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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_6883sadabsP4cc

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
'5,10,15,20-tetra(4-hydroxyphenyl)-21,23H-porphyrin nitrobenzene hexasolvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H30 N4 O4, 6(C6 H5 N O2)'
_chemical_formula_sum            'C80 H60 N10 O16'
_chemical_formula_weight         1417.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           103
_space_group_name_H-M_alt        'P 4 c c'
_space_group_name_Hall           'P 4 -2c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   27.4518(11)
_cell_length_b                   27.4518(11)
_cell_length_c                   18.2099(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13723.0(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9708
_cell_measurement_theta_min      3.2197
_cell_measurement_theta_max      54.4449

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             5904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    0.806

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.2450
0.00 0.00 -1.00 0.2450
1.00 -1.00 0.00 0.0400
-1.00 1.00 0.00 0.0400
1.00 1.00 0.00 0.0240
-1.00 -1.00 0.00 0.0240

_shelx_estimated_absorpt_T_min   0.693
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.79218
_exptl_absorpt_correction_T_max  0.96259
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'focusing multilayer X-ray optics'
_diffrn_source                   '0.2 x 2mm^2^ focus rotating anode'
_diffrn_measurement_device_type  'Bruker AXS X8 Proteum'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean 16.52
_diffrn_reflns_number            180455
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.609
_diffrn_reflns_theta_max         55.262
_diffrn_reflns_theta_full        55.262
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             8581
_reflns_number_gt                7944
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.970

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PROTEUM2 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3.2i (Crystal Impact GbR, 2012)'
_computing_publication_material  'enCIFer (Allen et al., 2002)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1017P)²+37.4986P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3483 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.29(11)
_chemical_absolute_configuration .
_refine_ls_number_reflns         8581
_refine_ls_number_parameters     698
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.2099
_refine_ls_wR_factor_gt          0.2015
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N21 N 0.4258(2) 0.0016(2) 0.2992(4) 0.0217(14) Uani 1 1 d . . . . .
H21 H 0.4579 0.0007 0.2991 0.026 Uiso 0.32(12) 1 calc R U P . .
N22 N 0.5021(2) 0.0754(2) 0.3012(4) 0.0236(14) Uani 1 1 d . . . . .
H22A H 0.5015 0.0433 0.3001 0.028 Uiso 0.68(12) 1 calc R U P . .
C1 C 0.3948(3) -0.0371(3) 0.3057(4) 0.0233(18) Uani 1 1 d . . . . .
C2 C 0.3446(3) -0.0203(3) 0.3045(4) 0.0260(19) Uani 1 1 d . . . . .
H2 H 0.3163 -0.0399 0.3095 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3457(3) 0.0278(3) 0.2949(4) 0.0247(18) Uani 1 1 d . . . . .
H3 H 0.3183 0.0488 0.2904 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3969(3) 0.0422(3) 0.2929(4) 0.0238(18) Uani 1 1 d . . . . .
C5 C 0.4133(3) 0.0905(3) 0.2879(5) 0.0239(17) Uani 1 1 d . . . . .
C6 C 0.4619(3) 0.1056(3) 0.2954(4) 0.0232(18) Uani 1 1 d . . . . .
C7 C 0.4786(3) 0.1539(3) 0.3017(4) 0.0270(19) Uani 1 1 d . . . . .
H7 H 0.4590 0.1824 0.3003 0.032 Uiso 1 1 calc R U . . .
C8 C 0.5276(3) 0.1523(3) 0.3101(4) 0.0247(18) Uani 1 1 d . . . . .
H8 H 0.5483 0.1798 0.3161 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5431(3) 0.1034(3) 0.3087(4) 0.0205(17) Uani 1 1 d . . . . .
C10 C 0.5912(3) 0.0862(3) 0.3116(4) 0.0229(17) Uani 1 1 d . . . . .
O51 O 0.27991(19) 0.24424(19) 0.2394(3) 0.0308(13) Uani 1 1 d . . . . .
H51 H 0.2605 0.2473 0.2747 0.037 Uiso 1 1 calc R U . . .
C51 C 0.3118(3) 0.2057(3) 0.2536(5) 0.0250(19) Uani 1 1 d . . . . .
C52 C 0.3474(3) 0.1959(3) 0.2011(5) 0.0297(19) Uani 1 1 d . . . . .
H52 H 0.3495 0.2150 0.1577 0.036 Uiso 1 1 calc R U . . .
C53 C 0.3792(3) 0.1585(3) 0.2129(4) 0.0256(18) Uani 1 1 d . . . . .
H53 H 0.4032 0.1516 0.1769 0.031 Uiso 1 1 calc R U . . .
C54 C 0.3773(3) 0.1299(3) 0.2770(5) 0.0241(18) Uani 1 1 d . . . . .
C55 C 0.3411(3) 0.1409(3) 0.3292(5) 0.0265(18) Uani 1 1 d . . . . .
H55 H 0.3391 0.1226 0.3734 0.032 Uiso 1 1 calc R U . . .
