# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Zhang, Xian-Ming'
_publ_contact_author_email       zhangxm@dns.sxnu.edu.cn

_publ_section_title              
;
Enantiomers of Conformation-Flexible
Cyclopentane-1,2,3,4-tetracarboxylate in Metal-Organic Frameworks
;
loop_
_publ_author_name
'Ru-Xin Yao'
'Zheng-Ming Hao'
'Xian-Ming Zhang'

# Attachment '- zhang.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 775638'
#TrackingRef '- zhang.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H18 Mn2 N2 O10'
_chemical_formula_weight         544.23

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'

_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                   8.8282(4)
_cell_length_b                   9.3941(4)
_cell_length_c                   13.1958(6)
_cell_angle_alpha                90.1950(10)
_cell_angle_beta                 99.3210(10)
_cell_angle_gamma                104.2720(10)
_cell_volume                     1045.51(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2974
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.83

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7854
_exptl_absorpt_correction_T_max  0.9277
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex CCD Diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6488
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4388
_reflns_number_gt                3670
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SAINT (Bruker, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+0.4415P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4388
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.30585(4) 0.77285(4) 0.54184(3) 0.02680(13) Uani 1 1 d . . .
Mn2 Mn 0.08476(5) 0.74033(4) 0.75331(3) 0.02744(13) Uani 1 1 d . . .
O1 O -0.0910(2) 0.4815(2) 0.28361(16) 0.0380(5) Uani 1 1 d . . .
O2 O -0.3027(2) 0.41941(19) 0.36050(16) 0.0356(4) Uani 1 1 d . . .
O3 O 0.0506(2) 0.7073(3) 0.50891(16) 0.0436(5) Uani 1 1 d . . .
O4 O -0.0923(2) 0.7421(2) 0.62521(14) 0.0374(5) Uani 1 1 d . . .
O5 O -0.4480(2) 0.7967(2) 0.54970(15) 0.0336(4) Uani 1 1 d . . .
O6 O -0.3272(2) 1.0339(2) 0.54620(15) 0.0344(4) Uani 1 1 d . . .
O7 O -0.2842(2) 1.12277(19) 0.31297(15) 0.0341(4) Uani 1 1 d . . .
O8 O -0.1842(4) 1.0004(2) 0.2142(2) 0.0618(7) Uani 1 1 d . . .
O1W O 0.2577(3) 0.6416(2) 0.39592(17) 0.0470(5) Uani 1 1 d . . .
H14A H 0.1615 0.6104 0.4035 0.056 Uiso 1 1 d R . .
H15A H 0.2593 0.6909 0.3420 0.056 Uiso 1 1 d R . .
O2W O 0.3817(3) 0.4392(2) 0.32479(19) 0.0488(6) Uani 1 1 d . . .
H16A H 0.2889 0.4014 0.3370 0.059 Uiso 1 1 d R . .
H17A H 0.4193 0.3695 0.3072 0.059 Uiso 1 1 d R . .
N1 N 0.1659(3) 0.6954(3) 0.91830(19) 0.0423(6) Uani 1 1 d . . .
N2 N -0.0891(3) 0.7918(3) 0.8489(2) 0.0455(6) Uani 1 1 d . . .
C1 C -0.1927(3) 0.6745(3) 0.34258(19) 0.0254(5) Uani 1 1 d . . .
H1A H -0.0918 0.7358 0.3285 0.031 Uiso 1 1 calc R . .
C2 C -0.2157(3) 0.7135(3) 0.45072(18) 0.0230(5) Uani 1 1 d . . .
H2A H -0.3077 0.6419 0.4685 0.028 Uiso 1 1 calc R . .
C3 C -0.2534(3) 0.8648(3) 0.44061(19) 0.0235(5) Uani 1 1 d . . .
H3A H -0.1534 0.9409 0.4471 0.028 Uiso 1 1 calc R . .
C4 C -0.3458(3) 0.8611(3) 0.32798(19) 0.0255(5) Uani 1 1 d . . .
H4A H -0.4576 0.8562 0.3294 0.031 Uiso 1 1 calc R . .
C5 C -0.3309(3) 0.7193(3) 0.2751(2) 0.0307(6) Uani 1 1 d . . .
H5A H -0.4281 0.6425 0.2712 0.037 Uiso 1 1 calc R . .
H5B H -0.3085 0.7378 0.2061 0.037 Uiso 1 1 calc R . .
C6 C -0.1955(3) 0.5127(3) 0.32820(19) 0.0272(5) Uani 1 1 d . . .
C7 C -0.0738(3) 0.7210(3) 0.53385(19) 0.0257(5) Uani 1 1 d . . .
C8 C -0.3497(3) 0.9013(3) 0.51888(19) 0.0258(5) Uani 1 1 d . . .
C9 C -0.2705(3) 1.0006(3) 0.2789(2) 0.0296(6) Uani 1 1 d . . .
C10 C 0.2896(5) 0.6377(4) 0.9470(3) 0.0615(10) Uani 1 1 d . . .
H6A H 0.3512 0.6250 0.8985 0.074 Uiso 1 1 calc R . .
C11 C 0.3293(6) 0.5963(5) 1.0461(4) 0.0830(14) Uani 1 1 d . . .
H7A H 0.4164 0.5571 1.0641 0.100 Uiso 1 1 calc R . .
C12 C 0.2388(7) 0.6138(6) 1.1168(3) 0.0863(15) Uani 1 1 d . . .
H8A H 0.2634 0.5868 1.1840 0.104 Uiso 1 1 calc R . .
C13 C 0.1113(6) 0.6716(5) 1.0884(3) 0.0702(12) Uani 1 1 d . . .
H9A H 0.0476 0.6827 1.1361 0.084 Uiso 1 1 calc R . .
C14 C 0.0770(4) 0.7138(4) 0.9877(2) 0.0468(8) Uani 1 1 d . . .
C15 C -0.0566(4) 0.7793(4) 0.9509(2) 0.0465(8) Uani 1 1 d . . .
C16 C -0.1418(5) 0.8298(5) 1.0165(3) 0.0661(11) Uani 1 1 d . . .
H10A H -0.1174 0.8219 1.0872 0.079 Uiso 1 1 calc R . .
C17 C -0.2610(6) 0.8907(6) 0.9764(4) 0.0836(15) Uani 1 1 d . . .
H11A H -0.3199 0.9231 1.0199 0.100 Uiso 1 1 calc R . .
C18 C -0.2958(5) 0.9051(6) 0.8726(4) 0.0810(14) Uani 1 1 d . . .
H12A H -0.3770 0.9472 0.8442 0.097 Uiso 1 1 calc R . .
C19 C -0.2052(5) 0.8546(5) 0.8121(3) 0.0627(10) Uani 1 1 d . . .
H13A H -0.2263 0.8648 0.7415 0.075 Uiso 1 1 calc R . .

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 0.0278(2) 0.0236(2) 0.0327(2) 0.00296(16) 0.01091(16) 0.00950(16)
Mn2 0.0336(2) 0.0262(2) 0.0237(2) 0.00407(15) 0.00588(16) 0.00896(16)
O1 0.0504(12) 0.0316(10) 0.0405(12) 0.0030(8) 0.0197(9) 0.0184(9)
O2 0.0322(10) 0.0226(9) 0.0542(13) 0.0067(8) 0.0112(9) 0.0080(8)
O3 0.0251(10) 0.0727(15) 0.0358(11) -0.0041(10) 0.0036(8) 0.0188(10)
O4 0.0363(10) 0.0548(13) 0.0253(10) -0.0011(9) 0.0038(8) 0.0202(9)
O5 0.0318(10) 0.0313(10) 0.0450(12) 0.0138(8) 0.0165(8) 0.0148(8)
O6 0.0481(11) 0.0268(9) 0.0334(10) 0.0019(8) 0.0130(9) 0.0150(8)
O7 0.0493(12) 0.0191(9) 0.0371(11) 0.0022(7) 0.0144(9) 0.0098(8)
O8 0.103(2) 0.0351(12) 0.0588(16) 0.0055(11) 0.0504(15) 0.0143(13)
O1W 0.0442(12) 0.0518(13) 0.0471(13) -0.0098(10) 0.0118(10) 0.0133(10)
O2W 0.0452(12) 0.0406(12) 0.0691(16) 0.0154(11) 0.0215(11) 0.0192(10)
N1 0.0538(16) 0.0392(14) 0.0325(14) 0.0038(10) 0.0032(11) 0.0119(12)
N2 0.0488(15) 0.0546(16) 0.0353(14) -0.0074(12) 0.0072(12) 0.0170(13)
C1 0.0287(13) 0.0205(12) 0.0275(13) 0.0012(9) 0.0054(10) 0.0066(10)
C2 0.0246(12) 0.0228(12) 0.0233(12) 0.0026(9) 0.0055(9) 0.0084(9)
C3 0.0254(12) 0.0202(11) 0.0259(13) 0.0034(9) 0.0050(9) 0.0073(9)
C4 0.0299(13) 0.0225(12) 0.0259(13) 0.0039(9) 0.0042(10) 0.0099(10)
C5 0.0407(15) 0.0224(12) 0.0280(14) 0.0019(10) 0.0005(11) 0.0093(11)
C6 0.0328(13) 0.0256(12) 0.0237(13) 0.0011(10) 0.0009(10) 0.0109(11)
C7 0.0297(13) 0.0215(12) 0.0278(13) 0.0031(10) 0.0054(10) 0.0095(10)
C8 0.0278(12) 0.0262(12) 0.0275(13) 0.0056(10) 0.0051(10) 0.0142(10)
C9 0.0434(15) 0.0251(13) 0.0236(13) 0.0031(10) 0.0067(11) 0.0139(11)
C10 0.074(3) 0.070(2) 0.042(2) 0.0055(17) -0.0077(18) 0.032(2)
C11 0.097(3) 0.089(3) 0.061(3) 0.012(2) -0.018(3) 0.038(3)
C12 0.113(4) 0.096(4) 0.039(2) 0.019(2) -0.015(2) 0.024(3)
C13 0.087(3) 0.084(3) 0.0322(19) 0.0078(19) 0.0107(19) 0.009(2)
C14 0.062(2) 0.0441(17) 0.0273(15) 0.0021(13) 0.0051(14) 0.0013(15)
C15 0.056(2) 0.0477(18) 0.0325(16) -0.0062(13) 0.0161(14) 0.0020(15)
C16 0.073(3) 0.084(3) 0.044(2) -0.0111(19) 0.0245(19) 0.014(2)
C17 0.075(3) 0.112(4) 0.074(3) -0.027(3) 0.032(2) 0.028(3)
C18 0.066(3) 0.106(4) 0.082(3) -0.026(3) 0.013(2) 0.042(3)
C19 0.065(2) 0.082(3) 0.049(2) -0.0140(19) 0.0025(18) 0.039(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
Mn1 O5 2.1143(18) 1_655 ?
Mn1 O6 2.1444(19) 2_576 ?
Mn1 O3 2.1547(19) . ?
Mn1 O7 2.2060(19) 2_576 ?
Mn1 O1W 2.207(2) . ?
Mn1 O2 2.2195(19) 2_566 ?
Mn2 O4 2.1118(19) . ?
Mn2 O1 2.1549(19) 2_566 ?
Mn2 O7 2.216(2) 2_576 ?
Mn2 N1 2.254(3) . ?
Mn2 N2 2.273(3) . ?
Mn2 O8 2.388(2) 2_576 ?
O1 C6 1.261(3) . ?
O1 Mn2 2.1549(19) 2_566 ?
O2 C6 1.253(3) . ?
O2 Mn1 2.2195(19) 2_566 ?
O3 C7 1.232(3) . ?
O4 C7 1.264(3) . ?
O5 C8 1.258(3) . ?
O5 Mn1 2.1143(18) 1_455 ?
O6 C8 1.254(3) . ?
O6 Mn1 2.1444(19) 2_576 ?
O7 C9 1.272(3) . ?
O7 Mn1 2.2060(19) 2_576 ?
O7 Mn2 2.216(2) 2_576 ?
O8 C9 1.234(3) . ?
O8 Mn2 2.388(2) 2_576 ?
O1W H14A 0.8500 . ?
O1W H15A 0.8500 . ?
O2W H16A 0.8501 . ?
O2W H17A 0.8500 . ?
N1 C14 1.336(4) . ?
N1 C10 1.338(4) . ?
N2 C19 1.332(4) . ?
N2 C15 1.341(4) . ?
C1 C6 1.525(3) . ?
C1 C2 1.529(3) . ?
C1 C5 1.537(3) . ?
C1 H1A 0.9800 . ?
C2 C7 1.513(3) . ?
C2 C3 1.539(3) . ?
C2 H2A 0.9800 . ?
C3 C8 1.528(3) . ?
C3 C4 1.571(3) . ?
C3 H3A 0.9800 . ?
C4 C9 1.515(3) . ?
C4 C5 1.545(3) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C10 C11 1.380(5) . ?
C10 H6A 0.9300 . ?
C11 C12 1.356(7) . ?
C11 H7A 0.9300 . ?
C12 C13 1.367(7) . ?
C12 H8A 0.9300 . ?
C13 C14 1.395(5) . ?
C13 H9A 0.9300 . ?
C14 C15 1.477(5) . ?
C15 C16 1.388(5) . ?
C16 C17 1.354(6) . ?
C16 H10A 0.9300 . ?
C17 C18 1.370(7) . ?
C17 H11A 0.9300 . ?
C18 C19 1.376(5) . ?
C18 H12A 0.9300 . ?
C19 H13A 0.9300 . ?

