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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_moddlom

_database_code_depnum_ccdc_archive 'CCDC 1024905'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

_audit_creation_date             2011-03-15T14:33:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C13 H17 N O2'
_chemical_formula_moiety         'C13 H17 N O2'
_chemical_formula_weight         219.28

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  '-R 3'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   33.0955(8)
_cell_length_b                   33.0955(8)
_cell_length_c                   11.8745(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11263.8(6)
_cell_formula_units_Z            36
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12187
_cell_measurement_theta_min      3.0776
_cell_measurement_theta_max      34.3622

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       slab
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4248
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
         CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_absorpt_correction_T_min  0.89226
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      -0.0068374
_diffrn_orient_matrix_ub_12      0.0031515
_diffrn_orient_matrix_ub_13      -0.0544177
_diffrn_orient_matrix_ub_21      -0.0012736
_diffrn_orient_matrix_ub_22      -0.021016
_diffrn_orient_matrix_ub_23      -0.0181786
_diffrn_orient_matrix_ub_31      -0.0237509
_diffrn_orient_matrix_ub_32      -0.0126891
_diffrn_orient_matrix_ub_33      0.0166548
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_number            48373
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_full        32.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             9062
_reflns_number_gt                6887
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'



#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

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

Residual electron density was effectively removed by use of the program
Squeeze.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0834P)²+6.5303P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9062
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1642
_refine_ls_wR_factor_gt          0.1489
_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
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.066

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.39594(4) 0.17297(4) 0.23802(9) 0.0169(2) Uani 1 1 d . . .
N1 N 0.36800(3) 0.17310(3) 0.31250(8) 0.01803(19) Uani 1 1 d . . .
O1 O 0.33191(3) 0.12785(3) 0.34080(8) 0.02035(18) Uani 1 1 d . . .
C111 C 0.39326(4) 0.12964(4) 0.19284(9) 0.0163(2) Uani 1 1 d . . .
C112 C 0.40075(4) 0.10127(4) 0.26669(10) 0.0185(2) Uani 1 1 d . . .
H112 H 0.4054 0.1088 0.3446 0.022 Uiso 1 1 calc R . .
C113 C 0.40142(4) 0.06207(4) 0.22705(11) 0.0212(2) Uani 1 1 d . . .
H113 H 0.4072 0.0433 0.2777 0.025 Uiso 1 1 calc R . .
C114 C 0.39374(4) 0.05032(4) 0.11374(11) 0.0224(2) Uani 1 1 d . . .
H114 H 0.3942 0.0235 0.0867 0.027 Uiso 1 1 calc R . .
C115 C 0.38539(5) 0.07789(4) 0.04024(10) 0.0224(2) Uani 1 1 d . . .
H115 H 0.3796 0.0696 -0.0371 0.027 Uiso 1 1 calc R . .
C116 C 0.38549(4) 0.11778(4) 0.07915(10) 0.0202(2) Uani 1 1 d . . .
H116 H 0.3803 0.1368 0.0281 0.024 Uiso 1 1 calc R . .
C121 C 0.43453(4) 0.22045(4) 0.19666(10) 0.0188(2) Uani 1 1 d . . .
O121 O 0.42332(4) 0.22559(3) 0.08211(8) 0.0248(2) Uani 1 1 d . . .
C122 C 0.43920(5) 0.26123(4) 0.26756(12) 0.0252(3) Uani 1 1 d . . .
H12A H 0.41 0.2625 0.2619 0.03 Uiso 1 1 calc R . .
H12B H 0.4437 0.2559 0.3475 0.03 Uiso 1 1 calc R . .
C123 C 0.48012(5) 0.30766(5) 0.22911(14) 0.0324(3) Uani 1 1 d . . .
H12C H 0.4829 0.3328 0.2793 0.039 Uiso 1 1 calc R . .
H12D H 0.4741 0.3146 0.1518 0.039 Uiso 1 1 calc R . .
C124 C 0.52587(5) 0.30693(5) 0.23050(15) 0.0362(3) Uani 1 1 d . . .
H12E H 0.5333 0.3025 0.3086 0.043 Uiso 1 1 calc R . .
H12F H 0.5515 0.3371 0.2027 0.043 Uiso 1 1 calc R . .
C125 C 0.52172(5) 0.26738(5) 0.15606(15) 0.0343(3) Uani 1 1 d . . .
H12G H 0.5172 0.2735 0.0768 0.041 Uiso 1 1 calc R . .
H12H H 0.551 0.2662 0.1605 0.041 Uiso 1 1 calc R . .
C126 C 0.48111(4) 0.22083(5) 0.19265(13) 0.0270(3) Uani 1 1 d . . .
H12I H 0.4878 0.213 0.2683 0.032 Uiso 1 1 calc R . .
H12J H 0.4782 0.1963 0.1398 0.032 Uiso 1 1 calc R . .
C2 C 0.26865(4) 0.16220(4) 0.55589(9) 0.0166(2) Uani 1 1 d . . .
N2 N 0.30223(3) 0.16829(3) 0.49155(8) 0.01793(19) Uani 1 1 d . . .
O2 O 0.33977(3) 0.21467(3) 0.48903(8) 0.02042(18) Uani 1 1 d . . .
C211 C 0.27009(4) 0.20068(4) 0.62396(9) 0.0161(2) Uani 1 1 d . . .
C212 C 0.24489(4) 0.22223(4) 0.59149(10) 0.0189(2) Uani 1 1 d . . .
H212 H 0.2255 0.2115 0.5267 0.023 Uiso 1 1 calc R . .
C213 C 0.24814(4) 0.25934(4) 0.65375(11) 0.0225(2) Uani 1 1 d . . .
H213 H 0.2309 0.2739 0.6314 0.027 Uiso 1 1 calc R . .
C214 C 0.27648(5) 0.27522(4) 0.74828(11) 0.0242(3) Uani 1 1 d . . .
H214 H 0.2786 0.3005 0.7907 0.029 Uiso 1 1 calc R . .
C215 C 0.30180(5) 0.25408(5) 0.78077(10) 0.0235(2) Uani 1 1 d . . .
H215 H 0.3214 0.265 0.8453 0.028 Uiso 1 1 calc R . .
C216 C 0.29860(4) 0.21687(4) 0.71905(10) 0.0199(2) Uani 1 1 d . . .
H216 H 0.3159 0.2024 0.7417 0.024 Uiso 1 1 calc R . .
C221 C 0.22781(4) 0.11227(4) 0.56231(10) 0.0199(2) Uani 1 1 d . . .
O221 O 0.23432(3) 0.08295(3) 0.48544(8) 0.0249(2) Uani 1 1 d . . .
C222 C 0.22686(5) 0.09268(5) 0.68022(11) 0.0283(3) Uani 1 1 d . . .
H22A H 0.256 0.0918 0.6922 0.034 Uiso 1 1 calc R . .
H22B H 0.2256 0.1137 0.7375 0.034 Uiso 1 1 calc R . .
C223 C 0.18522(6) 0.04378(5) 0.69596(13) 0.0373(4) Uani 1 1 d . . .
H22C H 0.1888 0.0218 0.6462 0.045 Uiso 1 1 calc R . .
H22D H 0.1845 0.0337 0.7748 0.045 Uiso 1 1 calc R . .
C224 C 0.13954(7) 0.04217(6) 0.66883(17) 0.0469(4) Uani 1 1 d . . .
H22E H 0.134 0.061 0.7248 0.056 Uiso 1 1 calc R . .
H22F H 0.1136 0.0096 0.6744 0.056 Uiso 1 1 calc R . .
C225 C 0.14015(5) 0.06084(5) 0.55058(17) 0.0408(4) Uani 1 1 d . . .
H22G H 0.1107 0.061 0.5373 0.049 Uiso 1 1 calc R . .
H22H H 0.1424 0.0401 0.4939 0.049 Uiso 1 1 calc R . .
C226 C 0.18153(5) 0.11039(5) 0.53692(13) 0.0296(3) Uani 1 1 d . . .
H22I H 0.1777 0.1317 0.5886 0.036 Uiso 1 1 calc R . .
H22J H 0.1821 0.1212 0.4589 0.036 Uiso 1 1 calc R . .
H1 H 0.3184(7) 0.1329(7) 0.3909(18) 0.046(6) Uiso 1 1 d . . .
H121 H 0.3983(7) 0.2234(7) 0.0785(16) 0.039(5) Uiso 1 1 d . . .
H2 H 0.3553(6) 0.2139(6) 0.4394(15) 0.030(4) Uiso 1 1 d . . .
H221 H 0.2330(8) 0.0902(8) 0.4207(19) 0.054(6) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.2811(15) . ?
C1 C111 1.4916(16) . ?
C1 C121 1.5280(16) . ?
N1 O1 1.4119(13) . ?
O1 H1 0.81(2) . ?
C111 C116 1.3934(16) . ?
C111 C112 1.3948(16) . ?
C112 C113 1.3907(17) . ?
C112 H112 0.95 . ?
C113 C114 1.3884(18) . ?
C113 H113 0.95 . ?
C114 C115 1.3867(18) . ?
C114 H114 0.95 . ?
C115 C116 1.3970(17) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 O121 1.4420(15) . ?
C121 C122 1.5314(17) . ?
C121 C126 1.5364(17) . ?
O121 H121 0.79(2) . ?
C122 C123 1.5240(19) . ?
C122 H12A 0.99 . ?
C122 H12B 0.99 . ?
C123 C124 1.526(2) . ?
C123 H12C 0.99 . ?
C123 H12D 0.99 . ?
C124 C125 1.528(2) . ?
C124 H12E 0.99 . ?
C124 H12F 0.99 . ?
C125 C126 1.516(2) . ?
C125 H12G 0.99 . ?
C125 H12H 0.99 . ?
C126 H12I 0.99 . ?
C126 H12J 0.99 . ?
C2 N2 1.2788(15) . ?
C2 C211 1.4890(15) . ?
C2 C221 1.5263(16) . ?
N2 O2 1.4118(13) . ?
O2 H2 0.791(19) . ?
C211 C216 1.3952(16) . ?
C211 C212 1.3956(16) . ?
C212 C213 1.3907(17) . ?
C212 H212 0.95 . ?
C213 C214 1.3866(19) . ?
C213 H213 0.95 . ?
C214 C215 1.388(2) . ?
C214 H214 0.95 . ?
C215 C216 1.3909(18) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 O221 1.4250(15) . ?
C221 C226 1.5317(19) . ?
C221 C222 1.5365(18) . ?
O221 H221 0.81(2) . ?
C222 C223 1.524(2) . ?
C222 H22A 0.99 . ?
C222 H22B 0.99 . ?
C223 C224 1.520(3) . ?
C223 H22C 0.99 . ?
C223 H22D 0.99 . ?
C224 C225 1.530(3) . ?
C224 H22E 0.99 . ?
C224 H22F 0.99 . ?
C225 C226 1.531(2) . ?
C225 H22G 0.99 . ?
C225 H22H 0.99 . ?
C226 H22I 0.99 . ?
C226 H22J 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C111 123.75(11) . . ?
N1 C1 C121 116.87(10) . . ?
C111 C1 C121 119.36(10) . . ?
C1 N1 O1 112.94(9) . . ?
N1 O1 H1 102.6(15) . . ?
C116 C111 C112 119.29(10) . . ?
C116 C111 C1 122.23(10) . . ?
C112 C111 C1 118.42(10) . . ?
C113 C112 C111 120.42(11) . . ?
C113 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
C114 C113 C112 120.21(11) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C115 C114 C113 119.64(11) . . ?
C115 C114 H114 120.2 . . ?
C113 C114 H114 120.2 . . ?
C114 C115 C116 120.43(11) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C111 C116 C115 119.98(11) . . ?
C111 C116 H116 120 . . ?
C115 C116 H116 120 . . ?
O121 C121 C1 107.00(9) . . ?
O121 C121 C122 109.48(10) . . ?
C1 C121 C122 113.19(10) . . ?
O121 C121 C126 106.62(10) . . ?
C1 C121 C126 109.73(10) . . ?
C122 C121 C126 110.55(10) . . ?
C121 O121 H121 111.0(14) . . ?
C123 C122 C121 111.79(11) . . ?
C123 C122 H12A 109.3 . . ?
C121 C122 H12A 109.3 . . ?
C123 C122 H12B 109.3 . . ?
C121 C122 H12B 109.3 . . ?
H12A C122 H12B 107.9 . . ?
C122 C123 C124 111.67(12) . . ?
C122 C123 H12C 109.3 . . ?
C124 C123 H12C 109.3 . . ?
C122 C123 H12D 109.3 . . ?
C124 C123 H12D 109.3 . . ?
H12C C123 H12D 107.9 . . ?
C123 C124 C125 110.02(12) . . ?
C123 C124 H12E 109.7 . . ?
C125 C124 H12E 109.7 . . ?
C123 C124 H12F 109.7 . . ?
C125 C124 H12F 109.7 . . ?
H12E C124 H12F 108.2 . . ?
C126 C125 C124 111.04(12) . . ?
C126 C125 H12G 109.4 . . ?
C124 C125 H12G 109.4 . . ?
C126 C125 H12H 109.4 . . ?
C124 C125 H12H 109.4 . . ?
H12G C125 H12H 108 . . ?
C125 C126 C121 113.16(11) . . ?
C125 C126 H12I 108.9 . . ?
C121 C126 H12I 108.9 . . ?
C125 C126 H12J 108.9 . . ?
C121 C126 H12J 108.9 . . ?
H12I C126 H12J 107.8 . . ?
N2 C2 C211 122.39(10) . . ?
N2 C2 C221 115.46(10) . . ?
C211 C2 C221 122.09(10) . . ?
C2 N2 O2 114.02(9) . . ?
N2 O2 H2 102.4(13) . . ?
C216 C211 C212 119.31(11) . . ?
C216 C211 C2 119.60(10) . . ?
C212 C211 C2 121.03(10) . . ?
C213 C212 C211 120.15(11) . . ?
C213 C212 H212 119.9 . . ?
C211 C212 H212 119.9 . . ?
C214 C213 C212 120.27(12) . . ?
C214 C213 H213 119.9 . . ?
C212 C213 H213 119.9 . . ?
C213 C214 C215 119.89(11) . . ?
C213 C214 H214 120.1 . . ?
C215 C214 H214 120.1 . . ?
C214 C215 C216 120.12(12) . . ?
C214 C215 H215 119.9 . . ?
C216 C215 H215 119.9 . . ?
C215 C216 C211 120.26(11) . . ?
C215 C216 H216 119.9 . . ?
C211 C216 H216 119.9 . . ?
O221 C221 C2 110.59(10) . . ?
O221 C221 C226 109.56(10) . . ?
C2 C221 C226 111.13(10) . . ?
O221 C221 C222 105.94(10) . . ?
C2 C221 C222 108.82(10) . . ?
C226 C221 C222 110.67(11) . . ?
C221 O221 H221 110.8(16) . . ?
C223 C222 C221 112.13(12) . . ?
C223 C222 H22A 109.2 . . ?
C221 C222 H22A 109.2 . . ?
C223 C222 H22B 109.2 . . ?
C221 C222 H22B 109.2 . . ?
H22A C222 H22B 107.9 . . ?
C224 C223 C222 111.50(13) . . ?
C224 C223 H22C 109.3 . . ?
C222 C223 H22C 109.3 . . ?
C224 C223 H22D 109.3 . . ?
C222 C223 H22D 109.3 . . ?
H22C C223 H22D 108 . . ?
C223 C224 C225 111.60(13) . . ?
C223 C224 H22E 109.3 . . ?
C225 C224 H22E 109.3 . . ?
C223 C224 H22F 109.3 . . ?
C225 C224 H22F 109.3 . . ?
H22E C224 H22F 108 . . ?
C224 C225 C226 110.72(14) . . ?
C224 C225 H22G 109.5 . . ?
C226 C225 H22G 109.5 . . ?
C224 C225 H22H 109.5 . . ?
C226 C225 H22H 109.5 . . ?
H22G C225 H22H 108.1 . . ?
C225 C226 C221 111.31(12) . . ?
C225 C226 H22I 109.4 . . ?
C221 C226 H22I 109.4 . . ?
C225 C226 H22J 109.4 . . ?
C221 C226 H22J 109.4 . . ?
H22I C226 H22J 108 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N2 0.81(2) 1.93(2) 2.6973(13) 158(2) .
O121 H121 O1 0.79(2) 2.14(2) 2.8664(14) 152.5(18) 13
O2 H2 N1 0.791(19) 2.200(19) 2.9058(14) 148.9(17) .
O221 H221 O121 0.81(2) 2.08(2) 2.8728(13) 167(2) 13


#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_modd221

_database_code_depnum_ccdc_archive 'CCDC 1024906'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

_audit_creation_date             2011-05-29T16:17:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C26 H36 N4 Ni O11'
_chemical_formula_moiety         'C26 H36 N3 Ni O8, N O3'
_chemical_formula_weight         639.3

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.0894(7)
_cell_length_b                   11.2694(7)
_cell_length_c                   12.4577(9)
_cell_angle_alpha                68.532(6)
_cell_angle_beta                 78.616(6)
_cell_angle_gamma                87.720(5)
_cell_volume                     1419.44(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7092
_cell_measurement_theta_min      3.5555
_cell_measurement_theta_max      34.7995

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0992
0 1 0 0.2253
0 -3 -2 0.1108
-1 -2 -3 0.1153
0 -1 -3 0.1578
-1 0 0 0.0294
1 0 0 0.1357
-3 1 0 0.0316
-1 4 -2 0.2147
2 3 8 0.1776

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
         CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_T_max  0.903

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      -0.0234021958
_diffrn_orient_matrix_ub_12      0.0117994361
_diffrn_orient_matrix_ub_13      0.0522133619
_diffrn_orient_matrix_ub_21      -0.0191343885
_diffrn_orient_matrix_ub_22      0.0606404171
_diffrn_orient_matrix_ub_23      -0.0337950174
_diffrn_orient_matrix_ub_31      -0.0577925822
_diffrn_orient_matrix_ub_32      -0.0275463365
_diffrn_orient_matrix_ub_33      0.0038302321
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_number            20655
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.56
_diffrn_reflns_theta_max         34.93
_diffrn_reflns_theta_full        33.5
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.921
_reflns_number_total             11431
_reflns_number_gt                7157
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

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

 Water hydrogen atoms were refined with O-H distances restrained to ideal
 values. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0258P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11431
_refine_ls_number_parameters     399
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_restrained_S_all      0.885
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.081

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Ni1 Ni 0.601592(16) 0.477160(17) 0.793385(17) 0.00998(5) Uani 1 1 d . . .
C1 C 0.67351(12) 0.22041(12) 0.92851(12) 0.0103(3) Uani 1 1 d . . .
N1 N 0.59543(10) 0.30724(11) 0.93084(10) 0.0103(2) Uani 1 1 d . . .
O1 O 0.50512(8) 0.27476(9) 1.03282(9) 0.0134(2) Uani 1 1 d . . .
H1 H 0.4599 0.337 1.0298 0.045(6) Uiso 1 1 calc R . .
C111 C 0.67098(12) 0.09798(13) 1.02984(13) 0.0118(3) Uani 1 1 d . . .
C112 C 0.64085(12) -0.01827(13) 1.02369(13) 0.0140(3) Uani 1 1 d . . .
H112 H 0.6232 -0.0203 0.9528 0.017 Uiso 1 1 calc R . .
C113 C 0.63654(13) -0.13056(14) 1.12012(14) 0.0178(3) Uani 1 1 d . . .
H113 H 0.6163 -0.2091 1.1149 0.021 Uiso 1 1 calc R . .
C114 C 0.66164(14) -0.12892(14) 1.22439(15) 0.0193(3) Uani 1 1 d . . .
H114 H 0.6583 -0.206 1.2906 0.023 Uiso 1 1 calc R . .
C115 C 0.69179(14) -0.01357(14) 1.23135(14) 0.0191(3) Uani 1 1 d . . .
H115 H 0.7088 -0.012 1.3026 0.023 Uiso 1 1 calc R . .
C116 C 0.69712(13) 0.09889(13) 1.13487(14) 0.0152(3) Uani 1 1 d . . .
H116 H 0.7186 0.1771 1.1401 0.018 Uiso 1 1 calc R . .
C121 C 0.77778(12) 0.25696(13) 0.82158(13) 0.0111(3) Uani 1 1 d . . .
O121 O 0.75385(9) 0.38299(9) 0.74169(10) 0.0129(2) Uani 1 1 d D . .
C122 C 0.79149(12) 0.16111(14) 0.75957(13) 0.0147(3) Uani 1 1 d . . .
H12A H 0.7928 0.074 0.8187 0.018 Uiso 1 1 calc R . .
H12B H 0.7189 0.1648 0.7234 0.018 Uiso 1 1 calc R . .
C123 C 0.90804(13) 0.18578(15) 0.66446(14) 0.0197(3) Uani 1 1 d . . .
H12C H 0.9015 0.2671 0.5991 0.024 Uiso 1 1 calc R . .
H12D H 0.9159 0.1165 0.6328 0.024 Uiso 1 1 calc R . .
C124 C 1.02287(13) 0.19265(16) 0.71320(16) 0.0227(3) Uani 1 1 d . . .
H12E H 1.034 0.1088 0.7735 0.027 Uiso 1 1 calc R . .
H12F H 1.0963 0.2128 0.649 0.027 Uiso 1 1 calc R . .
C125 C 1.01072(13) 0.29460(15) 0.76758(15) 0.0200(3) Uani 1 1 d . . .
H12G H 1.0847 0.2963 0.8004 0.024 Uiso 1 1 calc R . .
H12H H 1.0055 0.3793 0.7059 0.024 Uiso 1 1 calc R . .
C126 C 0.89660(12) 0.26825(14) 0.86463(13) 0.0147(3) Uani 1 1 d . . .
H12I H 0.8889 0.3381 0.8957 0.018 Uiso 1 1 calc R . .
H12J H 0.9064 0.1879 0.9299 0.018 Uiso 1 1 calc R . .
C2 C 0.70932(12) 0.73461(13) 0.66965(12) 0.0105(3) Uani 1 1 d . . .
N2 N 0.63884(10) 0.65182(11) 0.66183(10) 0.0111(2) Uani 1 1 d . . .
O2 O 0.58787(9) 0.69552(9) 0.56094(9) 0.0144(2) Uani 1 1 d . . .
H2 H 0.5279 0.6473 0.5699 0.043(6) Uiso 1 1 calc R . .
C211 C 0.72483(12) 0.86964(13) 0.58829(13) 0.0127(3) Uani 1 1 d . . .
C212 C 0.62704(14) 0.95031(14) 0.59424(15) 0.0199(3) Uani 1 1 d . . .
H212 H 0.5508 0.9168 0.6457 0.024 Uiso 1 1 calc R . .
C213 C 0.64084(16) 1.07909(15) 0.52540(16) 0.0258(4) Uani 1 1 d . . .
H213 H 0.5742 1.1337 0.5305 0.031 Uiso 1 1 calc R . .
C214 C 0.75063(16) 1.12828(14) 0.44964(15) 0.0248(4) Uani 1 1 d . . .
H214 H 0.7597 1.2165 0.4023 0.03 Uiso 1 1 calc R . .
C215 C 0.84779(15) 1.04834(15) 0.44280(15) 0.0225(4) Uani 1 1 d . . .
H215 H 0.9235 1.0821 0.3904 0.027 Uiso 1 1 calc R . .
C216 C 0.83524(13) 0.91953(14) 0.51191(13) 0.0157(3) Uani 1 1 d . . .
H216 H 0.9023 0.8654 0.507 0.019 Uiso 1 1 calc R . .
C221 C 0.77517(12) 0.68715(12) 0.77406(12) 0.0111(3) Uani 1 1 d . . .
O221 O 0.69923(8) 0.57881(9) 0.85982(9) 0.0117(2) Uani 1 1 d D . .
C222 C 0.78195(12) 0.79055(13) 0.82559(13) 0.0132(3) Uani 1 1 d . . .
H22A H 0.8206 0.8694 0.7622 0.016 Uiso 1 1 calc R . .
H22B H 0.6975 0.8101 0.8568 0.016 Uiso 1 1 calc R . .
C223 C 0.85587(13) 0.74990(14) 0.92420(14) 0.0171(3) Uani 1 1 d . . .
H22C H 0.8618 0.8211 0.9517 0.021 Uiso 1 1 calc R . .
H22D H 0.8129 0.6765 0.9915 0.021 Uiso 1 1 calc R . .
C224 C 0.98448(13) 0.71275(14) 0.88091(14) 0.0193(3) Uani 1 1 d . . .
H22E H 1.0297 0.6838 0.9465 0.023 Uiso 1 1 calc R . .
H22F H 1.0298 0.7883 0.8181 0.023 Uiso 1 1 calc R . .
C225 C 0.97941(13) 0.60646(14) 0.83328(14) 0.0167(3) Uani 1 1 d . . .
H22G H 0.9416 0.5282 0.898 0.02 Uiso 1 1 calc R . .
H22H H 1.0641 0.5874 0.8021 0.02 Uiso 1 1 calc R . .
C226 C 0.90457(12) 0.64475(13) 0.73550(13) 0.0133(3) Uani 1 1 d . . .
H22I H 0.8972 0.5714 0.7112 0.016 Uiso 1 1 calc R . .
H22J H 0.9491 0.7154 0.6664 0.016 Uiso 1 1 calc R . .
O10 O 0.50413(10) 0.40755(10) 0.70629(10) 0.0149(2) Uani 1 1 d D . .
N3 N 0.71076(11) 0.46682(12) 0.44610(12) 0.0170(3) Uani 1 1 d . . .
O31 O 0.79123(10) 0.46617(11) 0.50416(10) 0.0257(3) Uani 1 1 d . . .
O32 O 0.61302(9) 0.39827(10) 0.49606(9) 0.0180(2) Uani 1 1 d . . .
O33 O 0.72614(9) 0.53464(11) 0.33951(10) 0.0252(3) Uani 1 1 d . . .
N4 N 0.35430(10) 0.58285(11) 0.85517(11) 0.0130(2) Uani 1 1 d . . .
O41 O 0.44016(8) 0.50646(9) 0.89161(9) 0.0141(2) Uani 1 1 d . . .
O42 O 0.25698(8) 0.57571(9) 0.92842(9) 0.0154(2) Uani 1 1 d . . .
O43 O 0.37010(10) 0.65812(10) 0.75360(10) 0.0222(2) Uani 1 1 d . . .
H121 H 0.7669(16) 0.3884(18) 0.6749(13) 0.031(6) Uiso 1 1 d D . .
H221 H 0.7303(16) 0.5403(16) 0.9157(15) 0.030(5) Uiso 1 1 d D . .
H10A H 0.5418(15) 0.4016(17) 0.6417(14) 0.029(5) Uiso 1 1 d D . .
H10B H 0.4358(15) 0.429(2) 0.697(2) 0.057(7) Uiso 1 1 d D . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Ni1 O10 2.0283(10) . ?
Ni1 N2 2.0413(12) . ?
Ni1 N1 2.0416(12) . ?
Ni1 O41 2.0482(10) . ?
Ni1 O221 2.0775(9) . ?
Ni1 O121 2.0786(10) . ?
C1 N1 1.2851(17) . ?
C1 C111 1.4873(19) . ?
C1 C121 1.520(2) . ?
N1 O1 1.3918(15) . ?
O1 H1 0.84 . ?
C111 C112 1.3972(18) . ?
C111 C116 1.399(2) . ?
C112 C113 1.384(2) . ?
C112 H112 0.95 . ?
C113 C114 1.388(2) . ?
C113 H113 0.95 . ?
C114 C115 1.392(2) . ?
C114 H114 0.95 . ?
C115 C116 1.385(2) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 O121 1.4552(16) . ?
C121 C122 1.5291(19) . ?
C121 C126 1.5435(17) . ?
O121 H121 0.795(14) . ?
C122 C123 1.528(2) . ?
C122 H12A 0.99 . ?
C122 H12B 0.99 . ?
C123 C124 1.531(2) . ?
C123 H12C 0.99 . ?
C123 H12D 0.99 . ?
C124 C125 1.523(2) . ?
C124 H12E 0.99 . ?
C124 H12F 0.99 . ?
C125 C126 1.521(2) . ?
C125 H12G 0.99 . ?
C125 H12H 0.99 . ?
C126 H12I 0.99 . ?
C126 H12J 0.99 . ?
C2 N2 1.2828(16) . ?
C2 C211 1.4817(19) . ?
C2 C221 1.5316(18) . ?
N2 O2 1.3954(14) . ?
O2 H2 0.84 . ?
C211 C216 1.387(2) . ?
C211 C212 1.395(2) . ?
C212 C213 1.386(2) . ?
C212 H212 0.95 . ?
C213 C214 1.378(2) . ?
C213 H213 0.95 . ?
C214 C215 1.387(2) . ?
C214 H214 0.95 . ?
C215 C216 1.386(2) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 O221 1.4537(16) . ?
C221 C222 1.5327(19) . ?
C221 C226 1.5362(19) . ?
O221 H221 0.809(14) . ?
C222 C223 1.5318(19) . ?
C222 H22A 0.99 . ?
C222 H22B 0.99 . ?
C223 C224 1.521(2) . ?
C223 H22C 0.99 . ?
C223 H22D 0.99 . ?
C224 C225 1.526(2) . ?
C224 H22E 0.99 . ?
C224 H22F 0.99 . ?
C225 C226 1.5312(18) . ?
C225 H22G 0.99 . ?
C225 H22H 0.99 . ?
C226 H22I 0.99 . ?
C226 H22J 0.99 . ?
O10 H10A 0.855(14) . ?
O10 H10B 0.803(15) . ?
N3 O33 1.2468(16) . ?
N3 O31 1.2530(15) . ?
N3 O32 1.2678(15) . ?
N4 O43 1.2207(15) . ?
N4 O42 1.2522(15) . ?
N4 O41 1.2936(14) . ?

