . . . .
C23 C 0.9519(3) 0.1702(2) 1.4353(3) 0.0372(8) Uani 1 1 d . . . . .
H23A H 0.9079 0.2151 1.4276 0.045 Uiso 1 1 calc R . . . .
H23B H 0.9724 0.1654 1.5106 0.045 Uiso 1 1 calc R . . . .
C24 C 1.0340(3) 0.1871(2) 1.3721(3) 0.0366(8) Uani 1 1 d . . . . .
H24A H 1.0808 0.1449 1.3856 0.044 Uiso 1 1 calc R . . . .
H24B H 1.0619 0.2387 1.3946 0.044 Uiso 1 1 calc R . . . .
C25 C 1.0056(3) 0.1903(2) 1.2540(3) 0.0329(8) Uani 1 1 d . . . . .
H25A H 0.9619 0.2348 1.2395 0.040 Uiso 1 1 calc R . . . .
H25B H 1.0604 0.2000 1.2140 0.040 Uiso 1 1 calc R . . . .
C40 C 0.2248(5) 0.2983(4) 1.2100(5) 0.0448(15) Uani 0.767(8) 1 d . . P A 1
H40 H 0.2118 0.2872 1.2805 0.054 Uiso 0.767(8) 1 calc R . P A 1
C41 C 0.2311(6) 0.3745(4) 1.1801(6) 0.0462(16) Uani 0.767(8) 1 d . . P A 1
H41 H 0.2225 0.4168 1.2279 0.055 Uiso 0.767(8) 1 calc R . P A 1
C42 C 0.2501(6) 0.3894(4) 1.0804(6) 0.0400(15) Uani 0.767(8) 1 d . . P A 1
H42 H 0.2545 0.4432 1.0582 0.048 Uiso 0.767(8) 1 calc R . P A 1
C43 C 0.2630(4) 0.3312(4) 1.0110(4) 0.0350(12) Uani 0.767(8) 1 d . . P A 1
H43 H 0.2768 0.3449 0.9415 0.042 Uiso 0.767(8) 1 calc R . P A 1
C44 C 0.2568(4) 0.2511(4) 1.0383(5) 0.0375(13) Uani 0.767(8) 1 d . . P A 1
H44 H 0.2660 0.2105 0.9882 0.045 Uiso 0.767(8) 1 calc R . P A 1
C45 C 0.2372(3) 0.2318(3) 1.1390(6) 0.0403(13) Uani 0.767(8) 1 d . . P A 1
H45 H 0.2319 0.1780 1.1611 0.048 Uiso 0.767(8) 1 calc R . P A 1
C40B C 0.2315(18) 0.2706(15) 1.1980(15) 0.045(3) Uani 0.233(8) 1 d . . P A 2
H40B H 0.2368 0.2353 1.2563 0.054 Uiso 0.233(8) 1 calc R . P A 2
C41B C 0.229(2) 0.3504(15) 1.1990(17) 0.047(3) Uani 0.233(8) 1 d . . P A 2
H41B H 0.2188 0.3772 1.2628 0.056 Uiso 0.233(8) 1 calc R . P A 2
C42B C 0.240(2) 0.3934(13) 1.1122(18) 0.039(3) Uani 0.233(8) 1 d . . P A 2
H42B H 0.2143 0.4453 1.1092 0.047 Uiso 0.233(8) 1 calc R . P A 2
C43B C 0.2853(12) 0.3698(12) 1.0291(14) 0.033(3) Uani 0.233(8) 1 d . . P A 2
H43B H 0.3160 0.4045 0.9842 0.040 Uiso 0.233(8) 1 calc R . P A 2
C44B C 0.2805(14) 0.2872(12) 1.0178(14) 0.040(3) Uani 0.233(8) 1 d . . P A 2
H44B H 0.3129 0.2586 0.9676 0.047 Uiso 0.233(8) 1 calc R . P A 2
C45B C 0.2242(12) 0.2507(11) 1.0866(17) 0.040(3) Uani 0.233(8) 1 d . . P A 2
H45B H 0.1803 0.2123 1.0609 0.048 Uiso 0.233(8) 1 calc R . 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
Fe1 N1 2.231(2) . ?
Fe1 Cl2 2.4204(8) . ?
Fe1 N2 2.152(2) . ?
Fe1 Cl3 2.3089(8) . ?
Fe1 N4 2.155(2) . ?
N1 C1 1.487(4) . ?
N1 C2 1.476(4) . ?
N1 C14 1.475(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N2 C3 1.352(4) . ?
N2 C6 1.398(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.498(4) . ?
N3 H3 0.82(4) . ?
N3 C7 1.304(4) . ?
N3 C8 1.472(4) . ?
C3 C4 1.413(4) . ?
N4 C15 1.359(4) . ?
N4 C18 1.391(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(4) . ?
N5 H5 0.84(4) . ?
N5 C19 1.303(4) . ?
N5 C20 1.471(4) . ?
C5 H5A 0.9500 . ?
C5 C6 1.404(4) . ?
C6 C7 1.396(4) . ?
C7 H7 0.9500 . ?
C8 H8 1.0000 . ?
C8 C9 1.521(4) . ?
C8 C13 1.516(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.526(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.522(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.527(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.530(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.493(4) . ?
C15 C16 1.409(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.404(4) . ?
C18 C19 1.403(4) . ?
C19 H19 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.506(4) . ?
C20 C25 1.518(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.531(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.521(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.514(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.537(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C40 H40 0.9500 . ?
C40 C41 1.339(8) . ?
C40 C45 1.456(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.343(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.339(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.392(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.374(8) . ?
C45 H45 0.9500 . ?
C40B H40B 0.9500 . ?
C40B C41B 1.339(12) . ?
C40B C45B 1.458(11) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.342(12) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.342(12) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.395(12) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.385(12) . ?
C45B H45B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 Cl2 135.73(7) . . ?
N1 Fe1 Cl3 114.29(7) . . ?
N2 Fe1 N1 77.04(9) . . ?
N2 Fe1 Cl2 95.03(7) . . ?
N2 Fe1 Cl3 101.17(7) . . ?
N2 Fe1 N4 150.84(9) . . ?
Cl3 Fe1 Cl2 109.97(3) . . ?
N4 Fe1 N1 77.08(9) . . ?
N4 Fe1 Cl2 94.15(7) . . ?
N4 Fe1 Cl3 101.56(7) . . ?
C1 N1 Fe1 103.34(17) . . ?
C2 N1 Fe1 110.92(18) . . ?
C2 N1 C1 109.2(2) . . ?
C14 N1 Fe1 110.60(17) . . ?
C14 N1 C1 109.6(2) . . ?
C14 N1 C2 112.8(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 N2 Fe1 114.98(19) . . ?
C3 N2 C6 104.5(2) . . ?
C6 N2 Fe1 138.89(19) . . ?
N1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
N1 C2 C3 108.8(2) . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
C7 N3 H3 122(3) . . ?
C7 N3 C8 122.8(2) . . ?
C8 N3 H3 115(3) . . ?
N2 C3 C2 119.3(2) . . ?
N2 C3 C4 112.2(3) . . ?
C4 C3 C2 128.5(3) . . ?
C15 N4 Fe1 114.79(19) . . ?
C15 N4 C18 104.0(2) . . ?
C18 N4 Fe1 138.99(19) . . ?
C3 C4 H4 127.0 . . ?
C5 C4 C3 105.9(3) . . ?
C5 C4 H4 127.0 . . ?
C19 N5 H5 117(3) . . ?
C19 N5 C20 123.3(3) . . ?
C20 N5 H5 119(3) . . ?
C4 C5 H5A 126.5 . . ?
C4 C5 C6 107.0(3) . . ?
C6 C5 H5A 126.5 . . ?
N2 C6 C5 110.4(2) . . ?
C7 C6 N2 125.7(3) . . ?
C7 C6 C5 123.8(3) . . ?
N3 C7 C6 127.6(3) . . ?
N3 C7 H7 116.2 . . ?
C6 C7 H7 116.2 . . ?
N3 C8 H8 108.5 . . ?
N3 C8 C9 111.1(2) . . ?
N3 C8 C13 109.5(2) . . ?
C9 C8 H8 108.5 . . ?
C13 C8 H8 108.5 . . ?
C13 C8 C9 110.8(2) . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C8 C9 C10 110.4(2) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.2(3) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.9(3) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C11 C12 C13 111.4(3) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C8 C13 C12 111.0(3) . . ?
C8 C13 H13A 109.4 . . ?
C8 C13 H13B 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N1 C14 H14A 109.9 . . ?
N1 C14 H14B 109.9 . . ?
N1 C14 C15 109.1(2) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
N4 C15 C14 118.7(3) . . ?
N4 C15 C16 112.4(3) . . ?
C16 C15 C14 129.0(3) . . ?
C15 C16 H16 127.0 . . ?
C17 C16 C15 106.0(3) . . ?
C17 C16 H16 127.0 . . ?
C16 C17 H17 126.8 . . ?
C16 C17 C18 106.3(3) . . ?
C18 C17 H17 126.8 . . ?
N4 C18 C17 111.3(3) . . ?
N4 C18 C19 125.3(3) . . ?
C19 C18 C17 123.3(3) . . ?
N5 C19 C18 127.4(3) . . ?
N5 C19 H19 116.3 . . ?
C18 C19 H19 116.3 . . ?
N5 C20 H20 108.3 . . ?
N5 C20 C21 110.0(2) . . ?
N5 C20 C25 110.7(2) . . ?
C21 C20 H20 108.3 . . ?
C21 C20 C25 111.1(3) . . ?
C25 C20 H20 108.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 C22 110.6(3) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 112.0(3) . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 C22 110.5(3) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C23 C24 C25 111.0(3) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C20 C25 C24 109.9(3) . . ?
C20 C25 H25A 109.7 . . ?
C20 C25 H25B 109.7 . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C41 C40 H40 118.7 . . ?
C41 C40 C45 122.7(6) . . ?
C45 C40 H40 118.7 . . ?
C40 C41 H41 121.0 . . ?
C40 C41 C42 118.1(6) . . ?
C42 C41 H41 121.0 . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.5(6) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.6(5) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.9(5) . . ?
C45 C44 H44 120.6 . . ?
C40 C45 H45 121.8 . . ?
C44 C45 C40 116.3(6) . . ?
C44 C45 H45 121.8 . . ?
C41B C40B H40B 128.1 . . ?
C41B C40B C45B 103.8(15) . . ?
C45B C40B H40B 128.1 . . ?
C40B C41B H41B 119.2 . . ?
C40B C41B C42B 121.6(18) . . ?
C42B C41B H41B 119.2 . . ?
C41B C42B H42B 117.0 . . ?
C43B C42B C41B 126.0(19) . . ?
C43B C42B H42B 117.0 . . ?
C42B C43B H43B 124.7 . . ?
C42B C43B C44B 110.6(15) . . ?
C44B C43B H43B 124.7 . . ?
C43B C44B H44B 123.2 . . ?
C45B C44B C43B 113.7(14) . . ?
C45B C44B H44B 123.2 . . ?
C40B C45B H45B 119.7 . . ?
C44B C45B C40B 120.6(15) . . ?
C44B C45B H45B 119.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 Cl2 0.82(4) 2.43(4) 3.235(3) 166(3) .
N5 H5 Cl2 0.84(4) 2.39(4) 3.224(3) 170(3) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C2 C3 -31.5(3) . . . . ?
Fe1 N1 C14 C15 32.6(3) . . . . ?
Fe1 N2 C3 C2 -13.4(3) . . . . ?
Fe1 N2 C3 C4 168.96(19) . . . . ?
Fe1 N2 C6 C5 -163.8(2) . . . . ?
Fe1 N2 C6 C7 19.7(5) . . . . ?
Fe1 N4 C15 C14 15.2(3) . . . . ?
Fe1 N4 C15 C16 -166.43(19) . . . . ?
Fe1 N4 C18 C17 160.6(2) . . . . ?
Fe1 N4 C18 C19 -21.4(5) . . . . ?
N1 C2 C3 N2 30.6(4) . . . . ?
N1 C2 C3 C4 -152.2(3) . . . . ?
N1 C14 C15 N4 -32.6(4) . . . . ?
N1 C14 C15 C16 149.3(3) . . . . ?
C1 N1 C2 C3 81.8(3) . . . . ?
C1 N1 C14 C15 -80.7(3) . . . . ?
N2 C3 C4 C5 -1.0(3) . . . . ?
N2 C6 C7 N3 7.0(5) . . . . ?
C2 N1 C14 C15 157.5(2) . . . . ?
C2 C3 C4 C5 -178.4(3) . . . . ?
N3 C8 C9 C10 -179.7(2) . . . . ?
N3 C8 C13 C12 179.6(3) . . . . ?
C3 N2 C6 C5 -0.1(3) . . . . ?
C3 N2 C6 C7 -176.5(3) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
N4 C15 C16 C17 0.4(3) . . . . ?
N4 C18 C19 N5 -6.6(5) . . . . ?
C4 C5 C6 N2 -0.5(3) . . . . ?
C4 C5 C6 C7 176.0(3) . . . . ?
N5 C20 C21 C22 -179.8(3) . . . . ?
N5 C20 C25 C24 -179.2(3) . . . . ?
C5 C6 C7 N3 -169.0(3) . . . . ?
C6 N2 C3 C2 178.3(3) . . . . ?
C6 N2 C3 C4 0.7(3) . . . . ?
C7 N3 C8 C9 -73.3(3) . . . . ?
C7 N3 C8 C13 163.9(3) . . . . ?
C8 N3 C7 C6 179.0(3) . . . . ?
C8 C9 C10 C11 57.3(3) . . . . ?
C9 C8 C13 C12 56.7(3) . . . . ?
C9 C10 C11 C12 -55.6(4) . . . . ?
C10 C11 C12 C13 54.3(4) . . . . ?
C11 C12 C13 C8 -55.0(4) . . . . ?
C13 C8 C9 C10 -57.8(3) . . . . ?
C14 N1 C2 C3 -156.1(2) . . . . ?
C14 C15 C16 C17 178.6(3) . . . . ?
C15 N4 C18 C17 -0.5(3) . . . . ?
C15 N4 C18 C19 177.5(3) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 N4 0.7(3) . . . . ?
C16 C17 C18 C19 -177.3(3) . . . . ?
C17 C18 C19 N5 171.1(3) . . . . ?
C18 N4 C15 C14 -178.4(3) . . . . ?
C18 N4 C15 C16 0.0(3) . . . . ?
C19 N5 C20 C21 -154.0(3) . . . . ?
C19 N5 C20 C25 82.8(4) . . . . ?
C20 N5 C19 C18 -179.9(3) . . . . ?
C20 C21 C22 C23 55.1(5) . . . . ?
C21 C20 C25 C24 58.2(4) . . . . ?
C21 C22 C23 C24 -54.7(4) . . . . ?
C22 C23 C24 C25 56.0(4) . . . . ?
C23 C24 C25 C20 -57.9(4) . . . . ?
C25 C20 C21 C22 -56.8(4) . . . . ?
C40 C41 C42 C43 -0.3(12) . . . . ?
C41 C40 C45 C44 0.6(10) . . . . ?
C41 C42 C43 C44 0.5(11) . . . . ?
C42 C43 C44 C45 -0.2(9) . . . . ?
C43 C44 C45 C40 -0.4(8) . . . . ?
C45 C40 C41 C42 -0.3(11) . . . . ?
C40B C41B C42B C43B -25(5) . . . . ?
C41B C40B C45B C44B 50(3) . . . . ?
C41B C42B C43B C44B 29(4) . . . . ?
C42B C43B C44B C45B 6(3) . . . . ?
C43B C44B C45B C40B -47(3) . . . . ?
C45B C40B C41B C42B -14(4) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 1005080'
#######################################################################
#
#                 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_cd28gsa

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H85.34 Cu2 F12 N10 O12 S4'
_chemical_formula_weight         1694.10

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7580(8)
_cell_length_b                   13.0076(14)
_cell_length_c                   14.4725(19)
_cell_angle_alpha                101.478(4)
_cell_angle_beta                 101.608(4)
_cell_angle_gamma                114.634(3)
_cell_volume                     1868.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             877
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_process_details   'SHELXTL/XPREP V2013/3 (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95721
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         28.34
_reflns_number_total             9309
_reflns_number_gt                7827
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 V2013.10-0 (Bruker, 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2013/3, SADABS V2012/1, TWINABS V2012/1 
(Bruker, 2012 & 2013) 
;
_computing_structure_solution    'SHELX-2013-4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELX-2013-4 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELX-2013-4 (Sheldrick, 2013)'
_computing_publication_material  'XCIF V2013-1 (Bruker, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0777P)²+3.0400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9309
_refine_ls_number_parameters     875
_refine_ls_number_restraints     1528
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1629
_refine_ls_wR_factor_gt          0.1527
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.11048(4) 0.19556(4) 0.34640(3) 0.03879(14) Uani 1 1 d D . .
N1 N 1.2343(3) 0.1594(3) 0.43673(19) 0.0371(6) Uani 1 1 d D A .
N2 N 1.0616(3) 0.2291(3) 0.4647(2) 0.0476(8) Uani 1 1 d D A .
N4 N 1.1841(3) 0.1464(3) 0.2487(2) 0.0413(7) Uani 1 1 d . A .
C1 C 1.3592(5) 0.2861(4) 0.4828(4) 0.0347(12) Uani 0.613(6) 1 d PD A 1
H1A H 1.4291 0.2820 0.5294 0.052 Uiso 0.613(6) 1 calc PR A 1
H1B H 1.3359 0.3430 0.5183 0.052 Uiso 0.613(6) 1 calc PR A 1
H1C H 1.3905 0.3124 0.4295 0.052 Uiso 0.613(6) 1 calc PR A 1
C2 C 1.1886(6) 0.1304(6) 0.5193(4) 0.0344(11) Uani 0.613(6) 1 d PDU A 1
H2A H 1.2649 0.1608 0.5799 0.041 Uiso 0.613(6) 1 calc PR A 1
H2B H 1.1367 0.0429 0.5029 0.041 Uiso 0.613(6) 1 calc PR A 1
C3 C 1.1051(7) 0.1876(7) 0.5364(4) 0.0336(13) Uani 0.613(6) 1 d PDU A 1
C4 C 1.0665(8) 0.2153(7) 0.6192(5) 0.0423(17) Uani 0.613(6) 1 d PDU A 1
H4 H 1.0857 0.1975 0.6792 0.051 Uiso 0.613(6) 1 calc PR A 1
C14 C 1.2736(6) 0.0826(5) 0.3792(4) 0.0316(11) Uani 0.613(6) 1 d PDU A 1
H14A H 1.2106 -0.0024 0.3654 0.038 Uiso 0.613(6) 1 calc PR A 1
H14B H 1.3628 0.0981 0.4159 0.038 Uiso 0.613(6) 1 calc PR A 1
C1B C 1.1302(8) 0.0239(6) 0.4107(7) 0.043(2) Uani 0.387(6) 1 d PDU A 2
H1D H 1.1695 -0.0145 0.4484 0.064 Uiso 0.387(6) 1 calc PR A 2
H1E H 1.1043 -0.0165 0.3393 0.064 Uiso 0.387(6) 1 calc PR A 2
H1F H 1.0521 0.0187 0.4283 0.064 Uiso 0.387(6) 1 calc PR A 2
C2B C 1.2525(9) 0.2056(9) 0.5417(5) 0.0379(18) Uani 0.387(6) 1 d PDU A 2
H2C H 1.3396 0.2775 0.5748 0.045 Uiso 0.387(6) 1 calc PR A 2
H2D H 1.2483 0.1449 0.5745 0.045 Uiso 0.387(6) 1 calc PR A 2
C3B C 1.1455(10) 0.2359(10) 0.5489(6) 0.035(2) Uani 0.387(6) 1 d PDU A 2
C4B C 1.1046(10) 0.2591(11) 0.6313(8) 0.040(2) Uani 0.387(6) 1 d PDU A 2
H4B H 1.1435 0.2637 0.6973 0.048 Uiso 0.387(6) 1 calc PR A 2
C14B C 1.3350(8) 0.1501(10) 0.3964(5) 0.0386(19) Uani 0.387(6) 1 d PDU A 2
H14C H 1.3561 0.0894 0.4152 0.046 Uiso 0.387(6) 1 calc PR A 2
H14D H 1.4168 0.2276 0.4210 0.046 Uiso 0.387(6) 1 calc PR A 2
C5 C 0.9944(4) 0.2740(4) 0.5964(3) 0.0560(10) Uani 1 1 d D . .
