# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

loop_
_publ_author_name
P.Chaudhuri
S.Mukherjee
E.Rentschler
T.Weyhermuller
;
K.Wieghardt
;

_publ_contact_author_name        'Professor Dr Phalguni Chaudhuri'
_publ_contact_author_address     
;
Max-Planck-Institut fur Strahlenchemie
Stiftstrasse 34-36
Mulheim an der Ruhr
D-45470
GERMANY
;

_publ_contact_author_email       CHAUDH@MPI-MUELHEIM.MPG.DE

_publ_section_title              
;
A unique series of dinuclear transition metal-polyradical
complexes with a m-phenylenediamine spacer as a ferromagnetic coupler
;

#===END

data_3
_database_code_CSD               199328

_audit_creation_method           SHELXL
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     '[C102 H132 Fe2 N6 O6], 0.5 Acetone'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C103.50 H135 Fe2 N6 O6.50'
_chemical_formula_weight         1678.88
_chemical_melting_point          ?
_chemical_compound_source        ?

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   25.374(2)
_cell_length_b                   15.7754(12)
_cell_length_c                   26.287(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.40(1)
_cell_angle_gamma                90.00
_cell_volume                     10094.2(13)
_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       'opaque block'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3608
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_type   'Gaussian, face-indexed'
_exptl_absorpt_correction_T_min  0.9608
_exptl_absorpt_correction_T_max  0.9850

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       '480 images at 0.7 deg. in \w and 630 sec.'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33764
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_sigmaI/netI    0.1149
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         23.50
_reflns_number_total             14847
_reflns_number_observed          9147
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
Refinement on F^2^ for ALL reflections except for 177 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
are based on F, with F set to zero for negative F^2^. The observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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 w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+13.7237P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14670
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_obs          0.0658
_refine_ls_wR_factor_all         0.1372
_refine_ls_wR_factor_obs         0.1120
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.137
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.137
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.81239(3) -0.07200(4) 0.02752(3) 0.0253(2) Uani 1 d . .
Fe2 Fe 0.98072(3) 0.12282(4) 0.25065(2) 0.0253(2) Uani 1 d . .
O1 O 0.73003(11) -0.0672(2) 0.00610(11) 0.0286(7) Uani 1 d . .
C1 C 0.7081(2) -0.0528(3) 0.0437(2) 0.0273(11) Uani 1 d . .
C2 C 0.6525(2) -0.0264(3) 0.0352(2) 0.0295(11) Uani 1 d . .
C3 C 0.6350(2) -0.0116(3) 0.0794(2) 0.0357(12) Uani 1 d . .
H3 H 0.5982(2) 0.0070(3) 0.0742(2) 0.043 Uiso 1 calc R .
C4 C 0.6684(2) -0.0224(3) 0.1324(2) 0.0345(12) Uani 1 d . .
C5 C 0.7216(2) -0.0489(3) 0.1412(2) 0.0338(12) Uani 1 d . .
H5 H 0.7439(2) -0.0577(3) 0.1764(2) 0.041 Uiso 1 calc R .
C6 C 0.7434(2) -0.0632(3) 0.0979(2) 0.0280(11) Uani 1 d . .
N7 N 0.79495(14) -0.0840(2) 0.10000(14) 0.0244(9) Uani 1 d . .
C8 C 0.8347(2) -0.0939(3) 0.1502(2) 0.0252(11) Uani 1 d . .
C9 C 0.8598(2) -0.1730(3) 0.1644(2) 0.0281(11) Uani 1 d . .
H9 H 0.8490(2) -0.2206(3) 0.1417(2) 0.034 Uiso 1 calc R .
C10 C 0.9001(2) -0.1806(3) 0.2118(2) 0.0302(11) Uani 1 d . .
H10 H 0.9157(2) -0.2348(3) 0.2224(2) 0.036 Uiso 1 calc R .
C11 C 0.9186(2) -0.1119(3) 0.2442(2) 0.0273(11) Uani 1 d . .
H11 H 0.9474(2) -0.1185(3) 0.2761(2) 0.033 Uiso 1 calc R .
C12 C 0.8948(2) -0.0321(3) 0.2298(2) 0.0253(11) Uani 1 d . .
C13 C 0.8523(2) -0.0249(3) 0.1836(2) 0.0233(10) Uani 1 d . .
H13 H 0.8348(2) 0.0284(3) 0.1744(2) 0.028 Uiso 1 calc R .
N14 N 0.91627(14) 0.0419(2) 0.25959(14) 0.0270(9) Uani 1 d . .
C15 C 0.9068(2) 0.0531(2) 0.3063(2) 0.0251(11) Uani 1 d . .
C16 C 0.8747(2) 0.0002(3) 0.3293(2) 0.0309(11) Uani 1 d . .
H16 H 0.8545(2) -0.0452(3) 0.3093(2) 0.037 Uiso 1 calc R .
C17 C 0.8723(2) 0.0135(3) 0.3796(2) 0.0322(12) Uani 1 d . .
C18 C 0.9023(2) 0.0834(3) 0.4087(2) 0.0339(12) Uani 1 d . .
H18 H 0.9010(2) 0.0914(3) 0.4441(2) 0.041 Uiso 1 calc R .
C19 C 0.9329(2) 0.1395(3) 0.3889(2) 0.0290(11) Uani 1 d . .
O20 O 0.95963(12) 0.1760(2) 0.31132(11) 0.0269(7) Uani 1 d . .
C20 C 0.9341(2) 0.1268(3) 0.3357(2) 0.0252(11) Uani 1 d . .
C21 C 0.6169(2) -0.0115(3) -0.0219(2) 0.0409(13) Uani 1 d . .
C22 C 0.6410(2) 0.0594(3) -0.0476(2) 0.0493(14) Uani 1 d . .
H22A H 0.6786(2) 0.0446(3) -0.0472(2) 0.074 Uiso 1 calc R .
H22B H 0.6415(2) 0.1121(3) -0.0277(2) 0.074 Uiso 1 calc R .
H22C H 0.6185(2) 0.0672(3) -0.0843(2) 0.074 Uiso 1 calc R .
C23 C 0.6129(2) -0.0936(3) -0.0545(2) 0.0513(15) Uani 1 d . .
H23A H 0.5973(2) -0.1389(3) -0.0377(2) 0.077 Uiso 1 calc R .
H23B H 0.6496(2) -0.1101(3) -0.0561(2) 0.077 Uiso 1 calc R .
H23C H 0.5892(2) -0.0839(3) -0.0905(2) 0.077 Uiso 1 calc R .
C24 C 0.5581(2) 0.0130(4) -0.0228(2) 0.057(2) Uani 1 d . .
H24A H 0.5421(2) -0.0322(4) -0.0063(2) 0.085 Uiso 1 calc R .
H24B H 0.5359(2) 0.0209(4) -0.0596(2) 0.085 Uiso 1 calc R .
H24C H 0.5589(2) 0.0658(4) -0.0030(2) 0.085 Uiso 1 calc R .
C25 C 0.6465(2) -0.0017(3) 0.1799(2) 0.0480(14) Uani 1 d . .
C26 C 0.6768(3) 0.0735(5) 0.2084(3) 0.110(3) Uani 1 d . .
H26A H 0.7164(3) 0.0625(5) 0.2180(3) 0.165 Uiso 1 calc R .
H26B H 0.6657(3) 0.0841(5) 0.2406(3) 0.165 Uiso 1 calc R .
H26C H 0.6683(3) 0.1233(5) 0.1852(3) 0.165 Uiso 1 calc R .
C27 C 0.6568(3) -0.0779(4) 0.2190(2) 0.076(2) Uani 1 d . .
H27A H 0.6372(3) -0.1278(4) 0.2009(2) 0.114 Uiso 1 calc R .
H27B H 0.6435(3) -0.0638(4) 0.2495(2) 0.114 Uiso 1 calc R .
H27C H 0.6963(3) -0.0901(4) 0.2311(2) 0.114 Uiso 1 calc R .
C28 C 0.5851(2) 0.0134(4) 0.1646(2) 0.069(2) Uani 1 d . .
H28A H 0.5659(2) -0.0365(4) 0.1461(2) 0.103 Uiso 1 calc R .
H28B H 0.5761(2) 0.0629(4) 0.1412(2) 0.103 Uiso 1 calc R .
H28C H 0.5735(2) 0.0237(4) 0.1967(2) 0.103 Uiso 1 calc R .
C29 C 0.8393(2) -0.0441(3) 0.4067(2) 0.0409(13) Uani 1 d . .
C30 C 0.8805(2) -0.0939(3) 0.4503(2) 0.054(2) Uani 1 d . .
H30A H 0.9039(2) -0.0542(3) 0.4755(2) 0.082 Uiso 1 calc R .
H30B H 0.9034(2) -0.1292(3) 0.4344(2) 0.082 Uiso 1 calc R .
H30C H 0.8606(2) -0.1301(3) 0.4690(2) 0.082 Uiso 1 calc R .
C31 C 0.8035(2) -0.1077(3) 0.3681(2) 0.058(2) Uani 1 d . .
H31A H 0.7768(2) -0.0769(3) 0.3398(2) 0.087 Uiso 1 calc R .
H31B H 0.7839(2) -0.1438(3) 0.3871(2) 0.087 Uiso 1 calc R .
H31C H 0.8267(2) -0.1429(3) 0.3525(2) 0.087 Uiso 1 calc R .
C32 C 0.8016(2) 0.0089(3) 0.4309(2) 0.053(2) Uani 1 d . .
H32A H 0.7754(2) 0.0405(3) 0.4027(2) 0.079 Uiso 1 calc R .
H32B H 0.8239(2) 0.0488(3) 0.4568(2) 0.079 Uiso 1 calc R .
H32C H 0.7816(2) -0.0287(3) 0.4486(2) 0.079 Uiso 1 calc R .
C33 C 0.9661(2) 0.2129(3) 0.4215(2) 0.0342(12) Uani 1 d . .
C34 C 0.9447(2) 0.2979(3) 0.3956(2) 0.0405(13) Uani 1 d . .
H34A H 0.9474(2) 0.2988(3) 0.3591(2) 0.061 Uiso 1 calc R .
H34B H 0.9669(2) 0.3441(3) 0.4158(2) 0.061 Uiso 1 calc R .
H34C H 0.9063(2) 0.3053(3) 0.3953(2) 0.061 Uiso 1 calc R .
C35 C 0.9611(2) 0.2147(3) 0.4783(2) 0.0479(14) Uani 1 d . .
H35A H 0.9745(2) 0.1610(3) 0.4959(2) 0.072 Uiso 1 calc R .
H35B H 0.9225(2) 0.2227(3) 0.4773(2) 0.072 Uiso 1 calc R .
H35C H 0.9831(2) 0.2615(3) 0.4978(2) 0.072 Uiso 1 calc R .
C36 C 1.0272(2) 0.2027(3) 0.4248(2) 0.0406(13) Uani 1 d . .
H36A H 1.0315(2) 0.2014(3) 0.3889(2) 0.061 Uiso 1 calc R .
H36B H 1.0411(2) 0.1497(3) 0.4431(2) 0.061 Uiso 1 calc R .
H36C H 1.0480(2) 0.2506(3) 0.4444(2) 0.061 Uiso 1 calc R .
O41 O 0.81018(11) -0.0390(2) -0.04703(11) 0.0267(7) Uani 1 d . .
C41 C 0.8018(2) 0.0398(3) -0.0594(2) 0.0247(11) Uani 1 d . .
C42 C 0.7926(2) 0.0714(3) -0.1120(2) 0.0243(10) Uani 1 d . .
C43 C 0.7800(2) 0.1560(3) -0.1198(2) 0.0278(11) Uani 1 d . .
H43 H 0.7725(2) 0.1774(3) -0.1549(2) 0.033 Uiso 1 calc R .
C44 C 0.7776(2) 0.2140(3) -0.0788(2) 0.0278(11) Uani 1 d . .
C45 C 0.7893(2) 0.1850(3) -0.0280(2) 0.0285(11) Uani 1 d . .
H45 H 0.7888(2) 0.2230(3) -0.0001(2) 0.034 Uiso 1 calc R .
C46 C 0.8023(2) 0.0984(3) -0.0165(2) 0.0235(10) Uani 1 d . .
N47 N 0.81578(14) 0.0625(2) 0.03124(14) 0.0250(8) Uani 1 d . .
C48 C 0.8192(2) 0.1134(2) 0.0770(2) 0.0224(10) Uani 1 d . .
C49 C 0.7726(2) 0.1367(2) 0.0913(2) 0.0289(11) Uani 1 d . .
H49 H 0.7371(2) 0.1232(2) 0.0690(2) 0.035 Uiso 1 calc R .
C50 C 0.7785(2) 0.1801(2) 0.1387(2) 0.0287(11) Uani 1 d . .
H50 H 0.7466(2) 0.1961(2) 0.1486(2) 0.034 Uiso 1 calc R .
C51 C 0.8298(2) 0.2006(2) 0.1716(2) 0.0250(11) Uani 1 d . .
H51 H 0.8333(2) 0.2297(2) 0.2040(2) 0.030 Uiso 1 calc R .
C52 C 0.8760(2) 0.1780(2) 0.1567(2) 0.0246(11) Uani 1 d . .
C53 C 0.8704(2) 0.1357(2) 0.1093(2) 0.0242(11) Uani 1 d . .
H53 H 0.9023(2) 0.1218(2) 0.0989(2) 0.029 Uiso 1 calc R .
N54 N 0.93035(14) 0.1963(2) 0.18957(13) 0.0242(9) Uani 1 d . .
C55 C 0.9487(2) 0.2762(2) 0.1894(2) 0.0217(10) Uani 1 d . .
C56 C 0.9185(2) 0.3465(2) 0.1625(2) 0.0231(10) Uani 1 d . .
H56 H 0.8807(2) 0.3401(2) 0.1441(2) 0.028 Uiso 1 calc R .
C57 C 0.9433(2) 0.4228(3) 0.1630(2) 0.0236(10) Uani 1 d . .
C58 C 1.0010(2) 0.4286(3) 0.1879(2) 0.0274(11) Uani 1 d . .
H58 H 1.0185(2) 0.4812(3) 0.1856(2) 0.033 Uiso 1 calc R .
C59 C 1.0331(2) 0.3639(2) 0.2147(2) 0.0256(11) Uani 1 d . .
O60 O 1.02890(11) 0.2222(2) 0.24744(11) 0.0261(7) Uani 1 d . .
C60 C 1.0059(2) 0.2861(3) 0.2194(2) 0.0248(11) Uani 1 d . .
C61 C 0.7952(2) 0.0113(3) -0.1569(2) 0.0285(11) Uani 1 d . .
C62 C 0.8519(2) -0.0315(3) -0.1436(2) 0.0369(12) Uani 1 d . .
H62A H 0.8534(2) -0.0699(3) -0.1725(2) 0.055 Uiso 1 calc R .
H62B H 0.8580(2) -0.0638(3) -0.1106(2) 0.055 Uiso 1 calc R .
H62C H 0.8805(2) 0.0119(3) -0.1392(2) 0.055 Uiso 1 calc R .
C63 C 0.7872(2) 0.0578(3) -0.2098(2) 0.0364(12) Uani 1 d . .
H63A H 0.7893(2) 0.0170(3) -0.2373(2) 0.055 Uiso 1 calc R .
H63B H 0.8161(2) 0.1005(3) -0.2061(2) 0.055 Uiso 1 calc R .
H63C H 0.7512(2) 0.0856(3) -0.2199(2) 0.055 Uiso 1 calc R .
C64 C 0.7497(2) -0.0566(3) -0.1647(2) 0.0354(12) Uani 1 d . .
H64A H 0.7516(2) -0.0949(3) -0.1935(2) 0.053 Uiso 1 calc R .
H64B H 0.7137(2) -0.0290(3) -0.1737(2) 0.053 Uiso 1 calc R .
H64C H 0.7551(2) -0.0891(3) -0.1319(2) 0.053 Uiso 1 calc R .
C65 C 0.7608(2) 0.3060(3) -0.0945(2) 0.0341(12) Uani 1 d . .
C66 C 0.7650(2) 0.3618(3) -0.0459(2) 0.0410(13) Uani 1 d . .
H66A H 0.7419(2) 0.3381(3) -0.0251(2) 0.062 Uiso 1 calc R .
H66B H 0.7524(2) 0.4193(3) -0.0575(2) 0.062 Uiso 1 calc R .
H66C H 0.8033(2) 0.3638(3) -0.0240(2) 0.062 Uiso 1 calc R .
C67 C 0.7006(2) 0.3056(3) -0.1294(2) 0.0490(15) Uani 1 d . .
H67A H 0.6770(2) 0.2812(3) -0.1093(2) 0.073 Uiso 1 calc R .
H67B H 0.6976(2) 0.2715(3) -0.1612(2) 0.073 Uiso 1 calc R .
H67C H 0.6888(2) 0.3638(3) -0.1397(2) 0.073 Uiso 1 calc R .
C68 C 0.7969(2) 0.3440(3) -0.1262(2) 0.0445(14) Uani 1 d . .
H68A H 0.7945(2) 0.3089(3) -0.1575(2) 0.067 Uiso 1 calc R .
H68B H 0.8350(2) 0.3461(3) -0.1040(2) 0.067 Uiso 1 calc R .
H68C H 0.7842(2) 0.4016(3) -0.1375(2) 0.067 Uiso 1 calc R .
C69 C 0.9119(2) 0.5018(2) 0.1367(2) 0.0274(11) Uani 1 d . .
C70 C 0.9175(2) 0.5715(3) 0.1787(2) 0.0393(13) Uani 1 d . .
H70A H 0.9565(2) 0.5839(3) 0.1949(2) 0.059 Uiso 1 calc R .
H70B H 0.9009(2) 0.5521(3) 0.2061(2) 0.059 Uiso 1 calc R .
H70C H 0.8987(2) 0.6228(3) 0.1619(2) 0.059 Uiso 1 calc R .
C71 C 0.9363(2) 0.5348(3) 0.0935(2) 0.0475(14) Uani 1 d . .
H71A H 0.9756(2) 0.5460(3) 0.1088(2) 0.071 Uiso 1 calc R .
H71B H 0.9176(2) 0.5873(3) 0.0785(2) 0.071 Uiso 1 calc R .
H71C H 0.9314(2) 0.4922(3) 0.0654(2) 0.071 Uiso 1 calc R .
C72 C 0.8506(2) 0.4845(3) 0.1125(2) 0.0433(13) Uani 1 d . .
H72A H 0.8348(2) 0.4633(3) 0.1400(2) 0.065 Uiso 1 calc R .
H72B H 0.8458(2) 0.4419(3) 0.0843(2) 0.065 Uiso 1 calc R .
H72C H 0.8321(2) 0.5370(3) 0.0975(2) 0.065 Uiso 1 calc R .
C73 C 1.0954(2) 0.3717(3) 0.2391(2) 0.0346(12) Uani 1 d . .
C74 C 1.1252(2) 0.2984(3) 0.2202(2) 0.0396(13) Uani 1 d . .
H74A H 1.1649(2) 0.3041(3) 0.2360(2) 0.059 Uiso 1 calc R .
H74B H 1.1169(2) 0.3002(3) 0.1814(2) 0.059 Uiso 1 calc R .
H74C H 1.1128(2) 0.2442(3) 0.2310(2) 0.059 Uiso 1 calc R .
C75 C 1.1173(2) 0.4550(3) 0.2222(2) 0.0409(13) Uani 1 d . .
H75A H 1.1571(2) 0.4584(3) 0.2383(2) 0.061 Uiso 1 calc R .
H75B H 1.0994(2) 0.5033(3) 0.2340(2) 0.061 Uiso 1 calc R .
H75C H 1.1092(2) 0.4564(3) 0.1834(2) 0.061 Uiso 1 calc R .
C76 C 1.1080(2) 0.3705(3) 0.2997(2) 0.0459(14) Uani 1 d . .
H76A H 1.1478(2) 0.3755(3) 0.3157(2) 0.069 Uiso 1 calc R .
H76B H 1.0950(2) 0.3172(3) 0.3110(2) 0.069 Uiso 1 calc R .
H76C H 1.0894(2) 0.4182(3) 0.3113(2) 0.069 Uiso 1 calc R .
O81 O 0.81341(12) -0.1931(2) 0.00290(11) 0.0259(7) Uani 1 d . .
C81 C 0.8606(2) -0.2206(2) 0.0015(2) 0.0240(11) Uani 1 d . .
C82 C 0.8681(2) -0.2957(2) -0.0264(2) 0.0240(10) Uani 1 d . .
C83 C 0.9212(2) -0.3168(3) -0.0236(2) 0.0266(11) Uani 1 d . .
H83 H 0.9267(2) -0.3666(3) -0.0418(2) 0.032 Uiso 1 calc R .
C84 C 0.9694(2) -0.2699(2) 0.0044(2) 0.0239(11) Uani 1 d . .
C85 C 0.9617(2) -0.1984(2) 0.0302(2) 0.0246(11) Uani 1 d . .
H85 H 0.9927(2) -0.1663(2) 0.0492(2) 0.029 Uiso 1 calc R .
C86 C 0.9084(2) -0.1710(2) 0.0292(2) 0.0231(10) Uani 1 d . .
N87 N 0.89559(14) -0.0992(2) 0.05007(13) 0.0232(9) Uani 1 d . .
C88 C 0.9384(2) -0.0415(2) 0.0745(2) 0.0221(10) Uani 1 d . .
C89 C 0.9589(2) 0.0148(2) 0.0437(2) 0.0239(10) Uani 1 d . .
H89 H 0.9467(2) 0.0120(2) 0.0061(2) 0.029 Uiso 1 calc R .
C90 C 0.9972(2) 0.0747(3) 0.0687(2) 0.0229(10) Uani 1 d . .
H90 H 1.0120(2) 0.1122(3) 0.0480(2) 0.027 Uiso 1 calc R .
C91 C 1.0142(2) 0.0808(3) 0.1233(2) 0.0247(10) Uani 1 d . .
H91 H 1.0392(2) 0.1241(3) 0.1399(2) 0.030 Uiso 1 calc R .
C92 C 0.9948(2) 0.0238(2) 0.1538(2) 0.0215(10) Uani 1 d . .
C93 C 0.9571(2) -0.0380(2) 0.1291(2) 0.0223(10) Uani 1 d . .
H93 H 0.9443(2) -0.0780(2) 0.1499(2) 0.027 Uiso 1 calc R .
N94 N 1.01153(14) 0.0319(2) 0.20974(13) 0.0241(9) Uani 1 d . .
C95 C 1.0383(2) -0.0318(3) 0.2398(2) 0.0252(11) Uani 1 d . .
C96 C 1.0538(2) -0.1103(3) 0.2214(2) 0.0306(11) Uani 1 d . .
H96 H 1.0473(2) -0.1198(3) 0.1845(2) 0.037 Uiso 1 calc R .
C97 C 1.0778(2) -0.1715(3) 0.2568(2) 0.0320(12) Uani 1 d . .
C98 C 1.0884(2) -0.1544(3) 0.3119(2) 0.0324(12) Uani 1 d . .
H98 H 1.1052(2) -0.1981(3) 0.3358(2) 0.039 Uiso 1 calc R .
C99 C 1.0764(2) -0.0807(3) 0.3333(2) 0.0265(11) Uani 1 d . .
O100 O 1.03445(12) 0.0561(2) 0.30984(11) 0.0269(7) Uani 1 d . .
C100 C 1.0501(2) -0.0159(3) 0.2960(2) 0.0246(10) Uani 1 d . .
C101 C 0.8180(2) -0.3455(3) -0.0584(2) 0.0291(11) Uani 1 d . .
C102 C 0.7813(2) -0.2881(3) -0.1013(2) 0.0380(13) Uani 1 d . .
H10A H 0.7492(2) -0.3203(3) -0.1217(2) 0.057 Uiso 1 calc R .
H10B H 0.8021(2) -0.2680(3) -0.1251(2) 0.057 Uiso 1 calc R .
H10C H 0.7690(2) -0.2395(3) -0.0844(2) 0.057 Uiso 1 calc R .
C103 C 0.8346(2) -0.4219(3) -0.0865(2) 0.0429(13) Uani 1 d . .
H10D H 0.8015(2) -0.4522(3) -0.1066(2) 0.064 Uiso 1 calc R .
H10E H 0.8578(2) -0.4601(3) -0.0601(2) 0.064 Uiso 1 calc R .
H10F H 0.8550(2) -0.4022(3) -0.1108(2) 0.064 Uiso 1 calc R .
C104 C 0.7852(2) -0.3786(3) -0.0214(2) 0.0370(12) Uani 1 d . .
H10G H 0.7531(2) -0.4104(3) -0.0422(2) 0.056 Uiso 1 calc R .
H10H H 0.7729(2) -0.3306(3) -0.0040(2) 0.056 Uiso 1 calc R .
H10I H 0.8085(2) -0.4158(3) 0.0055(2) 0.056 Uiso 1 calc R .
C105 C 1.0260(2) -0.3010(2) 0.0021(2) 0.0263(11) Uani 1 d . .
C106 C 1.0266(2) -0.3103(3) -0.0556(2) 0.0342(12) Uani 1 d . .
H10J H 0.9973(2) -0.3492(3) -0.0741(2) 0.051 Uiso 1 calc R .
H10K H 1.0622(2) -0.3328(3) -0.0568(2) 0.051 Uiso 1 calc R .
H10L H 1.0205(2) -0.2547(3) -0.0730(2) 0.051 Uiso 1 calc R .
C107 C 1.0382(2) -0.3875(3) 0.0301(2) 0.0355(12) Uani 1 d . .
H10M H 1.0092(2) -0.4278(3) 0.0130(2) 0.053 Uiso 1 calc R .
H10N H 1.0393(2) -0.3810(3) 0.0675(2) 0.053 Uiso 1 calc R .
H10O H 1.0737(2) -0.4086(3) 0.0277(2) 0.053 Uiso 1 calc R .
C108 C 1.0719(2) -0.2402(3) 0.0299(2) 0.0328(12) Uani 1 d . .
H10P H 1.0722(2) -0.2336(3) 0.0671(2) 0.049 Uiso 1 calc R .
H10Q H 1.0657(2) -0.1849(3) 0.0122(2) 0.049 Uiso 1 calc R .
H10R H 1.1073(2) -0.2631(3) 0.0284(2) 0.049 Uiso 1 calc R .
C109 C 1.0901(2) -0.2609(3) 0.2407(2) 0.0412(13) Uani 1 d . .
C110 C 1.1512(2) -0.2824(3) 0.2638(2) 0.0437(14) Uani 1 d . .
H11A H 1.1615(2) -0.2765(3) 0.3024(2) 0.066 Uiso 1 calc R .
H11B H 1.1733(2) -0.2436(3) 0.2491(2) 0.066 Uiso 1 calc R .
H11C H 1.1577(2) -0.3409(3) 0.2545(2) 0.066 Uiso 1 calc R .
C111 C 1.0551(2) -0.3238(3) 0.2624(2) 0.057(2) Uani 1 d . .
H11D H 1.0640(2) -0.3182(3) 0.3010(2) 0.086 Uiso 1 calc R .
H11E H 1.0629(2) -0.3818(3) 0.2533(2) 0.086 Uiso 1 calc R .
H11F H 1.0160(2) -0.3114(3) 0.2466(2) 0.086 Uiso 1 calc R .
C112 C 1.0755(3) -0.2707(3) 0.1806(2) 0.067(2) Uani 1 d . .
H11G H 1.0839(3) -0.3286(3) 0.1718(2) 0.100 Uiso 1 calc R .
H11H H 1.0970(3) -0.2303(3) 0.1662(2) 0.100 Uiso 1 calc R .
H11I H 1.0362(3) -0.2596(3) 0.1651(2) 0.100 Uiso 1 calc R .
C113 C 1.0885(2) -0.0660(3) 0.3927(2) 0.0271(11) Uani 1 d . .
C114 C 1.1166(2) -0.1425(3) 0.4246(2) 0.0365(12) Uani 1 d . .
H11J H 1.1238(2) -0.1306(3) 0.4626(2) 0.055 Uiso 1 calc R .
H11K H 1.1514(2) -0.1536(3) 0.4167(2) 0.055 Uiso 1 calc R .
H11L H 1.0927(2) -0.1922(3) 0.4152(2) 0.055 Uiso 1 calc R .
C115 C 1.0345(2) -0.0499(3) 0.4068(2) 0.0354(12) Uani 1 d . .
H11M H 1.0425(2) -0.0404(3) 0.4451(2) 0.053 Uiso 1 calc R .
H11N H 1.0104(2) -0.0992(3) 0.3966(2) 0.053 Uiso 1 calc R .
H11O H 1.0163(2) 0.0003(3) 0.3877(2) 0.053 Uiso 1 calc R .
C116 C 1.1267(2) 0.0107(3) 0.4084(2) 0.0371(12) Uani 1 d . .
H11P H 1.1347(2) 0.0205(3) 0.4466(2) 0.056 Uiso 1 calc R .
H11Q H 1.1088(2) 0.0609(3) 0.3891(2) 0.056 Uiso 1 calc R .
H11R H 1.1611(2) -0.0003(3) 0.3994(2) 0.056 Uiso 1 calc R .
O200 O 0.7178(5) 0.1555(8) 0.3493(6) 0.167(6) Uani 0.50 d P .
C200 C 0.7610(8) 0.1935(11) 0.3538(10) 0.129(8) Uani 0.50 d P .
C202 C 0.7851(7) 0.2130(10) 0.3115(7) 0.120(6) Uani 0.50 d P .
H20A H 0.7636(7) 0.1858(10) 0.2787(7) 0.179 Uiso 0.50 calc PR .
H20B H 0.8229(7) 0.1918(10) 0.3208(7) 0.179 Uiso 0.50 calc PR .
H20C H 0.7851(7) 0.2745(10) 0.3063(7) 0.179 Uiso 0.50 calc PR .
C201 C 0.7897(7) 0.2315(9) 0.4106(8) 0.126(6) Uani 0.50 d P .
H20D H 0.7695(7) 0.2138(9) 0.4355(8) 0.188 Uiso 0.50 calc PR .
H20E H 0.7899(7) 0.2936(9) 0.4085(8) 0.188 Uiso 0.50 calc PR .
H20F H 0.8276(7) 0.2108(9) 0.4229(8) 0.188 Uiso 0.50 calc PR .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0230(4) 0.0226(3) 0.0310(4) -0.0030(3) 0.0088(3) 0.0011(3)
Fe2 0.0277(4) 0.0204(3) 0.0274(4) 0.0013(3) 0.0073(3) 0.0006(3)
O1 0.022(2) 0.035(2) 0.030(2) -0.0062(15) 0.0094(15) 0.0008(14)
C1 0.023(3) 0.025(3) 0.033(3) -0.005(2) 0.008(2) -0.005(2)
C2 0.026(3) 0.027(3) 0.037(3) 0.000(2) 0.011(2) -0.001(2)
C3 0.022(3) 0.042(3) 0.044(3) -0.002(3) 0.012(3) 0.004(2)
C4 0.028(3) 0.041(3) 0.039(3) -0.011(2) 0.018(3) -0.006(2)
C5 0.027(3) 0.042(3) 0.034(3) -0.002(2) 0.010(2) -0.006(2)
C6 0.026(3) 0.026(3) 0.033(3) -0.006(2) 0.011(2) -0.003(2)
N7 0.019(2) 0.023(2) 0.031(2) -0.005(2) 0.008(2) -0.002(2)
C8 0.023(3) 0.028(3) 0.027(3) -0.001(2) 0.011(2) -0.005(2)
C9 0.032(3) 0.018(2) 0.036(3) -0.004(2) 0.013(2) -0.002(2)
C10 0.035(3) 0.023(3) 0.034(3) 0.003(2) 0.010(2) 0.002(2)
C11 0.032(3) 0.022(2) 0.027(3) 0.002(2) 0.006(2) -0.001(2)
C12 0.029(3) 0.024(3) 0.024(3) -0.003(2) 0.010(2) -0.006(2)
C13 0.022(3) 0.021(2) 0.030(3) -0.001(2) 0.014(2) 0.001(2)
N14 0.030(2) 0.023(2) 0.027(2) -0.001(2) 0.007(2) -0.003(2)
C15 0.027(3) 0.022(2) 0.026(3) -0.001(2) 0.007(2) -0.003(2)
C16 0.029(3) 0.033(3) 0.029(3) -0.003(2) 0.007(2) -0.005(2)
C17 0.029(3) 0.033(3) 0.035(3) -0.004(2) 0.009(2) -0.002(2)
C18 0.035(3) 0.038(3) 0.030(3) -0.004(2) 0.012(2) 0.000(2)
C19 0.031(3) 0.030(3) 0.026(3) -0.002(2) 0.008(2) -0.003(2)
O20 0.031(2) 0.022(2) 0.027(2) -0.0004(14) 0.0078(15) 0.0018(14)
C20 0.027(3) 0.019(2) 0.031(3) 0.005(2) 0.009(2) 0.003(2)
C21 0.022(3) 0.057(3) 0.044(3) 0.002(3) 0.011(3) 0.006(3)
C22 0.037(3) 0.064(4) 0.044(3) 0.017(3) 0.007(3) 0.013(3)
C23 0.033(3) 0.072(4) 0.045(3) -0.007(3) 0.004(3) -0.011(3)
C24 0.036(3) 0.085(4) 0.048(4) 0.006(3) 0.008(3) 0.014(3)
C25 0.040(4) 0.063(4) 0.047(3) -0.007(3) 0.021(3) 0.005(3)
C26 0.109(6) 0.137(6) 0.116(6) -0.095(5) 0.085(5) -0.075(5)
C27 0.070(5) 0.111(5) 0.054(4) -0.007(4) 0.028(4) 0.005(4)
C28 0.050(4) 0.099(5) 0.069(4) -0.026(4) 0.036(3) -0.008(4)
C29 0.050(4) 0.042(3) 0.034(3) -0.005(2) 0.016(3) -0.020(3)
C30 0.071(4) 0.047(3) 0.050(4) 0.002(3) 0.025(3) -0.016(3)
C31 0.070(4) 0.065(4) 0.046(3) -0.011(3) 0.026(3) -0.037(3)
C32 0.045(4) 0.071(4) 0.047(3) -0.007(3) 0.023(3) -0.021(3)
C33 0.045(3) 0.032(3) 0.029(3) -0.003(2) 0.016(2) -0.008(2)
C34 0.055(4) 0.027(3) 0.041(3) -0.009(2) 0.015(3) -0.002(2)
C35 0.062(4) 0.041(3) 0.039(3) -0.010(3) 0.012(3) -0.019(3)
C36 0.042(3) 0.037(3) 0.041(3) -0.004(2) 0.008(3) -0.008(3)
O41 0.027(2) 0.021(2) 0.033(2) 0.0001(14) 0.0098(15) 0.0004(14)
C41 0.018(3) 0.025(3) 0.032(3) -0.001(2) 0.009(2) -0.003(2)
C42 0.016(2) 0.021(2) 0.033(3) -0.004(2) 0.001(2) -0.001(2)
C43 0.023(3) 0.031(3) 0.027(3) 0.004(2) 0.004(2) -0.002(2)
C44 0.024(3) 0.024(2) 0.033(3) -0.004(2) 0.004(2) 0.000(2)
C45 0.024(3) 0.022(3) 0.037(3) -0.006(2) 0.005(2) 0.000(2)
C46 0.015(2) 0.026(3) 0.029(3) 0.002(2) 0.004(2) 0.001(2)
N47 0.019(2) 0.022(2) 0.033(2) -0.005(2) 0.006(2) 0.002(2)
C48 0.022(3) 0.017(2) 0.027(3) -0.002(2) 0.006(2) -0.001(2)
C49 0.025(3) 0.023(2) 0.037(3) -0.003(2) 0.007(2) -0.002(2)
C50 0.027(3) 0.020(2) 0.043(3) 0.000(2) 0.017(2) 0.002(2)
C51 0.026(3) 0.021(2) 0.027(3) -0.006(2) 0.006(2) -0.001(2)
C52 0.027(3) 0.016(2) 0.030(3) 0.007(2) 0.006(2) 0.002(2)
C53 0.026(3) 0.017(2) 0.032(3) 0.003(2) 0.011(2) 0.004(2)
N54 0.028(2) 0.016(2) 0.030(2) -0.001(2) 0.010(2) 0.001(2)
C55 0.025(3) 0.018(2) 0.023(3) -0.002(2) 0.010(2) -0.002(2)
C56 0.017(3) 0.027(3) 0.024(3) -0.001(2) 0.005(2) 0.004(2)
C57 0.025(3) 0.022(2) 0.026(3) -0.002(2) 0.011(2) -0.001(2)
C58 0.034(3) 0.014(2) 0.039(3) -0.004(2) 0.017(2) -0.007(2)
C59 0.028(3) 0.020(2) 0.030(3) -0.004(2) 0.010(2) -0.001(2)
O60 0.025(2) 0.022(2) 0.030(2) 0.0025(14) 0.0062(15) 0.0017(14)
C60 0.029(3) 0.020(2) 0.026(3) -0.005(2) 0.010(2) 0.001(2)
C61 0.028(3) 0.025(2) 0.030(3) -0.002(2) 0.004(2) 0.001(2)
C62 0.034(3) 0.041(3) 0.037(3) 0.002(2) 0.013(2) 0.011(2)
C63 0.041(3) 0.036(3) 0.032(3) -0.004(2) 0.011(2) 0.001(2)
C64 0.037(3) 0.030(3) 0.034(3) -0.002(2) 0.002(2) -0.001(2)
C65 0.034(3) 0.023(3) 0.040(3) -0.002(2) 0.003(2) 0.005(2)
C66 0.053(4) 0.022(3) 0.045(3) -0.003(2) 0.010(3) 0.005(2)
C67 0.048(4) 0.031(3) 0.058(4) -0.005(3) -0.001(3) 0.011(3)
C68 0.061(4) 0.025(3) 0.044(3) 0.004(2) 0.010(3) 0.000(3)
C69 0.029(3) 0.019(2) 0.033(3) 0.003(2) 0.008(2) 0.003(2)
C70 0.043(3) 0.031(3) 0.040(3) -0.005(2) 0.005(3) 0.010(2)
C71 0.060(4) 0.035(3) 0.052(3) 0.021(3) 0.024(3) 0.015(3)
C72 0.034(3) 0.030(3) 0.058(4) 0.013(3) 0.002(3) 0.004(2)
C73 0.032(3) 0.025(3) 0.045(3) -0.001(2) 0.006(2) -0.001(2)
C74 0.028(3) 0.032(3) 0.062(4) 0.000(3) 0.018(3) 0.003(2)
C75 0.023(3) 0.029(3) 0.068(4) -0.003(3) 0.008(3) -0.005(2)
C76 0.039(3) 0.040(3) 0.049(3) -0.005(3) -0.002(3) 0.002(3)
O81 0.022(2) 0.023(2) 0.034(2) -0.0016(14) 0.0090(15) 0.0008(14)
C81 0.026(3) 0.020(2) 0.026(3) 0.003(2) 0.006(2) 0.003(2)
C82 0.028(3) 0.019(2) 0.026(3) 0.003(2) 0.011(2) 0.000(2)
C83 0.033(3) 0.020(2) 0.027(3) -0.002(2) 0.010(2) 0.001(2)
C84 0.025(3) 0.020(2) 0.028(3) 0.002(2) 0.010(2) 0.000(2)
C85 0.026(3) 0.022(2) 0.028(3) -0.002(2) 0.011(2) -0.004(2)
C86 0.024(3) 0.020(2) 0.026(3) 0.002(2) 0.008(2) 0.001(2)
N87 0.025(2) 0.019(2) 0.027(2) -0.004(2) 0.011(2) 0.001(2)
C88 0.018(3) 0.015(2) 0.034(3) -0.005(2) 0.007(2) 0.004(2)
C89 0.022(3) 0.026(2) 0.025(3) 0.001(2) 0.008(2) 0.006(2)
C90 0.018(2) 0.021(2) 0.031(3) 0.002(2) 0.009(2) 0.002(2)
C91 0.020(3) 0.019(2) 0.034(3) -0.002(2) 0.007(2) 0.001(2)
C92 0.021(3) 0.017(2) 0.028(3) 0.000(2) 0.009(2) 0.005(2)
C93 0.019(3) 0.017(2) 0.033(3) 0.003(2) 0.011(2) 0.003(2)
N94 0.023(2) 0.022(2) 0.026(2) -0.001(2) 0.005(2) 0.000(2)
C95 0.023(3) 0.022(2) 0.029(3) 0.001(2) 0.005(2) 0.003(2)
C96 0.032(3) 0.028(3) 0.029(3) 0.000(2) 0.005(2) 0.002(2)
C97 0.032(3) 0.022(3) 0.040(3) -0.002(2) 0.007(2) 0.005(2)
C98 0.031(3) 0.027(3) 0.034(3) 0.002(2) 0.002(2) 0.003(2)
C99 0.023(3) 0.024(2) 0.032(3) 0.001(2) 0.007(2) -0.003(2)
O100 0.032(2) 0.021(2) 0.026(2) 0.0024(14) 0.0070(15) 0.0013(14)
C100 0.023(3) 0.021(3) 0.028(3) 0.000(2) 0.005(2) -0.004(2)
C101 0.028(3) 0.020(2) 0.035(3) -0.007(2) 0.004(2) -0.001(2)
C102 0.041(3) 0.032(3) 0.035(3) -0.003(2) 0.000(3) -0.001(2)
C103 0.038(3) 0.027(3) 0.058(4) -0.013(3) 0.004(3) -0.004(2)
C104 0.034(3) 0.031(3) 0.040(3) -0.002(2) 0.002(2) -0.006(2)
C105 0.032(3) 0.021(2) 0.030(3) -0.004(2) 0.016(2) 0.005(2)
C106 0.034(3) 0.031(3) 0.043(3) -0.007(2) 0.019(3) 0.002(2)
C107 0.033(3) 0.026(3) 0.049(3) 0.002(2) 0.014(3) 0.008(2)
C108 0.030(3) 0.028(3) 0.043(3) 0.003(2) 0.017(2) 0.002(2)
C109 0.047(4) 0.031(3) 0.040(3) -0.006(2) 0.003(3) 0.013(3)
C110 0.043(3) 0.034(3) 0.051(3) -0.005(3) 0.007(3) 0.015(3)
C111 0.047(4) 0.025(3) 0.096(5) -0.012(3) 0.013(3) 0.000(3)
C112 0.089(5) 0.045(3) 0.051(4) -0.018(3) -0.003(3) 0.037(3)
C113 0.028(3) 0.024(2) 0.026(3) 0.003(2) 0.002(2) 0.000(2)
C114 0.041(3) 0.035(3) 0.032(3) 0.006(2) 0.008(2) -0.001(2)
C115 0.044(3) 0.033(3) 0.031(3) 0.005(2) 0.014(2) -0.001(2)
C116 0.036(3) 0.038(3) 0.032(3) 0.005(2) 0.000(2) -0.002(2)
O200 0.093(10) 0.142(11) 0.260(17) 0.056(11) 0.042(11) -0.006(8)
C200 0.080(14) 0.103(14) 0.210(25) -0.005(14) 0.051(15) -0.043(11)
C202 0.083(13) 0.097(12) 0.184(19) 0.000(12) 0.048(13) -0.014(10)
C201 0.113(15) 0.075(11) 0.195(21) 0.016(12) 0.053(15) 0.008(10)