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 Mn1 O6 88.52(7) 1_655 2_576 ?
O5 Mn1 O3 166.74(8) 1_655 . ?
O6 Mn1 O3 95.10(8) 2_576 . ?
O5 Mn1 O7 104.71(8) 1_655 2_576 ?
O6 Mn1 O7 96.60(7) 2_576 2_576 ?
O3 Mn1 O7 87.57(8) . 2_576 ?
O5 Mn1 O1W 90.35(8) 1_655 . ?
O6 Mn1 O1W 88.17(8) 2_576 . ?
O3 Mn1 O1W 77.05(8) . . ?
O7 Mn1 O1W 164.27(8) 2_576 . ?
O5 Mn1 O2 87.75(7) 1_655 2_566 ?
O6 Mn1 O2 175.54(8) 2_576 2_566 ?
O3 Mn1 O2 89.08(8) . 2_566 ?
O7 Mn1 O2 82.00(7) 2_576 2_566 ?
O1W Mn1 O2 94.29(8) . 2_566 ?
O4 Mn2 O1 92.80(8) . 2_566 ?
O4 Mn2 O7 96.08(8) . 2_576 ?
O1 Mn2 O7 103.65(7) 2_566 2_576 ?
O4 Mn2 N1 152.65(9) . . ?
O1 Mn2 N1 86.64(9) 2_566 . ?
O7 Mn2 N1 110.63(9) 2_576 . ?
O4 Mn2 N2 85.58(9) . . ?
O1 Mn2 N2 122.40(9) 2_566 . ?
O7 Mn2 N2 133.82(9) 2_576 . ?
N1 Mn2 N2 71.92(10) . . ?
O4 Mn2 O8 98.65(9) . 2_576 ?
O1 Mn2 O8 157.27(9) 2_566 2_576 ?
O7 Mn2 O8 55.80(7) 2_576 2_576 ?
N1 Mn2 O8 91.92(9) . 2_576 ?
N2 Mn2 O8 78.26(9) . 2_576 ?
C6 O1 Mn2 123.48(17) . 2_566 ?
C6 O2 Mn1 134.15(16) . 2_566 ?
C7 O3 Mn1 146.02(19) . . ?
C7 O4 Mn2 122.65(16) . . ?
C8 O5 Mn1 127.48(15) . 1_455 ?
C8 O6 Mn1 130.95(17) . 2_576 ?
C9 O7 Mn1 139.60(17) . 2_576 ?
C9 O7 Mn2 95.43(16) . 2_576 ?
Mn1 O7 Mn2 110.29(8) 2_576 2_576 ?
C9 O8 Mn2 88.40(17) . 2_576 ?
Mn1 O1W H14A 89.4 . . ?
Mn1 O1W H15A 115.2 . . ?
H14A O1W H15A 107.7 . . ?
H16A O2W H17A 107.7 . . ?
C14 N1 C10 119.0(3) . . ?
C14 N1 Mn2 118.1(2) . . ?
C10 N1 Mn2 122.5(2) . . ?
C19 N2 C15 118.3(3) . . ?
C19 N2 Mn2 123.6(2) . . ?
C15 N2 Mn2 117.2(2) . . ?
C6 C1 C2 112.4(2) . . ?
C6 C1 C5 113.7(2) . . ?
C2 C1 C5 101.90(19) . . ?
C6 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C5 C1 H1A 109.5 . . ?
C7 C2 C1 114.84(19) . . ?
C7 C2 C3 110.5(2) . . ?
C1 C2 C3 103.88(18) . . ?
C7 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C8 C3 C2 114.92(19) . . ?
C8 C3 C4 110.95(19) . . ?
C2 C3 C4 104.66(19) . . ?
C8 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C9 C4 C5 113.7(2) . . ?
C9 C4 C3 107.7(2) . . ?
C5 C4 C3 105.35(18) . . ?
C9 C4 H4A 110.0 . . ?
C5 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
C1 C5 C4 105.5(2) . . ?
C1 C5 H5A 110.6 . . ?
C4 C5 H5A 110.6 . . ?
C1 C5 H5B 110.6 . . ?
C4 C5 H5B 110.6 . . ?
H5A C5 H5B 108.8 . . ?
O2 C6 O1 124.4(2) . . ?
O2 C6 C1 117.7(2) . . ?
O1 C6 C1 117.9(2) . . ?
O3 C7 O4 124.5(2) . . ?
O3 C7 C2 118.8(2) . . ?
O4 C7 C2 116.6(2) . . ?
O6 C8 O5 124.7(2) . . ?
O6 C8 C3 117.6(2) . . ?
O5 C8 C3 117.7(2) . . ?
O8 C9 O7 119.1(3) . . ?
O8 C9 C4 121.9(2) . . ?
O7 C9 C4 118.6(2) . . ?
N1 C10 C11 122.4(4) . . ?
N1 C10 H6A 118.8 . . ?
C11 C10 H6A 118.8 . . ?
C12 C11 C10 118.8(4) . . ?
C12 C11 H7A 120.6 . . ?
C10 C11 H7A 120.6 . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H8A 120.3 . . ?
C13 C12 H8A 120.3 . . ?
C12 C13 C14 119.7(4) . . ?
C12 C13 H9A 120.1 . . ?
C14 C13 H9A 120.1 . . ?
N1 C14 C13 120.5(4) . . ?
N1 C14 C15 116.1(3) . . ?
C13 C14 C15 123.4(4) . . ?
N2 C15 C16 121.1(4) . . ?
N2 C15 C14 115.9(3) . . ?
C16 C15 C14 123.0(3) . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 H10A 120.4 . . ?
C15 C16 H10A 120.4 . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 H11A 119.7 . . ?
C18 C17 H11A 119.7 . . ?
C17 C18 C19 117.1(4) . . ?
C17 C18 H12A 121.5 . . ?
C19 C18 H12A 121.5 . . ?
N2 C19 C18 123.7(4) . . ?
N2 C19 H13A 118.2 . . ?
C18 C19 H13A 118.2 . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.077

#============================================================

data_2
_database_code_depnum_ccdc_archive 'CCDC 775639'
#TrackingRef '- zhang.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 Mn2 N2 O10'
_chemical_formula_weight         568.25

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'

_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                   8.8979(3)
_cell_length_b                   9.3724(3)
_cell_length_c                   13.7369(5)
_cell_angle_alpha                90.7390(10)
_cell_angle_beta                 103.4510(10)
_cell_angle_gamma                104.0860(10)
_cell_volume                     1077.72(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5349
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5244
_exptl_absorpt_correction_T_max  0.8268
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex CCD Diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7543
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4627
_reflns_number_gt                4204
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SAINT (Bruker, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.5260P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4627
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.69139(3) 1.22594(3) 0.46225(2) 0.02402(9) Uani 1 1 d . . .
Mn2 Mn 1.88245(3) 1.24475(3) 0.25346(2) 0.02446(9) Uani 1 1 d . . .
O1 O 1.88001(19) 0.46724(15) 0.29529(11) 0.0333(3) Uani 1 1 d . . .
O2 O 1.67673(17) 0.41306(15) 0.36851(12) 0.0329(3) Uani 1 1 d . . .
O3 O 2.05093(17) 0.71075(19) 0.50642(11) 0.0379(4) Uani 1 1 d . . .
O4 O 1.92714(17) 0.75589(17) 0.62217(10) 0.0333(3) Uani 1 1 d . . .
O5 O 1.55439(17) 0.79841(15) 0.54656(11) 0.0312(3) Uani 1 1 d . . .
O6 O 1.67819(18) 1.03609(15) 0.54858(11) 0.0311(3) Uani 1 1 d . . .
O7 O 1.69746(18) 1.11437(14) 0.32055(11) 0.0312(3) Uani 1 1 d . . .
O8 O 1.7454(3) 0.98307(19) 0.20673(15) 0.0637(6) Uani 1 1 d . . .
O1W O 1.7634(2) 1.36591(18) 0.60505(13) 0.0420(4) Uani 1 1 d . . .
H14A H 1.8467 1.4233 0.6423 0.050 Uiso 1 1 d R . .
H15A H 1.7113 1.3156 0.6431 0.050 Uiso 1 1 d R . .
O2W O 1.65086(19) 1.57668(17) 0.67737(13) 0.0403(4) Uani 1 1 d . . .
H16A H 1.5656 1.6026 0.6400 0.048 Uiso 1 1 d R . .
H17A H 1.6988 1.6212 0.7390 0.048 Uiso 1 1 d R . .
N1 N 1.8102(2) 1.3071(2) 0.09469(13) 0.0365(4) Uani 1 1 d . . .
N2 N 2.0506(2) 1.1792(2) 0.16683(14) 0.0357(4) Uani 1 1 d . . .
C1 C 1.7838(2) 0.66644(19) 0.34714(14) 0.0225(4) Uani 1 1 d . . .
H1A H 1.8804 0.7261 0.3309 0.027 Uiso 1 1 calc R . .
C2 C 1.7783(2) 0.71458(19) 0.45260(13) 0.0212(3) Uani 1 1 d . . .
H2A H 1.6912 0.6440 0.4721 0.025 Uiso 1 1 calc R . .
C3 C 1.7364(2) 0.86431(19) 0.44198(13) 0.0206(3) Uani 1 1 d . . .
H3A H 1.8349 0.9419 0.4472 0.025 Uiso 1 1 calc R . .
C4 C 1.6288(2) 0.85217(19) 0.33207(14) 0.0230(4) Uani 1 1 d . . .
H4A H 1.5185 0.8468 0.3349 0.028 Uiso 1 1 calc R . .
C5 C 1.6356(2) 0.7061(2) 0.28206(14) 0.0262(4) Uani 1 1 d . . .
H5A H 1.5397 0.6293 0.2809 0.031 Uiso 1 1 calc R . .
H5B H 1.6460 0.7188 0.2138 0.031 Uiso 1 1 calc R . .
C6 C 1.7798(2) 0.5031(2) 0.33615(14) 0.0236(4) Uani 1 1 d . . .
C7 C 1.9313(2) 0.7270(2) 0.53229(14) 0.0235(4) Uani 1 1 d . . .
C8 C 1.6508(2) 0.9029(2) 0.51887(14) 0.0235(4) Uani 1 1 d . . .
C9 C 1.6912(2) 0.9886(2) 0.28093(15) 0.0266(4) Uani 1 1 d . . .
C10 C 1.6944(4) 1.3733(3) 0.0603(2) 0.0579(8) Uani 1 1 d . . .
H6A H 1.6320 1.3899 0.1028 0.069 Uiso 1 1 calc R . .
C11 C 1.6623(5) 1.4191(4) -0.0374(2) 0.0727(10) Uani 1 1 d . . .
H7A H 1.5804 1.4656 -0.0586 0.087 Uiso 1 1 calc R . .
C12 C 1.7503(4) 1.3956(4) -0.1000(2) 0.0662(9) Uani 1 1 d . . .
H8A H 1.7303 1.4266 -0.1648 0.079 Uiso 1 1 calc R . .
C13 C 1.8721(4) 1.3247(3) -0.06804(18) 0.0509(7) Uani 1 1 d . . .
C14 C 1.9702(5) 1.2938(4) -0.1304(2) 0.0672(9) Uani 1 1 d . . .
H9A H 1.9534 1.3218 -0.1960 0.081 Uiso 1 1 calc R . .
C15 C 2.0854(5) 1.2257(4) -0.0962(2) 0.0689(9) Uani 1 1 d . . .
H10A H 2.1455 1.2050 -0.1392 0.083 Uiso 1 1 calc R . .
C16 C 2.1192(3) 1.1835(3) 0.0054(2) 0.0511(6) Uani 1 1 d . . .
C17 C 2.2407(4) 1.1151(4) 0.0447(3) 0.0659(9) Uani 1 1 d . . .
H11A H 2.3045 1.0934 0.0047 0.079 Uiso 1 1 calc R . .
C18 C 2.2650(4) 1.0807(4) 0.1414(3) 0.0661(9) Uani 1 1 d . . .
H12A H 2.3462 1.0358 0.1685 0.079 Uiso 1 1 calc R . .
C19 C 2.1661(3) 1.1135(3) 0.2009(2) 0.0501(6) Uani 1 1 d . . .
H13A H 2.1831 1.0877 0.2670 0.060 Uiso 1 1 calc R . .
C20 C 2.0268(3) 1.2139(2) 0.06969(17) 0.0370(5) Uani 1 1 d . . .
C21 C 1.9005(3) 1.2835(2) 0.03230(16) 0.0375(5) Uani 1 1 d . . .