C56 C 0.3086(3) 0.1782(3) 0.3163(5) 0.0283(18) Uani 1 1 d . . . . .
H56 H 0.2837 0.1849 0.3512 0.034 Uiso 1 1 calc R U . . .
O101 O 0.74398(19) 0.22103(18) 0.3558(3) 0.0305(13) Uani 1 1 d . . . . .
H101 H 0.7422 0.2342 0.3974 0.037 Uiso 1 1 calc R U . . .
C101 C 0.7057(3) 0.1898(3) 0.3467(5) 0.0293(19) Uani 1 1 d . . . . .
C102 C 0.7039(3) 0.1630(3) 0.2812(5) 0.0289(18) Uani 1 1 d . . . . .
H102 H 0.7283 0.1673 0.2449 0.035 Uiso 1 1 calc R U . . .
C103 C 0.6665(3) 0.1305(3) 0.2697(4) 0.0234(17) Uani 1 1 d . . . . .
H103 H 0.6653 0.1126 0.2251 0.028 Uiso 1 1 calc R U . . .
C104 C 0.6306(3) 0.1235(3) 0.3223(5) 0.0270(19) Uani 1 1 d . . . . .
C105 C 0.6317(3) 0.1518(3) 0.3858(5) 0.0278(19) Uani 1 1 d . . . . .
H105 H 0.6064 0.1483 0.4210 0.033 Uiso 1 1 calc R U . . .
C106 C 0.6689(3) 0.1847(3) 0.3987(4) 0.0271(18) Uani 1 1 d . . . . .
H106 H 0.6693 0.2036 0.4424 0.033 Uiso 1 1 calc R U . . .
N31 N -0.0002(2) 0.0751(2) 0.5995(4) 0.0229(15) Uani 1 1 d . . . . .
H31 H -0.0002 0.0431 0.5994 0.028 Uiso 0.5 1 calc R U P . .
C21 C -0.0408(3) 0.1047(3) 0.5993(4) 0.0227(18) Uani 1 1 d . . . . .
C22 C -0.0245(3) 0.1546(3) 0.6006(4) 0.0271(19) Uani 1 1 d . . . . .
H22 H -0.0447 0.1826 0.6015 0.033 Uiso 1 1 calc R U . . .
C23 C 0.0246(3) 0.1544(3) 0.6005(5) 0.028(2) Uani 1 1 d . . . . .
H23 H 0.0451 0.1823 0.6008 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0402(3) 0.1046(3) 0.5998(4) 0.0232(18) Uani 1 1 d . . . . .
C25 C 0.0890(3) 0.0890(3) 0.6004(4) 0.0229(17) Uani 1 1 d . . . . .
O251 O 0.2386(2) 0.2311(2) 0.6115(3) 0.0320(13) Uani 1 1 d . . . . .
H251 H 0.2375 0.2473 0.6506 0.038 Uiso 1 1 calc R U . . .
C251 C 0.2009(3) 0.1975(3) 0.6110(5) 0.0289(19) Uani 1 1 d . . . . .
C252 C 0.1676(3) 0.1938(3) 0.6668(5) 0.0268(19) Uani 1 1 d . . . . .
H252 H 0.1694 0.2148 0.7082 0.032 Uiso 1 1 calc R U . . .
C253 C 0.1315(3) 0.1589(3) 0.6618(5) 0.0278(19) Uani 1 1 d . . . . .
H253 H 0.1085 0.1562 0.7007 0.033 Uiso 1 1 calc R U . . .
C254 C 0.1274(3) 0.1278(3) 0.6027(5) 0.0255(18) Uani 1 1 d . . . . .
C255 C 0.1610(3) 0.1327(3) 0.5458(5) 0.0300(19) Uani 1 1 d . . . . .
H255 H 0.1586 0.1122 0.5040 0.036 Uiso 1 1 calc R U . . .
C256 C 0.1979(3) 0.1672(3) 0.5494(5) 0.0295(19) Uani 1 1 d . . . . .
H256 H 0.2209 0.1702 0.5106 0.035 Uiso 1 1 calc R U . . .
N41 N 0.4246(2) 0.4997(2) 0.4856(4) 0.0207(14) Uani 1 1 d . . . . .
H41 H 0.4567 0.4999 0.4867 0.025 Uiso 0.5 1 calc R U P . .
C31 C 0.3951(3) 0.5395(3) 0.4846(4) 0.0231(18) Uani 1 1 d . . . . .
C32 C 0.3458(3) 0.5238(3) 0.4826(5) 0.0268(19) Uani 1 1 d . . . . .
H32 H 0.3178 0.5443 0.4816 0.032 Uiso 1 1 calc R U . . .
C33 C 0.3457(3) 0.4747(3) 0.4822(4) 0.0240(18) Uani 1 1 d . . . . .
H33 H 0.3180 0.4540 0.4806 0.029 Uiso 1 1 calc R U . . .
C34 C 0.3958(3) 0.4596(3) 0.4847(4) 0.0196(17) Uani 1 1 d . . . . .