_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 O1 2.006(3) . ?
Fe1 O41 2.013(3) . ?
Fe1 O81 2.019(3) . ?
Fe1 N87 2.070(3) . ?
Fe1 N7 2.083(3) . ?
Fe1 N47 2.124(3) . ?
Fe2 O60 2.004(3) . ?
Fe2 O20 2.004(3) . ?
Fe2 O100 2.046(3) . ?
Fe2 N94 2.073(3) . ?
Fe2 N54 2.097(3) . ?
Fe2 N14 2.139(3) . ?
O1 C1 1.285(5) . ?
C1 C2 1.428(6) . ?
C1 C6 1.462(6) . ?
C2 C3 1.377(6) . ?
C2 C21 1.535(6) . ?
C3 C4 1.422(6) . ?
C4 C5 1.368(6) . ?
C4 C25 1.539(6) . ?
C5 C6 1.416(6) . ?
C6 N7 1.335(5) . ?
N7 C8 1.425(5) . ?
C8 C13 1.390(5) . ?
C8 C9 1.403(6) . ?
C9 C10 1.375(6) . ?
C10 C11 1.377(6) . ?
C11 C12 1.401(6) . ?
C12 C13 1.383(6) . ?
C12 N14 1.426(5) . ?
N14 C15 1.326(5) . ?
C15 C16 1.418(6) . ?
C15 C20 1.459(6) . ?
C16 C17 1.355(6) . ?
C17 C18 1.433(6) . ?
C17 C29 1.540(6) . ?
C18 C19 1.373(6) . ?
C19 C20 1.420(6) . ?
C19 C33 1.542(6) . ?
O20 C20 1.292(5) . ?
C21 C22 1.523(6) . ?
C21 C24 1.534(6) . ?
C21 C23 1.540(6) . ?
C25 C26 1.496(7) . ?
C25 C28 1.514(7) . ?
C25 C27 1.554(7) . ?
C29 C30 1.531(7) . ?
C29 C31 1.531(6) . ?
C29 C32 1.537(7) . ?
C33 C35 1.532(6) . ?
C33 C34 1.532(6) . ?
C33 C36 1.538(6) . ?
O41 C41 1.287(5) . ?
C41 C42 1.426(6) . ?
C41 C46 1.454(6) . ?
C42 C43 1.374(5) . ?
C42 C61 1.529(6) . ?
C43 C44 1.427(6) . ?
C44 C45 1.364(6) . ?
C44 C65 1.536(6) . ?
C45 C46 1.417(5) . ?
C46 N47 1.332(5) . ?
N47 C48 1.429(5) . ?
C48 C53 1.383(6) . ?
C48 C49 1.387(6) . ?
C49 C50 1.392(6) . ?
C50 C51 1.383(6) . ?
C51 C52 1.382(6) . ?
C52 C53 1.385(5) . ?
C52 N54 1.435(5) . ?
N54 C55 1.344(5) . ?
C55 C56 1.418(5) . ?
C55 C60 1.452(6) . ?
C56 C57 1.357(5) . ?
C57 C58 1.429(6) . ?
C57 C69 1.534(6) . ?
C58 C59 1.371(6) . ?
C59 C60 1.431(6) . ?
C59 C73 1.533(6) . ?
O60 C60 1.287(5) . ?
C61 C63 1.535(6) . ?
C61 C62 1.537(6) . ?
C61 C64 1.546(6) . ?
C65 C68 1.525(6) . ?
C65 C66 1.530(6) . ?
C65 C67 1.543(6) . ?
C69 C72 1.529(6) . ?
C69 C71 1.531(6) . ?
C69 C70 1.536(6) . ?
C73 C76 1.534(6) . ?
C73 C74 1.541(6) . ?
C73 C75 1.541(6) . ?
O81 C81 1.283(5) . ?
C81 C82 1.434(5) . ?
C81 C86 1.455(6) . ?
C82 C83 1.368(6) . ?
C82 C101 1.529(6) . ?
C83 C84 1.442(6) . ?
C84 C85 1.358(5) . ?
C84 C105 1.536(6) . ?
C85 C86 1.413(6) . ?
C86 N87 1.338(5) . ?
N87 C88 1.424(5) . ?
C88 C93 1.381(6) . ?
C88 C89 1.396(5) . ?
C89 C90 1.380(5) . ?
C90 C91 1.380(5) . ?
C91 C92 1.386(5) . ?
C92 C93 1.390(5) . ?
C92 N94 1.416(5) . ?
N94 C95 1.339(5) . ?
C95 C96 1.424(6) . ?
C95 C100 1.442(6) . ?
C96 C97 1.360(6) . ?
C97 C98 1.423(6) . ?
C97 C109 1.529(6) . ?
C98 C99 1.363(6) . ?
C99 C100 1.443(6) . ?
C99 C113 1.521(6) . ?
O100 C100 1.290(5) . ?
C101 C103 1.534(6) . ?
C101 C102 1.538(6) . ?
C101 C104 1.539(6) . ?
C105 C108 1.527(6) . ?
C105 C106 1.529(6) . ?
C105 C107 1.539(5) . ?
C109 C112 1.527(6) . ?
C109 C110 1.534(6) . ?
C109 C111 1.545(7) . ?
C113 C114 1.527(6) . ?
C113 C116 1.531(6) . ?
C113 C115 1.540(6) . ?
O200 C200 1.23(2) . ?
C200 C202 1.44(2) . ?
C200 C201 1.58(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O41 88.65(12) . . ?
O1 Fe1 O81 92.98(11) . . ?
O41 Fe1 O81 86.08(11) . . ?
O1 Fe1 N87 170.17(12) . . ?
O41 Fe1 N87 94.49(12) . . ?
O81 Fe1 N87 77.97(12) . . ?
O1 Fe1 N7 77.68(13) . . ?
O41 Fe1 N7 163.61(13) . . ?
O81 Fe1 N7 103.44(12) . . ?
N87 Fe1 N7 100.49(13) . . ?
O1 Fe1 N47 90.05(12) . . ?
O41 Fe1 N47 77.09(12) . . ?
O81 Fe1 N47 162.82(13) . . ?
N87 Fe1 N47 99.73(13) . . ?
N7 Fe1 N47 93.72(13) . . ?
O60 Fe2 O20 90.51(11) . . ?
O60 Fe2 O100 98.66(11) . . ?
O20 Fe2 O100 83.14(11) . . ?
O60 Fe2 N94 101.26(12) . . ?
O20 Fe2 N94 157.97(12) . . ?
O100 Fe2 N94 76.76(12) . . ?
O60 Fe2 N54 77.44(12) . . ?
O20 Fe2 N54 97.80(12) . . ?
O100 Fe2 N54 175.97(13) . . ?
N94 Fe2 N54 102.87(13) . . ?
O60 Fe2 N14 164.92(12) . . ?
O20 Fe2 N14 77.19(12) . . ?
O100 Fe2 N14 88.62(12) . . ?
N94 Fe2 N14 93.24(13) . . ?
N54 Fe2 N14 95.41(13) . . ?
C1 O1 Fe1 115.7(3) . . ?
O1 C1 C2 123.7(4) . . ?
O1 C1 C6 116.8(4) . . ?
C2 C1 C6 119.5(4) . . ?
C3 C2 C1 117.2(4) . . ?
C3 C2 C21 123.9(4) . . ?
C1 C2 C21 118.7(4) . . ?
C2 C3 C4 124.1(4) . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 C25 119.6(4) . . ?
C3 C4 C25 121.1(4) . . ?
C4 C5 C6 120.3(4) . . ?
N7 C6 C5 127.4(4) . . ?
N7 C6 C1 113.0(4) . . ?
C5 C6 C1 119.6(4) . . ?
C6 N7 C8 119.6(4) . . ?
C6 N7 Fe1 113.5(3) . . ?
C8 N7 Fe1 125.4(3) . . ?
C13 C8 C9 119.1(4) . . ?
C13 C8 N7 121.1(4) . . ?
C9 C8 N7 119.6(4) . . ?
C10 C9 C8 119.0(4) . . ?
C9 C10 C11 121.8(4) . . ?
C10 C11 C12 119.7(4) . . ?
C13 C12 C11 118.7(4) . . ?
C13 C12 N14 119.8(4) . . ?
C11 C12 N14 121.3(4) . . ?
C12 C13 C8 121.5(4) . . ?
C15 N14 C12 118.4(3) . . ?
C15 N14 Fe2 111.4(3) . . ?
C12 N14 Fe2 127.9(3) . . ?
N14 C15 C16 126.4(4) . . ?
N14 C15 C20 114.5(4) . . ?
C16 C15 C20 119.1(4) . . ?
C17 C16 C15 121.1(4) . . ?
C16 C17 C18 118.4(4) . . ?
C16 C17 C29 122.7(4) . . ?
C18 C17 C29 118.9(4) . . ?
C19 C18 C17 124.5(4) . . ?
C18 C19 C20 117.0(4) . . ?
C18 C19 C33 123.4(4) . . ?
C20 C19 C33 119.6(4) . . ?
C20 O20 Fe2 115.3(2) . . ?
O20 C20 C19 123.9(4) . . ?
O20 C20 C15 116.4(4) . . ?
C19 C20 C15 119.7(4) . . ?
C22 C21 C24 108.6(4) . . ?
C22 C21 C2 110.3(4) . . ?
C24 C21 C2 110.8(4) . . ?
C22 C21 C23 110.0(4) . . ?
C24 C21 C23 107.0(4) . . ?
C2 C21 C23 110.1(4) . . ?
C26 C25 C28 110.7(5) . . ?
C26 C25 C4 108.7(4) . . ?
C28 C25 C4 113.5(4) . . ?
C26 C25 C27 108.4(5) . . ?
C28 C25 C27 105.5(4) . . ?
C4 C25 C27 109.9(4) . . ?
C30 C29 C31 108.3(4) . . ?
C30 C29 C32 110.0(4) . . ?
C31 C29 C32 108.0(4) . . ?
C30 C29 C17 107.7(4) . . ?
C31 C29 C17 112.2(4) . . ?
C32 C29 C17 110.7(4) . . ?
C35 C33 C34 107.5(4) . . ?
C35 C33 C36 107.8(4) . . ?
C34 C33 C36 109.9(4) . . ?
C35 C33 C19 111.9(4) . . ?
C34 C33 C19 109.9(4) . . ?
C36 C33 C19 109.6(4) . . ?
C41 O41 Fe1 116.9(3) . . ?
O41 C41 C42 123.5(4) . . ?
O41 C41 C46 117.0(4) . . ?
C42 C41 C46 119.5(4) . . ?
C43 C42 C41 116.8(4) . . ?
C43 C42 C61 123.1(4) . . ?
C41 C42 C61 120.1(4) . . ?
C42 C43 C44 124.7(4) . . ?
C45 C44 C43 118.6(4) . . ?
C45 C44 C65 123.2(4) . . ?
C43 C44 C65 118.2(4) . . ?
C44 C45 C46 120.3(4) . . ?
N47 C46 C45 126.4(4) . . ?
N47 C46 C41 113.8(4) . . ?
C45 C46 C41 119.9(4) . . ?
C46 N47 C48 119.6(3) . . ?
C46 N47 Fe1 112.7(3) . . ?
C48 N47 Fe1 126.3(3) . . ?
C53 C48 C49 119.4(4) . . ?
C53 C48 N47 118.9(4) . . ?
C49 C48 N47 121.6(4) . . ?
C48 C49 C50 119.3(4) . . ?
C51 C50 C49 121.2(4) . . ?
C52 C51 C50 119.1(4) . . ?
C51 C52 C53 120.0(4) . . ?
C51 C52 N54 121.7(4) . . ?
C53 C52 N54 118.3(4) . . ?
C48 C53 C52 121.0(4) . . ?
C55 N54 C52 117.5(3) . . ?
C55 N54 Fe2 112.6(3) . . ?
C52 N54 Fe2 128.7(2) . . ?
N54 C55 C56 126.6(4) . . ?
N54 C55 C60 113.2(4) . . ?
C56 C55 C60 120.2(4) . . ?
C57 C56 C55 120.4(4) . . ?
C56 C57 C58 118.3(4) . . ?
C56 C57 C69 122.5(4) . . ?
C58 C57 C69 119.3(4) . . ?
C59 C58 C57 124.8(4) . . ?
C58 C59 C60 116.9(4) . . ?
C58 C59 C73 123.2(4) . . ?
C60 C59 C73 119.9(4) . . ?
C60 O60 Fe2 116.9(3) . . ?
O60 C60 C59 124.7(4) . . ?
O60 C60 C55 116.7(4) . . ?
C59 C60 C55 118.6(4) . . ?
C42 C61 C63 112.4(3) . . ?
C42 C61 C62 109.8(4) . . ?
C63 C61 C62 106.9(4) . . ?
C42 C61 C64 109.8(4) . . ?
C63 C61 C64 108.0(4) . . ?
C62 C61 C64 109.9(3) . . ?
C68 C65 C66 108.6(4) . . ?
C68 C65 C44 110.7(4) . . ?
C66 C65 C44 111.8(4) . . ?
C68 C65 C67 108.9(4) . . ?
C66 C65 C67 108.8(4) . . ?
C44 C65 C67 108.1(4) . . ?
C72 C69 C71 109.1(4) . . ?
C72 C69 C57 112.3(3) . . ?
C71 C69 C57 110.1(4) . . ?
C72 C69 C70 107.7(4) . . ?
C71 C69 C70 108.4(4) . . ?
C57 C69 C70 109.1(4) . . ?
C59 C73 C76 108.8(4) . . ?
C59 C73 C74 110.3(4) . . ?
C76 C73 C74 110.4(4) . . ?
C59 C73 C75 111.1(4) . . ?
C76 C73 C75 108.9(4) . . ?
C74 C73 C75 107.2(4) . . ?
C81 O81 Fe1 115.2(3) . . ?
O81 C81 C82 123.6(4) . . ?
O81 C81 C86 117.2(4) . . ?
C82 C81 C86 119.1(4) . . ?
C83 C82 C81 116.5(4) . . ?
C83 C82 C101 123.8(4) . . ?
C81 C82 C101 119.7(4) . . ?
C82 C83 C84 125.6(4) . . ?
C85 C84 C83 117.4(4) . . ?
C85 C84 C105 123.6(4) . . ?
C83 C84 C105 119.0(4) . . ?
C84 C85 C86 121.1(4) . . ?
N87 C86 C85 126.5(4) . . ?
N87 C86 C81 113.3(4) . . ?
C85 C86 C81 120.2(4) . . ?
C86 N87 C88 118.9(3) . . ?
C86 N87 Fe1 113.9(3) . . ?
C88 N87 Fe1 125.7(2) . . ?
C93 C88 C89 120.2(4) . . ?
C93 C88 N87 119.2(4) . . ?
C89 C88 N87 120.5(4) . . ?
C90 C89 C88 119.1(4) . . ?
C91 C90 C89 121.0(4) . . ?
C90 C91 C92 119.9(4) . . ?
C91 C92 C93 119.6(4) . . ?
C91 C92 N94 119.4(4) . . ?
C93 C92 N94 120.9(4) . . ?
C88 C93 C92 120.1(4) . . ?
C95 N94 C92 119.9(3) . . ?
C95 N94 Fe2 114.5(3) . . ?
C92 N94 Fe2 123.7(3) . . ?
N94 C95 C96 126.5(4) . . ?
N94 C95 C100 113.4(4) . . ?
C96 C95 C100 120.1(4) . . ?
C97 C96 C95 120.0(4) . . ?
C96 C97 C98 118.7(4) . . ?
C96 C97 C109 123.6(4) . . ?
C98 C97 C109 117.5(4) . . ?
C99 C98 C97 125.6(4) . . ?
C98 C99 C100 116.0(4) . . ?
C98 C99 C113 123.3(4) . . ?
C100 C99 C113 120.7(4) . . ?
C100 O100 Fe2 115.5(3) . . ?
O100 C100 C95 116.8(4) . . ?
O100 C100 C99 123.5(4) . . ?
C95 C100 C99 119.7(4) . . ?
C82 C101 C103 111.8(4) . . ?
C82 C101 C102 109.8(3) . . ?
C103 C101 C102 107.5(4) . . ?
C82 C101 C104 110.0(4) . . ?
C103 C101 C104 108.0(3) . . ?
C102 C101 C104 109.7(4) . . ?
C108 C105 C106 108.4(4) . . ?
C108 C105 C84 112.1(3) . . ?
C106 C105 C84 109.9(4) . . ?
C108 C105 C107 107.8(4) . . ?
C106 C105 C107 109.5(3) . . ?
C84 C105 C107 109.1(3) . . ?
C112 C109 C97 111.8(4) . . ?
C112 C109 C110 108.0(4) . . ?
C97 C109 C110 111.0(4) . . ?
C112 C109 C111 108.6(4) . . ?
C97 C109 C111 107.9(4) . . ?
C110 C109 C111 109.5(4) . . ?
C99 C113 C114 111.9(4) . . ?
C99 C113 C116 109.1(3) . . ?
C114 C113 C116 108.3(4) . . ?
C99 C113 C115 109.7(4) . . ?
C114 C113 C115 107.8(4) . . ?
C116 C113 C115 110.1(4) . . ?
O200 C200 C202 126.2(23) . . ?
O200 C200 C201 116.0(21) . . ?
C202 C200 C201 117.5(15) . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.063

#===END

data_4
_database_code_CSD               199329

_audit_creation_method           SHELXL
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     '[C102 H132 Co2 N6 O6], 3 CH2CL2'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C105 H138 Cl6 Co2 N6 O6'
_chemical_formula_weight         1910.77
_chemical_melting_point          ?
_chemical_compound_source        ?