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 0.02391(16) 0.02322(15) 0.02934(17) 0.00467(11) 0.01202(12) 0.00877(11)
Mn2 0.02736(16) 0.02568(16) 0.02245(16) 0.00523(11) 0.00804(12) 0.00857(12)
O1 0.0451(9) 0.0296(7) 0.0342(8) 0.0053(6) 0.0200(7) 0.0165(6)
O2 0.0304(7) 0.0223(6) 0.0490(9) 0.0092(6) 0.0138(7) 0.0080(6)
O3 0.0219(7) 0.0606(10) 0.0335(8) -0.0028(7) 0.0071(6) 0.0145(7)
O4 0.0300(7) 0.0501(9) 0.0233(7) 0.0015(6) 0.0058(6) 0.0173(7)
O5 0.0281(7) 0.0311(7) 0.0439(8) 0.0151(6) 0.0190(6) 0.0146(6)
O6 0.0419(8) 0.0266(7) 0.0312(7) 0.0040(6) 0.0148(6) 0.0150(6)
O7 0.0425(8) 0.0214(6) 0.0330(8) 0.0045(5) 0.0148(6) 0.0086(6)
O8 0.1187(18) 0.0344(9) 0.0613(12) 0.0137(8) 0.0638(13) 0.0222(10)
O1W 0.0373(8) 0.0436(9) 0.0456(9) -0.0092(7) 0.0132(7) 0.0089(7)
O2W 0.0378(8) 0.0376(8) 0.0506(10) 0.0125(7) 0.0140(7) 0.0155(7)
N1 0.0466(11) 0.0363(9) 0.0278(9) 0.0024(7) 0.0054(8) 0.0161(8)
N2 0.0360(10) 0.0378(10) 0.0343(10) -0.0032(8) 0.0081(8) 0.0117(8)
C1 0.0242(9) 0.0207(8) 0.0240(9) 0.0042(7) 0.0077(7) 0.0062(7)
C2 0.0213(8) 0.0214(8) 0.0234(9) 0.0038(7) 0.0075(7) 0.0081(7)
C3 0.0205(8) 0.0192(8) 0.0237(9) 0.0053(6) 0.0069(7) 0.0065(6)
C4 0.0215(8) 0.0231(8) 0.0250(9) 0.0046(7) 0.0046(7) 0.0074(7)
C5 0.0307(10) 0.0222(8) 0.0245(9) 0.0038(7) 0.0023(8) 0.0085(7)
C6 0.0261(9) 0.0241(9) 0.0210(9) 0.0031(7) 0.0033(7) 0.0093(7)
C7 0.0237(9) 0.0230(8) 0.0259(9) 0.0046(7) 0.0062(7) 0.0096(7)
C8 0.0249(9) 0.0252(9) 0.0246(9) 0.0082(7) 0.0074(7) 0.0128(7)
C9 0.0309(10) 0.0264(9) 0.0265(9) 0.0065(7) 0.0096(8) 0.0122(8)
C10 0.0690(19) 0.0716(18) 0.0394(14) 0.0064(13) 0.0003(13) 0.0419(16)
C11 0.088(2) 0.080(2) 0.0485(17) 0.0103(15) -0.0095(17) 0.044(2)
C12 0.092(2) 0.0632(18) 0.0337(14) 0.0122(13) -0.0025(15) 0.0178(17)
C13 0.0709(18) 0.0473(14) 0.0278(12) 0.0055(10) 0.0120(12) 0.0023(13)
C14 0.098(3) 0.072(2) 0.0348(14) 0.0105(13) 0.0320(16) 0.0109(18)
C15 0.085(2) 0.080(2) 0.0482(17) -0.0017(15) 0.0434(17) 0.0076(19)
C16 0.0535(15) 0.0498(14) 0.0521(15) -0.0068(12) 0.0295(13) 0.0018(12)
C17 0.0553(17) 0.073(2) 0.076(2) -0.0165(17) 0.0341(16) 0.0131(15)
C18 0.0493(16) 0.071(2) 0.082(2) -0.0160(17) 0.0110(16) 0.0299(15)
C19 0.0477(14) 0.0562(15) 0.0490(15) -0.0064(12) 0.0047(12) 0.0255(12)
C20 0.0436(12) 0.0334(11) 0.0340(11) -0.0038(9) 0.0168(10) 0.0028(9)
C21 0.0509(13) 0.0308(10) 0.0278(11) 0.0020(8) 0.0125(10) 0.0018(9)

_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 O5 2.1172(14) 2_876 ?
Mn1 O6 2.1457(14) . ?
Mn1 O3 2.1601(15) 2_976 ?
Mn1 O2 2.2004(14) 1_565 ?
Mn1 O7 2.2157(14) . ?
Mn1 O1W 2.2179(16) . ?
Mn2 O4 2.1089(14) 2_976 ?
Mn2 O1 2.1623(14) 1_565 ?
Mn2 O7 2.1926(15) . ?
Mn2 N1 2.2529(18) . ?
Mn2 N2 2.2999(19) . ?
Mn2 O8 2.4604(19) . ?
O1 C6 1.263(2) . ?
O1 Mn2 2.1623(14) 1_545 ?
O2 C6 1.254(2) . ?
O2 Mn1 2.2004(14) 1_545 ?
O3 C7 1.239(2) . ?
O3 Mn1 2.1601(14) 2_976 ?
O4 C7 1.272(2) . ?
O4 Mn2 2.1089(14) 2_976 ?
O5 C8 1.262(2) . ?
O5 Mn1 2.1172(14) 2_876 ?
O6 C8 1.256(2) . ?
O7 C9 1.275(2) . ?
O8 C9 1.231(3) . ?
N1 C10 1.327(3) . ?
N1 C21 1.353(3) . ?
N2 C19 1.322(3) . ?
N2 C20 1.358(3) . ?
C1 C2 1.527(2) . ?
C1 C6 1.528(2) . ?
C1 C5 1.541(3) . ?
C2 C7 1.514(3) . ?
C2 C3 1.537(2) . ?
C3 C8 1.525(2) . ?
C3 C4 1.575(2) . ?
C4 C9 1.515(3) . ?
C4 C5 1.544(2) . ?
C10 C11 1.401(4) . ?
C11 C12 1.340(5) . ?
C12 C13 1.394(5) . ?
C13 C21 1.419(3) . ?
C13 C14 1.430(4) . ?
C14 C15 1.335(5) . ?
C15 C16 1.440(4) . ?
C16 C17 1.395(5) . ?
C16 C20 1.408(3) . ?
C17 C18 1.351(5) . ?
C18 C19 1.414(4) . ?
C20 C21 1.431(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mn1 O6 87.90(6) 2_876 . ?
O5 Mn1 O3 167.95(6) 2_876 2_976 ?
O6 Mn1 O3 95.26(6) . 2_976 ?
O5 Mn1 O2 86.22(5) 2_876 1_565 ?
O6 Mn1 O2 173.84(6) . 1_565 ?
O3 Mn1 O2 90.88(6) 2_976 1_565 ?
O5 Mn1 O7 104.74(6) 2_876 . ?
O6 Mn1 O7 96.73(5) . . ?
O3 Mn1 O7 86.47(6) 2_976 . ?
O2 Mn1 O7 83.01(5) 1_565 . ?
O5 Mn1 O1W 92.21(6) 2_876 . ?
O6 Mn1 O1W 88.39(6) . . ?
O3 Mn1 O1W 76.30(6) 2_976 . ?
O2 Mn1 O1W 93.67(6) 1_565 . ?
O7 Mn1 O1W 162.42(6) . . ?
O4 Mn2 O1 92.41(6) 2_976 1_565 ?
O4 Mn2 O7 94.81(6) 2_976 . ?
O1 Mn2 O7 101.50(5) 1_565 . ?
O4 Mn2 N1 146.43(7) 2_976 . ?
O1 Mn2 N1 84.84(6) 1_565 . ?
O7 Mn2 N1 118.56(7) . . ?
O4 Mn2 N2 82.31(6) 2_976 . ?
O1 Mn2 N2 126.08(6) 1_565 . ?
O7 Mn2 N2 132.37(6) . . ?
N1 Mn2 N2 72.73(7) . . ?
O4 Mn2 O8 105.04(7) 2_976 . ?
O1 Mn2 O8 151.06(7) 1_565 . ?
O7 Mn2 O8 54.90(5) . . ?
N1 Mn2 O8 92.46(7) . . ?
N2 Mn2 O8 79.82(7) . . ?
C6 O1 Mn2 125.86(13) . 1_545 ?
C6 O2 Mn1 132.16(13) . 1_545 ?
C7 O3 Mn1 145.83(14) . 2_976 ?
C7 O4 Mn2 122.87(12) . 2_976 ?
C8 O5 Mn1 128.25(12) . 2_876 ?
C8 O6 Mn1 128.86(13) . . ?
C9 O7 Mn2 97.21(12) . . ?
C9 O7 Mn1 142.28(13) . . ?
Mn2 O7 Mn1 111.53(6) . . ?
C9 O8 Mn2 85.91(13) . . ?
C10 N1 C21 118.2(2) . . ?
C10 N1 Mn2 125.30(18) . . ?
C21 N1 Mn2 116.37(15) . . ?
C19 N2 C20 117.4(2) . . ?
C19 N2 Mn2 127.54(17) . . ?
C20 N2 Mn2 115.02(15) . . ?
C2 C1 C6 112.23(15) . . ?
C2 C1 C5 101.79(14) . . ?
C6 C1 C5 113.70(15) . . ?
C7 C2 C1 114.75(15) . . ?
C7 C2 C3 111.06(14) . . ?
C1 C2 C3 104.71(14) . . ?
C8 C3 C2 114.62(14) . . ?
C8 C3 C4 111.14(14) . . ?
C2 C3 C4 104.30(14) . . ?
C9 C4 C5 114.50(16) . . ?
C9 C4 C3 108.54(15) . . ?
C5 C4 C3 105.69(14) . . ?
C1 C5 C4 105.35(15) . . ?
O2 C6 O1 124.26(17) . . ?
O2 C6 C1 117.55(16) . . ?
O1 C6 C1 118.19(17) . . ?
O3 C7 O4 124.66(18) . . ?
O3 C7 C2 118.93(17) . . ?
O4 C7 C2 116.41(16) . . ?
O6 C8 O5 124.55(18) . . ?
O6 C8 C3 118.04(16) . . ?
O5 C8 C3 117.39(16) . . ?
O8 C9 O7 118.91(18) . . ?
O8 C9 C4 122.49(18) . . ?
O7 C9 C4 118.43(17) . . ?
N1 C10 C11 122.8(3) . . ?
C12 C11 C10 119.6(3) . . ?
C11 C12 C13 119.9(3) . . ?
C12 C13 C21 117.7(3) . . ?
C12 C13 C14 123.5(3) . . ?
C21 C13 C14 118.8(3) . . ?
C15 C14 C13 121.2(3) . . ?
C14 C15 C16 121.7(3) . . ?
C17 C16 C20 117.7(3) . . ?
C17 C16 C15 123.5(3) . . ?
C20 C16 C15 118.8(3) . . ?
C18 C17 C16 119.5(3) . . ?
C17 C18 C19 119.5(3) . . ?
N2 C19 C18 122.9(3) . . ?
N2 C20 C16 123.0(2) . . ?
N2 C20 C21 117.50(19) . . ?
C16 C20 C21 119.5(2) . . ?
N1 C21 C13 121.8(2) . . ?
N1 C21 C20 118.27(19) . . ?
C13 C21 C20 119.9(2) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.063