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
O10 Ni1 N2 94.98(4) . . ?
O10 Ni1 N1 93.87(4) . . ?
N2 Ni1 N1 169.43(4) . . ?
O10 Ni1 O41 89.59(4) . . ?
N2 Ni1 O41 101.97(4) . . ?
N1 Ni1 O41 83.84(4) . . ?
O10 Ni1 O221 170.08(4) . . ?
N2 Ni1 O221 75.31(4) . . ?
N1 Ni1 O221 96.00(4) . . ?
O41 Ni1 O221 90.43(4) . . ?
O10 Ni1 O121 88.90(4) . . ?
N2 Ni1 O121 98.78(4) . . ?
N1 Ni1 O121 75.62(4) . . ?
O41 Ni1 O121 159.25(4) . . ?
O221 Ni1 O121 94.55(4) . . ?
N1 C1 C111 122.30(13) . . ?
N1 C1 C121 115.62(12) . . ?
C111 C1 C121 121.70(12) . . ?
C1 N1 O1 114.71(12) . . ?
C1 N1 Ni1 122.29(10) . . ?
O1 N1 Ni1 122.98(8) . . ?
N1 O1 H1 109.5 . . ?
C112 C111 C116 118.89(13) . . ?
C112 C111 C1 121.66(12) . . ?
C116 C111 C1 119.44(12) . . ?
C113 C112 C111 120.52(13) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C112 C113 C114 120.32(13) . . ?
C112 C113 H113 119.8 . . ?
C114 C113 H113 119.8 . . ?
C113 C114 C115 119.58(14) . . ?
C113 C114 H114 120.2 . . ?
C115 C114 H114 120.2 . . ?
C116 C115 C114 120.32(14) . . ?
C116 C115 H115 119.8 . . ?
C114 C115 H115 119.8 . . ?
C115 C116 C111 120.37(13) . . ?
C115 C116 H116 119.8 . . ?
C111 C116 H116 119.8 . . ?
O121 C121 C1 107.51(11) . . ?
O121 C121 C122 110.60(11) . . ?
C1 C121 C122 112.96(11) . . ?
O121 C121 C126 107.74(10) . . ?
C1 C121 C126 106.95(11) . . ?
C122 C121 C126 110.85(11) . . ?
C121 O121 Ni1 118.73(8) . . ?
C121 O121 H121 112.6(14) . . ?
Ni1 O121 H121 116.0(14) . . ?
C123 C122 C121 113.05(11) . . ?
C123 C122 H12A 109 . . ?
C121 C122 H12A 109 . . ?
C123 C122 H12B 109 . . ?
C121 C122 H12B 109 . . ?
H12A C122 H12B 107.8 . . ?
C122 C123 C124 111.35(13) . . ?
C122 C123 H12C 109.4 . . ?
C124 C123 H12C 109.4 . . ?
C122 C123 H12D 109.4 . . ?
C124 C123 H12D 109.4 . . ?
H12C C123 H12D 108 . . ?
C125 C124 C123 110.46(12) . . ?
C125 C124 H12E 109.6 . . ?
C123 C124 H12E 109.6 . . ?
C125 C124 H12F 109.6 . . ?
C123 C124 H12F 109.6 . . ?
H12E C124 H12F 108.1 . . ?
C126 C125 C124 110.88(12) . . ?
C126 C125 H12G 109.5 . . ?
C124 C125 H12G 109.5 . . ?
C126 C125 H12H 109.5 . . ?
C124 C125 H12H 109.5 . . ?
H12G C125 H12H 108.1 . . ?
C125 C126 C121 112.55(12) . . ?
C125 C126 H12I 109.1 . . ?
C121 C126 H12I 109.1 . . ?
C125 C126 H12J 109.1 . . ?
C121 C126 H12J 109.1 . . ?
H12I C126 H12J 107.8 . . ?
N2 C2 C211 124.06(12) . . ?
N2 C2 C221 115.59(12) . . ?
C211 C2 C221 120.31(11) . . ?
C2 N2 O2 113.95(11) . . ?
C2 N2 Ni1 120.83(9) . . ?
O2 N2 Ni1 125.14(8) . . ?
N2 O2 H2 109.5 . . ?
C216 C211 C212 119.29(13) . . ?
C216 C211 C2 122.12(13) . . ?
C212 C211 C2 118.47(13) . . ?
C213 C212 C211 120.20(15) . . ?
C213 C212 H212 119.9 . . ?
C211 C212 H212 119.9 . . ?
C214 C213 C212 120.33(15) . . ?
C214 C213 H213 119.8 . . ?
C212 C213 H213 119.8 . . ?
C213 C214 C215 119.68(15) . . ?
C213 C214 H214 120.2 . . ?
C215 C214 H214 120.2 . . ?
C216 C215 C214 120.45(15) . . ?
C216 C215 H215 119.8 . . ?
C214 C215 H215 119.8 . . ?
C215 C216 C211 120.04(14) . . ?
C215 C216 H216 120 . . ?
C211 C216 H216 120 . . ?
O221 C221 C2 104.51(10) . . ?
O221 C221 C222 110.08(12) . . ?
C2 C221 C222 110.96(11) . . ?
O221 C221 C226 110.49(11) . . ?
C2 C221 C226 109.88(11) . . ?
C222 C221 C226 110.76(10) . . ?
C221 O221 Ni1 116.51(8) . . ?
C221 O221 H221 112.9(13) . . ?
Ni1 O221 H221 119.0(13) . . ?
C223 C222 C221 112.31(11) . . ?
C223 C222 H22A 109.1 . . ?
C221 C222 H22A 109.1 . . ?
C223 C222 H22B 109.1 . . ?
C221 C222 H22B 109.1 . . ?
H22A C222 H22B 107.9 . . ?
C224 C223 C222 110.59(13) . . ?
C224 C223 H22C 109.5 . . ?
C222 C223 H22C 109.5 . . ?
C224 C223 H22D 109.5 . . ?
C222 C223 H22D 109.5 . . ?
H22C C223 H22D 108.1 . . ?
C223 C224 C225 111.22(11) . . ?
C223 C224 H22E 109.4 . . ?
C225 C224 H22E 109.4 . . ?
C223 C224 H22F 109.4 . . ?
C225 C224 H22F 109.4 . . ?
H22E C224 H22F 108 . . ?
C224 C225 C226 111.13(12) . . ?
C224 C225 H22G 109.4 . . ?
C226 C225 H22G 109.4 . . ?
C224 C225 H22H 109.4 . . ?
C226 C225 H22H 109.4 . . ?
H22G C225 H22H 108 . . ?
C225 C226 C221 112.51(12) . . ?
C225 C226 H22I 109.1 . . ?
C221 C226 H22I 109.1 . . ?
C225 C226 H22J 109.1 . . ?
C221 C226 H22J 109.1 . . ?
H22I C226 H22J 107.8 . . ?
Ni1 O10 H10A 117.6(12) . . ?
Ni1 O10 H10B 122.6(16) . . ?
H10A O10 H10B 107(2) . . ?
O33 N3 O31 120.39(12) . . ?
O33 N3 O32 119.79(11) . . ?
O31 N3 O32 119.82(13) . . ?
O43 N4 O42 122.77(11) . . ?
O43 N4 O41 120.20(12) . . ?
O42 N4 O41 117.03(12) . . ?
N4 O41 Ni1 127.71(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O41 0.84 2.09 2.7239(14) 132 .
O2 H2 O32 0.84 2.06 2.8187(13) 149.3 2_666
O10 H10A O32 0.855(14) 1.844(15) 2.6964(16) 175.0(18) .
O10 H10B O33 0.803(15) 1.932(15) 2.7278(14) 171(2) 2_666
O221 H221 O42 0.809(14) 1.932(15) 2.7025(14) 158.9(18) 2_667
O121 H121 O31 0.795(14) 1.948(15) 2.7061(16) 159.2(19) .

#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mojvh5

_database_code_depnum_ccdc_archive 'CCDC 1024907'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

_audit_creation_date             2011-05-11T13:51:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C26 H36 N4 O11 Zn'
_chemical_formula_moiety         'C26 H36 N3 O8 Zn, N O3'
_chemical_formula_weight         645.96

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0303(3)
_cell_length_b                   11.2503(3)
_cell_length_c                   12.6469(3)
_cell_angle_alpha                69.043(2)
_cell_angle_beta                 78.916(2)
_cell_angle_gamma                87.910(2)
_cell_volume                     1437.36(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29034
_cell_measurement_theta_min      3.7536
_cell_measurement_theta_max      40.9482

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0736
-1 0 0 0.025
-2 0 -1 0.0274
1 0 1 0.1267
-2 0 1 0.0946
0 0 -1 0.0871
0 1 1 0.2591
0 -1 -1 0.2567
-1 2 -1 0.2126
1 -2 1 0.309
1 1 -1 0.1367

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_T_max  0.923

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      -0.0421079678
_diffrn_orient_matrix_ub_12      -0.0413168485
_diffrn_orient_matrix_ub_13      -0.0070916959
_diffrn_orient_matrix_ub_21      -0.0479294655
_diffrn_orient_matrix_ub_22      0.0176075564
_diffrn_orient_matrix_ub_23      0.0371481522
_diffrn_orient_matrix_ub_31      -0.0147617378
_diffrn_orient_matrix_ub_32      0.050523497
_diffrn_orient_matrix_ub_33      -0.0481398087
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_number            65578
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.77
_diffrn_reflns_theta_max         41.13
_diffrn_reflns_theta_full        40.5
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_reflns_number_total             18607
_reflns_number_gt                13885
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

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

O-H distances of the hydrogen atoms on the water molecules and on the
NOH groups were restrained to ideal values.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         18607
_refine_ls_number_parameters     399
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.067
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.064

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Zn1 Zn 0.594622(8) 0.475253(7) 0.793436(7) 0.00958(2) Uani 1 1 d . . .
C1 C 0.67234(6) 0.21569(6) 0.93310(6) 0.01015(10) Uani 1 1 d . . .
N1 N 0.59507(5) 0.30265(5) 0.93568(5) 0.01036(9) Uani 1 1 d . . .
O1 O 0.50611(5) 0.27195(5) 1.03745(4) 0.01351(9) Uani 1 1 d . . .
H1 H 0.4643 0.3361 1.0367 0.048(4) Uiso 1 1 calc R . .
C111 C 0.67119(6) 0.09430(6) 1.03335(6) 0.01113(11) Uani 1 1 d . . .
C112 C 0.64076(7) -0.02295(6) 1.02803(6) 0.01291(11) Uani 1 1 d . . .
H112 H 0.6228 -0.0267 0.9587 0.015 Uiso 1 1 calc R . .
C113 C 0.63679(7) -0.13421(7) 1.12429(7) 0.01624(13) Uani 1 1 d . . .
H113 H 0.6163 -0.2136 1.1202 0.019 Uiso 1 1 calc R . .
C114 C 0.66265(8) -0.12969(7) 1.22609(7) 0.01807(14) Uani 1 1 d . . .
H114 H 0.6599 -0.2057 1.2915 0.022 Uiso 1 1 calc R . .
C115 C 0.69260(8) -0.01316(7) 1.23196(7) 0.01755(13) Uani 1 1 d . . .
H115 H 0.71 -0.0099 1.3016 0.021 Uiso 1 1 calc R . .
C116 C 0.69706(7) 0.09845(7) 1.13615(6) 0.01451(12) Uani 1 1 d . . .
H116 H 0.7177 0.1776 1.1406 0.017 Uiso 1 1 calc R . .
C121 C 0.77610(6) 0.24973(6) 0.82642(6) 0.01084(10) Uani 1 1 d . . .
O121 O 0.74984(5) 0.37269(5) 0.74707(5) 0.01341(9) Uani 1 1 d D . .
H121 H 0.7675(11) 0.3791(12) 0.6825(9) 0.029(3) Uiso 1 1 d D . .
C122 C 0.78802(7) 0.15044(7) 0.76812(6) 0.01406(12) Uani 1 1 d . . .
H12A H 0.7137 0.1514 0.7346 0.017 Uiso 1 1 calc R . .
H12B H 0.7916 0.0647 0.827 0.017 Uiso 1 1 calc R . .
C123 C 0.90362(7) 0.17525(8) 0.67255(7) 0.01776(13) Uani 1 1 d . . .
H12C H 0.9111 0.105 0.6421 0.021 Uiso 1 1 calc R . .
H12D H 0.8949 0.2553 0.6084 0.021 Uiso 1 1 calc R . .
C124 C 1.02060(8) 0.18538(9) 0.71769(8) 0.02197(15) Uani 1 1 d . . .
H12E H 1.0336 0.1027 0.777 0.026 Uiso 1 1 calc R . .
H12F H 1.093 0.2051 0.6536 0.026 Uiso 1 1 calc R . .
C125 C 1.00975(7) 0.28928(8) 0.76985(7) 0.01967(14) Uani 1 1 d . . .
H12G H 1.0032 0.3729 0.7091 0.024 Uiso 1 1 calc R . .
H12H H 1.085 0.2925 0.8007 0.024 Uiso 1 1 calc R . .
C126 C 0.89631(7) 0.26347(7) 0.86664(6) 0.01459(12) Uani 1 1 d . . .
H12I H 0.889 0.3343 0.8964 0.018 Uiso 1 1 calc R . .
H12J H 0.9076 0.1843 0.9308 0.018 Uiso 1 1 calc R . .
C2 C 0.70976(6) 0.73619(6) 0.67003(6) 0.01037(10) Uani 1 1 d . . .
N2 N 0.63789(6) 0.65430(5) 0.66187(5) 0.01132(9) Uani 1 1 d . . .
O2 O 0.58538(5) 0.69752(5) 0.56367(5) 0.01488(9) Uani 1 1 d . . .
H2 H 0.5239 0.6503 0.5732 0.036(3) Uiso 1 1 calc R . .
C211 C 0.72589(6) 0.87109(6) 0.58938(6) 0.01183(11) Uani 1 1 d . . .
C212 C 0.62800(7) 0.95214(7) 0.59562(7) 0.01885(14) Uani 1 1 d . . .
H212 H 0.5521 0.9198 0.6474 0.023 Uiso 1 1 calc R . .
C213 C 0.64169(9) 1.08030(7) 0.52594(8) 0.02396(17) Uani 1 1 d . . .
H213 H 0.5753 1.1355 0.5309 0.029 Uiso 1 1 calc R . .
C214 C 0.75206(9) 1.12817(7) 0.44892(8) 0.02314(17) Uani 1 1 d . . .
H214 H 0.7611 1.2157 0.4013 0.028 Uiso 1 1 calc R . .
C215 C 0.84869(8) 1.04735(7) 0.44207(7) 0.02038(15) Uani 1 1 d . . .
H215 H 0.9239 1.0796 0.3891 0.024 Uiso 1 1 calc R . .
C216 C 0.83631(7) 0.91901(7) 0.51246(6) 0.01497(12) Uani 1 1 d . . .
H216 H 0.9032 0.8643 0.5079 0.018 Uiso 1 1 calc R . .
C221 C 0.77620(6) 0.68972(6) 0.77272(6) 0.01010(10) Uani 1 1 d . . .
O221 O 0.69993(5) 0.58329(5) 0.85712(4) 0.01162(8) Uani 1 1 d D . .
H221 H 0.7264(11) 0.5470(12) 0.9118(10) 0.034(3) Uiso 1 1 d D . .
C222 C 0.78460(7) 0.79458(6) 0.82247(6) 0.01265(11) Uani 1 1 d . . .
H22A H 0.8242 0.8723 0.7601 0.015 Uiso 1 1 calc R . .
H22B H 0.7002 0.8156 0.8526 0.015 Uiso 1 1 calc R . .
C223 C 0.85897(7) 0.75393(7) 0.91972(6) 0.01574(12) Uani 1 1 d . . .
H22C H 0.8659 0.8254 0.9467 0.019 Uiso 1 1 calc R . .
H22D H 0.8152 0.6814 0.9856 0.019 Uiso 1 1 calc R . .
C224 C 0.98827(7) 0.71497(7) 0.87762(7) 0.01728(13) Uani 1 1 d . . .
H22E H 1.0344 0.7896 0.8163 0.021 Uiso 1 1 calc R . .
H22F H 1.0336 0.686 0.9423 0.021 Uiso 1 1 calc R . .
C225 C 0.98149(7) 0.60841(7) 0.83074(7) 0.01550(12) Uani 1 1 d . . .
H22G H 0.9434 0.5308 0.8943 0.019 Uiso 1 1 calc R . .
H22H H 1.0662 0.5885 0.8002 0.019 Uiso 1 1 calc R . .
C226 C 0.90554(6) 0.64570(6) 0.73460(6) 0.01243(11) Uani 1 1 d . . .
H22I H 0.8969 0.5717 0.7114 0.015 Uiso 1 1 calc R . .
H22J H 0.9503 0.7152 0.6665 0.015 Uiso 1 1 calc R . .
O10 O 0.49814(5) 0.41318(5) 0.69928(5) 0.01540(10) Uani 1 1 d D . .
H10A H 0.5391(13) 0.4056(14) 0.6433(11) 0.049(4) Uiso 1 1 d D . .
H10B H 0.4255(11) 0.4329(13) 0.6896(12) 0.041(4) Uiso 1 1 d D . .
N3 N 0.71465(6) 0.46345(6) 0.45288(6) 0.01698(11) Uani 1 1 d . . .
O31 O 0.79353(6) 0.46137(7) 0.51232(5) 0.02608(13) Uani 1 1 d . . .
O32 O 0.61598(5) 0.39480(5) 0.49826(5) 0.01786(10) Uani 1 1 d . . .
O33 O 0.73136(6) 0.53323(7) 0.34869(5) 0.02638(14) Uani 1 1 d . . .
N4 N 0.34661(6) 0.57527(5) 0.86270(5) 0.01207(10) Uani 1 1 d . . .
O41 O 0.43088(5) 0.49606(5) 0.89747(5) 0.01491(10) Uani 1 1 d . . .
O42 O 0.25102(5) 0.57278(5) 0.93533(5) 0.01576(10) Uani 1 1 d . . .
O43 O 0.36266(6) 0.64925(6) 0.76218(5) 0.02106(12) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Zn1 O10 2.0431(6) . ?
Zn1 O41 2.0794(5) . ?
Zn1 N2 2.1026(6) . ?
Zn1 N1 2.1239(6) . ?
Zn1 O121 2.1355(5) . ?
Zn1 O221 2.1536(5) . ?
C1 N1 1.2790(8) . ?
C1 C111 1.4930(9) . ?
C1 C121 1.5315(9) . ?
N1 O1 1.3999(7) . ?
O1 H1 0.84 . ?
C111 C116 1.4003(10) . ?
C111 C112 1.4006(9) . ?
C112 C113 1.3944(10) . ?
C112 H112 0.95 . ?
C113 C114 1.3895(11) . ?
C113 H113 0.95 . ?
C114 C115 1.3943(11) . ?
C114 H114 0.95 . ?
C115 C116 1.3930(10) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 O121 1.4471(8) . ?
C121 C122 1.5330(9) . ?
C121 C126 1.5398(10) . ?
O121 H121 0.780(11) . ?
C122 C123 1.5351(10) . ?
C122 H12A 0.99 . ?
C122 H12B 0.99 . ?
C123 C124 1.5312(12) . ?
C123 H12C 0.99 . ?
C123 H12D 0.99 . ?
C124 C125 1.5254(12) . ?
C124 H12E 0.99 . ?
C124 H12F 0.99 . ?
C125 C126 1.5270(11) . ?
C125 H12G 0.99 . ?
C125 H12H 0.99 . ?
C126 H12I 0.99 . ?
C126 H12J 0.99 . ?
C2 N2 1.2809(9) . ?
C2 C211 1.4893(9) . ?
C2 C221 1.5328(9) . ?
N2 O2 1.3922(8) . ?
O2 H2 0.84 . ?
C211 C216 1.3919(10) . ?
C211 C212 1.3966(10) . ?
C212 C213 1.3907(11) . ?
C212 H212 0.95 . ?
C213 C214 1.3920(14) . ?
C213 H213 0.95 . ?
C214 C215 1.3857(13) . ?
C214 H214 0.95 . ?
C215 C216 1.3944(10) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 O221 1.4473(8) . ?
C221 C222 1.5354(9) . ?
C221 C226 1.5388(9) . ?
O221 H221 0.773(11) . ?
C222 C223 1.5340(10) . ?
C222 H22A 0.99 . ?
C222 H22B 0.99 . ?
C223 C224 1.5294(11) . ?
C223 H22C 0.99 . ?
C223 H22D 0.99 . ?
C224 C225 1.5253(11) . ?
C224 H22E 0.99 . ?
C224 H22F 0.99 . ?
C225 C226 1.5354(10) . ?
C225 H22G 0.99 . ?
C225 H22H 0.99 . ?
C226 H22I 0.99 . ?
C226 H22J 0.99 . ?
O10 H10A 0.794(12) . ?
O10 H10B 0.843(11) . ?
N3 O31 1.2491(9) . ?
N3 O33 1.2505(9) . ?
N3 O32 1.2706(9) . ?
N4 O43 1.2278(8) . ?
N4 O42 1.2520(8) . ?
N4 O41 1.2914(7) . ?