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'
Co Co 0.3494 0.9721 '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'

_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                   15.5627(8)
_cell_length_b                   16.2417(12)
_cell_length_c                   23.594(2)
_cell_angle_alpha                74.09(1)
_cell_angle_beta                 76.48(1)
_cell_angle_gamma                66.45(1)
_cell_volume                     5205.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18738
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'opaque block'
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2028
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_type   'Gaussian, face indexed'
_exptl_absorpt_correction_T_min  0.8641
_exptl_absorpt_correction_T_max  0.8979

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating Mo-anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       '397 images at 1 deg. in \w, 50 sec. each'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47876
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         30.00
_reflns_number_total             29002
_reflns_number_observed          20027
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
Refinement on F^2^ for ALL reflections except for 2677 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
are based on F, with F set to zero for negative F^2^. The observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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 w=1/[\s^2^(Fo^2^)+(0.1358P)^2^+12.2669P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         26325
_refine_ls_number_parameters     1105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_obs          0.0881
_refine_ls_wR_factor_all         0.2708
_refine_ls_wR_factor_obs         0.2329
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.100
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.34570(3) 0.25681(3) 0.26249(2) 0.01581(11) Uani 1 d . .
Co2 Co 0.01082(3) 0.67670(3) 0.21164(2) 0.01667(11) Uani 1 d . .
O1 O 0.3817(2) 0.1675(2) 0.21487(10) 0.0187(5) Uani 1 d . .
O2 O -0.0627(2) 0.7242(2) 0.14827(11) 0.0206(5) Uani 1 d . .
O3 O 0.4746(2) 0.2299(2) 0.26687(10) 0.0184(5) Uani 1 d . .
O4 O 0.0256(2) 0.7914(2) 0.19729(11) 0.0199(5) Uani 1 d . .
O5 O 0.3453(2) 0.1651(2) 0.33230(10) 0.0186(5) Uani 1 d . .
O6 O -0.1032(2) 0.7215(2) 0.26337(11) 0.0199(5) Uani 1 d . .
N1 N 0.3579(2) 0.3382(2) 0.18694(12) 0.0168(5) Uani 1 d . .
N2 N 0.1158(2) 0.6384(2) 0.14988(12) 0.0183(5) Uani 1 d . .
N3 N 0.3220(2) 0.3398(2) 0.31430(12) 0.0169(5) Uani 1 d . .
N4 N 0.0857(2) 0.6439(2) 0.27444(12) 0.0169(5) Uani 1 d . .
N5 N 0.2165(2) 0.2692(2) 0.26757(12) 0.0172(5) Uani 1 d . .
N6 N -0.0236(2) 0.5693(2) 0.22815(13) 0.0177(5) Uani 1 d . .
C1 C 0.4042(2) 0.1983(2) 0.15893(14) 0.0178(6) Uani 1 d . .
C2 C 0.3965(2) 0.2928(2) 0.14200(14) 0.0182(6) Uani 1 d . .
C3 C 0.4298(3) 0.3303(3) 0.08258(15) 0.0213(7) Uani 1 d . .
H3 H 0.4271(3) 0.3920(3) 0.07191(15) 0.026 Uiso 1 calc R .
C4 C 0.4657(2) 0.2752(3) 0.04140(15) 0.0223(7) Uani 1 d . .
C5 C 0.4625(3) 0.1851(3) 0.05747(15) 0.0230(7) Uani 1 d . .
H5 H 0.4823(3) 0.1504(3) 0.02721(15) 0.028 Uiso 1 calc R .
C6 C 0.4326(2) 0.1452(2) 0.11417(14) 0.0197(6) Uani 1 d . .
C7 C 0.3342(2) 0.4349(2) 0.17651(14) 0.0165(6) Uani 1 d . .
C8 C 0.2457(2) 0.4918(2) 0.15903(14) 0.0171(6) Uani 1 d . .
H8 H 0.2083(2) 0.4663(2) 0.14785(14) 0.020 Uiso 1 calc R .
C9 C 0.2122(2) 0.5852(2) 0.15793(14) 0.0176(6) Uani 1 d . .
C10 C 0.2705(2) 0.6243(2) 0.16906(14) 0.0180(6) Uani 1 d . .
H10 H 0.2490(2) 0.6885(2) 0.16672(14) 0.022 Uiso 1 calc R .
C11 C 0.3604(2) 0.5677(2) 0.18364(15) 0.0194(6) Uani 1 d . .
H11 H 0.4007(2) 0.5942(2) 0.19040(15) 0.023 Uiso 1 calc R .
C12 C 0.3924(2) 0.4730(2) 0.18847(14) 0.0187(6) Uani 1 d . .
H12 H 0.4529(2) 0.4350(2) 0.19975(14) 0.022 Uiso 1 calc R .
C13 C 0.0865(3) 0.6553(2) 0.09729(15) 0.0202(6) Uani 1 d . .
C14 C -0.0140(2) 0.7008(2) 0.09859(15) 0.0199(6) Uani 1 d . .
C15 C -0.0569(3) 0.7172(3) 0.0472(2) 0.0248(7) Uani 1 d . .
C16 C 0.0035(3) 0.6896(3) -0.0027(2) 0.0282(8) Uani 1 d . .
H16 H -0.0237(3) 0.6981(3) -0.0369(2) 0.034 Uiso 1 calc R .
C17 C 0.1044(3) 0.6488(3) -0.0063(2) 0.0255(7) Uani 1 d . .
C18 C 0.1446(3) 0.6316(3) 0.04368(15) 0.0215(7) Uani 1 d . .
H18 H 0.2114(3) 0.6038(3) 0.04243(15) 0.026 Uiso 1 calc R .
C19 C 0.4295(3) 0.0483(2) 0.1303(2) 0.0233(7) Uani 1 d . .
C20 C 0.3284(3) 0.0512(3) 0.1579(2) 0.0305(8) Uani 1 d . .
H20A H 0.3273(3) -0.0110(3) 0.1681(2) 0.046 Uiso 1 calc R .
H20B H 0.2845(3) 0.0899(3) 0.1292(2) 0.046 Uiso 1 calc R .
H20C H 0.3093(3) 0.0766(3) 0.1940(2) 0.046 Uiso 1 calc R .
C21 C 0.4995(3) -0.0135(3) 0.1749(2) 0.0354(9) Uani 1 d . .
H21A H 0.4975(3) -0.0754(3) 0.1852(2) 0.053 Uiso 1 calc R .
H21B H 0.4817(3) 0.0118(3) 0.2110(2) 0.053 Uiso 1 calc R .
H21C H 0.5637(3) -0.0160(3) 0.1568(2) 0.053 Uiso 1 calc R .
C22 C 0.4578(4) 0.0044(3) 0.0756(2) 0.0362(10) Uani 1 d . .
H22A H 0.4549(4) -0.0573(3) 0.0878(2) 0.054 Uiso 1 calc R .
H22B H 0.5224(4) 0.0004(3) 0.0575(2) 0.054 Uiso 1 calc R .
H22C H 0.4141(4) 0.0420(3) 0.0466(2) 0.054 Uiso 1 calc R .
C23 C 0.5100(3) 0.3069(3) -0.0222(2) 0.0263(8) Uani 1 d . .
C24 C 0.6103(3) 0.2380(3) -0.0349(2) 0.0414(11) Uani 1 d . .
H24A H 0.6076(3) 0.1772(3) -0.0303(2) 0.062 Uiso 1 calc R .
H24B H 0.6494(3) 0.2353(3) -0.0069(2) 0.062 Uiso 1 calc R .
H24C H 0.6380(3) 0.2575(3) -0.0757(2) 0.062 Uiso 1 calc R .
C25 C 0.4498(4) 0.3120(4) -0.0670(2) 0.0427(11) Uani 1 d . .
H25A H 0.3856(4) 0.3559(4) -0.0591(2) 0.064 Uiso 1 calc R .
H25B H 0.4473(4) 0.2513(4) -0.0631(2) 0.064 Uiso 1 calc R .
H25C H 0.4782(4) 0.3319(4) -0.1075(2) 0.064 Uiso 1 calc R .
C26 C 0.5170(4) 0.4009(3) -0.0299(2) 0.0363(10) Uani 1 d . .
H26A H 0.4536(4) 0.4463(3) -0.0220(2) 0.054 Uiso 1 calc R .
H26B H 0.5453(4) 0.4194(3) -0.0707(2) 0.054 Uiso 1 calc R .
H26C H 0.5567(4) 0.3973(3) -0.0019(2) 0.054 Uiso 1 calc R .
C27 C -0.1650(3) 0.7627(3) 0.0489(2) 0.0316(9) Uani 1 d . .
C28 C -0.1960(4) 0.7658(5) -0.0092(2) 0.0521(14) Uani 1 d . .
H28A H -0.1644(4) 0.7992(5) -0.0429(2) 0.078 Uiso 1 calc R .
H28B H -0.2647(4) 0.7970(5) -0.0071(2) 0.078 Uiso 1 calc R .
H28C H -0.1784(4) 0.7031(5) -0.0147(2) 0.078 Uiso 1 calc R .
C29 C -0.1954(3) 0.8609(3) 0.0582(2) 0.0419(11) Uani 1 d . .
H29A H -0.1630(3) 0.8950(3) 0.0256(2) 0.063 Uiso 1 calc R .
H29B H -0.1785(3) 0.8591(3) 0.0962(2) 0.063 Uiso 1 calc R .
H29C H -0.2640(3) 0.8914(3) 0.0588(2) 0.063 Uiso 1 calc R .
C30 C -0.2161(3) 0.7098(4) 0.1002(2) 0.0367(10) Uani 1 d . .
H30A H -0.1969(3) 0.6470(4) 0.0945(2) 0.055 Uiso 1 calc R .
H30B H -0.2847(3) 0.7404(4) 0.1007(2) 0.055 Uiso 1 calc R .
H30C H -0.1992(3) 0.7082(4) 0.1381(2) 0.055 Uiso 1 calc R .
C31 C 0.1628(3) 0.6229(3) -0.0650(2) 0.0306(8) Uani 1 d . .
C32 C 0.2672(4) 0.6069(5) -0.0671(2) 0.056(2) Uani 1 d . .
H32A H 0.2729(4) 0.6630(5) -0.0632(2) 0.083 Uiso 1 calc R .
H32B H 0.3026(4) 0.5907(5) -0.1051(2) 0.083 Uiso 1 calc R .
H32C H 0.2930(4) 0.5569(5) -0.0343(2) 0.083 Uiso 1 calc R .
C33 C 0.1258(4) 0.6995(4) -0.1183(2) 0.0465(12) Uani 1 d . .
H33A H 0.1312(4) 0.7561(4) -0.1150(2) 0.070 Uiso 1 calc R .
H33B H 0.0593(4) 0.7100(4) -0.1184(2) 0.070 Uiso 1 calc R .
H33C H 0.1634(4) 0.6812(4) -0.1554(2) 0.070 Uiso 1 calc R .
C34 C 0.1538(4) 0.5362(4) -0.0710(2) 0.0470(12) Uani 1 d . .
H34A H 0.1909(4) 0.5188(4) -0.1084(2) 0.071 Uiso 1 calc R .
H34B H 0.0872(4) 0.5472(4) -0.0709(2) 0.071 Uiso 1 calc R .
H34C H 0.1776(4) 0.4866(4) -0.0374(2) 0.071 Uiso 1 calc R .
C41 C 0.4837(2) 0.2595(2) 0.31028(14) 0.0175(6) Uani 1 d . .
C42 C 0.3996(2) 0.3206(2) 0.33847(14) 0.0173(6) Uani 1 d . .
C43 C 0.4026(2) 0.3536(2) 0.38771(14) 0.0194(6) Uani 1 d . .
H43 H 0.3468(2) 0.3952(2) 0.40553(14) 0.023 Uiso 1 calc R .
C44 C 0.4867(3) 0.3249(2) 0.40922(15) 0.0216(7) Uani 1 d . .
C45 C 0.5708(3) 0.2671(2) 0.3789(2) 0.0212(7) Uani 1 d . .
H45 H 0.6290(3) 0.2500(2) 0.3932(2) 0.025 Uiso 1 calc R .
C46 C 0.5727(2) 0.2345(2) 0.32990(15) 0.0196(6) Uani 1 d . .
C47 C 0.2332(2) 0.4046(2) 0.33434(14) 0.0172(6) Uani 1 d . .
C48 C 0.2063(2) 0.4937(2) 0.30186(14) 0.0165(6) Uani 1 d . .
H48 H 0.2505(2) 0.5122(2) 0.27107(14) 0.020 Uiso 1 calc R .
C49 C 0.1154(2) 0.5568(2) 0.31366(14) 0.0163(6) Uani 1 d . .
C50 C 0.0521(2) 0.5309(2) 0.36116(15) 0.0197(6) Uani 1 d . .
H50 H -0.0103(2) 0.5730(2) 0.36957(15) 0.024 Uiso 1 calc R .
C51 C 0.0815(2) 0.4431(2) 0.39589(15) 0.0209(7) Uani 1 d . .
H51 H 0.0398(2) 0.4264(2) 0.42935(15) 0.025 Uiso 1 calc R .
C52 C 0.1712(2) 0.3789(2) 0.38255(14) 0.0196(6) Uani 1 d . .
H52 H 0.1898(2) 0.3185(2) 0.40599(14) 0.024 Uiso 1 calc R .
C53 C 0.1176(2) 0.7097(2) 0.27412(14) 0.0170(6) Uani 1 d . .
C54 C 0.0791(2) 0.7931(2) 0.23144(15) 0.0187(6) Uani 1 d . .
C55 C 0.1007(3) 0.8719(2) 0.2285(2) 0.0222(7) Uani 1 d . .
C56 C 0.1643(3) 0.8608(3) 0.2639(2) 0.0259(7) Uani 1 d . .
H56 H 0.1802(3) 0.9123(3) 0.2622(2) 0.031 Uiso 1 calc R .
C57 C 0.2086(3) 0.7769(3) 0.3034(2) 0.0245(7) Uani 1 d . .
C58 C 0.1825(3) 0.7038(2) 0.3093(2) 0.0210(7) Uani 1 d . .
H58 H 0.2081(3) 0.6489(2) 0.3372(2) 0.025 Uiso 1 calc R .
C59 C 0.4888(3) 0.3486(3) 0.4672(2) 0.0270(8) Uani 1 d . .
C60 C 0.4414(4) 0.2916(3) 0.5187(2) 0.0449(12) Uani 1 d . .
H60A H 0.4417(4) 0.3053(3) 0.5566(2) 0.067 Uiso 1 calc R .
H60B H 0.4765(4) 0.2262(3) 0.5193(2) 0.067 Uiso 1 calc R .
H60C H 0.3760(4) 0.3073(3) 0.5129(2) 0.067 Uiso 1 calc R .
C61 C 0.5897(4) 0.3273(3) 0.4781(2) 0.0435(12) Uani 1 d . .
H61A H 0.5871(4) 0.3437(3) 0.5156(2) 0.065 Uiso 1 calc R .
H61B H 0.6201(4) 0.3630(3) 0.4453(2) 0.065 Uiso 1 calc R .
H61C H 0.6263(4) 0.2618(3) 0.4802(2) 0.065 Uiso 1 calc R .
C62 C 0.4331(3) 0.4505(3) 0.4672(2) 0.0247(7) Uani 1 d . .
H62A H 0.4355(3) 0.4640(3) 0.5047(2) 0.037 Uiso 1 calc R .
H62B H 0.3670(3) 0.4652(3) 0.4631(2) 0.037 Uiso 1 calc R .
H62C H 0.4610(3) 0.4875(3) 0.4339(2) 0.037 Uiso 1 calc R .
C63 C 0.6623(3) 0.1698(2) 0.2998(2) 0.0243(7) Uani 1 d . .
C64 C 0.6534(3) 0.0758(3) 0.3112(2) 0.0359(10) Uani 1 d . .
H64A H 0.7107(3) 0.0338(3) 0.2920(2) 0.054 Uiso 1 calc R .
H64B H 0.5983(3) 0.0823(3) 0.2947(2) 0.054 Uiso 1 calc R .
H64C H 0.6455(3) 0.0513(3) 0.3541(2) 0.054 Uiso 1 calc R .
C65 C 0.6774(3) 0.2081(3) 0.2327(2) 0.0328(9) Uani 1 d . .
H65A H 0.7352(3) 0.1657(3) 0.2142(2) 0.049 Uiso 1 calc R .
H65B H 0.6836(3) 0.2679(3) 0.2259(2) 0.049 Uiso 1 calc R .
H65C H 0.6232(3) 0.2152(3) 0.2150(2) 0.049 Uiso 1 calc R .
C66 C 0.7508(3) 0.1560(3) 0.3252(2) 0.0317(8) Uani 1 d . .
H66A H 0.8068(3) 0.1142(3) 0.3049(2) 0.047 Uiso 1 calc R .
H66B H 0.7438(3) 0.1297(3) 0.3679(2) 0.047 Uiso 1 calc R .
H66C H 0.7580(3) 0.2152(3) 0.3189(2) 0.047 Uiso 1 calc R .
C67 C 0.0551(3) 0.9620(3) 0.1860(2) 0.0283(8) Uani 1 d . .
C68 C 0.0798(4) 1.0396(3) 0.1943(3) 0.0505(14) Uani 1 d . .
H68A H 0.0576(4) 1.0483(3) 0.2355(3) 0.076 Uiso 1 calc R .
H68B H 0.0489(4) 1.0964(3) 0.1671(3) 0.076 Uiso 1 calc R .
H68C H 0.1485(4) 1.0240(3) 0.1858(3) 0.076 Uiso 1 calc R .
C69 C -0.0529(3) 0.9910(3) 0.1982(2) 0.0350(9) Uani 1 d . .
H69A H -0.0749(3) 0.9983(3) 0.2397(2) 0.052 Uiso 1 calc R .
H69B H -0.0715(3) 0.9440(3) 0.1914(2) 0.052 Uiso 1 calc R .
H69C H -0.0813(3) 1.0495(3) 0.1715(2) 0.052 Uiso 1 calc R .
C70 C 0.0904(4) 0.9505(3) 0.1217(2) 0.0437(11) Uani 1 d . .
H70A H 0.0753(4) 0.9009(3) 0.1153(2) 0.065 Uiso 1 calc R .
H70B H 0.1591(4) 0.9353(3) 0.1136(2) 0.065 Uiso 1 calc R .
H70C H 0.0595(4) 1.0078(3) 0.0948(2) 0.065 Uiso 1 calc R .
C71 C 0.2827(3) 0.7741(3) 0.3374(2) 0.0372(10) Uani 1 d . .
C72 C 0.3285(4) 0.6778(4) 0.3740(3) 0.0550(15) Uani 1 d . .
H72A H 0.2796(4) 0.6595(4) 0.4030(3) 0.083 Uiso 1 calc R .
H72B H 0.3757(4) 0.6783(4) 0.3949(3) 0.083 Uiso 1 calc R .
H72C H 0.3593(4) 0.6341(4) 0.3473(3) 0.083 Uiso 1 calc R .
C73 C 0.3620(4) 0.7988(5) 0.2931(3) 0.061(2) Uani 1 d . .
H73A H 0.4095(4) 0.7969(5) 0.3148(3) 0.091 Uiso 1 calc R .
H73B H 0.3356(4) 0.8606(5) 0.2693(3) 0.091 Uiso 1 calc R .
H73C H 0.3918(4) 0.7546(5) 0.2667(3) 0.091 Uiso 1 calc R .
C74 C 0.2359(5) 0.8451(5) 0.3779(3) 0.067(2) Uani 1 d . .
H74A H 0.1849(5) 0.8300(5) 0.4065(3) 0.100 Uiso 1 calc R .
H74B H 0.2097(5) 0.9064(5) 0.3534(3) 0.100 Uiso 1 calc R .
H74C H 0.2833(5) 0.8440(5) 0.3993(3) 0.100 Uiso 1 calc R .
C81 C 0.2624(2) 0.1592(2) 0.35253(14) 0.0188(6) Uani 1 d . .
C82 C 0.1882(3) 0.2169(2) 0.31697(14) 0.0194(6) Uani 1 d . .
C83 C 0.0948(3) 0.2167(3) 0.3359(2) 0.0253(7) Uani 1 d . .
H83 H 0.0463(3) 0.2539(3) 0.3120(2) 0.030 Uiso 1 calc R .
C84 C 0.0753(3) 0.1624(3) 0.3890(2) 0.0350(10) Uani 1 d . .
C85 C 0.1504(3) 0.1053(3) 0.4236(2) 0.0311(9) Uani 1 d . .
H85 H 0.1356(3) 0.0674(3) 0.4600(2) 0.037 Uiso 1 calc R .
C86 C 0.2423(3) 0.1017(3) 0.4076(2) 0.0226(7) Uani 1 d . .
C87 C 0.1506(2) 0.3341(2) 0.22951(14) 0.0172(6) Uani 1 d . .
C88 C 0.0874(2) 0.4142(2) 0.24802(14) 0.0174(6) Uani 1 d . .
H88 H 0.0838(2) 0.4208(2) 0.28739(14) 0.021 Uiso 1 calc R .
C89 C 0.0299(2) 0.4844(2) 0.20977(15) 0.0183(6) Uani 1 d . .
C90 C 0.0295(2) 0.4725(2) 0.1534(2) 0.0201(6) Uani 1 d . .
H90 H -0.0110(2) 0.5197(2) 0.1272(2) 0.024 Uiso 1 calc R .
C91 C 0.0892(3) 0.3907(2) 0.1361(2) 0.0215(7) Uani 1 d . .
H91 H 0.0876(3) 0.3815(2) 0.0983(2) 0.026 Uiso 1 calc R .
C92 C 0.1518(2) 0.3214(2) 0.17323(15) 0.0191(6) Uani 1 d . .
H92 H 0.1942(2) 0.2668(2) 0.16027(15) 0.023 Uiso 1 calc R .
C93 C -0.1160(2) 0.5898(2) 0.24947(15) 0.0179(6) Uani 1 d . .
C94 C -0.1593(2) 0.6783(2) 0.26635(15) 0.0183(6) Uani 1 d . .
C95 C -0.2593(2) 0.7138(2) 0.28426(15) 0.0190(6) Uani 1 d . .
C96 C -0.3088(2) 0.6586(2) 0.2867(2) 0.0210(7) Uani 1 d . .
H96 H -0.3754(2) 0.6815(2) 0.2983(2) 0.025 Uiso 1 calc R .
C97 C -0.2665(2) 0.5695(2) 0.27301(15) 0.0197(6) Uani 1 d . .
C98 C -0.1707(2) 0.5350(2) 0.2547(2) 0.0196(6) Uani 1 d . .
H98 H -0.1413(2) 0.4755(2) 0.2457(2) 0.024 Uiso 1 calc R .
C99 C -0.0248(4) 0.1606(5) 0.4124(2) 0.061(2) Uani 1 d . .
C100 C -0.0983(4) 0.2367(6) 0.3741(3) 0.075(2) Uani 1 d . .
H10A H -0.0979(4) 0.2968(6) 0.3744(3) 0.112 Uiso 1 calc R .
H10B H -0.1614(4) 0.2345(6) 0.3905(3) 0.112 Uiso 1 calc R .
H10C H -0.0821(4) 0.2271(6) 0.3331(3) 0.112 Uiso 1 calc R .
C101 C -0.0245(6) 0.0663(7) 0.4124(3) 0.093(3) Uani 1 d . .
H10D H -0.0882(6) 0.0645(7) 0.4273(3) 0.139 Uiso 1 calc R .
H10E H 0.0203(6) 0.0189(7) 0.4381(3) 0.139 Uiso 1 calc R .
H10F H -0.0055(6) 0.0552(7) 0.3718(3) 0.139 Uiso 1 calc R .
C102 C -0.0548(4) 0.1796(7) 0.4763(2) 0.082(3) Uani 1 d . .
H10G H -0.0547(4) 0.2401(7) 0.4757(2) 0.124 Uiso 1 calc R .
H10H H -0.0102(4) 0.1325(7) 0.5023(2) 0.124 Uiso 1 calc R .
H10I H -0.1186(4) 0.1781(7) 0.4913(2) 0.124 Uiso 1 calc R .
C103 C 0.3204(3) 0.0430(3) 0.4466(2) 0.0252(7) Uani 1 d . .
C104 C 0.4048(3) -0.0199(3) 0.4107(2) 0.0336(9) Uani 1 d . .
H10J H 0.4280(3) 0.0175(3) 0.3750(2) 0.050 Uiso 1 calc R .
H10K H 0.3846(3) -0.0620(3) 0.3990(2) 0.050 Uiso 1 calc R .
H10L H 0.4557(3) -0.0551(3) 0.4353(2) 0.050 Uiso 1 calc R .