#============================================================
data_3
_database_code_depnum_ccdc_archive 'CCDC 775640'
#TrackingRef '- zhang.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H54 Mn4 N8 O21'
_chemical_formula_weight         1514.93

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'

_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                   8.9211(5)
_cell_length_b                   15.8053(8)
_cell_length_c                   21.9313(12)
_cell_angle_alpha                92.7640(10)
_cell_angle_beta                 91.5750(10)
_cell_angle_gamma                90.4070(10)
_cell_volume                     3087.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1808
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      19.01

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1548
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8783
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex CCD Diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16865
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.1183
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10723
_reflns_number_gt                6095
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SAINT (Bruker, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.0000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10723
_refine_ls_number_parameters     892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.1793
_refine_ls_wR_factor_gt          0.1429
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.63529(10) 0.76492(6) 0.20584(4) 0.0360(3) Uani 1 1 d . . .
Mn2 Mn 1.62011(11) 0.87432(6) 0.35240(4) 0.0365(3) Uani 1 1 d . . .
Mn3 Mn 0.82478(12) 1.20633(7) 0.14369(5) 0.0485(3) Uani 1 1 d . . .
Mn4 Mn 1.27062(15) 0.39747(7) 0.32239(5) 0.0629(4) Uani 1 1 d . . .
N1 N 1.5497(5) 0.7066(3) 0.1148(2) 0.0342(13) Uani 1 1 d . . .
N2 N 1.7471(6) 0.8373(3) 0.1308(2) 0.0401(14) Uani 1 1 d . . .
N3 N 1.7581(6) 0.9911(3) 0.3840(2) 0.0436(14) Uani 1 1 d . . .
N4 N 1.5961(6) 0.8905(3) 0.4529(2) 0.0405(14) Uani 1 1 d . . .
N5 N 0.9584(6) 1.3011(4) 0.0884(3) 0.0572(17) Uani 1 1 d . . .
N6 N 0.7772(6) 1.1758(4) 0.0425(3) 0.0522(16) Uani 1 1 d . . .
N7 N 1.2740(9) 0.3711(4) 0.4218(3) 0.0646(19) Uani 1 1 d . . .
N8 N 1.5031(9) 0.4340(4) 0.3597(3) 0.072(2) Uani 1 1 d . . .
O1 O 1.4766(5) 0.7674(3) 0.3472(2) 0.0482(13) Uani 1 1 d . . .
O2 O 1.4623(5) 0.7063(3) 0.2536(2) 0.0561(13) Uani 1 1 d . . .
O3 O 1.2727(6) 0.5028(3) 0.2634(3) 0.0787(18) Uani 1 1 d . . .
O4 O 1.1467(6) 0.5327(3) 0.3466(2) 0.0700(16) Uani 1 1 d . . .
O5 O 0.9228(6) 0.5487(3) 0.2139(3) 0.084(2) Uani 1 1 d . . .
O6 O 0.7811(5) 0.6603(3) 0.2117(2) 0.0562(14) Uani 1 1 d . . .
O7 O 0.8636(5) 0.8028(3) 0.3665(2) 0.0551(13) Uani 1 1 d . . .
O8 O 0.7658(5) 0.8344(3) 0.2780(2) 0.0476(12) Uani 1 1 d . . .
O9 O 1.4905(5) 0.8779(3) 0.2095(2) 0.0521(13) Uani 1 1 d . . .
O10 O 1.4841(5) 0.9499(3) 0.29925(19) 0.0500(13) Uani 1 1 d . . .
O11 O 1.7124(7) 1.1593(5) 0.2355(3) 0.114(3) Uani 1 1 d . . .
O12 O 1.6225(7) 1.1199(5) 0.1506(3) 0.105(2) Uani 1 1 d . . .
O13 O 1.3264(7) 1.2663(4) 0.3025(3) 0.106(2) Uani 1 1 d . . .
O14 O 1.4073(9) 1.3114(4) 0.2193(4) 0.130(3) Uani 1 1 d . . .
O15 O 1.0143(5) 1.2245(3) 0.2175(2) 0.0640(15) Uani 1 1 d . . .
O16 O 1.0133(6) 1.1160(3) 0.1530(2) 0.0640(15) Uani 1 1 d . . .
C1 C 1.2429(7) 0.7099(4) 0.3144(3) 0.0405(17) Uani 1 1 d . . .
H1A H 1.2310 0.6967 0.3572 0.049 Uiso 1 1 calc R . .
C2 C 1.1637(7) 0.6417(4) 0.2736(3) 0.0380(16) Uani 1 1 d . . .
H2A H 1.1967 0.6452 0.2316 0.046 Uiso 1 1 calc R . .
C3 C 0.9981(7) 0.6676(4) 0.2774(3) 0.0383(16) Uani 1 1 d . . .
H3A H 0.9643 0.6533 0.3179 0.046 Uiso 1 1 calc R . .
C4 C 0.9995(7) 0.7635(4) 0.2758(3) 0.0427(17) Uani 1 1 d . . .
H4A H 0.9910 0.7791 0.2331 0.051 Uiso 1 1 calc R . .
C5 C 1.1551(7) 0.7903(5) 0.3014(4) 0.064(2) Uani 1 1 d . . .
H5A H 1.2071 0.8230 0.2721 0.077 Uiso 1 1 calc R . .
H5B H 1.1457 0.8251 0.3388 0.077 Uiso 1 1 calc R . .
C6 C 1.4079(7) 0.7276(4) 0.3037(3) 0.0340(15) Uani 1 1 d . . .
C7 C 1.1957(9) 0.5536(5) 0.2962(4) 0.056(2) Uani 1 1 d . . .
C8 C 0.8931(8) 0.6218(5) 0.2301(3) 0.0450(18) Uani 1 1 d . . .
C9 C 0.8699(7) 0.8019(4) 0.3101(3) 0.0403(16) Uani 1 1 d . . .
C10 C 1.3960(8) 1.0184(4) 0.2125(3) 0.0434(17) Uani 1 1 d . . .
H6A H 1.4091 1.0110 0.1683 0.052 Uiso 1 1 calc R . .
C11 C 1.4663(7) 1.1042(4) 0.2346(3) 0.0399(16) Uani 1 1 d . . .
H7A H 1.4826 1.1052 0.2790 0.048 Uiso 1 1 calc R . .
C12 C 1.3423(7) 1.1669(4) 0.2189(3) 0.0412(17) Uani 1 1 d . . .
H8A H 1.3410 1.1728 0.1746 0.049 Uiso 1 1 calc R . .
C13 C 1.1980(7) 1.1201(4) 0.2345(3) 0.0491(19) Uani 1 1 d . . .
H9A H 1.1805 1.1309 0.2781 0.059 Uiso 1 1 calc R . .
C14 C 1.2296(8) 1.0273(5) 0.2239(4) 0.075(3) Uani 1 1 d . . .
H10A H 1.1713 1.0043 0.1889 0.090 Uiso 1 1 calc R . .
H10B H 1.2030 0.9966 0.2593 0.090 Uiso 1 1 calc R . .
C15 C 1.4644(7) 0.9426(4) 0.2425(3) 0.0382(16) Uani 1 1 d . . .
C16 C 1.6103(9) 1.1264(5) 0.2051(4) 0.058(2) Uani 1 1 d . . .
C17 C 1.3611(8) 1.2546(5) 0.2491(4) 0.055(2) Uani 1 1 d . . .
C18 C 1.0674(7) 1.1546(5) 0.1991(4) 0.0476(18) Uani 1 1 d . . .
C19 C 1.8386(8) 0.9025(5) 0.1384(3) 0.055(2) Uani 1 1 d . . .
H11A H 1.8642 0.9218 0.1780 0.066 Uiso 1 1 calc R . .
C20 C 1.8999(8) 0.9446(5) 0.0900(4) 0.056(2) Uani 1 1 d . . .
H12A H 1.9634 0.9911 0.0976 0.067 Uiso 1 1 calc R . .
C21 C 1.8648(8) 0.9165(5) 0.0322(4) 0.054(2) Uani 1 1 d . . .
H13A H 1.9062 0.9429 -0.0005 0.065 Uiso 1 1 calc R . .
C22 C 1.7667(7) 0.8482(4) 0.0215(3) 0.0425(17) Uani 1 1 d . . .
C23 C 1.7103(7) 0.8093(4) 0.0722(3) 0.0367(15) Uani 1 1 d . . .
C24 C 1.7241(8) 0.8137(5) -0.0380(3) 0.056(2) Uani 1 1 d . . .
H14A H 1.7635 0.8377 -0.0721 0.067 Uiso 1 1 calc R . .
C25 C 1.6302(8) 0.7484(5) -0.0461(3) 0.056(2) Uani 1 1 d . . .
H15A H 1.6034 0.7288 -0.0856 0.067 Uiso 1 1 calc R . .
C26 C 1.5691(7) 0.7075(4) 0.0046(3) 0.0411(17) Uani 1 1 d . . .
C27 C 1.6073(7) 0.7388(4) 0.0642(3) 0.0343(15) Uani 1 1 d . . .
C28 C 1.4721(8) 0.6382(5) -0.0011(3) 0.053(2) Uani 1 1 d . . .
H16A H 1.4432 0.6156 -0.0396 0.064 Uiso 1 1 calc R . .
C29 C 1.4195(8) 0.6035(4) 0.0501(4) 0.054(2) Uani 1 1 d . . .
H17A H 1.3575 0.5559 0.0468 0.065 Uiso 1 1 calc R . .
C30 C 1.4593(8) 0.6400(4) 0.1069(3) 0.052(2) Uani 1 1 d . . .
H18A H 1.4205 0.6165 0.1413 0.062 Uiso 1 1 calc R . .
C31 C 1.8319(8) 1.0424(5) 0.3497(4) 0.062(2) Uani 1 1 d . . .
H19A H 1.8251 1.0325 0.3075 0.074 Uiso 1 1 calc R . .
C32 C 1.9204(10) 1.1116(6) 0.3730(5) 0.085(3) Uani 1 1 d . . .
H20A H 1.9674 1.1480 0.3473 0.102 Uiso 1 1 calc R . .
C33 C 1.9339(10) 1.1226(6) 0.4347(5) 0.083(3) Uani 1 1 d . . .
H21A H 1.9949 1.1662 0.4514 0.099 Uiso 1 1 calc R . .
C34 C 1.8596(9) 1.0710(5) 0.4734(4) 0.065(2) Uani 1 1 d . . .
C35 C 1.7701(8) 1.0047(4) 0.4449(3) 0.0474(18) Uani 1 1 d . . .
C36 C 1.8634(11) 1.0811(6) 0.5381(4) 0.085(3) Uani 1 1 d . . .
H22A H 1.9218 1.1243 0.5570 0.102 Uiso 1 1 calc R . .
C37 C 1.7862(11) 1.0308(6) 0.5720(4) 0.078(3) Uani 1 1 d . . .
H23A H 1.7929 1.0392 0.6143 0.094 Uiso 1 1 calc R . .
C38 C 1.6930(10) 0.9640(5) 0.5463(4) 0.063(2) Uani 1 1 d . . .
C39 C 1.6844(8) 0.9514(4) 0.4817(3) 0.0446(18) Uani 1 1 d . . .
C40 C 1.6052(11) 0.9094(6) 0.5786(4) 0.076(3) Uani 1 1 d . . .
H24A H 1.6088 0.9145 0.6211 0.091 Uiso 1 1 calc R . .
C41 C 1.5152(10) 0.8493(5) 0.5509(4) 0.068(2) Uani 1 1 d . . .
H25A H 1.4565 0.8138 0.5732 0.081 Uiso 1 1 calc R . .
C42 C 1.5141(8) 0.8426(4) 0.4865(4) 0.055(2) Uani 1 1 d . . .
H26A H 1.4517 0.8020 0.4668 0.066 Uiso 1 1 calc R . .
C43 C 1.0445(9) 1.3642(6) 0.1122(4) 0.074(3) Uani 1 1 d . . .
H27A H 1.0562 1.3708 0.1545 0.088 Uiso 1 1 calc R . .
C44 C 1.1176(10) 1.4208(6) 0.0760(5) 0.093(3) Uani 1 1 d . . .
H28A H 1.1767 1.4644 0.0938 0.112 Uiso 1 1 calc R . .
C45 C 1.1016(10) 1.4114(6) 0.0148(5) 0.082(3) Uani 1 1 d . . .
H29A H 1.1528 1.4479 -0.0095 0.098 Uiso 1 1 calc R . .
C46 C 1.0108(9) 1.3487(6) -0.0123(4) 0.066(2) Uani 1 1 d . . .
C47 C 0.9387(8) 1.2943(5) 0.0271(3) 0.053(2) Uani 1 1 d . . .
C48 C 0.9870(12) 1.3356(7) -0.0755(5) 0.092(3) Uani 1 1 d . . .
H30A H 1.0351 1.3710 -0.1016 0.110 Uiso 1 1 calc R . .
C49 C 0.8972(12) 1.2739(7) -0.0992(4) 0.084(3) Uani 1 1 d . . .
H31A H 0.8836 1.2676 -0.1414 0.100 Uiso 1 1 calc R . .
C50 C 0.8202(10) 1.2163(6) -0.0606(4) 0.066(2) Uani 1 1 d . . .
C51 C 0.8443(8) 1.2270(5) 0.0027(3) 0.0509(19) Uani 1 1 d . . .
C52 C 0.7245(11) 1.1513(7) -0.0827(4) 0.084(3) Uani 1 1 d . . .
H32A H 0.7065 1.1427 -0.1246 0.101 Uiso 1 1 calc R . .
C53 C 0.6575(10) 1.1004(6) -0.0433(4) 0.078(3) Uani 1 1 d . . .
H33A H 0.5923 1.0574 -0.0577 0.094 Uiso 1 1 calc R . .
C54 C 0.6879(8) 1.1136(5) 0.0192(4) 0.060(2) Uani 1 1 d . . .
H34A H 0.6438 1.0774 0.0458 0.073 Uiso 1 1 calc R . .
C55 C 1.1603(12) 0.3421(5) 0.4526(5) 0.087(3) Uani 1 1 d . . .
H35A H 1.0684 0.3330 0.4321 0.104 Uiso 1 1 calc R . .
C56 C 1.1724(15) 0.3242(6) 0.5161(5) 0.100(4) Uani 1 1 d . . .
H36A H 1.0910 0.3042 0.5369 0.119 Uiso 1 1 calc R . .
C57 C 1.3106(17) 0.3382(6) 0.5446(5) 0.103(4) Uani 1 1 d . . .
H37A H 1.3227 0.3266 0.5857 0.124 Uiso 1 1 calc R . .
C58 C 1.4327(14) 0.3691(6) 0.5138(4) 0.086(3) Uani 1 1 d . . .
C59 C 1.4100(11) 0.3845(5) 0.4515(4) 0.063(2) Uani 1 1 d . . .
C60 C 1.5755(17) 0.3845(6) 0.5422(5) 0.110(5) Uani 1 1 d . . .
H38A H 1.5904 0.3745 0.5834 0.132 Uiso 1 1 calc R . .
C61 C 1.6910(15) 0.4137(7) 0.5097(6) 0.108(4) Uani 1 1 d . . .
H39A H 1.7841 0.4227 0.5291 0.130 Uiso 1 1 calc R . .
C62 C 1.6733(13) 0.4309(6) 0.4468(6) 0.088(3) Uani 1 1 d . . .
C63 C 1.5310(11) 0.4167(5) 0.4174(4) 0.069(2) Uani 1 1 d . . .
C64 C 1.7856(14) 0.4642(7) 0.4127(7) 0.115(5) Uani 1 1 d . . .
H40A H 1.8799 0.4750 0.4306 0.138 Uiso 1 1 calc R . .
C65 C 1.7591(13) 0.4816(6) 0.3523(7) 0.106(4) Uani 1 1 d . . .
H41A H 1.8343 0.5032 0.3288 0.128 Uiso 1 1 calc R . .
C66 C 1.6144(13) 0.4654(6) 0.3279(5) 0.095(3) Uani 1 1 d . . .
H42A H 1.5948 0.4772 0.2874 0.114 Uiso 1 1 calc R . .
O1W O 1.0447(7) 0.3525(5) 0.3016(4) 0.152(4) Uani 1 1 d . . .
H43A H 0.9620 0.3764 0.2935 0.183 Uiso 1 1 d R . .
H44A H 1.0408 0.3027 0.2851 0.183 Uiso 1 1 d R . .
O2W O 0.6932(7) 1.3152(4) 0.1632(3) 0.107(2) Uani 1 1 d . . .
H45A H 0.6691 1.3453 0.1945 0.129 Uiso 1 1 d R . .
H46A H 0.6410 1.3313 0.1329 0.129 Uiso 1 1 d R . .
O3W O 0.7233(6) 0.4746(3) 0.1300(3) 0.0839(18) Uani 1 1 d . . .
H47A H 0.8141 0.4801 0.1201 0.101 Uiso 1 1 d R . .
H48A H 0.6814 0.5224 0.1272 0.101 Uiso 1 1 d R . .
O4W O 0.4207(7) 0.4612(4) 0.1624(3) 0.107(2) Uani 1 1 d . . .
H49A H 0.3770 0.4990 0.1841 0.128 Uiso 1 1 d R . .
H50A H 0.3727 0.4149 0.1652 0.128 Uiso 1 1 d R . .
O5W O 1.3068(12) 0.7392(6) 0.6593(4) 0.209(5) Uani 1 1 d . . .
H51A H 1.3082 0.7620 0.6977 0.250 Uiso 1 1 d R . .
H52A H 1.2546 0.6912 0.6500 0.250 Uiso 1 1 d R . .