H5 H 0.9587 0.3076 0.6393 0.067 Uiso 1 1 calc R A 1
C6 C 0.9842(3) 0.2743(3) 0.4978(3) 0.0415(8) Uani 1 1 d D A .
C7 C 0.9062(7) 0.3182(7) 0.4584(5) 0.0341(16) Uani 0.567(6) 1 d PDU A 1
H7 H 0.8616 0.3445 0.4974 0.041 Uiso 0.567(6) 1 calc PR A 1
N3 N 0.8911(5) 0.3249(4) 0.3695(4) 0.0331(11) Uani 0.567(6) 1 d PDU A 1
H3 H 0.9247 0.2925 0.3312 0.040 Uiso 0.567(6) 1 calc PR A 1
C8 C 0.8194(6) 0.3850(5) 0.3297(5) 0.0363(12) Uani 0.567(6) 1 d PDU A 1
H8 H 0.8671 0.4710 0.3711 0.044 Uiso 0.567(6) 1 calc PR A 1
C9 C 0.6803(7) 0.3303(7) 0.3350(6) 0.0448(14) Uani 0.567(6) 1 d PDU A 1
H9A H 0.6831 0.3387 0.4051 0.054 Uiso 0.567(6) 1 calc PR A 1
H9B H 0.6326 0.2442 0.2967 0.054 Uiso 0.567(6) 1 calc PR A 1
C10 C 0.6084(10) 0.3930(9) 0.2924(7) 0.0572(19) Uani 0.567(6) 1 d PDU A 1
H10A H 0.5167 0.3556 0.2943 0.069 Uiso 0.567(6) 1 calc PR A 1
H10B H 0.6529 0.4777 0.3340 0.069 Uiso 0.567(6) 1 calc PR A 1
C11 C 0.6061(10) 0.3859(14) 0.1859(8) 0.058(2) Uani 0.567(6) 1 d PDU A 1
H11A H 0.5634 0.4313 0.1620 0.070 Uiso 0.567(6) 1 calc PR A 1
H11B H 0.5529 0.3016 0.1428 0.070 Uiso 0.567(6) 1 calc PR A 1
C12 C 0.7454(10) 0.4359(12) 0.1774(8) 0.053(2) Uani 0.567(6) 1 d PDU A 1
H12A H 0.7943 0.5232 0.2113 0.064 Uiso 0.567(6) 1 calc PR A 1
H12B H 0.7397 0.4215 0.1064 0.064 Uiso 0.567(6) 1 calc PR A 1
C13 C 0.8207(7) 0.3771(7) 0.2245(6) 0.0425(13) Uani 0.567(6) 1 d PDU A 1
H13A H 0.7799 0.2923 0.1840 0.051 Uiso 0.567(6) 1 calc PR A 1
H13B H 0.9132 0.4170 0.2247 0.051 Uiso 0.567(6) 1 calc PR A 1
C7B C 0.9216(9) 0.3142(9) 0.4266(7) 0.034(2) Uani 0.433(6) 1 d PDU A 2
H7B H 0.9334 0.2995 0.3632 0.041 Uiso 0.433(6) 1 calc PR A 2
N3B N 0.8504(6) 0.3681(6) 0.4391(5) 0.0340(14) Uani 0.433(6) 1 d PDU A 2
H3B H 0.8435 0.3840 0.4992 0.041 Uiso 0.433(6) 1 calc PR A 2
C8B C 0.7805(7) 0.4060(7) 0.3689(6) 0.0388(16) Uani 0.433(6) 1 d PDU A 2
H8B H 0.8104 0.4925 0.4009 0.047 Uiso 0.433(6) 1 calc PR A 2
C9B C 0.6339(9) 0.3386(9) 0.3528(7) 0.0462(18) Uani 0.433(6) 1 d PDU A 2
H9C H 0.6175 0.3534 0.4174 0.055 Uiso 0.433(6) 1 calc PR A 2
H9D H 0.6021 0.2520 0.3249 0.055 Uiso 0.433(6) 1 calc PR A 2
C10B C 0.5578(11) 0.3774(12) 0.2822(9) 0.054(2) Uani 0.433(6) 1 d PDU A 2
H10C H 0.5817 0.4616 0.3140 0.064 Uiso 0.433(6) 1 calc PR A 2
H10D H 0.4620 0.3281 0.2691 0.064 Uiso 0.433(6) 1 calc PR A 2
C11B C 0.5873(12) 0.3652(17) 0.1842(9) 0.054(3) Uani 0.433(6) 1 d PDU A 2
H11C H 0.5397 0.3948 0.1414 0.064 Uiso 0.433(6) 1 calc PR A 2
H11D H 0.5557 0.2800 0.1491 0.064 Uiso 0.433(6) 1 calc PR A 2
C12B C 0.7363(13) 0.4365(15) 0.2022(10) 0.053(3) Uani 0.433(6) 1 d PDU A 2
H12C H 0.7669 0.5225 0.2324 0.063 Uiso 0.433(6) 1 calc PR A 2
H12D H 0.7544 0.4249 0.1380 0.063 Uiso 0.433(6) 1 calc PR A 2
C13B C 0.8115(8) 0.3940(8) 0.2723(8) 0.0416(17) Uani 0.433(6) 1 d PDU A 2
H13C H 0.7860 0.3096 0.2397 0.050 Uiso 0.433(6) 1 calc PR A 2
H13D H 0.9077 0.4423 0.2860 0.050 Uiso 0.433(6) 1 calc PR A 2
C15 C 1.2729(4) 0.1125(4) 0.2827(3) 0.0499(10) Uani 1 1 d D . .
C16 C 1.3305(4) 0.0897(4) 0.2112(3) 0.0467(8) Uani 1 1 d . A .
H16 H 1.3965 0.0652 0.2180 0.056 Uiso 1 1 calc R . .
C17 C 1.2731(4) 0.1098(3) 0.1291(3) 0.0425(8) Uani 1 1 d . . .
H17 H 1.2916 0.1013 0.0679 0.051 Uiso 1 1 calc R A .
C18 C 1.1816(3) 0.1452(3) 0.1526(2) 0.0359(7) Uani 1 1 d D A .
C19 C 1.0903(5) 0.1762(5) 0.1005(3) 0.0295(10) Uani 0.673(5) 1 d PDU A 1
H19 H 1.0395 0.1983 0.1356 0.035 Uiso 0.673(5) 1 calc PR A 1
N5 N 1.0713(4) 0.1766(4) 0.0091(3) 0.0346(9) Uani 0.673(5) 1 d PDU A 1
H5A H 1.1256 0.1644 -0.0198 0.042 Uiso 0.673(5) 1 calc PR A 1
C20 C 0.9674(7) 0.1955(7) -0.0534(5) 0.0542(14) Uani 0.673(5) 1 d PDU A 1
H20 H 0.9120 0.1218 -0.1123 0.065 Uiso 0.673(5) 1 calc PR A 1
C21 C 0.8760(6) 0.2112(6) 0.0046(4) 0.0452(12) Uani 0.673(5) 1 d PDU A 1
H21A H 0.8318 0.1391 0.0235 0.054 Uiso 0.673(5) 1 calc PR A 1
H21B H 0.9290 0.2801 0.0662 0.054 Uiso 0.673(5) 1 calc PR A 1
C22 C 0.7735(8) 0.2315(9) -0.0587(6) 0.0694(17) Uani 0.673(5) 1 d PDU A 1
H22A H 0.7127 0.1576 -0.1149 0.083 Uiso 0.673(5) 1 calc PR A 1
H22B H 0.7209 0.2486 -0.0183 0.083 Uiso 0.673(5) 1 calc PR A 1
C23 C 0.8306(10) 0.3298(8) -0.0980(7) 0.083(2) Uani 0.673(5) 1 d PDU A 1
H23A H 0.8815 0.4060 -0.0425 0.099 Uiso 0.673(5) 1 calc PR A 1
H23B H 0.7589 0.3345 -0.1434 0.099 Uiso 0.673(5) 1 calc PR A 1
C24 C 0.9194(9) 0.3124(9) -0.1532(6) 0.077(2) Uani 0.673(5) 1 d PDU A 1
H24A H 0.9629 0.3835 -0.1737 0.093 Uiso 0.673(5) 1 calc PR A 1
H24B H 0.8657 0.2427 -0.2142 0.093 Uiso 0.673(5) 1 calc PR A 1
C25 C 1.0260(8) 0.2925(7) -0.0900(6) 0.0679(17) Uani 0.673(5) 1 d PDU A 1
H25A H 1.0780 0.2755 -0.1310 0.082 Uiso 0.673(5) 1 calc PR A 1
H25B H 1.0869 0.3659 -0.0333 0.082 Uiso 0.673(5) 1 calc PR A 1
C19B C 1.1274(13) 0.1727(12) 0.0760(8) 0.048(3) Uani 0.327(5) 1 d PDU A 2
N5B N 1.0458(11) 0.2115(11) 0.0827(7) 0.057(2) Uani 0.327(5) 1 d PDU A 2
H5B H 1.0157 0.2133 0.1336 0.069 Uiso 0.327(5) 1 calc PR A 2
C20B C 1.0011(14) 0.2559(14) -0.0037(9) 0.067(3) Uani 0.327(5) 1 d PDU A 2
H20B H 1.0758 0.3378 0.0121 0.081 Uiso 0.327(5) 1 calc PR A 2
C21B C 0.9719(13) 0.1983(13) -0.1149(9) 0.061(3) Uani 0.327(5) 1 d PDU A 2
H21C H 1.0564 0.2212 -0.1293 0.073 Uiso 0.327(5) 1 calc PR A 2
H21D H 0.9256 0.1104 -0.1312 0.073 Uiso 0.327(5) 1 calc PR A 2
C22B C 0.8882(15) 0.2349(16) -0.1802(10) 0.069(3) Uani 0.327(5) 1 d PDU A 2
H22C H 0.9455 0.3162 -0.1803 0.082 Uiso 0.327(5) 1 calc PR A 2
H22D H 0.8548 0.1806 -0.2491 0.082 Uiso 0.327(5) 1 calc PR A 2
C23B C 0.7751(13) 0.2346(12) -0.1516(8) 0.058(2) Uani 0.327(5) 1 d PDU A 2
H23C H 0.7090 0.1517 -0.1618 0.069 Uiso 0.327(5) 1 calc PR A 2
H23D H 0.7328 0.2684 -0.1938 0.069 Uiso 0.327(5) 1 calc PR A 2
C24B C 0.8214(16) 0.3082(15) -0.0434(9) 0.058(2) Uani 0.327(5) 1 d PDU A 2
H24C H 0.8733 0.3933 -0.0370 0.069 Uiso 0.327(5) 1 calc PR A 2
H24D H 0.7430 0.2988 -0.0231 0.069 Uiso 0.327(5) 1 calc PR A 2
C25B C 0.9041(17) 0.2767(19) 0.0274(10) 0.076(3) Uani 0.327(5) 1 d PDU A 2
H25C H 0.9486 0.3422 0.0915 0.091 Uiso 0.327(5) 1 calc PR A 2
H25D H 0.8444 0.2042 0.0398 0.091 Uiso 0.327(5) 1 calc PR A 2
O1 O 1.1269(3) 0.3530(2) 0.3051(3) 0.0300(7) Uani 0.785(3) 1 d PDU B 1
S1 S 1.22748(13) 0.47862(9) 0.35420(10) 0.0335(3) Uani 0.785(3) 1 d PDU B 1
O2 O 1.1679(7) 0.5561(5) 0.3665(5) 0.0560(16) Uani 0.785(3) 1 d PDU B 1
O3 O 1.3368(4) 0.4978(4) 0.4330(3) 0.0728(13) Uani 0.785(3) 1 d PDU B 1
C26 C 1.2986(5) 0.5134(4) 0.2568(3) 0.0469(10) Uani 0.785(3) 1 d PDU B 1
F1 F 1.3940(7) 0.6303(4) 0.2942(5) 0.0686(19) Uani 0.785(3) 1 d PDU B 1
F2 F 1.3688(5) 0.4532(5) 0.2468(4) 0.0847(16) Uani 0.785(3) 1 d PDU B 1
F3 F 1.2064(4) 0.4919(4) 0.1763(2) 0.0810(12) Uani 0.785(3) 1 d PDU B 1
O1B O 1.1520(14) 0.3701(8) 0.3385(9) 0.034(3) Uani 0.215(3) 1 d PDU B 2
S1B S 1.1809(4) 0.4717(3) 0.3040(4) 0.0337(10) Uani 0.215(3) 1 d PDU B 2
O2B O 1.1156(14) 0.4404(13) 0.1992(7) 0.067(4) Uani 0.215(3) 1 d PDU B 2
O3B O 1.192(2) 0.5721(14) 0.3745(14) 0.044(5) Uani 0.215(3) 1 d PDU B 2
C26B C 1.3482(8) 0.5201(10) 0.2993(8) 0.051(3) Uani 0.215(3) 1 d PDU B 2
F1B F 1.3834(16) 0.6207(10) 0.2729(13) 0.032(3) Uani 0.215(3) 1 d PDU B 2
F2B F 1.3276(10) 0.4378(9) 0.2115(7) 0.032(2) Uani 0.215(3) 1 d PDU B 2
F3B F 1.4230(13) 0.5344(15) 0.3863(10) 0.100(5) Uani 0.215(3) 1 d PDU B 2
O4 O 0.9101(7) 0.1214(8) 0.2461(9) 0.031(2) Uani 0.61(3) 1 d PDU B 1
S2 S 0.8173(7) -0.0057(7) 0.2040(5) 0.0312(10) Uani 0.61(3) 1 d PDU B 1
O5 O 0.8227(10) -0.0609(11) 0.1105(7) 0.049(2) Uani 0.61(3) 1 d PDU B 1
O6 O 0.8070(11) -0.0694(10) 0.2737(9) 0.061(2) Uani 0.61(3) 1 d PDU B 1
C27 C 0.6591(6) -0.0066(7) 0.1675(6) 0.047(2) Uani 0.61(3) 1 d PDU B 1
F4 F 0.6571(9) 0.0566(11) 0.1052(10) 0.071(2) Uani 0.61(3) 1 d PDU B 1
F5 F 0.6361(10) 0.0432(12) 0.2468(7) 0.073(3) Uani 0.61(3) 1 d PDU B 1
F6 F 0.5619(8) -0.1171(7) 0.1213(11) 0.071(3) Uani 0.61(3) 1 d PDU B 1
O4B O 0.9134(10) 0.1173(11) 0.2387(14) 0.031(3) Uani 0.39(3) 1 d PDU B 2
S2B S 0.8168(9) -0.0072(9) 0.2149(9) 0.0273(13) Uani 0.39(3) 1 d PDU B 2
O5B O 0.8210(14) -0.0857(13) 0.1329(13) 0.044(3) Uani 0.39(3) 1 d PDU B 2
O6B O 0.8022(15) -0.0451(15) 0.2998(11) 0.047(3) Uani 0.39(3) 1 d PDU B 2
C27B C 0.6595(10) -0.0106(11) 0.1674(9) 0.058(4) Uani 0.39(3) 1 d PDU B 2
F4B F 0.6519(14) 0.0201(17) 0.0840(9) 0.061(3) Uani 0.39(3) 1 d PDU B 2
F5B F 0.6476(15) 0.0718(13) 0.2315(11) 0.062(3) Uani 0.39(3) 1 d PDU B 2
F6B F 0.5624(13) -0.1175(11) 0.1536(14) 0.067(3) Uani 0.39(3) 1 d PDU B 2
C30 C 0.4001(3) 0.9447(3) 0.5375(3) 0.0446(8) Uani 1 1 d . . .
H30 H 0.3316 0.9069 0.5637 0.053 Uiso 1 1 calc R . .
C31 C 0.4015(3) 0.8845(3) 0.4492(3) 0.0446(8) Uani 1 1 d . . .
H31 H 0.3338 0.8051 0.4140 0.053 Uiso 1 1 calc R . .
C32 C 0.5014(4) 0.9392(3) 0.4111(3) 0.0441(8) Uani 1 1 d . . .
H32 H 0.5027 0.8973 0.3498 0.053 Uiso 1 1 calc R . .
C40 C 0.374(3) 0.482(2) 0.010(3) 0.086(5) Uani 0.369(4) 1 d PGU C -1
H40 H 0.2900 0.4640 0.0164 0.104 Uiso 0.369(4) 1 calc PR C -1
C41 C 0.482(3) 0.594(2) 0.064(3) 0.068(4) Uani 0.369(4) 1 d PGU C -1
H41 H 0.4713 0.6509 0.1083 0.082 Uiso 0.369(4) 1 calc PR C -1
C42 C 0.606(2) 0.621(2) 0.054(2) 0.053(3) Uani 0.369(4) 1 d PGU C -1
H42 H 0.6793 0.6965 0.0916 0.064 Uiso 0.369(4) 1 calc PR C -1
C43 C 0.622(2) 0.537(2) -0.010(2) 0.060(3) Uani 0.369(4) 1 d PGU C -1
H43 H 0.7060 0.5552 -0.0170 0.072 Uiso 0.369(4) 1 calc PR C -1
C44 C 0.514(2) 0.426(2) -0.065(2) 0.061(3) Uani 0.369(4) 1 d PGU C -1
H44 H 0.5247 0.3683 -0.1088 0.073 Uiso 0.369(4) 1 calc PR C -1
C45 C 0.390(2) 0.399(2) -0.055(3) 0.068(4) Uani 0.369(4) 1 d PGU C -1
H45 H 0.3167 0.3227 -0.0921 0.082 Uiso 0.369(4) 1 calc PR C -1
C40B C 0.297(2) 0.362(3) -0.044(2) 0.082(5) Uani 0.131(4) 1 d PGU C -2
H40B H 0.2158 0.3331 -0.0290 0.099 Uiso 0.131(4) 1 calc PR C -2
C41B C 0.410(3) 0.459(3) 0.0254(18) 0.078(5) Uani 0.131(4) 1 d PGU C -2
H41B H 0.4060 0.4977 0.0872 0.094 Uiso 0.131(4) 1 calc PR C -2
C42B C 0.528(2) 0.501(2) 0.0041(19) 0.066(4) Uani 0.131(4) 1 d PGU C -2
H42B H 0.6050 0.5681 0.0513 0.079 Uiso 0.131(4) 1 calc PR C -2
C43B C 0.533(2) 0.445(2) -0.086(2) 0.068(5) Uani 0.131(4) 1 d PGU C -2
H43B H 0.6138 0.4739 -0.1007 0.082 Uiso 0.131(4) 1 calc PR C -2
C44B C 0.420(3) 0.348(2) -0.1551(17) 0.057(4) Uani 0.131(4) 1 d PGU C -2
H44B H 0.4235 0.3093 -0.2168 0.068 Uiso 0.131(4) 1 calc PR C -2
C45B C 0.302(2) 0.306(2) -0.1338(19) 0.086(6) Uani 0.131(4) 1 d PGU C -2
H45B H 0.2245 0.2389 -0.1810 0.103 Uiso 0.131(4) 1 calc PR C -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
Cu1 N4 1.937(3) . ?