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
O10 Zn1 O41 90.74(2) . . ?
O10 Zn1 N2 93.13(2) . . ?
O41 Zn1 N2 105.94(2) . . ?
O10 Zn1 N1 99.38(2) . . ?
O41 Zn1 N1 81.61(2) . . ?
N2 Zn1 N1 165.36(2) . . ?
O10 Zn1 O121 89.36(2) . . ?
O41 Zn1 O121 154.22(2) . . ?
N2 Zn1 O121 99.78(2) . . ?
N1 Zn1 O121 72.96(2) . . ?
O10 Zn1 O221 166.04(2) . . ?
O41 Zn1 O221 92.18(2) . . ?
N2 Zn1 O221 72.94(2) . . ?
N1 Zn1 O221 94.55(2) . . ?
O121 Zn1 O221 93.89(2) . . ?
N1 C1 C111 122.36(6) . . ?
N1 C1 C121 115.89(6) . . ?
C111 C1 C121 121.37(5) . . ?
C1 N1 O1 114.60(5) . . ?
C1 N1 Zn1 122.83(5) . . ?
O1 N1 Zn1 122.47(4) . . ?
N1 O1 H1 109.5 . . ?
C116 C111 C112 119.35(6) . . ?
C116 C111 C1 119.17(6) . . ?
C112 C111 C1 121.44(6) . . ?
C113 C112 C111 120.09(7) . . ?
C113 C112 H112 120 . . ?
C111 C112 H112 120 . . ?
C114 C113 C112 120.37(7) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C113 C114 C115 119.76(7) . . ?
C113 C114 H114 120.1 . . ?
C115 C114 H114 120.1 . . ?
C116 C115 C114 120.26(7) . . ?
C116 C115 H115 119.9 . . ?
C114 C115 H115 119.9 . . ?
C115 C116 C111 120.16(7) . . ?
C115 C116 H116 119.9 . . ?
C111 C116 H116 119.9 . . ?
O121 C121 C1 107.20(5) . . ?
O121 C121 C122 110.40(5) . . ?
C1 C121 C122 112.92(6) . . ?
O121 C121 C126 108.40(6) . . ?
C1 C121 C126 106.72(6) . . ?
C122 C121 C126 110.99(6) . . ?
C121 O121 Zn1 120.72(4) . . ?
C121 O121 H121 113.5(9) . . ?
Zn1 O121 H121 117.1(9) . . ?
C121 C122 C123 112.34(6) . . ?
C121 C122 H12A 109.1 . . ?
C123 C122 H12A 109.1 . . ?
C121 C122 H12B 109.1 . . ?
C123 C122 H12B 109.1 . . ?
H12A C122 H12B 107.9 . . ?
C124 C123 C122 111.29(7) . . ?
C124 C123 H12C 109.4 . . ?
C122 C123 H12C 109.4 . . ?
C124 C123 H12D 109.4 . . ?
C122 C123 H12D 109.4 . . ?
H12C C123 H12D 108 . . ?
C125 C124 C123 110.71(6) . . ?
C125 C124 H12E 109.5 . . ?
C123 C124 H12E 109.5 . . ?
C125 C124 H12F 109.5 . . ?
C123 C124 H12F 109.5 . . ?
H12E C124 H12F 108.1 . . ?
C124 C125 C126 110.67(7) . . ?
C124 C125 H12G 109.5 . . ?
C126 C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
C126 C125 H12H 109.5 . . ?
H12G C125 H12H 108.1 . . ?
C125 C126 C121 112.45(6) . . ?
C125 C126 H12I 109.1 . . ?
C121 C126 H12I 109.1 . . ?
C125 C126 H12J 109.1 . . ?
C121 C126 H12J 109.1 . . ?
H12I C126 H12J 107.8 . . ?
N2 C2 C211 123.46(6) . . ?
N2 C2 C221 116.11(6) . . ?
C211 C2 C221 120.37(6) . . ?
C2 N2 O2 114.41(5) . . ?
C2 N2 Zn1 121.78(5) . . ?
O2 N2 Zn1 123.66(4) . . ?
N2 O2 H2 109.5 . . ?
C216 C211 C212 119.68(6) . . ?
C216 C211 C2 122.09(6) . . ?
C212 C211 C2 118.17(6) . . ?
C213 C212 C211 119.92(8) . . ?
C213 C212 H212 120 . . ?
C211 C212 H212 120 . . ?
C212 C213 C214 120.38(8) . . ?
C212 C213 H213 119.8 . . ?
C214 C213 H213 119.8 . . ?
C215 C214 C213 119.61(7) . . ?
C215 C214 H214 120.2 . . ?
C213 C214 H214 120.2 . . ?
C214 C215 C216 120.42(8) . . ?
C214 C215 H215 119.8 . . ?
C216 C215 H215 119.8 . . ?
C211 C216 C215 119.97(7) . . ?
C211 C216 H216 120 . . ?
C215 C216 H216 120 . . ?
O221 C221 C2 104.73(5) . . ?
O221 C221 C222 110.03(5) . . ?
C2 C221 C222 110.91(5) . . ?
O221 C221 C226 110.52(5) . . ?
C2 C221 C226 109.47(5) . . ?
C222 C221 C226 111.00(6) . . ?
C221 O221 Zn1 117.39(4) . . ?
C221 O221 H221 115.2(10) . . ?
Zn1 O221 H221 117.9(10) . . ?
C223 C222 C221 111.97(5) . . ?
C223 C222 H22A 109.2 . . ?
C221 C222 H22A 109.2 . . ?
C223 C222 H22B 109.2 . . ?
C221 C222 H22B 109.2 . . ?
H22A C222 H22B 107.9 . . ?
C224 C223 C222 110.62(6) . . ?
C224 C223 H22C 109.5 . . ?
C222 C223 H22C 109.5 . . ?
C224 C223 H22D 109.5 . . ?
C222 C223 H22D 109.5 . . ?
H22C C223 H22D 108.1 . . ?
C225 C224 C223 111.10(6) . . ?
C225 C224 H22E 109.4 . . ?
C223 C224 H22E 109.4 . . ?
C225 C224 H22F 109.4 . . ?
C223 C224 H22F 109.4 . . ?
H22E C224 H22F 108 . . ?
C224 C225 C226 111.58(6) . . ?
C224 C225 H22G 109.3 . . ?
C226 C225 H22G 109.3 . . ?
C224 C225 H22H 109.3 . . ?
C226 C225 H22H 109.3 . . ?
H22G C225 H22H 108 . . ?
C225 C226 C221 112.20(6) . . ?
C225 C226 H22I 109.2 . . ?
C221 C226 H22I 109.2 . . ?
C225 C226 H22J 109.2 . . ?
C221 C226 H22J 109.2 . . ?
H22I C226 H22J 107.9 . . ?
Zn1 O10 H10A 114.3(11) . . ?
Zn1 O10 H10B 125.5(9) . . ?
H10A O10 H10B 111.2(14) . . ?
O31 N3 O33 120.61(7) . . ?
O31 N3 O32 120.05(7) . . ?
O33 N3 O32 119.34(7) . . ?
O43 N4 O42 122.89(6) . . ?
O43 N4 O41 119.88(6) . . ?
O42 N4 O41 117.23(6) . . ?
N4 O41 Zn1 125.05(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O41 0.84 2.1 2.7201(7) 130.3 .
O2 H2 O32 0.84 2.09 2.8363(8) 147.5 2_666
O10 H10A O32 0.794(12) 1.911(12) 2.6985(8) 171.3(15) .
O10 H10B O33 0.843(11) 1.875(12) 2.7124(9) 171.8(14) 2_666
O221 H221 O42 0.773(11) 1.978(11) 2.7287(7) 163.8(13) 2_667
O121 H121 O31 0.780(11) 1.982(11) 2.7218(8) 158.3(12) .

#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mojvh3
_database_code_depnum_ccdc_archive 'CCDC 1024908'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

_audit_creation_date             2011-03-18T17:52:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C26 H34 Mn N4 O10'
_chemical_formula_moiety         'C26 H34 Mn N4 O10'
_chemical_formula_weight         617.51

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-p 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6575(8)
_cell_length_b                   11.8208(9)
_cell_length_c                   12.1533(9)
_cell_angle_alpha                81.878(6)
_cell_angle_beta                 74.254(6)
_cell_angle_gamma                78.403(6)
_cell_volume                     1437.42(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5145
_cell_measurement_theta_min      2.9751
_cell_measurement_theta_max      31.898

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            pale_pink
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             646
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0406
0 -1 -1 0.0969
0 1 -1 0.0531
1 0 1 0.0578
-1 0 -1 0.0585
0 0 1 0.0099
0 0 -1 0.0416
0 -2 -1 0.1142

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.977

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      -0.0507526
_diffrn_orient_matrix_ub_12      -0.0285328
_diffrn_orient_matrix_ub_13      0.0363595
_diffrn_orient_matrix_ub_21      0.0414692
_diffrn_orient_matrix_ub_22      -0.0544233
_diffrn_orient_matrix_ub_23      -0.010226
_diffrn_orient_matrix_ub_31      0.0250927
_diffrn_orient_matrix_ub_32      0.0028543
_diffrn_orient_matrix_ub_33      0.0477682
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_number            16101
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         31.97
_diffrn_reflns_theta_full        30
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.924
_reflns_number_total             9207
_reflns_number_gt                6837
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0385P)²+0.2410P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9207
_refine_ls_number_parameters     382
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.38
_refine_diff_density_rms         0.072

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 0.53123(3) 0.76467(2) 0.48826(2) 0.01771(8) Uani 1 1 d . . .
N10 N 0.34748(16) 0.95162(14) 0.38012(13) 0.0205(3) Uani 1 1 d . . .
O11 O 0.40197(15) 0.92637(12) 0.46443(11) 0.0265(3) Uani 1 1 d . . .
O12 O 0.37071(17) 0.88194(15) 0.30891(13) 0.0412(4) Uani 1 1 d . . .
O13 O 0.27217(14) 1.04630(12) 0.37477(12) 0.0268(3) Uani 1 1 d . . .
N20 N 0.33626(18) 0.61900(15) 0.52032(16) 0.0278(4) Uani 1 1 d . . .
O21 O 0.44423(16) 0.62971(14) 0.44495(13) 0.0338(4) Uani 1 1 d . . .
O22 O 0.30021(19) 0.68276(16) 0.59840(17) 0.0535(5) Uani 1 1 d . . .
O23 O 0.27261(14) 0.54565(13) 0.51060(14) 0.0314(3) Uani 1 1 d . . .
C1 C 0.76490(18) 0.76532(15) 0.26324(16) 0.0185(4) Uani 1 1 d . . .
N1 N 0.65053(17) 0.73913(15) 0.30559(14) 0.0242(4) Uani 1 1 d . . .
O1 O 0.60053(16) 0.69807(15) 0.22686(13) 0.0357(4) Uani 1 1 d . . .
H1 H 0.5214 0.6905 0.2567 0.070(10) Uiso 1 1 calc R . .
C111 C 0.83536(19) 0.75870(16) 0.13942(16) 0.0204(4) Uani 1 1 d . . .
C112 C 0.9233(2) 0.66013(18) 0.10104(17) 0.0264(4) Uani 1 1 d . . .
H112 H 0.9405 0.5956 0.1543 0.032 Uiso 1 1 calc R . .
C113 C 0.9857(2) 0.65552(19) -0.01446(19) 0.0323(5) Uani 1 1 d . . .
H113 H 1.0469 0.5884 -0.0398 0.039 Uiso 1 1 calc R . .
C114 C 0.9598(2) 0.7479(2) -0.09313(18) 0.0319(5) Uani 1 1 d . . .
H114 H 1.0023 0.7442 -0.1724 0.038 Uiso 1 1 calc R . .
C115 C 0.8716(2) 0.8453(2) -0.05554(19) 0.0373(5) Uani 1 1 d . . .
H115 H 0.8528 0.9088 -0.1093 0.045 Uiso 1 1 calc R . .
C116 C 0.8099(2) 0.85125(19) 0.06051(18) 0.0322(5) Uani 1 1 d . . .
H116 H 0.75 0.9191 0.0858 0.039 Uiso 1 1 calc R . .
C121 C 0.82696(18) 0.80273(16) 0.34904(15) 0.0186(4) Uani 1 1 d . . .
O121 O 0.71542(13) 0.84539(11) 0.44007(11) 0.0197(3) Uani 1 1 d D . .
C122 C 0.91049(19) 0.89697(17) 0.29508(17) 0.0228(4) Uani 1 1 d . . .
H12A H 0.975 0.8709 0.2241 0.027 Uiso 1 1 calc R . .
H12B H 0.8521 0.9682 0.2735 0.027 Uiso 1 1 calc R . .
C123 C 0.9850(2) 0.92543(19) 0.37602(18) 0.0296(5) Uani 1 1 d . . .
H12C H 1.0432 0.9816 0.3349 0.035 Uiso 1 1 calc R . .
H12D H 0.9206 0.9623 0.4418 0.035 Uiso 1 1 calc R . .
C124 C 1.0681(2) 0.8175(2) 0.42056(19) 0.0325(5) Uani 1 1 d . . .
H12E H 1.1391 0.7854 0.3559 0.039 Uiso 1 1 calc R . .
H12F H 1.1103 0.8386 0.4763 0.039 Uiso 1 1 calc R . .
C125 C 0.9834(2) 0.72601(19) 0.47835(18) 0.0296(5) Uani 1 1 d . . .
H12G H 0.9177 0.7554 0.5474 0.035 Uiso 1 1 calc R . .
H12H H 1.0402 0.6554 0.5033 0.035 Uiso 1 1 calc R . .
C126 C 0.91137(19) 0.69532(17) 0.39667(17) 0.0234(4) Uani 1 1 d . . .
H12I H 0.8535 0.6388 0.4378 0.028 Uiso 1 1 calc R . .
H12J H 0.9772 0.658 0.3319 0.028 Uiso 1 1 calc R . .
C2 C 0.49274(18) 0.76845(15) 0.75248(15) 0.0170(3) Uani 1 1 d . . .
N2 N 0.47391(15) 0.83281(13) 0.66292(13) 0.0188(3) Uani 1 1 d . . .
O2 O 0.39092(14) 0.93862(11) 0.68862(11) 0.0237(3) Uani 1 1 d . . .
H2 H 0.377 0.9761 0.6278 0.058(9) Uiso 1 1 calc R . .
C211 C 0.42470(19) 0.80174(15) 0.87001(15) 0.0193(4) Uani 1 1 d . . .
C212 C 0.4875(2) 0.84364(17) 0.93852(16) 0.0230(4) Uani 1 1 d . . .
H212 H 0.578 0.8514 0.9108 0.028 Uiso 1 1 calc R . .
C213 C 0.4177(2) 0.87408(17) 1.04740(17) 0.0254(4) Uani 1 1 d . . .
H213 H 0.461 0.9014 1.0946 0.031 Uiso 1 1 calc R . .
C214 C 0.2856(2) 0.86473(17) 1.08738(16) 0.0259(4) Uani 1 1 d . . .
H214 H 0.2384 0.8847 1.1623 0.031 Uiso 1 1 calc R . .
C215 C 0.2222(2) 0.82612(18) 1.01803(17) 0.0271(4) Uani 1 1 d . . .
H215 H 0.1307 0.8217 1.0447 0.032 Uiso 1 1 calc R . .
C216 C 0.2915(2) 0.79401(17) 0.91014(16) 0.0238(4) Uani 1 1 d . . .
H216 H 0.2477 0.7666 0.8633 0.029 Uiso 1 1 calc R . .
C221 C 0.58688(19) 0.65359(16) 0.73351(15) 0.0190(4) Uani 1 1 d . . .
O221 O 0.61081(14) 0.63858(12) 0.61292(11) 0.0236(3) Uani 1 1 d D . .
C222 C 0.52612(19) 0.55310(16) 0.80864(17) 0.0222(4) Uani 1 1 d . . .
H22A H 0.4492 0.5423 0.7828 0.027 Uiso 1 1 calc R . .
H22B H 0.4938 0.5731 0.8891 0.027 Uiso 1 1 calc R . .
C223 C 0.6250(2) 0.43913(17) 0.80400(18) 0.0254(4) Uani 1 1 d . . .
H22C H 0.5842 0.3796 0.8605 0.031 Uiso 1 1 calc R . .
H22D H 0.6453 0.4118 0.7267 0.031 Uiso 1 1 calc R . .
C224 C 0.7528(2) 0.45240(18) 0.82959(19) 0.0289(5) Uani 1 1 d . . .
H22E H 0.816 0.3784 0.8206 0.035 Uiso 1 1 calc R . .
H22F H 0.7346 0.4708 0.91 0.035 Uiso 1 1 calc R . .
C225 C 0.8142(2) 0.54879(17) 0.74858(19) 0.0263(4) Uani 1 1 d . . .
H22G H 0.8964 0.5574 0.7674 0.032 Uiso 1 1 calc R . .
H22H H 0.8377 0.5282 0.6685 0.032 Uiso 1 1 calc R . .
C226 C 0.71743(19) 0.66285(17) 0.75952(17) 0.0226(4) Uani 1 1 d . . .
H22I H 0.7582 0.7241 0.7057 0.027 Uiso 1 1 calc R . .
H22J H 0.6989 0.6856 0.8384 0.027 Uiso 1 1 calc R . .
H121 H 0.736(2) 0.875(2) 0.4889(19) 0.043(7) Uiso 1 1 d D . .
H221 H 0.637(3) 0.5708(15) 0.600(2) 0.047(8) Uiso 1 1 d D . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O11 2.1533(13) . ?
Mn1 O21 2.1860(15) . ?
Mn1 O221 2.1880(13) . ?
Mn1 O121 2.2534(14) . ?
Mn1 N2 2.2603(15) . ?
Mn1 N1 2.2670(17) . ?
Mn1 O22 2.756(2) . ?
N10 O12 1.221(2) . ?
N10 O13 1.244(2) . ?
N10 O11 1.2819(18) . ?
N20 O22 1.226(2) . ?
N20 O23 1.239(2) . ?
N20 O21 1.278(2) . ?
C1 N1 1.270(2) . ?
C1 C111 1.494(3) . ?
C1 C121 1.530(2) . ?
N1 O1 1.3954(19) . ?
O1 H1 0.84 . ?
C111 C116 1.384(3) . ?
C111 C112 1.389(3) . ?
C112 C113 1.384(3) . ?
C112 H112 0.95 . ?
C113 C114 1.382(3) . ?
C113 H113 0.95 . ?
C114 C115 1.378(3) . ?
C114 H114 0.95 . ?
C115 C116 1.390(3) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 O121 1.447(2) . ?
C121 C122 1.529(3) . ?
C121 C126 1.540(3) . ?
O121 H121 0.825(16) . ?
C122 C123 1.528(3) . ?
C122 H12A 0.99 . ?
C122 H12B 0.99 . ?
C123 C124 1.522(3) . ?
C123 H12C 0.99 . ?
C123 H12D 0.99 . ?
C124 C125 1.521(3) . ?
C124 H12E 0.99 . ?
C124 H12F 0.99 . ?
C125 C126 1.527(3) . ?
C125 H12G 0.99 . ?
C125 H12H 0.99 . ?
C126 H12I 0.99 . ?
C126 H12J 0.99 . ?
C2 N2 1.276(2) . ?
C2 C211 1.484(3) . ?
C2 C221 1.523(2) . ?
N2 O2 1.4000(18) . ?
O2 H2 0.84 . ?
C211 C216 1.388(3) . ?
C211 C212 1.393(3) . ?
C212 C213 1.388(3) . ?
C212 H212 0.95 . ?
C213 C214 1.380(3) . ?
C213 H213 0.95 . ?
C214 C215 1.385(3) . ?
C214 H214 0.95 . ?
C215 C216 1.382(3) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 O221 1.448(2) . ?
C221 C222 1.532(3) . ?
C221 C226 1.535(3) . ?
O221 H221 0.817(16) . ?
C222 C223 1.532(3) . ?
C222 H22A 0.99 . ?
C222 H22B 0.99 . ?
C223 C224 1.519(3) . ?
C223 H22C 0.99 . ?
C223 H22D 0.99 . ?
C224 C225 1.526(3) . ?
C224 H22E 0.99 . ?
C224 H22F 0.99 . ?
C225 C226 1.522(3) . ?
C225 H22G 0.99 . ?
C225 H22H 0.99 . ?
C226 H22I 0.99 . ?
C226 H22J 0.99 . ?

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
O11 Mn1 O21 106.55(6) . . ?
O11 Mn1 O221 145.45(5) . . ?
O21 Mn1 O221 89.20(6) . . ?
O11 Mn1 O121 94.18(5) . . ?
O21 Mn1 O121 142.60(6) . . ?
O221 Mn1 O121 90.82(5) . . ?
O11 Mn1 N2 76.90(5) . . ?
O21 Mn1 N2 124.17(6) . . ?
O221 Mn1 N2 68.90(5) . . ?
O121 Mn1 N2 90.29(5) . . ?
O11 Mn1 N1 101.47(6) . . ?
O21 Mn1 N1 78.12(6) . . ?
O221 Mn1 N1 111.93(6) . . ?
O121 Mn1 N1 67.27(5) . . ?
N2 Mn1 N1 157.44(6) . . ?
O11 Mn1 O22 84.49(6) . . ?
O21 Mn1 O22 49.93(6) . . ?
O22 Mn1 N1 126.50(7) . . ?
O22 Mn1 O121 166.18(6) . . ?
O22 Mn1 N2 75.99(6) . . ?
O22 Mn1 O221 82.74(6) . . ?
O12 N10 O13 122.70(16) . . ?
O12 N10 O11 118.98(16) . . ?
O13 N10 O11 118.32(15) . . ?
N10 O11 Mn1 122.95(11) . . ?
O22 N20 O23 123.2(2) . . ?
O22 N20 O21 118.18(19) . . ?
O23 N20 O21 118.61(17) . . ?
N20 O21 Mn1 109.15(12) . . ?
N1 C1 C111 122.90(16) . . ?
N1 C1 C121 115.01(16) . . ?
C111 C1 C121 122.08(16) . . ?
C1 N1 O1 113.55(16) . . ?
C1 N1 Mn1 124.17(12) . . ?
O1 N1 Mn1 122.20(12) . . ?
N1 O1 H1 109.5 . . ?
C116 C111 C112 119.12(18) . . ?
C116 C111 C1 119.46(17) . . ?
C112 C111 C1 121.40(17) . . ?
C113 C112 C111 120.26(19) . . ?
C113 C112 H112 119.9 . . ?
C111 C112 H112 119.9 . . ?
C114 C113 C112 120.5(2) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C115 C114 C113 119.4(2) . . ?
C115 C114 H114 120.3 . . ?
C113 C114 H114 120.3 . . ?
C114 C115 C116 120.4(2) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C111 C116 C115 120.3(2) . . ?
C111 C116 H116 119.9 . . ?
C115 C116 H116 119.9 . . ?
O121 C121 C122 110.96(15) . . ?
O121 C121 C1 104.58(14) . . ?
C122 C121 C1 112.14(15) . . ?
O121 C121 C126 109.62(15) . . ?
C122 C121 C126 110.64(16) . . ?
C1 C121 C126 108.70(15) . . ?
C121 O121 Mn1 120.26(10) . . ?
C121 O121 H121 113.6(18) . . ?
Mn1 O121 H121 119.9(19) . . ?
C123 C122 C121 112.50(16) . . ?
C123 C122 H12A 109.1 . . ?
C121 C122 H12A 109.1 . . ?
C123 C122 H12B 109.1 . . ?
C121 C122 H12B 109.1 . . ?
H12A C122 H12B 107.8 . . ?
C124 C123 C122 111.82(17) . . ?
C124 C123 H12C 109.3 . . ?
C122 C123 H12C 109.3 . . ?
C124 C123 H12D 109.3 . . ?
C122 C123 H12D 109.3 . . ?
H12C C123 H12D 107.9 . . ?
C125 C124 C123 110.90(17) . . ?
C125 C124 H12E 109.5 . . ?
C123 C124 H12E 109.5 . . ?
C125 C124 H12F 109.5 . . ?
C123 C124 H12F 109.5 . . ?
H12E C124 H12F 108 . . ?
C124 C125 C126 111.03(17) . . ?
C124 C125 H12G 109.4 . . ?
C126 C125 H12G 109.4 . . ?
C124 C125 H12H 109.4 . . ?
C126 C125 H12H 109.4 . . ?
H12G C125 H12H 108 . . ?
C125 C126 C121 112.19(16) . . ?
C125 C126 H12I 109.2 . . ?
C121 C126 H12I 109.2 . . ?
C125 C126 H12J 109.2 . . ?
C121 C126 H12J 109.2 . . ?
H12I C126 H12J 107.9 . . ?
N2 C2 C211 122.14(16) . . ?
N2 C2 C221 116.77(16) . . ?
C211 C2 C221 121.07(15) . . ?
C2 N2 O2 112.69(15) . . ?
C2 N2 Mn1 122.10(12) . . ?
O2 N2 Mn1 123.86(10) . . ?
N2 O2 H2 109.5 . . ?
C216 C211 C212 119.53(18) . . ?
C216 C211 C2 117.58(16) . . ?
C212 C211 C2 122.85(18) . . ?
C213 C212 C211 119.89(19) . . ?
C213 C212 H212 120.1 . . ?
C211 C212 H212 120.1 . . ?
C214 C213 C212 120.27(18) . . ?
C214 C213 H213 119.9 . . ?
C212 C213 H213 119.9 . . ?
C213 C214 C215 119.86(19) . . ?
C213 C214 H214 120.1 . . ?
C215 C214 H214 120.1 . . ?
C216 C215 C214 120.2(2) . . ?
C216 C215 H215 119.9 . . ?
C214 C215 H215 119.9 . . ?
C215 C216 C211 120.19(18) . . ?
C215 C216 H216 119.9 . . ?
C211 C216 H216 119.9 . . ?
O221 C221 C2 105.83(14) . . ?
O221 C221 C222 110.77(15) . . ?
C2 C221 C222 111.18(16) . . ?
O221 C221 C226 109.27(15) . . ?
C2 C221 C226 108.75(15) . . ?
C222 C221 C226 110.89(15) . . ?
C221 O221 Mn1 124.79(11) . . ?
C221 O221 H221 111.9(18) . . ?
Mn1 O221 H221 120.7(18) . . ?
C221 C222 C223 112.48(16) . . ?
C221 C222 H22A 109.1 . . ?
C223 C222 H22A 109.1 . . ?
C221 C222 H22B 109.1 . . ?
C223 C222 H22B 109.1 . . ?
H22A C222 H22B 107.8 . . ?
C224 C223 C222 112.18(16) . . ?
C224 C223 H22C 109.2 . . ?
C222 C223 H22C 109.2 . . ?
C224 C223 H22D 109.2 . . ?
C222 C223 H22D 109.2 . . ?
H22C C223 H22D 107.9 . . ?
C223 C224 C225 110.62(16) . . ?
C223 C224 H22E 109.5 . . ?
C225 C224 H22E 109.5 . . ?
C223 C224 H22F 109.5 . . ?
C225 C224 H22F 109.5 . . ?
H22E C224 H22F 108.1 . . ?
C226 C225 C224 110.25(17) . . ?
C226 C225 H22G 109.6 . . ?
C224 C225 H22G 109.6 . . ?
C226 C225 H22H 109.6 . . ?
C224 C225 H22H 109.6 . . ?
H22G C225 H22H 108.1 . . ?
C225 C226 C221 111.79(16) . . ?
C225 C226 H22I 109.3 . . ?
C221 C226 H22I 109.3 . . ?
C225 C226 H22J 109.3 . . ?
C221 C226 H22J 109.3 . . ?
H22I C226 H22J 107.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O21 0.84 2.28 2.827(2) 123.5 .
O2 H2 O11 0.84 2.08 2.7182(18) 132.1 .
O221 H221 O23 0.817(16) 1.98(2) 2.7135(19) 149(3) 2_666
O121 H121 O13 0.825(16) 1.988(17) 2.7864(18) 163(3) 2_676
O2 H2 O121 0.84 2.28 2.9865(18) 141.4 2_676