C105 C 0.2859(3) -0.0171(3) 0.5019(2) 0.0381(10) Uani 1 d . .
H10M H 0.3377(3) -0.0534(3) 0.5255(2) 0.057 Uiso 1 calc R .
H10N H 0.2649(3) -0.0582(3) 0.4897(2) 0.057 Uiso 1 calc R .
H10O H 0.2329(3) 0.0219(3) 0.5258(2) 0.057 Uiso 1 calc R .
C106 C 0.3540(3) 0.1067(3) 0.4671(2) 0.0319(9) Uani 1 d . .
H10P H 0.3764(3) 0.1458(3) 0.4321(2) 0.048 Uiso 1 calc R .
H10Q H 0.4057(3) 0.0693(3) 0.4907(2) 0.048 Uiso 1 calc R .
H10R H 0.3012(3) 0.1451(3) 0.4914(2) 0.048 Uiso 1 calc R .
C107 C -0.3065(2) 0.8116(2) 0.2961(2) 0.0210(6) Uani 1 d . .
C108 C -0.4147(3) 0.8391(3) 0.3106(2) 0.0256(7) Uani 1 d . .
H10S H -0.4395(3) 0.8354(3) 0.2771(2) 0.038 Uiso 1 calc R .
H10T H -0.4429(3) 0.9020(3) 0.3173(2) 0.038 Uiso 1 calc R .
H10U H -0.4306(3) 0.7973(3) 0.3465(2) 0.038 Uiso 1 calc R .
C109 C -0.2700(3) 0.8179(3) 0.3490(2) 0.0274(8) Uani 1 d . .
H10V H -0.3004(3) 0.8805(3) 0.3564(2) 0.041 Uiso 1 calc R .
H10W H -0.2013(3) 0.8025(3) 0.3402(2) 0.041 Uiso 1 calc R .
H10X H -0.2849(3) 0.7749(3) 0.3845(2) 0.041 Uiso 1 calc R .
C110 C -0.2840(3) 0.8777(2) 0.2392(2) 0.0255(7) Uani 1 d . .
H11A H -0.3082(3) 0.8722(2) 0.2061(2) 0.038 Uiso 1 calc R .
H11B H -0.2154(3) 0.8623(2) 0.2296(2) 0.038 Uiso 1 calc R .
H11C H -0.3142(3) 0.9408(2) 0.2455(2) 0.038 Uiso 1 calc R .
C111 C -0.3313(3) 0.5179(3) 0.2756(2) 0.0236(7) Uani 1 d . .
C112 C -0.2754(3) 0.4181(3) 0.2690(2) 0.0347(9) Uani 1 d . .
H11D H -0.3195(3) 0.3878(3) 0.2710(2) 0.052 Uiso 1 calc R .
H11E H -0.2367(3) 0.3858(3) 0.3013(2) 0.052 Uiso 1 calc R .
H11F H -0.2342(3) 0.4171(3) 0.2306(2) 0.052 Uiso 1 calc R .
C113 C -0.3906(4) 0.5672(3) 0.2240(3) 0.0447(12) Uani 1 d . .
H11G H -0.4327(4) 0.5352(3) 0.2249(3) 0.067 Uiso 1 calc R .
H11H H -0.3482(4) 0.5673(3) 0.1860(3) 0.067 Uiso 1 calc R .
H11I H -0.4285(4) 0.6306(3) 0.2282(3) 0.067 Uiso 1 calc R .
C114 C -0.39748(8) 0.51533(8) 0.33524(4) 0.0499(14) Uani 1 d . .
H11J H -0.43811(8) 0.48199(8) 0.33569(4) 0.075 Uiso 1 calc R .
H11K H -0.43692(8) 0.57813(8) 0.34005(4) 0.075 Uiso 1 calc R .
H11L H -0.35958(8) 0.48425(8) 0.36797(4) 0.075 Uiso 1 calc R .
C200 C -0.03616(8) 0.75174(8) 0.39637(4) 0.094(3) Uani 1 d R .
H20D H -0.05033(8) 0.73094(8) 0.36509(4) 0.113 Uiso 1 calc R .
H20E H 0.03189(8) 0.71966(8) 0.40030(4) 0.113 Uiso 1 calc R .
Cl21 Cl -0.10332(8) 0.72990(8) 0.46157(4) 0.0958(7) Uani 1 d R .
Cl22 Cl -0.06446(8) 0.87144(8) 0.37817(4) 0.1131(9) Uani 1 d R .
C300 C -0.14556(8) 1.04854(8) 0.04607(4) 0.103(3) Uani 1 d R .
H30D H -0.09888(8) 0.99127(8) 0.06521(4) 0.124 Uiso 1 calc R .
H30E H -0.16346(8) 1.03587(8) 0.01263(4) 0.124 Uiso 1 calc R .
Cl31 Cl -0.09556(8) 1.13724(8) 0.01927(4) 0.1355(13) Uani 1 d R .
Cl32 Cl -0.24986(8) 1.08934(8) 0.09987(4) 0.1319(12) Uani 1 d R .
C400 C -0.19994(8) 0.52812(8) 0.41752(4) 0.050 Uiso 0.50 d PR 1
H40A H -0.26216(8) 0.57155(8) 0.40608(4) 0.060 Uiso 0.50 calc PR 1
H40B H -0.15170(8) 0.53101(8) 0.38202(4) 0.060 Uiso 0.50 calc PR 1
Cl41 Cl -0.20266(8) 0.42054(8) 0.43787(4) 0.0861(11) Uani 0.50 d PR 1
Cl42 Cl -0.17328(8) 0.56475(8) 0.47545(4) 0.0935(15) Uani 0.50 d PR 1
C401 C -0.15864(8) 0.52832(8) 0.48652(4) 0.050 Uiso 0.50 d PR 2
H40C H -0.09371(8) 0.52926(8) 0.47908(4) 0.060 Uiso 0.50 calc PR 2
H40D H -0.19962(8) 0.57874(8) 0.50752(4) 0.060 Uiso 0.50 calc PR 2
Cl44 Cl -0.15700(8) 0.43156(8) 0.53233(4) 0.0741(9) Uani 0.50 d PR 2
Cl43 Cl -0.19668(8) 0.55475(8) 0.41665(4) 0.0933(15) Uani 0.50 d PR 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0163(2) 0.0163(2) 0.0122(2) -0.0033(2) 0.00019(15) -0.0041(2)
Co2 0.0154(2) 0.0166(2) 0.0179(2) -0.0038(2) -0.0033(2) -0.0048(2)
O1 0.0213(12) 0.0173(11) 0.0151(10) -0.0039(9) -0.0004(9) -0.0051(9)
O2 0.0165(11) 0.0231(12) 0.0207(11) -0.0047(10) -0.0062(9) -0.0034(9)
O3 0.0170(11) 0.0186(11) 0.0161(10) -0.0056(9) 0.0001(8) -0.0028(9)
O4 0.0202(12) 0.0180(11) 0.0215(11) -0.0031(9) -0.0068(9) -0.0053(9)
O5 0.0187(11) 0.0188(11) 0.0151(10) -0.0020(9) -0.0013(8) -0.0049(9)
O6 0.0175(12) 0.0188(11) 0.0230(12) -0.0065(9) -0.0015(9) -0.0052(9)
N1 0.0153(13) 0.0174(13) 0.0146(12) -0.0036(10) -0.0008(10) -0.0031(10)
N2 0.0184(14) 0.0188(13) 0.0175(13) -0.0031(11) -0.0037(10) -0.0062(11)
N3 0.0177(13) 0.0174(13) 0.0125(11) -0.0038(10) 0.0004(10) -0.0040(10)
N4 0.0163(13) 0.0180(13) 0.0158(12) -0.0036(10) -0.0018(10) -0.0056(10)
N5 0.0196(14) 0.0167(13) 0.0154(12) -0.0015(10) -0.0019(10) -0.0080(11)
N6 0.0148(13) 0.0171(13) 0.0210(13) -0.0064(11) -0.0020(10) -0.0041(10)
C1 0.017(2) 0.021(2) 0.0145(14) -0.0041(12) -0.0010(11) -0.0061(12)
C2 0.017(2) 0.022(2) 0.0141(14) -0.0042(12) -0.0003(11) -0.0059(12)
C3 0.023(2) 0.023(2) 0.0161(14) -0.0035(13) 0.0020(12) -0.0096(14)
C4 0.019(2) 0.026(2) 0.0156(14) -0.0046(13) 0.0011(12) -0.0046(13)
C5 0.026(2) 0.025(2) 0.0146(14) -0.0078(13) -0.0004(12) -0.0044(14)
C6 0.021(2) 0.020(2) 0.0152(14) -0.0049(12) -0.0027(12) -0.0033(13)
C7 0.0174(15) 0.0169(14) 0.0122(13) -0.0034(11) 0.0018(11) -0.0048(12)
C8 0.0173(15) 0.0195(15) 0.0149(13) -0.0035(12) 0.0002(11) -0.0085(12)
C9 0.0168(15) 0.023(2) 0.0115(13) -0.0018(12) -0.0004(11) -0.0070(12)
C10 0.0166(15) 0.020(2) 0.0168(14) -0.0032(12) 0.0008(11) -0.0076(12)
C11 0.019(2) 0.024(2) 0.0172(14) -0.0066(13) 0.0008(12) -0.0103(13)
C12 0.0150(15) 0.022(2) 0.0157(14) -0.0029(12) 0.0015(11) -0.0061(12)
C13 0.022(2) 0.020(2) 0.0182(15) -0.0020(12) -0.0048(12) -0.0075(13)
C14 0.020(2) 0.020(2) 0.0193(15) -0.0018(12) -0.0053(12) -0.0064(13)
C15 0.023(2) 0.029(2) 0.021(2) -0.0016(14) -0.0086(13) -0.0055(14)
C16 0.023(2) 0.038(2) 0.022(2) -0.007(2) -0.0074(13) -0.006(2)
C17 0.024(2) 0.030(2) 0.021(2) -0.0048(14) -0.0044(13) -0.0080(15)
C18 0.018(2) 0.026(2) 0.0178(15) -0.0021(13) -0.0036(12) -0.0061(13)
C19 0.030(2) 0.020(2) 0.0181(15) -0.0065(13) -0.0041(13) -0.0047(14)
C20 0.036(2) 0.025(2) 0.033(2) -0.007(2) -0.002(2) -0.014(2)
C21 0.040(2) 0.025(2) 0.031(2) -0.005(2) -0.010(2) 0.001(2)
C22 0.055(3) 0.027(2) 0.026(2) -0.013(2) 0.000(2) -0.011(2)
C23 0.032(2) 0.027(2) 0.0144(15) -0.0031(13) 0.0041(13) -0.009(2)
C24 0.036(2) 0.040(2) 0.032(2) -0.006(2) 0.012(2) -0.007(2)
C25 0.053(3) 0.054(3) 0.019(2) -0.003(2) -0.005(2) -0.020(2)
C26 0.048(3) 0.032(2) 0.024(2) -0.004(2) 0.008(2) -0.018(2)
C27 0.021(2) 0.044(2) 0.025(2) -0.005(2) -0.0103(14) -0.004(2)
C28 0.030(2) 0.084(4) 0.037(2) -0.016(3) -0.014(2) -0.006(2)
C29 0.032(2) 0.036(2) 0.041(2) 0.000(2) -0.010(2) 0.002(2)
C30 0.022(2) 0.052(3) 0.041(2) -0.016(2) -0.005(2) -0.013(2)
C31 0.025(2) 0.041(2) 0.021(2) -0.009(2) -0.0043(14) -0.006(2)
C32 0.032(2) 0.108(5) 0.026(2) -0.022(3) 0.001(2) -0.022(3)
C33 0.049(3) 0.053(3) 0.023(2) -0.002(2) 0.000(2) -0.010(2)
C34 0.057(3) 0.045(3) 0.036(2) -0.018(2) 0.000(2) -0.013(2)
C41 0.020(2) 0.0140(14) 0.0152(14) -0.0010(11) -0.0002(11) -0.0049(12)
C42 0.019(2) 0.0167(14) 0.0139(13) -0.0014(11) -0.0025(11) -0.0055(12)
C43 0.021(2) 0.0188(15) 0.0161(14) -0.0031(12) -0.0018(12) -0.0056(13)
C44 0.028(2) 0.019(2) 0.0166(14) -0.0024(12) -0.0058(13) -0.0063(14)
C45 0.023(2) 0.0167(15) 0.023(2) -0.0036(13) -0.0065(13) -0.0052(13)
C46 0.020(2) 0.0176(15) 0.0190(15) -0.0027(12) -0.0032(12) -0.0049(12)
C47 0.0153(15) 0.0195(15) 0.0161(14) -0.0054(12) -0.0009(11) -0.0049(12)
C48 0.0168(15) 0.0183(15) 0.0141(13) -0.0048(12) 0.0012(11) -0.0068(12)
C49 0.018(2) 0.0151(14) 0.0155(14) -0.0031(11) -0.0030(11) -0.0057(12)
C50 0.018(2) 0.020(2) 0.0194(15) -0.0071(13) 0.0016(12) -0.0049(12)
C51 0.021(2) 0.022(2) 0.0158(14) -0.0038(12) 0.0044(12) -0.0077(13)
C52 0.021(2) 0.019(2) 0.0157(14) -0.0036(12) -0.0002(12) -0.0064(13)
C53 0.0163(15) 0.0164(14) 0.0167(14) -0.0037(12) -0.0014(11) -0.0043(12)
C54 0.0153(15) 0.0181(15) 0.0205(15) -0.0045(12) 0.0010(11) -0.0053(12)
C55 0.020(2) 0.019(2) 0.027(2) -0.0026(13) -0.0029(13) -0.0082(13)
C56 0.025(2) 0.021(2) 0.035(2) -0.0037(15) -0.0076(15) -0.0109(14)
C57 0.024(2) 0.025(2) 0.027(2) -0.0039(14) -0.0072(14) -0.0103(14)
C58 0.022(2) 0.021(2) 0.0196(15) -0.0021(13) -0.0055(12) -0.0076(13)
C59 0.038(2) 0.024(2) 0.0162(15) -0.0035(13) -0.0092(14) -0.005(2)
C60 0.079(4) 0.036(2) 0.020(2) -0.001(2) -0.007(2) -0.023(2)
C61 0.046(3) 0.039(2) 0.046(3) -0.021(2) -0.028(2) 0.004(2)
C62 0.030(2) 0.023(2) 0.023(2) -0.0098(14) -0.0037(14) -0.0083(15)
C63 0.019(2) 0.020(2) 0.033(2) -0.0116(15) -0.0022(14) -0.0034(13)
C64 0.029(2) 0.021(2) 0.060(3) -0.016(2) -0.010(2) -0.004(2)
C65 0.021(2) 0.042(2) 0.034(2) -0.019(2) 0.0051(15) -0.008(2)
C66 0.021(2) 0.031(2) 0.043(2) -0.014(2) -0.007(2) -0.004(2)
C67 0.025(2) 0.019(2) 0.039(2) 0.0032(15) -0.007(2) -0.0101(14)
C68 0.052(3) 0.023(2) 0.080(4) 0.012(2) -0.033(3) -0.018(2)
C69 0.026(2) 0.022(2) 0.052(3) -0.002(2) -0.011(2) -0.004(2)
C70 0.045(3) 0.039(2) 0.036(2) 0.011(2) -0.003(2) -0.017(2)
C71 0.040(2) 0.039(2) 0.045(2) -0.001(2) -0.020(2) -0.024(2)
C72 0.069(4) 0.046(3) 0.063(3) 0.006(3) -0.046(3) -0.025(3)
C73 0.038(3) 0.071(4) 0.080(4) 0.007(3) -0.028(3) -0.030(3)
C74 0.082(5) 0.078(4) 0.067(4) -0.028(3) -0.030(3) -0.037(4)
C81 0.024(2) 0.0173(15) 0.0164(14) -0.0040(12) -0.0010(12) -0.0089(13)
C82 0.024(2) 0.020(2) 0.0151(14) -0.0041(12) -0.0009(12) -0.0092(13)
C83 0.024(2) 0.033(2) 0.020(2) 0.0032(14) -0.0064(13) -0.015(2)
C84 0.032(2) 0.054(3) 0.024(2) 0.008(2) -0.009(2) -0.029(2)
C85 0.035(2) 0.042(2) 0.020(2) 0.008(2) -0.0078(15) -0.024(2)
C86 0.026(2) 0.026(2) 0.0162(15) -0.0001(13) -0.0043(13) -0.0118(14)
C87 0.0153(15) 0.021(2) 0.0154(14) -0.0033(12) -0.0003(11) -0.0078(12)
C88 0.018(2) 0.0175(15) 0.0171(14) -0.0042(12) 0.0001(11) -0.0081(12)
C89 0.0146(15) 0.021(2) 0.0205(15) -0.0065(13) -0.0013(11) -0.0068(12)
C90 0.020(2) 0.021(2) 0.020(2) -0.0047(13) -0.0066(12) -0.0058(13)
C91 0.025(2) 0.024(2) 0.0180(15) -0.0070(13) -0.0044(12) -0.0080(14)
C92 0.021(2) 0.0171(15) 0.0194(15) -0.0048(12) -0.0031(12) -0.0062(12)
C93 0.0150(15) 0.0182(15) 0.0191(14) -0.0044(12) -0.0029(11) -0.0038(12)
C94 0.018(2) 0.0179(15) 0.0188(14) -0.0047(12) -0.0023(12) -0.0060(12)
C95 0.016(2) 0.020(2) 0.0190(15) -0.0045(12) -0.0017(11) -0.0045(12)
C96 0.017(2) 0.020(2) 0.023(2) -0.0047(13) 0.0004(12) -0.0050(13)
C97 0.020(2) 0.021(2) 0.0190(15) -0.0038(12) -0.0026(12) -0.0075(13)
C98 0.018(2) 0.0187(15) 0.023(2) -0.0062(13) -0.0021(12) -0.0064(12)
C99 0.037(3) 0.107(5) 0.039(3) 0.032(3) -0.016(2) -0.050(3)
C100 0.031(3) 0.137(7) 0.046(3) 0.035(4) -0.020(2) -0.049(4)
C101 0.095(5) 0.145(8) 0.068(4) 0.042(5) -0.033(4) -0.105(6)
C102 0.028(3) 0.162(8) 0.033(3) 0.024(4) -0.005(2) -0.039(4)
C103 0.028(2) 0.023(2) 0.019(2) 0.0039(13) -0.0047(13) -0.0084(14)
C104 0.040(2) 0.019(2) 0.031(2) -0.001(2) -0.005(2) -0.003(2)
C105 0.039(2) 0.042(2) 0.025(2) 0.013(2) -0.009(2) -0.016(2)
C106 0.033(2) 0.036(2) 0.024(2) -0.004(2) -0.012(2) -0.006(2)
C107 0.019(2) 0.019(2) 0.023(2) -0.0051(13) -0.0026(12) -0.0042(13)
C108 0.021(2) 0.021(2) 0.027(2) -0.0060(14) 0.0006(13) -0.0016(14)
C109 0.031(2) 0.025(2) 0.025(2) -0.0084(15) -0.0058(15) -0.0055(15)
C110 0.025(2) 0.018(2) 0.028(2) -0.0029(14) -0.0030(14) -0.0043(14)
C111 0.021(2) 0.024(2) 0.028(2) -0.0053(14) -0.0013(13) -0.0113(14)
C112 0.026(2) 0.027(2) 0.057(3) -0.016(2) -0.005(2) -0.011(2)
C113 0.041(3) 0.040(3) 0.063(3) 0.000(2) -0.028(2) -0.019(2)
C114 0.053(3) 0.059(3) 0.049(3) -0.027(3) 0.025(2) -0.039(3)
C200 0.072(5) 0.108(7) 0.083(6) 0.010(5) -0.022(4) -0.027(5)
Cl21 0.0777(13) 0.113(2) 0.0559(10) 0.0053(10) -0.0027(9) -0.0107(12)
Cl22 0.111(2) 0.176(3) 0.0660(12) -0.0070(15) -0.0098(12) -0.079(2)
C300 0.160(10) 0.083(6) 0.074(5) -0.017(5) -0.020(6) -0.048(6)
Cl31 0.274(4) 0.0784(14) 0.094(2) 0.0141(12) -0.075(2) -0.098(2)
Cl32 0.163(3) 0.106(2) 0.105(2) -0.029(2) -0.062(2) 0.003(2)
Cl41 0.102(3) 0.064(2) 0.094(3) -0.025(2) -0.026(2) -0.018(2)
Cl42 0.058(2) 0.162(4) 0.094(3) -0.080(3) 0.006(2) -0.049(2)
Cl44 0.069(2) 0.082(2) 0.061(2) 0.001(2) -0.023(2) -0.018(2)
Cl43 0.061(2) 0.160(4) 0.045(2) -0.005(2) -0.0032(14) -0.038(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
Co1 O5 1.895(2) . ?
Co1 O3 1.897(2) . ?
Co1 O1 1.905(2) . ?
Co1 N5 1.916(3) . ?
Co1 N1 1.926(3) . ?
Co1 N3 1.934(3) . ?
Co2 O4 1.898(2) . ?
Co2 O2 1.898(2) . ?
Co2 O6 1.900(2) . ?
Co2 N4 1.927(3) . ?
Co2 N2 1.937(3) . ?
Co2 N6 1.939(3) . ?
O1 C1 1.295(4) . ?
O2 C14 1.301(4) . ?
O3 C41 1.300(4) . ?
O4 C54 1.298(4) . ?
O5 C81 1.299(4) . ?
O6 C94 1.301(4) . ?
N1 C2 1.343(4) . ?
N1 C7 1.425(4) . ?
N2 C13 1.342(4) . ?
N2 C9 1.429(4) . ?
N3 C42 1.344(4) . ?
N3 C47 1.431(4) . ?
N4 C53 1.344(4) . ?
N4 C49 1.425(4) . ?
N5 C82 1.338(4) . ?
N5 C87 1.421(4) . ?
N6 C93 1.343(4) . ?
N6 C89 1.421(4) . ?
C1 C6 1.425(4) . ?
C1 C2 1.438(5) . ?
C2 C3 1.432(4) . ?
C3 C4 1.371(5) . ?
C4 C5 1.425(5) . ?
C4 C23 1.539(5) . ?
C5 C6 1.379(5) . ?
C6 C19 1.531(5) . ?
C7 C12 1.396(5) . ?
C7 C8 1.400(5) . ?
C8 C9 1.389(5) . ?
C9 C10 1.399(5) . ?
C10 C11 1.395(5) . ?
C11 C12 1.395(5) . ?
C13 C18 1.421(5) . ?
C13 C14 1.436(5) . ?
C14 C15 1.430(5) . ?
C15 C16 1.381(5) . ?
C15 C27 1.539(5) . ?
C16 C17 1.431(5) . ?
C17 C18 1.373(5) . ?
C17 C31 1.531(5) . ?
C19 C22 1.536(5) . ?
C19 C20 1.543(6) . ?
C19 C21 1.544(5) . ?
C23 C24 1.532(6) . ?
C23 C26 1.533(6) . ?
C23 C25 1.534(6) . ?
C27 C30 1.535(6) . ?
C27 C29 1.536(7) . ?
C27 C28 1.539(6) . ?
C31 C34 1.516(7) . ?
C31 C32 1.531(6) . ?
C31 C33 1.540(6) . ?
C41 C46 1.430(5) . ?
C41 C42 1.435(4) . ?
C42 C43 1.423(5) . ?
C43 C44 1.371(5) . ?
C44 C45 1.434(5) . ?
C44 C59 1.531(5) . ?
C45 C46 1.387(5) . ?
C46 C63 1.525(5) . ?
C47 C48 1.384(5) . ?
C47 C52 1.395(4) . ?
C48 C49 1.394(5) . ?
C49 C50 1.399(4) . ?
C50 C51 1.389(5) . ?
C51 C52 1.394(5) . ?
C53 C58 1.412(5) . ?
C53 C54 1.447(5) . ?
C54 C55 1.430(5) . ?
C55 C56 1.367(5) . ?
C55 C67 1.533(5) . ?
C56 C57 1.434(5) . ?
C57 C58 1.365(5) . ?
C57 C71 1.531(5) . ?
C59 C62 1.531(5) . ?
C59 C61 1.534(6) . ?
C59 C60 1.545(6) . ?
C63 C64 1.532(5) . ?
C63 C65 1.535(6) . ?
C63 C66 1.539(5) . ?
C67 C70 1.523(7) . ?
C67 C68 1.528(6) . ?
C67 C69 1.531(6) . ?
C71 C73 1.530(7) . ?
C71 C72 1.534(7) . ?
C71 C74 1.542(8) . ?
C81 C86 1.428(5) . ?
C81 C82 1.439(5) . ?
C82 C83 1.419(5) . ?
C83 C84 1.367(5) . ?
C84 C85 1.435(6) . ?
C84 C99 1.535(6) . ?
C85 C86 1.372(5) . ?
C86 C103 1.532(5) . ?
C87 C88 1.392(5) . ?
C87 C92 1.394(5) . ?
C88 C89 1.384(5) . ?
C89 C90 1.398(5) . ?
C90 C91 1.389(5) . ?
C91 C92 1.402(5) . ?
C93 C98 1.423(5) . ?
C93 C94 1.446(5) . ?
C94 C95 1.428(5) . ?
C95 C96 1.380(5) . ?
C95 C107 1.535(5) . ?
C96 C97 1.424(5) . ?
C97 C98 1.374(5) . ?
C97 C111 1.530(5) . ?
C99 C101 1.531(11) . ?
C99 C102 1.547(9) . ?
C99 C100 1.548(8) . ?
C103 C105 1.528(5) . ?
C103 C104 1.539(6) . ?
C103 C106 1.549(6) . ?
C107 C109 1.531(5) . ?
C107 C108 1.537(5) . ?
C107 C110 1.540(5) . ?
C111 C112 1.535(5) . ?
C111 C114 1.538(4) . ?
C111 C113 1.542(6) . ?
C200 Cl21 1.68 . ?
C200 Cl22 1.76 . ?
C300 Cl31 1.80 . ?
C300 Cl32 1.82 . ?
C400 Cl41 1.70 . ?
C400 Cl42 1.82 . ?
C401 Cl44 1.64 . ?
C401 Cl43 1.77 . ?