Cu1 N2 1.939(3) . ?
Cu1 N1 2.025(2) . ?
Cu1 O1B 2.147(7) . ?
Cu1 O4 2.182(5) . ?
Cu1 O4B 2.187(7) . ?
Cu1 O1 2.189(3) . ?
N1 C2B 1.453(6) . ?
N1 C14 1.454(5) . ?
N1 C14B 1.458(6) . ?
N1 C2 1.459(5) . ?
N1 C1 1.571(5) . ?
N1 C1B 1.581(7) . ?
N2 C3B 1.366(8) . ?
N2 C3 1.367(6) . ?
N2 C6 1.383(4) . ?
N4 C15 1.338(4) . ?
N4 C18 1.383(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.488(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.398(7) . ?
C4 C5 1.393(7) . ?
C4 H4 0.9500 . ?
C14 C15 1.523(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C1B H1D 0.9800 . ?
C1B H1E 0.9800 . ?
C1B H1F 0.9800 . ?
C2B C3B 1.483(9) . ?
C2B H2C 0.9900 . ?
C2B H2D 0.9900 . ?
C3B C4B 1.398(9) . ?
C4B C5 1.399(9) . ?
C4B H4B 0.9500 . ?
C14B C15 1.542(8) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C5 C6 1.408(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.359(7) . ?
C6 C7B 1.448(8) . ?
C7 N3 1.289(7) . ?
C7 H7 0.9500 . ?
N3 C8 1.479(7) . ?
N3 H3 0.8800 . ?
C8 C13 1.508(9) . ?
C8 C9 1.513(9) . ?
C8 H8 1.0000 . ?
C9 C10 1.526(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.520(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.532(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.538(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C7B N3B 1.314(7) . ?
C7B H7B 0.9500 . ?
N3B C8B 1.467(8) . ?
N3B H3B 0.8800 . ?
C8B C13B 1.510(10) . ?
C8B C9B 1.514(10) . ?
C8B H8B 1.0000 . ?
C9B C10B 1.520(10) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B C11B 1.521(10) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.537(10) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.545(9) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C15 C16 1.394(5) . ?
C16 C17 1.373(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.408(5) . ?
C17 H17 0.9500 . ?
C18 C19B 1.351(9) . ?
C18 C19 1.427(6) . ?
C19 N5 1.299(5) . ?
C19 H19 0.9500 . ?
N5 C20 1.504(6) . ?
N5 H5A 0.8800 . ?
C20 C25 1.426(10) . ?
C20 C21 1.543(8) . ?
C20 H20 1.0000 . ?
C21 C22 1.509(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.462(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.496(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.542(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C19B N5B 1.267(10) . ?
N5B C20B 1.565(10) . ?
N5B H5B 0.8800 . ?
C20B C25B 1.412(13) . ?
C20B C21B 1.534(12) . ?
C20B H20B 1.0000 . ?
C21B C22B 1.511(12) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.469(13) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.514(13) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.503(12) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
O1 S1 1.471(3) . ?
S1 O3 1.430(4) . ?
S1 O2 1.451(5) . ?
S1 C26 1.818(4) . ?
C26 F3 1.311(5) . ?
C26 F2 1.363(5) . ?
C26 F1 1.367(6) . ?
O1B S1B 1.438(7) . ?
S1B O3B 1.429(8) . ?
S1B O2B 1.442(8) . ?
S1B C26B 1.819(8) . ?
C26B F3B 1.311(9) . ?
C26B F1B 1.357(9) . ?
C26B F2B 1.392(9) . ?
O4 S2 1.457(5) . ?
S2 O6 1.421(6) . ?
S2 O5 1.427(5) . ?
S2 C27 1.823(5) . ?
C27 F6 1.326(6) . ?
C27 F5 1.336(6) . ?
C27 F4 1.339(7) . ?
O4B S2B 1.456(7) . ?
S2B O6B 1.427(7) . ?
S2B O5B 1.427(7) . ?
S2B C27B 1.817(7) . ?
C27B F6B 1.324(8) . ?
C27B F4B 1.342(8) . ?
C27B F5B 1.346(8) . ?
C30 C31 1.366(6) . ?
C30 C32 1.387(5) 2_676 ?
C30 H30 0.9500 . ?
C31 C32 1.382(6) . ?
C31 H31 0.9500 . ?
C32 C30 1.387(5) 2_676 ?
C32 H32 0.9500 . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C40B C41B 1.3900 . ?
C40B C45B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.3900 . ?
C43B H43B 0.9500 . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9500 . ?
C45B H45B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N2 165.06(12) . . ?
N4 Cu1 N1 82.79(11) . . ?
N2 Cu1 N1 82.46(11) . . ?
N4 Cu1 O1B 100.7(4) . . ?
N2 Cu1 O1B 89.7(4) . . ?
N1 Cu1 O1B 124.9(4) . . ?
N4 Cu1 O4 97.1(4) . . ?
N2 Cu1 O4 93.5(4) . . ?
N1 Cu1 O4 144.4(3) . . ?
O1B Cu1 O4 90.3(4) . . ?
N4 Cu1 O4B 93.7(6) . . ?
N2 Cu1 O4B 96.8(7) . . ?
N1 Cu1 O4B 144.0(4) . . ?
O1B Cu1 O4B 91.0(5) . . ?
O4 Cu1 O4B 3.4(10) . . ?
N4 Cu1 O1 94.43(13) . . ?
N2 Cu1 O1 97.66(14) . . ?
N1 Cu1 O1 134.97(12) . . ?
O1B Cu1 O1 12.2(3) . . ?
O4 Cu1 O1 80.6(3) . . ?
O4B Cu1 O1 80.9(4) . . ?
C2B N1 C14 135.1(4) . . ?
C2B N1 C14B 125.3(5) . . ?
C14 N1 C14B 32.6(4) . . ?
C2B N1 C2 35.5(4) . . ?
C14 N1 C2 119.5(4) . . ?
C14B N1 C2 134.6(4) . . ?
C2B N1 C1 70.9(5) . . ?
C14 N1 C1 106.3(4) . . ?
C14B N1 C1 74.0(5) . . ?
C2 N1 C1 106.1(4) . . ?
C2B N1 C1B 101.6(6) . . ?
C14 N1 C1B 69.6(4) . . ?
C14B N1 C1B 101.9(6) . . ?
C2 N1 C1B 66.2(4) . . ?
C1 N1 C1B 165.2(4) . . ?
C2B N1 Cu1 113.5(3) . . ?
C14 N1 Cu1 111.0(2) . . ?
C14B N1 Cu1 113.1(3) . . ?
C2 N1 Cu1 111.5(2) . . ?
C1 N1 Cu1 100.4(2) . . ?
C1B N1 Cu1 94.3(3) . . ?
C3B N2 C3 24.1(4) . . ?
C3B N2 C6 105.1(5) . . ?
C3 N2 C6 106.7(3) . . ?
C3B N2 Cu1 113.7(4) . . ?
C3 N2 Cu1 113.7(3) . . ?
C6 N2 Cu1 139.3(2) . . ?
C15 N4 C18 106.7(3) . . ?
C15 N4 Cu1 114.6(2) . . ?
C18 N4 Cu1 138.3(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 107.7(4) . . ?
N1 C2 H2A 110.2 . . ?
C3 C2 H2A 110.2 . . ?
N1 C2 H2B 110.2 . . ?
C3 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
N2 C3 C4 110.4(5) . . ?
N2 C3 C2 118.5(4) . . ?
C4 C3 C2 130.9(5) . . ?
C5 C4 C3 106.4(5) . . ?
C5 C4 H4 126.8 . . ?
C3 C4 H4 126.8 . . ?
N1 C14 C15 105.9(3) . . ?
N1 C14 H14A 110.6 . . ?
C15 C14 H14A 110.6 . . ?
N1 C14 H14B 110.6 . . ?
C15 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
N1 C1B H1D 109.5 . . ?
N1 C1B H1E 109.5 . . ?
H1D C1B H1E 109.5 . . ?
N1 C1B H1F 109.5 . . ?
H1D C1B H1F 109.5 . . ?
H1E C1B H1F 109.5 . . ?
N1 C2B C3B 107.7(6) . . ?
N1 C2B H2C 110.2 . . ?
C3B C2B H2C 110.2 . . ?
N1 C2B H2D 110.2 . . ?
C3B C2B H2D 110.2 . . ?
H2C C2B H2D 108.5 . . ?
N2 C3B C4B 111.1(7) . . ?
N2 C3B C2B 119.7(7) . . ?
C4B C3B C2B 128.8(7) . . ?
C3B C4B C5 105.6(7) . . ?
C3B C4B H4B 127.2 . . ?
C5 C4B H4B 127.2 . . ?
N1 C14B C15 104.7(5) . . ?
N1 C14B H14C 110.8 . . ?
C15 C14B H14C 110.8 . . ?
N1 C14B H14D 110.8 . . ?
C15 C14B H14D 110.8 . . ?
H14C C14B H14D 108.9 . . ?
C4 C5 C4B 21.5(5) . . ?
C4 C5 C6 107.3(4) . . ?
C4B C5 C6 106.5(5) . . ?
C4 C5 H5 126.4 . . ?
C4B C5 H5 123.0 . . ?
C6 C5 H5 126.4 . . ?
C7 C6 N2 135.3(4) . . ?
C7 C6 C5 116.0(4) . . ?
N2 C6 C5 108.7(3) . . ?
C7 C6 C7B 21.4(3) . . ?
N2 C6 C7B 113.9(4) . . ?
C5 C6 C7B 137.3(4) . . ?
N3 C7 C6 121.6(5) . . ?
N3 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 N3 C8 122.3(5) . . ?
C7 N3 H3 118.9 . . ?
C8 N3 H3 118.9 . . ?
N3 C8 C13 108.6(5) . . ?
N3 C8 C9 110.7(5) . . ?
C13 C8 C9 111.9(5) . . ?
N3 C8 H8 108.5 . . ?
C13 C8 H8 108.5 . . ?
C9 C8 H8 108.5 . . ?
C8 C9 C10 109.5(6) . . ?
C8 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C9 111.5(7) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 111.7(7) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 110.9(8) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C8 C13 C12 111.6(6) . . ?
C8 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C8 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N3B C7B C6 127.9(8) . . ?
N3B C7B H7B 116.1 . . ?
C6 C7B H7B 116.1 . . ?
C7B N3B C8B 130.2(7) . . ?
C7B N3B H3B 114.9 . . ?
C8B N3B H3B 114.9 . . ?
N3B C8B C13B 112.9(6) . . ?
N3B C8B C9B 109.2(6) . . ?
C13B C8B C9B 112.2(7) . . ?
N3B C8B H8B 107.4 . . ?
C13B C8B H8B 107.4 . . ?
C9B C8B H8B 107.4 . . ?
C8B C9B C10B 110.9(7) . . ?
C8B C9B H9C 109.5 . . ?
C10B C9B H9C 109.5 . . ?
C8B C9B H9D 109.5 . . ?
C10B C9B H9D 109.5 . . ?
H9C C9B H9D 108.0 . . ?
C9B C10B C11B 111.7(9) . . ?
C9B C10B H10C 109.3 . . ?
C11B C10B H10C 109.3 . . ?
C9B C10B H10D 109.3 . . ?
C11B C10B H10D 109.3 . . ?
H10C C10B H10D 107.9 . . ?
C10B C11B C12B 110.6(9) . . ?
C10B C11B H11C 109.5 . . ?
C12B C11B H11C 109.5 . . ?
C10B C11B H11D 109.5 . . ?
C12B C11B H11D 109.5 . . ?
H11C C11B H11D 108.1 . . ?
C11B C12B C13B 109.7(9) . . ?
C11B C12B H12C 109.7 . . ?
C13B C12B H12C 109.7 . . ?
C11B C12B H12D 109.7 . . ?
C13B C12B H12D 109.7 . . ?
H12C C12B H12D 108.2 . . ?
C8B C13B C12B 110.5(8) . . ?
C8B C13B H13C 109.6 . . ?
C12B C13B H13C 109.6 . . ?
C8B C13B H13D 109.6 . . ?
C12B C13B H13D 109.6 . . ?
H13C C13B H13D 108.1 . . ?
N4 C15 C16 111.1(3) . . ?
N4 C15 C14 116.3(3) . . ?
C16 C15 C14 131.3(3) . . ?
N4 C15 C14B 117.6(4) . . ?
C16 C15 C14B 126.4(4) . . ?
C14 C15 C14B 30.9(4) . . ?
C17 C16 C15 106.5(3) . . ?
C17 C16 H16 126.8 . . ?
C15 C16 H16 126.8 . . ?
C16 C17 C18 107.1(3) . . ?
C16 C17 H17 126.4 . . ?
C18 C17 H17 126.4 . . ?
C19B C18 N4 141.7(6) . . ?
C19B C18 C17 109.6(6) . . ?
N4 C18 C17 108.5(3) . . ?
C19B C18 C19 25.8(5) . . ?
N4 C18 C19 116.4(3) . . ?
C17 C18 C19 135.1(3) . . ?
N5 C19 C18 125.1(4) . . ?
N5 C19 H19 117.4 . . ?
C18 C19 H19 117.4 . . ?
C19 N5 C20 127.8(4) . . ?
C19 N5 H5A 116.1 . . ?
C20 N5 H5A 116.1 . . ?
C25 C20 N5 111.0(6) . . ?
C25 C20 C21 112.4(6) . . ?
N5 C20 C21 110.8(5) . . ?
C25 C20 H20 107.5 . . ?
N5 C20 H20 107.5 . . ?
C21 C20 H20 107.5 . . ?
C22 C21 C20 110.2(5) . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C21 113.1(7) . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 110.8(7) . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C25 112.4(6) . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C20 C25 C24 110.9(6) . . ?
C20 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
N5B C19B C18 120.3(10) . . ?
C19B N5B C20B 116.9(9) . . ?
C19B N5B H5B 121.5 . . ?
C20B N5B H5B 121.5 . . ?
C25B C20B C21B 118.6(10) . . ?
C25B C20B N5B 97.9(9) . . ?
C21B C20B N5B 126.3(10) . . ?
C25B C20B H20B 103.8 . . ?
C21B C20B H20B 103.8 . . ?
N5B C20B H20B 103.8 . . ?
C22B C21B C20B 112.6(9) . . ?
C22B C21B H21C 109.1 . . ?
C20B C21B H21C 109.1 . . ?
C22B C21B H21D 109.1 . . ?
C20B C21B H21D 109.1 . . ?
H21C C21B H21D 107.8 . . ?
C23B C22B C21B 115.9(10) . . ?
C23B C22B H22C 108.3 . . ?
C21B C22B H22C 108.3 . . ?
C23B C22B H22D 108.3 . . ?
C21B C22B H22D 108.3 . . ?
H22C C22B H22D 107.4 . . ?
C22B C23B C24B 109.7(10) . . ?
C22B C23B H23C 109.7 . . ?
C24B C23B H23C 109.7 . . ?
C22B C23B H23D 109.7 . . ?
C24B C23B H23D 109.7 . . ?
H23C C23B H23D 108.2 . . ?
C25B C24B C23B 115.0(10) . . ?
C25B C24B H24C 108.5 . . ?
C23B C24B H24C 108.5 . . ?
C25B C24B H24D 108.5 . . ?
C23B C24B H24D 108.5 . . ?
H24C C24B H24D 107.5 . . ?
C20B C25B C24B 116.2(11) . . ?
C20B C25B H25C 108.2 . . ?
C24B C25B H25C 108.2 . . ?
C20B C25B H25D 108.2 . . ?
C24B C25B H25D 108.2 . . ?
H25C C25B H25D 107.4 . . ?
S1 O1 Cu1 129.1(2) . . ?
O3 S1 O2 119.9(4) . . ?
O3 S1 O1 114.7(2) . . ?
O2 S1 O1 111.5(3) . . ?
O3 S1 C26 103.6(3) . . ?
O2 S1 C26 102.3(3) . . ?
O1 S1 C26 101.8(2) . . ?
F3 C26 F2 116.3(5) . . ?
F3 C26 F1 112.7(5) . . ?
F2 C26 F1 103.3(5) . . ?
F3 C26 S1 110.3(3) . . ?
F2 C26 S1 106.6(4) . . ?
F1 C26 S1 107.0(4) . . ?
S1B O1B Cu1 162.6(9) . . ?
O3B S1B O1B 113.2(10) . . ?
O3B S1B O2B 121.1(10) . . ?
O1B S1B O2B 113.4(8) . . ?
O3B S1B C26B 103.7(9) . . ?
O1B S1B C26B 104.2(7) . . ?
O2B S1B C26B 97.8(7) . . ?
F3B C26B F1B 114.4(11) . . ?
F3B C26B F2B 123.3(11) . . ?
F1B C26B F2B 101.0(9) . . ?
F3B C26B S1B 108.0(9) . . ?
F1B C26B S1B 106.6(9) . . ?
F2B C26B S1B 101.9(7) . . ?
S2 O4 Cu1 124.2(5) . . ?
O6 S2 O5 116.9(6) . . ?
O6 S2 O4 114.7(6) . . ?
O5 S2 O4 113.8(6) . . ?
O6 S2 C27 104.8(5) . . ?
O5 S2 C27 101.8(5) . . ?
O4 S2 C27 102.3(5) . . ?
F6 C27 F5 109.9(7) . . ?
F6 C27 F4 107.5(7) . . ?
F5 C27 F4 106.6(7) . . ?
F6 C27 S2 110.6(5) . . ?
F5 C27 S2 110.8(6) . . ?
F4 C27 S2 111.4(5) . . ?
S2B O4B Cu1 121.9(8) . . ?
O6B S2B O5B 117.7(8) . . ?
O6B S2B O4B 114.2(9) . . ?
O5B S2B O4B 113.7(9) . . ?
O6B S2B C27B 101.4(7) . . ?
O5B S2B C27B 103.4(7) . . ?
O4B S2B C27B 103.8(6) . . ?
F6B C27B F4B 112.3(9) . . ?
F6B C27B F5B 109.0(10) . . ?
F4B C27B F5B 104.4(9) . . ?
F6B C27B S2B 109.2(8) . . ?
F4B C27B S2B 110.8(8) . . ?
F5B C27B S2B 111.0(8) . . ?
C31 C30 C32 120.2(4) . 2_676 ?
C31 C30 H30 119.9 . . ?
C32 C30 H30 119.9 2_676 . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C30 119.8(4) . 2_676 ?
C31 C32 H32 120.1 . . ?
C30 C32 H32 120.1 2_676 . ?
C41 C40 C45 120.0 . . ?
C41 C40 H40 120.0 . . ?
C45 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C40 120.0 . . ?
C44 C45 H45 120.0 . . ?
C40 C45 H45 120.0 . . ?
C41B C40B C45B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C45B C40B H40B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C41B C42B C43B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C44B C43B C42B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C45B C44B C43B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C44B C45B C40B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C40B C45B H45B 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.074
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 1005081'
#######################################################################
#
#                 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_cd71eas-sr

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H45 Cu F6 N7 O6 S2'
_chemical_formula_weight         925.46

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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                   17.8920(14)
_cell_length_b                   14.2547(11)
_cell_length_c                   18.0808(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.851(3)
_cell_angle_gamma                90.00
_cell_volume                     4605.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1916
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8134
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_process_details   'SHELXTL/XPREP V2013/3 (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            168657
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         26.45
_reflns_number_total             9472
_reflns_number_gt                8791
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 V2013.10-0 (Bruker, 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2013/3, SADABS V2012/1, TWINABS V2012/1 
(Bruker, 2012 & 2013) 
;
_computing_structure_solution    'SHELX-2013-4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELX-2013-4 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELX-2013-4 (Sheldrick, 2013)'
_computing_publication_material  'XCIF V2013-1 (Bruker, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0504P)²+2.8281P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9472
_refine_ls_number_parameters     594
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.314225(11) 0.850151(13) 0.118095(11) 0.01581(7) Uani 1 1 d . . .