#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mojvf12

_database_code_depnum_ccdc_archive 'CCDC 1024909'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

_audit_creation_date             2011-03-16T19:04:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C38 H46 Cu N2 O10 P2'
_chemical_formula_moiety         'C38 H46 Cu N2 O10 P2'
_chemical_formula_weight         816.25

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-p 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9432(3)
_cell_length_b                   19.4692(6)
_cell_length_c                   20.9054(5)
_cell_angle_alpha                96.039(2)
_cell_angle_beta                 95.892(2)
_cell_angle_gamma                99.024(2)
_cell_volume                     3945.36(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11760
_cell_measurement_theta_min      3.6824
_cell_measurement_theta_max      30.6853

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       rod
_exptl_crystal_colour            pale_blue
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1708
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0248
0 0 1 0.0525
1 0 -1 0.0891
-1 0 1 0.0456
0 27 -5 0.086
0 -1 0 0.2001

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_T_max  0.948

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      -0.0706760642
_diffrn_orient_matrix_ub_12      -0.0088629455
_diffrn_orient_matrix_ub_13      -0.0119966843
_diffrn_orient_matrix_ub_21      -0.0170784312
_diffrn_orient_matrix_ub_22      0.0032445721
_diffrn_orient_matrix_ub_23      0.0321536513
_diffrn_orient_matrix_ub_31      -0.0031504869
_diffrn_orient_matrix_ub_32      0.0359238917
_diffrn_orient_matrix_ub_33      -0.0014836237
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.1444
_diffrn_reflns_number            42028
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         30.74
_diffrn_reflns_theta_full        28.5
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.882
_reflns_number_total             21693
_reflns_number_gt                11054
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0355P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         21693
_refine_ls_number_parameters     987
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_restrained_S_all      0.812
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.071

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.62096(3) 0.261341(16) 0.277118(13) 0.02188(8) Uani 1 1 d . . .
Cu2 Cu 0.33002(3) 0.240836(15) 0.802637(13) 0.01941(7) Uani 1 1 d . . .
P1 P 0.74105(7) 0.42322(3) 0.25872(3) 0.02226(15) Uani 1 1 d . . .
O11 O 0.71359(16) 0.34605(8) 0.23259(7) 0.0235(4) Uani 1 1 d . . .
O12 O 0.64425(16) 0.44474(8) 0.30500(8) 0.0264(4) Uani 1 1 d . . .
O13 O 0.73524(19) 0.46395(10) 0.19815(8) 0.0306(4) Uani 1 1 d . . .
H13O H 0.7075 0.5019 0.2077 0.059(10) Uiso 1 1 calc R . .
C11 C 0.9139(2) 0.44605(13) 0.29839(11) 0.0249(6) Uani 1 1 d . . .
C12 C 1.0087(3) 0.40169(15) 0.28952(12) 0.0336(7) Uani 1 1 d . . .
H12 H 0.9807 0.3573 0.2642 0.04 Uiso 1 1 calc R . .
C13 C 1.1443(3) 0.42169(17) 0.31742(14) 0.0439(8) Uani 1 1 d . . .
H13 H 1.2086 0.391 0.3113 0.053 Uiso 1 1 calc R . .
C14 C 1.1849(3) 0.4860(2) 0.35390(14) 0.0533(9) Uani 1 1 d . . .
H14 H 1.2778 0.5 0.3724 0.064 Uiso 1 1 calc R . .
C15 C 1.0925(3) 0.52986(19) 0.36363(13) 0.0519(9) Uani 1 1 d . . .
H15 H 1.1215 0.5742 0.389 0.062 Uiso 1 1 calc R . .
C16 C 0.9566(3) 0.51021(15) 0.33668(13) 0.0397(7) Uani 1 1 d . . .
H16 H 0.8925 0.5407 0.3444 0.048 Uiso 1 1 calc R . .
P2 P 0.65232(7) 0.11119(4) 0.19440(3) 0.02694(16) Uani 1 1 d . . .
O21 O 0.70947(17) 0.18760(8) 0.21624(8) 0.0289(4) Uani 1 1 d . . .
O22 O 0.55939(18) 0.07703(9) 0.23914(8) 0.0310(4) Uani 1 1 d . . .
O23 O 0.77784(17) 0.07261(10) 0.18765(9) 0.0339(4) Uani 1 1 d . . .
H23O H 0.7554 0.0303 0.1928 0.043(9) Uiso 1 1 calc R . .
C21 C 0.5572(3) 0.10242(13) 0.11483(11) 0.0248(6) Uani 1 1 d . . .
C22 C 0.5913(3) 0.14944(14) 0.07147(12) 0.0327(6) Uani 1 1 d . . .
H22 H 0.6638 0.1879 0.0843 0.039 Uiso 1 1 calc R . .
C23 C 0.5210(3) 0.14126(15) 0.00924(13) 0.0391(7) Uani 1 1 d . . .
H23 H 0.5475 0.173 -0.0206 0.047 Uiso 1 1 calc R . .
C24 C 0.4127(3) 0.08690(15) -0.00876(13) 0.0399(7) Uani 1 1 d . . .
H24 H 0.3627 0.0818 -0.0507 0.048 Uiso 1 1 calc R . .
C25 C 0.3769(3) 0.04004(15) 0.03385(13) 0.0401(7) Uani 1 1 d . . .
H25 H 0.3029 0.0023 0.0211 0.048 Uiso 1 1 calc R . .
C26 C 0.4485(3) 0.04763(14) 0.09537(12) 0.0342(7) Uani 1 1 d . . .
H26 H 0.423 0.015 0.1245 0.041 Uiso 1 1 calc R . .
C1 C 0.7976(2) 0.29561(13) 0.39869(11) 0.0212(5) Uani 1 1 d . . .
N1 N 0.78033(19) 0.26270(10) 0.34182(9) 0.0210(4) Uani 1 1 d . . .
O1 O 0.88620(17) 0.22948(10) 0.32305(9) 0.0320(4) Uani 1 1 d . . .
H1 H 0.8619 0.2065 0.2863 0.063(11) Uiso 1 1 calc R . .
C111 C 0.9219(2) 0.29828(14) 0.44650(11) 0.0239(6) Uani 1 1 d . . .
C112 C 0.9330(3) 0.24432(15) 0.48365(12) 0.0325(6) Uani 1 1 d . . .
H112 H 0.8654 0.2031 0.4764 0.039 Uiso 1 1 calc R . .
C113 C 1.0433(3) 0.25049(17) 0.53174(13) 0.0416(8) Uani 1 1 d . . .
H113 H 1.0499 0.2138 0.5579 0.05 Uiso 1 1 calc R . .
C114 C 1.1433(3) 0.30973(18) 0.54159(13) 0.0433(8) Uani 1 1 d . . .
H114 H 1.2184 0.3139 0.5745 0.052 Uiso 1 1 calc R . .
C115 C 1.1339(3) 0.36223(17) 0.50392(13) 0.0441(8) Uani 1 1 d . . .
H115 H 1.2033 0.4027 0.5105 0.053 Uiso 1 1 calc R . .
C116 C 1.0236(3) 0.35719(16) 0.45593(13) 0.0381(7) Uani 1 1 d . . .
H116 H 1.0181 0.3939 0.4298 0.046 Uiso 1 1 calc R . .
C121 C 0.6768(2) 0.32912(13) 0.41941(10) 0.0207(5) Uani 1 1 d . . .
O121 O 0.58195(17) 0.33062(10) 0.36322(8) 0.0257(4) Uani 1 1 d . . .
H121 H 0.590(3) 0.3688(14) 0.3534(12) 0.031(8) Uiso 1 1 d . . .
C122 C 0.7241(2) 0.40366(13) 0.45496(12) 0.0269(6) Uani 1 1 d . . .
H12A H 0.7967 0.4027 0.4909 0.032 Uiso 1 1 calc R . .
H12B H 0.7638 0.4346 0.4246 0.032 Uiso 1 1 calc R . .
C123 C 0.6057(3) 0.43336(14) 0.48213(13) 0.0367(7) Uani 1 1 d . . .
H12C H 0.6404 0.4805 0.506 0.044 Uiso 1 1 calc R . .
H12D H 0.5368 0.4383 0.4459 0.044 Uiso 1 1 calc R . .
C124 C 0.5380(3) 0.38602(15) 0.52735(13) 0.0390(7) Uani 1 1 d . . .
H12E H 0.46 0.4057 0.5434 0.047 Uiso 1 1 calc R . .
H12F H 0.6049 0.3836 0.5652 0.047 Uiso 1 1 calc R . .
C125 C 0.4868(3) 0.31251(14) 0.49170(12) 0.0322(6) Uani 1 1 d . . .
H12G H 0.4471 0.2816 0.5221 0.039 Uiso 1 1 calc R . .
H12H H 0.4135 0.3145 0.4564 0.039 Uiso 1 1 calc R . .
C126 C 0.6023(2) 0.28202(13) 0.46336(11) 0.0258(6) Uani 1 1 d . . .
H12I H 0.5644 0.2359 0.4382 0.031 Uiso 1 1 calc R . .
H12J H 0.6693 0.2743 0.4992 0.031 Uiso 1 1 calc R . .
C2 C 0.3396(2) 0.22416(13) 0.22041(11) 0.0208(5) Uani 1 1 d . . .
N2 N 0.4557(2) 0.26052(11) 0.21692(9) 0.0226(5) Uani 1 1 d . . .
O2 O 0.46566(19) 0.29985(10) 0.16527(8) 0.0320(4) Uani 1 1 d . . .
H2 H 0.5422 0.3263 0.1704 0.082(13) Uiso 1 1 calc R . .
C211 C 0.2186(2) 0.21949(13) 0.17151(11) 0.0248(6) Uani 1 1 d . . .
C212 C 0.1087(3) 0.25195(17) 0.18449(14) 0.0477(9) Uani 1 1 d . . .
H212 H 0.1134 0.2817 0.224 0.057 Uiso 1 1 calc R . .
C213 C -0.0087(3) 0.2413(2) 0.14002(15) 0.0618(11) Uani 1 1 d . . .
H213 H -0.0848 0.2628 0.1496 0.074 Uiso 1 1 calc R . .
C214 C -0.0145(3) 0.20023(19) 0.08305(15) 0.0511(9) Uani 1 1 d . . .
H214 H -0.0946 0.1936 0.0526 0.061 Uiso 1 1 calc R . .
C215 C 0.0937(3) 0.16829(17) 0.06896(14) 0.0532(9) Uani 1 1 d . . .
H215 H 0.0887 0.1393 0.029 0.064 Uiso 1 1 calc R . .
C216 C 0.2106(3) 0.17829(16) 0.11323(13) 0.0428(8) Uani 1 1 d . . .
H216 H 0.2861 0.1564 0.1032 0.051 Uiso 1 1 calc R . .
C221 C 0.3313(2) 0.18244(13) 0.27816(12) 0.0264(6) Uani 1 1 d . . .
O221 O 0.46986(18) 0.17985(10) 0.30592(9) 0.0312(5) Uani 1 1 d . . .
H221 H 0.486(3) 0.1461(16) 0.2854(14) 0.049(10) Uiso 1 1 d . . .
C222 C 0.2508(3) 0.10859(14) 0.25774(12) 0.0379(7) Uani 1 1 d . . .
H22A H 0.1592 0.1115 0.2357 0.046 Uiso 1 1 calc R . .
H22B H 0.2995 0.083 0.2265 0.046 Uiso 1 1 calc R . .
C223 C 0.2338(4) 0.06836(17) 0.31577(15) 0.0655(11) Uani 1 1 d . . .
H22C H 0.1791 0.0213 0.3012 0.079 Uiso 1 1 calc R . .
H22D H 0.325 0.0623 0.3359 0.079 Uiso 1 1 calc R . .
C224 C 0.1633(4) 0.1068(2) 0.36495(15) 0.0742(13) Uani 1 1 d . . .
H22E H 0.154 0.0799 0.4024 0.089 Uiso 1 1 calc R . .
H22F H 0.07 0.1104 0.3455 0.089 Uiso 1 1 calc R . .
C225 C 0.2437(3) 0.18038(16) 0.38841(13) 0.0442(8) Uani 1 1 d . . .
H22G H 0.1926 0.2055 0.4188 0.053 Uiso 1 1 calc R . .
H22H H 0.3338 0.1769 0.4117 0.053 Uiso 1 1 calc R . .
C226 C 0.2653(3) 0.22118(14) 0.33070(11) 0.0294(6) Uani 1 1 d . . .
H22I H 0.1755 0.2304 0.3116 0.035 Uiso 1 1 calc R . .
H22J H 0.3243 0.267 0.3462 0.035 Uiso 1 1 calc R . .
P3 P 0.43495(7) 0.39383(3) 0.73442(3) 0.02304(15) Uani 1 1 d . . .
O31 O 0.41662(16) 0.31545(9) 0.71814(8) 0.0287(4) Uani 1 1 d . . .
O32 O 0.34302(16) 0.41793(8) 0.78307(7) 0.0247(4) Uani 1 1 d . . .
O33 O 0.40820(18) 0.42794(10) 0.67102(8) 0.0307(4) Uani 1 1 d . . .
H33O H 0.3887 0.468 0.6804 0.038(9) Uiso 1 1 calc R . .
C31 C 0.6118(2) 0.42659(13) 0.76742(11) 0.0246(6) Uani 1 1 d . . .
C32 C 0.7116(3) 0.38472(15) 0.75901(12) 0.0331(6) Uani 1 1 d . . .
H32 H 0.6865 0.3384 0.7373 0.04 Uiso 1 1 calc R . .
C33 C 0.8478(3) 0.41092(17) 0.78239(13) 0.0405(7) Uani 1 1 d . . .
H33 H 0.9161 0.3826 0.7762 0.049 Uiso 1 1 calc R . .
C34 C 0.8844(3) 0.47784(17) 0.81459(12) 0.0395(7) Uani 1 1 d . . .
H34 H 0.9776 0.4954 0.8307 0.047 Uiso 1 1 calc R . .
C35 C 0.7860(3) 0.51917(16) 0.82338(13) 0.0392(7) Uani 1 1 d . . .
H35 H 0.8116 0.5652 0.8457 0.047 Uiso 1 1 calc R . .
C36 C 0.6497(3) 0.49398(14) 0.79980(12) 0.0326(6) Uani 1 1 d . . .
H36 H 0.5822 0.5229 0.8058 0.039 Uiso 1 1 calc R . .
C3 C 0.5041(2) 0.31037(12) 0.91495(10) 0.0162(5) Uani 1 1 d . . .
N3 N 0.49459(18) 0.26416(10) 0.86602(9) 0.0195(4) Uani 1 1 d . . .
O3 O 0.60750(16) 0.23183(10) 0.85794(8) 0.0293(4) Uani 1 1 d . . .
H3 H 0.5907 0.2031 0.824 0.062(11) Uiso 1 1 calc R . .
C311 C 0.6321(2) 0.33448(12) 0.96029(11) 0.0189(5) Uani 1 1 d . . .
C312 C 0.6419(2) 0.32410(13) 1.02571(11) 0.0234(6) Uani 1 1 d . . .
H312 H 0.5662 0.299 1.0424 0.028 Uiso 1 1 calc R . .
C313 C 0.7626(3) 0.35066(14) 1.06606(11) 0.0299(6) Uani 1 1 d . . .
H313 H 0.7698 0.3433 1.1104 0.036 Uiso 1 1 calc R . .
C314 C 0.8726(2) 0.38784(14) 1.04187(12) 0.0284(6) Uani 1 1 d . . .
H314 H 0.9551 0.4059 1.0697 0.034 Uiso 1 1 calc R . .
C315 C 0.8627(2) 0.39861(13) 0.97778(12) 0.0280(6) Uani 1 1 d . . .
H315 H 0.9382 0.4243 0.9614 0.034 Uiso 1 1 calc R . .
C316 C 0.7425(2) 0.37203(13) 0.93700(11) 0.0237(6) Uani 1 1 d . . .
H316 H 0.7361 0.3797 0.8927 0.028 Uiso 1 1 calc R . .
C321 C 0.3758(2) 0.34295(12) 0.92054(10) 0.0179(5) Uani 1 1 d . . .
O321 O 0.28734(15) 0.32482(9) 0.85927(8) 0.0190(4) Uani 1 1 d . . .
H321 H 0.303(3) 0.3561(17) 0.8336(15) 0.072(12) Uiso 1 1 d . . .
C322 C 0.4148(2) 0.42322(12) 0.93585(11) 0.0215(5) Uani 1 1 d . . .
H32A H 0.4854 0.4349 0.9741 0.026 Uiso 1 1 calc R . .
H32B H 0.4548 0.4424 0.8987 0.026 Uiso 1 1 calc R . .
C323 C 0.2910(2) 0.45726(13) 0.94940(12) 0.0261(6) Uani 1 1 d . . .
H32C H 0.3197 0.5086 0.96 0.031 Uiso 1 1 calc R . .
H32D H 0.2222 0.4482 0.9104 0.031 Uiso 1 1 calc R . .
C324 C 0.2284(2) 0.42746(13) 1.00545(12) 0.0287(6) Uani 1 1 d . . .
H32E H 0.1503 0.451 1.0155 0.034 Uiso 1 1 calc R . .
H32F H 0.2975 0.4364 1.0443 0.034 Uiso 1 1 calc R . .
C325 C 0.1784(2) 0.34845(13) 0.98886(12) 0.0267(6) Uani 1 1 d . . .
H32G H 0.1381 0.3296 1.0261 0.032 Uiso 1 1 calc R . .
H32H H 0.1061 0.3396 0.9513 0.032 Uiso 1 1 calc R . .
C326 C 0.2971(2) 0.31121(13) 0.97283(11) 0.0216(5) Uani 1 1 d . . .
H32I H 0.2608 0.2612 0.9578 0.026 Uiso 1 1 calc R . .
H32J H 0.3614 0.3136 1.0127 0.026 Uiso 1 1 calc R . .
P4 P 0.37327(6) 0.08799(3) 0.75041(3) 0.02224(15) Uani 1 1 d . . .
O41 O 0.42070(16) 0.16704(8) 0.76341(7) 0.0237(4) Uani 1 1 d . . .
O42 O 0.27287(17) 0.05893(8) 0.79386(8) 0.0269(4) Uani 1 1 d . . .
O43 O 0.50719(16) 0.05548(10) 0.75676(9) 0.0300(4) Uani 1 1 d . . .
H43O H 0.4877 0.0133 0.7628 0.044(9) Uiso 1 1 calc R . .
C41 C 0.2973(2) 0.06734(13) 0.66713(11) 0.0240(6) Uani 1 1 d . . .
C42 C 0.3159(3) 0.11637(14) 0.62421(12) 0.0310(6) Uani 1 1 d . . .
H42 H 0.3705 0.161 0.6385 0.037 Uiso 1 1 calc R . .
C43 C 0.2553(3) 0.10078(17) 0.56020(13) 0.0458(8) Uani 1 1 d . . .
H43 H 0.2677 0.1346 0.5308 0.055 Uiso 1 1 calc R . .
C44 C 0.1768(3) 0.03549(18) 0.53995(13) 0.0468(8) Uani 1 1 d . . .
H44 H 0.1342 0.0248 0.4965 0.056 Uiso 1 1 calc R . .
C45 C 0.1598(3) -0.01388(17) 0.58179(14) 0.0463(8) Uani 1 1 d . . .
H45 H 0.1084 -0.0591 0.5669 0.056 Uiso 1 1 calc R . .
C46 C 0.2178(3) 0.00211(15) 0.64598(12) 0.0359(7) Uani 1 1 d . . .
H46 H 0.203 -0.0315 0.6754 0.043 Uiso 1 1 calc R . .
C4 C 0.0454(2) 0.18906(12) 0.74464(11) 0.0207(5) Uani 1 1 d . . .
N4 N 0.1627(2) 0.22385(10) 0.73834(9) 0.0205(4) Uani 1 1 d . . .
O4 O 0.17350(18) 0.24883(10) 0.67910(7) 0.0290(4) Uani 1 1 d . . .
H4 H 0.2533 0.2706 0.6788 0.051(10) Uiso 1 1 calc R . .
C411 C -0.0730(2) 0.17674(13) 0.69172(11) 0.0262(6) Uani 1 1 d . . .
C412 C -0.1618(3) 0.22382(18) 0.68806(15) 0.0617(11) Uani 1 1 d . . .
H412 H -0.146 0.2655 0.7177 0.074 Uiso 1 1 calc R . .
C413 C -0.2753(4) 0.2104(2) 0.64070(17) 0.0756(13) Uani 1 1 d . . .
H413 H -0.3375 0.2428 0.6388 0.091 Uiso 1 1 calc R . .
C414 C -0.2978(3) 0.15205(19) 0.59773(15) 0.0521(9) Uani 1 1 d . . .
H414 H -0.3765 0.1427 0.5663 0.062 Uiso 1 1 calc R . .
C415 C -0.2071(3) 0.10639(16) 0.59948(13) 0.0455(8) Uani 1 1 d . . .
H415 H -0.2209 0.0661 0.5682 0.055 Uiso 1 1 calc R . .
C416 C -0.0941(3) 0.11856(15) 0.64694(12) 0.0358(7) Uani 1 1 d . . .
H416 H -0.0317 0.0863 0.6482 0.043 Uiso 1 1 calc R . .
C421 C 0.0272(2) 0.16424(13) 0.81030(11) 0.0217(5) Uani 1 1 d . . .
O421 O 0.16044(16) 0.16679(10) 0.84608(8) 0.0224(4) Uani 1 1 d . . .
H421 H 0.184(3) 0.1325(14) 0.8328(12) 0.031(9) Uiso 1 1 d . . .
C422 C -0.0555(3) 0.08984(13) 0.80420(12) 0.0278(6) Uani 1 1 d . . .
H42A H -0.144 0.0877 0.777 0.033 Uiso 1 1 calc R . .
H42B H -0.0041 0.0564 0.7825 0.033 Uiso 1 1 calc R . .
C423 C -0.0830(3) 0.06831(14) 0.87053(13) 0.0354(7) Uani 1 1 d . . .
H42C H -0.139 0.0209 0.8649 0.042 Uiso 1 1 calc R . .
H42D H 0.0051 0.0666 0.8966 0.042 Uiso 1 1 calc R . .
C424 C -0.1583(3) 0.12015(15) 0.90631(14) 0.0391(7) Uani 1 1 d . . .
H42E H -0.1722 0.1062 0.9497 0.047 Uiso 1 1 calc R . .
H42F H -0.2496 0.119 0.882 0.047 Uiso 1 1 calc R . .
C425 C -0.0768(3) 0.19460(14) 0.91376(12) 0.0299(6) Uani 1 1 d . . .
H42G H -0.1305 0.2277 0.9343 0.036 Uiso 1 1 calc R . .
H42H H 0.01 0.1971 0.9424 0.036 Uiso 1 1 calc R . .
C426 C -0.0449(2) 0.21600(13) 0.84813(12) 0.0259(6) Uani 1 1 d . . .
H42I H 0.014 0.2627 0.8549 0.031 Uiso 1 1 calc R . .
H42J H -0.1316 0.22 0.822 0.031 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N2 1.9616(19) . ?
Cu1 N1 1.9699(18) . ?
Cu1 O11 2.1113(16) . ?
Cu1 O21 2.1674(17) . ?
Cu1 O221 2.185(2) . ?
Cu1 O121 2.2375(18) . ?
Cu2 N3 1.9582(18) . ?
Cu2 O41 1.9646(15) . ?
Cu2 N4 1.9899(18) . ?
Cu2 O321 2.0418(16) . ?
Cu2 O421 2.3609(17) . ?
Cu2 O31 2.5361(18) . ?
P1 O12 1.5069(17) . ?
P1 O11 1.5160(17) . ?
P1 O13 1.5640(17) . ?
P1 C11 1.797(2) . ?
O13 H13O 0.84 . ?
C11 C12 1.388(3) . ?
C11 C16 1.391(4) . ?
C12 C13 1.392(4) . ?
C12 H12 0.95 . ?
C13 C14 1.374(4) . ?
C13 H13 0.95 . ?
C14 C15 1.365(5) . ?
C14 H14 0.95 . ?
C15 C16 1.388(4) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
P2 O21 1.5109(18) . ?
P2 O22 1.5121(18) . ?
P2 O23 1.5652(18) . ?
P2 C21 1.805(2) . ?
O23 H23O 0.84 . ?
C21 C22 1.384(3) . ?
C21 C26 1.388(3) . ?
C22 C23 1.393(3) . ?
C22 H22 0.95 . ?
C23 C24 1.377(4) . ?
C23 H23 0.95 . ?
C24 C25 1.373(4) . ?
C24 H24 0.95 . ?
C25 C26 1.386(3) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C1 N1 1.272(3) . ?
C1 C111 1.498(3) . ?
C1 C121 1.533(3) . ?
N1 O1 1.388(2) . ?
O1 H1 0.84 . ?
C111 C112 1.382(3) . ?
C111 C116 1.388(4) . ?
C112 C113 1.391(3) . ?
C112 H112 0.95 . ?
C113 C114 1.382(4) . ?
C113 H113 0.95 . ?
C114 C115 1.363(4) . ?
C114 H114 0.95 . ?
C115 C116 1.392(3) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 O121 1.435(3) . ?
C121 C126 1.529(3) . ?
C121 C122 1.538(3) . ?
O121 H121 0.79(3) . ?
C122 C123 1.525(3) . ?
C122 H12A 0.99 . ?
C122 H12B 0.99 . ?
C123 C124 1.522(4) . ?
C123 H12C 0.99 . ?
C123 H12D 0.99 . ?
C124 C125 1.527(4) . ?
C124 H12E 0.99 . ?
C124 H12F 0.99 . ?
C125 C126 1.518(3) . ?
C125 H12G 0.99 . ?
C125 H12H 0.99 . ?
C126 H12I 0.99 . ?
C126 H12J 0.99 . ?
C2 N2 1.269(3) . ?
C2 C211 1.481(3) . ?
C2 C221 1.526(3) . ?
N2 O2 1.391(2) . ?
O2 H2 0.84 . ?
C211 C216 1.374(4) . ?
C211 C212 1.381(4) . ?
C212 C213 1.389(4) . ?
C212 H212 0.95 . ?
C213 C214 1.353(4) . ?
C213 H213 0.95 . ?
C214 C215 1.367(4) . ?
C214 H214 0.95 . ?
C215 C216 1.384(4) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 O221 1.450(3) . ?
C221 C222 1.526(3) . ?
C221 C226 1.528(3) . ?
O221 H221 0.79(3) . ?
C222 C223 1.521(4) . ?
C222 H22A 0.99 . ?
C222 H22B 0.99 . ?
C223 C224 1.503(5) . ?
C223 H22C 0.99 . ?
C223 H22D 0.99 . ?
C224 C225 1.532(4) . ?
C224 H22E 0.99 . ?
C224 H22F 0.99 . ?
C225 C226 1.528(4) . ?
C225 H22G 0.99 . ?
C225 H22H 0.99 . ?
C226 H22I 0.99 . ?
C226 H22J 0.99 . ?
P3 O31 1.5062(17) . ?
P3 O32 1.5216(17) . ?
P3 O33 1.5608(17) . ?
P3 C31 1.811(3) . ?
O33 H33O 0.84 . ?
C31 C36 1.388(3) . ?
C31 C32 1.393(3) . ?
C32 C33 1.389(4) . ?
C32 H32 0.95 . ?
C33 C34 1.378(4) . ?
C33 H33 0.95 . ?
C34 C35 1.375(4) . ?
C34 H34 0.95 . ?
C35 C36 1.388(4) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C3 N3 1.275(3) . ?
C3 C311 1.487(3) . ?
C3 C321 1.521(3) . ?
N3 O3 1.387(2) . ?
O3 H3 0.84 . ?
C311 C316 1.382(3) . ?
C311 C312 1.399(3) . ?
C312 C313 1.388(3) . ?
C312 H312 0.95 . ?
C313 C314 1.385(4) . ?
C313 H313 0.95 . ?
C314 C315 1.374(3) . ?
C314 H314 0.95 . ?
C315 C316 1.388(3) . ?
C315 H315 0.95 . ?
C316 H316 0.95 . ?
C321 O321 1.454(2) . ?
C321 C326 1.534(3) . ?
C321 C322 1.541(3) . ?
O321 H321 0.86(3) . ?
C322 C323 1.524(3) . ?
C322 H32A 0.99 . ?
C322 H32B 0.99 . ?
C323 C324 1.509(3) . ?
C323 H32C 0.99 . ?
C323 H32D 0.99 . ?
C324 C325 1.532(3) . ?
C324 H32E 0.99 . ?
C324 H32F 0.99 . ?
C325 C326 1.527(3) . ?
C325 H32G 0.99 . ?
C325 H32H 0.99 . ?
C326 H32I 0.99 . ?
C326 H32J 0.99 . ?
P4 O42 1.5030(18) . ?
P4 O41 1.5241(17) . ?
P4 O43 1.5611(17) . ?
P4 C41 1.803(2) . ?
O43 H43O 0.84 . ?
C41 C42 1.382(3) . ?
C41 C46 1.389(3) . ?
C42 C43 1.392(3) . ?
C42 H42 0.95 . ?
C43 C44 1.383(4) . ?
C43 H43 0.95 . ?
C44 C45 1.369(4) . ?
C44 H44 0.95 . ?
C45 C46 1.388(4) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C4 N4 1.280(3) . ?
C4 C411 1.502(3) . ?
C4 C421 1.521(3) . ?
N4 O4 1.385(2) . ?
O4 H4 0.84 . ?
C411 C416 1.366(3) . ?
C411 C412 1.371(4) . ?
C412 C413 1.395(4) . ?
C412 H412 0.95 . ?
C413 C414 1.346(4) . ?
C413 H413 0.95 . ?
C414 C415 1.363(4) . ?
C414 H414 0.95 . ?
C415 C416 1.393(4) . ?
C415 H415 0.95 . ?
C416 H416 0.95 . ?
C421 O421 1.444(3) . ?
C421 C426 1.526(3) . ?
C421 C422 1.535(3) . ?
O421 H421 0.77(3) . ?
C422 C423 1.529(4) . ?
C422 H42A 0.99 . ?
C422 H42B 0.99 . ?
C423 C424 1.528(4) . ?
C423 H42C 0.99 . ?
C423 H42D 0.99 . ?
C424 C425 1.530(4) . ?
C424 H42E 0.99 . ?
C424 H42F 0.99 . ?
C425 C426 1.525(3) . ?
C425 H42G 0.99 . ?
C425 H42H 0.99 . ?
C426 H42I 0.99 . ?
C426 H42J 0.99 . ?