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
O5 Co1 O3 87.64(10) . . ?
O5 Co1 O1 90.02(10) . . ?
O3 Co1 O1 90.61(10) . . ?
O5 Co1 N5 84.10(11) . . ?
O3 Co1 N5 171.70(11) . . ?
O1 Co1 N5 88.61(11) . . ?
O5 Co1 N1 172.92(11) . . ?
O3 Co1 N1 88.98(11) . . ?
O1 Co1 N1 83.80(11) . . ?
N5 Co1 N1 99.14(12) . . ?
O5 Co1 N3 87.03(11) . . ?
O3 Co1 N3 83.76(11) . . ?
O1 Co1 N3 173.74(11) . . ?
N5 Co1 N3 96.57(12) . . ?
N1 Co1 N3 98.78(12) . . ?
O4 Co2 O2 88.83(11) . . ?
O4 Co2 O6 89.35(11) . . ?
O2 Co2 O6 87.75(11) . . ?
O4 Co2 N4 83.96(11) . . ?
O2 Co2 N4 172.75(12) . . ?
O6 Co2 N4 91.49(11) . . ?
O4 Co2 N2 90.38(12) . . ?
O2 Co2 N2 84.03(11) . . ?
O6 Co2 N2 171.78(11) . . ?
N4 Co2 N2 96.65(12) . . ?
O4 Co2 N6 171.80(11) . . ?
O2 Co2 N6 86.92(12) . . ?
O6 Co2 N6 83.49(11) . . ?
N4 Co2 N6 100.15(12) . . ?
N2 Co2 N6 96.15(12) . . ?
C1 O1 Co1 113.1(2) . . ?
C14 O2 Co2 112.8(2) . . ?
C41 O3 Co1 111.8(2) . . ?
C54 O4 Co2 113.4(2) . . ?
C81 O5 Co1 113.2(2) . . ?
C94 O6 Co2 110.6(2) . . ?
C2 N1 C7 120.9(3) . . ?
C2 N1 Co1 112.0(2) . . ?
C7 N1 Co1 127.1(2) . . ?
C13 N2 C9 120.8(3) . . ?
C13 N2 Co2 111.9(2) . . ?
C9 N2 Co2 126.6(2) . . ?
C42 N3 C47 120.4(3) . . ?
C42 N3 Co1 111.0(2) . . ?
C47 N3 Co1 127.9(2) . . ?
C53 N4 C49 121.2(3) . . ?
C53 N4 Co2 112.6(2) . . ?
C49 N4 Co2 125.9(2) . . ?
C82 N5 C87 120.6(3) . . ?
C82 N5 Co1 112.4(2) . . ?
C87 N5 Co1 126.4(2) . . ?
C93 N6 C89 120.1(3) . . ?
C93 N6 Co2 110.6(2) . . ?
C89 N6 Co2 127.9(2) . . ?
O1 C1 C6 123.9(3) . . ?
O1 C1 C2 116.7(3) . . ?
C6 C1 C2 119.3(3) . . ?
N1 C2 C3 125.8(3) . . ?
N1 C2 C1 113.4(3) . . ?
C3 C2 C1 120.8(3) . . ?
C4 C3 C2 118.6(3) . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 C23 122.4(3) . . ?
C5 C4 C23 118.2(3) . . ?
C6 C5 C4 124.2(3) . . ?
C5 C6 C1 116.9(3) . . ?
C5 C6 C19 123.2(3) . . ?
C1 C6 C19 119.9(3) . . ?
C12 C7 C8 119.9(3) . . ?
C12 C7 N1 121.8(3) . . ?
C8 C7 N1 118.0(3) . . ?
C9 C8 C7 120.4(3) . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 N2 118.8(3) . . ?
C10 C9 N2 121.1(3) . . ?
C11 C10 C9 119.2(3) . . ?
C12 C11 C10 121.2(3) . . ?
C11 C12 C7 119.1(3) . . ?
N2 C13 C18 126.3(3) . . ?
N2 C13 C14 113.7(3) . . ?
C18 C13 C14 120.0(3) . . ?
O2 C14 C15 122.7(3) . . ?
O2 C14 C13 117.0(3) . . ?
C15 C14 C13 120.3(3) . . ?
C16 C15 C14 116.5(3) . . ?
C16 C15 C27 122.9(3) . . ?
C14 C15 C27 120.7(3) . . ?
C15 C16 C17 124.4(3) . . ?
C18 C17 C16 118.5(3) . . ?
C18 C17 C31 122.7(3) . . ?
C16 C17 C31 118.8(3) . . ?
C17 C18 C13 120.1(3) . . ?
C6 C19 C22 112.1(3) . . ?
C6 C19 C20 110.1(3) . . ?
C22 C19 C20 107.5(3) . . ?
C6 C19 C21 109.5(3) . . ?
C22 C19 C21 107.7(3) . . ?
C20 C19 C21 109.9(3) . . ?
C24 C23 C26 107.9(4) . . ?
C24 C23 C25 109.1(4) . . ?
C26 C23 C25 109.5(4) . . ?
C24 C23 C4 109.4(3) . . ?
C26 C23 C4 111.3(3) . . ?
C25 C23 C4 109.5(3) . . ?
C30 C27 C29 109.1(4) . . ?
C30 C27 C15 111.0(3) . . ?
C29 C27 C15 108.3(4) . . ?
C30 C27 C28 107.5(4) . . ?
C29 C27 C28 109.2(4) . . ?
C15 C27 C28 111.6(3) . . ?
C34 C31 C17 108.6(4) . . ?
C34 C31 C32 109.6(4) . . ?
C17 C31 C32 111.4(3) . . ?
C34 C31 C33 108.6(4) . . ?
C17 C31 C33 110.8(4) . . ?
C32 C31 C33 108.0(4) . . ?
O3 C41 C46 123.0(3) . . ?
O3 C41 C42 117.2(3) . . ?
C46 C41 C42 119.8(3) . . ?
N3 C42 C43 126.0(3) . . ?
N3 C42 C41 113.1(3) . . ?
C43 C42 C41 120.9(3) . . ?
C44 C43 C42 119.4(3) . . ?
C43 C44 C45 118.9(3) . . ?
C43 C44 C59 120.2(3) . . ?
C45 C44 C59 120.8(3) . . ?
C46 C45 C44 124.2(3) . . ?
C45 C46 C41 116.6(3) . . ?
C45 C46 C63 123.3(3) . . ?
C41 C46 C63 120.0(3) . . ?
C48 C47 C52 119.8(3) . . ?
C48 C47 N3 118.1(3) . . ?
C52 C47 N3 122.0(3) . . ?
C47 C48 C49 121.0(3) . . ?
C48 C49 C50 119.4(3) . . ?
C48 C49 N4 119.6(3) . . ?
C50 C49 N4 120.8(3) . . ?
C51 C50 C49 119.3(3) . . ?
C50 C51 C52 121.2(3) . . ?
C51 C52 C47 119.2(3) . . ?
N4 C53 C58 127.1(3) . . ?
N4 C53 C54 112.9(3) . . ?
C58 C53 C54 120.0(3) . . ?
O4 C54 C55 123.3(3) . . ?
O4 C54 C53 116.8(3) . . ?
C55 C54 C53 119.9(3) . . ?
C56 C55 C54 116.5(3) . . ?
C56 C55 C67 123.7(3) . . ?
C54 C55 C67 119.8(3) . . ?
C55 C56 C57 124.5(3) . . ?
C58 C57 C56 118.7(3) . . ?
C58 C57 C71 123.1(3) . . ?
C56 C57 C71 118.2(3) . . ?
C57 C58 C53 120.1(3) . . ?
C44 C59 C62 111.0(3) . . ?
C44 C59 C61 112.8(3) . . ?
C62 C59 C61 107.6(3) . . ?
C44 C59 C60 107.5(3) . . ?
C62 C59 C60 108.6(3) . . ?
C61 C59 C60 109.3(4) . . ?
C46 C63 C64 108.9(3) . . ?
C46 C63 C65 110.7(3) . . ?
C64 C63 C65 110.1(3) . . ?
C46 C63 C66 111.7(3) . . ?
C64 C63 C66 107.7(3) . . ?
C65 C63 C66 107.7(3) . . ?
C70 C67 C68 108.0(4) . . ?
C70 C67 C69 110.1(4) . . ?
C68 C67 C69 107.2(4) . . ?
C70 C67 C55 110.0(3) . . ?
C68 C67 C55 111.3(3) . . ?
C69 C67 C55 110.2(3) . . ?
C73 C71 C57 109.4(4) . . ?
C73 C71 C72 107.1(5) . . ?
C57 C71 C72 111.6(4) . . ?
C73 C71 C74 108.7(5) . . ?
C57 C71 C74 109.3(4) . . ?
C72 C71 C74 110.8(5) . . ?
O5 C81 C86 123.4(3) . . ?
O5 C81 C82 116.3(3) . . ?
C86 C81 C82 120.2(3) . . ?
N5 C82 C83 125.8(3) . . ?
N5 C82 C81 113.6(3) . . ?
C83 C82 C81 120.5(3) . . ?
C84 C83 C82 119.3(3) . . ?
C83 C84 C85 119.1(4) . . ?
C83 C84 C99 121.8(4) . . ?
C85 C84 C99 119.1(4) . . ?
C86 C85 C84 124.5(3) . . ?
C85 C86 C81 116.3(3) . . ?
C85 C86 C103 123.5(3) . . ?
C81 C86 C103 120.2(3) . . ?
C88 C87 C92 119.9(3) . . ?
C88 C87 N5 118.6(3) . . ?
C92 C87 N5 121.4(3) . . ?
C89 C88 C87 120.8(3) . . ?
C88 C89 C90 119.9(3) . . ?
C88 C89 N6 118.3(3) . . ?
C90 C89 N6 121.7(3) . . ?
C91 C90 C89 119.1(3) . . ?
C90 C91 C92 121.3(3) . . ?
C87 C92 C91 118.8(3) . . ?
N6 C93 C98 126.4(3) . . ?
N6 C93 C94 112.9(3) . . ?
C98 C93 C94 120.7(3) . . ?
O6 C94 C95 123.9(3) . . ?
O6 C94 C93 116.7(3) . . ?
C95 C94 C93 119.5(3) . . ?
C96 C95 C94 117.0(3) . . ?
C96 C95 C107 123.6(3) . . ?
C94 C95 C107 119.4(3) . . ?
C95 C96 C97 124.2(3) . . ?
C98 C97 C96 119.5(3) . . ?
C98 C97 C111 122.3(3) . . ?
C96 C97 C111 118.1(3) . . ?
C97 C98 C93 119.0(3) . . ?
C101 C99 C84 108.8(6) . . ?
C101 C99 C102 110.2(5) . . ?
C84 C99 C102 109.5(4) . . ?
C101 C99 C100 110.1(5) . . ?
C84 C99 C100 111.4(4) . . ?
C102 C99 C100 106.7(6) . . ?
C105 C103 C86 111.9(3) . . ?
C105 C103 C104 108.3(3) . . ?
C86 C103 C104 109.9(3) . . ?
C105 C103 C106 108.4(3) . . ?
C86 C103 C106 109.2(3) . . ?
C104 C103 C106 109.1(3) . . ?
C109 C107 C95 109.9(3) . . ?
C109 C107 C108 108.3(3) . . ?
C95 C107 C108 111.3(3) . . ?
C109 C107 C110 111.3(3) . . ?
C95 C107 C110 108.0(3) . . ?
C108 C107 C110 108.1(3) . . ?
C97 C111 C112 112.2(3) . . ?
C97 C111 C114 111.2(3) . . ?
C112 C111 C114 107.1(3) . . ?
C97 C111 C113 108.2(3) . . ?
C112 C111 C113 108.3(4) . . ?
C114 C111 C113 109.7(3) . . ?
Cl21 C200 Cl22 106.3 . . ?
Cl31 C300 Cl32 107.4 . . ?
Cl41 C400 Cl42 113.8 . . ?
Cl44 C401 Cl43 119.3 . . ?

_refine_diff_density_max         3.400
_refine_diff_density_min         -4.289
_refine_diff_density_rms         0.155

#===END

data_6
_database_code_CSD               199330

_audit_creation_method           SHELXL
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     '[C102 H132 Mn2 N6 O6], 0.5 CH2CL2'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C102.50 H133 Cl Mn2 N6 O6'
_chemical_formula_weight         1690.48
_chemical_melting_point          ?
_chemical_compound_source        ?

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'
Mn Mn 0.3368 0.7283 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   25.0716(9)
_cell_length_b                   15.7152(6)
_cell_length_c                   26.2842(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.43(1)
_cell_angle_gamma                90.00
_cell_volume                     9982.8(7)
_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       'opaque block'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3620
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_type   'not corrected'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       '705 images at 0.5 deg. in \w and 80 sec.'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56918
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         22.50
_reflns_number_total             13020
_reflns_number_observed          8962
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
Refinement on F^2^ for ALL reflections except for 94 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
are based on F, with F set to zero for negative F^2^. The observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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 w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+14.6399P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12926
_refine_ls_number_parameters     1072
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_obs          0.0592
_refine_ls_wR_factor_all         0.1444
_refine_ls_wR_factor_obs         0.1236
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.094
_refine_ls_shift/esd_max         -0.125
_refine_ls_shift/esd_mean        0.002