N1 N 0.42109(8) 0.92441(10) 0.16833(8) 0.0211(3) Uani 1 1 d . . .
N2 N 0.37053(8) 0.73841(10) 0.15539(8) 0.0180(3) Uani 1 1 d . . .
N3 N 0.26802(8) 0.51908(11) 0.12464(9) 0.0222(3) Uani 1 1 d . . .
H3 H 0.2985(13) 0.4744(17) 0.1476(13) 0.033 Uiso 1 1 d . . .
N4 N 0.28245(8) 0.87838(10) 0.21846(8) 0.0181(3) Uani 1 1 d . . .
N5 N 0.12574(8) 0.73887(11) 0.27753(8) 0.0210(3) Uani 1 1 d . . .
H5 H 0.1252(13) 0.7478(17) 0.3196(14) 0.032 Uiso 1 1 d . . .
N6 N 0.25665(8) 0.96001(10) 0.07301(8) 0.0188(3) Uani 1 1 d . . .
N7 N 0.33493(8) 0.83007(10) 0.01130(8) 0.0199(3) Uani 1 1 d . . .
C1 C 0.46487(11) 0.97750(14) 0.11555(12) 0.0306(4) Uani 1 1 d . . .
H1A H 0.5083 1.0061 0.1419 0.046 Uiso 1 1 calc R . .
H1B H 0.4335 1.0268 0.0924 0.046 Uiso 1 1 calc R . .
H1C H 0.4819 0.9350 0.0773 0.046 Uiso 1 1 calc R . .
C2 C 0.46708(10) 0.84952(13) 0.20538(12) 0.0272(4) Uani 1 1 d . . .
H2A H 0.4703 0.8614 0.2594 0.033 Uiso 1 1 calc R . .
H2B H 0.5184 0.8524 0.1875 0.033 Uiso 1 1 calc R . .
C3 C 0.43612(9) 0.75328(12) 0.19153(10) 0.0211(4) Uani 1 1 d . . .
C4 C 0.46824(10) 0.66764(13) 0.21655(12) 0.0284(4) Uani 1 1 d . . .
H4A H 0.5150 0.6598 0.2430 0.034 Uiso 1 1 calc R . .
C5 C 0.41862(10) 0.59776(13) 0.19514(11) 0.0269(4) Uani 1 1 d . . .
H5A H 0.4244 0.5325 0.2043 0.032 Uiso 1 1 calc R . .
C6 C 0.35757(10) 0.64196(12) 0.15703(10) 0.0199(3) Uani 1 1 d . . .
C7 C 0.29142(10) 0.60633(12) 0.12419(9) 0.0198(3) Uani 1 1 d . . .
H7A H 0.2596 0.6502 0.0986 0.024 Uiso 1 1 calc R . .
C8 C 0.19938(10) 0.48991(12) 0.08210(10) 0.0223(4) Uani 1 1 d . . .
H8A H 0.1598 0.5380 0.0894 0.027 Uiso 1 1 calc R . .
C9 C 0.21398(13) 0.48554(15) 0.00039(11) 0.0356(5) Uani 1 1 d . . .
H9A H 0.2553 0.4410 -0.0073 0.043 Uiso 1 1 calc R . .
H9B H 0.2298 0.5482 -0.0165 0.043 Uiso 1 1 calc R . .
C10 C 0.14469(15) 0.45458(16) -0.04552(11) 0.0405(5) Uani 1 1 d . . .
H10A H 0.1051 0.5027 -0.0425 0.049 Uiso 1 1 calc R . .
H10B H 0.1571 0.4484 -0.0981 0.049 Uiso 1 1 calc R . .
C11 C 0.11602(13) 0.36120(14) -0.01770(11) 0.0329(5) Uani 1 1 d . . .
H11A H 0.0690 0.3446 -0.0458 0.039 Uiso 1 1 calc R . .
H11B H 0.1533 0.3116 -0.0264 0.039 Uiso 1 1 calc R . .
C12 C 0.10179(12) 0.36556(15) 0.06417(11) 0.0321(4) Uani 1 1 d . . .
H12A H 0.0858 0.3030 0.0811 0.039 Uiso 1 1 calc R . .
H12B H 0.0607 0.4104 0.0721 0.039 Uiso 1 1 calc R . .
C13 C 0.17164(11) 0.39610(14) 0.10989(10) 0.0281(4) Uani 1 1 d . . .
H13A H 0.1598 0.4017 0.1626 0.034 Uiso 1 1 calc R . .
H13B H 0.2113 0.3482 0.1061 0.034 Uiso 1 1 calc R . .
C14 C 0.38853(10) 0.98704(13) 0.22277(10) 0.0238(4) Uani 1 1 d . . .
H14A H 0.3707 1.0453 0.1979 0.029 Uiso 1 1 calc R . .
H14B H 0.4273 1.0043 0.2613 0.029 Uiso 1 1 calc R . .
C15 C 0.32439(10) 0.93964(12) 0.25821(10) 0.0215(4) Uani 1 1 d . . .
C16 C 0.29732(11) 0.95068(14) 0.32930(10) 0.0281(4) Uani 1 1 d . . .
H16A H 0.3173 0.9906 0.3675 0.034 Uiso 1 1 calc R . .
C17 C 0.23586(11) 0.89219(13) 0.33301(10) 0.0260(4) Uani 1 1 d . . .
H17A H 0.2055 0.8841 0.3742 0.031 Uiso 1 1 calc R . .
C18 C 0.22717(10) 0.84701(12) 0.26396(9) 0.0187(3) Uani 1 1 d . . .
C19 C 0.17531(9) 0.77997(12) 0.23824(9) 0.0179(3) Uani 1 1 d . . .
H19A H 0.1762 0.7628 0.1875 0.021 Uiso 1 1 calc R . .
C20 C 0.07222(10) 0.66834(13) 0.24907(9) 0.0204(3) Uani 1 1 d . . .
H20A H 0.0739 0.6664 0.1939 0.024 Uiso 1 1 calc R . .
C21 C -0.00659(10) 0.69496(14) 0.26913(11) 0.0277(4) Uani 1 1 d . . .
H21A H -0.0205 0.7559 0.2461 0.033 Uiso 1 1 calc R . .
H21B H -0.0082 0.7019 0.3235 0.033 Uiso 1 1 calc R . .
C22 C -0.06236(11) 0.61976(18) 0.24222(12) 0.0380(5) Uani 1 1 d . . .
H22A H -0.1129 0.6367 0.2578 0.046 Uiso 1 1 calc R . .
H22B H -0.0641 0.6174 0.1874 0.046 Uiso 1 1 calc R . .
C23 C -0.04133(12) 0.52409(17) 0.27275(14) 0.0404(5) Uani 1 1 d . . .
H23A H -0.0770 0.4767 0.2520 0.049 Uiso 1 1 calc R . .
H23B H -0.0447 0.5244 0.3272 0.049 Uiso 1 1 calc R . .
C24 C 0.03771(13) 0.49775(16) 0.25342(15) 0.0445(6) Uani 1 1 d . . .
H24A H 0.0395 0.4903 0.1991 0.053 Uiso 1 1 calc R . .
H24B H 0.0514 0.4369 0.2767 0.053 Uiso 1 1 calc R . .
C25 C 0.09407(11) 0.57212(13) 0.27983(12) 0.0301(4) Uani 1 1 d . . .
H25A H 0.1443 0.5551 0.2636 0.036 Uiso 1 1 calc R . .
H25B H 0.0965 0.5745 0.3346 0.036 Uiso 1 1 calc R . .
C30 C 0.21914(10) 1.02574(13) 0.10960(10) 0.0236(4) Uani 1 1 d . . .
H30A H 0.2189 1.0224 0.1621 0.028 Uiso 1 1 calc R . .
C31 C 0.18111(11) 1.09781(13) 0.07349(12) 0.0287(4) Uani 1 1 d . . .
H31A H 0.1555 1.1437 0.1007 0.034 Uiso 1 1 calc R . .
C32 C 0.18083(11) 1.10221(14) -0.00270(12) 0.0302(4) Uani 1 1 d . . .
H32A H 0.1549 1.1513 -0.0286 0.036 Uiso 1 1 calc R . .
C33 C 0.21863(10) 1.03467(13) -0.04110(11) 0.0268(4) Uani 1 1 d . . .
H33A H 0.2187 1.0363 -0.0936 0.032 Uiso 1 1 calc R . .
C34 C 0.25645(9) 0.96450(12) -0.00129(10) 0.0200(3) Uani 1 1 d . . .
C35 C 0.29935(9) 0.88971(12) -0.03662(10) 0.0204(3) Uani 1 1 d . . .
C36 C 0.30311(11) 0.87966(14) -0.11271(10) 0.0280(4) Uani 1 1 d . . .
H36A H 0.2773 0.9219 -0.1456 0.034 Uiso 1 1 calc R . .
C37 C 0.34513(12) 0.80714(15) -0.13978(11) 0.0326(4) Uani 1 1 d . . .
H37A H 0.3477 0.7980 -0.1916 0.039 Uiso 1 1 calc R . .
C38 C 0.38332(13) 0.74810(15) -0.09071(12) 0.0345(5) Uani 1 1 d . . .
H38A H 0.4136 0.6990 -0.1083 0.041 Uiso 1 1 calc R . .
C39 C 0.37687(11) 0.76152(13) -0.01563(11) 0.0277(4) Uani 1 1 d . . .
H39A H 0.4031 0.7207 0.0181 0.033 Uiso 1 1 calc R . .
S1 S 0.11279(3) 0.74584(3) 0.01057(2) 0.02551(11) Uani 1 1 d . . .
O1 O 0.1766(4) 0.7664(9) 0.0631(6) 0.0232(18) Uani 0.47(2) 1 d PD A 1
O2 O 0.0776(4) 0.6661(3) 0.0124(9) 0.044(3) Uani 0.47(2) 1 d PD A 1
O3 O 0.1370(4) 0.7799(10) -0.0665(2) 0.042(2) Uani 0.47(2) 1 d PD A 1
O1B O 0.1788(4) 0.7662(8) 0.0508(7) 0.035(2) Uani 0.53(2) 1 d PD A 2
O2B O 0.0704(3) 0.6657(3) 0.0484(5) 0.0309(12) Uani 0.53(2) 1 d PD A 2
O3B O 0.1105(6) 0.7341(8) -0.06503(19) 0.045(2) Uani 0.53(2) 1 d PD A 2
C26 C 0.04933(10) 0.84123(12) 0.02868(10) 0.0255(4) Uani 1 1 d D A .
F1 F -0.0086(5) 0.8403(11) -0.0208(6) 0.0333(18) Uani 0.46(3) 1 d PD A 1
F2 F 0.0764(4) 0.9275(4) 0.0319(7) 0.0369(15) Uani 0.46(3) 1 d PD A 1
F3 F 0.0215(3) 0.8236(9) 0.0945(3) 0.040(2) Uani 0.46(3) 1 d PD A 1
F1B F -0.0175(5) 0.8328(9) -0.0059(8) 0.044(2) Uani 0.54(3) 1 d PD A 2
F2B F 0.0801(3) 0.9188(5) 0.0016(10) 0.049(2) Uani 0.54(3) 1 d PD A 2
F3B F 0.0400(10) 0.8549(10) 0.0998(3) 0.072(3) Uani 0.54(3) 1 d PD A 2
S2 S 0.30880(3) 1.13009(3) -0.21292(3) 0.02614(11) Uani 1 1 d . . .
O4 O 0.23787(8) 1.08282(12) -0.21293(8) 0.0391(4) Uani 1 1 d . . .
O5 O 0.35580(8) 1.11900(11) -0.14688(9) 0.0372(3) Uani 1 1 d . . .
O6 O 0.34646(8) 1.12176(10) -0.28147(8) 0.0323(3) Uani 1 1 d . . .
C27 C 0.28335(12) 1.25430(16) -0.21117(12) 0.0346(5) Uani 1 1 d . . .
F4 F 0.24229(9) 1.27848(10) -0.27189(8) 0.0512(4) Uani 1 1 d . . .
F5 F 0.34399(8) 1.30839(9) -0.20760(9) 0.0518(4) Uani 1 1 d . . .
F6 F 0.24375(8) 1.27415(11) -0.15292(8) 0.0539(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 1.9700(14) . ?
Cu1 N2 1.9847(14) . ?
Cu1 N7 2.0047(15) . ?
Cu1 N6 2.0235(14) . ?
Cu1 N1 2.3299(15) . ?
N1 C14 1.470(2) . ?
N1 C1 1.474(2) . ?
N1 C2 1.487(2) . ?
N2 C3 1.332(2) . ?
N2 C6 1.395(2) . ?
N3 C7 1.312(2) . ?
N3 C8 1.476(2) . ?
N3 H3 0.92(2) . ?
N4 C15 1.337(2) . ?
N4 C18 1.391(2) . ?
N5 C19 1.303(2) . ?
N5 C20 1.464(2) . ?
N5 H5 0.77(3) . ?
N6 C34 1.345(2) . ?
N6 C30 1.345(2) . ?
N7 C39 1.338(2) . ?
N7 C35 1.351(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.496(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.414(2) . ?
C4 C5 1.377(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.411(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.393(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.514(3) . ?
C8 C13 1.520(3) . ?
C8 H8A 1.0000 . ?
C9 C10 1.523(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.521(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.516(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.527(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.502(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.405(3) . ?
C16 C17 1.384(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.407(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.396(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.521(2) . ?
C20 C25 1.524(3) . ?
C20 H20A 1.0000 . ?
C21 C22 1.528(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.512(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.521(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.523(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C30 C31 1.379(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.379(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.383(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.389(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.477(2) . ?
C35 C36 1.388(3) . ?
C36 C37 1.382(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.379(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.381(3) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
S1 O2 1.300(7) . ?
S1 O3B 1.376(4) . ?
S1 O1B 1.386(8) . ?
S1 O1 1.477(8) . ?
S1 O2B 1.548(5) . ?
S1 O3 1.557(8) . ?
S1 C26 1.8118(19) . ?
C26 F3B 1.319(5) . ?
C26 F2 1.322(5) . ?
C26 F1B 1.327(5) . ?
C26 F1 1.335(5) . ?
C26 F3 1.336(4) . ?
C26 F2B 1.339(5) . ?
S2 O5 1.4347(15) . ?
S2 O4 1.4369(15) . ?
S2 O6 1.4449(15) . ?
S2 C27 1.829(2) . ?
C27 F6 1.329(2) . ?
C27 F5 1.330(3) . ?
C27 F4 1.335(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 Cu1 N2 90.91(6) . . ?
N4 Cu1 N7 172.77(6) . . ?
N2 Cu1 N7 95.61(6) . . ?
N4 Cu1 N6 92.78(6) . . ?
N2 Cu1 N6 176.03(6) . . ?
N7 Cu1 N6 80.63(6) . . ?
N4 Cu1 N1 79.45(6) . . ?
N2 Cu1 N1 80.75(6) . . ?
N7 Cu1 N1 104.65(6) . . ?
N6 Cu1 N1 101.36(5) . . ?
C14 N1 C1 111.26(14) . . ?
C14 N1 C2 111.29(15) . . ?
C1 N1 C2 111.13(14) . . ?
C14 N1 Cu1 101.07(10) . . ?
C1 N1 Cu1 115.68(12) . . ?
C2 N1 Cu1 105.93(10) . . ?
C3 N2 C6 106.84(14) . . ?
C3 N2 Cu1 117.33(12) . . ?
C6 N2 Cu1 135.75(12) . . ?
C7 N3 C8 121.41(15) . . ?
C7 N3 H3 118.3(15) . . ?
C8 N3 H3 119.9(14) . . ?
C15 N4 C18 106.77(14) . . ?
C15 N4 Cu1 116.64(12) . . ?
C18 N4 Cu1 136.48(12) . . ?
C19 N5 C20 124.62(15) . . ?
C19 N5 H5 120.4(18) . . ?
C20 N5 H5 114.8(18) . . ?
C34 N6 C30 118.78(15) . . ?
C34 N6 Cu1 114.54(11) . . ?
C30 N6 Cu1 126.67(12) . . ?
C39 N7 C35 118.76(16) . . ?
C39 N7 Cu1 126.05(13) . . ?
C35 N7 Cu1 115.10(12) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 113.01(15) . . ?
N1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 C4 110.73(16) . . ?
N2 C3 C2 122.56(15) . . ?
C4 C3 C2 126.65(16) . . ?
C5 C4 C3 106.77(16) . . ?
C5 C4 H4A 126.6 . . ?
C3 C4 H4A 126.6 . . ?
C4 C5 C6 106.67(16) . . ?
C4 C5 H5A 126.7 . . ?
C6 C5 H5A 126.7 . . ?
C7 C6 N2 119.26(15) . . ?
C7 C6 C5 131.76(16) . . ?
N2 C6 C5 108.98(15) . . ?
N3 C7 C6 127.39(16) . . ?
N3 C7 H7A 116.3 . . ?
C6 C7 H7A 116.3 . . ?
N3 C8 C9 109.90(15) . . ?
N3 C8 C13 110.63(14) . . ?
C9 C8 C13 111.18(15) . . ?
N3 C8 H8A 108.3 . . ?
C9 C8 H8A 108.3 . . ?
C13 C8 H8A 108.3 . . ?
C8 C9 C10 111.62(17) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 110.63(18) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 111.28(16) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 111.56(17) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C8 C13 C12 110.10(16) . . ?
C8 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C8 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.2 . . ?
N1 C14 C15 110.42(14) . . ?
N1 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
N1 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N4 C15 C16 110.79(15) . . ?
N4 C15 C14 118.98(15) . . ?
C16 C15 C14 130.20(16) . . ?
C17 C16 C15 106.72(16) . . ?
C17 C16 H16A 126.6 . . ?
C15 C16 H16A 126.6 . . ?
C16 C17 C18 106.61(16) . . ?
C16 C17 H17A 126.7 . . ?
C18 C17 H17A 126.7 . . ?
N4 C18 C19 120.23(15) . . ?
N4 C18 C17 109.09(15) . . ?
C19 C18 C17 130.67(16) . . ?
N5 C19 C18 125.84(16) . . ?
N5 C19 H19A 117.1 . . ?
C18 C19 H19A 117.1 . . ?
N5 C20 C21 110.04(15) . . ?
N5 C20 C25 109.78(15) . . ?
C21 C20 C25 111.19(15) . . ?
N5 C20 H20A 108.6 . . ?
C21 C20 H20A 108.6 . . ?
C25 C20 H20A 108.6 . . ?
C20 C21 C22 110.35(16) . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C21 111.70(17) . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 110.88(18) . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C25 111.39(18) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C20 110.99(17) . . ?
C24 C25 H25A 109.4 . . ?
C20 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C20 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N6 C30 C31 122.18(18) . . ?
N6 C30 H30A 118.9 . . ?
C31 C30 H30A 118.9 . . ?
C30 C31 C32 118.97(18) . . ?
C30 C31 H31A 120.5 . . ?
C32 C31 H31A 120.5 . . ?
C31 C32 C33 119.49(17) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.3 . . ?
C32 C33 C34 118.62(18) . . ?
C32 C33 H33A 120.7 . . ?
C34 C33 H33A 120.7 . . ?
N6 C34 C33 121.95(17) . . ?
N6 C34 C35 114.96(15) . . ?
C33 C34 C35 123.09(16) . . ?
N7 C35 C36 121.75(17) . . ?
N7 C35 C34 114.54(15) . . ?
C36 C35 C34 123.71(17) . . ?
C37 C36 C35 118.84(18) . . ?
C37 C36 H36A 120.6 . . ?
C35 C36 H36A 120.6 . . ?