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
N2 Cu1 N1 176.61(8) . . ?
N2 Cu1 O11 86.71(7) . . ?
N1 Cu1 O11 95.22(7) . . ?
N2 Cu1 O21 96.52(7) . . ?
N1 Cu1 O21 86.22(7) . . ?
O11 Cu1 O21 91.35(6) . . ?
N2 Cu1 O221 76.20(7) . . ?
N1 Cu1 O221 101.70(7) . . ?
O11 Cu1 O221 162.62(6) . . ?
O21 Cu1 O221 93.66(7) . . ?
N2 Cu1 O121 101.40(7) . . ?
N1 Cu1 O121 75.73(7) . . ?
O11 Cu1 O121 93.52(7) . . ?
O21 Cu1 O121 161.66(6) . . ?
O221 Cu1 O121 86.90(7) . . ?
N3 Cu2 O41 85.59(7) . . ?
N3 Cu2 N4 176.24(8) . . ?
O41 Cu2 N4 97.33(7) . . ?
N3 Cu2 O321 78.43(7) . . ?
O41 Cu2 O321 163.94(6) . . ?
N4 Cu2 O321 98.56(7) . . ?
N3 Cu2 O421 108.75(7) . . ?
O41 Cu2 O421 97.22(7) . . ?
N4 Cu2 O421 73.32(7) . . ?
O321 Cu2 O421 89.55(7) . . ?
O31 Cu2 N3 97.46(7) . . ?
O31 Cu2 O321 92.93(6) . . ?
O31 Cu2 O41 87.46(6) . . ?
O31 Cu2 N4 80.35(7) . . ?
O31 Cu2 O421 153.63(5) . . ?
O12 P1 O11 114.68(10) . . ?
O12 P1 O13 111.35(10) . . ?
O11 P1 O13 106.09(10) . . ?
O12 P1 C11 109.00(10) . . ?
O11 P1 C11 109.07(11) . . ?
O13 P1 C11 106.29(11) . . ?
P1 O11 Cu1 127.76(9) . . ?
P1 O13 H13O 109.5 . . ?
C12 C11 C16 118.7(2) . . ?
C12 C11 P1 121.0(2) . . ?
C16 C11 P1 120.3(2) . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
O21 P2 O22 114.25(10) . . ?
O21 P2 O23 106.94(10) . . ?
O22 P2 O23 110.62(10) . . ?
O21 P2 C21 109.39(10) . . ?
O22 P2 C21 108.32(11) . . ?
O23 P2 C21 107.09(11) . . ?
P2 O21 Cu1 127.48(10) . . ?
P2 O23 H23O 109.5 . . ?
C22 C21 C26 118.3(2) . . ?
C22 C21 P2 121.1(2) . . ?
C26 C21 P2 120.6(2) . . ?
C21 C22 C23 121.1(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 120 . . ?
C23 C24 H24 120 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
N1 C1 C111 124.1(2) . . ?
N1 C1 C121 116.10(19) . . ?
C111 C1 C121 119.67(19) . . ?
C1 N1 O1 117.04(18) . . ?
C1 N1 Cu1 124.70(16) . . ?
O1 N1 Cu1 118.10(14) . . ?
N1 O1 H1 109.5 . . ?
C112 C111 C116 119.6(2) . . ?
C112 C111 C1 120.7(2) . . ?
C116 C111 C1 119.6(2) . . ?
C111 C112 C113 119.8(3) . . ?
C111 C112 H112 120.1 . . ?
C113 C112 H112 120.1 . . ?
C114 C113 C112 120.3(3) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C115 C114 C113 119.8(2) . . ?
C115 C114 H114 120.1 . . ?
C113 C114 H114 120.1 . . ?
C114 C115 C116 120.7(3) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
C111 C116 C115 119.7(3) . . ?
C111 C116 H116 120.1 . . ?
C115 C116 H116 120.1 . . ?
O121 C121 C126 107.39(19) . . ?
O121 C121 C1 109.17(18) . . ?
C126 C121 C1 107.82(19) . . ?
O121 C121 C122 110.03(19) . . ?
C126 C121 C122 110.30(19) . . ?
C1 C121 C122 111.99(19) . . ?
C121 O121 Cu1 112.31(14) . . ?
C121 O121 H121 109.7(19) . . ?
Cu1 O121 H121 106(2) . . ?
C123 C122 C121 111.6(2) . . ?
C123 C122 H12A 109.3 . . ?
C121 C122 H12A 109.3 . . ?
C123 C122 H12B 109.3 . . ?
C121 C122 H12B 109.3 . . ?
H12A C122 H12B 108 . . ?
C124 C123 C122 111.2(2) . . ?
C124 C123 H12C 109.4 . . ?
C122 C123 H12C 109.4 . . ?
C124 C123 H12D 109.4 . . ?
C122 C123 H12D 109.4 . . ?
H12C C123 H12D 108 . . ?
C123 C124 C125 110.1(2) . . ?
C123 C124 H12E 109.6 . . ?
C125 C124 H12E 109.6 . . ?
C123 C124 H12F 109.6 . . ?
C125 C124 H12F 109.6 . . ?
H12E C124 H12F 108.1 . . ?
C126 C125 C124 111.2(2) . . ?
C126 C125 H12G 109.4 . . ?
C124 C125 H12G 109.4 . . ?
C126 C125 H12H 109.4 . . ?
C124 C125 H12H 109.4 . . ?
H12G C125 H12H 108 . . ?
C125 C126 C121 113.0(2) . . ?
C125 C126 H12I 109 . . ?
C121 C126 H12I 109 . . ?
C125 C126 H12J 109 . . ?
C121 C126 H12J 109 . . ?
H12I C126 H12J 107.8 . . ?
N2 C2 C211 123.6(2) . . ?
N2 C2 C221 115.8(2) . . ?
C211 C2 C221 120.6(2) . . ?
C2 N2 O2 116.98(18) . . ?
C2 N2 Cu1 124.24(16) . . ?
O2 N2 Cu1 118.73(14) . . ?
N2 O2 H2 109.5 . . ?
C216 C211 C212 118.7(2) . . ?
C216 C211 C2 119.6(2) . . ?
C212 C211 C2 121.6(2) . . ?
C211 C212 C213 120.3(3) . . ?
C211 C212 H212 119.9 . . ?
C213 C212 H212 119.9 . . ?
C214 C213 C212 120.0(3) . . ?
C214 C213 H213 120 . . ?
C212 C213 H213 120 . . ?
C213 C214 C215 120.6(3) . . ?
C213 C214 H214 119.7 . . ?
C215 C214 H214 119.7 . . ?
C214 C215 C216 119.7(3) . . ?
C214 C215 H215 120.2 . . ?
C216 C215 H215 120.2 . . ?
C211 C216 C215 120.7(3) . . ?
C211 C216 H216 119.6 . . ?
C215 C216 H216 119.6 . . ?
O221 C221 C222 110.6(2) . . ?
O221 C221 C226 106.52(19) . . ?
C222 C221 C226 110.6(2) . . ?
O221 C221 C2 108.24(19) . . ?
C222 C221 C2 111.12(19) . . ?
C226 C221 C2 109.6(2) . . ?
C221 O221 Cu1 112.37(14) . . ?
C221 O221 H221 102(2) . . ?
Cu1 O221 H221 101(2) . . ?
C223 C222 C221 111.4(2) . . ?
C223 C222 H22A 109.3 . . ?
C221 C222 H22A 109.3 . . ?
C223 C222 H22B 109.3 . . ?
C221 C222 H22B 109.3 . . ?
H22A C222 H22B 108 . . ?
C224 C223 C222 110.7(3) . . ?
C224 C223 H22C 109.5 . . ?
C222 C223 H22C 109.5 . . ?
C224 C223 H22D 109.5 . . ?
C222 C223 H22D 109.5 . . ?
H22C C223 H22D 108.1 . . ?
C223 C224 C225 111.3(3) . . ?
C223 C224 H22E 109.4 . . ?
C225 C224 H22E 109.4 . . ?
C223 C224 H22F 109.4 . . ?
C225 C224 H22F 109.4 . . ?
H22E C224 H22F 108 . . ?
C226 C225 C224 110.0(2) . . ?
C226 C225 H22G 109.7 . . ?
C224 C225 H22G 109.7 . . ?
C226 C225 H22H 109.7 . . ?
C224 C225 H22H 109.7 . . ?
H22G C225 H22H 108.2 . . ?
C221 C226 C225 113.0(2) . . ?
C221 C226 H22I 109 . . ?
C225 C226 H22I 109 . . ?
C221 C226 H22J 109 . . ?
C225 C226 H22J 109 . . ?
H22I C226 H22J 107.8 . . ?
O31 P3 O32 114.04(10) . . ?
O31 P3 O33 109.42(10) . . ?
O32 P3 O33 109.19(9) . . ?
O31 P3 C31 108.85(11) . . ?
O32 P3 C31 108.30(10) . . ?
O33 P3 C31 106.79(11) . . ?
P3 O33 H33O 109.5 . . ?
C36 C31 C32 119.5(2) . . ?
C36 C31 P3 120.52(19) . . ?
C32 C31 P3 120.0(2) . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 120 . . ?
C33 C34 H34 120 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.0(3) . . ?
C35 C36 H36 120 . . ?
C31 C36 H36 120 . . ?
N3 C3 C311 123.4(2) . . ?
N3 C3 C321 114.17(19) . . ?
C311 C3 C321 122.30(19) . . ?
C3 N3 O3 117.43(18) . . ?
C3 N3 Cu2 121.99(15) . . ?
O3 N3 Cu2 120.55(14) . . ?
N3 O3 H3 109.5 . . ?
C316 C311 C312 119.4(2) . . ?
C316 C311 C3 117.9(2) . . ?
C312 C311 C3 122.7(2) . . ?
C313 C312 C311 119.7(2) . . ?
C313 C312 H312 120.1 . . ?
C311 C312 H312 120.1 . . ?
C314 C313 C312 120.2(2) . . ?
C314 C313 H313 119.9 . . ?
C312 C313 H313 119.9 . . ?
C315 C314 C313 120.1(2) . . ?
C315 C314 H314 119.9 . . ?
C313 C314 H314 119.9 . . ?
C314 C315 C316 120.1(2) . . ?
C314 C315 H315 120 . . ?
C316 C315 H315 120 . . ?
C311 C316 C315 120.5(2) . . ?
C311 C316 H316 119.7 . . ?
C315 C316 H316 119.7 . . ?
O321 C321 C3 108.39(17) . . ?
O321 C321 C326 107.46(18) . . ?
C3 C321 C326 109.41(18) . . ?
O321 C321 C322 109.91(17) . . ?
C3 C321 C322 110.08(18) . . ?
C326 C321 C322 111.51(19) . . ?
C321 O321 Cu2 113.90(12) . . ?
C321 O321 H321 112(2) . . ?
Cu2 O321 H321 99(2) . . ?
C323 C322 C321 111.75(19) . . ?
C323 C322 H32A 109.3 . . ?
C321 C322 H32A 109.3 . . ?
C323 C322 H32B 109.3 . . ?
C321 C322 H32B 109.3 . . ?
H32A C322 H32B 107.9 . . ?
C324 C323 C322 109.5(2) . . ?
C324 C323 H32C 109.8 . . ?
C322 C323 H32C 109.8 . . ?
C324 C323 H32D 109.8 . . ?
C322 C323 H32D 109.8 . . ?
H32C C323 H32D 108.2 . . ?
C323 C324 C325 110.4(2) . . ?
C323 C324 H32E 109.6 . . ?
C325 C324 H32E 109.6 . . ?
C323 C324 H32F 109.6 . . ?
C325 C324 H32F 109.6 . . ?
H32E C324 H32F 108.1 . . ?
C326 C325 C324 110.4(2) . . ?
C326 C325 H32G 109.6 . . ?
C324 C325 H32G 109.6 . . ?
C326 C325 H32H 109.6 . . ?
C324 C325 H32H 109.6 . . ?
H32G C325 H32H 108.1 . . ?
C325 C326 C321 112.97(19) . . ?
C325 C326 H32I 109 . . ?
C321 C326 H32I 109 . . ?
C325 C326 H32J 109 . . ?
C321 C326 H32J 109 . . ?
H32I C326 H32J 107.8 . . ?
O42 P4 O41 114.75(9) . . ?
O42 P4 O43 111.86(10) . . ?
O41 P4 O43 105.40(10) . . ?
O42 P4 C41 109.47(11) . . ?
O41 P4 C41 107.74(10) . . ?
O43 P4 C41 107.26(10) . . ?
P4 O41 Cu2 130.18(10) . . ?
P4 O43 H43O 109.5 . . ?
C42 C41 C46 119.6(2) . . ?
C42 C41 P4 120.48(19) . . ?
C46 C41 P4 119.95(19) . . ?
C41 C42 C43 120.4(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 119.2(3) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C45 C44 C43 120.8(3) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 H45 120 . . ?
C46 C45 H45 120 . . ?
C45 C46 C41 119.9(3) . . ?
C45 C46 H46 120 . . ?
C41 C46 H46 120 . . ?
N4 C4 C411 122.4(2) . . ?
N4 C4 C421 116.96(19) . . ?
C411 C4 C421 120.6(2) . . ?
C4 N4 O4 115.46(18) . . ?
C4 N4 Cu2 126.66(16) . . ?
O4 N4 Cu2 117.81(14) . . ?
N4 O4 H4 109.5 . . ?
C416 C411 C412 119.2(2) . . ?
C416 C411 C4 120.6(2) . . ?
C412 C411 C4 120.2(2) . . ?
C411 C412 C413 119.9(3) . . ?
C411 C412 H412 120.1 . . ?
C413 C412 H412 120.1 . . ?
C414 C413 C412 120.7(3) . . ?
C414 C413 H413 119.7 . . ?
C412 C413 H413 119.7 . . ?
C413 C414 C415 119.7(3) . . ?
C413 C414 H414 120.1 . . ?
C415 C414 H414 120.1 . . ?
C414 C415 C416 120.3(3) . . ?
C414 C415 H415 119.9 . . ?
C416 C415 H415 119.9 . . ?
C411 C416 C415 120.1(3) . . ?
C411 C416 H416 119.9 . . ?
C415 C416 H416 119.9 . . ?
O421 C421 C4 109.20(18) . . ?
O421 C421 C426 107.09(18) . . ?
C4 C421 C426 107.88(19) . . ?
O421 C421 C422 109.88(18) . . ?
C4 C421 C422 112.31(19) . . ?
C426 C421 C422 110.3(2) . . ?
C421 O421 Cu2 110.59(13) . . ?
C421 O421 H421 104(2) . . ?
Cu2 O421 H421 95(2) . . ?
C423 C422 C421 111.4(2) . . ?
C423 C422 H42A 109.3 . . ?
C421 C422 H42A 109.3 . . ?
C423 C422 H42B 109.3 . . ?
C421 C422 H42B 109.3 . . ?
H42A C422 H42B 108 . . ?
C424 C423 C422 110.7(2) . . ?
C424 C423 H42C 109.5 . . ?
C422 C423 H42C 109.5 . . ?
C424 C423 H42D 109.5 . . ?
C422 C423 H42D 109.5 . . ?
H42C C423 H42D 108.1 . . ?
C423 C424 C425 110.9(2) . . ?
C423 C424 H42E 109.5 . . ?
C425 C424 H42E 109.5 . . ?
C423 C424 H42F 109.5 . . ?
C425 C424 H42F 109.5 . . ?
H42E C424 H42F 108 . . ?
C426 C425 C424 110.9(2) . . ?
C426 C425 H42G 109.4 . . ?
C424 C425 H42G 109.5 . . ?
C426 C425 H42H 109.4 . . ?
C424 C425 H42H 109.4 . . ?
H42G C425 H42H 108 . . ?
C425 C426 C421 113.1(2) . . ?
C425 C426 H42I 109 . . ?
C421 C426 H42I 109 . . ?
C425 C426 H42J 109 . . ?
C421 C426 H42J 109 . . ?
H42I C426 H42J 107.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H13O O32 0.84 1.71 2.546(2) 172.1 2_666
O23 H23O O42 0.84 1.77 2.609(2) 173.8 2_656
O1 H1 O21 0.84 1.96 2.665(2) 141.2 .
O121 H121 O12 0.79(3) 1.92(3) 2.663(2) 158(3) .
O2 H2 O11 0.84 1.99 2.682(2) 138.5 .
O221 H221 O22 0.79(3) 1.86(3) 2.641(2) 169(3) .
O33 H33O O12 0.84 1.78 2.620(2) 175.2 2_666
O3 H3 O41 0.84 1.99 2.633(2) 132.8 .
O321 H321 O32 0.86(3) 1.71(3) 2.570(2) 177(3) .
O43 H43O O22 0.84 1.74 2.574(2) 170.1 2_656
O4 H4 O31 0.84 1.79 2.565(2) 152.6 .
O421 H421 O42 0.77(3) 1.95(3) 2.712(2) 169(3) .