C35 C 0.4111(3) 0.4103(3) 0.4847(4) 0.0224(17) Uani 1 1 d . . . . .
O351 O 0.27350(18) 0.25770(19) 0.4797(3) 0.0288(13) Uani 1 1 d . . . . .
H351 H 0.2595 0.2548 0.5204 0.035 Uiso 1 1 calc R U . . .
C351 C 0.3055(3) 0.2962(3) 0.4825(4) 0.0234(17) Uani 1 1 d . . . . .
C352 C 0.3330(3) 0.3058(3) 0.4207(4) 0.0257(18) Uani 1 1 d . . . . .
H352 H 0.3286 0.2865 0.3779 0.031 Uiso 1 1 calc R U . . .
C353 C 0.3671(3) 0.3434(3) 0.4202(4) 0.0263(18) Uani 1 1 d . . . . .
H353 H 0.3858 0.3496 0.3774 0.032 Uiso 1 1 calc R U . . .
C354 C 0.3735(3) 0.3717(3) 0.4825(5) 0.0224(17) Uani 1 1 d . . . . .
C355 C 0.3440(3) 0.3629(3) 0.5441(4) 0.0257(18) Uani 1 1 d . . . . .
H355 H 0.3470 0.3830 0.5863 0.031 Uiso 1 1 calc R U . . .
C356 C 0.3106(3) 0.3254(3) 0.5439(5) 0.0274(19) Uani 1 1 d . . . . .
H356 H 0.2910 0.3196 0.5860 0.033 Uiso 1 1 calc R U . . .
O61 O 0.3006(3) 0.5853(3) 0.2032(5) 0.074(2) Uiso 1 1 d . . . . .
O62 O 0.2705(2) 0.5737(2) 0.3106(4) 0.0483(16) Uiso 1 1 d . . . . .
N61 N 0.2884(3) 0.5579(3) 0.2533(4) 0.0407(19) Uiso 1 1 d . . . . .
C61 C 0.2943(3) 0.5052(4) 0.2443(6) 0.044(2) Uiso 1 1 d . . . . .
C62 C 0.3096(4) 0.4874(4) 0.1776(6) 0.051(3) Uiso 1 1 d . . . . .
H62 H 0.3163 0.5089 0.1379 0.061 Uiso 1 1 calc R U . . .
C63 C 0.3148(4) 0.4381(4) 0.1696(7) 0.065(3) Uiso 1 1 d . . . . .
H63 H 0.3256 0.4253 0.1239 0.078 Uiso 1 1 calc R U . . .
C64 C 0.3048(4) 0.4067(4) 0.2262(7) 0.066(3) Uiso 1 1 d . . . . .
H64 H 0.3082 0.3726 0.2196 0.079 Uiso 1 1 calc R U . . .
C65 C 0.2891(4) 0.4260(4) 0.2955(7) 0.059(3) Uiso 1 1 d . . . . .
H65 H 0.2824 0.4048 0.3355 0.071 Uiso 1 1 calc R U . . .
C66 C 0.2840(3) 0.4758(3) 0.3032(5) 0.042(2) Uiso 1 1 d . . . . .
H66 H 0.2736 0.4895 0.3485 0.051 Uiso 1 1 calc R U . . .
O71 O -0.0743(3) 0.2215(3) 0.2923(5) 0.066(2) Uiso 1 1 d . . . . .
O72 O -0.0733(4) 0.2175(4) 0.4122(6) 0.095(3) Uiso 1 1 d . . . . .
N71 N -0.0532(3) 0.2143(3) 0.3501(6) 0.064(2) Uiso 1 1 d . . . . .
C71 C -0.0007(4) 0.2056(4) 0.3489(6) 0.048(2) Uiso 1 1 d . . . . .
C72 C 0.0250(5) 0.2035(5) 0.4180(8) 0.073(3) Uiso 1 1 d . . . . .
H72 H 0.0083 0.2067 0.4634 0.088 Uiso 1 1 calc R U . . .
C73 C 0.0754(6) 0.1966(5) 0.4157(9) 0.090(4) Uiso 1 1 d . . . . .
H73 H 0.0941 0.1954 0.4596 0.108 Uiso 1 1 calc R U . . .
C74 C 0.0981(5) 0.1915(4) 0.3462(7) 0.072(3) Uiso 1 1 d . . . . .
H74 H 0.1318 0.1839 0.3436 0.087 Uiso 1 1 calc R U . . .
C75 C 0.0721(4) 0.1974(4) 0.2831(7) 0.057(3) Uiso 1 1 d . . . . .
H75 H 0.0888 0.1970 0.2374 0.068 Uiso 1 1 calc R U . . .
C76 C 0.0236(4) 0.2036(4) 0.2836(6) 0.049(2) Uiso 1 1 d . . . . .
H76 H 0.0063 0.2066 0.2387 0.058 Uiso 1 1 calc R U . . .
O81 O -0.0878(3) 0.2803(3) 0.6186(5) 0.070(2) Uiso 1 1 d . . . . .