C38 C37 C36 119.30(18) . . ?
C38 C37 H37A 120.4 . . ?
C36 C37 H37A 120.4 . . ?
C37 C38 C39 119.00(19) . . ?
C37 C38 H38A 120.5 . . ?
C39 C38 H38A 120.5 . . ?
N7 C39 C38 122.30(18) . . ?
N7 C39 H39A 118.9 . . ?
C38 C39 H39A 118.9 . . ?
O2 S1 O3B 85.9(3) . . ?
O2 S1 O1B 124.7(6) . . ?
O3B S1 O1B 121.9(5) . . ?
O2 S1 O1 121.1(7) . . ?
O3B S1 O1 130.2(7) . . ?
O1B S1 O1 8.3(9) . . ?
O2 S1 O2B 25.3(5) . . ?
O3B S1 O2B 111.0(4) . . ?
O1B S1 O2B 110.3(5) . . ?
O1 S1 O2B 104.1(6) . . ?
O2 S1 O3 116.9(4) . . ?
O3B S1 O3 31.2(2) . . ?
O1B S1 O3 97.8(5) . . ?
O1 S1 O3 105.8(6) . . ?
O2B S1 O3 142.1(3) . . ?
O2 S1 C26 110.1(4) . . ?
O3B S1 C26 106.44(17) . . ?
O1B S1 C26 105.9(4) . . ?
O1 S1 C26 101.9(4) . . ?
O2B S1 C26 98.5(2) . . ?
O3 S1 C26 97.6(3) . . ?
F3B C26 F2 83.3(4) . . ?
F3B C26 F1B 108.5(6) . . ?
F2 C26 F1B 115.1(7) . . ?
F3B C26 F1 121.5(8) . . ?
F2 C26 F1 108.0(6) . . ?
F1B C26 F1 14.5(9) . . ?
F3B C26 F3 24.4(5) . . ?
F2 C26 F3 106.7(3) . . ?
F1B C26 F3 92.0(6) . . ?
F1 C26 F3 106.4(6) . . ?
F3B C26 F2B 108.0(3) . . ?
F2 C26 F2B 24.7(4) . . ?
F1B C26 F2B 106.3(5) . . ?
F1 C26 F2B 94.8(6) . . ?
F3 C26 F2B 131.2(4) . . ?
F3B C26 S1 113.5(3) . . ?
F2 C26 S1 118.3(4) . . ?
F1B C26 S1 113.9(6) . . ?
F1 C26 S1 110.1(6) . . ?
F3 C26 S1 106.6(4) . . ?
F2B C26 S1 106.3(5) . . ?
O5 S2 O4 115.45(9) . . ?
O5 S2 O6 115.20(9) . . ?
O4 S2 O6 114.26(9) . . ?
O5 S2 C27 103.21(10) . . ?
O4 S2 C27 103.50(10) . . ?
O6 S2 C27 102.80(9) . . ?
F6 C27 F5 107.69(19) . . ?
F6 C27 F4 107.67(17) . . ?
F5 C27 F4 107.72(18) . . ?
F6 C27 S2 111.28(15) . . ?
F5 C27 S2 111.03(14) . . ?
F4 C27 S2 111.28(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O6 0.92(2) 2.04(2) 2.940(2) 165(2) 4_576
N5 H5 O3 0.77(3) 2.10(3) 2.830(4) 159(2) 4_576
N5 H5 O3B 0.77(3) 2.13(3) 2.899(5) 173(2) 4_576

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.45
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.168
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 0.500 0.000 0.500 306 69 ' '

_platon_squeeze_details          
; 
Each unit cell has a disordered solvent molecule that was squeezed out
;
_database_code_depnum_ccdc_archive 'CCDC 1005082'
#######################################################################
#
#                 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_cm51gsa

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H55 F6 Mn N7 O8 S2'
_chemical_formula_weight         934.92

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   13.4756(13)
_cell_length_b                   19.984(2)
_cell_length_c                   32.753(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8820.2(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3912
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7484
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_process_details   'SHELXTL/XPREP V2013/3 (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60224
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.43
_reflns_number_total             8089
_reflns_number_gt                5565
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 V2013.10-0 (Bruker, 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2013/3, SADABS V2012/1, TWINABS V2012/1 
(Bruker, 2012 & 2013) 
;
_computing_structure_solution    'SHELX-2013-4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELX-2013-4 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELX-2013-4 (Sheldrick, 2013)'
_computing_publication_material  'XCIF V2013-1 (Bruker, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0323P)²+4.4101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8089
_refine_ls_number_parameters     821
_refine_ls_number_restraints     1062
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.005
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.78572(3) 0.187664(17) 0.346076(11) 0.02927(10) Uani 1 1 d D . .
N1 N 0.84442(15) 0.23170(11) 0.28445(6) 0.0382(5) Uani 1 1 d D A .
N3 N 1.01653(16) -0.00148(11) 0.39767(7) 0.0415(6) Uani 1 1 d . . .
H3 H 1.071(2) -0.0121(14) 0.3852(9) 0.062 Uiso 1 1 d . . .
N4 N 0.66338(15) 0.25078(9) 0.32137(6) 0.0325(5) Uani 1 1 d . A .
N5 N 0.42011(16) 0.23289(11) 0.36932(7) 0.0384(6) Uani 1 1 d D . .
H5 H 0.383(2) 0.2628(14) 0.3576(9) 0.058 Uiso 1 1 d . . .
C1 C 0.8222(2) 0.18705(15) 0.25019(8) 0.0503(8) Uani 1 1 d . . .
H1A H 0.8477 0.2067 0.2249 0.075 Uiso 1 1 calc R A .
H1B H 0.7502 0.1811 0.2480 0.075 Uiso 1 1 calc R . .
H1C H 0.8538 0.1435 0.2548 0.075 Uiso 1 1 calc R . .
C2 C 0.9559(4) 0.2305(4) 0.2866(3) 0.0369(19) Uani 0.619(14) 1 d PDU A 1
H2A H 0.9834 0.2325 0.2586 0.044 Uiso 0.619(14) 1 calc PR A 1
H2B H 0.9795 0.2704 0.3016 0.044 Uiso 0.619(14) 1 calc PR A 1
C3 C 0.9924(5) 0.1689(4) 0.3073(2) 0.0359(16) Uani 0.619(14) 1 d PDU A 1
N2 N 0.9386(5) 0.1439(5) 0.3380(4) 0.031(2) Uani 0.619(14) 1 d PDU A 1
C4 C 1.0774(4) 0.1303(4) 0.2990(2) 0.0434(16) Uani 0.619(14) 1 d PDU A 1
H4 H 1.1241 0.1383 0.2779 0.052 Uiso 0.619(14) 1 calc PR A 1
C5 C 1.0809(4) 0.0795(4) 0.32654(19) 0.0420(18) Uani 0.619(14) 1 d PDU A 1
H5A H 1.1277 0.0440 0.3281 0.050 Uiso 0.619(14) 1 calc PR A 1
C2B C 0.9482(6) 0.2486(6) 0.2957(4) 0.038(3) Uani 0.381(14) 1 d PDU A 2
H2C H 0.9871 0.2608 0.2711 0.046 Uiso 0.381(14) 1 calc PR A 2
H2D H 0.9498 0.2865 0.3151 0.046 Uiso 0.381(14) 1 calc PR A 2
C3B C 0.9886(7) 0.1873(6) 0.3148(4) 0.036(2) Uani 0.381(14) 1 d PDU A 2
N2B N 0.9427(8) 0.1509(8) 0.3437(7) 0.032(3) Uani 0.381(14) 1 d PDU A 2
C4B C 1.0843(6) 0.1607(7) 0.3089(3) 0.043(2) Uani 0.381(14) 1 d PDU A 2
H4B H 1.1340 0.1778 0.2912 0.051 Uiso 0.381(14) 1 calc PR A 2
C5B C 1.0923(5) 0.1058(6) 0.3335(3) 0.042(2) Uani 0.381(14) 1 d PDU A 2
H5B H 1.1511 0.0805 0.3374 0.050 Uiso 0.381(14) 1 calc PR A 2
C6 C 0.99756(18) 0.09197(14) 0.35265(8) 0.0393(7) Uani 1 1 d D . .
C7 C 0.96740(18) 0.05029(12) 0.38386(8) 0.0341(6) Uani 1 1 d . A .
H7 H 0.9055 0.0600 0.3964 0.041 Uiso 1 1 calc R . .
C8 C 0.98002(18) -0.04730(12) 0.42921(8) 0.0368(6) Uani 1 1 d . . .
H8 H 0.9238 -0.0251 0.4439 0.044 Uiso 1 1 calc R . .
C9 C 0.9417(2) -0.11115(14) 0.40999(9) 0.0508(8) Uani 1 1 d . . .
H9A H 0.9958 -0.1330 0.3945 0.061 Uiso 1 1 calc R . .
H9B H 0.8876 -0.1004 0.3906 0.061 Uiso 1 1 calc R . .
C10 C 0.9033(2) -0.15886(15) 0.44262(10) 0.0581(9) Uani 1 1 d . . .
H10A H 0.8449 -0.1387 0.4562 0.070 Uiso 1 1 calc R . .
H10B H 0.8817 -0.2011 0.4296 0.070 Uiso 1 1 calc R . .
C11 C 0.9820(2) -0.17393(13) 0.47412(10) 0.0509(8) Uani 1 1 d . . .
H11A H 1.0366 -0.1994 0.4612 0.061 Uiso 1 1 calc R . .
H11B H 0.9532 -0.2021 0.4960 0.061 Uiso 1 1 calc R . .
C12 C 1.0233(2) -0.11032(13) 0.49272(9) 0.0464(7) Uani 1 1 d . . .
H12A H 1.0784 -0.1217 0.5115 0.056 Uiso 1 1 calc R . .
H12B H 0.9708 -0.0879 0.5089 0.056 Uiso 1 1 calc R . .
C13 C 1.06095(19) -0.06265(13) 0.45995(8) 0.0416(7) Uani 1 1 d . . .
H13A H 1.0836 -0.0205 0.4729 0.050 Uiso 1 1 calc R . .
H13B H 1.1183 -0.0831 0.4458 0.050 Uiso 1 1 calc R . .
C14 C 0.7956(2) 0.29731(13) 0.27841(8) 0.0453(7) Uani 1 1 d . . .
H14A H 0.7975 0.3095 0.2491 0.054 Uiso 1 1 calc R A .
H14B H 0.8318 0.3321 0.2939 0.054 Uiso 1 1 calc R . .
C15 C 0.68982(19) 0.29441(12) 0.29265(8) 0.0349(6) Uani 1 1 d . A .
C16 C 0.6105(2) 0.33615(12) 0.28100(8) 0.0396(7) Uani 1 1 d . . .
H16 H 0.6120 0.3705 0.2610 0.048 Uiso 1 1 calc R A .
C17 C 0.5310(2) 0.31743(12) 0.30424(8) 0.0384(6) Uani 1 1 d . A .
H17 H 0.4665 0.3367 0.3037 0.046 Uiso 1 1 calc R . .
C18 C 0.56302(19) 0.26389(11) 0.32927(8) 0.0331(6) Uani 1 1 d . . .
C19 C 0.51331(19) 0.22637(12) 0.35834(8) 0.0336(6) Uani 1 1 d . A .
H19 H 0.5505 0.1924 0.3717 0.040 Uiso 1 1 calc R . .
C20 C 0.3741(9) 0.1923(4) 0.4018(3) 0.0381(15) Uani 0.604(17) 1 d PDU B 1
H20 H 0.4242 0.1902 0.4243 0.046 Uiso 0.604(17) 1 calc PR B 1
C21 C 0.2829(10) 0.2240(4) 0.4203(4) 0.0437(17) Uani 0.604(17) 1 d PDU B 1
H21A H 0.2294 0.2259 0.3996 0.052 Uiso 0.604(17) 1 calc PR B 1
H21B H 0.2984 0.2704 0.4288 0.052 Uiso 0.604(17) 1 calc PR B 1
C22 C 0.2478(9) 0.1837(5) 0.4572(3) 0.054(2) Uani 0.604(17) 1 d PDU B 1
H22A H 0.3005 0.1833 0.4782 0.065 Uiso 0.604(17) 1 calc PR B 1
H22B H 0.1883 0.2053 0.4691 0.065 Uiso 0.604(17) 1 calc PR B 1
C23 C 0.2230(6) 0.1126(5) 0.4449(3) 0.0544(19) Uani 0.604(17) 1 d PDU B 1
H23A H 0.2021 0.0870 0.4693 0.065 Uiso 0.604(17) 1 calc PR B 1
H23B H 0.1673 0.1128 0.4252 0.065 Uiso 0.604(17) 1 calc PR B 1
C24 C 0.3121(7) 0.0798(4) 0.4259(3) 0.055(2) Uani 0.604(17) 1 d PDU B 1
H24A H 0.2935 0.0345 0.4163 0.066 Uiso 0.604(17) 1 calc PR B 1
H24B H 0.3646 0.0747 0.4468 0.066 Uiso 0.604(17) 1 calc PR B 1
C25 C 0.3533(7) 0.1198(4) 0.3899(3) 0.0460(18) Uani 0.604(17) 1 d PDU B 1
H25A H 0.4155 0.0987 0.3802 0.055 Uiso 0.604(17) 1 calc PR B 1
H25B H 0.3049 0.1189 0.3672 0.055 Uiso 0.604(17) 1 calc PR B 1
C20B C 0.3751(14) 0.1904(6) 0.4007(4) 0.040(2) Uani 0.396(17) 1 d PDU B 2
H20B H 0.4252 0.1756 0.4214 0.047 Uiso 0.396(17) 1 calc PR B 2
C21B C 0.2947(16) 0.2326(6) 0.4200(6) 0.045(2) Uani 0.396(17) 1 d PDU B 2
H21C H 0.2488 0.2490 0.3986 0.054 Uiso 0.396(17) 1 calc PR B 2
H21D H 0.3248 0.2720 0.4336 0.054 Uiso 0.396(17) 1 calc PR B 2
C22B C 0.2375(14) 0.1913(7) 0.4512(5) 0.052(2) Uani 0.396(17) 1 d PDU B 2
H22C H 0.2814 0.1815 0.4747 0.062 Uiso 0.396(17) 1 calc PR B 2
H22D H 0.1807 0.2179 0.4614 0.062 Uiso 0.396(17) 1 calc PR B 2
C23B C 0.1996(9) 0.1265(7) 0.4338(5) 0.056(3) Uani 0.396(17) 1 d PDU B 2
H23C H 0.1447 0.1364 0.4146 0.067 Uiso 0.396(17) 1 calc PR B 2
H23D H 0.1722 0.0990 0.4563 0.067 Uiso 0.396(17) 1 calc PR B 2
C24B C 0.2778(10) 0.0865(5) 0.4117(4) 0.054(2) Uani 0.396(17) 1 d PDU B 2
H24C H 0.2471 0.0469 0.3987 0.065 Uiso 0.396(17) 1 calc PR B 2
H24D H 0.3284 0.0707 0.4314 0.065 Uiso 0.396(17) 1 calc PR B 2
C25B C 0.3272(10) 0.1307(6) 0.3789(4) 0.046(2) Uani 0.396(17) 1 d PDU B 2
H25C H 0.3783 0.1048 0.3640 0.055 Uiso 0.396(17) 1 calc PR B 2
H25D H 0.2770 0.1465 0.3591 0.055 Uiso 0.396(17) 1 calc PR B 2
S1 S 0.68704(5) 0.10062(3) 0.42652(2) 0.03129(16) Uani 1 1 d . . .
O1 O 0.72697(13) 0.16090(8) 0.40755(5) 0.0405(5) Uani 1 1 d . A .
O2 O 0.75876(13) 0.04867(8) 0.43207(6) 0.0454(5) Uani 1 1 d . A .
O3 O 0.59198(12) 0.08100(9) 0.41165(6) 0.0450(5) Uani 1 1 d . A .
C26 C 0.66142(16) 0.12819(10) 0.47848(9) 0.0428(7) Uani 1 1 d D A .
F1 F 0.7334(9) 0.1674(9) 0.4933(4) 0.052(3) Uani 0.39(4) 1 d PDU A 1
F2 F 0.6495(14) 0.0778(5) 0.5048(4) 0.053(3) Uani 0.39(4) 1 d PDU A 1
F3 F 0.5777(8) 0.1640(8) 0.4781(5) 0.049(3) Uani 0.39(4) 1 d PDU A 1
F1B F 0.7435(5) 0.1489(8) 0.4975(3) 0.0589(18) Uani 0.61(4) 1 d PDU A 2
F2B F 0.6236(11) 0.0763(3) 0.4990(3) 0.0617(19) Uani 0.61(4) 1 d PDU A 2
F3B F 0.5954(8) 0.1779(5) 0.4804(3) 0.0567(17) Uani 0.61(4) 1 d PDU A 2
N6 N 0.87210(15) 0.37100(9) 0.41005(6) 0.0319(5) Uani 1 1 d . A .
O7 O 0.84171(14) 0.28027(8) 0.37237(5) 0.0424(5) Uani 1 1 d . A .
C28 C 0.87517(18) 0.30498(12) 0.40439(8) 0.0322(6) Uani 1 1 d . . .
C29 C 0.9204(2) 0.26123(13) 0.43645(9) 0.0524(8) Uani 1 1 d . A .
H29A H 0.8799 0.2632 0.4613 0.079 Uiso 1 1 calc R . .
H29B H 0.9877 0.2769 0.4425 0.079 Uiso 1 1 calc R . .
H29C H 0.9231 0.2150 0.4265 0.079 Uiso 1 1 calc R . .
C30 C 0.9091(2) 0.40544(13) 0.44644(9) 0.0486(7) Uani 1 1 d . . .
H30A H 0.8530 0.4234 0.4620 0.073 Uiso 1 1 calc R A .
H30B H 0.9529 0.4422 0.4382 0.073 Uiso 1 1 calc R . .
H30C H 0.9461 0.3738 0.4635 0.073 Uiso 1 1 calc R . .
C31 C 0.8312(2) 0.41362(13) 0.37807(9) 0.0483(8) Uani 1 1 d . . .
H31A H 0.8852 0.4304 0.3608 0.072 Uiso 1 1 calc R A .
H31B H 0.7962 0.4514 0.3905 0.072 Uiso 1 1 calc R . .
H31C H 0.7848 0.3877 0.3613 0.072 Uiso 1 1 calc R . .
N7 N 0.61555(15) 0.02811(10) 0.28995(6) 0.0351(5) Uani 1 1 d . A .
O8 O 0.71241(12) 0.09838(8) 0.32464(6) 0.0417(5) Uani 1 1 d . A .
C32 C 0.70467(18) 0.04843(11) 0.30197(7) 0.0307(6) Uani 1 1 d . . .
C33 C 0.79536(19) 0.00994(14) 0.28913(9) 0.0480(7) Uani 1 1 d . A .
H33A H 0.8550 0.0332 0.2987 0.072 Uiso 1 1 calc R . .
H33B H 0.7971 0.0065 0.2593 0.072 Uiso 1 1 calc R . .
H33C H 0.7931 -0.0350 0.3010 0.072 Uiso 1 1 calc R . .
C34 C 0.5974(2) -0.02898(13) 0.26331(9) 0.0530(8) Uani 1 1 d . . .
H34A H 0.5621 -0.0140 0.2388 0.079 Uiso 1 1 calc R A .
H34B H 0.5570 -0.0622 0.2778 0.079 Uiso 1 1 calc R . .
H34C H 0.6608 -0.0492 0.2554 0.079 Uiso 1 1 calc R . .
C35 C 0.5278(2) 0.06428(15) 0.30414(10) 0.0585(9) Uani 1 1 d . . .
H35A H 0.5369 0.0771 0.3328 0.088 Uiso 1 1 calc R A .