#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mojv68

_database_code_depnum_ccdc_archive 'CCDC 1024910'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

_audit_creation_date             2011-05-02T14:04:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C56 H76 Cu2 N4 O18 S2'
_chemical_formula_moiety         'C52 H68 Cu2 N4 O16 S2, C4 H8 O2 '
_chemical_formula_weight         1284.41
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.0413(2)
_cell_length_b                   32.2971(4)
_cell_length_c                   14.8434(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.988(2)
_cell_angle_gamma                90
_cell_volume                     5946.39(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    44981
_cell_measurement_theta_min      2.9006
_cell_measurement_theta_max      38.3878

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       slab
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2696
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0744
-1 1 0 0.109
0 3 2 0.1585
0 -2 -1 0.1063
0 -2 1 0.1399
0 2 -1 0.1329
-1 -1 0 0.1397

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.86
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_T_max  0.876

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      0.0253476
_diffrn_orient_matrix_ub_12      -0.0167656
_diffrn_orient_matrix_ub_13      -0.0155316
_diffrn_orient_matrix_ub_21      0.0448097
_diffrn_orient_matrix_ub_22      0.0016894
_diffrn_orient_matrix_ub_23      0.0416169
_diffrn_orient_matrix_ub_31      -0.024881
_diffrn_orient_matrix_ub_32      -0.0140864
_diffrn_orient_matrix_ub_33      0.0234969
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_number            114480
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         38
_diffrn_reflns_theta_full        38
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             32310
_reflns_number_gt                29038
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

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

Hydroxyl hydrogen atom O-H distances were restrained to ideal values.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0643P)²+0.5271P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         32310
_refine_ls_number_parameters     761
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(4)
_refine_diff_density_max         1.075
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.087

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.651331(13) 0.430807(5) 0.377088(12) 0.01352(3) Uani 1 1 d . . .
Cu2 Cu 0.778127(13) 0.339559(5) 0.491497(11) 0.01198(3) Uani 1 1 d . . .
S1 S 0.69991(3) 0.421690(11) 0.60449(2) 0.01369(5) Uani 1 1 d . . .
O11 O 0.72045(9) 0.41014(3) 0.51086(7) 0.01474(17) Uani 1 1 d . . .
O12 O 0.70219(11) 0.46679(3) 0.61174(8) 0.0193(2) Uani 1 1 d . . .
O13 O 0.78895(10) 0.40289(3) 0.67991(8) 0.01686(18) Uani 1 1 d . . .
O14 O 0.59607(10) 0.40393(4) 0.60228(9) 0.0219(2) Uani 1 1 d . . .
C1 C 0.83246(11) 0.48596(4) 0.38645(10) 0.0144(2) Uani 1 1 d . . .
N1 N 0.79346(10) 0.44945(4) 0.36612(9) 0.0152(2) Uani 1 1 d . . .
O1 O 0.85553(10) 0.42331(4) 0.32920(10) 0.0208(2) Uani 1 1 d . . .
H1 H 0.8242 0.4004 0.3152 0.031 Uiso 1 1 calc R . .
C111 C 0.93714(12) 0.49788(5) 0.37198(11) 0.0166(2) Uani 1 1 d . . .
C112 C 0.93690(13) 0.51842(5) 0.28928(11) 0.0194(3) Uani 1 1 d . . .
H112 H 0.8707 0.5246 0.2421 0.023 Uiso 1 1 calc R . .
C113 C 1.03433(15) 0.52984(6) 0.27614(13) 0.0259(3) Uani 1 1 d . . .
H113 H 1.0345 0.5441 0.2202 0.031 Uiso 1 1 calc R . .
C114 C 1.13157(15) 0.52034(7) 0.34492(15) 0.0281(4) Uani 1 1 d . . .
H114 H 1.1978 0.5285 0.3361 0.034 Uiso 1 1 calc R . .
C115 C 1.13184(14) 0.49909(7) 0.42609(14) 0.0270(3) Uani 1 1 d . . .
H115 H 1.1983 0.4923 0.4723 0.032 Uiso 1 1 calc R . .
C116 C 1.03457(13) 0.48761(6) 0.44009(12) 0.0219(3) Uani 1 1 d . . .
H116 H 1.0347 0.4729 0.4956 0.026 Uiso 1 1 calc R . .
C121 C 0.76891(12) 0.51657(4) 0.42673(10) 0.0153(2) Uani 1 1 d . . .
O121 O 0.67433(9) 0.49593(3) 0.43562(8) 0.01578(17) Uani 1 1 d D . .
C122 C 0.84015(14) 0.53211(5) 0.52350(11) 0.0198(3) Uani 1 1 d . . .
H12A H 0.8587 0.5085 0.5683 0.024 Uiso 1 1 calc R . .
H12B H 0.9081 0.5433 0.5169 0.024 Uiso 1 1 calc R . .
C123 C 0.78432(16) 0.56583(6) 0.56415(13) 0.0245(3) Uani 1 1 d . . .
H12C H 0.7211 0.5538 0.5783 0.029 Uiso 1 1 calc R . .
H12D H 0.8348 0.5763 0.6242 0.029 Uiso 1 1 calc R . .
C124 C 0.74755(18) 0.60166(6) 0.49452(15) 0.0282(4) Uani 1 1 d . . .
H12E H 0.8113 0.6155 0.4853 0.034 Uiso 1 1 calc R . .
H12F H 0.7082 0.6222 0.5208 0.034 Uiso 1 1 calc R . .
C125 C 0.67407(17) 0.58588(5) 0.39922(14) 0.0257(3) Uani 1 1 d . . .
H12G H 0.6075 0.5742 0.4078 0.031 Uiso 1 1 calc R . .
H12H H 0.6533 0.6093 0.3543 0.031 Uiso 1 1 calc R . .
C126 C 0.72992(14) 0.55265(5) 0.35777(11) 0.0197(3) Uani 1 1 d . . .
H12I H 0.7922 0.5651 0.343 0.024 Uiso 1 1 calc R . .
H12J H 0.679 0.5421 0.298 0.024 Uiso 1 1 calc R . .
C2 C 0.42951(11) 0.41674(5) 0.28149(11) 0.0159(2) Uani 1 1 d . . .
N2 N 0.49853(11) 0.41716(4) 0.36457(9) 0.0169(2) Uani 1 1 d . . .
O2 O 0.45597(10) 0.40801(5) 0.43604(9) 0.0247(2) Uani 1 1 d . . .
H2 H 0.5061 0.4054 0.4872 0.037 Uiso 1 1 calc R . .
C211 C 0.31441(12) 0.40455(5) 0.26585(11) 0.0175(2) Uani 1 1 d . . .
C212 C 0.28884(14) 0.36278(6) 0.26538(14) 0.0230(3) Uani 1 1 d . . .
H212 H 0.344 0.3425 0.2752 0.028 Uiso 1 1 calc R . .
C213 C 0.18220(15) 0.35053(6) 0.25045(14) 0.0257(3) Uani 1 1 d . . .
H213 H 0.1649 0.3219 0.2498 0.031 Uiso 1 1 calc R . .
C214 C 0.10165(14) 0.37993(7) 0.23656(14) 0.0265(3) Uani 1 1 d . . .
H214 H 0.029 0.3715 0.2256 0.032 Uiso 1 1 calc R . .
C215 C 0.12713(14) 0.42152(7) 0.23868(16) 0.0286(4) Uani 1 1 d . . .
H215 H 0.0719 0.4417 0.2301 0.034 Uiso 1 1 calc R . .
C216 C 0.23318(14) 0.43401(6) 0.25334(15) 0.0254(3) Uani 1 1 d . . .
H216 H 0.2502 0.4627 0.2548 0.031 Uiso 1 1 calc R . .
C221 C 0.46936(12) 0.42894(5) 0.19929(11) 0.0166(2) Uani 1 1 d . . .
O221 O 0.58631(9) 0.43106(4) 0.23562(8) 0.01648(18) Uani 1 1 d D . .
C222 C 0.43374(13) 0.39741(6) 0.11837(11) 0.0217(3) Uani 1 1 d . . .
H22A H 0.4661 0.3701 0.1412 0.026 Uiso 1 1 calc R . .
H22B H 0.3544 0.3944 0.0991 0.026 Uiso 1 1 calc R . .
C223 C 0.46719(15) 0.41042(7) 0.03242(12) 0.0275(4) Uani 1 1 d . . .
H22C H 0.4383 0.3903 -0.0196 0.033 Uiso 1 1 calc R . .
H22D H 0.5468 0.4102 0.0494 0.033 Uiso 1 1 calc R . .
C224 C 0.42467(17) 0.45395(9) -0.00128(15) 0.0370(5) Uani 1 1 d . . .
H22E H 0.4503 0.4623 -0.0548 0.044 Uiso 1 1 calc R . .
H22F H 0.3449 0.4535 -0.0241 0.044 Uiso 1 1 calc R . .
C225 C 0.46262(17) 0.48526(7) 0.07821(17) 0.0336(4) Uani 1 1 d . . .
H22G H 0.4315 0.5127 0.0554 0.04 Uiso 1 1 calc R . .
H22H H 0.5421 0.4877 0.0967 0.04 Uiso 1 1 calc R . .
C226 C 0.42941(14) 0.47271(6) 0.16516(14) 0.0247(3) Uani 1 1 d . . .
H22I H 0.3499 0.4736 0.1488 0.03 Uiso 1 1 calc R . .
H22J H 0.4598 0.4927 0.217 0.03 Uiso 1 1 calc R . .
S2 S 0.69389(3) 0.336026(11) 0.26683(2) 0.01668(6) Uani 1 1 d . . .
O21 O 0.72805(9) 0.36067(3) 0.35966(7) 0.01465(17) Uani 1 1 d . . .
O22 O 0.77745(15) 0.30572(5) 0.27058(10) 0.0368(4) Uani 1 1 d . . .
O23 O 0.68413(11) 0.36647(4) 0.19173(8) 0.0208(2) Uani 1 1 d . . .
O24 O 0.58929(13) 0.31733(5) 0.25875(9) 0.0307(3) Uani 1 1 d . . .
C3 C 0.63771(11) 0.29623(4) 0.56968(10) 0.0139(2) Uani 1 1 d . . .
N3 N 0.64204(10) 0.31187(4) 0.49162(9) 0.01432(19) Uani 1 1 d . . .
O3 O 0.54700(10) 0.31033(4) 0.41742(8) 0.0211(2) Uani 1 1 d . . .
H3 H 0.559 0.3171 0.367 0.032 Uiso 1 1 calc R . .
C311 C 0.53850(12) 0.27748(5) 0.58128(11) 0.0173(2) Uani 1 1 d . . .
C312 C 0.52664(14) 0.23473(6) 0.58560(12) 0.0219(3) Uani 1 1 d . . .
H312 H 0.5807 0.2168 0.5772 0.026 Uiso 1 1 calc R . .
C313 C 0.43519(15) 0.21838(7) 0.60228(14) 0.0292(4) Uani 1 1 d . . .
H313 H 0.4268 0.1892 0.6049 0.035 Uiso 1 1 calc R . .
C314 C 0.35637(15) 0.24458(8) 0.61509(15) 0.0325(4) Uani 1 1 d . . .
H314 H 0.295 0.2334 0.628 0.039 Uiso 1 1 calc R . .
C315 C 0.36757(16) 0.28731(8) 0.60895(18) 0.0346(4) Uani 1 1 d . . .
H315 H 0.3132 0.3053 0.6167 0.042 Uiso 1 1 calc R . .
C316 C 0.45817(14) 0.30377(6) 0.59143(15) 0.0268(3) Uani 1 1 d . . .
H316 H 0.4652 0.3329 0.5864 0.032 Uiso 1 1 calc R . .
C321 C 0.74087(11) 0.29836(4) 0.65297(10) 0.0132(2) Uani 1 1 d . . .
O321 O 0.81272(8) 0.32776(3) 0.62972(7) 0.01342(16) Uani 1 1 d D . .
C322 C 0.79895(13) 0.25641(5) 0.66613(11) 0.0178(2) Uani 1 1 d . . .
H32A H 0.7491 0.2344 0.6734 0.021 Uiso 1 1 calc R . .
H32B H 0.8201 0.25 0.6091 0.021 Uiso 1 1 calc R . .
C323 C 0.89885(14) 0.25669(6) 0.75267(12) 0.0231(3) Uani 1 1 d . . .
H32C H 0.9517 0.2768 0.7427 0.028 Uiso 1 1 calc R . .
H32D H 0.9326 0.2289 0.761 0.028 Uiso 1 1 calc R . .
C324 C 0.87095(17) 0.26834(7) 0.84166(13) 0.0286(4) Uani 1 1 d . . .
H32E H 0.9374 0.2688 0.8966 0.034 Uiso 1 1 calc R . .
H32F H 0.8216 0.2474 0.854 0.034 Uiso 1 1 calc R . .
C325 C 0.81708(14) 0.31099(6) 0.83002(11) 0.0227(3) Uani 1 1 d . . .
H32G H 0.7968 0.3176 0.8874 0.027 Uiso 1 1 calc R . .
H32H H 0.8688 0.3323 0.8231 0.027 Uiso 1 1 calc R . .
C326 C 0.71650(12) 0.31202(5) 0.74325(10) 0.0166(2) Uani 1 1 d . . .
H32I H 0.6869 0.3405 0.7345 0.02 Uiso 1 1 calc R . .
H32J H 0.661 0.2935 0.7542 0.02 Uiso 1 1 calc R . .
C4 C 1.01135(12) 0.34553(5) 0.52206(10) 0.0164(2) Uani 1 1 d . . .
N4 N 0.92543(10) 0.36548(4) 0.51986(9) 0.0153(2) Uani 1 1 d . . .
O4 O 0.94220(10) 0.40559(4) 0.55501(9) 0.0197(2) Uani 1 1 d . . .
H4 H 0.8835 0.4156 0.557 0.03 Uiso 1 1 calc R . .
C411 C 1.11992(12) 0.36464(6) 0.56354(12) 0.0207(3) Uani 1 1 d . . .
C412 C 1.17499(15) 0.38251(6) 0.50643(14) 0.0259(3) Uani 1 1 d . . .
H412 H 1.1443 0.3821 0.4395 0.031 Uiso 1 1 calc R . .
C413 C 1.27553(17) 0.40103(7) 0.54798(19) 0.0340(4) Uani 1 1 d . . .
H413 H 1.3129 0.4134 0.5091 0.041 Uiso 1 1 calc R . .
C414 C 1.32068(17) 0.40138(9) 0.6453(2) 0.0418(5) Uani 1 1 d . . .
H414 H 1.3894 0.4136 0.6731 0.05 Uiso 1 1 calc R . .
C415 C 1.26547(19) 0.38375(11) 0.70277(19) 0.0469(7) Uani 1 1 d . . .
H415 H 1.2962 0.3843 0.7697 0.056 Uiso 1 1 calc R . .
C416 C 1.16582(17) 0.36539(8) 0.66211(14) 0.0344(4) Uani 1 1 d . . .
H416 H 1.1285 0.3533 0.7013 0.041 Uiso 1 1 calc R . .
C421 C 0.99653(12) 0.30135(5) 0.48337(10) 0.0162(2) Uani 1 1 d . . .
O421 O 0.88403(9) 0.29143(4) 0.45357(8) 0.01766(19) Uani 1 1 d D . .
C422 C 1.04141(15) 0.29744(6) 0.39917(12) 0.0219(3) Uani 1 1 d . . .
H42A H 1.0022 0.3167 0.3483 0.026 Uiso 1 1 calc R . .
H42B H 1.1185 0.3054 0.4198 0.026 Uiso 1 1 calc R . .
C423 C 1.02978(16) 0.25322(6) 0.36046(12) 0.0245(3) Uani 1 1 d . . .
H42C H 0.9524 0.246 0.3353 0.029 Uiso 1 1 calc R . .
H42D H 1.0611 0.2515 0.3078 0.029 Uiso 1 1 calc R . .
C424 C 1.08670(16) 0.22243(6) 0.43778(14) 0.0273(3) Uani 1 1 d . . .
H42E H 1.1652 0.228 0.4586 0.033 Uiso 1 1 calc R . .
H42F H 1.075 0.1939 0.412 0.033 Uiso 1 1 calc R . .
C425 C 1.04430(16) 0.22579(6) 0.52258(13) 0.0249(3) Uani 1 1 d . . .
H42G H 1.0861 0.207 0.5733 0.03 Uiso 1 1 calc R . .
H42H H 0.968 0.2168 0.5034 0.03 Uiso 1 1 calc R . .
C426 C 1.05273(13) 0.27027(6) 0.56135(11) 0.0201(3) Uani 1 1 d . . .
H42I H 1.0193 0.2716 0.6128 0.024 Uiso 1 1 calc R . .
H42J H 1.1297 0.2779 0.5885 0.024 Uiso 1 1 calc R . .
C51 C 0.6967(3) 0.22070(11) 0.3660(4) 0.0745(13) Uani 1 1 d . . .
H51A H 0.7602 0.2346 0.4083 0.112 Uiso 1 1 calc R . .
H51B H 0.6314 0.2354 0.3672 0.112 Uiso 1 1 calc R . .
H51C H 0.7012 0.2206 0.3014 0.112 Uiso 1 1 calc R . .
C52 C 0.6927(3) 0.17778(10) 0.3981(2) 0.0500(6) Uani 1 1 d . . .
O52 O 0.7681(3) 0.15708(10) 0.4337(3) 0.0861(10) Uani 1 1 d . . .
O53 O 0.5902(2) 0.16365(7) 0.3694(2) 0.0579(6) Uani 1 1 d . . .
C54 C 0.5759(3) 0.12008(11) 0.3856(3) 0.0644(9) Uani 1 1 d . . .
H54A H 0.6375 0.1042 0.3777 0.077 Uiso 1 1 calc R . .
H54B H 0.5093 0.1099 0.3382 0.077 Uiso 1 1 calc R . .
C55 C 0.5686(3) 0.11327(12) 0.4808(3) 0.0626(9) Uani 1 1 d . . .
H55A H 0.6361 0.1219 0.5278 0.094 Uiso 1 1 calc R . .
H55B H 0.5562 0.0838 0.4893 0.094 Uiso 1 1 calc R . .
H55C H 0.5087 0.1295 0.4891 0.094 Uiso 1 1 calc R . .
H121 H 0.681(2) 0.4910(8) 0.4903(13) 0.021(6) Uiso 1 1 d D . .
H221 H 0.614(2) 0.4109(7) 0.217(2) 0.027(7) Uiso 1 1 d D . .
H321 H 0.806(3) 0.3507(6) 0.649(2) 0.032(7) Uiso 1 1 d D . .
H421 H 0.860(2) 0.2934(9) 0.3950(12) 0.027(7) Uiso 1 1 d D . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N2 1.9928(13) . ?
Cu1 N1 2.0027(13) . ?
Cu1 O221 2.0072(12) . ?
Cu1 O11 2.0238(11) . ?
Cu1 O121 2.2600(11) . ?
Cu1 O21 2.5217(10) . ?
Cu2 O21 1.9828(10) . ?
Cu2 N3 1.9879(13) . ?
Cu2 O321 1.9966(10) . ?
Cu2 N4 2.0172(13) . ?
Cu2 O421 2.2631(12) . ?
Cu2 O11 2.4451(10) . ?
S1 O12 1.4603(12) . ?
S1 O14 1.4617(13) . ?
S1 O13 1.4722(12) . ?
S1 O11 1.5402(11) . ?
C1 N1 1.2826(19) . ?
C1 C111 1.496(2) . ?
C1 C121 1.526(2) . ?
N1 O1 1.3938(17) . ?
O1 H1 0.84 . ?
C111 C112 1.395(2) . ?
C111 C116 1.398(2) . ?
C112 C113 1.393(2) . ?
C112 H112 0.95 . ?
C113 C114 1.395(3) . ?
C113 H113 0.95 . ?
C114 C115 1.386(3) . ?
C114 H114 0.95 . ?
C115 C116 1.397(2) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 O121 1.4435(18) . ?
C121 C126 1.531(2) . ?
C121 C122 1.534(2) . ?
O121 H121 0.804(17) . ?
C122 C123 1.533(2) . ?
C122 H12A 0.99 . ?
C122 H12B 0.99 . ?
C123 C124 1.527(3) . ?
C123 H12C 0.99 . ?
C123 H12D 0.99 . ?
C124 C125 1.530(3) . ?
C124 H12E 0.99 . ?
C124 H12F 0.99 . ?
C125 C126 1.529(2) . ?
C125 H12G 0.99 . ?
C125 H12H 0.99 . ?
C126 H12I 0.99 . ?
C126 H12J 0.99 . ?
C2 N2 1.283(2) . ?
C2 C211 1.499(2) . ?
C2 C221 1.519(2) . ?
N2 O2 1.3728(17) . ?
O2 H2 0.84 . ?
C211 C212 1.389(2) . ?
C211 C216 1.393(2) . ?
C212 C213 1.396(2) . ?
C212 H212 0.95 . ?
C213 C214 1.384(3) . ?
C213 H213 0.95 . ?
C214 C215 1.382(3) . ?
C214 H214 0.95 . ?
C215 C216 1.392(2) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 O221 1.4539(18) . ?
C221 C222 1.533(2) . ?
C221 C226 1.537(2) . ?
O221 H221 0.836(17) . ?
C222 C223 1.529(2) . ?
C222 H22A 0.99 . ?
C222 H22B 0.99 . ?
C223 C224 1.537(3) . ?
C223 H22C 0.99 . ?
C223 H22D 0.99 . ?
C224 C225 1.516(4) . ?
C224 H22E 0.99 . ?
C224 H22F 0.99 . ?
C225 C226 1.537(3) . ?
C225 H22G 0.99 . ?
C225 H22H 0.99 . ?
C226 H22I 0.99 . ?
C226 H22J 0.99 . ?
S2 O22 1.4530(15) . ?
S2 O23 1.4623(12) . ?
S2 O24 1.4625(15) . ?
S2 O21 1.5334(11) . ?
C3 N3 1.2810(18) . ?
C3 C311 1.486(2) . ?
C3 C321 1.5218(19) . ?
N3 O3 1.3815(17) . ?
O3 H3 0.84 . ?
C311 C316 1.392(2) . ?
C311 C312 1.393(2) . ?
C312 C313 1.394(2) . ?
C312 H312 0.95 . ?
C313 C314 1.389(3) . ?
C313 H313 0.95 . ?
C314 C315 1.394(3) . ?
C314 H314 0.95 . ?
C315 C316 1.391(3) . ?
C315 H315 0.95 . ?
C316 H316 0.95 . ?
C321 O321 1.4487(17) . ?
C321 C326 1.535(2) . ?
C321 C322 1.535(2) . ?
O321 H321 0.810(17) . ?
C322 C323 1.521(2) . ?
C322 H32A 0.99 . ?
C322 H32B 0.99 . ?
C323 C324 1.522(3) . ?
C323 H32C 0.99 . ?
C323 H32D 0.99 . ?
C324 C325 1.532(3) . ?
C324 H32E 0.99 . ?
C324 H32F 0.99 . ?
C325 C326 1.529(2) . ?
C325 H32G 0.99 . ?
C325 H32H 0.99 . ?
C326 H32I 0.99 . ?
C326 H32J 0.99 . ?
C4 N4 1.2842(19) . ?
C4 C411 1.492(2) . ?
C4 C421 1.528(2) . ?
N4 O4 1.3883(17) . ?
O4 H4 0.84 . ?
C411 C412 1.394(2) . ?
C411 C416 1.400(3) . ?
C412 C413 1.399(3) . ?
C412 H412 0.95 . ?
C413 C414 1.381(4) . ?
C413 H413 0.95 . ?
C414 C415 1.397(4) . ?
C414 H414 0.95 . ?
C415 C416 1.386(3) . ?
C415 H415 0.95 . ?
C416 H416 0.95 . ?
C421 O421 1.4318(19) . ?
C421 C426 1.536(2) . ?
C421 C422 1.540(2) . ?
O421 H421 0.831(17) . ?
C422 C423 1.529(3) . ?
C422 H42A 0.99 . ?
C422 H42B 0.99 . ?
C423 C424 1.527(3) . ?
C423 H42C 0.99 . ?
C423 H42D 0.99 . ?
C424 C425 1.527(3) . ?
C424 H42E 0.99 . ?
C424 H42F 0.99 . ?
C425 C426 1.539(3) . ?
C425 H42G 0.99 . ?
C425 H42H 0.99 . ?
C426 H42I 0.99 . ?
C426 H42J 0.99 . ?
C51 C52 1.472(5) . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 O52 1.171(4) . ?
C52 O53 1.350(4) . ?
O53 C54 1.450(4) . ?
C54 C55 1.461(6) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?