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 0.0344(6) 0.0390(6) 0.0340(6) -0.0046(5) -0.0009(5) 0.0012(5)
Mn2 0.0404(6) 0.0359(6) 0.0326(5) -0.0033(4) -0.0006(5) 0.0018(5)
Mn3 0.0412(6) 0.0571(8) 0.0476(7) 0.0070(6) 0.0008(5) 0.0027(5)
Mn4 0.0876(10) 0.0428(7) 0.0574(8) 0.0028(6) -0.0182(7) 0.0027(7)
N1 0.041(3) 0.029(3) 0.033(3) 0.002(2) 0.000(3) 0.001(3)
N2 0.037(3) 0.034(3) 0.049(3) -0.004(3) -0.002(3) -0.003(3)
N3 0.046(3) 0.044(4) 0.041(3) -0.005(3) 0.005(3) 0.000(3)
N4 0.048(4) 0.034(3) 0.040(3) -0.001(3) 0.005(3) 0.003(3)
N5 0.047(4) 0.055(4) 0.070(5) 0.005(4) 0.003(3) -0.004(3)
N6 0.051(4) 0.055(4) 0.051(4) 0.008(3) -0.006(3) 0.001(3)
N7 0.090(5) 0.038(4) 0.066(5) 0.006(3) -0.003(4) 0.007(4)
N8 0.090(6) 0.051(4) 0.075(5) 0.000(4) -0.002(5) -0.003(4)
O1 0.045(3) 0.048(3) 0.052(3) 0.004(2) -0.012(2) -0.018(2)
O2 0.047(3) 0.058(3) 0.063(3) -0.007(3) 0.021(3) -0.008(2)
O3 0.090(4) 0.048(4) 0.100(5) 0.009(3) 0.015(4) 0.035(3)
O4 0.096(4) 0.050(3) 0.066(4) 0.019(3) -0.003(3) 0.006(3)
O5 0.062(4) 0.044(3) 0.139(6) -0.036(3) -0.033(4) 0.009(3)
O6 0.046(3) 0.048(3) 0.072(4) -0.008(3) -0.020(3) 0.007(3)
O7 0.065(3) 0.060(3) 0.040(3) 0.001(3) 0.001(3) 0.016(3)
O8 0.042(3) 0.050(3) 0.049(3) -0.007(2) -0.012(2) 0.005(2)
O9 0.056(3) 0.044(3) 0.054(3) -0.009(2) -0.006(3) 0.019(2)
O10 0.068(3) 0.047(3) 0.036(3) 0.005(2) -0.002(2) 0.015(2)
O11 0.061(4) 0.142(7) 0.139(6) 0.004(5) 0.010(4) -0.032(4)
O12 0.091(5) 0.149(7) 0.078(5) 0.025(5) 0.037(4) 0.005(4)
O13 0.106(5) 0.108(6) 0.099(5) -0.057(4) 0.025(4) -0.012(4)
O14 0.155(7) 0.047(4) 0.189(8) 0.037(5) -0.024(6) -0.015(4)
O15 0.057(3) 0.059(4) 0.074(4) -0.013(3) -0.016(3) 0.004(3)
O16 0.062(3) 0.064(4) 0.064(3) -0.012(3) -0.019(3) 0.013(3)
C1 0.033(4) 0.047(4) 0.042(4) 0.008(3) -0.004(3) -0.005(3)
C2 0.038(4) 0.034(4) 0.043(4) 0.008(3) -0.004(3) 0.002(3)
C3 0.035(4) 0.028(4) 0.051(4) 0.004(3) -0.005(3) -0.006(3)
C4 0.033(4) 0.044(4) 0.050(4) -0.005(3) 0.002(3) -0.001(3)
C5 0.030(4) 0.054(5) 0.106(7) -0.019(5) -0.003(4) 0.004(4)
C6 0.029(4) 0.030(4) 0.045(4) 0.009(3) 0.000(3) 0.002(3)
C7 0.058(5) 0.041(5) 0.069(6) 0.005(4) -0.017(5) 0.001(4)
C8 0.042(4) 0.036(4) 0.056(5) -0.004(4) 0.000(4) -0.006(4)
C9 0.031(4) 0.039(4) 0.050(4) -0.005(3) 0.000(3) -0.005(3)
C10 0.061(5) 0.030(4) 0.039(4) 0.004(3) -0.006(4) 0.004(3)
C11 0.044(4) 0.037(4) 0.040(4) 0.008(3) -0.002(3) -0.003(3)
C12 0.040(4) 0.029(4) 0.057(4) 0.014(3) 0.007(3) 0.001(3)
C13 0.046(4) 0.048(5) 0.055(5) 0.017(4) -0.003(4) 0.000(4)
C14 0.055(5) 0.048(5) 0.122(8) 0.032(5) -0.038(5) -0.002(4)
C15 0.039(4) 0.034(4) 0.041(4) 0.004(3) -0.001(3) 0.006(3)
C16 0.045(5) 0.069(6) 0.061(5) 0.014(5) -0.002(4) -0.007(4)
C17 0.037(4) 0.040(5) 0.087(6) -0.007(5) -0.001(4) -0.002(4)
C18 0.034(4) 0.045(5) 0.064(5) 0.003(4) 0.000(4) 0.000(4)
C19 0.059(5) 0.051(5) 0.054(5) -0.010(4) 0.001(4) -0.008(4)
C20 0.060(5) 0.041(5) 0.066(5) 0.008(4) 0.001(4) -0.013(4)
C21 0.054(5) 0.050(5) 0.061(5) 0.016(4) 0.009(4) -0.009(4)
C22 0.045(4) 0.045(4) 0.039(4) 0.008(3) 0.007(3) 0.005(3)
C23 0.040(4) 0.032(4) 0.037(4) -0.003(3) 0.000(3) 0.001(3)
C24 0.059(5) 0.070(6) 0.040(4) 0.007(4) 0.005(4) 0.000(4)
C25 0.064(5) 0.072(6) 0.032(4) -0.004(4) -0.005(4) 0.004(5)
C26 0.044(4) 0.047(4) 0.032(4) -0.003(3) -0.002(3) 0.003(3)
C27 0.037(4) 0.035(4) 0.031(4) -0.001(3) -0.001(3) 0.005(3)
C28 0.059(5) 0.054(5) 0.044(4) -0.016(4) -0.009(4) 0.000(4)
C29 0.052(5) 0.040(4) 0.069(5) -0.008(4) -0.010(4) -0.013(4)
C30 0.060(5) 0.039(4) 0.056(5) 0.002(4) 0.000(4) -0.013(4)
C31 0.053(5) 0.067(6) 0.065(5) 0.001(5) 0.011(4) -0.012(4)
C32 0.079(7) 0.072(7) 0.103(8) 0.007(6) 0.014(6) -0.022(5)
C33 0.065(6) 0.079(7) 0.101(8) -0.008(6) -0.001(6) -0.025(5)
C34 0.063(6) 0.056(5) 0.074(6) -0.018(5) -0.012(5) 0.000(4)
C35 0.046(4) 0.047(5) 0.048(4) -0.014(4) 0.003(4) 0.006(4)
C36 0.098(8) 0.078(7) 0.074(7) -0.033(6) -0.019(6) -0.011(6)
C37 0.100(8) 0.082(7) 0.049(5) -0.027(5) -0.019(5) 0.010(6)
C38 0.075(6) 0.064(6) 0.048(5) -0.013(4) -0.004(5) 0.017(5)
C39 0.046(4) 0.046(4) 0.040(4) -0.014(3) 0.000(4) 0.014(4)
C40 0.101(8) 0.090(7) 0.036(5) -0.006(5) 0.006(5) 0.028(6)
C41 0.092(7) 0.066(6) 0.046(5) 0.006(4) 0.017(5) 0.021(5)
C42 0.058(5) 0.037(4) 0.069(5) 0.006(4) 0.005(4) 0.010(4)
C43 0.064(6) 0.071(6) 0.085(7) 0.006(5) -0.006(5) -0.012(5)
C44 0.075(7) 0.081(8) 0.124(9) 0.026(7) -0.001(7) -0.014(6)
C45 0.052(6) 0.072(7) 0.125(9) 0.043(7) 0.016(6) -0.001(5)
C46 0.053(5) 0.067(6) 0.081(7) 0.026(5) 0.024(5) 0.023(5)
C47 0.041(4) 0.070(6) 0.050(5) 0.013(4) 0.009(4) 0.010(4)
C48 0.100(9) 0.101(9) 0.080(8) 0.036(7) 0.029(6) 0.029(7)
C49 0.111(9) 0.104(8) 0.040(5) 0.029(6) 0.026(5) 0.065(7)
C50 0.085(7) 0.068(6) 0.046(5) 0.004(5) -0.003(5) 0.037(5)
C51 0.045(4) 0.060(5) 0.049(5) 0.008(4) 0.011(4) 0.021(4)
C52 0.089(8) 0.108(9) 0.053(6) -0.009(6) -0.013(6) 0.058(7)
C53 0.072(6) 0.091(8) 0.067(6) -0.031(5) -0.022(5) 0.020(5)
C54 0.060(5) 0.052(5) 0.069(6) 0.000(4) -0.006(5) 0.011(4)
C55 0.114(8) 0.052(6) 0.095(8) 0.009(5) 0.016(7) 0.013(6)
C56 0.155(11) 0.067(7) 0.080(8) 0.019(6) 0.027(8) 0.023(7)
C57 0.185(13) 0.058(7) 0.068(7) 0.011(6) 0.018(9) 0.021(8)
C58 0.145(10) 0.040(5) 0.071(7) 0.000(5) -0.013(7) 0.023(6)
C59 0.101(7) 0.039(5) 0.049(5) -0.001(4) -0.012(5) 0.022(5)
C60 0.194(14) 0.051(7) 0.079(8) -0.014(6) -0.071(9) 0.028(8)
C61 0.133(11) 0.058(7) 0.130(12) 0.001(7) -0.063(9) 0.014(7)
C62 0.095(8) 0.044(6) 0.123(10) -0.007(6) -0.045(8) 0.015(5)
C63 0.089(7) 0.042(5) 0.074(6) -0.002(5) -0.014(6) 0.019(5)
C64 0.095(9) 0.069(8) 0.175(14) -0.015(9) -0.045(10) 0.013(7)
C65 0.082(8) 0.064(7) 0.172(13) -0.005(8) 0.010(8) -0.005(6)
C66 0.098(8) 0.077(7) 0.110(9) 0.003(6) -0.004(7) -0.006(6)
O1W 0.076(5) 0.174(8) 0.192(8) -0.128(6) -0.031(5) 0.027(5)
O2W 0.122(5) 0.074(4) 0.130(6) 0.015(4) 0.049(5) 0.035(4)
O3W 0.075(4) 0.054(4) 0.120(5) -0.015(3) -0.009(4) 0.003(3)
O4W 0.122(5) 0.095(5) 0.106(5) 0.010(4) 0.029(4) -0.012(4)
O5W 0.272(12) 0.166(9) 0.180(9) -0.053(7) -0.036(9) 0.059(8)