O82 O -0.0933(3) 0.3078(3) 0.5103(5) 0.084(3) Uiso 1 1 d . . . . .
N81 N -0.0685(3) 0.2956(3) 0.5632(5) 0.054(2) Uiso 1 1 d . . . . .
C81 C -0.0158(3) 0.2993(3) 0.5599(6) 0.044(2) Uiso 1 1 d . . . . .
C82 C 0.0039(5) 0.3151(5) 0.4967(8) 0.077(4) Uiso 1 1 d . . . . .
H82 H -0.0159 0.3228 0.4556 0.093 Uiso 1 1 calc R U . . .
C83 C 0.0548(5) 0.3196(5) 0.4935(9) 0.085(4) Uiso 1 1 d . . . . .
H83 H 0.0695 0.3315 0.4498 0.103 Uiso 1 1 calc R U . . .
C84 C 0.0838(5) 0.3074(4) 0.5521(7) 0.069(3) Uiso 1 1 d . . . . .
H84 H 0.1183 0.3082 0.5479 0.083 Uiso 1 1 calc R U . . .
C85 C 0.0618(4) 0.2939(4) 0.6173(7) 0.059(3) Uiso 1 1 d . . . . .
H85 H 0.0811 0.2870 0.6594 0.071 Uiso 1 1 calc R U . . .
C86 C 0.0113(4) 0.2905(4) 0.6213(6) 0.053(3) Uiso 1 1 d . . . . .
H86 H -0.0042 0.2822 0.6662 0.064 Uiso 1 1 calc R U . . .
O91 O 0.4620(2) -0.0996(2) 0.6171(4) 0.0477(16) Uiso 1 1 d . . . . .
O92 O 0.4560(3) -0.1062(3) 0.4997(4) 0.0568(19) Uiso 1 1 d . . . . .
N91 N 0.4541(2) -0.0813(3) 0.5552(4) 0.0369(17) Uiso 1 1 d . . . . .
C91 C 0.4441(3) -0.0301(3) 0.5502(5) 0.036(2) Uiso 1 1 d . . . . .
C92 C 0.4377(3) -0.0042(3) 0.6147(5) 0.039(2) Uiso 1 1 d . . . . .
H92 H 0.4395 -0.0199 0.6611 0.047 Uiso 1 1 calc R U . . .
C93 C 0.4286(3) 0.0456(3) 0.6093(6) 0.044(2) Uiso 1 1 d . . . . .
H93 H 0.4238 0.0642 0.6527 0.052 Uiso 1 1 calc R U . . .
C94 C 0.4265(3) 0.0682(4) 0.5418(6) 0.045(2) Uiso 1 1 d . . . . .
H94 H 0.4202 0.1022 0.5388 0.054 Uiso 1 1 calc R U . . .
C95 C 0.4337(4) 0.0414(4) 0.4784(7) 0.060(3) Uiso 1 1 d . . . . .
H95 H 0.4332 0.0571 0.4319 0.071 Uiso 1 1 calc R U . . .
C96 C 0.4416(4) -0.0086(4) 0.4827(7) 0.058(3) Uiso 1 1 d . . . . .
H96 H 0.4452 -0.0275 0.4393 0.070 Uiso 1 1 calc R U . . .
O111 O 0.5374(2) 0.2227(2) 0.4619(4) 0.0485(16) Uiso 1 1 d . . . . .
O112 O 0.5565(3) 0.2149(3) 0.5768(4) 0.0557(18) Uiso 1 1 d . . . . .
N111 N 0.5266(3) 0.2148(3) 0.5274(4) 0.044(2) Uiso 1 1 d . . . . .
C111 C 0.4747(3) 0.2056(3) 0.5453(5) 0.034(2) Uiso 1 1 d . . . . .
C112 C 0.4405(3) 0.2096(3) 0.4898(5) 0.041(2) Uiso 1 1 d . . . . .
H112 H 0.4499 0.2166 0.4407 0.049 Uiso 1 1 calc R U . . .
C113 C 0.3929(4) 0.2030(4) 0.5083(6) 0.047(2) Uiso 1 1 d . . . . .
H113 H 0.3686 0.2061 0.4714 0.056 Uiso 1 1 calc R U . . .
C114 C 0.3791(4) 0.1918(4) 0.5792(6) 0.050(3) Uiso 1 1 d . . . . .
H114 H 0.3457 0.1872 0.5909 0.060 Uiso 1 1 calc R U . . .
C115 C 0.4141(4) 0.1875(4) 0.6326(6) 0.050(2) Uiso 1 1 d . . . . .
H115 H 0.4048 0.1798 0.6815 0.060 Uiso 1 1 calc R U . . .
C116 C 0.4632(3) 0.1941(3) 0.6159(6) 0.044(2) Uiso 1 1 d . . . . .
H116 H 0.4877 0.1907 0.6523 0.053 Uiso 1 1 calc R U . . .