H35B H 0.4693 0.0354 0.3017 0.088 Uiso 1 1 calc R . .
H35C H 0.5185 0.1045 0.2875 0.088 Uiso 1 1 calc R . .
S2 S 0.2446(6) 0.4062(4) 0.3372(3) 0.0408(17) Uani 0.347(4) 1 d PDU C 1
O4 O 0.2992(8) 0.3438(5) 0.3370(4) 0.053(3) Uani 0.347(4) 1 d PDU C 1
O5 O 0.1927(10) 0.4216(8) 0.3000(3) 0.050(3) Uani 0.347(4) 1 d PDU C 1
O6 O 0.2960(7) 0.4609(4) 0.3563(3) 0.054(2) Uani 0.347(4) 1 d PDU C 1
C27 C 0.1431(7) 0.3895(5) 0.3722(3) 0.043(2) Uani 0.347(4) 1 d PDU C 1
F4 F 0.1773(7) 0.3812(5) 0.4103(3) 0.055(2) Uani 0.347(4) 1 d PDU C 1
F5 F 0.0789(11) 0.4410(6) 0.3724(6) 0.066(3) Uani 0.347(4) 1 d PDU C 1
F6 F 0.0902(6) 0.3356(4) 0.3630(3) 0.062(2) Uani 0.347(4) 1 d PDU C 1
S2B S 0.2539(8) 0.3940(7) 0.3401(4) 0.041(2) Uani 0.229(12) 1 d PDU D 2
O4B O 0.2716(17) 0.3249(8) 0.3284(8) 0.051(4) Uani 0.229(12) 1 d PDU D 2
O5B O 0.2437(13) 0.4398(9) 0.3063(4) 0.047(3) Uani 0.229(12) 1 d PDU D 2
O6B O 0.3121(11) 0.4173(9) 0.3738(5) 0.044(3) Uani 0.229(12) 1 d PDU D 2
C27B C 0.1293(9) 0.3903(7) 0.3610(4) 0.047(3) Uani 0.229(12) 1 d PDU D 2
F4B F 0.1216(10) 0.3463(7) 0.3917(5) 0.050(3) Uani 0.229(12) 1 d PDU D 2
F5B F 0.1023(16) 0.4499(7) 0.3765(7) 0.063(4) Uani 0.229(12) 1 d PDU D 2
F6B F 0.0644(8) 0.3721(8) 0.3323(5) 0.060(3) Uani 0.229(12) 1 d PDU D 2
S2C S 0.2467(5) 0.3964(4) 0.3380(2) 0.0320(14) Uani 0.423(12) 1 d PDU E 3
O4C O 0.2763(10) 0.3273(5) 0.3327(5) 0.049(3) Uani 0.423(12) 1 d PDU E 3
O5C O 0.2155(10) 0.4303(8) 0.3014(3) 0.049(3) Uani 0.423(12) 1 d PDU E 3
O6C O 0.3093(7) 0.4354(5) 0.3644(3) 0.049(3) Uani 0.423(12) 1 d PDU E 3
C27C C 0.1332(6) 0.3897(4) 0.3674(3) 0.042(2) Uani 0.423(12) 1 d PDU E 3
F4C F 0.1486(8) 0.3630(5) 0.4044(3) 0.050(3) Uani 0.423(12) 1 d PDU E 3
F5C F 0.0919(11) 0.4503(5) 0.3728(5) 0.061(3) Uani 0.423(12) 1 d PDU E 3
F6C F 0.0671(5) 0.3516(4) 0.3484(4) 0.058(2) Uani 0.423(12) 1 d PDU E 3


_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 O8 2.1569(16) . ?
Mn1 O7 2.1761(17) . ?
Mn1 N4 2.228(2) . ?
Mn1 O1 2.2286(17) . ?
Mn1 N2B 2.240(6) . ?
Mn1 N2 2.254(4) . ?
Mn1 N1 2.340(2) . ?
N1 C1 1.465(3) . ?
N1 C14 1.480(3) . ?
N1 C2B 1.485(7) . ?
N1 C2 1.503(5) . ?
N3 C7 1.309(3) . ?
N3 C8 1.465(3) . ?
N3 H3 0.87(3) . ?
N4 C15 1.331(3) . ?
N4 C18 1.402(3) . ?
N5 C19 1.313(3) . ?
N5 C20B 1.465(7) . ?
N5 C20 1.473(5) . ?
N5 H5 0.87(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.488(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.338(5) . ?
C3 C4 1.408(6) . ?
N2 C6 1.392(5) . ?
C4 C5 1.358(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.434(5) . ?
C5 H5A 0.9500 . ?
C2B C3B 1.480(7) . ?
C2B H2C 0.9900 . ?
C2B H2D 0.9900 . ?
C3B N2B 1.343(7) . ?
C3B C4B 1.408(8) . ?
N2B C6 1.422(7) . ?
C4B C5B 1.364(8) . ?
C4B H4B 0.9500 . ?
C5B C6 1.449(7) . ?
C5B H5B 0.9500 . ?
C6 C7 1.380(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.513(4) . ?
C8 C13 1.516(4) . ?
C8 H8 1.0000 . ?
C9 C10 1.523(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.510(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.515(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.522(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.501(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.408(4) . ?
C16 C17 1.367(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.415(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.510(5) . ?
C20 C25 1.526(6) . ?
C20 H20 1.0000 . ?
C21 C22 1.527(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.514(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.504(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.529(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C20B C21B 1.511(7) . ?
C20B C25B 1.533(8) . ?
C20B H20B 1.0000 . ?
C21B C22B 1.522(7) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.505(8) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.507(8) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.542(8) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
S1 O3 1.4254(18) . ?
S1 O2 1.4301(17) . ?
S1 O1 1.4583(16) . ?
S1 C26 1.822(3) . ?
C26 F3B 1.335(3) . ?
C26 F1B 1.335(3) . ?
C26 F3 1.337(4) . ?
C26 F2 1.337(4) . ?
C26 F2B 1.337(3) . ?
C26 F1 1.338(4) . ?
N6 C28 1.333(3) . ?
N6 C31 1.458(3) . ?
N6 C30 1.464(3) . ?
O7 C28 1.244(3) . ?
C28 C29 1.496(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N7 C32 1.328(3) . ?
N7 C34 1.457(3) . ?
N7 C35 1.461(3) . ?
O8 C32 1.248(3) . ?
C32 C33 1.504(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
S2 O6 1.435(6) . ?
S2 O5 1.439(6) . ?
S2 O4 1.448(6) . ?
S2 C27 1.815(6) . ?
C27 F6 1.327(7) . ?
C27 F4 1.342(8) . ?
C27 F5 1.344(7) . ?
S2B O6B 1.432(7) . ?
S2B O5B 1.441(7) . ?
S2B O4B 1.452(7) . ?
S2B C27B 1.815(7) . ?
C27B F6B 1.333(8) . ?
C27B F4B 1.340(9) . ?
C27B F5B 1.344(8) . ?
S2C O6C 1.438(5) . ?
S2C O5C 1.439(6) . ?
S2C O4C 1.448(6) . ?
S2C C27C 1.813(6) . ?
C27C F6C 1.327(7) . ?
C27C F4C 1.340(7) . ?
C27C F5C 1.345(6) . ?

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 Mn1 O7 172.34(7) . . ?
O8 Mn1 N4 90.64(7) . . ?
O7 Mn1 N4 85.34(7) . . ?
O8 Mn1 O1 86.15(6) . . ?
O7 Mn1 O1 88.27(6) . . ?
N4 Mn1 O1 101.60(7) . . ?
O8 Mn1 N2B 98.6(6) . . ?
O7 Mn1 N2B 88.0(7) . . ?
N4 Mn1 N2B 150.6(3) . . ?
O1 Mn1 N2B 106.8(4) . . ?
O8 Mn1 N2 93.4(4) . . ?
O7 Mn1 N2 93.4(4) . . ?
N4 Mn1 N2 148.6(2) . . ?
O1 Mn1 N2 109.7(3) . . ?
N2B Mn1 N2 6.1(12) . . ?
O8 Mn1 N1 100.67(7) . . ?
O7 Mn1 N1 84.51(7) . . ?
N4 Mn1 N1 73.97(7) . . ?
O1 Mn1 N1 171.79(7) . . ?
N2B Mn1 N1 76.9(4) . . ?
N2 Mn1 N1 74.7(2) . . ?
C1 N1 C14 110.3(2) . . ?
C1 N1 C2B 121.4(6) . . ?
C14 N1 C2B 104.5(5) . . ?
C1 N1 C2 103.3(4) . . ?
C14 N1 C2 117.7(3) . . ?
C2B N1 C2 18.5(7) . . ?
C1 N1 Mn1 111.27(16) . . ?
C14 N1 Mn1 107.35(16) . . ?
C2B N1 Mn1 101.0(5) . . ?
C2 N1 Mn1 107.0(3) . . ?
C7 N3 C8 124.6(2) . . ?
C7 N3 H3 117(2) . . ?
C8 N3 H3 117.6(19) . . ?
C15 N4 C18 105.4(2) . . ?
C15 N4 Mn1 115.43(17) . . ?
C18 N4 Mn1 138.83(16) . . ?
C19 N5 C20B 122.1(8) . . ?
C19 N5 C20 123.0(6) . . ?
C20B N5 C20 2.0(9) . . ?
C19 N5 H5 120.1(19) . . ?
C20B N5 H5 118(2) . . ?
C20 N5 H5 117(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 111.4(4) . . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
N1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 C4 112.3(5) . . ?
N2 C3 C2 118.2(5) . . ?
C4 C3 C2 129.4(5) . . ?
C3 N2 C6 103.2(4) . . ?
C3 N2 Mn1 116.0(4) . . ?
C6 N2 Mn1 140.4(4) . . ?
C5 C4 C3 108.2(4) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
C4 C5 C6 103.8(4) . . ?
C4 C5 H5A 128.1 . . ?
C6 C5 H5A 128.1 . . ?
C3B C2B N1 105.3(7) . . ?
C3B C2B H2C 110.7 . . ?
N1 C2B H2C 110.7 . . ?
C3B C2B H2D 110.7 . . ?
N1 C2B H2D 110.7 . . ?
H2C C2B H2D 108.8 . . ?
N2B C3B C4B 108.4(6) . . ?
N2B C3B C2B 125.2(7) . . ?
C4B C3B C2B 126.2(7) . . ?
C3B N2B C6 110.7(7) . . ?
C3B N2B Mn1 106.4(6) . . ?
C6 N2B Mn1 139.1(8) . . ?
C5B C4B C3B 107.1(6) . . ?
C5B C4B H4B 126.4 . . ?
C3B C4B H4B 126.4 . . ?
C4B C5B C6 109.8(6) . . ?
C4B C5B H5B 125.1 . . ?
C6 C5B H5B 125.1 . . ?
C7 C6 N2 122.5(3) . . ?
C7 C6 N2B 120.0(5) . . ?
N2 C6 N2B 9.6(18) . . ?
C7 C6 C5 124.6(4) . . ?
N2 C6 C5 111.8(5) . . ?
N2B C6 C5 115.4(5) . . ?
C7 C6 C5B 134.1(4) . . ?
N2 C6 C5B 102.2(5) . . ?
N2B C6 C5B 102.2(6) . . ?
C5 C6 C5B 23.7(4) . . ?
N3 C7 C6 125.7(2) . . ?
N3 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
N3 C8 C9 110.4(2) . . ?
N3 C8 C13 110.7(2) . . ?
C9 C8 C13 110.5(2) . . ?
N3 C8 H8 108.4 . . ?
C9 C8 H8 108.4 . . ?
C13 C8 H8 108.4 . . ?
C8 C9 C10 110.6(2) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 111.4(2) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 111.4(2) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 111.3(2) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C8 C13 C12 110.8(2) . . ?
C8 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N1 C14 C15 110.3(2) . . ?
N1 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
N1 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N4 C15 C16 112.1(2) . . ?
N4 C15 C14 119.9(2) . . ?
C16 C15 C14 127.9(2) . . ?
C17 C16 C15 106.4(2) . . ?
C17 C16 H16 126.8 . . ?
C15 C16 H16 126.8 . . ?
C16 C17 C18 106.9(2) . . ?
C16 C17 H17 126.6 . . ?
C18 C17 H17 126.6 . . ?
C19 C18 N4 119.5(2) . . ?
C19 C18 C17 131.3(2) . . ?
N4 C18 C17 109.2(2) . . ?
N5 C19 C18 126.7(2) . . ?
N5 C19 H19 116.7 . . ?
C18 C19 H19 116.7 . . ?
N5 C20 C21 113.7(8) . . ?
N5 C20 C25 114.6(6) . . ?
C21 C20 C25 110.5(5) . . ?
N5 C20 H20 105.7 . . ?
C21 C20 H20 105.7 . . ?
C25 C20 H20 105.7 . . ?
C20 C21 C22 110.4(7) . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C21 110.8(5) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 110.1(5) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 C25 112.4(5) . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C20 C25 C24 111.6(4) . . ?
C20 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C20 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
N5 C20B C21B 105.5(12) . . ?
N5 C20B C25B 107.3(9) . . ?
C21B C20B C25B 109.1(10) . . ?
N5 C20B H20B 111.6 . . ?
C21B C20B H20B 111.6 . . ?
C25B C20B H20B 111.6 . . ?
C20B C21B C22B 109.9(8) . . ?
C20B C21B H21C 109.7 . . ?
C22B C21B H21C 109.7 . . ?
C20B C21B H21D 109.7 . . ?
C22B C21B H21D 109.7 . . ?
H21C C21B H21D 108.2 . . ?
C23B C22B C21B 112.6(8) . . ?
C23B C22B H22C 109.1 . . ?
C21B C22B H22C 109.1 . . ?
C23B C22B H22D 109.1 . . ?
C21B C22B H22D 109.1 . . ?
H22C C22B H22D 107.8 . . ?
C22B C23B C24B 113.6(7) . . ?
C22B C23B H23C 108.8 . . ?
C24B C23B H23C 108.8 . . ?
C22B C23B H23D 108.8 . . ?
C24B C23B H23D 108.8 . . ?
H23C C23B H23D 107.7 . . ?
C23B C24B C25B 109.4(7) . . ?
C23B C24B H24C 109.8 . . ?
C25B C24B H24C 109.8 . . ?
C23B C24B H24D 109.8 . . ?
C25B C24B H24D 109.8 . . ?
H24C C24B H24D 108.2 . . ?
C20B C25B C24B 107.7(7) . . ?
C20B C25B H25C 110.2 . . ?
C24B C25B H25C 110.2 . . ?
C20B C25B H25D 110.2 . . ?
C24B C25B H25D 110.2 . . ?
H25C C25B H25D 108.5 . . ?
O3 S1 O2 116.81(11) . . ?
O3 S1 O1 114.40(11) . . ?
O2 S1 O1 113.86(11) . . ?
O3 S1 C26 103.42(11) . . ?
O2 S1 C26 103.23(11) . . ?
O1 S1 C26 102.60(10) . . ?
S1 O1 Mn1 135.58(10) . . ?
F3B C26 F1B 107.4(4) . . ?
F3B C26 F3 16.1(7) . . ?
F1B C26 F3 122.5(7) . . ?
F3B C26 F2 116.8(8) . . ?
F1B C26 F2 91.9(7) . . ?
F3 C26 F2 107.9(5) . . ?
F3B C26 F2B 107.5(4) . . ?
F1B C26 F2B 108.8(4) . . ?
F3 C26 F2B 95.6(7) . . ?
F2 C26 F2B 17.2(7) . . ?
F3B C26 F1 91.8(6) . . ?
F1B C26 F1 17.9(6) . . ?
F3 C26 F1 107.6(5) . . ?
F2 C26 F1 107.1(5) . . ?
F2B C26 F1 123.2(7) . . ?
F3B C26 S1 113.2(5) . . ?
F1B C26 S1 111.9(4) . . ?
F3 C26 S1 108.3(7) . . ?
F2 C26 S1 113.5(7) . . ?
F2B C26 S1 107.9(5) . . ?
F1 C26 S1 112.3(6) . . ?
C28 N6 C31 119.3(2) . . ?
C28 N6 C30 124.6(2) . . ?
C31 N6 C30 116.0(2) . . ?
C28 O7 Mn1 142.84(16) . . ?
O7 C28 N6 119.9(2) . . ?
O7 C28 C29 120.5(2) . . ?
N6 C28 C29 119.6(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C31 H31A 109.5 . . ?
N6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 N7 C34 124.7(2) . . ?
C32 N7 C35 119.1(2) . . ?
C34 N7 C35 116.2(2) . . ?
C32 O8 Mn1 153.29(16) . . ?
O8 C32 N7 119.8(2) . . ?
O8 C32 C33 120.5(2) . . ?
N7 C32 C33 119.7(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N7 C34 H34A 109.5 . . ?
N7 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N7 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 H35A 109.5 . . ?
N7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 S2 O5 116.2(7) . . ?
O6 S2 O4 114.4(7) . . ?
O5 S2 O4 115.1(8) . . ?
O6 S2 C27 103.2(6) . . ?
O5 S2 C27 102.0(6) . . ?
O4 S2 C27 103.2(6) . . ?
F6 C27 F4 107.2(7) . . ?
F6 C27 F5 106.0(8) . . ?
F4 C27 F5 108.1(9) . . ?
F6 C27 S2 114.2(7) . . ?
F4 C27 S2 110.6(6) . . ?
F5 C27 S2 110.4(8) . . ?
O6B S2B O5B 115.9(9) . . ?
O6B S2B O4B 115.0(10) . . ?
O5B S2B O4B 114.7(10) . . ?
O6B S2B C27B 103.3(7) . . ?
O5B S2B C27B 103.1(7) . . ?
O4B S2B C27B 102.3(8) . . ?
F6B C27B F4B 107.3(9) . . ?
F6B C27B F5B 109.3(11) . . ?
F4B C27B F5B 106.0(10) . . ?
F6B C27B S2B 110.6(8) . . ?
F4B C27B S2B 112.4(8) . . ?
F5B C27B S2B 111.0(9) . . ?
O6C S2C O5C 114.6(6) . . ?
O6C S2C O4C 115.3(6) . . ?
O5C S2C O4C 115.4(7) . . ?
O6C S2C C27C 102.4(5) . . ?
O5C S2C C27C 103.4(5) . . ?
O4C S2C C27C 103.0(6) . . ?
F6C C27C F4C 107.5(6) . . ?
F6C C27C F5C 107.5(7) . . ?
F4C C27C F5C 107.7(7) . . ?
F6C C27C S2C 111.0(6) . . ?
F4C C27C S2C 112.3(6) . . ?
F5C C27C S2C 110.6(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5 O4 0.87(3) 2.08(3) 2.948(11) 171(3) .
N5 H5 O4B 0.87(3) 2.16(4) 3.03(2) 171(3) .
N5 H5 O4C 0.87(3) 2.09(3) 2.959(14) 172(3) .
N3 H3 O6C 0.87(3) 2.04(3) 2.879(7) 162(3) 8_755
N3 H3 O6 0.87(3) 2.10(3) 2.964(9) 179(3) 8_755
N3 H3 O6B 0.87(3) 2.15(3) 2.929(13) 150(3) 8_755

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.43
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.047
_database_code_depnum_ccdc_archive 'CCDC 1005083'
#######################################################################
#
#                 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_cm99eas

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H55 F6 Fe N7 O7 S2'
_chemical_formula_weight         991.89

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   13.3678(5)
_cell_length_b                   17.3124(7)
_cell_length_c                   20.3828(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4717.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    23790
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.41
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2072
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6962
_exptl_absorpt_correction_T_max  0.8256
_exptl_absorpt_process_details   'SHELXTL/XPREP V2013/3 (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23748
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.14
_reflns_number_total             10338
_reflns_number_gt                9348
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 V2013.10-0 (Bruker, 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2013/3, SADABS V2012/1, TWINABS V2012/1 
(Bruker, 2012 & 2013) 
;
_computing_structure_solution    'SHELX-2013-4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELX-2013-4 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELX-2013-4 (Sheldrick, 2013)'
_computing_publication_material  'XCIF V2013-1 (Bruker, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0560P)²+1.2327P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(12)
_refine_ls_number_reflns         10338
_refine_ls_number_parameters     869
_refine_ls_number_restraints     1027
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.30324(2) 0.581492(18) 0.828276(16) 0.02749(8) Uani 1 1 d D . .