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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn 0.81489(2) -0.07118(4) 0.03304(2) 0.0263(2) Uani 1 d . .
Mn2 Mn 0.98035(2) 0.11015(4) 0.25190(2) 0.0268(2) Uani 1 d . .
O1 O 0.73709(10) -0.0682(2) 0.00905(11) 0.0282(7) Uani 1 d . .
C1 C 0.7126(2) -0.0563(2) 0.0473(2) 0.0275(10) Uani 1 d . .
C2 C 0.6566(2) -0.0317(3) 0.0383(2) 0.0324(11) Uani 1 d . .
C3 C 0.6376(2) -0.0193(3) 0.0830(2) 0.0370(12) Uani 1 d . .
H3 H 0.6003(2) -0.0020(3) 0.0779(2) 0.044 Uiso 1 calc R .
C4 C 0.6702(2) -0.0307(3) 0.1353(2) 0.0352(11) Uani 1 d . .
C5 C 0.7246(2) -0.0564(3) 0.1429(2) 0.0337(11) Uani 1 d . .
H5 H 0.7471(2) -0.0663(3) 0.1777(2) 0.040 Uiso 1 calc R .
C6 C 0.7463(2) -0.0678(3) 0.0997(2) 0.0298(11) Uani 1 d . .
N7 N 0.79972(13) -0.0908(2) 0.10055(13) 0.0266(8) Uani 1 d . .
C8 C 0.8397(2) -0.1022(3) 0.1500(2) 0.0265(10) Uani 1 d . .
C9 C 0.8658(2) -0.1802(3) 0.1625(2) 0.0286(10) Uani 1 d . .
H9 H 0.8555(2) -0.2270(3) 0.1391(2) 0.034 Uiso 1 calc R .
C10 C 0.9067(2) -0.1896(3) 0.2091(2) 0.0321(11) Uani 1 d . .
H10 H 0.9229(2) -0.2439(3) 0.2184(2) 0.038 Uiso 1 calc R .
C11 C 0.9247(2) -0.1209(3) 0.2426(2) 0.0298(11) Uani 1 d . .
H11 H 0.9534(2) -0.1278(3) 0.2742(2) 0.036 Uiso 1 calc R .
C12 C 0.9000(2) -0.0417(2) 0.2292(2) 0.0252(10) Uani 1 d . .
C13 C 0.8560(2) -0.0340(3) 0.1847(2) 0.0270(10) Uani 1 d . .
H13 H 0.8366(2) 0.0184(3) 0.1775(2) 0.032 Uiso 1 calc R .
N14 N 0.92042(13) 0.0334(2) 0.25921(13) 0.0279(8) Uani 1 d . .
C15 C 0.9099(2) 0.0451(2) 0.3068(2) 0.0260(10) Uani 1 d . .
C16 C 0.8778(2) -0.0089(3) 0.3296(2) 0.0290(10) Uani 1 d . .
H16 H 0.8596(2) -0.0566(3) 0.3104(2) 0.035 Uiso 1 calc R .
C17 C 0.8728(2) 0.0073(3) 0.3792(2) 0.0309(11) Uani 1 d . .
C18 C 0.9019(2) 0.0786(3) 0.4070(2) 0.0319(11) Uani 1 d . .
H18 H 0.9000(2) 0.0877(3) 0.4422(2) 0.038 Uiso 1 calc R .
C19 C 0.9327(2) 0.1353(3) 0.3863(2) 0.0270(10) Uani 1 d . .
O20 O 0.95963(10) 0.1699(2) 0.30747(10) 0.0277(7) Uani 1 d . .
C20 C 0.9346(2) 0.1197(3) 0.3340(2) 0.0277(10) Uani 1 d . .
C21 C 0.6211(2) -0.0170(3) -0.0182(2) 0.0390(12) Uani 1 d . .
C22 C 0.6448(2) 0.0571(3) -0.0432(2) 0.0505(14) Uani 1 d . .
H22A H 0.6219(2) 0.0662(3) -0.0793(2) 0.076 Uiso 1 calc R .
H22B H 0.6827(2) 0.0437(3) -0.0439(2) 0.076 Uiso 1 calc R .
H22C H 0.6448(2) 0.1089(3) -0.0224(2) 0.076 Uiso 1 calc R .
C23 C 0.6196(2) -0.0981(3) -0.0510(2) 0.0501(14) Uani 1 d . .
H23A H 0.5968(2) -0.0882(3) -0.0871(2) 0.075 Uiso 1 calc R .
H23B H 0.6036(2) -0.1447(3) -0.0351(2) 0.075 Uiso 1 calc R .
H23C H 0.6573(2) -0.1132(3) -0.0518(2) 0.075 Uiso 1 calc R .
C24 C 0.5612(2) 0.0046(3) -0.0191(2) 0.0546(14) Uani 1 d . .
H24A H 0.5395(2) 0.0136(3) -0.0557(2) 0.082 Uiso 1 calc R .
H24B H 0.5606(2) 0.0564(3) 0.0014(2) 0.082 Uiso 1 calc R .
H24C H 0.5452(2) -0.0426(3) -0.0038(2) 0.082 Uiso 1 calc R .
C25 C 0.6477(2) -0.0130(3) 0.1828(2) 0.0464(13) Uani 1 d . .
C26 C 0.6792(2) 0.0627(4) 0.2135(2) 0.074(2) Uani 1 d . .
H26A H 0.6651(2) 0.0746(4) 0.2441(2) 0.110 Uiso 1 calc R .
H26B H 0.6739(2) 0.1128(4) 0.1905(2) 0.110 Uiso 1 calc R .
H26C H 0.7187(2) 0.0489(4) 0.2255(2) 0.110 Uiso 1 calc R .
C27 C 0.6569(2) -0.0913(4) 0.2196(2) 0.058(2) Uani 1 d . .
H27A H 0.6423(2) -0.0794(4) 0.2500(2) 0.088 Uiso 1 calc R .
H27B H 0.6966(2) -0.1036(4) 0.2320(2) 0.088 Uiso 1 calc R .
H27C H 0.6376(2) -0.1405(4) 0.2003(2) 0.088 Uiso 1 calc R .
C28 C 0.5859(2) 0.0076(3) 0.1676(2) 0.0551(15) Uani 1 d . .
H28A H 0.5739(2) 0.0184(3) 0.1996(2) 0.083 Uiso 1 calc R .
H28B H 0.5651(2) -0.0406(3) 0.1484(2) 0.083 Uiso 1 calc R .
H28C H 0.5790(2) 0.0583(3) 0.1451(2) 0.083 Uiso 1 calc R .
C29 C 0.8405(2) -0.0507(3) 0.4074(2) 0.0401(12) Uani 1 d . .
C30 C 0.8819(2) -0.0975(3) 0.4521(2) 0.0537(14) Uani 1 d . .
H30A H 0.9073(2) -0.1308(3) 0.4374(2) 0.081 Uiso 1 calc R .
H30B H 0.8620(2) -0.1356(3) 0.4701(2) 0.081 Uiso 1 calc R .
H30C H 0.9030(2) -0.0559(3) 0.4774(2) 0.081 Uiso 1 calc R .
C31 C 0.8064(2) -0.1172(3) 0.3696(2) 0.060(2) Uani 1 d . .
H31A H 0.8312(2) -0.1515(3) 0.3546(2) 0.090 Uiso 1 calc R .
H31B H 0.7793(2) -0.0882(3) 0.3411(2) 0.090 Uiso 1 calc R .
H31C H 0.7872(2) -0.1541(3) 0.3889(2) 0.090 Uiso 1 calc R .
C32 C 0.8006(2) 0.0016(3) 0.4300(2) 0.0511(14) Uani 1 d . .
H32A H 0.7742(2) 0.0313(3) 0.4012(2) 0.077 Uiso 1 calc R .
H32B H 0.8215(2) 0.0433(3) 0.4552(2) 0.077 Uiso 1 calc R .
H32C H 0.7804(2) -0.0364(3) 0.4480(2) 0.077 Uiso 1 calc R .
C33 C 0.9657(2) 0.2087(3) 0.4184(2) 0.0329(11) Uani 1 d . .
C34 C 0.9458(2) 0.2940(3) 0.3913(2) 0.0432(12) Uani 1 d . .
H34A H 0.9493(2) 0.2929(3) 0.3550(2) 0.065 Uiso 1 calc R .
H34B H 0.9683(2) 0.3403(3) 0.4108(2) 0.065 Uiso 1 calc R .
H34C H 0.9069(2) 0.3031(3) 0.3907(2) 0.065 Uiso 1 calc R .
C35 C 0.9596(2) 0.2128(3) 0.4747(2) 0.0480(13) Uani 1 d . .
H35A H 0.9813(2) 0.2605(3) 0.4935(2) 0.072 Uiso 1 calc R .
H35B H 0.9729(2) 0.1596(3) 0.4932(2) 0.072 Uiso 1 calc R .
H35C H 0.9205(2) 0.2209(3) 0.4736(2) 0.072 Uiso 1 calc R .
C36 C 1.0273(2) 0.1975(3) 0.4214(2) 0.0420(12) Uani 1 d . .
H36A H 1.0321(2) 0.1948(3) 0.3857(2) 0.063 Uiso 1 calc R .
H36B H 1.0410(2) 0.1447(3) 0.4403(2) 0.063 Uiso 1 calc R .
H36C H 1.0483(2) 0.2459(3) 0.4403(2) 0.063 Uiso 1 calc R .
O41 O 0.81623(10) -0.0431(2) -0.03819(10) 0.0256(7) Uani 1 d . .
C41 C 0.80489(15) 0.0368(3) -0.0507(2) 0.0257(10) Uani 1 d . .
C42 C 0.79456(15) 0.0690(3) -0.1027(2) 0.0262(10) Uani 1 d . .
C43 C 0.7810(2) 0.1543(3) -0.1093(2) 0.0321(11) Uani 1 d . .
H43 H 0.7733(2) 0.1770(3) -0.1440(2) 0.038 Uiso 1 calc R .
C44 C 0.7777(2) 0.2102(3) -0.0679(2) 0.0344(11) Uani 1 d . .
C45 C 0.7902(2) 0.1792(3) -0.0174(2) 0.0311(11) Uani 1 d . .
H45 H 0.7899(2) 0.2160(3) 0.0112(2) 0.037 Uiso 1 calc R .
C46 C 0.80370(15) 0.0922(3) -0.0080(2) 0.0253(10) Uani 1 d . .
N47 N 0.81656(12) 0.0530(2) 0.03979(13) 0.0273(8) Uani 1 d . .
C48 C 0.8201(2) 0.1034(2) 0.0862(2) 0.0261(10) Uani 1 d . .
C49 C 0.7738(2) 0.1263(3) 0.1020(2) 0.0291(11) Uani 1 d . .
H49 H 0.7379(2) 0.1131(3) 0.0804(2) 0.035 Uiso 1 calc R .
C50 C 0.7799(2) 0.1684(3) 0.1493(2) 0.0307(11) Uani 1 d . .
H50 H 0.7479(2) 0.1845(3) 0.1599(2) 0.037 Uiso 1 calc R .
C51 C 0.8318(2) 0.1877(2) 0.1816(2) 0.0302(11) Uani 1 d . .
H51 H 0.8357(2) 0.2146(2) 0.2148(2) 0.036 Uiso 1 calc R .
C52 C 0.8779(2) 0.1670(2) 0.1647(2) 0.0244(10) Uani 1 d . .
C53 C 0.8723(2) 0.1268(2) 0.1166(2) 0.0248(10) Uani 1 d . .
H53 H 0.9041(2) 0.1153(2) 0.1045(2) 0.030 Uiso 1 calc R .
N54 N 0.93293(12) 0.1843(2) 0.19681(12) 0.0240(8) Uani 1 d . .
C55 C 0.9529(2) 0.2628(2) 0.1932(2) 0.0240(10) Uani 1 d . .
C56 C 0.9234(2) 0.3329(2) 0.1655(2) 0.0254(10) Uani 1 d . .
H56 H 0.8858(2) 0.3262(2) 0.1464(2) 0.030 Uiso 1 calc R .
C57 C 0.9483(2) 0.4095(2) 0.1659(2) 0.0264(10) Uani 1 d . .
C58 C 1.0060(2) 0.4147(3) 0.1923(2) 0.0330(11) Uani 1 d . .
H58 H 1.0238(2) 0.4678(3) 0.1911(2) 0.040 Uiso 1 calc R .
C59 C 1.0377(2) 0.3499(3) 0.2191(2) 0.0327(11) Uani 1 d . .
O60 O 1.03222(10) 0.2054(2) 0.24881(11) 0.0294(7) Uani 1 d . .
C60 C 1.0101(2) 0.2720(3) 0.2227(2) 0.0249(10) Uani 1 d . .
C61 C 0.7973(2) 0.0102(3) -0.1485(2) 0.0297(10) Uani 1 d . .
C62 C 0.8547(2) -0.0319(3) -0.1365(2) 0.0409(12) Uani 1 d . .
H62A H 0.8614(2) -0.0639(3) -0.1034(2) 0.061 Uiso 1 calc R .
H62B H 0.8831(2) 0.0121(3) -0.1331(2) 0.061 Uiso 1 calc R .
H62C H 0.8561(2) -0.0707(3) -0.1653(2) 0.061 Uiso 1 calc R .
C63 C 0.7893(2) 0.0590(3) -0.2003(2) 0.0414(12) Uani 1 d . .
H63A H 0.8181(2) 0.1027(3) -0.1961(2) 0.062 Uiso 1 calc R .
H63B H 0.7528(2) 0.0861(3) -0.2096(2) 0.062 Uiso 1 calc R .
H63C H 0.7920(2) 0.0194(3) -0.2283(2) 0.062 Uiso 1 calc R .
C64 C 0.7524(2) -0.0580(3) -0.1551(2) 0.0411(12) Uani 1 d . .
H64A H 0.7575(2) -0.0893(3) -0.1219(2) 0.062 Uiso 1 calc R .
H64B H 0.7550(2) -0.0975(3) -0.1832(2) 0.062 Uiso 1 calc R .
H64C H 0.7159(2) -0.0308(3) -0.1645(2) 0.062 Uiso 1 calc R .
C65 C 0.7576(2) 0.3018(3) -0.0817(2) 0.0517(15) Uani 1 d . .
C66 C 0.7691(2) 0.3591(3) -0.0341(2) 0.0534(14) Uani 1 d . .
H66A H 0.8083(2) 0.3554(3) -0.0150(2) 0.080 Uiso 1 calc R .
H66B H 0.7465(2) 0.3412(3) -0.0108(2) 0.080 Uiso 1 calc R .
H66C H 0.7599(2) 0.4179(3) -0.0454(2) 0.080 Uiso 1 calc R .
C67 C 0.7006(3) 0.3007(4) -0.1141(3) 0.131(4) Uani 1 d . .
H67A H 0.6974(3) 0.2618(4) -0.1439(3) 0.197 Uiso 1 calc R .
H67B H 0.6897(3) 0.3581(4) -0.1274(3) 0.197 Uiso 1 calc R .
H67C H 0.6763(3) 0.2814(4) -0.0927(3) 0.197 Uiso 1 calc R .
C68 C 0.7921(3) 0.3434(3) -0.1191(2) 0.084(2) Uani 1 d . .
H68A H 0.8313(3) 0.3463(3) -0.0999(2) 0.125 Uiso 1 calc R .
H68B H 0.7782(3) 0.4009(3) -0.1294(2) 0.125 Uiso 1 calc R .
H68C H 0.7877(3) 0.3083(3) -0.1508(2) 0.125 Uiso 1 calc R .
C69 C 0.9176(2) 0.4898(2) 0.1403(2) 0.0276(10) Uani 1 d . .
C70 C 0.9203(2) 0.5572(3) 0.1825(2) 0.0415(12) Uani 1 d . .
H70A H 0.9591(2) 0.5698(3) 0.2003(2) 0.062 Uiso 1 calc R .
H70B H 0.9017(2) 0.5361(3) 0.2084(2) 0.062 Uiso 1 calc R .
H70C H 0.9019(2) 0.6091(3) 0.1660(2) 0.062 Uiso 1 calc R .
C71 C 0.9450(2) 0.5260(3) 0.0991(2) 0.0513(14) Uani 1 d . .
H71A H 0.9841(2) 0.5377(3) 0.1159(2) 0.077 Uiso 1 calc R .
H71B H 0.9263(2) 0.5788(3) 0.0845(2) 0.077 Uiso 1 calc R .
H71C H 0.9419(2) 0.4845(3) 0.0706(2) 0.077 Uiso 1 calc R .
C72 C 0.8571(2) 0.4720(3) 0.1138(2) 0.0488(14) Uani 1 d . .
H72A H 0.8543(2) 0.4286(3) 0.0864(2) 0.073 Uiso 1 calc R .
H72B H 0.8391(2) 0.5244(3) 0.0977(2) 0.073 Uiso 1 calc R .
H72C H 0.8389(2) 0.4514(3) 0.1401(2) 0.073 Uiso 1 calc R .
C73 C 1.0997(2) 0.3587(3) 0.2456(2) 0.0476(14) Uani 1 d . .
C74 C 1.1319(2) 0.2872(3) 0.2275(2) 0.058(2) Uani 1 d . .
H74A H 1.1258(2) 0.2902(3) 0.1892(2) 0.087 Uiso 1 calc R .
H74B H 1.1191(2) 0.2321(3) 0.2371(2) 0.087 Uiso 1 calc R .
H74C H 1.1715(2) 0.2937(3) 0.2448(2) 0.087 Uiso 1 calc R .
C75 C 1.1222(2) 0.4439(3) 0.2303(3) 0.080(2) Uani 1 d . .
H75A H 1.1168(2) 0.4459(3) 0.1920(3) 0.120 Uiso 1 calc R .
H75B H 1.1617(2) 0.4486(3) 0.2481(3) 0.120 Uiso 1 calc R .
H75C H 1.1023(2) 0.4913(3) 0.2412(3) 0.120 Uiso 1 calc R .
C76 C 1.1083(2) 0.3561(4) 0.3052(2) 0.075(2) Uani 1 d . .
H76A H 1.0874(2) 0.4024(4) 0.3158(2) 0.113 Uiso 1 calc R .
H76B H 1.1478(2) 0.3630(4) 0.3229(2) 0.113 Uiso 1 calc R .
H76C H 1.0954(2) 0.3014(4) 0.3152(2) 0.113 Uiso 1 calc R .
O81 O 0.81393(10) -0.1906(2) 0.01046(10) 0.0278(7) Uani 1 d . .
C81 C 0.8614(2) -0.2192(3) 0.0072(2) 0.0266(10) Uani 1 d . .
C82 C 0.8681(2) -0.2949(2) -0.0205(2) 0.0263(10) Uani 1 d . .
C83 C 0.9213(2) -0.3172(3) -0.0186(2) 0.0303(11) Uani 1 d . .
H83 H 0.9267(2) -0.3677(3) -0.0365(2) 0.036 Uiso 1 calc R .
C84 C 0.9696(2) -0.2702(3) 0.0084(2) 0.0273(10) Uani 1 d . .
C85 C 0.9627(2) -0.1973(3) 0.0344(2) 0.0263(10) Uani 1 d . .
H85 H 0.9940(2) -0.1657(3) 0.0534(2) 0.032 Uiso 1 calc R .
C86 C 0.9084(2) -0.1694(2) 0.0330(2) 0.0242(10) Uani 1 d . .
N87 N 0.89494(13) -0.0953(2) 0.05167(13) 0.0249(8) Uani 1 d . .
C88 C 0.93795(15) -0.0371(2) 0.0755(2) 0.0235(10) Uani 1 d . .
C89 C 0.9576(2) 0.0205(2) 0.0448(2) 0.0241(10) Uani 1 d . .
H89 H 0.9446(2) 0.0190(2) 0.0074(2) 0.029 Uiso 1 calc R .
C90 C 0.9965(2) 0.0802(2) 0.0696(2) 0.0247(10) Uani 1 d . .
H90 H 1.0113(2) 0.1183(2) 0.0489(2) 0.030 Uiso 1 calc R .
C91 C 1.0142(2) 0.0852(2) 0.1239(2) 0.0260(10) Uani 1 d . .
H91 H 1.0395(2) 0.1283(2) 0.1404(2) 0.031 Uiso 1 calc R .
C92 C 0.9947(2) 0.0266(2) 0.1543(2) 0.0230(10) Uani 1 d . .
C93 C 0.95790(15) -0.0365(2) 0.1296(2) 0.0235(10) Uani 1 d . .
H93 H 0.94652(15) -0.0791(2) 0.1501(2) 0.028 Uiso 1 calc R .
N94 N 1.01082(12) 0.0325(2) 0.20995(13) 0.0256(8) Uani 1 d . .
C95 C 1.0385(2) -0.0348(3) 0.2394(2) 0.0260(10) Uani 1 d . .
C96 C 1.0558(2) -0.1104(3) 0.2201(2) 0.0303(11) Uani 1 d . .
H96 H 1.0506(2) -0.1181(3) 0.1833(2) 0.036 Uiso 1 calc R .
C97 C 1.0804(2) -0.1734(3) 0.2549(2) 0.0330(11) Uani 1 d . .
C98 C 1.0898(2) -0.1581(3) 0.3094(2) 0.0310(11) Uani 1 d . .
H98 H 1.1074(2) -0.2016(3) 0.3330(2) 0.037 Uiso 1 calc R .
C99 C 1.0752(2) -0.0842(3) 0.3307(2) 0.0276(10) Uani 1 d . .
O100 O 1.03166(10) 0.0532(2) 0.30813(10) 0.0291(7) Uani 1 d . .
C100 C 1.0489(2) -0.0210(2) 0.2942(2) 0.0274(10) Uani 1 d . .
C101 C 0.8172(2) -0.3452(3) -0.0520(2) 0.0335(11) Uani 1 d . .
C102 C 0.7810(2) -0.2870(3) -0.0943(2) 0.0410(12) Uani 1 d . .
H10A H 0.7697(2) -0.2371(3) -0.0773(2) 0.062 Uiso 1 calc R .
H10B H 0.7480(2) -0.3182(3) -0.1138(2) 0.062 Uiso 1 calc R .
H10C H 0.8021(2) -0.2684(3) -0.1187(2) 0.062 Uiso 1 calc R .
C103 C 0.8337(2) -0.4218(3) -0.0802(2) 0.0514(14) Uani 1 d . .
H10D H 0.8551(2) -0.4024(3) -0.1043(2) 0.077 Uiso 1 calc R .
H10E H 0.8003(2) -0.4513(3) -0.1004(2) 0.077 Uiso 1 calc R .
H10F H 0.8563(2) -0.4608(3) -0.0541(2) 0.077 Uiso 1 calc R .
C104 C 0.7838(2) -0.3768(3) -0.0146(2) 0.0422(12) Uani 1 d . .
H10G H 0.7729(2) -0.3282(3) 0.0038(2) 0.063 Uiso 1 calc R .
H10H H 0.8065(2) -0.4159(3) 0.0114(2) 0.063 Uiso 1 calc R .
H10I H 0.7505(2) -0.4065(3) -0.0349(2) 0.063 Uiso 1 calc R .
C105 C 1.0264(2) -0.3007(3) 0.0048(2) 0.0315(11) Uani 1 d . .
C106 C 1.0263(2) -0.3106(3) -0.0535(2) 0.0408(12) Uani 1 d . .
H10J H 0.9968(2) -0.3499(3) -0.0711(2) 0.061 Uiso 1 calc R .
H10K H 1.0621(2) -0.3332(3) -0.0556(2) 0.061 Uiso 1 calc R .
H10L H 1.0200(2) -0.2550(3) -0.0709(2) 0.061 Uiso 1 calc R .
C107 C 1.0394(2) -0.3878(3) 0.0322(2) 0.0379(12) Uani 1 d . .
H10M H 1.0101(2) -0.4283(3) 0.0160(2) 0.057 Uiso 1 calc R .
H10N H 1.0413(2) -0.3817(3) 0.0698(2) 0.057 Uiso 1 calc R .
H10O H 1.0749(2) -0.4087(3) 0.0284(2) 0.057 Uiso 1 calc R .
C108 C 1.0727(2) -0.2394(3) 0.0310(2) 0.0360(11) Uani 1 d . .
H10P H 1.1081(2) -0.2617(3) 0.0277(2) 0.054 Uiso 1 calc R .
H10Q H 1.0741(2) -0.2335(3) 0.0684(2) 0.054 Uiso 1 calc R .
H10R H 1.0657(2) -0.1837(3) 0.0138(2) 0.054 Uiso 1 calc R .
C109 C 1.0949(2) -0.2611(3) 0.2370(2) 0.0447(13) Uani 1 d . .
C110 C 1.1567(2) -0.2801(3) 0.2607(2) 0.0505(14) Uani 1 d . .
H11A H 1.1655(2) -0.2768(3) 0.2993(2) 0.076 Uiso 1 calc R .
H11B H 1.1790(2) -0.2383(3) 0.2477(2) 0.076 Uiso 1 calc R .
H11C H 1.1651(2) -0.3373(3) 0.2502(2) 0.076 Uiso 1 calc R .
C111 C 1.0601(2) -0.3280(3) 0.2566(2) 0.067(2) Uani 1 d . .
H11D H 1.0678(2) -0.3245(3) 0.2951(2) 0.101 Uiso 1 calc R .
H11E H 1.0697(2) -0.3850(3) 0.2466(2) 0.101 Uiso 1 calc R .
H11F H 1.0207(2) -0.3173(3) 0.2405(2) 0.101 Uiso 1 calc R .
C112 C 1.0829(2) -0.2667(3) 0.1770(2) 0.069(2) Uani 1 d . .
H11G H 1.0927(2) -0.3236(3) 0.1670(2) 0.103 Uiso 1 calc R .
H11H H 1.1049(2) -0.2239(3) 0.1644(2) 0.103 Uiso 1 calc R .
H11I H 1.0435(2) -0.2563(3) 0.1609(2) 0.103 Uiso 1 calc R .
C113 C 1.0870(2) -0.0708(3) 0.3905(2) 0.0320(11) Uani 1 d . .
C114 C 1.1157(2) -0.1478(3) 0.4218(2) 0.0397(12) Uani 1 d . .
H11J H 1.0920(2) -0.1981(3) 0.4121(2) 0.060 Uiso 1 calc R .
H11K H 1.1223(2) -0.1366(3) 0.4596(2) 0.060 Uiso 1 calc R .
H11L H 1.1511(2) -0.1578(3) 0.4136(2) 0.060 Uiso 1 calc R .
C115 C 1.0320(2) -0.0560(3) 0.4053(2) 0.0373(12) Uani 1 d . .
H11M H 1.0081(2) -0.1060(3) 0.3952(2) 0.056 Uiso 1 calc R .
H11N H 1.0133(2) -0.0058(3) 0.3865(2) 0.056 Uiso 1 calc R .
H11O H 1.0396(2) -0.0468(3) 0.4434(2) 0.056 Uiso 1 calc R .
C116 C 1.1245(2) 0.0070(3) 0.4060(2) 0.0391(12) Uani 1 d . .
H11P H 1.1066(2) 0.0568(3) 0.3863(2) 0.059 Uiso 1 calc R .
H11Q H 1.1598(2) -0.0036(3) 0.3979(2) 0.059 Uiso 1 calc R .
H11R H 1.1311(2) 0.0176(3) 0.4440(2) 0.059 Uiso 1 calc R .
C200 C 0.7907(8) 0.2042(12) 0.3343(8) 0.166(9) Uani 0.50 d P .
H20A H 0.8250(8) 0.2359(12) 0.3352(8) 0.199 Uiso 0.50 calc PR .
H20B H 0.7982(8) 0.1432(12) 0.3298(8) 0.199 Uiso 0.50 calc PR .
Cl1 Cl 0.7582(2) -0.2641(4) 0.2181(3) 0.185(3) Uani 0.50 d P .
Cl2 Cl 0.7753(2) 0.2176(3) 0.3983(3) 0.176(3) Uani 0.50 d P .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0263(3) 0.0213(4) 0.0318(4) -0.0030(3) 0.0084(3) 0.0002(3)
Mn2 0.0314(4) 0.0201(4) 0.0284(4) 0.0007(3) 0.0069(3) 0.0001(3)
O1 0.0263(15) 0.029(2) 0.029(2) -0.0029(14) 0.0076(13) -0.0024(13)
C1 0.031(2) 0.021(2) 0.032(3) -0.007(2) 0.012(2) -0.004(2)
C2 0.026(2) 0.032(3) 0.040(3) -0.005(2) 0.012(2) -0.007(2)
C3 0.024(2) 0.038(3) 0.053(3) -0.008(2) 0.018(2) -0.003(2)
C4 0.033(3) 0.036(3) 0.040(3) -0.010(2) 0.016(2) -0.011(2)
C5 0.033(3) 0.036(3) 0.035(3) -0.006(2) 0.014(2) -0.010(2)
C6 0.028(2) 0.023(2) 0.038(3) -0.005(2) 0.008(2) -0.007(2)
N7 0.026(2) 0.023(2) 0.032(2) -0.002(2) 0.008(2) -0.005(2)
C8 0.029(2) 0.025(3) 0.029(3) -0.001(2) 0.012(2) -0.004(2)
C9 0.035(2) 0.018(2) 0.035(3) -0.005(2) 0.014(2) -0.007(2)
C10 0.039(3) 0.021(3) 0.036(3) 0.004(2) 0.008(2) 0.001(2)
C11 0.034(2) 0.028(3) 0.028(3) 0.000(2) 0.010(2) -0.003(2)
C12 0.031(2) 0.019(2) 0.026(3) -0.003(2) 0.010(2) -0.006(2)
C13 0.028(2) 0.024(2) 0.034(3) 0.001(2) 0.018(2) -0.001(2)
N14 0.035(2) 0.023(2) 0.025(2) -0.001(2) 0.007(2) -0.002(2)
C15 0.029(2) 0.022(2) 0.026(3) 0.002(2) 0.005(2) 0.001(2)
C16 0.030(2) 0.027(3) 0.028(3) -0.003(2) 0.006(2) -0.003(2)
C17 0.028(2) 0.032(3) 0.033(3) 0.000(2) 0.008(2) -0.001(2)
C18 0.035(2) 0.035(3) 0.026(3) 0.000(2) 0.009(2) 0.001(2)
C19 0.028(2) 0.025(2) 0.028(3) 0.001(2) 0.008(2) 0.002(2)
O20 0.033(2) 0.019(2) 0.030(2) 0.0006(14) 0.0067(14) 0.0002(13)
C20 0.029(2) 0.021(2) 0.034(3) 0.002(2) 0.009(2) 0.004(2)
C21 0.020(2) 0.051(3) 0.045(3) 0.001(3) 0.008(2) 0.006(2)
C22 0.038(3) 0.063(4) 0.050(3) 0.012(3) 0.012(2) 0.007(3)
C23 0.033(3) 0.067(4) 0.048(3) -0.013(3) 0.005(2) -0.002(3)
C24 0.033(3) 0.071(4) 0.058(4) 0.003(3) 0.009(2) 0.009(3)
C25 0.045(3) 0.058(3) 0.044(3) -0.013(3) 0.025(2) -0.012(3)
C26 0.068(4) 0.094(5) 0.077(4) -0.049(4) 0.051(3) -0.034(4)
C27 0.045(3) 0.094(5) 0.040(3) -0.004(3) 0.018(3) -0.007(3)
C28 0.047(3) 0.065(4) 0.063(4) -0.016(3) 0.032(3) -0.005(3)
C29 0.039(3) 0.047(3) 0.034(3) -0.005(2) 0.011(2) -0.018(2)
C30 0.063(3) 0.051(3) 0.048(3) 0.005(3) 0.018(3) -0.012(3)
C31 0.075(4) 0.062(4) 0.051(4) -0.010(3) 0.030(3) -0.037(3)
C32 0.039(3) 0.069(4) 0.051(3) -0.003(3) 0.022(3) -0.013(3)
C33 0.042(3) 0.027(3) 0.029(3) -0.001(2) 0.008(2) -0.002(2)
C34 0.055(3) 0.030(3) 0.043(3) -0.009(2) 0.008(2) -0.006(2)
C35 0.072(4) 0.036(3) 0.036(3) -0.010(2) 0.016(3) -0.015(3)
C36 0.045(3) 0.039(3) 0.039(3) -0.001(2) 0.005(2) -0.005(2)
O41 0.0268(15) 0.018(2) 0.033(2) -0.0006(13) 0.0098(13) 0.0040(12)
C41 0.017(2) 0.023(3) 0.036(3) 0.000(2) 0.004(2) -0.001(2)
C42 0.019(2) 0.023(2) 0.034(3) -0.001(2) 0.002(2) -0.001(2)
C43 0.029(2) 0.027(3) 0.037(3) 0.006(2) 0.002(2) 0.000(2)
C44 0.033(3) 0.022(3) 0.041(3) -0.005(2) -0.003(2) 0.001(2)
C45 0.025(2) 0.026(3) 0.038(3) -0.013(2) 0.001(2) -0.001(2)
C46 0.014(2) 0.028(3) 0.033(3) -0.004(2) 0.004(2) -0.002(2)
N47 0.023(2) 0.028(2) 0.030(2) -0.003(2) 0.006(2) 0.001(2)
C48 0.032(3) 0.017(2) 0.029(3) -0.005(2) 0.008(2) 0.001(2)
C49 0.022(2) 0.027(3) 0.038(3) -0.007(2) 0.007(2) -0.002(2)
C50 0.027(2) 0.026(3) 0.044(3) -0.003(2) 0.019(2) 0.004(2)
C51 0.037(3) 0.019(2) 0.035(3) -0.006(2) 0.013(2) 0.000(2)
C52 0.029(2) 0.015(2) 0.028(3) 0.002(2) 0.007(2) 0.000(2)
C53 0.027(2) 0.016(2) 0.034(3) 0.001(2) 0.014(2) 0.000(2)
N54 0.026(2) 0.020(2) 0.027(2) -0.001(2) 0.008(2) -0.002(2)
C55 0.028(2) 0.020(2) 0.025(3) -0.001(2) 0.009(2) 0.001(2)
C56 0.024(2) 0.026(3) 0.025(3) -0.001(2) 0.005(2) -0.003(2)
C57 0.031(2) 0.022(2) 0.028(3) 0.000(2) 0.010(2) -0.001(2)
C58 0.033(3) 0.021(2) 0.045(3) -0.002(2) 0.011(2) -0.005(2)
C59 0.030(2) 0.024(3) 0.041(3) -0.003(2) 0.006(2) -0.001(2)
O60 0.031(2) 0.025(2) 0.031(2) 0.0018(14) 0.0064(13) 0.0026(14)
C60 0.029(2) 0.019(2) 0.027(3) -0.002(2) 0.008(2) 0.004(2)
C61 0.027(2) 0.030(3) 0.031(3) 0.001(2) 0.005(2) 0.001(2)
C62 0.039(3) 0.045(3) 0.041(3) -0.001(2) 0.013(2) 0.008(2)
C63 0.047(3) 0.043(3) 0.033(3) 0.000(2) 0.010(2) 0.007(2)
C64 0.042(3) 0.036(3) 0.039(3) -0.008(2) -0.001(2) -0.002(2)
C65 0.053(3) 0.022(3) 0.063(4) -0.009(3) -0.014(3) 0.006(2)
C66 0.082(4) 0.023(3) 0.057(4) 0.003(3) 0.022(3) 0.012(3)
C67 0.099(5) 0.047(4) 0.191(8) -0.033(5) -0.060(5) 0.042(4)
C68 0.148(6) 0.039(3) 0.063(4) 0.010(3) 0.027(4) 0.009(4)
C69 0.034(2) 0.020(2) 0.031(3) 0.000(2) 0.012(2) -0.001(2)
C70 0.049(3) 0.029(3) 0.044(3) 0.000(2) 0.008(2) 0.012(2)
C71 0.073(4) 0.032(3) 0.059(4) 0.015(3) 0.034(3) 0.015(3)
C72 0.044(3) 0.026(3) 0.066(4) 0.011(3) -0.004(3) 0.003(2)
C73 0.031(3) 0.030(3) 0.073(4) -0.007(3) 0.000(3) -0.004(2)
C74 0.035(3) 0.041(3) 0.099(5) 0.010(3) 0.016(3) 0.001(2)
C75 0.030(3) 0.038(3) 0.154(6) 0.007(4) -0.006(3) -0.011(3)
C76 0.053(4) 0.076(4) 0.075(5) -0.026(4) -0.022(3) 0.004(3)
O81 0.029(2) 0.021(2) 0.034(2) 0.0000(13) 0.0076(13) -0.0020(13)
C81 0.031(3) 0.024(2) 0.026(3) 0.003(2) 0.009(2) 0.003(2)
C82 0.034(3) 0.018(2) 0.027(3) 0.000(2) 0.009(2) 0.002(2)
C83 0.044(3) 0.018(2) 0.031(3) -0.004(2) 0.013(2) 0.000(2)
C84 0.032(2) 0.021(2) 0.031(3) 0.003(2) 0.011(2) 0.003(2)
C85 0.028(2) 0.024(2) 0.027(3) 0.003(2) 0.007(2) -0.002(2)
C86 0.027(2) 0.021(2) 0.026(3) -0.001(2) 0.008(2) -0.002(2)
N87 0.030(2) 0.018(2) 0.027(2) -0.001(2) 0.008(2) -0.001(2)
C88 0.018(2) 0.019(2) 0.032(3) -0.003(2) 0.006(2) 0.005(2)
C89 0.025(2) 0.021(2) 0.025(2) 0.000(2) 0.006(2) 0.003(2)
C90 0.024(2) 0.021(2) 0.031(3) 0.006(2) 0.013(2) 0.004(2)
C91 0.021(2) 0.020(2) 0.035(3) 0.000(2) 0.006(2) 0.003(2)
C92 0.025(2) 0.018(2) 0.025(3) -0.002(2) 0.006(2) 0.006(2)
C93 0.025(2) 0.015(2) 0.030(3) 0.001(2) 0.007(2) 0.000(2)
N94 0.024(2) 0.022(2) 0.030(2) 0.002(2) 0.005(2) 0.002(2)
C95 0.025(2) 0.022(2) 0.031(3) 0.002(2) 0.006(2) -0.002(2)
C96 0.029(2) 0.027(3) 0.031(3) -0.002(2) 0.001(2) -0.001(2)
C97 0.035(3) 0.020(2) 0.037(3) 0.000(2) -0.001(2) 0.004(2)
C98 0.031(2) 0.021(3) 0.037(3) 0.009(2) 0.001(2) 0.004(2)
C99 0.025(2) 0.023(3) 0.033(3) 0.006(2) 0.004(2) -0.001(2)
O100 0.032(2) 0.022(2) 0.030(2) 0.0007(14) 0.0044(13) 0.0009(13)
C100 0.028(2) 0.016(2) 0.038(3) 0.000(2) 0.010(2) -0.002(2)
C101 0.038(3) 0.023(2) 0.035(3) -0.005(2) 0.003(2) 0.004(2)
C102 0.047(3) 0.033(3) 0.036(3) -0.003(2) 0.000(2) -0.001(2)
C103 0.047(3) 0.035(3) 0.064(4) -0.019(3) 0.001(3) -0.001(2)
C104 0.040(3) 0.030(3) 0.052(3) 0.003(2) 0.004(2) -0.009(2)
C105 0.039(3) 0.021(2) 0.038(3) -0.001(2) 0.015(2) 0.004(2)
C106 0.051(3) 0.031(3) 0.045(3) 0.001(2) 0.022(2) 0.008(2)
C107 0.039(3) 0.028(3) 0.050(3) 0.003(2) 0.019(2) 0.009(2)
C108 0.036(3) 0.025(3) 0.050(3) 0.005(2) 0.018(2) 0.006(2)
C109 0.052(3) 0.030(3) 0.044(3) -0.002(2) -0.002(3) 0.010(2)
C110 0.055(3) 0.039(3) 0.054(3) 0.000(3) 0.009(3) 0.018(3)
C111 0.066(4) 0.024(3) 0.106(5) -0.010(3) 0.014(3) 0.006(3)
C112 0.092(4) 0.045(3) 0.052(4) -0.021(3) -0.009(3) 0.036(3)
C113 0.036(2) 0.027(2) 0.031(3) 0.004(2) 0.003(2) -0.001(2)
C114 0.040(3) 0.038(3) 0.038(3) 0.006(2) 0.005(2) 0.003(2)
C115 0.036(3) 0.039(3) 0.036(3) 0.008(2) 0.008(2) 0.001(2)
C116 0.044(3) 0.037(3) 0.033(3) -0.001(2) 0.004(2) -0.003(2)
C200 0.143(16) 0.173(19) 0.204(21) 0.113(16) 0.085(16) 0.113(15)
Cl1 0.099(3) 0.204(6) 0.255(7) 0.151(5) 0.052(4) 0.019(4)
Cl2 0.157(5) 0.077(3) 0.298(8) 0.017(4) 0.066(5) 0.044(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 O1 1.884(3) . ?
Mn1 O41 1.933(3) . ?
Mn1 N7 1.936(3) . ?
Mn1 N47 1.959(3) . ?
Mn1 O81 1.967(3) . ?
Mn1 N87 1.972(3) . ?
Mn2 O100 1.905(3) . ?
Mn2 O20 1.921(3) . ?
Mn2 N94 1.933(3) . ?
Mn2 N14 1.975(3) . ?
Mn2 N54 1.988(3) . ?
Mn2 O60 1.999(3) . ?
O1 C1 1.323(5) . ?
C1 C2 1.415(5) . ?
C1 C6 1.423(6) . ?
C2 C3 1.395(6) . ?
C2 C21 1.531(6) . ?
C3 C4 1.410(6) . ?
C4 C5 1.385(6) . ?
C4 C25 1.525(6) . ?
C5 C6 1.397(6) . ?
C6 N7 1.381(5) . ?
N7 C8 1.427(5) . ?
C8 C9 1.387(5) . ?
C8 C13 1.395(5) . ?
C9 C10 1.379(6) . ?
C10 C11 1.390(6) . ?
C11 C12 1.392(5) . ?
C12 C13 1.385(5) . ?
C12 N14 1.436(5) . ?
N14 C15 1.359(5) . ?
C15 C16 1.406(6) . ?
C15 C20 1.426(6) . ?
C16 C17 1.368(6) . ?
C17 C18 1.427(6) . ?
C17 C29 1.537(6) . ?
C18 C19 1.382(6) . ?
C19 C20 1.410(6) . ?
C19 C33 1.535(6) . ?
O20 C20 1.318(5) . ?
C21 C22 1.532(6) . ?
C21 C23 1.534(6) . ?
C21 C24 1.534(6) . ?
C25 C28 1.529(6) . ?
C25 C26 1.533(7) . ?
C25 C27 1.545(7) . ?
C29 C32 1.531(6) . ?
C29 C30 1.534(6) . ?
C29 C31 1.534(6) . ?
C33 C35 1.530(6) . ?
C33 C36 1.536(6) . ?
C33 C34 1.538(6) . ?
O41 C41 1.310(5) . ?
C41 C42 1.414(6) . ?
C41 C46 1.427(6) . ?
C42 C43 1.383(5) . ?
C42 C61 1.535(6) . ?
C43 C44 1.418(6) . ?
C44 C45 1.369(6) . ?
C44 C65 1.537(6) . ?
C45 C46 1.414(6) . ?
C46 N47 1.360(5) . ?
N47 C48 1.438(5) . ?
C48 C49 1.381(5) . ?
C48 C53 1.389(5) . ?
C49 C50 1.382(6) . ?
C50 C51 1.385(5) . ?
C51 C52 1.382(5) . ?
C52 C53 1.386(5) . ?
C52 N54 1.440(5) . ?
N54 C55 1.343(5) . ?
C55 C56 1.415(5) . ?
C55 C60 1.445(5) . ?
C56 C57 1.355(5) . ?
C57 C58 1.429(5) . ?
C57 C69 1.537(5) . ?
C58 C59 1.367(6) . ?
C59 C60 1.421(6) . ?
C59 C73 1.532(6) . ?
O60 C60 1.294(4) . ?
C61 C63 1.527(6) . ?
C61 C64 1.531(6) . ?
C61 C62 1.538(5) . ?
C65 C67 1.456(7) . ?
C65 C66 1.507(6) . ?
C65 C68 1.610(8) . ?
C69 C72 1.518(6) . ?
C69 C70 1.522(6) . ?
C69 C71 1.537(6) . ?
C73 C76 1.524(7) . ?
C73 C74 1.530(6) . ?
C73 C75 1.546(7) . ?
O81 C81 1.297(4) . ?
C81 C86 1.427(5) . ?
C81 C82 1.428(6) . ?
C82 C83 1.368(5) . ?
C82 C101 1.542(6) . ?
C83 C84 1.434(5) . ?
C84 C85 1.369(5) . ?
C84 C105 1.531(5) . ?
C85 C86 1.420(5) . ?
C86 N87 1.342(5) . ?
N87 C88 1.425(5) . ?
C88 C93 1.377(5) . ?
C88 C89 1.387(5) . ?
C89 C90 1.386(5) . ?
C90 C91 1.380(5) . ?
C91 C92 1.390(5) . ?
C92 C93 1.392(5) . ?
C92 N94 1.414(5) . ?
N94 C95 1.383(5) . ?
C95 C96 1.405(6) . ?
C95 C100 1.410(6) . ?
C96 C97 1.377(6) . ?
C97 C98 1.407(6) . ?
C97 C109 1.532(6) . ?
C98 C99 1.381(6) . ?
C99 C100 1.417(5) . ?
C99 C113 1.533(6) . ?
O100 C100 1.330(5) . ?
C101 C103 1.527(6) . ?
C101 C104 1.534(6) . ?
C101 C102 1.536(6) . ?
C105 C108 1.524(6) . ?
C105 C106 1.538(6) . ?
C105 C107 1.540(6) . ?
C109 C112 1.527(7) . ?
C109 C110 1.538(6) . ?
C109 C111 1.541(7) . ?
C113 C116 1.530(6) . ?
C113 C114 1.531(6) . ?
C113 C115 1.547(6) . ?
C200 Cl1 1.66(2) 2_655 ?
C200 Cl2 1.83(2) . ?
Cl1 C200 1.66(2) 2_645 ?