O121 O 0.5980(5) 0.4448(5) 0.1612(7) 0.046(3) Uiso 0.5 1 d D . P A -1
O122 O 0.6059(4) 0.4422(4) 0.2806(7) 0.043(3) Uiso 0.5 1 d D . P A -1
N121 N 0.5808(5) 0.4420(5) 0.2238(7) 0.030(3) Uiso 0.5 1 d D . P A -1
C121 C 0.5292(3) 0.4398(4) 0.2321(6) 0.028(4) Uiso 0.5 1 d DG . P A -1
C122 C 0.5079(3) 0.4383(4) 0.3013(5) 0.044(5) Uiso 0.5 1 d G . P A -1
H122 H 0.5278 0.4384 0.3440 0.053 Uiso 0.5 1 calc R U P A -1
C123 C 0.4575(4) 0.4366(5) 0.3081(5) 0.046(5) Uiso 0.5 1 d G . P A -1
H123 H 0.4430 0.4356 0.3554 0.055 Uiso 0.5 1 calc R U P A -1
C124 C 0.4284(3) 0.4365(5) 0.2457(6) 0.042(5) Uiso 0.5 1 d G . P A -1
H124 H 0.3939 0.4354 0.2503 0.050 Uiso 0.5 1 calc R U P A -1
C125 C 0.4496(3) 0.4380(5) 0.1764(5) 0.037(4) Uiso 0.5 1 d G . P A -1
H125 H 0.4297 0.4379 0.1338 0.044 Uiso 0.5 1 calc R U P A -1
C126 C 0.5001(3) 0.4397(4) 0.1696(5) 0.038(4) Uiso 0.5 1 d G . P A -1
H126 H 0.5146 0.4407 0.1223 0.045 Uiso 0.5 1 calc R U P A -1
O131 O 0.1072(5) 0.0530(5) 0.2924(8) 0.062(4) Uiso 0.5 1 d D . P B -1
O132 O 0.1056(6) 0.0546(6) 0.4119(9) 0.071(4) Uiso 0.5 1 d D . P B -1
N131 N 0.0857(6) 0.0560(6) 0.3508(8) 0.041(4) Uiso 0.5 1 d D . P B -1
C131 C 0.0336(3) 0.0599(4) 0.3502(7) 0.030(4) Uiso 0.5 1 d DG . P B -1
C132 C 0.0088(4) 0.0632(5) 0.2838(5) 0.044(5) Uiso 0.5 1 d G . P B -1
H132 H 0.0264 0.0629 0.2389 0.053 Uiso 0.5 1 calc R U P B -1
C133 C -0.0417(4) 0.0669(5) 0.2831(6) 0.056(5) Uiso 0.5 1 d G . P B -1
H133 H -0.0586 0.0691 0.2377 0.067 Uiso 0.5 1 calc R U P B -1
C134 C -0.0674(3) 0.0673(6) 0.3488(8) 0.052(6) Uiso 0.5 1 d G . P B -1
H134 H -0.1020 0.0698 0.3484 0.063 Uiso 0.5 1 calc R U P B -1
C135 C -0.0427(5) 0.0640(6) 0.4152(6) 0.073(7) Uiso 0.5 1 d G . P B -1
H135 H -0.0603 0.0643 0.4602 0.088 Uiso 0.5 1 calc R U P B -1
C136 C 0.0078(5) 0.0603(6) 0.4159(5) 0.079(7) Uiso 0.5 1 d G . P B -1
H136 H 0.0247 0.0581 0.4613 0.095 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N21 C1 1.367(10) . ?
N21 C4 1.372(10) . ?
N21 H21 0.8800 . ?
N22 C9 1.370(10) . ?
N22 C6 1.384(10) . ?
N22 H22A 0.8800 . ?
C1 C10 1.405(11) 2_655 ?
C1 C2 1.453(11) . ?
C2 C3 1.331(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.462(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(11) . ?
C5 C6 1.405(11) . ?
C5 C54 1.479(11) . ?
C6 C7 1.407(11) . ?
C7 C8 1.356(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(11) . ?
C10 C1 1.405(11) 2_655 ?
C10 C104 1.505(11) . ?
O51 C51 1.396(9) . ?
O51 H51 0.8400 . ?
C51 C56 1.372(12) . ?
C51 C52 1.394(12) . ?
C52 C53 1.364(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.408(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.408(11) . ?
C55 C56 1.380(11) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O101 C101 1.367(9) . ?
O101 H101 0.8400 . ?
C101 C106 1.392(12) . ?
C101 C102 1.402(12) . ?
C102 C103 1.375(11) . ?
C102 H102 0.9500 . ?
C103 C104 1.387(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.392(12) . ?
C105 C106 1.383(11) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
N31 C24 1.373(10) . ?
N31 C21 1.379(10) . ?
N31 H31 0.8800 . ?
C21 C25 1.393(11) 3 ?
C21 C22 1.440(11) . ?
C22 C23 1.346(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.434(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.405(11) . ?
C25 C21 1.393(11) 4 ?
C25 C254 1.500(11) . ?
O251 C251 1.386(9) . ?
O251 H251 0.8400 . ?
C251 C252 1.370(12) . ?
C251 C256 1.399(12) . ?