_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 O6 2.118(5) 1_655 ?
Mn1 O2 2.121(5) . ?
Mn1 O8 2.186(4) 1_655 ?
Mn1 O9 2.211(5) . ?
Mn1 N1 2.269(5) . ?
Mn1 N2 2.295(5) . ?
Mn2 O10 2.082(4) . ?
Mn2 O1 2.110(4) . ?
Mn2 O8 2.186(5) 1_655 ?
Mn2 N4 2.222(5) . ?
Mn2 N3 2.280(5) . ?
Mn2 O7 2.474(5) 1_655 ?
Mn3 O2W 2.122(6) . ?
Mn3 O16 2.226(5) . ?
Mn3 O12 2.268(7) 1_455 ?
Mn3 N6 2.277(6) . ?
Mn3 O15 2.315(5) . ?
Mn3 N5 2.316(6) . ?
Mn3 O11 2.421(7) 1_455 ?
Mn3 C18 2.609(7) . ?
Mn4 O3 2.157(5) . ?
Mn4 O1W 2.161(6) . ?
Mn4 O13 2.162(7) 1_545 ?
Mn4 N7 2.238(7) . ?
Mn4 N8 2.269(7) . ?
Mn4 O4 2.456(6) . ?
N1 C30 1.324(7) . ?
N1 C27 1.355(7) . ?
N2 C19 1.311(8) . ?
N2 C23 1.369(7) . ?
N3 C31 1.318(8) . ?
N3 C35 1.343(8) . ?
N4 C42 1.315(8) . ?
N4 C39 1.360(8) . ?
N5 C43 1.331(9) . ?
N5 C47 1.350(9) . ?
N6 C54 1.335(8) . ?
N6 C51 1.365(8) . ?
N7 C55 1.326(10) . ?
N7 C59 1.371(9) . ?
N8 C63 1.324(10) . ?
N8 C66 1.336(11) . ?
O1 C6 1.260(7) . ?
O2 C6 1.245(7) . ?
O3 C7 1.270(9) . ?
O4 C7 1.258(9) . ?
O5 C8 1.225(8) . ?
O6 C8 1.241(7) . ?
O6 Mn1 2.118(5) 1_455 ?
O7 C9 1.241(7) . ?
O7 Mn2 2.474(5) 1_455 ?
O8 C9 1.276(7) . ?
O8 Mn1 2.186(4) 1_455 ?
O8 Mn2 2.186(5) 1_455 ?
O9 C15 1.250(7) . ?
O10 C15 1.251(7) . ?
O11 C16 1.214(8) . ?
O11 Mn3 2.421(7) 1_655 ?
O12 C16 1.203(9) . ?
O12 Mn3 2.268(7) 1_655 ?
O13 C17 1.226(9) . ?
O13 Mn4 2.162(7) 1_565 ?
O14 C17 1.211(9) . ?
O15 C18 1.258(8) . ?
O16 C18 1.239(8) . ?
C1 C6 1.523(8) . ?
C1 C2 1.524(8) . ?
C1 C5 1.532(9) . ?
C2 C7 1.527(9) . ?
C2 C3 1.539(8) . ?
C3 C4 1.518(8) . ?
C3 C8 1.531(8) . ?
C4 C9 1.511(9) . ?
C4 C5 1.533(8) . ?
C10 C14 1.518(10) . ?
C10 C15 1.519(8) . ?
C10 C11 1.542(8) . ?
C11 C16 1.501(10) . ?
C11 C12 1.534(8) . ?
C12 C17 1.513(9) . ?
C12 C13 1.536(8) . ?
C13 C18 1.503(9) . ?
C13 C14 1.504(10) . ?
C19 C20 1.401(9) . ?
C20 C21 1.351(9) . ?
C21 C22 1.392(9) . ?
C22 C23 1.400(8) . ?
C22 C24 1.430(9) . ?
C23 C27 1.440(8) . ?
C24 C25 1.326(9) . ?
C25 C26 1.432(9) . ?
C26 C28 1.390(9) . ?
C26 C27 1.407(8) . ?
C28 C29 1.366(9) . ?
C29 C30 1.383(9) . ?
C31 C32 1.412(11) . ?
C32 C33 1.357(11) . ?
C33 C34 1.386(11) . ?
C34 C36 1.418(11) . ?
C34 C35 1.423(9) . ?
C35 C39 1.428(9) . ?
C36 C37 1.320(11) . ?
C37 C38 1.424(11) . ?
C38 C40 1.393(11) . ?
C38 C39 1.421(9) . ?
C40 C41 1.351(11) . ?
C41 C42 1.409(10) . ?
C43 C44 1.395(11) . ?
C44 C45 1.345(12) . ?
C45 C46 1.378(12) . ?
C46 C48 1.400(12) . ?
C46 C47 1.413(10) . ?
C47 C51 1.427(10) . ?
C48 C49 1.336(12) . ?
C49 C50 1.453(12) . ?
C50 C52 1.392(12) . ?
C50 C51 1.401(10) . ?
C52 C53 1.356(12) . ?
C53 C54 1.395(10) . ?
C55 C56 1.436(12) . ?
C56 C57 1.379(13) . ?
C57 C58 1.396(13) . ?
C58 C59 1.410(11) . ?
C58 C60 1.417(14) . ?
C59 C63 1.433(11) . ?
C60 C61 1.360(15) . ?
C61 C62 1.424(14) . ?
C62 C64 1.382(15) . ?
C62 C63 1.420(11) . ?
C64 C65 1.380(14) . ?
C65 C66 1.401(12) . ?