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
O1 Mn1 O41 87.32(11) . . ?
O1 Mn1 N7 82.68(13) . . ?
O41 Mn1 N7 169.33(12) . . ?
O1 Mn1 N47 90.04(12) . . ?
O41 Mn1 N47 81.65(13) . . ?
N7 Mn1 N47 94.59(14) . . ?
O1 Mn1 O81 89.69(11) . . ?
O41 Mn1 O81 85.84(11) . . ?
N7 Mn1 O81 97.78(12) . . ?
N47 Mn1 O81 167.49(13) . . ?
O1 Mn1 N87 169.30(13) . . ?
O41 Mn1 N87 90.32(12) . . ?
N7 Mn1 N87 100.20(13) . . ?
N47 Mn1 N87 99.95(13) . . ?
O81 Mn1 N87 79.73(12) . . ?
O100 Mn2 O20 84.45(11) . . ?
O100 Mn2 N94 81.86(13) . . ?
O20 Mn2 N94 166.03(13) . . ?
O100 Mn2 N14 90.69(12) . . ?
O20 Mn2 N14 81.85(13) . . ?
N94 Mn2 N14 95.53(13) . . ?
O100 Mn2 N54 171.92(12) . . ?
O20 Mn2 N54 92.10(12) . . ?
N94 Mn2 N54 101.83(13) . . ?
N14 Mn2 N54 96.06(13) . . ?
O100 Mn2 O60 94.06(11) . . ?
O20 Mn2 O60 88.58(11) . . ?
N94 Mn2 O60 95.12(12) . . ?
N14 Mn2 O60 168.85(12) . . ?
N54 Mn2 O60 78.52(12) . . ?
C1 O1 Mn1 113.4(2) . . ?
O1 C1 C2 123.4(4) . . ?
O1 C1 C6 116.2(4) . . ?
C2 C1 C6 120.3(4) . . ?
C3 C2 C1 116.2(4) . . ?
C3 C2 C21 123.8(4) . . ?
C1 C2 C21 119.9(4) . . ?
C2 C3 C4 124.5(4) . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 C25 119.9(4) . . ?
C3 C4 C25 122.0(4) . . ?
C4 C5 C6 120.2(4) . . ?
N7 C6 C5 127.4(4) . . ?
N7 C6 C1 111.9(4) . . ?
C5 C6 C1 120.7(4) . . ?
C6 N7 C8 119.4(3) . . ?
C6 N7 Mn1 111.7(3) . . ?
C8 N7 Mn1 126.4(2) . . ?
C9 C8 C13 119.1(4) . . ?
C9 C8 N7 120.0(4) . . ?
C13 C8 N7 120.7(4) . . ?
C10 C9 C8 119.8(4) . . ?
C9 C10 C11 121.2(4) . . ?
C10 C11 C12 119.2(4) . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 N14 118.7(4) . . ?
C11 C12 N14 121.8(4) . . ?
C12 C13 C8 120.9(4) . . ?
C15 N14 C12 119.2(3) . . ?
C15 N14 Mn2 110.3(3) . . ?
C12 N14 Mn2 128.2(3) . . ?
N14 C15 C16 125.6(4) . . ?
N14 C15 C20 114.0(4) . . ?
C16 C15 C20 120.4(4) . . ?
C17 C16 C15 120.0(4) . . ?
C16 C17 C18 118.1(4) . . ?
C16 C17 C29 122.9(4) . . ?
C18 C17 C29 118.9(4) . . ?
C19 C18 C17 124.6(4) . . ?
C18 C19 C20 116.0(4) . . ?
C18 C19 C33 123.0(4) . . ?
C20 C19 C33 120.9(4) . . ?
C20 O20 Mn2 111.9(2) . . ?
O20 C20 C19 123.8(4) . . ?
O20 C20 C15 115.7(4) . . ?
C19 C20 C15 120.5(4) . . ?
C2 C21 C22 109.9(4) . . ?
C2 C21 C23 109.9(4) . . ?
C22 C21 C23 110.2(4) . . ?
C2 C21 C24 111.3(4) . . ?
C22 C21 C24 108.3(4) . . ?
C23 C21 C24 107.2(4) . . ?
C4 C25 C28 113.3(4) . . ?
C4 C25 C26 108.8(4) . . ?
C28 C25 C26 108.5(4) . . ?
C4 C25 C27 110.0(4) . . ?
C28 C25 C27 107.7(4) . . ?
C26 C25 C27 108.5(4) . . ?
C32 C29 C30 109.9(4) . . ?
C32 C29 C31 108.0(4) . . ?
C30 C29 C31 108.5(4) . . ?
C32 C29 C17 110.6(4) . . ?
C30 C29 C17 108.4(4) . . ?
C31 C29 C17 111.4(4) . . ?
C35 C33 C19 112.7(4) . . ?
C35 C33 C36 108.3(4) . . ?
C19 C33 C36 109.3(3) . . ?
C35 C33 C34 108.0(4) . . ?
C19 C33 C34 109.8(3) . . ?
C36 C33 C34 108.8(4) . . ?
C41 O41 Mn1 113.8(2) . . ?
O41 C41 C42 123.9(4) . . ?
O41 C41 C46 115.9(4) . . ?
C42 C41 C46 120.2(4) . . ?
C43 C42 C41 116.4(4) . . ?
C43 C42 C61 123.1(4) . . ?
C41 C42 C61 120.5(4) . . ?
C42 C43 C44 124.5(4) . . ?
C45 C44 C43 118.6(4) . . ?
C45 C44 C65 122.6(4) . . ?
C43 C44 C65 118.7(4) . . ?
C44 C45 C46 119.6(4) . . ?
N47 C46 C45 125.9(4) . . ?
N47 C46 C41 113.6(4) . . ?
C45 C46 C41 120.5(4) . . ?
C46 N47 C48 118.7(3) . . ?
C46 N47 Mn1 112.0(3) . . ?
C48 N47 Mn1 128.4(3) . . ?
C49 C48 C53 119.8(4) . . ?
C49 C48 N47 122.1(4) . . ?
C53 C48 N47 118.1(3) . . ?
C48 C49 C50 119.7(4) . . ?
C49 C50 C51 121.1(4) . . ?
C52 C51 C50 118.7(4) . . ?
C51 C52 C53 120.7(4) . . ?
C51 C52 N54 121.3(4) . . ?
C53 C52 N54 118.0(3) . . ?
C52 C53 C48 119.7(4) . . ?
C55 N54 C52 116.6(3) . . ?
C55 N54 Mn2 115.3(2) . . ?
C52 N54 Mn2 127.7(2) . . ?
N54 C55 C56 126.7(3) . . ?
N54 C55 C60 112.9(3) . . ?
C56 C55 C60 120.3(4) . . ?
C57 C56 C55 120.8(4) . . ?
C56 C57 C58 117.3(4) . . ?
C56 C57 C69 123.3(4) . . ?
C58 C57 C69 119.3(3) . . ?
C59 C58 C57 125.6(4) . . ?
C58 C59 C60 116.7(4) . . ?
C58 C59 C73 123.2(4) . . ?
C60 C59 C73 120.1(4) . . ?
C60 O60 Mn2 115.8(2) . . ?
O60 C60 C59 125.8(4) . . ?
O60 C60 C55 115.3(3) . . ?
C59 C60 C55 118.9(4) . . ?
C63 C61 C64 109.4(3) . . ?
C63 C61 C42 112.0(3) . . ?
C64 C61 C42 108.9(3) . . ?
C63 C61 C62 107.0(3) . . ?
C64 C61 C62 110.0(3) . . ?
C42 C61 C62 109.5(3) . . ?
C67 C65 C66 115.7(5) . . ?
C67 C65 C44 109.7(4) . . ?
C66 C65 C44 112.6(4) . . ?
C67 C65 C68 104.6(5) . . ?
C66 C65 C68 104.4(4) . . ?
C44 C65 C68 109.3(4) . . ?
C72 C69 C70 108.0(4) . . ?
C72 C69 C57 111.9(3) . . ?
C70 C69 C57 109.4(3) . . ?
C72 C69 C71 108.8(4) . . ?
C70 C69 C71 108.3(4) . . ?
C57 C69 C71 110.3(3) . . ?
C76 C73 C74 110.9(4) . . ?
C76 C73 C59 108.2(4) . . ?
C74 C73 C59 110.4(4) . . ?
C76 C73 C75 109.2(4) . . ?
C74 C73 C75 107.3(4) . . ?
C59 C73 C75 110.9(4) . . ?
C81 O81 Mn1 114.4(2) . . ?
O81 C81 C86 115.8(4) . . ?
O81 C81 C82 123.8(4) . . ?
C86 C81 C82 120.4(4) . . ?
C83 C82 C81 116.1(4) . . ?
C83 C82 C101 123.3(4) . . ?
C81 C82 C101 120.6(4) . . ?
C82 C83 C84 125.0(4) . . ?
C85 C84 C83 118.4(4) . . ?
C85 C84 C105 122.5(4) . . ?
C83 C84 C105 119.0(4) . . ?
C84 C85 C86 119.5(4) . . ?
N87 C86 C85 126.2(4) . . ?
N87 C86 C81 113.2(3) . . ?
C85 C86 C81 120.5(4) . . ?
C86 N87 C88 118.9(3) . . ?
C86 N87 Mn1 114.5(3) . . ?
C88 N87 Mn1 125.9(2) . . ?
C93 C88 C89 120.7(4) . . ?
C93 C88 N87 118.8(4) . . ?
C89 C88 N87 120.4(4) . . ?
C90 C89 C88 118.8(4) . . ?
C91 C90 C89 121.3(4) . . ?
C90 C91 C92 119.3(4) . . ?
C91 C92 C93 119.8(4) . . ?
C91 C92 N94 120.2(4) . . ?
C93 C92 N94 120.0(4) . . ?
C88 C93 C92 119.9(4) . . ?
C95 N94 C92 119.4(3) . . ?
C95 N94 Mn2 112.3(3) . . ?
C92 N94 Mn2 125.8(2) . . ?
N94 C95 C96 127.0(4) . . ?
N94 C95 C100 112.5(4) . . ?
C96 C95 C100 120.5(4) . . ?
C97 C96 C95 119.7(4) . . ?
C96 C97 C98 118.5(4) . . ?
C96 C97 C109 122.9(4) . . ?
C98 C97 C109 118.5(4) . . ?
C99 C98 C97 124.5(4) . . ?
C98 C99 C100 116.1(4) . . ?
C98 C99 C113 122.2(4) . . ?
C100 C99 C113 121.7(4) . . ?
C100 O100 Mn2 113.6(2) . . ?
O100 C100 C95 115.5(4) . . ?
O100 C100 C99 123.7(4) . . ?
C95 C100 C99 120.7(4) . . ?
C103 C101 C104 108.8(4) . . ?
C103 C101 C102 107.6(4) . . ?
C104 C101 C102 109.8(4) . . ?
C103 C101 C82 111.8(3) . . ?
C104 C101 C82 109.7(3) . . ?
C102 C101 C82 109.1(3) . . ?
C108 C105 C84 112.5(3) . . ?
C108 C105 C106 108.3(3) . . ?
C84 C105 C106 109.8(3) . . ?
C108 C105 C107 108.0(3) . . ?
C84 C105 C107 109.5(3) . . ?
C106 C105 C107 108.7(3) . . ?
C112 C109 C97 111.9(4) . . ?
C112 C109 C110 107.9(4) . . ?
C97 C109 C110 110.3(4) . . ?
C112 C109 C111 109.4(4) . . ?
C97 C109 C111 108.0(4) . . ?
C110 C109 C111 109.3(4) . . ?
C116 C113 C114 108.6(3) . . ?
C116 C113 C99 108.7(3) . . ?
C114 C113 C99 112.1(3) . . ?
C116 C113 C115 109.8(4) . . ?
C114 C113 C115 107.9(3) . . ?
C99 C113 C115 109.7(3) . . ?
Cl1 C200 Cl2 115.9(9) 2_655 . ?

_refine_diff_density_max         0.822
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.058

#===END

data_1
_database_code_CSD               207577

_audit_creation_method           SHELXL
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     '[C68 H88 Cu2 N4 O4], 1.5 THF'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C74 H100 Cu2 N4 O5.50'
_chemical_formula_weight         1260.66
_chemical_melting_point          ?
_chemical_compound_source        ?