C252 C253 1.382(11) . ?
C252 H252 0.9500 . ?
C253 C254 1.378(12) . ?
C253 H253 0.9500 . ?
C254 C255 1.392(12) . ?
C255 C256 1.390(11) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
N41 C34 1.357(10) . ?
N41 C31 1.360(10) . ?
N41 H41 0.8800 . ?
C31 C35 1.420(11) 4_565 ?
C31 C32 1.422(11) . ?
C32 C33 1.349(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.435(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.417(11) . ?
C35 C31 1.420(11) 3_655 ?
C35 C354 1.478(10) . ?
O351 C351 1.376(9) . ?
O351 H351 0.8400 . ?
C351 C352 1.379(11) . ?
C351 C356 1.383(12) . ?
C352 C353 1.393(11) . ?
C352 H352 0.9500 . ?
C353 C354 1.385(12) . ?
C353 H353 0.9500 . ?
C354 C355 1.406(12) . ?
C355 C356 1.378(11) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
O61 N61 1.229(11) . ?
O62 N61 1.233(10) . ?
N61 C61 1.464(12) . ?
C61 C66 1.371(14) . ?
C61 C62 1.375(14) . ?
C62 C63 1.371(15) . ?
C62 H62 0.9500 . ?
C63 C64 1.369(17) . ?
C63 H63 0.9500 . ?
C64 C65 1.435(17) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(15) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
O71 N71 1.219(12) . ?
O72 N71 1.261(14) . ?
N71 C71 1.463(13) . ?
C71 C76 1.363(15) . ?
C71 C72 1.444(17) . ?
C72 C73 1.398(19) . ?
C72 H72 0.9500 . ?
C73 C74 1.42(2) . ?
C73 H73 0.9500 . ?
C74 C75 1.362(17) . ?
C74 H74 0.9500 . ?
C75 C76 1.342(14) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
O81 N81 1.214(11) . ?
O82 N81 1.225(12) . ?
N81 C81 1.453(13) . ?
C81 C82 1.343(17) . ?
C81 C86 1.364(15) . ?
C82 C83 1.402(19) . ?
C82 H82 0.9500 . ?
C83 C84 1.374(19) . ?
C83 H83 0.9500 . ?
C84 C85 1.383(17) . ?
C84 H84 0.9500 . ?
C85 C86 1.391(15) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
O91 N91 1.253(10) . ?
O92 N91 1.221(10) . ?
N91 C91 1.435(11) . ?
C91 C96 1.365(15) . ?
C91 C92 1.384(13) . ?
C92 C93 1.395(13) . ?
C92 H92 0.9500 . ?
C93 C94 1.378(14) . ?
C93 H93 0.9500 . ?
C94 C95 1.385(15) . ?
C94 H94 0.9500 . ?
C95 C96 1.391(16) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
O111 N111 1.248(10) . ?
O112 N111 1.218(10) . ?
N111 C111 1.482(11) . ?
C111 C116 1.360(13) . ?
C111 C112 1.384(13) . ?
C112 C113 1.361(13) . ?
C112 H112 0.9500 . ?
C113 C114 1.380(15) . ?
C113 H113 0.9500 . ?
C114 C115 1.373(15) . ?
C114 H114 0.9500 . ?
C115 C116 1.394(14) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
O121 N121 1.237(15) . ?
O122 N121 1.244(14) . ?
N121 C121 1.425(13) . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C122 H122 0.9500 . ?
C123 C124 1.3900 . ?
C123 H123 0.9500 . ?
C124 C125 1.3900 . ?
C124 H124 0.9500 . ?
C125 C126 1.3900 . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
O131 N131 1.220(16) . ?
O132 N131 1.240(16) . ?
N131 C131 1.435(16) . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C132 C133 1.3900 . ?
C132 H132 0.9500 . ?
C133 C134 1.3900 . ?
C133 H133 0.9500 . ?
C134 C135 1.3900 . ?
C134 H134 0.9500 . ?
C135 C136 1.3900 . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N21 C4 106.2(6) . . ?
C1 N21 H21 126.9 . . ?
C4 N21 H21 126.9 . . ?
C9 N22 C6 109.0(6) . . ?
C9 N22 H22A 125.5 . . ?
C6 N22 H22A 125.5 . . ?
N21 C1 C10 125.6(7) . 2_655 ?
N21 C1 C2 110.0(6) . . ?
C10 C1 C2 124.4(7) 2_655 . ?
C3 C2 C1 107.3(7) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.0(7) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N21 C4 C5 126.0(7) . . ?
N21 C4 C3 109.5(6) . . ?
C5 C4 C3 124.5(7) . . ?
C4 C5 C6 125.2(7) . . ?
C4 C5 C54 119.1(7) . . ?
C6 C5 C54 115.6(7) . . ?
N22 C6 C5 126.0(7) . . ?
N22 C6 C7 107.4(6) . . ?
C5 C6 C7 126.5(7) . . ?
C8 C7 C6 107.6(7) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
C7 C8 C9 109.0(7) . . ?