N1 N 0.41646(14) 0.58010(13) 0.74533(10) 0.0326(4) Uani 1 1 d . C .
N2 N 0.34083(14) 0.46172(11) 0.81808(10) 0.0297(4) Uani 1 1 d . A .
N3 N 0.17901(15) 0.31729(12) 0.89286(11) 0.0337(5) Uani 1 1 d D . .
H3 H 0.197(3) 0.279(2) 0.8835(17) 0.051 Uiso 1 1 d . . .
N4 N 0.21114(15) 0.60003(12) 0.74588(10) 0.0349(5) Uani 1 1 d . B .
N5 N -0.05137(19) 0.65140(18) 0.77151(13) 0.0488(6) Uani 1 1 d D . .
H5 H -0.081(3) 0.625(2) 0.741(2) 0.073 Uiso 1 1 d . . .
C1 C 0.4701(2) 0.65301(16) 0.73363(15) 0.0421(6) Uani 1 1 d . . .
H1A H 0.5220 0.6448 0.7004 0.063 Uiso 1 1 calc R C .
H1B H 0.5012 0.6705 0.7746 0.063 Uiso 1 1 calc R . .
H1C H 0.4229 0.6923 0.7181 0.063 Uiso 1 1 calc R . .
C2 C 0.48762(18) 0.51761(15) 0.76451(14) 0.0355(5) Uani 1 1 d . . .
H2A H 0.5291 0.5025 0.7264 0.043 Uiso 1 1 calc R C .
H2B H 0.5326 0.5361 0.7997 0.043 Uiso 1 1 calc R . .
C3 C 0.42851(17) 0.45016(14) 0.78802(13) 0.0315(5) Uani 1 1 d . A .
C4 C 0.45190(19) 0.37093(15) 0.78489(14) 0.0369(6) Uani 1 1 d . . .
H4A H 0.5097 0.3485 0.7655 0.044 Uiso 1 1 calc R C .
C5 C 0.37517(18) 0.33231(14) 0.81526(13) 0.0360(6) Uani 1 1 d . A .
H5A H 0.3694 0.2781 0.8211 0.043 Uiso 1 1 calc R . .
C6 C 0.30652(17) 0.38911(12) 0.83605(11) 0.0289(4) Uani 1 1 d . . .
C7 C 0.21759(16) 0.38153(14) 0.87118(12) 0.0297(5) Uani 1 1 d . A .
H7A H 0.1816 0.4277 0.8802 0.036 Uiso 1 1 calc R . .
C8 C 0.0921(7) 0.3133(9) 0.9365(6) 0.0328(18) Uani 0.52(4) 1 d PDU A 1
H8A H 0.0636 0.3664 0.9408 0.039 Uiso 0.52(4) 1 calc PR A 1
C9 C 0.0155(11) 0.2630(10) 0.9018(6) 0.042(2) Uani 0.52(4) 1 d PDU A 1
H9A H 0.0444 0.2112 0.8937 0.051 Uiso 0.52(4) 1 calc PR A 1
H9B H -0.0015 0.2863 0.8589 0.051 Uiso 0.52(4) 1 calc PR A 1
C10 C -0.0799(9) 0.2548(9) 0.9434(8) 0.048(2) Uani 0.52(4) 1 d PDU A 1
H10A H -0.1123 0.3060 0.9482 0.058 Uiso 0.52(4) 1 calc PR A 1
H10B H -0.1276 0.2199 0.9209 0.058 Uiso 0.52(4) 1 calc PR A 1
C11 C -0.0550(11) 0.2224(7) 1.0112(8) 0.050(2) Uani 0.52(4) 1 d PDU A 1
H11A H -0.1169 0.2192 1.0378 0.060 Uiso 0.52(4) 1 calc PR A 1
H11B H -0.0278 0.1695 1.0065 0.060 Uiso 0.52(4) 1 calc PR A 1
C12 C 0.0201(12) 0.2722(11) 1.0461(6) 0.049(2) Uani 0.52(4) 1 d PDU A 1
H12A H 0.0378 0.2480 1.0885 0.059 Uiso 0.52(4) 1 calc PR A 1
H12B H -0.0101 0.3233 1.0553 0.059 Uiso 0.52(4) 1 calc PR A 1
C13 C 0.1152(10) 0.2833(11) 1.0052(7) 0.042(2) Uani 0.52(4) 1 d PDU A 1
H13A H 0.1599 0.3203 1.0278 0.050 Uiso 0.52(4) 1 calc PR A 1
H13B H 0.1509 0.2334 1.0018 0.050 Uiso 0.52(4) 1 calc PR A 1
C8B C 0.0879(8) 0.3110(10) 0.9325(7) 0.035(2) Uani 0.48(4) 1 d PDU A 2
H8B H 0.0532 0.3622 0.9330 0.042 Uiso 0.48(4) 1 calc PR A 2
C9B C 0.0150(11) 0.2496(10) 0.9090(6) 0.040(2) Uani 0.48(4) 1 d PDU A 2
H9C H 0.0505 0.1997 0.9042 0.048 Uiso 0.48(4) 1 calc PR A 2
H9D H -0.0120 0.2644 0.8656 0.048 Uiso 0.48(4) 1 calc PR A 2
C10B C -0.0715(10) 0.2403(10) 0.9580(9) 0.049(2) Uani 0.48(4) 1 d PDU A 2
H10C H -0.1113 0.2885 0.9593 0.058 Uiso 0.48(4) 1 calc PR A 2
H10D H -0.1160 0.1980 0.9433 0.058 Uiso 0.48(4) 1 calc PR A 2
C11B C -0.0322(14) 0.2223(8) 1.0266(8) 0.050(2) Uani 0.48(4) 1 d PDU A 2
H11C H -0.0891 0.2186 1.0575 0.061 Uiso 0.48(4) 1 calc PR A 2
H11D H 0.0024 0.1717 1.0260 0.061 Uiso 0.48(4) 1 calc PR A 2
C12B C 0.0391(14) 0.2837(10) 1.0499(6) 0.043(2) Uani 0.48(4) 1 d PDU A 2
H12C H 0.0655 0.2694 1.0936 0.052 Uiso 0.48(4) 1 calc PR A 2
H12D H 0.0031 0.3334 1.0541 0.052 Uiso 0.48(4) 1 calc PR A 2
C13B C 0.1265(10) 0.2932(11) 1.0015(8) 0.040(2) Uani 0.48(4) 1 d PDU A 2
H13C H 0.1705 0.3357 1.0165 0.047 Uiso 0.48(4) 1 calc PR A 2
H13D H 0.1666 0.2451 1.0006 0.047 Uiso 0.48(4) 1 calc PR A 2
C14 C 0.36082(19) 0.55600(16) 0.68575(13) 0.0387(6) Uani 1 1 d . . .
H14A H 0.3684 0.4996 0.6797 0.046 Uiso 1 1 calc R C .
H14B H 0.3901 0.5819 0.6469 0.046 Uiso 1 1 calc R . .
C15 C 0.25220(19) 0.57531(15) 0.68992(12) 0.0350(5) Uani 1 1 d . B .
C16 C 0.1806(2) 0.56690(19) 0.63999(14) 0.0467(7) Uani 1 1 d . . .
H16 H 0.1922 0.5498 0.5964 0.056 Uiso 1 1 calc R C .
C17 C 0.0911(2) 0.58828(19) 0.66672(14) 0.0479(6) Uani 1 1 d . B .
H17 H 0.0282 0.5888 0.6450 0.057 Uiso 1 1 calc R . .
C18 C 0.10901(19) 0.60940(16) 0.73237(13) 0.0373(6) Uani 1 1 d . . .
C19 C 0.0451(2) 0.64040(18) 0.77890(14) 0.0432(6) Uani 1 1 d . B .
H19 H 0.0736 0.6550 0.8198 0.052 Uiso 1 1 calc R . .
C20 C -0.1172(9) 0.6862(7) 0.8219(5) 0.0504(19) Uani 0.517(17) 1 d PDU B 1
H20A H -0.0745 0.7201 0.8500 0.060 Uiso 0.517(17) 1 calc PR B 1
C21 C -0.1977(9) 0.7375(7) 0.7911(4) 0.059(2) Uani 0.517(17) 1 d PDU B 1
H21A H -0.2410 0.7061 0.7621 0.071 Uiso 0.517(17) 1 calc PR B 1
H21B H -0.1658 0.7782 0.7643 0.071 Uiso 0.517(17) 1 calc PR B 1
C22 C -0.2613(9) 0.7746(7) 0.8453(5) 0.061(2) Uani 0.517(17) 1 d PDU B 1
H22A H -0.2189 0.8097 0.8717 0.073 Uiso 0.517(17) 1 calc PR B 1
H22B H -0.3151 0.8059 0.8250 0.073 Uiso 0.517(17) 1 calc PR B 1
C23 C -0.3073(6) 0.7141(8) 0.8897(5) 0.059(2) Uani 0.517(17) 1 d PDU B 1
H23A H -0.3452 0.7399 0.9252 0.071 Uiso 0.517(17) 1 calc PR B 1
H23B H -0.3548 0.6822 0.8641 0.071 Uiso 0.517(17) 1 calc PR B 1
C24 C -0.2299(8) 0.6641(6) 0.9186(5) 0.066(2) Uani 0.517(17) 1 d PDU B 1
H24A H -0.2625 0.6229 0.9446 0.079 Uiso 0.517(17) 1 calc PR B 1
H24B H -0.1877 0.6950 0.9486 0.079 Uiso 0.517(17) 1 calc PR B 1
C25 C -0.1627(8) 0.6266(6) 0.8656(5) 0.061(2) Uani 0.517(17) 1 d PDU B 1
H25A H -0.1089 0.5966 0.8871 0.073 Uiso 0.517(17) 1 calc PR B 1
H25B H -0.2032 0.5905 0.8389 0.073 Uiso 0.517(17) 1 calc PR B 1
C20B C -0.1133(9) 0.6890(7) 0.8223(5) 0.050(2) Uani 0.483(17) 1 d PDU B 2
H20B H -0.0689 0.7099 0.8576 0.060 Uiso 0.483(17) 1 calc PR B 2
C21B C -0.1683(9) 0.7555(7) 0.7892(5) 0.057(2) Uani 0.483(17) 1 d PDU B 2
H21C H -0.2093 0.7354 0.7525 0.069 Uiso 0.483(17) 1 calc PR B 2
H21D H -0.1192 0.7926 0.7709 0.069 Uiso 0.483(17) 1 calc PR B 2
C22B C -0.2359(8) 0.7970(7) 0.8387(6) 0.062(2) Uani 0.483(17) 1 d PDU B 2
H22C H -0.1943 0.8220 0.8728 0.074 Uiso 0.483(17) 1 calc PR B 2
H22D H -0.2749 0.8376 0.8160 0.074 Uiso 0.483(17) 1 calc PR B 2
C23B C -0.3072(7) 0.7395(7) 0.8709(7) 0.058(2) Uani 0.483(17) 1 d PDU B 2
H23C H -0.3462 0.7665 0.9052 0.069 Uiso 0.483(17) 1 calc PR B 2
H23D H -0.3549 0.7202 0.8375 0.069 Uiso 0.483(17) 1 calc PR B 2
C24B C -0.2549(10) 0.6737(7) 0.9004(6) 0.074(2) Uani 0.483(17) 1 d PDU B 2
H24C H -0.3049 0.6363 0.9170 0.089 Uiso 0.483(17) 1 calc PR B 2
H24D H -0.2152 0.6921 0.9383 0.089 Uiso 0.483(17) 1 calc PR B 2
C25B C -0.1843(9) 0.6319(7) 0.8514(6) 0.067(2) Uani 0.483(17) 1 d PDU B 2
H25C H -0.1465 0.5909 0.8745 0.081 Uiso 0.483(17) 1 calc PR B 2
H25D H -0.2243 0.6074 0.8162 0.081 Uiso 0.483(17) 1 calc PR B 2
N6 N 0.32101(16) 0.70420(11) 0.85173(11) 0.0346(5) Uani 1 1 d . C .
N7 N 0.40607(15) 0.58534(13) 0.91300(10) 0.0340(4) Uani 1 1 d . C .
C30 C 0.2798(2) 0.76205(16) 0.81809(14) 0.0429(6) Uani 1 1 d . . .
H30 H 0.2337 0.7497 0.7842 0.052 Uiso 1 1 calc R C .
C31 C 0.3005(2) 0.83905(16) 0.82974(16) 0.0504(7) Uani 1 1 d . C .
H31 H 0.2687 0.8786 0.8050 0.060 Uiso 1 1 calc R . .
C32 C 0.3682(2) 0.85675(16) 0.87800(17) 0.0512(7) Uani 1 1 d . . .
H32 H 0.3856 0.9090 0.8865 0.061 Uiso 1 1 calc R C .
C33 C 0.4109(2) 0.79799(16) 0.91413(16) 0.0453(7) Uani 1 1 d . C .
H33 H 0.4572 0.8096 0.9481 0.054 Uiso 1 1 calc R . .
C34 C 0.38564(18) 0.72150(15) 0.90055(13) 0.0342(5) Uani 1 1 d . . .
C35 C 0.42695(19) 0.65567(15) 0.93763(13) 0.0359(5) Uani 1 1 d . C .
C36 C 0.4831(2) 0.66560(18) 0.99389(16) 0.0483(7) Uani 1 1 d . . .
H36 H 0.5005 0.7159 1.0087 0.058 Uiso 1 1 calc R C .
C37 C 0.5136(3) 0.6006(2) 1.02836(17) 0.0602(9) Uani 1 1 d . C .
H37 H 0.5500 0.6057 1.0682 0.072 Uiso 1 1 calc R . .
C38 C 0.4901(3) 0.5288(2) 1.00391(17) 0.0546(8) Uani 1 1 d . . .
H38 H 0.5102 0.4834 1.0266 0.066 Uiso 1 1 calc R C .
C39 C 0.4375(2) 0.52341(17) 0.94645(15) 0.0446(6) Uani 1 1 d . C .
H39 H 0.4227 0.4735 0.9296 0.053 Uiso 1 1 calc R . .
O1 O 0.1760(5) 0.5699(4) 0.8962(3) 0.0360(13) Uani 0.782(3) 1 d PDU C 1
S1 S 0.14841(8) 0.61224(5) 0.95678(4) 0.0374(3) Uani 0.782(3) 1 d PDU C 1
O2 O 0.0771(3) 0.6683(2) 0.9460(3) 0.0551(13) Uani 0.782(3) 1 d PDU C 1
O3 O 0.2311(5) 0.6231(4) 1.0077(3) 0.102(2) Uani 0.782(3) 1 d PU C 1
C40 C 0.0977(5) 0.5400(3) 1.0063(3) 0.0692(16) Uani 0.782(3) 1 d PDU C 1
F1 F 0.0753(4) 0.5674(3) 1.06542(17) 0.0848(13) Uani 0.782(3) 1 d PDU C 1
F2 F 0.1635(4) 0.4819(3) 1.0160(2) 0.0767(13) Uani 0.782(3) 1 d PDU C 1
F3 F 0.0121(3) 0.5105(2) 0.9676(3) 0.0971(12) Uani 0.782(3) 1 d PDU C 1
O1B O 0.1864(18) 0.5648(12) 0.9033(13) 0.031(3) Uani 0.218(3) 1 d PDU C 2
S1B S 0.0965(2) 0.5829(2) 0.93879(15) 0.0359(11) Uani 0.218(3) 1 d PDU C 2
O2B O 0.0504(10) 0.6527(6) 0.9424(8) 0.032(3) Uani 0.218(3) 1 d PDU C 2
O3B O 0.2245(10) 0.6506(7) 0.9921(6) 0.036(2) Uani 0.218(3) 1 d PU C 2
C40B C 0.070(2) 0.5180(13) 0.9992(10) 0.072(4) Uani 0.218(3) 1 d PDU C 2
F1B F 0.0321(8) 0.5579(8) 1.0529(6) 0.055(3) Uani 0.218(3) 1 d PDU C 2
F2B F 0.1249(10) 0.4713(9) 1.0146(8) 0.056(3) Uani 0.218(3) 1 d PDU C 2
F3B F -0.0235(18) 0.4852(14) 0.9637(15) 0.172(7) Uani 0.218(3) 1 d PDU C 2
S2 S 0.25407(5) 0.09136(4) 0.86555(3) 0.03851(15) Uani 1 1 d D . .
O4 O 0.2899(10) 0.1683(4) 0.8775(11) 0.053(2) Uani 0.67(5) 1 d PDU D 1
O5 O 0.3152(11) 0.0434(6) 0.8253(9) 0.060(2) Uani 0.67(5) 1 d PDU D 1
O6 O 0.1492(4) 0.0884(8) 0.8504(7) 0.055(2) Uani 0.67(5) 1 d PDU D 1
O4B O 0.274(2) 0.1725(7) 0.871(2) 0.054(5) Uani 0.33(5) 1 d PDU D 2
O5B O 0.3379(18) 0.0454(12) 0.8467(18) 0.056(5) Uani 0.33(5) 1 d PDU D 2
O6B O 0.1606(16) 0.073(2) 0.8369(18) 0.078(5) Uani 0.33(5) 1 d PDU D 2
C50 C 0.2534(2) 0.05197(17) 0.94760(18) 0.0572(8) Uani 1 1 d D D .