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
N2 Cu1 N1 169.37(5) . . ?
N2 Cu1 O221 79.40(5) . . ?
N1 Cu1 O221 90.93(5) . . ?
N2 Cu1 O11 98.52(5) . . ?
N1 Cu1 O11 92.06(5) . . ?
O221 Cu1 O11 160.74(5) . . ?
N2 Cu1 O121 104.59(5) . . ?
N1 Cu1 O121 74.64(5) . . ?
O221 Cu1 O121 111.19(4) . . ?
O11 Cu1 O121 87.93(4) . . ?
O11 Cu1 O21 74.56(4) . . ?
N1 Cu1 O21 81.68(5) . . ?
O121 Cu1 O21 149.96(3) . . ?
N2 Cu1 O21 102.05(5) . . ?
O221 Cu1 O21 87.09(4) . . ?
O11 Cu2 O21 77.05(4) . . ?
O11 Cu2 N3 96.44(5) . . ?
O11 Cu2 O321 92.13(4) . . ?
O11 Cu2 N4 84.04(5) . . ?
O11 Cu2 O421 154.58(4) . . ?
O21 Cu2 N3 97.68(5) . . ?
O21 Cu2 O321 168.76(4) . . ?
N3 Cu2 O321 80.31(5) . . ?
O21 Cu2 N4 93.75(5) . . ?
N3 Cu2 N4 168.38(5) . . ?
O321 Cu2 N4 88.07(5) . . ?
O21 Cu2 O421 91.77(4) . . ?
N3 Cu2 O421 107.75(5) . . ?
O321 Cu2 O421 99.38(4) . . ?
N4 Cu2 O421 73.86(5) . . ?
O12 S1 O14 113.00(8) . . ?
O12 S1 O13 111.23(7) . . ?
O14 S1 O13 111.28(7) . . ?
O12 S1 O11 107.64(6) . . ?
O14 S1 O11 107.62(7) . . ?
O13 S1 O11 105.67(6) . . ?
S1 O11 Cu1 131.04(7) . . ?
N1 C1 C111 121.06(13) . . ?
N1 C1 C121 117.64(12) . . ?
C111 C1 C121 121.30(12) . . ?
C1 N1 O1 114.40(12) . . ?
C1 N1 Cu1 124.54(10) . . ?
O1 N1 Cu1 120.95(9) . . ?
N1 O1 H1 109.5 . . ?
C112 C111 C116 120.26(14) . . ?
C112 C111 C1 119.65(14) . . ?
C116 C111 C1 120.08(13) . . ?
C113 C112 C111 119.66(15) . . ?
C113 C112 H112 120.2 . . ?
C111 C112 H112 120.2 . . ?
C112 C113 C114 120.12(16) . . ?
C112 C113 H113 119.9 . . ?
C114 C113 H113 119.9 . . ?
C115 C114 C113 120.20(16) . . ?
C115 C114 H114 119.9 . . ?
C113 C114 H114 119.9 . . ?
C114 C115 C116 120.14(17) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C115 C116 C111 119.59(15) . . ?
C115 C116 H116 120.2 . . ?
C111 C116 H116 120.2 . . ?
O121 C121 C1 108.62(11) . . ?
O121 C121 C126 107.22(12) . . ?
C1 C121 C126 109.86(11) . . ?
O121 C121 C122 110.68(11) . . ?
C1 C121 C122 109.49(12) . . ?
C126 C121 C122 110.92(13) . . ?
C121 O121 Cu1 114.24(8) . . ?
C121 O121 H121 111(2) . . ?
Cu1 O121 H121 99.3(19) . . ?
C123 C122 C121 112.13(14) . . ?
C123 C122 H12A 109.2 . . ?
C121 C122 H12A 109.2 . . ?
C123 C122 H12B 109.2 . . ?
C121 C122 H12B 109.2 . . ?
H12A C122 H12B 107.9 . . ?
C124 C123 C122 111.10(14) . . ?
C124 C123 H12C 109.4 . . ?
C122 C123 H12C 109.4 . . ?
C124 C123 H12D 109.4 . . ?
C122 C123 H12D 109.4 . . ?
H12C C123 H12D 108 . . ?
C123 C124 C125 110.44(15) . . ?
C123 C124 H12E 109.6 . . ?
C125 C124 H12E 109.6 . . ?
C123 C124 H12F 109.6 . . ?
C125 C124 H12F 109.6 . . ?
H12E C124 H12F 108.1 . . ?
C126 C125 C124 111.46(16) . . ?
C126 C125 H12G 109.3 . . ?
C124 C125 H12G 109.3 . . ?
C126 C125 H12H 109.3 . . ?
C124 C125 H12H 109.3 . . ?
H12G C125 H12H 108 . . ?
C125 C126 C121 111.49(12) . . ?
C125 C126 H12I 109.3 . . ?
C121 C126 H12I 109.3 . . ?
C125 C126 H12J 109.3 . . ?
C121 C126 H12J 109.3 . . ?
H12I C126 H12J 108 . . ?
N2 C2 C211 121.57(14) . . ?
N2 C2 C221 117.19(13) . . ?
C211 C2 C221 121.23(13) . . ?
C2 N2 O2 114.17(13) . . ?
C2 N2 Cu1 118.47(10) . . ?
O2 N2 Cu1 127.36(10) . . ?
N2 O2 H2 109.5 . . ?
C212 C211 C216 119.41(15) . . ?
C212 C211 C2 118.89(14) . . ?
C216 C211 C2 121.69(14) . . ?
C211 C212 C213 120.12(16) . . ?
C211 C212 H212 119.9 . . ?
C213 C212 H212 119.9 . . ?
C214 C213 C212 120.15(17) . . ?
C214 C213 H213 119.9 . . ?
C212 C213 H213 119.9 . . ?
C215 C214 C213 119.85(16) . . ?
C215 C214 H214 120.1 . . ?
C213 C214 H214 120.1 . . ?
C214 C215 C216 120.37(17) . . ?
C214 C215 H215 119.8 . . ?
C216 C215 H215 119.8 . . ?
C215 C216 C211 120.08(17) . . ?
C215 C216 H216 120 . . ?
C211 C216 H216 120 . . ?
O221 C221 C2 107.12(12) . . ?
O221 C221 C222 110.56(12) . . ?
C2 C221 C222 111.16(12) . . ?
O221 C221 C226 106.80(12) . . ?
C2 C221 C226 109.76(13) . . ?
C222 C221 C226 111.27(14) . . ?
C221 O221 Cu1 116.34(9) . . ?
C221 O221 H221 111(2) . . ?
Cu1 O221 H221 105(2) . . ?
C223 C222 C221 112.05(15) . . ?
C223 C222 H22A 109.2 . . ?
C221 C222 H22A 109.2 . . ?
C223 C222 H22B 109.2 . . ?
C221 C222 H22B 109.2 . . ?
H22A C222 H22B 107.9 . . ?
C222 C223 C224 110.84(16) . . ?
C222 C223 H22C 109.5 . . ?
C224 C223 H22C 109.5 . . ?
C222 C223 H22D 109.5 . . ?
C224 C223 H22D 109.5 . . ?
H22C C223 H22D 108.1 . . ?
C225 C224 C223 111.00(16) . . ?
C225 C224 H22E 109.4 . . ?
C223 C224 H22E 109.4 . . ?
C225 C224 H22F 109.4 . . ?
C223 C224 H22F 109.4 . . ?
H22E C224 H22F 108 . . ?
C224 C225 C226 111.63(17) . . ?
C224 C225 H22G 109.3 . . ?
C226 C225 H22G 109.3 . . ?
C224 C225 H22H 109.3 . . ?
C226 C225 H22H 109.3 . . ?
H22G C225 H22H 108 . . ?
C225 C226 C221 111.38(15) . . ?
C225 C226 H22I 109.4 . . ?
C221 C226 H22I 109.4 . . ?
C225 C226 H22J 109.4 . . ?
C221 C226 H22J 109.4 . . ?
H22I C226 H22J 108 . . ?
O22 S2 O23 111.71(9) . . ?
O22 S2 O24 113.23(11) . . ?
O23 S2 O24 110.84(8) . . ?
O22 S2 O21 107.99(8) . . ?
O23 S2 O21 105.59(7) . . ?
O24 S2 O21 107.03(7) . . ?
S2 O21 Cu2 128.62(7) . . ?
N3 C3 C311 123.27(13) . . ?
N3 C3 C321 116.24(12) . . ?
C311 C3 C321 120.48(12) . . ?
C3 N3 O3 115.32(12) . . ?
C3 N3 Cu2 117.83(10) . . ?
O3 N3 Cu2 126.65(9) . . ?
N3 O3 H3 109.5 . . ?
C316 C311 C312 120.10(15) . . ?
C316 C311 C3 118.37(14) . . ?
C312 C311 C3 121.49(14) . . ?
C311 C312 C313 119.78(18) . . ?
C311 C312 H312 120.1 . . ?
C313 C312 H312 120.1 . . ?
C314 C313 C312 120.22(19) . . ?
C314 C313 H313 119.9 . . ?
C312 C313 H313 119.9 . . ?
C313 C314 C315 119.82(16) . . ?
C313 C314 H314 120.1 . . ?
C315 C314 H314 120.1 . . ?
C316 C315 C314 120.2(2) . . ?
C316 C315 H315 119.9 . . ?
C314 C315 H315 119.9 . . ?
C315 C316 C311 119.87(19) . . ?
C315 C316 H316 120.1 . . ?
C311 C316 H316 120.1 . . ?
O321 C321 C3 108.10(11) . . ?
O321 C321 C326 110.06(11) . . ?
C3 C321 C326 110.66(11) . . ?
O321 C321 C322 106.20(11) . . ?
C3 C321 C322 109.96(12) . . ?
C326 C321 C322 111.71(12) . . ?
C321 O321 Cu2 114.35(8) . . ?
C321 O321 H321 111(2) . . ?
Cu2 O321 H321 100(2) . . ?
C323 C322 C321 111.26(13) . . ?
C323 C322 H32A 109.4 . . ?
C321 C322 H32A 109.4 . . ?
C323 C322 H32B 109.4 . . ?
C321 C322 H32B 109.4 . . ?
H32A C322 H32B 108 . . ?
C322 C323 C324 111.25(14) . . ?
C322 C323 H32C 109.4 . . ?
C324 C323 H32C 109.4 . . ?
C322 C323 H32D 109.4 . . ?
C324 C323 H32D 109.4 . . ?
H32C C323 H32D 108 . . ?
C323 C324 C325 110.42(14) . . ?
C323 C324 H32E 109.6 . . ?
C325 C324 H32E 109.6 . . ?
C323 C324 H32F 109.6 . . ?
C325 C324 H32F 109.6 . . ?
H32E C324 H32F 108.1 . . ?
C326 C325 C324 111.05(15) . . ?
C326 C325 H32G 109.4 . . ?
C324 C325 H32G 109.4 . . ?
C326 C325 H32H 109.4 . . ?
C324 C325 H32H 109.4 . . ?
H32G C325 H32H 108 . . ?
C325 C326 C321 111.97(12) . . ?
C325 C326 H32I 109.2 . . ?
C321 C326 H32I 109.2 . . ?
C325 C326 H32J 109.2 . . ?
C321 C326 H32J 109.2 . . ?
H32I C326 H32J 107.9 . . ?
N4 C4 C411 120.81(14) . . ?
N4 C4 C421 116.81(13) . . ?
C411 C4 C421 122.35(13) . . ?
C4 N4 O4 115.07(13) . . ?
C4 N4 Cu2 124.35(11) . . ?
O4 N4 Cu2 119.67(9) . . ?
N4 O4 H4 109.5 . . ?
C412 C411 C416 119.61(16) . . ?
C412 C411 C4 121.46(16) . . ?
C416 C411 C4 118.91(15) . . ?
C411 C412 C413 119.84(19) . . ?
C411 C412 H412 120.1 . . ?
C413 C412 H412 120.1 . . ?
C414 C413 C412 120.2(2) . . ?
C414 C413 H413 119.9 . . ?
C412 C413 H413 119.9 . . ?
C413 C414 C415 120.1(2) . . ?
C413 C414 H414 119.9 . . ?
C415 C414 H414 119.9 . . ?
C416 C415 C414 120.0(2) . . ?
C416 C415 H415 120 . . ?
C414 C415 H415 120 . . ?
C415 C416 C411 120.2(2) . . ?
C415 C416 H416 119.9 . . ?
C411 C416 H416 119.9 . . ?
O421 C421 C4 108.90(11) . . ?
O421 C421 C426 106.94(12) . . ?
C4 C421 C426 110.57(13) . . ?
O421 C421 C422 109.93(13) . . ?
C4 C421 C422 110.24(13) . . ?
C426 C421 C422 110.20(12) . . ?
C421 O421 Cu2 114.53(9) . . ?
C421 O421 H421 109(2) . . ?
Cu2 O421 H421 98(2) . . ?
C423 C422 C421 111.27(14) . . ?
C423 C422 H42A 109.4 . . ?
C421 C422 H42A 109.4 . . ?
C423 C422 H42B 109.4 . . ?
C421 C422 H42B 109.4 . . ?
H42A C422 H42B 108 . . ?
C424 C423 C422 110.93(15) . . ?
C424 C423 H42C 109.5 . . ?
C422 C423 H42C 109.5 . . ?
C424 C423 H42D 109.5 . . ?
C422 C423 H42D 109.5 . . ?
H42C C423 H42D 108 . . ?
C423 C424 C425 110.95(14) . . ?
C423 C424 H42E 109.5 . . ?
C425 C424 H42E 109.4 . . ?
C423 C424 H42F 109.4 . . ?
C425 C424 H42F 109.4 . . ?
H42E C424 H42F 108 . . ?
C424 C425 C426 111.86(16) . . ?
C424 C425 H42G 109.2 . . ?
C426 C425 H42G 109.2 . . ?
C424 C425 H42H 109.2 . . ?
C426 C425 H42H 109.2 . . ?
H42G C425 H42H 107.9 . . ?
C421 C426 C425 111.46(13) . . ?
C421 C426 H42I 109.3 . . ?
C425 C426 H42I 109.3 . . ?
C421 C426 H42J 109.3 . . ?
C425 C426 H42J 109.3 . . ?
H42I C426 H42J 108 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O52 C52 O53 124.1(3) . . ?
O52 C52 C51 125.1(3) . . ?
O53 C52 C51 110.3(3) . . ?
C52 O53 C54 116.2(3) . . ?
O53 C54 C55 110.9(3) . . ?
O53 C54 H54A 109.5 . . ?
C55 C54 H54A 109.5 . . ?
O53 C54 H54B 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 108 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O21 0.84 2.04 2.7432(17) 140.8 .
O121 H121 O12 0.804(17) 1.906(17) 2.6955(16) 167(3) .
O2 H2 O14 0.84 1.75 2.5807(18) 170.5 .
O221 H221 O23 0.836(17) 1.798(17) 2.6298(17) 173(3) .
O3 H3 O24 0.84 1.77 2.5893(19) 165 .
O321 H321 O13 0.810(17) 1.778(18) 2.5847(16) 174(3) .
O4 H4 O11 0.84 2.03 2.7648(16) 145.6 .
O421 H421 O22 0.831(17) 1.869(18) 2.6815(19) 165(3) .

#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_modd82

_database_code_depnum_ccdc_archive 'CCDC 1024911'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

_audit_creation_date             2013-09-16T10:39:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C78 H92.15 Mn3 N6 O13.08'
_chemical_formula_moiety         'C78 H96 Mn3 N6 O12,1.05(H2 O)'
_chemical_formula_weight         1487.77

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  '-r 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   15.6069(9)
_cell_length_b                   15.6069(9)
_cell_length_c                   29.9848(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6325.1(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5739
_cell_measurement_theta_min      3.7092
_cell_measurement_theta_max      32.5969

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2345
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0855
-2 5 -8 0.0197
1 0 1 0.0709
-1 0 -1 0.1185
1 -1 -1 0.084
-1 1 1 0.1317
-2 6 -3 0.0426

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
     CrysAlisPro, Oxford Diffraction Ltd.,
Analytical numeric absorption correction using a multifaceted crystal
           model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  0.955

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      -0.022869579
_diffrn_orient_matrix_ub_12      0.0292346865
_diffrn_orient_matrix_ub_13      0.0024067316
_diffrn_orient_matrix_ub_21      0.0373570493
_diffrn_orient_matrix_ub_22      0.0311162714
_diffrn_orient_matrix_ub_23      0.0153428776
_diffrn_orient_matrix_ub_31      0.0290079981
_diffrn_orient_matrix_ub_32      0.0305713869
_diffrn_orient_matrix_ub_33      -0.0177962056
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_unetI/netI     0.118
_diffrn_reflns_number            28986
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.72
_diffrn_reflns_theta_max         32.65
_diffrn_reflns_theta_full        31.5
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.945
_reflns_number_total             4887
_reflns_number_gt                2154
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

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

The site occupancy of the solvent water molecule refined to 0.541(16). The 
accompanying hydrogen atoms were not located. The remaining electron density
 was effectively removed by use of the program Squeeze.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1005P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4887
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1736
_refine_ls_wR_factor_gt          0.1559
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_restrained_S_all      0.802
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.089

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 0.6667 0.3333 0.8333 0.0386(2) Uani 1 6 d S . .
Mn2 Mn 0.6667 0.3333 0.715412(18) 0.0403(2) Uani 1 3 d S . .
C1 C 0.49275(18) 0.33052(17) 0.74369(7) 0.0409(5) Uani 1 1 d . . .
N1 N 0.55702(14) 0.30695(14) 0.75698(6) 0.0391(4) Uani 1 1 d . . .
O1 O 0.54820(11) 0.26794(12) 0.79829(5) 0.0417(4) Uani 1 1 d . . .
C111 C 0.4087(2) 0.3156(2) 0.77174(8) 0.0493(6) Uani 1 1 d . . .
C112 C 0.3144(2) 0.2357(2) 0.76447(9) 0.0621(8) Uani 1 1 d . . .
H112 H 0.3037 0.1918 0.7404 0.075 Uiso 1 1 calc R . .
C113 C 0.2362(3) 0.2189(3) 0.79162(12) 0.0842(11) Uani 1 1 d . . .
H113 H 0.1723 0.1638 0.7863 0.101 Uiso 1 1 calc R . .
C114 C 0.2509(3) 0.2811(4) 0.82574(12) 0.0999(14) Uani 1 1 d . . .
H114 H 0.1973 0.2685 0.8448 0.12 Uiso 1 1 calc R . .
C115 C 0.3434(4) 0.3632(4) 0.83339(13) 0.1207(18) Uani 1 1 d . . .
H115 H 0.3521 0.4083 0.8566 0.145 Uiso 1 1 calc R . .
C116 C 0.4238(3) 0.3794(3) 0.80662(11) 0.0915(12) Uani 1 1 d . . .
H116 H 0.488 0.4335 0.8124 0.11 Uiso 1 1 calc R . .
C121 C 0.51632(18) 0.37775(18) 0.69751(7) 0.0409(5) Uani 1 1 d . . .
O121 O 0.61165(12) 0.39602(12) 0.68457(5) 0.0464(4) Uani 1 1 d . . .
C122 C 0.4390(2) 0.3071(2) 0.66376(8) 0.0555(7) Uani 1 1 d . . .
H12A H 0.4422 0.2455 0.6617 0.067 Uiso 1 1 calc R . .
H12B H 0.3719 0.2896 0.6741 0.067 Uiso 1 1 calc R . .
C123 C 0.4582(3) 0.3561(2) 0.61757(9) 0.0811(11) Uani 1 1 d . . .
H12C H 0.5222 0.3668 0.6059 0.097 Uiso 1 1 calc R . .
H12D H 0.4055 0.3113 0.5967 0.097 Uiso 1 1 calc R . .
C124 C 0.4606(2) 0.4537(3) 0.61940(10) 0.0772(10) Uani 1 1 d . . .
H12E H 0.3946 0.4424 0.6282 0.093 Uiso 1 1 calc R . .
H12F H 0.4762 0.4844 0.5894 0.093 Uiso 1 1 calc R . .
C125 C 0.5369(2) 0.5229(2) 0.65227(9) 0.0602(7) Uani 1 1 d . . .
H12G H 0.535 0.5853 0.6537 0.072 Uiso 1 1 calc R . .
H12H H 0.6036 0.5391 0.642 0.072 Uiso 1 1 calc R . .
C126 C 0.5181(2) 0.4765(2) 0.69877(8) 0.0529(7) Uani 1 1 d . . .
H12I H 0.5708 0.5222 0.7194 0.063 Uiso 1 1 calc R . .
H12J H 0.454 0.4659 0.7102 0.063 Uiso 1 1 calc R . .
O2 O 0 0 0.7379(2) 0.110(5) Uani 0.541(16) 3 d SP . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.9174(15) 17_556 ?
Mn1 O1 1.9175(15) 16_656 ?
Mn1 O1 1.9175(15) 2_655 ?
Mn1 O1 1.9175(15) 18_546 ?
Mn1 O1 1.9175(15) . ?
Mn1 O1 1.9175(15) 3_665 ?
Mn2 O121 1.8411(16) 2_655 ?
Mn2 O121 1.8411(16) 3_665 ?
Mn2 O121 1.8411(16) . ?
Mn2 N1 1.9867(19) 2_655 ?
Mn2 N1 1.9867(19) 3_665 ?
Mn2 N1 1.9867(19) . ?
C1 N1 1.292(3) . ?
C1 C111 1.476(3) . ?
C1 C121 1.525(3) . ?
N1 O1 1.357(2) . ?
C111 C116 1.380(4) . ?
C111 C112 1.391(4) . ?
C112 C113 1.378(4) . ?
C112 H112 0.95 . ?
C113 C114 1.348(5) . ?
C113 H113 0.95 . ?
C114 C115 1.389(7) . ?
C114 H114 0.95 . ?
C115 C116 1.403(5) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 O121 1.422(3) . ?
C121 C126 1.528(4) . ?
C121 C122 1.538(3) . ?
C122 C123 1.538(4) . ?
C122 H12A 0.99 . ?
C122 H12B 0.99 . ?
C123 C124 1.505(5) . ?
C123 H12C 0.99 . ?
C123 H12D 0.99 . ?
C124 C125 1.507(4) . ?
C124 H12E 0.99 . ?
C124 H12F 0.99 . ?
C125 C126 1.531(4) . ?
C125 H12G 0.99 . ?
C125 H12H 0.99 . ?
C126 H12I 0.99 . ?
C126 H12J 0.99 . ?

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 O1 92.85(6) 17_556 16_656 ?
O1 Mn1 O1 179.9990(10) 17_556 2_655 ?
O1 Mn1 O1 87.15(6) 16_656 2_655 ?
O1 Mn1 O1 92.85(6) 17_556 18_546 ?
O1 Mn1 O1 92.85(6) 16_656 18_546 ?
O1 Mn1 O1 87.15(6) 2_655 18_546 ?
O1 Mn1 O1 87.15(6) 17_556 . ?
O1 Mn1 O1 179.9970(10) 16_656 . ?
O1 Mn1 O1 92.85(6) 2_655 . ?
O1 Mn1 O1 87.15(6) 18_546 . ?
O1 Mn1 O1 87.15(6) 17_556 3_665 ?
O1 Mn1 O1 87.15(6) 16_656 3_665 ?
O1 Mn1 O1 92.85(6) 2_655 3_665 ?
O1 Mn1 O1 179.9970(10) 18_546 3_665 ?
O1 Mn1 O1 92.85(6) . 3_665 ?
O121 Mn2 O121 96.98(7) 2_655 3_665 ?
O121 Mn2 O121 96.98(7) 2_655 . ?
O121 Mn2 O121 96.98(7) 3_665 . ?
O121 Mn2 N1 80.97(7) 2_655 2_655 ?
O121 Mn2 N1 97.78(7) 3_665 2_655 ?
O121 Mn2 N1 165.23(7) . 2_655 ?
O121 Mn2 N1 165.24(7) 2_655 3_665 ?
O121 Mn2 N1 80.97(7) 3_665 3_665 ?
O121 Mn2 N1 97.78(7) . 3_665 ?
N1 Mn2 N1 84.81(8) 2_655 3_665 ?
O121 Mn2 N1 97.78(7) 2_655 . ?
O121 Mn2 N1 165.23(8) 3_665 . ?
O121 Mn2 N1 80.97(7) . . ?
N1 Mn2 N1 84.81(8) 2_655 . ?
N1 Mn2 N1 84.81(8) 3_665 . ?
N1 C1 C111 122.4(2) . . ?
N1 C1 C121 112.6(2) . . ?
C111 C1 C121 125.0(2) . . ?
C1 N1 O1 119.37(18) . . ?
C1 N1 Mn2 117.28(15) . . ?
O1 N1 Mn2 123.33(14) . . ?
N1 O1 Mn1 114.02(12) . . ?
C116 C111 C112 119.3(3) . . ?
C116 C111 C1 120.0(3) . . ?
C112 C111 C1 120.7(2) . . ?
C113 C112 C111 121.1(3) . . ?
C113 C112 H112 119.5 . . ?
C111 C112 H112 119.5 . . ?
C114 C113 C112 119.7(4) . . ?
C114 C113 H113 120.1 . . ?
C112 C113 H113 120.1 . . ?
C113 C114 C115 120.9(3) . . ?
C113 C114 H114 119.5 . . ?
C115 C114 H114 119.5 . . ?
C114 C115 C116 119.6(4) . . ?
C114 C115 H115 120.2 . . ?
C116 C115 H115 120.2 . . ?
C111 C116 C115 119.3(4) . . ?
C111 C116 H116 120.4 . . ?
C115 C116 H116 120.4 . . ?
O121 C121 C1 108.68(18) . . ?
O121 C121 C126 108.4(2) . . ?
C1 C121 C126 110.09(19) . . ?
O121 C121 C122 109.4(2) . . ?
C1 C121 C122 109.75(19) . . ?
C126 C121 C122 110.6(2) . . ?
C121 O121 Mn2 118.40(13) . . ?
C123 C122 C121 110.4(2) . . ?
C123 C122 H12A 109.6 . . ?
C121 C122 H12A 109.6 . . ?
C123 C122 H12B 109.6 . . ?
C121 C122 H12B 109.6 . . ?
H12A C122 H12B 108.1 . . ?
C124 C123 C122 111.8(3) . . ?
C124 C123 H12C 109.3 . . ?
C122 C123 H12C 109.3 . . ?
C124 C123 H12D 109.3 . . ?
C122 C123 H12D 109.3 . . ?
H12C C123 H12D 107.9 . . ?
C123 C124 C125 111.1(3) . . ?
C123 C124 H12E 109.4 . . ?
C125 C124 H12E 109.4 . . ?
C123 C124 H12F 109.4 . . ?
C125 C124 H12F 109.4 . . ?
H12E C124 H12F 108 . . ?
C124 C125 C126 111.1(2) . . ?
C124 C125 H12G 109.4 . . ?
C126 C125 H12G 109.4 . . ?
C124 C125 H12H 109.4 . . ?
C126 C125 H12H 109.4 . . ?
H12G C125 H12H 108 . . ?
C121 C126 C125 111.0(2) . . ?
C121 C126 H12I 109.4 . . ?
C125 C126 H12I 109.4 . . ?
C121 C126 H12J 109.4 . . ?
C125 C126 H12J 109.4 . . ?
H12I C126 H12J 108 . . ?