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
O6 Mn1 O2 93.76(19) 1_655 . ?
O6 Mn1 O8 90.47(17) 1_655 1_655 ?
O2 Mn1 O8 103.58(18) . 1_655 ?
O6 Mn1 O9 174.10(18) 1_655 . ?
O2 Mn1 O9 85.25(19) . . ?
O8 Mn1 O9 84.12(17) 1_655 . ?
O6 Mn1 N1 87.64(18) 1_655 . ?
O2 Mn1 N1 92.15(19) . . ?
O8 Mn1 N1 164.25(18) 1_655 . ?
O9 Mn1 N1 98.21(17) . . ?
O6 Mn1 N2 100.50(19) 1_655 . ?
O2 Mn1 N2 158.63(18) . . ?
O8 Mn1 N2 92.21(18) 1_655 . ?
O9 Mn1 N2 82.11(18) . . ?
N1 Mn1 N2 72.80(18) . . ?
O10 Mn2 O1 96.15(18) . . ?
O10 Mn2 O8 95.02(17) . 1_655 ?
O1 Mn2 O8 97.41(18) . 1_655 ?
O10 Mn2 N4 116.23(19) . . ?
O1 Mn2 N4 91.83(19) . . ?
O8 Mn2 N4 146.26(18) 1_655 . ?
O10 Mn2 N3 89.59(19) . . ?
O1 Mn2 N3 165.01(19) . . ?
O8 Mn2 N3 95.87(18) 1_655 . ?
N4 Mn2 N3 73.2(2) . . ?
O10 Mn2 O7 148.15(18) . 1_655 ?
O1 Mn2 O7 99.43(17) . 1_655 ?
O8 Mn2 O7 55.60(15) 1_655 1_655 ?
N4 Mn2 O7 90.93(18) . 1_655 ?
N3 Mn2 O7 82.41(18) . 1_655 ?
O2W Mn3 O16 157.9(2) . . ?
O2W Mn3 O12 91.4(3) . 1_455 ?
O16 Mn3 O12 101.7(2) . 1_455 ?
O2W Mn3 N6 103.8(2) . . ?
O16 Mn3 N6 95.9(2) . . ?
O12 Mn3 N6 80.8(2) 1_455 . ?
O2W Mn3 O15 100.8(2) . . ?
O16 Mn3 O15 57.05(18) . . ?
O12 Mn3 O15 124.8(2) 1_455 . ?
N6 Mn3 O15 143.8(2) . . ?
O2W Mn3 N5 82.1(2) . . ?
O16 Mn3 N5 94.9(2) . . ?
O12 Mn3 N5 149.1(2) 1_455 . ?
N6 Mn3 N5 71.6(2) . . ?
O15 Mn3 N5 86.1(2) . . ?
O2W Mn3 O11 82.3(2) . 1_455 ?
O16 Mn3 O11 91.6(2) . 1_455 ?
O12 Mn3 O11 52.4(2) 1_455 1_455 ?
N6 Mn3 O11 133.1(2) . 1_455 ?
O15 Mn3 O11 76.1(2) . 1_455 ?
N5 Mn3 O11 153.6(2) . 1_455 ?
O2W Mn3 C18 129.6(3) . . ?
O16 Mn3 C18 28.31(19) . . ?
O12 Mn3 C18 114.5(2) 1_455 . ?
N6 Mn3 C18 121.8(2) . . ?
O15 Mn3 C18 28.82(19) . . ?
N5 Mn3 C18 92.2(2) . . ?
O11 Mn3 C18 81.6(2) 1_455 . ?
O3 Mn4 O1W 98.5(3) . . ?
O3 Mn4 O13 129.4(3) . 1_545 ?
O1W Mn4 O13 83.1(3) . 1_545 ?
O3 Mn4 N7 140.3(2) . . ?
O1W Mn4 N7 96.9(3) . . ?
O13 Mn4 N7 88.7(3) 1_545 . ?
O3 Mn4 N8 90.5(2) . . ?
O1W Mn4 N8 170.1(3) . . ?
O13 Mn4 N8 94.5(3) 1_545 . ?
N7 Mn4 N8 73.5(3) . . ?
O3 Mn4 O4 56.63(19) . . ?
O1W Mn4 O4 83.8(2) . . ?
O13 Mn4 O4 166.4(2) 1_545 . ?
N7 Mn4 O4 89.1(2) . . ?
N8 Mn4 O4 97.8(2) . . ?
C30 N1 C27 117.4(6) . . ?
C30 N1 Mn1 126.0(4) . . ?
C27 N1 Mn1 116.3(4) . . ?
C19 N2 C23 117.6(6) . . ?
C19 N2 Mn1 127.0(5) . . ?
C23 N2 Mn1 115.3(4) . . ?
C31 N3 C35 118.0(6) . . ?
C31 N3 Mn2 127.3(5) . . ?
C35 N3 Mn2 114.7(5) . . ?
C42 N4 C39 118.1(6) . . ?
C42 N4 Mn2 125.8(5) . . ?
C39 N4 Mn2 115.9(4) . . ?
C43 N5 C47 118.1(7) . . ?
C43 N5 Mn3 125.4(6) . . ?
C47 N5 Mn3 116.4(5) . . ?
C54 N6 C51 117.8(7) . . ?
C54 N6 Mn3 125.6(5) . . ?
C51 N6 Mn3 116.6(5) . . ?
C55 N7 C59 118.9(8) . . ?
C55 N7 Mn4 126.2(6) . . ?
C59 N7 Mn4 114.8(6) . . ?
C63 N8 C66 118.3(9) . . ?
C63 N8 Mn4 115.5(7) . . ?
C66 N8 Mn4 126.0(7) . . ?
C6 O1 Mn2 133.4(4) . . ?
C6 O2 Mn1 129.5(4) . . ?
C7 O3 Mn4 97.8(5) . . ?
C7 O4 Mn4 84.3(5) . . ?
C8 O6 Mn1 155.5(5) . 1_455 ?
C9 O7 Mn2 85.6(4) . 1_455 ?
C9 O8 Mn1 124.1(4) . 1_455 ?
C9 O8 Mn2 98.0(4) . 1_455 ?
Mn1 O8 Mn2 110.01(19) 1_455 1_455 ?
C15 O9 Mn1 141.3(4) . . ?
C15 O10 Mn2 126.3(4) . . ?
C16 O11 Mn3 90.1(6) . 1_655 ?
C16 O12 Mn3 97.9(6) . 1_655 ?
C17 O13 Mn4 111.1(6) . 1_565 ?
C18 O15 Mn3 88.7(4) . . ?
C18 O16 Mn3 93.3(4) . . ?
C6 C1 C2 117.9(6) . . ?
C6 C1 C5 107.9(5) . . ?
C2 C1 C5 103.5(5) . . ?
C1 C2 C7 111.0(5) . . ?
C1 C2 C3 102.5(5) . . ?
C7 C2 C3 113.8(5) . . ?
C4 C3 C8 115.1(5) . . ?
C4 C3 C2 105.1(5) . . ?
C8 C3 C2 114.6(6) . . ?
C9 C4 C3 111.3(5) . . ?
C9 C4 C5 114.7(6) . . ?
C3 C4 C5 104.6(5) . . ?
C1 C5 C4 108.0(6) . . ?
O2 C6 O1 125.4(6) . . ?
O2 C6 C1 119.7(6) . . ?
O1 C6 C1 114.8(6) . . ?
O4 C7 O3 121.3(7) . . ?
O4 C7 C2 119.9(8) . . ?
O3 C7 C2 118.8(7) . . ?
O5 C8 O6 124.1(7) . . ?
O5 C8 C3 117.9(6) . . ?
O6 C8 C3 118.0(6) . . ?
O7 C9 O8 120.8(6) . . ?
O7 C9 C4 122.6(6) . . ?
O8 C9 C4 116.6(6) . . ?
C14 C10 C15 112.7(6) . . ?
C14 C10 C11 105.1(6) . . ?
C15 C10 C11 114.1(5) . . ?
C16 C11 C12 111.1(5) . . ?
C16 C11 C10 115.1(6) . . ?
C12 C11 C10 102.5(5) . . ?
C17 C12 C11 115.1(6) . . ?
C17 C12 C13 114.9(6) . . ?
C11 C12 C13 103.4(5) . . ?
C18 C13 C14 116.6(6) . . ?
C18 C13 C12 109.6(5) . . ?
C14 C13 C12 106.0(6) . . ?
C13 C14 C10 107.7(6) . . ?
O9 C15 O10 125.8(6) . . ?
O9 C15 C10 118.1(6) . . ?
O10 C15 C10 116.0(6) . . ?
O12 C16 O11 118.3(8) . . ?
O12 C16 C11 121.3(7) . . ?
O11 C16 C11 120.0(8) . . ?
O14 C17 O13 122.1(8) . . ?
O14 C17 C12 118.9(9) . . ?
O13 C17 C12 119.0(8) . . ?
O16 C18 O15 120.6(7) . . ?
O16 C18 C13 121.4(7) . . ?
O15 C18 C13 117.9(7) . . ?
O16 C18 Mn3 58.4(4) . . ?
O15 C18 Mn3 62.5(4) . . ?
C13 C18 Mn3 174.7(5) . . ?
N2 C19 C20 123.7(7) . . ?
C21 C20 C19 118.7(7) . . ?
C20 C21 C22 120.1(7) . . ?
C21 C22 C23 117.8(6) . . ?
C21 C22 C24 124.0(7) . . ?
C23 C22 C24 118.2(6) . . ?
N2 C23 C22 122.1(6) . . ?
N2 C23 C27 117.4(6) . . ?
C22 C23 C27 120.5(6) . . ?
C25 C24 C22 122.0(7) . . ?
C24 C25 C26 121.4(7) . . ?
C28 C26 C27 117.1(6) . . ?
C28 C26 C25 123.9(6) . . ?
C27 C26 C25 119.0(6) . . ?
N1 C27 C26 123.1(6) . . ?
N1 C27 C23 118.1(5) . . ?
C26 C27 C23 118.9(6) . . ?
C29 C28 C26 119.6(7) . . ?
C28 C29 C30 119.4(7) . . ?
N1 C30 C29 123.3(7) . . ?
N3 C31 C32 123.9(8) . . ?
C33 C32 C31 117.0(9) . . ?
C32 C33 C34 122.0(8) . . ?
C33 C34 C36 125.0(8) . . ?
C33 C34 C35 116.1(8) . . ?
C36 C34 C35 118.9(8) . . ?
N3 C35 C34 122.9(7) . . ?
N3 C35 C39 117.6(6) . . ?
C34 C35 C39 119.4(7) . . ?
C37 C36 C34 121.6(8) . . ?
C36 C37 C38 122.4(8) . . ?
C40 C38 C39 115.5(7) . . ?
C40 C38 C37 126.1(8) . . ?
C39 C38 C37 118.3(8) . . ?
N4 C39 C38 122.7(7) . . ?
N4 C39 C35 117.8(6) . . ?
C38 C39 C35 119.4(7) . . ?
C41 C40 C38 122.8(8) . . ?
C40 C41 C42 117.1(8) . . ?
N4 C42 C41 123.8(7) . . ?
N5 C43 C44 122.2(9) . . ?
C45 C44 C43 119.3(9) . . ?
C44 C45 C46 121.1(9) . . ?
C45 C46 C48 124.4(9) . . ?
C45 C46 C47 116.7(9) . . ?
C48 C46 C47 118.9(9) . . ?
N5 C47 C46 122.7(8) . . ?
N5 C47 C51 117.1(7) . . ?
C46 C47 C51 120.2(8) . . ?
C49 C48 C46 121.8(10) . . ?
C48 C49 C50 121.4(9) . . ?
C52 C50 C51 118.1(9) . . ?
C52 C50 C49 124.0(9) . . ?
C51 C50 C49 117.9(9) . . ?
N6 C51 C50 122.0(8) . . ?
N6 C51 C47 118.2(7) . . ?
C50 C51 C47 119.8(8) . . ?
C53 C52 C50 120.0(9) . . ?
C52 C53 C54 119.1(9) . . ?
N6 C54 C53 123.0(8) . . ?
N7 C55 C56 123.0(10) . . ?
C57 C56 C55 116.7(11) . . ?
C56 C57 C58 121.9(10) . . ?
C57 C58 C59 117.2(11) . . ?
C57 C58 C60 123.0(11) . . ?
C59 C58 C60 119.8(11) . . ?
N7 C59 C58 122.2(10) . . ?
N7 C59 C63 118.0(7) . . ?
C58 C59 C63 119.8(9) . . ?
C61 C60 C58 120.5(11) . . ?
C60 C61 C62 121.9(11) . . ?
C64 C62 C63 117.3(11) . . ?
C64 C62 C61 123.8(12) . . ?
C63 C62 C61 118.8(12) . . ?
N8 C63 C62 122.8(10) . . ?
N8 C63 C59 117.9(8) . . ?
C62 C63 C59 119.3(10) . . ?
C65 C64 C62 120.7(12) . . ?
C64 C65 C66 117.3(12) . . ?
N8 C66 C65 123.6(10) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.082

#============================================================

data_4
_database_code_depnum_ccdc_archive 'CCDC 775641'
#TrackingRef '- zhang.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H12 Cd2 O11'
_chemical_formula_weight         520.99

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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                   8.1398(5)
_cell_length_b                   10.4304(6)
_cell_length_c                   15.5320(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.8460(10)
_cell_angle_gamma                90.00
_cell_volume                     1274.67(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5151
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.36