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'
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   P2(1)/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                   15.2345(12)
_cell_length_b                   18.903(2)
_cell_length_c                   24.840(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.51(2)
_cell_angle_gamma                90.00
_cell_volume                     7153.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28412
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'opaque bock'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2696
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_type   'Not measured'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_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       'Nonius KappaCCD'
_diffrn_measurement_method       '\w, 268 frames a 1 deg./69 sec.'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46103
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         30.00
_reflns_number_total             19375
_reflns_number_observed          13720
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
Refinement on F^2^ for ALL reflections except for 57 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
are based on F, with F set to zero for negative F^2^. The observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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 w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+4.1783P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19318
_refine_ls_number_parameters     808
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_obs          0.0472
_refine_ls_wR_factor_all         0.1307
_refine_ls_wR_factor_obs         0.1196
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.136
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.136
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.25861(2) 0.616393(13) 0.364083(10) 0.01982(7) Uani 1 d . .
Cu2 Cu 0.32136(2) 0.748472(13) 0.611604(10) 0.02064(7) Uani 1 d . .
O1 O 0.31021(9) 0.52317(7) 0.36844(6) 0.0222(3) Uani 1 d . .
N1 N 0.37037(11) 0.64560(9) 0.39532(7) 0.0189(3) Uani 1 d . .
O2 O 0.38573(9) 0.80360(8) 0.66232(6) 0.0243(3) Uani 1 d . .
N2 N 0.41016(11) 0.78002(9) 0.56096(7) 0.0212(4) Uani 1 d . .
O3 O 0.19416(10) 0.60782(8) 0.29793(6) 0.0243(3) Uani 1 d . .
N3 N 0.16198(11) 0.67756(9) 0.38558(7) 0.0207(4) Uani 1 d . .
O4 O 0.28579(9) 0.67717(8) 0.66246(6) 0.0230(3) Uani 1 d . .
N4 N 0.21141(11) 0.72462(9) 0.57653(7) 0.0202(3) Uani 1 d . .
C1 C 0.39287(13) 0.52494(10) 0.38049(8) 0.0196(4) Uani 1 d . .
C2 C 0.45063(14) 0.46606(11) 0.37441(8) 0.0208(4) Uani 1 d . .
C3 C 0.53487(13) 0.47456(11) 0.39371(9) 0.0218(4) Uani 1 d . .
H3 H 0.57357(13) 0.43532(11) 0.39117(9) 0.026 Uiso 1 calc R .
C4 C 0.56866(13) 0.53848(11) 0.41743(8) 0.0206(4) Uani 1 d . .
C5 C 0.51387(13) 0.59515(11) 0.42234(9) 0.0214(4) Uani 1 d . .
H5 H 0.53409(13) 0.63726(11) 0.43926(9) 0.026 Uiso 1 calc R .
C6 C 0.42614(13) 0.59104(11) 0.40200(8) 0.0192(4) Uani 1 d . .
C7 C 0.38528(13) 0.71048(10) 0.42226(9) 0.0188(4) Uani 1 d . .
C8 C 0.37957(14) 0.77335(11) 0.39260(9) 0.0217(4) Uani 1 d . .
H8 H 0.36931(14) 0.77183(11) 0.35484(9) 0.026 Uiso 1 calc R .
C9 C 0.38895(15) 0.83785(11) 0.41864(9) 0.0245(4) Uani 1 d . .
H9 H 0.38664(15) 0.88044(11) 0.39836(9) 0.029 Uiso 1 calc R .
C10 C 0.40173(14) 0.84089(11) 0.47419(9) 0.0232(4) Uani 1 d . .
H10 H 0.40774(14) 0.88536(11) 0.49166(9) 0.028 Uiso 1 calc R .
C11 C 0.40567(13) 0.77853(11) 0.50409(8) 0.0201(4) Uani 1 d . .
C12 C 0.39768(13) 0.71317(11) 0.47797(8) 0.0197(4) Uani 1 d . .
H12 H 0.40070(13) 0.67058(11) 0.49820(8) 0.024 Uiso 1 calc R .
C13 C 0.47455(13) 0.81619(11) 0.58649(8) 0.0202(4) Uani 1 d . .
C14 C 0.45963(13) 0.82547(11) 0.64354(9) 0.0210(4) Uani 1 d . .
C15 C 0.52535(14) 0.85804(11) 0.67664(8) 0.0219(4) Uani 1 d . .
C16 C 0.60212(14) 0.87760(11) 0.65163(9) 0.0251(5) Uani 1 d . .
H16 H 0.64604(14) 0.90029(11) 0.67283(9) 0.030 Uiso 1 calc R .
C17 C 0.61995(14) 0.86597(11) 0.59591(9) 0.0233(4) Uani 1 d . .
C18 C 0.55539(14) 0.83771(11) 0.56362(9) 0.0222(4) Uani 1 d . .
H18 H 0.56473(14) 0.83255(11) 0.52606(9) 0.027 Uiso 1 calc R .
C19 C 0.41696(14) 0.39650(11) 0.34987(9) 0.0240(4) Uani 1 d . .
C20 C 0.4917(2) 0.34376(12) 0.34248(11) 0.0332(5) Uani 1 d . .
H20A H 0.4684(2) 0.2997(4) 0.3272(7) 0.050 Uiso 1 calc R .
H20B H 0.5194(8) 0.3339(7) 0.37745(15) 0.050 Uiso 1 calc R .
H20C H 0.5353(6) 0.3638(4) 0.3180(6) 0.050 Uiso 1 calc R .
C21 C 0.3748(2) 0.40880(13) 0.29426(10) 0.0342(6) Uani 1 d . .
H21A H 0.3260(7) 0.4422(7) 0.29758(15) 0.051 Uiso 1 calc R .
H21B H 0.3529(10) 0.3638(2) 0.2799(3) 0.051 Uiso 1 calc R .
H21C H 0.4187(3) 0.4283(9) 0.2698(2) 0.051 Uiso 1 calc R .
C22 C 0.3503(2) 0.36298(13) 0.38819(12) 0.0373(6) Uani 1 d . .
H22A H 0.3026(7) 0.3965(4) 0.3949(6) 0.056 Uiso 1 calc R .
H22B H 0.3795(3) 0.3511(9) 0.4223(3) 0.056 Uiso 1 calc R .
H22C H 0.3262(10) 0.3199(6) 0.3719(4) 0.056 Uiso 1 calc R .
C23 C 0.66569(14) 0.54052(11) 0.43478(9) 0.0245(4) Uani 1 d . .
C24 C 0.6802(2) 0.4867(2) 0.48013(11) 0.0423(7) Uani 1 d . .
H24A H 0.6417(10) 0.4981(6) 0.5103(3) 0.063 Uiso 1 calc R .
H24B H 0.7416(4) 0.4886(8) 0.4922(6) 0.063 Uiso 1 calc R .
H24C H 0.6667(13) 0.4391(2) 0.4668(3) 0.063 Uiso 1 calc R .
C25 C 0.6934(2) 0.61380(13) 0.45459(11) 0.0342(6) Uani 1 d . .
H25A H 0.6575(9) 0.6273(4) 0.4855(5) 0.051 Uiso 1 calc R .
H25B H 0.6851(12) 0.6483(2) 0.4256(3) 0.051 Uiso 1 calc R .
H25C H 0.7554(4) 0.6128(3) 0.4654(7) 0.051 Uiso 1 calc R .
C26 C 0.72363(15) 0.52100(13) 0.38705(10) 0.0319(5) Uani 1 d . .
H26A H 0.7136(8) 0.5547(6) 0.3577(3) 0.048 Uiso 1 calc R .
H26B H 0.7089(8) 0.4732(4) 0.3747(5) 0.048 Uiso 1 calc R .
H26C H 0.7855(2) 0.5226(9) 0.3982(2) 0.048 Uiso 1 calc R .
C27 C 0.50771(15) 0.87001(12) 0.73655(9) 0.0257(5) Uani 1 d . .
C28 C 0.5005(2) 0.79850(13) 0.76603(10) 0.0356(6) Uani 1 d . .
H28A H 0.4894(12) 0.80685(13) 0.8043(2) 0.053 Uiso 1 calc R .
H28B H 0.5554(5) 0.7721(4) 0.7621(6) 0.053 Uiso 1 calc R .
H28C H 0.4519(8) 0.7711(4) 0.7504(5) 0.053 Uiso 1 calc R .
C29 C 0.5818(2) 0.91227(14) 0.76389(10) 0.0361(6) Uani 1 d . .
H29A H 0.5688(6) 0.9181(9) 0.8022(2) 0.054 Uiso 1 calc R .
H29B H 0.5864(8) 0.9589(4) 0.7469(5) 0.054 Uiso 1 calc R .
H29C H 0.6374(3) 0.8868(5) 0.7600(7) 0.054 Uiso 1 calc R .
C30 C 0.4229(2) 0.91237(14) 0.74350(11) 0.0354(6) Uani 1 d . .
H30A H 0.4149(6) 0.9235(9) 0.78168(14) 0.053 Uiso 1 calc R .
H30B H 0.3729(2) 0.8843(4) 0.7305(7) 0.053 Uiso 1 calc R .
H30C H 0.4265(5) 0.9564(5) 0.7228(6) 0.053 Uiso 1 calc R .
C31 C 0.71162(15) 0.88489(13) 0.57502(10) 0.0295(5) Uani 1 d . .
C32 C 0.7809(2) 0.8458(2) 0.60893(12) 0.0437(7) Uani 1 d . .
H32A H 0.7765(9) 0.8606(8) 0.6466(2) 0.066 Uiso 1 calc R .
H32B H 0.8396(2) 0.8571(9) 0.5955(5) 0.066 Uiso 1 calc R .
H32C H 0.7710(8) 0.7947(2) 0.6063(7) 0.066 Uiso 1 calc R .
C33 C 0.7248(2) 0.96540(14) 0.57957(12) 0.0411(6) Uani 1 d . .
H33A H 0.7164(13) 0.9802(2) 0.6170(2) 0.062 Uiso 1 calc R .
H33B H 0.6820(9) 0.98963(14) 0.5564(6) 0.062 Uiso 1 calc R .
H33C H 0.7843(5) 0.9777(2) 0.5682(8) 0.062 Uiso 1 calc R .
C34 C 0.7232(2) 0.8632(2) 0.51638(11) 0.0386(6) Uani 1 d . .
H34A H 0.7833(4) 0.8738(9) 0.5051(2) 0.058 Uiso 1 calc R .
H34B H 0.6816(9) 0.8895(7) 0.49368(14) 0.058 Uiso 1 calc R .
H34C H 0.7122(12) 0.8123(2) 0.5126(2) 0.058 Uiso 1 calc R .
C41 C 0.12002(13) 0.64122(11) 0.29889(9) 0.0212(4) Uani 1 d . .
C42 C 0.05970(14) 0.64148(12) 0.25399(9) 0.0239(4) Uani 1 d . .
C43 C -0.01727(14) 0.67868(12) 0.26059(10) 0.0278(5) Uani 1 d . .
H43 H -0.05764(14) 0.67963(12) 0.23123(10) 0.033 Uiso 1 calc R .
C44 C -0.04072(14) 0.71588(12) 0.30833(10) 0.0272(5) Uani 1 d . .
C45 C 0.01810(14) 0.71787(11) 0.35029(9) 0.0247(4) Uani 1 d . .
H45 H 0.00445(14) 0.74344(11) 0.38206(9) 0.030 Uiso 1 calc R .
C46 C 0.09965(13) 0.68166(11) 0.34634(9) 0.0208(4) Uani 1 d . .
C47 C 0.16148(13) 0.72555(11) 0.42919(8) 0.0199(4) Uani 1 d . .
C48 C 0.14865(14) 0.79801(11) 0.42143(9) 0.0234(4) Uani 1 d . .
H48 H 0.13463(14) 0.81565(11) 0.38658(9) 0.028 Uiso 1 calc R .
C49 C 0.1564(2) 0.84418(11) 0.46454(9) 0.0273(5) Uani 1 d . .
H49 H 0.1481(2) 0.89345(11) 0.45895(9) 0.033 Uiso 1 calc R .
C50 C 0.17603(15) 0.81933(11) 0.51566(9) 0.0252(5) Uani 1 d . .
H50 H 0.18163(15) 0.85138(11) 0.54494(9) 0.030 Uiso 1 calc R .
C51 C 0.18759(13) 0.74672(11) 0.52392(8) 0.0195(4) Uani 1 d . .
C52 C 0.18175(13) 0.70012(11) 0.48064(9) 0.0204(4) Uani 1 d . .
H52 H 0.19155(13) 0.65099(11) 0.48609(9) 0.024 Uiso 1 calc R .
C53 C 0.16850(13) 0.67184(10) 0.60169(8) 0.0193(4) Uani 1 d . .
C54 C 0.20723(13) 0.65504(10) 0.65374(8) 0.0195(4) Uani 1 d . .
C55 C 0.15773(13) 0.61571(11) 0.69228(9) 0.0209(4) Uani 1 d . .
C56 C 0.08081(14) 0.58572(11) 0.67357(9) 0.0239(4) Uani 1 d . .
H56 H 0.04864(14) 0.55677(11) 0.69764(9) 0.029 Uiso 1 calc R .
C57 C 0.04608(14) 0.59526(12) 0.62018(9) 0.0240(4) Uani 1 d . .
C58 C 0.08921(13) 0.63842(11) 0.58503(8) 0.0216(4) Uani 1 d . .
H58 H 0.06639(13) 0.64601(11) 0.54978(8) 0.026 Uiso 1 calc R .
C59 C 0.0849(2) 0.60505(13) 0.20134(9) 0.0285(5) Uani 1 d . .
C60 C 0.1041(2) 0.52618(13) 0.21056(10) 0.0330(5) Uani 1 d . .
H60A H 0.1177(12) 0.5036(2) 0.17611(14) 0.050 Uiso 1 calc R .
H60B H 0.0525(5) 0.5034(2) 0.2262(7) 0.050 Uiso 1 calc R .
H60C H 0.1543(8) 0.52115(13) 0.2352(6) 0.050 Uiso 1 calc R .
C61 C 0.0110(2) 0.6110(2) 0.15929(11) 0.0419(6) Uani 1 d . .
H61A H 0.0282(6) 0.5862(9) 0.1264(3) 0.063 Uiso 1 calc R .
H61B H 0.0002(9) 0.6610(2) 0.1511(6) 0.063 Uiso 1 calc R .
H61C H -0.0426(4) 0.5896(10) 0.1735(3) 0.063 Uiso 1 calc R .
C62 C 0.1665(2) 0.64190(14) 0.17901(10) 0.0357(6) Uani 1 d . .
H62A H 0.1831(8) 0.6196(7) 0.1450(4) 0.054 Uiso 1 calc R .
H62B H 0.2150(4) 0.6376(9) 0.2050(3) 0.054 Uiso 1 calc R .
H62C H 0.1536(4) 0.6920(3) 0.1728(7) 0.054 Uiso 1 calc R .
C63 C -0.1303(2) 0.75285(14) 0.31041(12) 0.0362(6) Uani 1 d . .
C64 C -0.2032(2) 0.6992(2) 0.29896(15) 0.0516(8) Uani 1 d . .
H64A H -0.2604(2) 0.7226(3) 0.3016(9) 0.077 Uiso 1 calc R .
H64B H -0.1996(10) 0.6607(7) 0.3253(6) 0.077 Uiso 1 calc R .
H64C H -0.1962(9) 0.6800(9) 0.2626(4) 0.077 Uiso 1 calc R .
C65 C -0.1475(2) 0.7860(2) 0.3655(2) 0.0675(11) Uani 1 d . .
H65A H -0.2054(8) 0.8086(13) 0.3653(4) 0.101 Uiso 1 calc R .
H65B H -0.1023(11) 0.8215(10) 0.3734(5) 0.101 Uiso 1 calc R .
H65C H -0.1458(18) 0.7490(3) 0.3932(2) 0.101 Uiso 1 calc R .
C66 C -0.1342(2) 0.8108(2) 0.2674(2) 0.0649(10) Uani 1 d . .
H66A H -0.1915(7) 0.8342(10) 0.2685(7) 0.097 Uiso 1 calc R .
H66B H -0.1258(17) 0.7896(3) 0.2318(2) 0.097 Uiso 1 calc R .
H66C H -0.0877(11) 0.8455(8) 0.2743(6) 0.097 Uiso 1 calc R .
C67 C 0.19179(14) 0.60795(11) 0.75003(9) 0.0229(4) Uani 1 d . .
C68 C 0.1260(2) 0.57013(13) 0.78604(10) 0.0306(5) Uani 1 d . .
H68A H 0.1487(5) 0.5688(8) 0.8231(2) 0.046 Uiso 1 calc R .
H68B H 0.1170(9) 0.5217(3) 0.7730(4) 0.046 Uiso 1 calc R .
H68C H 0.0700(4) 0.5956(5) 0.7852(6) 0.046 Uiso 1 calc R .
C69 C 0.2086(2) 0.68190(12) 0.77352(10) 0.0318(5) Uani 1 d . .
H69A H 0.2316(11) 0.67744(13) 0.8103(3) 0.048 Uiso 1 calc R .
H69B H 0.1535(3) 0.7086(4) 0.7740(7) 0.048 Uiso 1 calc R .
H69C H 0.2515(9) 0.7068(4) 0.7513(4) 0.048 Uiso 1 calc R .
C70 C 0.2777(2) 0.56484(14) 0.75083(10) 0.0323(5) Uani 1 d . .
H70A H 0.2988(6) 0.5599(8) 0.78803(12) 0.048 Uiso 1 calc R .
H70B H 0.3221(4) 0.5893(5) 0.7295(6) 0.048 Uiso 1 calc R .
H70C H 0.2668(3) 0.5178(4) 0.7355(7) 0.048 Uiso 1 calc R .
C71 C -0.0389(2) 0.55615(14) 0.60518(10) 0.0330(5) Uani 1 d . .
C72 C -0.0711(2) 0.5758(2) 0.54846(11) 0.0444(7) Uani 1 d . .
H72A H -0.1256(7) 0.5502(8) 0.5403(3) 0.067 Uiso 1 calc R .
H72B H -0.0263(6) 0.5629(10) 0.52214(14) 0.067 Uiso 1 calc R .
H72C H -0.0820(13) 0.6269(2) 0.5467(3) 0.067 Uiso 1 calc R .
C73 C -0.0194(2) 0.47645(14) 0.60647(12) 0.0474(7) Uani 1 d . .
H73A H -0.0719(5) 0.4502(2) 0.5951(9) 0.071 Uiso 1 calc R .
H73B H -0.0029(14) 0.4624(3) 0.6432(2) 0.071 Uiso 1 calc R .
H73C H 0.0290(10) 0.4659(2) 0.5820(7) 0.071 Uiso 1 calc R .
C74 C -0.1115(2) 0.5739(2) 0.64531(12) 0.0469(7) Uani 1 d . .
H74A H -0.1647(5) 0.5474(9) 0.6359(5) 0.070 Uiso 1 calc R .
H74B H -0.1241(10) 0.6248(3) 0.6439(6) 0.070 Uiso 1 calc R .
H74C H -0.0922(6) 0.5611(11) 0.6818(2) 0.070 Uiso 1 calc R .
O80 O 0.37941(14) 0.98788(10) 0.54889(9) 0.0483(5) Uani 1 d . .
C81 C 0.3139(2) 0.97497(15) 0.58769(14) 0.0497(8) Uani 1 d . .
H81A H 0.3251(2) 0.92957(15) 0.60642(14) 0.060 Uiso 1 calc R .
H81B H 0.2552(2) 0.97293(15) 0.57038(14) 0.060 Uiso 1 calc R .
C82 C 0.3190(2) 1.0357(2) 0.62675(14) 0.0549(8) Uani 1 d . .
H82A H 0.3088(2) 1.0193(2) 0.66402(14) 0.066 Uiso 1 calc R .
H82B H 0.2751(2) 1.0725(2) 0.61756(14) 0.066 Uiso 1 calc R .
C83 C 0.4111(3) 1.0641(2) 0.62087(14) 0.0625(9) Uani 1 d . .
H83A H 0.4104(3) 1.1145(2) 0.61020(14) 0.075 Uiso 1 calc R .
H83B H 0.4449(3) 1.0591(2) 0.65491(14) 0.075 Uiso 1 calc R .
C84 C 0.4494(2) 1.0191(2) 0.57744(15) 0.0529(8) Uani 1 d . .
H84A H 0.4852(2) 1.0484(2) 0.55297(15) 0.063 Uiso 1 calc R .
H84B H 0.4875(2) 0.9820(2) 0.59338(15) 0.063 Uiso 1 calc R .
O90 O 0.0689(3) 0.9689(3) 0.5426(2) 0.0696(14) Uani 0.50 d P 1
C91 C -0.0192(3) 0.9430(2) 0.5164(2) 0.0799(12) Uani 1 d . 1
H91A H -0.0133(3) 0.8950(2) 0.5010(2) 0.096 Uiso 1 calc R 1
H91B H -0.0677(3) 0.9434(2) 0.5426(2) 0.096 Uiso 1 calc R 1
C92 C -0.0325(6) 0.9951(5) 0.4751(4) 0.074(2) Uani 0.50 d P 1
H92A H -0.0175(6) 0.9742(5) 0.4398(4) 0.089 Uiso 0.50 calc PR 1
H92B H -0.0953(6) 1.0085(5) 0.4739(4) 0.089 Uiso 0.50 calc PR 1
C93 C 0.0639(5) 1.0441(4) 0.5431(3) 0.061(2) Uani 0.50 d P 1
H93A H 0.1227(5) 1.0662(4) 0.5461(3) 0.074 Uiso 0.50 calc PR 1
H93B H 0.0261(5) 1.0618(4) 0.5724(3) 0.074 Uiso 0.50 calc PR 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.01826(12) 0.02166(12) 0.01943(13) -0.00204(9) -0.00498(10) 0.00042(9)
Cu2 0.01930(12) 0.02625(13) 0.01632(13) 0.00013(9) -0.00249(10) -0.00605(10)
O1 0.0197(7) 0.0219(7) 0.0251(8) -0.0008(6) -0.0041(6) -0.0014(6)
N1 0.0190(8) 0.0208(8) 0.0168(8) -0.0017(6) -0.0004(7) -0.0015(6)
O2 0.0215(7) 0.0318(8) 0.0196(8) -0.0028(6) -0.0004(6) -0.0084(6)
N2 0.0222(8) 0.0240(8) 0.0174(9) -0.0005(7) -0.0021(7) -0.0063(7)
O3 0.0214(7) 0.0302(8) 0.0213(8) -0.0034(6) -0.0061(6) 0.0027(6)
N3 0.0213(8) 0.0226(8) 0.0181(9) 0.0005(6) -0.0017(7) 0.0000(7)
O4 0.0192(7) 0.0288(8) 0.0208(8) 0.0026(6) -0.0034(6) -0.0041(6)
N4 0.0188(8) 0.0232(8) 0.0185(9) 0.0007(7) -0.0016(7) -0.0019(7)
C1 0.0207(9) 0.0223(9) 0.0158(9) 0.0014(7) -0.0031(8) -0.0011(8)
C2 0.0234(10) 0.0220(10) 0.0170(10) 0.0001(7) -0.0022(8) -0.0014(8)
C3 0.0212(10) 0.0235(10) 0.0207(10) 0.0014(8) -0.0015(8) 0.0022(8)
C4 0.0199(9) 0.0264(10) 0.0153(10) 0.0010(8) -0.0014(8) -0.0017(8)
C5 0.0206(10) 0.0254(10) 0.0183(10) -0.0016(8) -0.0026(8) -0.0024(8)
C6 0.0194(9) 0.0229(9) 0.0153(10) -0.0008(7) -0.0004(8) -0.0012(8)
C7 0.0151(9) 0.0203(9) 0.0210(10) -0.0024(7) -0.0016(8) -0.0021(7)
C8 0.0250(10) 0.0247(10) 0.0155(10) -0.0010(8) -0.0012(8) -0.0012(8)
C9 0.0299(11) 0.0215(10) 0.0222(11) 0.0030(8) -0.0004(9) -0.0022(8)
C10 0.0254(10) 0.0225(10) 0.0216(11) -0.0021(8) -0.0014(9) -0.0040(8)
C11 0.0171(9) 0.0257(10) 0.0175(10) -0.0011(8) -0.0013(8) -0.0037(8)
C12 0.0180(9) 0.0228(10) 0.0183(10) 0.0013(7) -0.0015(8) -0.0025(8)
C13 0.0204(9) 0.0223(10) 0.0179(10) -0.0013(7) -0.0031(8) -0.0022(8)
C14 0.0220(10) 0.0221(10) 0.0189(10) 0.0003(8) -0.0020(8) -0.0023(8)
C15 0.0246(10) 0.0225(10) 0.0184(10) -0.0013(8) -0.0040(8) -0.0028(8)
C16 0.0230(10) 0.0284(11) 0.0239(11) -0.0016(8) -0.0055(9) -0.0054(9)
C17 0.0220(10) 0.0240(10) 0.0237(11) -0.0002(8) -0.0018(9) -0.0035(8)
C18 0.0230(10) 0.0236(10) 0.0199(10) -0.0007(8) -0.0009(9) -0.0020(8)
C19 0.0239(10) 0.0217(10) 0.0262(11) -0.0014(8) -0.0038(9) 0.0007(8)
C20 0.0308(12) 0.0264(11) 0.0421(15) -0.0094(10) -0.0083(11) 0.0038(9)
C21 0.0431(14) 0.0274(11) 0.0318(13) -0.0062(9) -0.0139(11) 0.0018(10)
C22 0.0403(14) 0.0249(11) 0.047(2) 0.0001(10) 0.0063(12) -0.0072(10)
C23 0.0202(10) 0.0282(11) 0.0249(11) 0.0020(8) -0.0065(9) -0.0011(8)
C24 0.0329(13) 0.055(2) 0.038(2) 0.0215(12) -0.0164(12) -0.0078(12)
C25 0.0219(10) 0.0398(13) 0.0407(15) -0.0085(11) -0.0085(10) -0.0027(10)
C26 0.0233(11) 0.0371(13) 0.0351(14) -0.0047(10) -0.0005(10) -0.0014(10)
C27 0.0268(11) 0.0313(11) 0.0190(11) -0.0047(8) -0.0015(9) -0.0060(9)
C28 0.050(2) 0.0376(13) 0.0193(12) 0.0005(9) -0.0017(11) -0.0053(11)
C29 0.0357(13) 0.0478(14) 0.0247(13) -0.0092(10) -0.0065(11) -0.0104(11)
C30 0.0339(13) 0.0460(14) 0.0262(13) -0.0121(10) -0.0024(11) 0.0019(11)
C31 0.0214(10) 0.0393(13) 0.0278(12) -0.0002(10) -0.0023(9) -0.0073(9)
C32 0.0217(11) 0.065(2) 0.044(2) 0.0068(14) -0.0052(11) -0.0036(12)
C33 0.0383(14) 0.0446(15) 0.041(2) -0.0001(12) 0.0074(12) -0.0185(12)
C34 0.0237(11) 0.058(2) 0.0343(15) -0.0044(12) 0.0044(11) -0.0079(11)
C41 0.0186(9) 0.0236(10) 0.0212(10) 0.0022(8) -0.0031(8) -0.0043(8)
C42 0.0229(10) 0.0288(10) 0.0200(10) 0.0034(8) -0.0049(9) -0.0053(8)
C43 0.0229(10) 0.0329(12) 0.0275(12) 0.0038(9) -0.0082(9) -0.0037(9)
C44 0.0208(10) 0.0294(11) 0.0314(13) 0.0041(9) -0.0059(9) 0.0005(9)
C45 0.0220(10) 0.0263(10) 0.0257(12) 0.0013(8) -0.0020(9) 0.0002(8)
C46 0.0198(9) 0.0227(10) 0.0199(10) 0.0025(8) -0.0028(8) -0.0018(8)
C47 0.0165(9) 0.0265(10) 0.0167(10) -0.0008(8) -0.0003(8) -0.0010(8)
C48 0.0267(11) 0.0251(10) 0.0184(10) 0.0028(8) -0.0026(9) -0.0005(8)
C49 0.0373(12) 0.0194(10) 0.0251(12) 0.0012(8) -0.0029(10) 0.0004(9)
C50 0.0298(11) 0.0243(10) 0.0214(11) -0.0024(8) -0.0021(9) -0.0029(9)
C51 0.0162(9) 0.0244(10) 0.0177(10) 0.0010(8) -0.0026(8) -0.0018(8)
C52 0.0188(9) 0.0216(9) 0.0207(10) 0.0016(8) -0.0021(8) -0.0003(8)
C53 0.0181(9) 0.0224(9) 0.0174(10) -0.0009(7) -0.0006(8) -0.0004(7)
C54 0.0173(9) 0.0219(9) 0.0192(10) -0.0008(8) -0.0008(8) -0.0002(8)
C55 0.0213(9) 0.0227(9) 0.0187(10) 0.0001(8) -0.0008(8) 0.0010(8)
C56 0.0233(10) 0.0265(10) 0.0220(11) 0.0024(8) 0.0010(9) -0.0049(8)
C57 0.0204(10) 0.0291(11) 0.0225(11) -0.0003(8) -0.0030(9) -0.0049(8)
C58 0.0197(9) 0.0280(10) 0.0169(10) -0.0005(8) -0.0032(8) -0.0028(8)
C59 0.0271(11) 0.0391(13) 0.0192(11) -0.0003(9) -0.0063(9) -0.0043(9)
C60 0.0355(13) 0.0377(13) 0.0259(12) -0.0074(10) -0.0025(10) -0.0072(10)
C61 0.0398(14) 0.062(2) 0.0242(13) -0.0053(11) -0.0140(11) 0.0004(13)
C62 0.0384(13) 0.0444(14) 0.0243(12) 0.0032(10) 0.0002(11) -0.0053(11)
C63 0.0229(11) 0.0398(13) 0.046(2) -0.0004(11) -0.0100(11) 0.0043(10)
C64 0.0227(12) 0.061(2) 0.071(2) -0.005(2) -0.0018(13) -0.0004(12)
C65 0.038(2) 0.090(3) 0.074(3) -0.032(2) -0.015(2) 0.035(2)
C66 0.041(2) 0.053(2) 0.100(3) 0.028(2) -0.014(2) 0.0122(14)
C67 0.0218(10) 0.0293(11) 0.0176(10) 0.0017(8) -0.0029(8) -0.0016(8)
C68 0.0290(11) 0.0416(13) 0.0213(11) 0.0073(9) -0.0021(10) -0.0053(10)
C69 0.0389(13) 0.0350(12) 0.0213(12) -0.0033(9) -0.0044(10) -0.0053(10)
C70 0.0279(11) 0.0446(14) 0.0243(12) 0.0074(10) -0.0033(10) 0.0074(10)
C71 0.0304(12) 0.0443(14) 0.0243(12) 0.0026(10) -0.0070(10) -0.0181(10)
C72 0.0387(14) 0.062(2) 0.0324(14) 0.0077(12) -0.0154(12) -0.0261(13)
C73 0.058(2) 0.0410(15) 0.043(2) 0.0035(12) -0.0134(14) -0.0271(13)
C74 0.0236(12) 0.077(2) 0.040(2) 0.0061(14) -0.0052(12) -0.0191(13)
O80 0.0604(13) 0.0379(10) 0.0466(12) -0.0076(9) -0.0016(10) -0.0062(9)
C81 0.0395(15) 0.0359(14) 0.074(2) 0.0081(14) -0.002(2) -0.0015(12)
C82 0.058(2) 0.058(2) 0.049(2) 0.0077(15) 0.010(2) 0.007(2)
C83 0.081(2) 0.062(2) 0.044(2) -0.009(2) 0.002(2) -0.025(2)
C84 0.044(2) 0.043(2) 0.071(2) -0.0077(15) 0.004(2) -0.0100(13)
O90 0.058(3) 0.070(3) 0.081(4) 0.014(3) -0.008(3) 0.007(3)
C91 0.062(2) 0.093(3) 0.085(3) 0.026(2) 0.006(2) 0.006(2)
C92 0.072(5) 0.065(5) 0.085(7) 0.017(5) -0.021(5) 0.010(5)
C93 0.064(4) 0.059(4) 0.061(5) 0.007(4) -0.008(4) -0.003(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.9136(15) . ?
Cu1 O1 1.9322(14) . ?
Cu1 N1 1.945(2) . ?
Cu1 N3 1.950(2) . ?
Cu2 O2 1.9007(15) . ?
Cu2 O4 1.9283(15) . ?
Cu2 N4 1.934(2) . ?
Cu2 N2 1.949(2) . ?
O1 C1 1.292(2) . ?
N1 C6 1.346(3) . ?
N1 C7 1.415(3) . ?
O2 C14 1.290(3) . ?
N2 C13 1.349(2) . ?
N2 C11 1.414(3) . ?
O3 C41 1.294(3) . ?
N3 C46 1.357(3) . ?
N3 C47 1.413(3) . ?
O4 C54 1.284(2) . ?
N4 C53 1.349(3) . ?
N4 C51 1.416(3) . ?
C1 C2 1.428(3) . ?
C1 C6 1.449(3) . ?
C2 C3 1.375(3) . ?
C2 C19 1.536(3) . ?
C3 C4 1.438(3) . ?
C4 C5 1.364(3) . ?
C4 C23 1.537(3) . ?
C5 C6 1.427(3) . ?
C7 C12 1.396(3) . ?
C7 C8 1.401(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.393(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.400(3) . ?
C13 C18 1.420(3) . ?
C13 C14 1.448(3) . ?
C14 C15 1.429(3) . ?
C15 C16 1.380(3) . ?
C15 C27 1.531(3) . ?
C16 C17 1.430(3) . ?
C17 C18 1.372(3) . ?
C17 C31 1.536(3) . ?
C19 C20 1.526(3) . ?
C19 C22 1.535(3) . ?
C19 C21 1.536(3) . ?
C23 C25 1.528(3) . ?
C23 C26 1.530(3) . ?
C23 C24 1.532(3) . ?
C27 C30 1.531(3) . ?
C27 C29 1.536(3) . ?
C27 C28 1.542(3) . ?
C31 C34 1.525(4) . ?
C31 C32 1.535(3) . ?
C31 C33 1.539(3) . ?
C41 C42 1.439(3) . ?
C41 C46 1.441(3) . ?
C42 C43 1.378(3) . ?
C42 C59 1.530(3) . ?
C43 C44 1.427(3) . ?
C44 C45 1.369(3) . ?
C44 C63 1.535(3) . ?
C45 C46 1.423(3) . ?
C47 C48 1.397(3) . ?
C47 C52 1.397(3) . ?
C48 C49 1.386(3) . ?
C49 C50 1.384(3) . ?
C50 C51 1.399(3) . ?
C51 C52 1.392(3) . ?
C53 C58 1.421(3) . ?
C53 C54 1.451(3) . ?
C54 C55 1.432(3) . ?
C55 C56 1.379(3) . ?
C55 C67 1.528(3) . ?
C56 C57 1.435(3) . ?
C57 C58 1.367(3) . ?
C57 C71 1.534(3) . ?
C59 C62 1.533(3) . ?
C59 C61 1.533(3) . ?
C59 C60 1.536(3) . ?
C63 C64 1.528(4) . ?
C63 C66 1.530(4) . ?
C63 C65 1.530(4) . ?
C67 C68 1.527(3) . ?
C67 C69 1.536(3) . ?
C67 C70 1.542(3) . ?
C71 C74 1.533(4) . ?
C71 C72 1.534(3) . ?
C71 C73 1.536(4) . ?
O80 C84 1.405(4) . ?
O80 C81 1.414(4) . ?
C81 C82 1.505(5) . ?
C82 C83 1.510(5) . ?
C83 C84 1.496(5) . ?
O90 C93 1.425(9) . ?
O90 C91 1.565(7) . ?
C91 C92 1.434(9) . ?
C92 C91 1.425(10) 3_576 ?
C93 C91 1.639(9) 3_576 ?

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
O3 Cu1 O1 100.16(6) . . ?
O3 Cu1 N1 143.83(7) . . ?
O1 Cu1 N1 83.23(6) . . ?
O3 Cu1 N3 84.41(7) . . ?
O1 Cu1 N3 146.42(7) . . ?
N1 Cu1 N3 112.51(7) . . ?
O2 Cu2 O4 95.48(6) . . ?
O2 Cu2 N4 149.98(7) . . ?
O4 Cu2 N4 83.39(7) . . ?
O2 Cu2 N2 84.43(7) . . ?
O4 Cu2 N2 146.87(7) . . ?
N4 Cu2 N2 112.57(7) . . ?
C1 O1 Cu1 112.62(12) . . ?
C6 N1 C7 120.5(2) . . ?
C6 N1 Cu1 112.42(13) . . ?
C7 N1 Cu1 124.84(13) . . ?
C14 O2 Cu2 112.50(13) . . ?
C13 N2 C11 120.5(2) . . ?
C13 N2 Cu2 110.95(14) . . ?
C11 N2 Cu2 127.66(13) . . ?
C41 O3 Cu1 112.58(13) . . ?
C46 N3 C47 120.4(2) . . ?
C46 N3 Cu1 111.25(14) . . ?
C47 N3 Cu1 126.85(13) . . ?
C54 O4 Cu2 112.58(13) . . ?
C53 N4 C51 121.6(2) . . ?
C53 N4 Cu2 112.63(13) . . ?
C51 N4 Cu2 124.10(13) . . ?
O1 C1 C2 123.8(2) . . ?
O1 C1 C6 116.4(2) . . ?
C2 C1 C6 119.8(2) . . ?
C3 C2 C1 116.5(2) . . ?
C3 C2 C19 123.1(2) . . ?
C1 C2 C19 120.4(2) . . ?
C2 C3 C4 124.8(2) . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 C23 122.9(2) . . ?
C3 C4 C23 118.4(2) . . ?
C4 C5 C6 119.8(2) . . ?
N1 C6 C5 126.2(2) . . ?
N1 C6 C1 113.4(2) . . ?
C5 C6 C1 120.1(2) . . ?
C12 C7 C8 119.9(2) . . ?
C12 C7 N1 121.4(2) . . ?
C8 C7 N1 118.5(2) . . ?
C9 C8 C7 119.7(2) . . ?
C8 C9 C10 120.7(2) . . ?
C9 C10 C11 119.9(2) . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 N2 121.1(2) . . ?
C12 C11 N2 118.9(2) . . ?
C7 C12 C11 120.1(2) . . ?
N2 C13 C18 125.9(2) . . ?
N2 C13 C14 113.7(2) . . ?
C18 C13 C14 120.1(2) . . ?
O2 C14 C15 122.6(2) . . ?
O2 C14 C13 117.4(2) . . ?
C15 C14 C13 120.0(2) . . ?
C16 C15 C14 116.7(2) . . ?
C16 C15 C27 123.7(2) . . ?
C14 C15 C27 119.6(2) . . ?
C15 C16 C17 124.3(2) . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 C31 122.8(2) . . ?
C16 C17 C31 118.2(2) . . ?
C17 C18 C13 119.8(2) . . ?
C20 C19 C22 107.7(2) . . ?
C20 C19 C21 107.3(2) . . ?
C22 C19 C21 110.3(2) . . ?
C20 C19 C2 111.1(2) . . ?
C22 C19 C2 109.1(2) . . ?
C21 C19 C2 111.3(2) . . ?
C25 C23 C26 108.0(2) . . ?
C25 C23 C24 109.1(2) . . ?
C26 C23 C24 109.2(2) . . ?
C25 C23 C4 112.0(2) . . ?
C26 C23 C4 109.7(2) . . ?
C24 C23 C4 108.8(2) . . ?
C30 C27 C15 110.0(2) . . ?
C30 C27 C29 107.2(2) . . ?
C15 C27 C29 111.8(2) . . ?
C30 C27 C28 109.9(2) . . ?
C15 C27 C28 110.2(2) . . ?
C29 C27 C28 107.5(2) . . ?
C34 C31 C32 108.0(2) . . ?
C34 C31 C17 111.9(2) . . ?
C32 C31 C17 109.0(2) . . ?
C34 C31 C33 108.7(2) . . ?
C32 C31 C33 110.3(2) . . ?
C17 C31 C33 108.9(2) . . ?
O3 C41 C42 122.6(2) . . ?
O3 C41 C46 117.9(2) . . ?
C42 C41 C46 119.4(2) . . ?
C43 C42 C41 116.6(2) . . ?
C43 C42 C59 123.5(2) . . ?
C41 C42 C59 119.8(2) . . ?
C42 C43 C44 124.7(2) . . ?
C45 C44 C43 118.6(2) . . ?
C45 C44 C63 122.5(2) . . ?
C43 C44 C63 118.8(2) . . ?
C44 C45 C46 120.0(2) . . ?
N3 C46 C45 125.7(2) . . ?
N3 C46 C41 113.8(2) . . ?
C45 C46 C41 120.4(2) . . ?
C48 C47 C52 119.5(2) . . ?
C48 C47 N3 121.7(2) . . ?
C52 C47 N3 118.5(2) . . ?
C49 C48 C47 120.0(2) . . ?
C50 C49 C48 120.8(2) . . ?
C49 C50 C51 119.6(2) . . ?
C52 C51 C50 120.0(2) . . ?
C52 C51 N4 122.7(2) . . ?
C50 C51 N4 117.1(2) . . ?
C51 C52 C47 120.0(2) . . ?
N4 C53 C58 127.4(2) . . ?
N4 C53 C54 112.3(2) . . ?
C58 C53 C54 120.0(2) . . ?
O4 C54 C55 123.5(2) . . ?
O4 C54 C53 116.7(2) . . ?
C55 C54 C53 119.8(2) . . ?
C56 C55 C54 116.0(2) . . ?
C56 C55 C67 123.9(2) . . ?
C54 C55 C67 120.1(2) . . ?
C55 C56 C57 124.4(2) . . ?
C58 C57 C56 119.3(2) . . ?
C58 C57 C71 122.8(2) . . ?
C56 C57 C71 117.9(2) . . ?
C57 C58 C53 119.4(2) . . ?
C42 C59 C62 108.4(2) . . ?
C42 C59 C61 111.1(2) . . ?
C62 C59 C61 108.2(2) . . ?
C42 C59 C60 111.0(2) . . ?
C62 C59 C60 110.0(2) . . ?
C61 C59 C60 108.1(2) . . ?
C64 C63 C66 108.7(2) . . ?
C64 C63 C65 107.9(3) . . ?
C66 C63 C65 109.1(3) . . ?
C64 C63 C44 109.7(2) . . ?
C66 C63 C44 109.3(2) . . ?
C65 C63 C44 112.1(2) . . ?
C68 C67 C55 112.1(2) . . ?
C68 C67 C69 108.2(2) . . ?
C55 C67 C69 108.9(2) . . ?
C68 C67 C70 107.9(2) . . ?
C55 C67 C70 110.1(2) . . ?
C69 C67 C70 109.7(2) . . ?
C74 C71 C57 110.4(2) . . ?
C74 C71 C72 108.5(2) . . ?
C57 C71 C72 111.7(2) . . ?
C74 C71 C73 110.0(2) . . ?
C57 C71 C73 107.8(2) . . ?
C72 C71 C73 108.5(2) . . ?
C84 O80 C81 105.4(2) . . ?
O80 C81 C82 106.0(2) . . ?
C81 C82 C83 104.5(3) . . ?
C84 C83 C82 103.7(3) . . ?
O80 C84 C83 107.7(3) . . ?
C93 O90 C91 105.6(5) . . ?
C92 C91 O90 101.5(5) . . ?
C91 C92 C91 112.5(6) 3_576 . ?
O90 C93 C91 99.3(6) . 3_576 ?

_refine_diff_density_max         0.706
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.069