C7 C8 H8 125.5 . . ?
C9 C8 H8 125.5 . . ?
N22 C9 C10 125.9(7) . . ?
N22 C9 C8 106.9(6) . . ?
C10 C9 C8 127.1(7) . . ?
C9 C10 C1 125.3(7) . 2_655 ?
C9 C10 C104 116.9(6) . . ?
C1 C10 C104 117.8(6) 2_655 . ?
C51 O51 H51 109.5 . . ?
C56 C51 C52 120.6(7) . . ?
C56 C51 O51 122.0(7) . . ?
C52 C51 O51 117.4(7) . . ?
C53 C52 C51 119.1(8) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C54 121.8(7) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 H53 119.1 . . ?
C55 C54 C53 117.8(7) . . ?
C55 C54 C5 122.5(7) . . ?
C53 C54 C5 119.6(7) . . ?
C56 C55 C54 120.1(8) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C51 C56 C55 120.6(7) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C101 O101 H101 109.5 . . ?
O101 C101 C106 122.6(7) . . ?
O101 C101 C102 117.4(7) . . ?
C106 C101 C102 120.0(7) . . ?
C103 C102 C101 119.7(7) . . ?
C103 C102 H102 120.1 . . ?
C101 C102 H102 120.1 . . ?
C102 C103 C104 120.9(7) . . ?
C102 C103 H103 119.5 . . ?
C104 C103 H103 119.5 . . ?
C103 C104 C105 118.8(7) . . ?
C103 C104 C10 121.0(7) . . ?
C105 C104 C10 120.1(7) . . ?
C106 C105 C104 121.4(7) . . ?
C106 C105 H105 119.3 . . ?
C104 C105 H105 119.3 . . ?
C105 C106 C101 119.1(7) . . ?
C105 C106 H106 120.5 . . ?
C101 C106 H106 120.5 . . ?
C24 N31 C21 107.8(6) . . ?
C24 N31 H31 126.1 . . ?
C21 N31 H31 126.1 . . ?
N31 C21 C25 125.8(7) . 3 ?
N31 C21 C22 107.9(6) . . ?
C25 C21 C22 126.2(7) 3 . ?
C23 C22 C21 108.0(7) . . ?
C23 C22 H22 126.0 . . ?
C21 C22 H22 126.0 . . ?
C22 C23 C24 107.5(7) . . ?
C22 C23 H23 126.2 . . ?
C24 C23 H23 126.2 . . ?
N31 C24 C25 126.2(7) . . ?
N31 C24 C23 108.7(6) . . ?
C25 C24 C23 125.1(7) . . ?
C21 C25 C24 125.8(7) 4 . ?
C21 C25 C254 117.1(7) 4 . ?
C24 C25 C254 117.1(7) . . ?
C251 O251 H251 109.5 . . ?
C252 C251 O251 122.9(7) . . ?
C252 C251 C256 120.7(7) . . ?
O251 C251 C256 116.4(7) . . ?
C251 C252 C253 118.9(8) . . ?
C251 C252 H252 120.6 . . ?
C253 C252 H252 120.6 . . ?
C254 C253 C252 122.5(8) . . ?
C254 C253 H253 118.8 . . ?
C252 C253 H253 118.8 . . ?
C253 C254 C255 118.0(7) . . ?
C253 C254 C25 121.1(7) . . ?
C255 C254 C25 120.9(7) . . ?
C256 C255 C254 120.9(8) . . ?
C256 C255 H255 119.6 . . ?
C254 C255 H255 119.6 . . ?
C255 C256 C251 119.0(7) . . ?
C255 C256 H256 120.5 . . ?
C251 C256 H256 120.5 . . ?
C34 N41 C31 107.6(6) . . ?
C34 N41 H41 126.2 . . ?
C31 N41 H41 126.2 . . ?
N41 C31 C35 126.3(7) . 4_565 ?
N41 C31 C32 109.0(6) . . ?
C35 C31 C32 124.7(7) 4_565 . ?
C33 C32 C31 107.7(7) . . ?
C33 C32 H32 126.2 . . ?
C31 C32 H32 126.2 . . ?
C32 C33 C34 106.7(7) . . ?
C32 C33 H33 126.7 . . ?
C34 C33 H33 126.7 . . ?
N41 C34 C35 127.0(6) . . ?
N41 C34 C33 109.0(6) . . ?
C35 C34 C33 124.0(7) . . ?
C34 C35 C31 124.3(7) . 3_655 ?
C34 C35 C354 118.6(7) . . ?
C31 C35 C354 117.1(6) 3_655 . ?
C351 O351 H351 109.5 . . ?
O351 C351 C352 117.7(7) . . ?
O351 C351 C356 122.6(7) . . ?
C352 C351 C356 119.7(7) . . ?
C351 C352 C353 120.8(7) . . ?
C351 C352 H352 119.6 . . ?
C353 C352 H352 119.6 . . ?
C354 C353 C352 119.8(7) . . ?
C354 C353 H353 120.1 . . ?
C352 C353 H353 120.1 . . ?