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    3.398
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5219
_exptl_absorpt_correction_T_max  0.7969
_exptl_absorpt_process_details   'SADABS, sheldrick 1997'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex CCD Diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8106
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         27.00
_reflns_number_total             2679
_reflns_number_gt                2450
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SAINT (Bruker, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0915P)^2^+2.0033P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2679
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.1390
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.193
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.27602(5) 0.68302(3) 0.13132(2) 0.01855(17) Uani 1 1 d . . .
Cd2 Cd 0.12336(5) 1.06571(4) 0.24573(3) 0.02607(18) Uani 1 1 d . . .
O4 O 0.2992(6) 1.4594(4) 0.1538(3) 0.0298(9) Uani 1 1 d . . .
O3 O 0.3256(6) 1.5293(4) 0.0250(3) 0.0307(9) Uani 1 1 d . . .
O2 O -0.0130(6) 1.3011(4) -0.0193(3) 0.0334(10) Uani 1 1 d . . .
O1 O 0.0141(5) 1.3204(4) -0.1549(3) 0.0298(10) Uani 1 1 d . . .
O8 O 0.3629(6) 0.8517(4) 0.0662(3) 0.0315(9) Uani 1 1 d . . .
O7 O 0.2030(6) 0.9436(4) 0.1435(3) 0.0315(10) Uani 1 1 d . . .
O6 O 0.3816(6) 1.1693(4) 0.2717(3) 0.0337(10) Uani 1 1 d . . .
O5 O 0.6012(5) 1.2243(4) 0.2207(3) 0.0315(9) Uani 1 1 d . . .
O1W O -0.0727(7) 1.1843(5) 0.1404(3) 0.0433(12) Uani 1 1 d . . .
H6A H -0.0398 1.2567 0.1180 0.052 Uiso 1 1 d R . .
H7A H -0.1813 1.1578 0.1220 0.052 Uiso 1 1 d R . .
O2W O 0.2622(7) 0.9284(5) 0.3507(3) 0.0426(12) Uani 1 1 d . . .
H8A H 0.3056 0.8561 0.3689 0.051 Uiso 1 1 d R . .
H9A H 0.2877 0.9802 0.3943 0.051 Uiso 1 1 d R . .
O3W O -0.0932(6) 0.9265(4) 0.2364(3) 0.0380(11) Uani 1 1 d . . .
H10A H -0.1789 0.9069 0.2555 0.046 Uiso 1 1 d R . .
H11A H -0.0634 0.8598 0.2128 0.046 Uiso 1 1 d R . .
C2 C 0.3593(7) 1.3027(5) 0.0522(3) 0.0206(11) Uani 1 1 d . . .
H1A H 0.4804 1.3005 0.0537 0.025 Uiso 1 1 calc R . .
C1 C 0.2605(7) 1.2553(5) -0.0422(3) 0.0191(10) Uani 1 1 d . . .
H2A H 0.3220 1.2793 -0.0863 0.023 Uiso 1 1 calc R . .
C5 C 0.2574(7) 1.1076(5) -0.0328(3) 0.0222(10) Uani 1 1 d . . .
H3A H 0.3100 1.0669 -0.0752 0.027 Uiso 1 1 calc R . .
H3B H 0.1414 1.0769 -0.0434 0.027 Uiso 1 1 calc R . .
C4 C 0.3587(7) 1.0773(5) 0.0639(3) 0.0201(10) Uani 1 1 d . . .
H4A H 0.4795 1.0720 0.0653 0.024 Uiso 1 1 calc R . .
C3 C 0.3308(7) 1.1987(5) 0.1151(3) 0.0185(10) Uani 1 1 d . . .
H5A H 0.2120 1.2014 0.1182 0.022 Uiso 1 1 calc R . .
C8 C 0.4445(7) 1.1993(5) 0.2082(3) 0.0221(11) Uani 1 1 d . . .
C7 C 0.3211(6) 1.4376(5) 0.0772(4) 0.0203(10) Uani 1 1 d . . .
C6 C 0.0791(7) 1.2987(5) -0.0723(4) 0.0199(10) Uani 1 1 d . . .
C9 C 0.3047(7) 0.9508(5) 0.0934(3) 0.0200(10) Uani 1 1 d . . .

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
Cd1 0.0212(3) 0.0151(3) 0.0184(3) 0.00067(12) 0.00334(17) -0.00011(13)
Cd2 0.0293(3) 0.0259(3) 0.0238(3) -0.00160(14) 0.00825(19) 0.00161(15)
O4 0.042(2) 0.022(2) 0.028(2) -0.0046(16) 0.0144(18) -0.0007(17)
O3 0.045(2) 0.022(2) 0.027(2) 0.0037(16) 0.0123(18) 0.0015(18)
O2 0.028(2) 0.047(3) 0.027(2) -0.0010(17) 0.0093(18) 0.0060(18)
O1 0.022(2) 0.040(3) 0.023(2) 0.0089(16) -0.0014(16) -0.0061(16)
O8 0.042(2) 0.019(2) 0.041(2) 0.0004(17) 0.023(2) 0.0008(17)
O7 0.041(3) 0.025(2) 0.035(2) -0.0066(16) 0.023(2) -0.0071(17)
O6 0.038(2) 0.041(3) 0.0197(19) -0.0012(17) 0.0035(18) -0.0072(18)
O5 0.034(2) 0.028(2) 0.028(2) 0.0070(17) 0.0004(17) -0.0087(18)
O1W 0.041(3) 0.048(3) 0.036(3) 0.007(2) 0.001(2) 0.010(2)
O2W 0.050(3) 0.044(3) 0.031(2) 0.0022(19) 0.006(2) 0.019(2)
O3W 0.045(3) 0.035(3) 0.040(2) -0.0113(19) 0.020(2) -0.0095(19)
C2 0.019(3) 0.024(3) 0.018(2) 0.0017(19) 0.0026(19) -0.0024(19)
C1 0.022(2) 0.018(2) 0.017(2) 0.0015(18) 0.0041(18) 0.0011(19)
C5 0.025(3) 0.019(3) 0.019(2) 0.0004(19) 0.000(2) 0.004(2)
C4 0.025(3) 0.018(3) 0.017(2) -0.0019(18) 0.004(2) 0.0013(19)
C3 0.026(3) 0.012(2) 0.017(2) 0.0011(17) 0.004(2) 0.0013(18)
C8 0.026(3) 0.018(3) 0.018(2) 0.0027(18) -0.002(2) -0.003(2)
C7 0.015(2) 0.019(3) 0.025(2) 0.0020(19) 0.0001(19) -0.0019(18)
C6 0.024(3) 0.011(2) 0.024(2) -0.0015(18) 0.004(2) -0.0013(19)
C9 0.024(3) 0.017(2) 0.017(2) 0.0026(18) 0.0016(19) -0.0004(19)

_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
Cd1 O8 2.233(4) . ?
Cd1 O5 2.300(4) 2_645 ?
Cd1 O4 2.358(4) 1_545 ?
Cd1 O2 2.394(4) 3_575 ?
Cd1 O3 2.409(4) 1_545 ?
Cd1 O1 2.481(4) 3_575 ?
Cd1 C7 2.748(5) 1_545 ?
Cd2 O2W 2.245(4) . ?
Cd2 O7 2.255(4) . ?
Cd2 O3W 2.260(5) . ?
Cd2 O1 2.300(4) 4_586 ?
Cd2 O6 2.306(5) . ?
Cd2 O1W 2.327(5) . ?
O4 C7 1.267(7) . ?
O4 Cd1 2.358(4) 1_565 ?
O3 C7 1.260(6) . ?
O3 Cd1 2.409(4) 1_565 ?
O2 C6 1.247(7) . ?
O2 Cd1 2.394(4) 3_575 ?
O1 C6 1.275(7) . ?
O1 Cd2 2.300(4) 4_585 ?
O1 Cd1 2.481(4) 3_575 ?
O8 C9 1.254(7) . ?
O7 C9 1.276(7) . ?
O6 C8 1.262(7) . ?
O5 C8 1.267(7) . ?
O5 Cd1 2.300(4) 2_655 ?
C2 C7 1.513(7) . ?
C2 C3 1.517(7) . ?
C2 C1 1.561(7) . ?
C1 C6 1.500(7) . ?
C1 C5 1.549(8) . ?
C5 C4 1.549(7) . ?
C4 C9 1.499(7) . ?
C4 C3 1.543(7) . ?
C3 C8 1.503(7) . ?
C7 Cd1 2.748(5) 1_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Cd1 O5 101.45(17) . 2_645 ?
O8 Cd1 O4 145.44(15) . 1_545 ?
O5 Cd1 O4 92.27(15) 2_645 1_545 ?
O8 Cd1 O2 86.81(16) . 3_575 ?
O5 Cd1 O2 142.37(15) 2_645 3_575 ?
O4 Cd1 O2 101.45(16) 1_545 3_575 ?
O8 Cd1 O3 94.93(15) . 1_545 ?
O5 Cd1 O3 134.71(15) 2_645 1_545 ?
O4 Cd1 O3 54.68(14) 1_545 1_545 ?
O2 Cd1 O3 79.84(15) 3_575 1_545 ?
O8 Cd1 O1 120.14(15) . 3_575 ?
O5 Cd1 O1 92.39(15) 2_645 3_575 ?
O4 Cd1 O1 90.40(15) 1_545 3_575 ?
O2 Cd1 O1 53.13(14) 3_575 3_575 ?
O3 Cd1 O1 115.10(15) 1_545 3_575 ?
O8 Cd1 C7 120.85(15) . 1_545 ?
O5 Cd1 C7 114.96(15) 2_645 1_545 ?
O4 Cd1 C7 27.39(15) 1_545 1_545 ?
O2 Cd1 C7 90.40(15) 3_575 1_545 ?
O3 Cd1 C7 27.29(15) 1_545 1_545 ?
O1 Cd1 C7 103.79(15) 3_575 1_545 ?
O2W Cd2 O7 88.22(17) . . ?
O2W Cd2 O3W 82.87(19) . . ?
O7 Cd2 O3W 87.26(16) . . ?
O2W Cd2 O1 92.93(16) . 4_586 ?
O7 Cd2 O1 173.83(16) . 4_586 ?
O3W Cd2 O1 86.87(16) . 4_586 ?
O2W Cd2 O6 84.55(18) . . ?
O7 Cd2 O6 88.53(16) . . ?
O3W Cd2 O6 166.85(17) . . ?
O1 Cd2 O6 97.61(16) 4_586 . ?
O2W Cd2 O1W 167.5(2) . . ?
O7 Cd2 O1W 94.25(18) . . ?
O3W Cd2 O1W 85.05(19) . . ?
O1 Cd2 O1W 83.36(16) 4_586 . ?
O6 Cd2 O1W 107.70(18) . . ?
C7 O4 Cd1 93.7(3) . 1_565 ?
C7 O3 Cd1 91.5(3) . 1_565 ?
C6 O2 Cd1 95.6(3) . 3_575 ?
C6 O1 Cd2 129.4(4) . 4_585 ?
C6 O1 Cd1 90.8(3) . 3_575 ?
Cd2 O1 Cd1 130.75(18) 4_585 3_575 ?
C9 O8 Cd1 107.8(3) . . ?
C9 O7 Cd2 138.2(3) . . ?
C8 O6 Cd2 120.9(3) . . ?
C8 O5 Cd1 106.1(3) . 2_655 ?
C7 C2 C3 115.1(4) . . ?
C7 C2 C1 116.4(4) . . ?
C3 C2 C1 104.6(4) . . ?
C6 C1 C5 106.9(4) . . ?
C6 C1 C2 115.3(4) . . ?
C5 C1 C2 104.1(4) . . ?
C1 C5 C4 106.1(4) . . ?
C9 C4 C3 118.1(4) . . ?
C9 C4 C5 110.5(4) . . ?
C3 C4 C5 102.7(4) . . ?
C8 C3 C2 117.2(4) . . ?
C8 C3 C4 111.3(4) . . ?
C2 C3 C4 100.8(4) . . ?
O6 C8 O5 121.6(5) . . ?
O6 C8 C3 118.5(5) . . ?
O5 C8 C3 119.8(5) . . ?
O3 C7 O4 120.1(5) . . ?
O3 C7 C2 119.9(5) . . ?
O4 C7 C2 119.7(5) . . ?
O3 C7 Cd1 61.2(3) . 1_565 ?
O4 C7 Cd1 58.9(3) . 1_565 ?
C2 C7 Cd1 175.6(4) . 1_565 ?
O2 C6 O1 119.7(5) . . ?
O2 C6 C1 120.6(5) . . ?
O1 C6 C1 119.2(5) . . ?
O8 C9 O7 121.2(5) . . ?
O8 C9 C4 117.2(5) . . ?
O7 C9 C4 121.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         1.235
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.364

#=========================================