#===end
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_modd218
_database_code_depnum_ccdc_archive 'CCDC 1024912'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

_audit_creation_date             2011-06-10T12:38:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C60 H78 Co3 N4 O12'
_chemical_formula_moiety         'C60 H78 Co3 N4 O12'
_chemical_formula_weight         1224.05

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_space_group_name_Hall  '-p 2ab 2ac'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   27.6849(9)
_cell_length_b                   23.9258(5)
_cell_length_c                   10.9518(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7254.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22723
_cell_measurement_theta_min      3.4758
_cell_measurement_theta_max      32.3748

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       slab
_exptl_crystal_colour            dark_brown
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2572
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0433
-1 0 0 0.0433
0 1 0 0.0926
0 -1 0 0.1446
-2 1 1 0.1357
0 1 1 0.1635
-1 1 -1 0.0399
1 -1 1 0.1385
-6 0 -2 0.0413

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.73
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_T_max  0.944

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      0.0000109796
_diffrn_orient_matrix_ub_12      -0.0044377833
_diffrn_orient_matrix_ub_13      0.0253543142
_diffrn_orient_matrix_ub_21      0.0309039361
_diffrn_orient_matrix_ub_22      -0.0257803139
_diffrn_orient_matrix_ub_23      -0.0033698978
_diffrn_orient_matrix_ub_31      0.0570311836
_diffrn_orient_matrix_ub_32      0.0139885441
_diffrn_orient_matrix_ub_33      0.0018275721
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_number            82326
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             8320
_reflns_number_gt                6422
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

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

Despite numerous attempts, the solvent was not able to be modelled
    satisfactorily as disordered EtOAc/H2O with final R1 ~.12. This 
electron density was effectively removed by use of the program Squeeze.
The phenyl ring of one oxime ligand and several atoms of the coordinated
 iso-butyrate ligand were modelled as being disordered over two sets of 
sites with occupancies set at 0.5 after trial refinement.
Due to the close approach between the electron density and O2, it is
assumed that there is a hydrogen atom on O2 although this was not located,
 possibly due to the disorder in that ligand.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0650P)²+70.0663P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8320
_refine_ls_number_parameters     417
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_ref         0.2451
_refine_ls_wR_factor_gt          0.2389
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.129

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
Co1 Co 0.59766(3) 0.55689(3) 0.46205(7) 0.0226(2) Uani 1 1 d . . .
Co2 Co 0.5 0.5 0.5 0.0201(2) Uani 1 2 d S . .
C1 C 0.5563(2) 0.6368(2) 0.6410(5) 0.0232(11) Uani 1 1 d . . .
C111 C 0.5188(2) 0.6661(2) 0.7153(6) 0.0259(12) Uani 1 1 d . . .
C112 C 0.5124(2) 0.6529(3) 0.8371(6) 0.0338(14) Uani 1 1 d . . .
H112 H 0.5318 0.6247 0.8734 0.041 Uiso 1 1 calc R . .
C113 C 0.4780(3) 0.6804(3) 0.9069(7) 0.0443(17) Uani 1 1 d . . .
H113 H 0.4741 0.6716 0.9909 0.053 Uiso 1 1 calc R . .
C114 C 0.4497(2) 0.7207(3) 0.8527(8) 0.0447(18) Uani 1 1 d . . .
H114 H 0.4261 0.7397 0.9002 0.054 Uiso 1 1 calc R . .
C115 C 0.4549(2) 0.7340(3) 0.7296(7) 0.0394(17) Uani 1 1 d . . .
H115 H 0.435 0.7617 0.6928 0.047 Uiso 1 1 calc R . .
C116 C 0.4897(2) 0.7061(2) 0.6617(7) 0.0325(14) Uani 1 1 d . . .
H116 H 0.4936 0.7146 0.5776 0.039 Uiso 1 1 calc R . .
C121 C 0.6065(2) 0.6612(2) 0.6213(6) 0.0265(12) Uani 1 1 d D . .
C122 C 0.6327(2) 0.6687(3) 0.7444(6) 0.0305(13) Uani 1 1 d . . .
H12A H 0.6127 0.6925 0.7986 0.037 Uiso 1 1 calc R . .
H12B H 0.6365 0.6318 0.7841 0.037 Uiso 1 1 calc R . .
C123 C 0.6823(2) 0.6955(3) 0.7283(7) 0.0377(15) Uani 1 1 d . . .
H12C H 0.698 0.6999 0.8089 0.045 Uiso 1 1 calc R . .
H12D H 0.7029 0.6711 0.6772 0.045 Uiso 1 1 calc R . .
C124 C 0.6771(2) 0.7519(3) 0.6683(7) 0.0409(16) Uani 1 1 d . . .
H12E H 0.7093 0.7693 0.659 0.049 Uiso 1 1 calc R . .
H12F H 0.6572 0.7766 0.7206 0.049 Uiso 1 1 calc R . .
C125 C 0.6531(2) 0.7459(3) 0.5422(7) 0.0363(15) Uani 1 1 d . . .
H12G H 0.6741 0.7233 0.4881 0.044 Uiso 1 1 calc R . .
H12H H 0.6491 0.7833 0.5047 0.044 Uiso 1 1 calc R . .
C126 C 0.6034(2) 0.7174(2) 0.5555(6) 0.0305(13) Uani 1 1 d . . .
H12I H 0.5815 0.7424 0.6015 0.037 Uiso 1 1 calc R . .
H12J H 0.5893 0.7116 0.4734 0.037 Uiso 1 1 calc R . .
N1 N 0.54762(17) 0.58957(18) 0.5860(4) 0.0230(9) Uani 1 1 d . . .
O1 O 0.50340(14) 0.56664(15) 0.5974(4) 0.0237(8) Uani 1 1 d . . .
O121 O 0.63263(15) 0.62096(17) 0.5493(4) 0.0303(9) Uani 1 1 d D . .
H121 H 0.6545(18) 0.6331(16) 0.508(5) 0.04(2) Uiso 1 1 d D . .
O221 O 0.53547(14) 0.53607(15) 0.3743(4) 0.0226(8) Uani 1 1 d . . .
C2 C 0.4537(2) 0.5563(2) 0.3178(5) 0.0228(11) Uani 1 1 d . . .
N2 N 0.44602(16) 0.52852(18) 0.4168(4) 0.0210(9) Uani 1 1 d . A .
O2 O 0.39992(14) 0.51663(16) 0.4521(4) 0.0247(8) Uani 1 1 d . . .
C211 C 0.4127(3) 0.5708(4) 0.2320(9) 0.025(4) Uani 0.5 1 d PG A 1
C212 C 0.3903(4) 0.5279(4) 0.1679(11) 0.041(4) Uani 0.5 1 d PG A 1
H212 H 0.399 0.4902 0.1831 0.049 Uiso 0.5 1 calc PR A 1
C213 C 0.3551(4) 0.5403(5) 0.0815(9) 0.042(4) Uani 0.5 1 d PG A 1
H213 H 0.3398 0.511 0.0376 0.051 Uiso 0.5 1 calc PR A 1
C214 C 0.3424(3) 0.5956(5) 0.0592(8) 0.039(4) Uani 0.5 1 d PG A 1
H214 H 0.3183 0.604 0.0002 0.046 Uiso 0.5 1 calc PR A 1
C215 C 0.3648(3) 0.6385(4) 0.1234(10) 0.042(4) Uani 0.5 1 d PG A 1
H215 H 0.3561 0.6762 0.1082 0.05 Uiso 0.5 1 calc PR A 1
C216 C 0.4000(3) 0.6261(4) 0.2098(9) 0.032(3) Uani 0.5 1 d PG A 1
H216 H 0.4153 0.6554 0.2536 0.038 Uiso 0.5 1 calc PR A 1
C221 C 0.50709(19) 0.5662(2) 0.2893(5) 0.0223(11) Uani 1 1 d . A .
C222 C 0.5167(2) 0.6295(2) 0.2988(5) 0.0249(11) Uani 1 1 d . . .
H22A H 0.512 0.6414 0.3846 0.03 Uiso 1 1 calc R A .
H22B H 0.4927 0.6496 0.2482 0.03 Uiso 1 1 calc R . .
C223 C 0.5680(2) 0.6466(3) 0.2572(6) 0.0282(12) Uani 1 1 d . A .
H22C H 0.5709 0.6878 0.2574 0.034 Uiso 1 1 calc R . .
H22D H 0.5922 0.6314 0.315 0.034 Uiso 1 1 calc R . .
C224 C 0.5780(2) 0.6245(3) 0.1305(6) 0.0330(13) Uani 1 1 d . . .
H22E H 0.6119 0.6331 0.1084 0.04 Uiso 1 1 calc R A .
H22F H 0.5568 0.6439 0.0715 0.04 Uiso 1 1 calc R . .
C225 C 0.5697(2) 0.5610(3) 0.1205(6) 0.0329(13) Uani 1 1 d . A .
H22G H 0.5754 0.5488 0.0353 0.039 Uiso 1 1 calc R . .
H22H H 0.593 0.5412 0.1737 0.039 Uiso 1 1 calc R . .
C226 C 0.5179(2) 0.5461(2) 0.1587(5) 0.0246(11) Uani 1 1 d . . .
H22I H 0.5135 0.5051 0.1541 0.029 Uiso 1 1 calc R A .
H22J H 0.4948 0.5637 0.1013 0.029 Uiso 1 1 calc R . .
C231 C 0.4134(4) 0.5809(4) 0.2466(9) 0.029(5) Uani 0.5 1 d PG A 2
C232 C 0.3955(4) 0.5519(4) 0.1463(11) 0.045(4) Uani 0.5 1 d PG A 2
H232 H 0.4087 0.5165 0.1253 0.054 Uiso 0.5 1 calc PR A 2
C233 C 0.3584(4) 0.5746(5) 0.0767(9) 0.045(4) Uani 0.5 1 d PG A 2
H233 H 0.3463 0.5548 0.0082 0.054 Uiso 0.5 1 calc PR A 2
C234 C 0.3392(3) 0.6264(5) 0.1074(9) 0.039(3) Uani 0.5 1 d PG A 2
H234 H 0.3138 0.6419 0.0598 0.047 Uiso 0.5 1 calc PR A 2
C235 C 0.3570(3) 0.6554(3) 0.2076(10) 0.037(3) Uani 0.5 1 d PG A 2
H235 H 0.3438 0.6908 0.2286 0.044 Uiso 0.5 1 calc PR A 2
C236 C 0.3941(3) 0.6327(4) 0.2772(9) 0.030(3) Uani 0.5 1 d PG A 2
H236 H 0.4063 0.6525 0.3458 0.036 Uiso 0.5 1 calc PR A 2
O11 O 0.65478(15) 0.54585(18) 0.3508(4) 0.0320(10) Uani 1 1 d . B .
O12 O 0.69199(19) 0.6274(2) 0.3745(6) 0.0565(15) Uani 1 1 d . B .
C11 C 0.6869(2) 0.5821(3) 0.3254(7) 0.0411(17) Uani 1 1 d . . .
C12 C 0.7209(8) 0.5556(7) 0.221(2) 0.036(5) Uani 0.5 1 d P B 1
H12 H 0.7082 0.5179 0.1976 0.043 Uiso 0.5 1 calc PR B 1
C13 C 0.772(4) 0.550(3) 0.266(10) 0.036(7) Uani 0.5 1 d P B 1
H13A H 0.7942 0.5551 0.1986 0.054 Uiso 0.5 1 calc PR B 1
H13B H 0.776 0.5121 0.3006 0.054 Uiso 0.5 1 calc PR B 1
H13C H 0.7777 0.5776 0.3298 0.054 Uiso 0.5 1 calc PR B 1
C14 C 0.7160(5) 0.5961(6) 0.1088(13) 0.040(3) Uani 0.5 1 d P B 1
H14A H 0.7312 0.5791 0.037 0.06 Uiso 0.5 1 calc PR B 1
H14B H 0.732 0.6316 0.1275 0.06 Uiso 0.5 1 calc PR B 1
H14C H 0.6817 0.6028 0.092 0.06 Uiso 0.5 1 calc PR B 1
C15 C 0.7232(7) 0.5784(7) 0.2227(18) 0.030(4) Uani 0.5 1 d P B 2
H15 H 0.7279 0.6169 0.1893 0.037 Uiso 0.5 1 calc PR B 2
C16 C 0.771(4) 0.560(3) 0.276(10) 0.036(7) Uani 0.5 1 d P B 2
H16A H 0.7916 0.5449 0.2114 0.054 Uiso 0.5 1 calc PR B 2
H16B H 0.765 0.5302 0.3371 0.054 Uiso 0.5 1 calc PR B 2
H16C H 0.7868 0.5914 0.3158 0.054 Uiso 0.5 1 calc PR B 2
C17 C 0.7032(5) 0.5425(8) 0.1215(15) 0.050(4) Uani 0.5 1 d P B 2
H17A H 0.668 0.5465 0.1185 0.075 Uiso 0.5 1 calc PR B 2
H17B H 0.7115 0.5033 0.1367 0.075 Uiso 0.5 1 calc PR B 2
H17C H 0.7171 0.5543 0.0433 0.075 Uiso 0.5 1 calc PR B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O2 1.996(4) 5_666 ?
Co1 O11 2.013(4) . ?
Co1 O221 2.034(4) . ?
Co1 O121 2.049(4) . ?
Co1 N1 2.091(5) . ?
Co2 N2 1.878(4) 5_666 ?
Co2 N2 1.878(4) . ?
Co2 O221 1.899(4) 5_666 ?
Co2 O221 1.899(4) . ?
Co2 O1 1.921(4) 5_666 ?
Co2 O1 1.921(4) . ?
C1 N1 1.302(7) . ?
C1 C111 1.494(8) . ?
C1 C121 1.524(8) . ?
C111 C116 1.380(8) . ?
C111 C112 1.382(9) . ?
C112 C113 1.387(9) . ?
C112 H112 0.95 . ?
C113 C114 1.377(11) . ?
C113 H113 0.95 . ?
C114 C115 1.393(11) . ?
C114 H114 0.95 . ?
C115 C116 1.390(9) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 O121 1.439(7) . ?
C121 C126 1.529(8) . ?
C121 C122 1.541(8) . ?
C122 C123 1.525(9) . ?
C122 H12A 0.99 . ?
C122 H12B 0.99 . ?
C123 C124 1.508(10) . ?
C123 H12C 0.99 . ?
C123 H12D 0.99 . ?
C124 C125 1.539(10) . ?
C124 H12E 0.99 . ?
C124 H12F 0.99 . ?
C125 C126 1.543(8) . ?
C125 H12G 0.99 . ?
C125 H12H 0.99 . ?
C126 H12I 0.99 . ?
C126 H12J 0.99 . ?
N1 O1 1.348(6) . ?
O121 H121 0.813(19) . ?
O221 C221 1.415(6) . ?
C2 N2 1.290(7) . ?
C2 C231 1.484(9) . ?
C2 C211 1.513(8) . ?
C2 C221 1.529(7) . ?
N2 O2 1.364(6) . ?
O2 Co1 1.996(4) 5_666 ?
C211 C212 1.39 . ?
C211 C216 1.39 . ?
C212 C213 1.39 . ?
C212 H212 0.95 . ?
C213 C214 1.39 . ?
C213 H213 0.95 . ?
C214 C215 1.39 . ?
C214 H214 0.95 . ?
C215 C216 1.39 . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 C226 1.538(8) . ?
C221 C222 1.543(8) . ?
C222 C223 1.548(8) . ?
C222 H22A 0.99 . ?
C222 H22B 0.99 . ?
C223 C224 1.510(9) . ?
C223 H22C 0.99 . ?
C223 H22D 0.99 . ?
C224 C225 1.540(9) . ?
C224 H22E 0.99 . ?
C224 H22F 0.99 . ?
C225 C226 1.537(8) . ?
C225 H22G 0.99 . ?
C225 H22H 0.99 . ?
C226 H22I 0.99 . ?
C226 H22J 0.99 . ?
C231 C232 1.39 . ?
C231 C236 1.39 . ?
C232 C233 1.39 . ?
C232 H232 0.95 . ?
C233 C234 1.39 . ?
C233 H233 0.95 . ?
C234 C235 1.39 . ?
C234 H234 0.95 . ?
C235 C236 1.39 . ?
C235 H235 0.95 . ?
C236 H236 0.95 . ?
O11 C11 1.272(8) . ?
O12 C11 1.219(9) . ?
C11 C15 1.51(2) . ?
C11 C12 1.61(2) . ?
C12 C13 1.50(11) . ?
C12 C14 1.57(3) . ?
C12 H12 1 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C17 1.51(3) . ?
C15 C16 1.51(11) . ?
C15 H15 1 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?

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
O2 Co1 O11 98.21(17) 5_666 . ?
O2 Co1 O221 92.02(16) 5_666 . ?
O11 Co1 O221 110.30(17) . . ?
O2 Co1 O121 115.07(17) 5_666 . ?
O11 Co1 O121 90.52(18) . . ?
O221 Co1 O121 143.47(16) . . ?
O2 Co1 N1 92.64(17) 5_666 . ?
O11 Co1 N1 164.15(18) . . ?
O221 Co1 N1 80.66(17) . . ?
O121 Co1 N1 74.37(17) . . ?
N2 Co2 N2 180.00(16) 5_666 . ?
N2 Co2 O221 83.96(18) 5_666 5_666 ?
N2 Co2 O221 96.04(18) . 5_666 ?
N2 Co2 O221 96.04(18) 5_666 . ?
N2 Co2 O221 83.96(18) . . ?
O221 Co2 O221 180.00(19) 5_666 . ?
N2 Co2 O1 90.39(18) 5_666 5_666 ?
N2 Co2 O1 89.61(18) . 5_666 ?
O221 Co2 O1 90.02(16) 5_666 5_666 ?
O221 Co2 O1 89.98(16) . 5_666 ?
N2 Co2 O1 89.61(18) 5_666 . ?
N2 Co2 O1 90.39(18) . . ?
O221 Co2 O1 89.98(16) 5_666 . ?
O221 Co2 O1 90.02(16) . . ?
O1 Co2 O1 180.0(2) 5_666 . ?
N1 C1 C111 122.1(5) . . ?
N1 C1 C121 115.7(5) . . ?
C111 C1 C121 122.1(5) . . ?
C116 C111 C112 119.6(6) . . ?
C116 C111 C1 119.9(6) . . ?
C112 C111 C1 120.4(5) . . ?
C111 C112 C113 120.7(6) . . ?
C111 C112 H112 119.6 . . ?
C113 C112 H112 119.6 . . ?
C114 C113 C112 119.1(7) . . ?
C114 C113 H113 120.5 . . ?
C112 C113 H113 120.5 . . ?
C113 C114 C115 121.2(6) . . ?
C113 C114 H114 119.4 . . ?
C115 C114 H114 119.4 . . ?
C116 C115 C114 118.6(6) . . ?
C116 C115 H115 120.7 . . ?
C114 C115 H115 120.7 . . ?
C111 C116 C115 120.7(7) . . ?
C111 C116 H116 119.6 . . ?
C115 C116 H116 119.6 . . ?
O121 C121 C1 106.3(4) . . ?
O121 C121 C126 111.0(5) . . ?
C1 C121 C126 110.6(5) . . ?
O121 C121 C122 108.8(5) . . ?
C1 C121 C122 110.5(5) . . ?
C126 C121 C122 109.6(5) . . ?
C123 C122 C121 111.8(5) . . ?
C123 C122 H12A 109.3 . . ?
C121 C122 H12A 109.3 . . ?
C123 C122 H12B 109.3 . . ?
C121 C122 H12B 109.3 . . ?
H12A C122 H12B 107.9 . . ?
C124 C123 C122 109.9(5) . . ?
C124 C123 H12C 109.7 . . ?
C122 C123 H12C 109.7 . . ?
C124 C123 H12D 109.7 . . ?
C122 C123 H12D 109.7 . . ?
H12C C123 H12D 108.2 . . ?
C123 C124 C125 110.4(6) . . ?
C123 C124 H12E 109.6 . . ?
C125 C124 H12E 109.6 . . ?
C123 C124 H12F 109.6 . . ?
C125 C124 H12F 109.6 . . ?
H12E C124 H12F 108.1 . . ?
C124 C125 C126 109.9(6) . . ?
C124 C125 H12G 109.7 . . ?
C126 C125 H12G 109.7 . . ?
C124 C125 H12H 109.7 . . ?
C126 C125 H12H 109.7 . . ?
H12G C125 H12H 108.2 . . ?
C121 C126 C125 112.6(5) . . ?
C121 C126 H12I 109.1 . . ?
C125 C126 H12I 109.1 . . ?
C121 C126 H12J 109.1 . . ?
C125 C126 H12J 109.1 . . ?
H12I C126 H12J 107.8 . . ?
C1 N1 O1 118.5(5) . . ?
C1 N1 Co1 120.2(4) . . ?
O1 N1 Co1 120.7(3) . . ?
N1 O1 Co2 109.3(3) . . ?
C121 O121 Co1 121.2(3) . . ?
C121 O121 H121 116(3) . . ?
Co1 O121 H121 111(4) . . ?
C221 O221 Co2 114.9(3) . . ?
C221 O221 Co1 131.0(3) . . ?
Co2 O221 Co1 101.91(18) . . ?
N2 C2 C231 121.5(6) . . ?
N2 C2 C211 121.1(6) . . ?
N2 C2 C221 114.3(5) . . ?
C231 C2 C221 124.0(6) . . ?
C211 C2 C221 124.2(6) . . ?
C2 N2 O2 120.0(4) . . ?
C2 N2 Co2 117.6(4) . . ?
O2 N2 Co2 122.1(3) . . ?
N2 O2 Co1 106.6(3) . 5_666 ?
C212 C211 C216 120 . . ?
C212 C211 C2 118.6(7) . . ?
C216 C211 C2 121.2(7) . . ?
C211 C212 C213 120 . . ?
C211 C212 H212 120 . . ?
C213 C212 H212 120 . . ?
C214 C213 C212 120 . . ?
C214 C213 H213 120 . . ?
C212 C213 H213 120 . . ?
C213 C214 C215 120 . . ?
C213 C214 H214 120 . . ?
C215 C214 H214 120 . . ?
C214 C215 C216 120 . . ?
C214 C215 H215 120 . . ?
C216 C215 H215 120 . . ?
C215 C216 C211 120 . . ?
C215 C216 H216 120 . . ?
C211 C216 H216 120 . . ?
O221 C221 C2 108.9(4) . . ?
O221 C221 C226 110.2(4) . . ?
C2 C221 C226 109.2(5) . . ?
O221 C221 C222 111.1(4) . . ?
C2 C221 C222 107.7(4) . . ?
C226 C221 C222 109.7(4) . . ?
C221 C222 C223 113.4(5) . . ?
C221 C222 H22A 108.9 . . ?
C223 C222 H22A 108.9 . . ?
C221 C222 H22B 108.9 . . ?
C223 C222 H22B 108.9 . . ?
H22A C222 H22B 107.7 . . ?
C224 C223 C222 110.3(5) . . ?
C224 C223 H22C 109.6 . . ?
C222 C223 H22C 109.6 . . ?
C224 C223 H22D 109.6 . . ?
C222 C223 H22D 109.6 . . ?
H22C C223 H22D 108.1 . . ?
C223 C224 C225 112.5(5) . . ?
C223 C224 H22E 109.1 . . ?
C225 C224 H22E 109.1 . . ?
C223 C224 H22F 109.1 . . ?
C225 C224 H22F 109.1 . . ?
H22E C224 H22F 107.8 . . ?
C226 C225 C224 110.4(5) . . ?
C226 C225 H22G 109.6 . . ?
C224 C225 H22G 109.6 . . ?
C226 C225 H22H 109.6 . . ?
C224 C225 H22H 109.6 . . ?
H22G C225 H22H 108.1 . . ?
C225 C226 C221 111.2(5) . . ?
C225 C226 H22I 109.4 . . ?
C221 C226 H22I 109.4 . . ?
C225 C226 H22J 109.4 . . ?
C221 C226 H22J 109.4 . . ?
H22I C226 H22J 108 . . ?
C232 C231 C236 120 . . ?
C232 C231 C2 119.0(7) . . ?
C236 C231 C2 121.0(7) . . ?
C233 C232 C231 120 . . ?
C233 C232 H232 120 . . ?
C231 C232 H232 120 . . ?
C232 C233 C234 120 . . ?
C232 C233 H233 120 . . ?
C234 C233 H233 120 . . ?
C235 C234 C233 120 . . ?
C235 C234 H234 120 . . ?
C233 C234 H234 120 . . ?
C236 C235 C234 120 . . ?
C236 C235 H235 120 . . ?
C234 C235 H235 120 . . ?
C235 C236 C231 120 . . ?
C235 C236 H236 120 . . ?
C231 C236 H236 120 . . ?
C11 O11 Co1 126.3(4) . . ?
O12 C11 O11 126.2(7) . . ?
O12 C11 C15 107.6(9) . . ?
O11 C11 C15 126.0(10) . . ?
O12 C11 C12 126.5(8) . . ?
O11 C11 C12 107.3(8) . . ?
C13 C12 C14 114(4) . . ?
C13 C12 C11 110(4) . . ?
C14 C12 C11 105.2(12) . . ?
C13 C12 H12 109.1 . . ?
C14 C12 H12 109.1 . . ?
C11 C12 H12 109.1 . . ?
C17 C15 C16 116(3) . . ?
C17 C15 C11 109.6(14) . . ?
C16 C15 C11 108(4) . . ?
C17 C15 H15 107.7 . . ?
C16 C15 H15 107.7 . . ?
C11 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O121 H121 O12 0.813(19) 1.79(2) 2.528(7) 149(5) .

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.250 -0.020 869 158 ' '
2 0.750 0.750 -0.017 869 157 ' '
_platon_squeeze_details          
;
;
#===END