F4 F 0.2178(9) -0.0193(3) 0.9457(6) 0.0648(19) Uani 0.61(3) 1 d PDU D 1
F5 F 0.2038(11) 0.0936(5) 0.9904(5) 0.085(2) Uani 0.61(3) 1 d PDU D 1
F6 F 0.3485(5) 0.0470(6) 0.9665(8) 0.096(3) Uani 0.61(3) 1 d PDU D 1
F4B F 0.2390(14) -0.0236(4) 0.9528(12) 0.076(4) Uani 0.39(3) 1 d PDU D 2
F5B F 0.1746(12) 0.0860(8) 0.9787(8) 0.067(3) Uani 0.39(3) 1 d PDU D 2
F6B F 0.3319(11) 0.0690(13) 0.9857(7) 0.095(4) Uani 0.39(3) 1 d PDU D 2
C51 C 0.9979(10) 0.3979(7) 0.7347(7) 0.125(4) Uani 0.632(16) 1 d PDU E 1
H51A H 0.9672 0.3714 0.6973 0.187 Uiso 0.632(16) 1 calc PR E 1
H51B H 1.0340 0.3603 0.7618 0.187 Uiso 0.632(16) 1 calc PR E 1
H51C H 1.0447 0.4372 0.7187 0.187 Uiso 0.632(16) 1 calc PR E 1
C52 C 0.9194(9) 0.4351(7) 0.7743(6) 0.097(3) Uani 0.632(16) 1 d PDU E 1
H52A H 0.9505 0.4613 0.8123 0.116 Uiso 0.632(16) 1 calc PR E 1
H52B H 0.8852 0.4748 0.7474 0.116 Uiso 0.632(16) 1 calc PR E 1
O50 O 0.8484(11) 0.3810(9) 0.7969(7) 0.0836(19) Uani 0.632(16) 1 d PDU E 1
C53 C 0.7747(7) 0.4172(7) 0.8375(5) 0.091(2) Uani 0.632(16) 1 d PDU E 1
H53A H 0.8071 0.4391 0.8770 0.109 Uiso 0.632(16) 1 calc PR E 1
H53B H 0.7424 0.4599 0.8131 0.109 Uiso 0.632(16) 1 calc PR E 1
C54 C 0.7011(7) 0.3617(7) 0.8565(5) 0.093(3) Uani 0.632(16) 1 d PDU E 1
H54A H 0.6370 0.3746 0.8359 0.140 Uiso 0.632(16) 1 calc PR E 1
H54B H 0.6936 0.3624 0.9044 0.140 Uiso 0.632(16) 1 calc PR E 1
H54C H 0.7222 0.3101 0.8424 0.140 Uiso 0.632(16) 1 calc PR E 1
C51B C 0.9587(11) 0.4021(7) 0.7085(8) 0.102(4) Uani 0.368(16) 1 d PRDU E 2
H51D H 0.8990 0.3760 0.6915 0.153 Uiso 0.368(16) 1 calc PR E 2
H51E H 1.0168 0.3680 0.7038 0.153 Uiso 0.368(16) 1 calc PR E 2
H51F H 0.9701 0.4498 0.6838 0.153 Uiso 0.368(16) 1 calc PR E 2
C52B C 0.9438(16) 0.4207(14) 0.7784(9) 0.097(3) Uani 0.368(16) 1 d PDU E 2
H52C H 1.0016 0.4051 0.8058 0.117 Uiso 0.368(16) 1 calc PR E 2
H52D H 0.9288 0.4761 0.7855 0.117 Uiso 0.368(16) 1 calc PR E 2
O50B O 0.856(2) 0.3716(17) 0.7893(14) 0.089(3) Uani 0.368(16) 1 d PDU E 2
C53B C 0.7998(14) 0.3889(12) 0.8456(9) 0.091(3) Uani 0.368(16) 1 d PDU E 2
H53C H 0.7689 0.4405 0.8404 0.109 Uiso 0.368(16) 1 calc PR E 2
H53D H 0.8448 0.3909 0.8842 0.109 Uiso 0.368(16) 1 calc PR E 2
C54B C 0.7207(14) 0.3314(12) 0.8576(10) 0.087(5) Uani 0.368(16) 1 d PDU E 2
H54D H 0.6893 0.3171 0.8158 0.131 Uiso 0.368(16) 1 calc PR E 2
H54E H 0.6701 0.3534 0.8869 0.131 Uiso 0.368(16) 1 calc PR E 2
H54F H 0.7499 0.2853 0.8779 0.131 Uiso 0.368(16) 1 calc PR E 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 2.107(2) . ?
Fe1 N2 2.1436(19) . ?
Fe1 N6 2.190(2) . ?
Fe1 O1 2.202(3) . ?
Fe1 O1B 2.205(8) . ?
Fe1 N7 2.208(2) . ?
Fe1 N1 2.2693(19) . ?
N1 C1 1.471(3) . ?
N1 C14 1.484(3) . ?
N1 C2 1.493(3) . ?
N2 C3 1.338(3) . ?
N2 C6 1.387(3) . ?
N3 C7 1.303(3) . ?
N3 C8 1.465(6) . ?
N3 C8B 1.466(6) . ?
N3 H3 0.73(3) . ?
N4 C15 1.336(3) . ?
N4 C18 1.402(3) . ?
N5 C19 1.312(4) . ?
N5 C20B 1.476(7) . ?
N5 C20 1.480(6) . ?
N5 H5 0.86(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.489(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.408(3) . ?
C4 C5 1.372(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.410(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.394(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.519(7) . ?
C8 C13 1.525(7) . ?
C8 H8A 1.0000 . ?
C9 C10 1.538(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.529(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.502(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.531(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C8B C9B 1.519(8) . ?
C8B C13B 1.530(7) . ?
C8B H8B 1.0000 . ?
C9B C10B 1.537(7) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B C11B 1.525(9) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.505(9) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.537(8) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14 C15 1.492(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.404(4) . ?
C16 C17 1.366(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.408(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(4) . ?
C19 H19 0.9500 . ?
C20 C25 1.493(8) . ?
C20 C21 1.529(8) . ?
C20 H20A 1.0000 . ?
C21 C22 1.535(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.514(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.474(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.547(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C20B C25B 1.493(9) . ?
C20B C21B 1.525(7) . ?
C20B H20B 1.0000 . ?
C21B C22B 1.533(8) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.525(10) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.467(10) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.553(8) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
N6 C30 1.333(3) . ?
N6 C34 1.352(3) . ?
N7 C39 1.338(4) . ?
N7 C35 1.346(3) . ?
C30 C31 1.382(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.475(4) . ?
C35 C36 1.381(4) . ?
C36 C37 1.387(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.369(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
O1 S1 1.483(6) . ?
S1 O2 1.378(3) . ?
S1 O3 1.529(6) . ?
S1 C40 1.744(5) . ?
C40 F1 1.329(6) . ?
C40 F2 1.351(7) . ?
C40 F3 1.481(8) . ?
O1B S1B 1.437(8) . ?
S1B O2B 1.359(8) . ?
S1B C40B 1.705(10) . ?
C40B F2B 1.14(2) . ?
C40B F1B 1.39(3) . ?
C40B F3B 1.55(3) . ?
S2 O6B 1.414(7) . ?
S2 O5 1.425(5) . ?
S2 O5B 1.427(7) . ?
S2 O4B 1.435(7) . ?
S2 O4 1.436(4) . ?
S2 O6 1.437(4) . ?
S2 C50 1.806(4) . ?
C50 F5 1.311(6) . ?
C50 F4 1.323(5) . ?
C50 F4B 1.327(7) . ?
C50 F6 1.330(5) . ?
C50 F6B 1.338(7) . ?
C50 F5B 1.364(6) . ?
C51 C52 1.471(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 O50 1.411(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O50 C53 1.430(10) . ?
C53 C54 1.429(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C51B C52B 1.475(16) . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B O50B 1.461(15) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
O50B C53B 1.406(15) . ?
C53B C54B 1.474(15) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 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
N4 Fe1 N2 101.95(8) . . ?
N4 Fe1 N6 95.14(8) . . ?
N2 Fe1 N6 159.04(8) . . ?
N4 Fe1 O1 93.6(2) . . ?
N2 Fe1 O1 98.86(17) . . ?
N6 Fe1 O1 92.0(2) . . ?
N4 Fe1 O1B 99.1(9) . . ?
N2 Fe1 O1B 96.1(5) . . ?
N6 Fe1 O1B 93.0(7) . . ?
O1 Fe1 O1B 5.7(10) . . ?
N4 Fe1 N7 169.27(9) . . ?
N2 Fe1 N7 87.65(8) . . ?
N6 Fe1 N7 74.49(8) . . ?
O1 Fe1 N7 89.5(3) . . ?
O1B Fe1 N7 84.4(9) . . ?
N4 Fe1 N1 78.31(8) . . ?
N2 Fe1 N1 76.18(8) . . ?
N6 Fe1 N1 95.77(8) . . ?
O1 Fe1 N1 169.3(3) . . ?
O1B Fe1 N1 171.0(8) . . ?
N7 Fe1 N1 99.66(7) . . ?
C1 N1 C14 110.7(2) . . ?
C1 N1 C2 110.71(19) . . ?
C14 N1 C2 109.3(2) . . ?
C1 N1 Fe1 115.89(16) . . ?
C14 N1 Fe1 106.17(14) . . ?
C2 N1 Fe1 103.75(14) . . ?
C3 N2 C6 105.96(19) . . ?
C3 N2 Fe1 113.24(15) . . ?
C6 N2 Fe1 140.66(15) . . ?
C7 N3 C8 124.1(7) . . ?
C7 N3 C8B 125.4(7) . . ?
C8 N3 C8B 4.2(11) . . ?
C7 N3 H3 124(3) . . ?
C8 N3 H3 112(3) . . ?
C8B N3 H3 111(3) . . ?
C15 N4 C18 105.6(2) . . ?
C15 N4 Fe1 113.06(16) . . ?
C18 N4 Fe1 138.00(18) . . ?
C19 N5 C20B 122.3(6) . . ?
C19 N5 C20 124.3(6) . . ?
C20B N5 C20 2.8(12) . . ?
C19 N5 H5 117(3) . . ?
C20B N5 H5 119(3) . . ?
C20 N5 H5 116(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 108.33(19) . . ?
C3 C2 H2A 110.0 . . ?
N1 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
N1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 C4 111.2(2) . . ?
N2 C3 C2 119.7(2) . . ?
C4 C3 C2 129.2(2) . . ?
C5 C4 C3 106.8(2) . . ?
C5 C4 H4A 126.6 . . ?
C3 C4 H4A 126.6 . . ?
C4 C5 C6 106.4(2) . . ?
C4 C5 H5A 126.8 . . ?
C6 C5 H5A 126.8 . . ?
N2 C6 C7 120.2(2) . . ?
N2 C6 C5 109.7(2) . . ?
C7 C6 C5 130.1(2) . . ?
N3 C7 C6 126.3(2) . . ?
N3 C7 H7A 116.8 . . ?
C6 C7 H7A 116.8 . . ?
N3 C8 C9 106.2(9) . . ?
N3 C8 C13 114.4(11) . . ?
C9 C8 C13 111.7(8) . . ?
N3 C8 H8A 108.1 . . ?
C9 C8 H8A 108.1 . . ?
C13 C8 H8A 108.1 . . ?
C8 C9 C10 110.8(6) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 110.5(7) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 111.2(7) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 111.7(7) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C8 C13 C12 111.9(7) . . ?
C8 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C8 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N3 C8B C9B 114.3(11) . . ?
N3 C8B C13B 104.0(11) . . ?
C9B C8B C13B 111.4(8) . . ?
N3 C8B H8B 109.0 . . ?
C9B C8B H8B 109.0 . . ?
C13B C8B H8B 109.0 . . ?
C8B C9B C10B 110.5(7) . . ?
C8B C9B H9C 109.5 . . ?
C10B C9B H9C 109.5 . . ?
C8B C9B H9D 109.5 . . ?
C10B C9B H9D 109.5 . . ?
H9C C9B H9D 108.1 . . ?
C11B C10B C9B 110.9(7) . . ?
C11B C10B H10C 109.4 . . ?
C9B C10B H10C 109.4 . . ?
C11B C10B H10D 109.4 . . ?
C9B C10B H10D 109.4 . . ?
H10C C10B H10D 108.0 . . ?
C12B C11B C10B 111.3(8) . . ?
C12B C11B H11C 109.4 . . ?
C10B C11B H11C 109.4 . . ?
C12B C11B H11D 109.4 . . ?
C10B C11B H11D 109.4 . . ?
H11C C11B H11D 108.0 . . ?
C11B C12B C13B 110.8(7) . . ?
C11B C12B H12C 109.5 . . ?
C13B C12B H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C13B C12B H12D 109.5 . . ?
H12C C12B H12D 108.1 . . ?
C8B C13B C12B 110.7(7) . . ?
C8B C13B H13C 109.5 . . ?
C12B C13B H13C 109.5 . . ?
C8B C13B H13D 109.5 . . ?
C12B C13B H13D 109.5 . . ?
H13C C13B H13D 108.1 . . ?
N1 C14 C15 112.2(2) . . ?
N1 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
N1 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N4 C15 C16 111.8(2) . . ?
N4 C15 C14 121.3(2) . . ?
C16 C15 C14 126.7(2) . . ?
C17 C16 C15 106.2(2) . . ?
C17 C16 H16 126.9 . . ?
C15 C16 H16 126.9 . . ?
C16 C17 C18 107.5(2) . . ?
C16 C17 H17 126.3 . . ?
C18 C17 H17 126.3 . . ?
C19 C18 N4 120.7(2) . . ?
C19 C18 C17 130.3(2) . . ?
N4 C18 C17 108.8(2) . . ?
N5 C19 C18 125.7(3) . . ?
N5 C19 H19 117.1 . . ?
C18 C19 H19 117.1 . . ?
N5 C20 C25 112.0(8) . . ?
N5 C20 C21 111.7(8) . . ?
C25 C20 C21 111.0(7) . . ?
N5 C20 H20A 107.3 . . ?
C25 C20 H20A 107.3 . . ?
C21 C20 H20A 107.3 . . ?
C20 C21 C22 109.8(6) . . ?
C20 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C21 111.4(7) . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 111.1(7) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 112.0(6) . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C20 C25 C24 111.3(6) . . ?
C20 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C20 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N5 C20B C25B 110.1(9) . . ?
N5 C20B C21B 107.0(7) . . ?
C25B C20B C21B 111.6(8) . . ?
N5 C20B H20B 109.3 . . ?
C25B C20B H20B 109.3 . . ?
C21B C20B H20B 109.3 . . ?
C20B C21B C22B 110.3(6) . . ?
C20B C21B H21C 109.6 . . ?
C22B C21B H21C 109.6 . . ?
C20B C21B H21D 109.6 . . ?
C22B C21B H21D 109.6 . . ?
H21C C21B H21D 108.1 . . ?
C23B C22B C21B 110.3(7) . . ?
C23B C22B H22C 109.6 . . ?
C21B C22B H22C 109.6 . . ?
C23B C22B H22D 109.6 . . ?
C21B C22B H22D 109.6 . . ?
H22C C22B H22D 108.1 . . ?
C24B C23B C22B 112.7(7) . . ?
C24B C23B H23C 109.1 . . ?
C22B C23B H23C 109.1 . . ?
C24B C23B H23D 109.1 . . ?
C22B C23B H23D 109.1 . . ?
H23C C23B H23D 107.8 . . ?
C23B C24B C25B 112.8(7) . . ?
C23B C24B H24C 109.0 . . ?
C25B C24B H24C 109.0 . . ?
C23B C24B H24D 109.0 . . ?
C25B C24B H24D 109.0 . . ?
H24C C24B H24D 107.8 . . ?
C20B C25B C24B 109.5(7) . . ?
C20B C25B H25C 109.8 . . ?
C24B C25B H25C 109.8 . . ?
C20B C25B H25D 109.8 . . ?
C24B C25B H25D 109.8 . . ?
H25C C25B H25D 108.2 . . ?
C30 N6 C34 118.5(2) . . ?
C30 N6 Fe1 124.86(18) . . ?
C34 N6 Fe1 116.42(16) . . ?
C39 N7 C35 118.0(2) . . ?
C39 N7 Fe1 124.73(19) . . ?
C35 N7 Fe1 116.62(17) . . ?
N6 C30 C31 123.6(3) . . ?
N6 C30 H30 118.2 . . ?
C31 C30 H30 118.2 . . ?
C32 C31 C30 118.1(3) . . ?
C32 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
C31 C32 C33 119.4(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C34 119.6(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
N6 C34 C33 120.8(3) . . ?
N6 C34 C35 116.5(2) . . ?
C33 C34 C35 122.8(2) . . ?
N7 C35 C36 122.3(3) . . ?
N7 C35 C34 115.5(2) . . ?
C36 C35 C34 122.2(2) . . ?
C35 C36 C37 118.6(3) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
C38 C37 C36 118.9(3) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C39 C38 C37 119.2(3) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
N7 C39 C38 122.9(3) . . ?
N7 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
S1 O1 Fe1 132.1(5) . . ?
O2 S1 O1 112.8(3) . . ?
O2 S1 O3 121.5(3) . . ?
O1 S1 O3 116.5(4) . . ?
O2 S1 C40 109.2(3) . . ?
O1 S1 C40 103.0(3) . . ?
O3 S1 C40 88.6(4) . . ?
F1 C40 F2 106.2(5) . . ?
F1 C40 F3 115.6(5) . . ?
F2 C40 F3 108.9(5) . . ?
F1 C40 S1 110.9(4) . . ?
F2 C40 S1 111.4(4) . . ?
F3 C40 S1 103.8(4) . . ?
S1B O1B Fe1 155.9(13) . . ?
O2B S1B O1B 126.9(9) . . ?
O2B S1B C40B 116.8(9) . . ?
O1B S1B C40B 113.4(10) . . ?
F2B C40B F1B 112(2) . . ?
F2B C40B F3B 113(2) . . ?
F1B C40B F3B 105.2(19) . . ?
F2B C40B S1B 122.0(16) . . ?
F1B C40B S1B 108.6(14) . . ?
F3B C40B S1B 94.3(14) . . ?
O6B S2 O5 98.0(13) . . ?
O6B S2 O5B 117.3(8) . . ?
O5 S2 O5B 21.5(10) . . ?
O6B S2 O4B 114.7(10) . . ?
O5 S2 O4B 120.7(15) . . ?
O5B S2 O4B 114.9(10) . . ?
O6B S2 O4 124.8(16) . . ?
O5 S2 O4 116.6(6) . . ?
O5B S2 O4 107.5(14) . . ?
O4B S2 O4 10.2(19) . . ?
O6B S2 O6 16.5(16) . . ?
O5 S2 O6 114.5(5) . . ?
O5B S2 O6 133.5(13) . . ?
O4B S2 O6 103.6(14) . . ?
O4 S2 O6 113.2(5) . . ?
O6B S2 C50 107.1(14) . . ?
O5 S2 C50 108.4(8) . . ?
O5B S2 C50 92.4(12) . . ?
O4B S2 C50 107.1(17) . . ?
O4 S2 C50 101.2(9) . . ?
O6 S2 C50 100.5(6) . . ?
F5 C50 F4 110.5(5) . . ?
F5 C50 F4B 114.6(12) . . ?
F4 C50 F4B 14.2(11) . . ?
F5 C50 F6 109.0(5) . . ?
F4 C50 F6 107.0(5) . . ?
F4B C50 F6 93.0(9) . . ?
F5 C50 F6B 83.7(7) . . ?
F4 C50 F6B 120.3(10) . . ?
F4B C50 F6B 106.6(7) . . ?
F6 C50 F6B 25.5(7) . . ?
F5 C50 F5B 20.4(7) . . ?
F4 C50 F5B 98.0(9) . . ?
F4B C50 F5B 106.1(6) . . ?
F6 C50 F5B 129.1(7) . . ?
F6B C50 F5B 103.9(6) . . ?
F5 C50 S2 114.3(5) . . ?
F4 C50 S2 109.0(5) . . ?
F4B C50 S2 116.5(11) . . ?
F6 C50 S2 106.8(6) . . ?
F6B C50 S2 116.8(7) . . ?
F5B C50 S2 105.7(7) . . ?
O50 C52 C51 111.6(10) . . ?
O50 C52 H52A 109.3 . . ?
C51 C52 H52A 109.3 . . ?
O50 C52 H52B 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C52 O50 C53 111.2(10) . . ?
C54 C53 O50 109.7(8) . . ?
C54 C53 H53A 109.7 . . ?
O50 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
O50 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C52B C51B H51D 109.5 . . ?
C52B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C52B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
O50B C52B C51B 97.3(15) . . ?
O50B C52B H52C 112.3 . . ?
C51B C52B H52C 112.3 . . ?
O50B C52B H52D 112.3 . . ?
C51B C52B H52D 112.3 . . ?
H52C C52B H52D 109.9 . . ?
C53B O50B C52B 115.5(17) . . ?
O50B C53B C54B 112.2(15) . . ?
O50B C53B H53C 109.2 . . ?
C54B C53B H53C 109.2 . . ?
O50B C53B H53D 109.2 . . ?
C54B C53B H53D 109.2 . . ?
H53C C53B H53D 107.9 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O4B 0.73(3) 2.13(4) 2.85(2) 168(4) .
N3 H3 O4 0.73(3) 2.29(4) 2.991(10) 162(4) .
N5 H5 O6 0.86(4) 2.17(5) 3.011(11) 164(4) 3_556
N5 H5 O6B 0.86(4) 2.12(5) 2.98(2) 173(4) 3_556

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.14
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 1005084'