C353 C354 C355 118.8(6) . . ?
C353 C354 C35 120.9(7) . . ?
C355 C354 C35 120.3(7) . . ?
C356 C355 C354 120.7(7) . . ?
C356 C355 H355 119.6 . . ?
C354 C355 H355 119.6 . . ?
C355 C356 C351 120.1(7) . . ?
C355 C356 H356 120.0 . . ?
C351 C356 H356 120.0 . . ?
O61 N61 O62 121.4(8) . . ?
O61 N61 C61 119.5(8) . . ?
O62 N61 C61 119.1(8) . . ?
C66 C61 C62 123.0(9) . . ?
C66 C61 N61 118.1(9) . . ?
C62 C61 N61 118.9(9) . . ?
C63 C62 C61 118.5(10) . . ?
C63 C62 H62 120.7 . . ?
C61 C62 H62 120.7 . . ?
C64 C63 C62 121.3(12) . . ?
C64 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C63 C64 C65 119.4(11) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C66 C65 C64 119.0(11) . . ?
C66 C65 H65 120.5 . . ?
C64 C65 H65 120.5 . . ?
C61 C66 C65 118.9(10) . . ?
C61 C66 H66 120.6 . . ?
C65 C66 H66 120.6 . . ?
O71 N71 O72 123.8(10) . . ?
O71 N71 C71 118.9(10) . . ?
O72 N71 C71 117.2(10) . . ?
C76 C71 C72 121.3(10) . . ?
C76 C71 N71 120.1(10) . . ?
C72 C71 N71 118.3(10) . . ?
C73 C72 C71 117.5(13) . . ?
C73 C72 H72 121.2 . . ?
C71 C72 H72 121.2 . . ?
C72 C73 C74 118.3(14) . . ?
C72 C73 H73 120.8 . . ?
C74 C73 H73 120.8 . . ?
C75 C74 C73 120.8(12) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C76 C75 C74 121.9(11) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C75 C76 C71 119.7(11) . . ?
C75 C76 H76 120.1 . . ?
C71 C76 H76 120.1 . . ?
O81 N81 O82 120.4(10) . . ?
O81 N81 C81 119.5(9) . . ?
O82 N81 C81 120.1(9) . . ?
C82 C81 C86 122.7(10) . . ?
C82 C81 N81 117.4(10) . . ?
C86 C81 N81 119.7(9) . . ?
C81 C82 C83 117.7(13) . . ?
C81 C82 H82 121.1 . . ?
C83 C82 H82 121.1 . . ?
C84 C83 C82 121.5(14) . . ?
C84 C83 H83 119.2 . . ?
C82 C83 H83 119.2 . . ?
C83 C84 C85 118.6(12) . . ?
C83 C84 H84 120.7 . . ?
C85 C84 H84 120.7 . . ?
C84 C85 C86 119.9(11) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
C81 C86 C85 119.2(10) . . ?
C81 C86 H86 120.4 . . ?
C85 C86 H86 120.4 . . ?
O92 N91 O91 120.9(7) . . ?
O92 N91 C91 120.2(8) . . ?
O91 N91 C91 118.9(7) . . ?
C96 C91 C92 122.5(9) . . ?
C96 C91 N91 119.3(9) . . ?
C92 C91 N91 118.2(8) . . ?
C91 C92 C93 117.8(9) . . ?
C91 C92 H92 121.1 . . ?
C93 C92 H92 121.1 . . ?
C94 C93 C92 120.8(9) . . ?
C94 C93 H93 119.6 . . ?
C92 C93 H93 119.6 . . ?
C93 C94 C95 119.9(9) . . ?
C93 C94 H94 120.1 . . ?
C95 C94 H94 120.1 . . ?
C94 C95 C96 120.1(11) . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C91 C96 C95 119.0(11) . . ?
C91 C96 H96 120.5 . . ?
C95 C96 H96 120.5 . . ?
O112 N111 O111 123.0(8) . . ?
O112 N111 C111 119.0(8) . . ?
O111 N111 C111 118.0(7) . . ?
C116 C111 C112 123.4(8) . . ?
C116 C111 N111 118.1(8) . . ?
C112 C111 N111 118.5(8) . . ?
C113 C112 C111 117.4(9) . . ?
C113 C112 H112 121.3 . . ?
C111 C112 H112 121.3 . . ?
C112 C113 C114 121.7(10) . . ?
C112 C113 H113 119.1 . . ?
C114 C113 H113 119.1 . . ?
C115 C114 C113 119.2(10) . . ?
C115 C114 H114 120.4 . . ?
C113 C114 H114 120.4 . . ?
C114 C115 C116 120.8(10) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
C111 C116 C115 117.5(9) . . ?
C111 C116 H116 121.3 . . ?
C115 C116 H116 121.3 . . ?
O121 N121 O122 123.7(13) . . ?
O121 N121 C121 118.8(11) . . ?
O122 N121 C121 117.6(12) . . ?
C122 C121 C126 120.0 . . ?
C122 C121 N121 121.0(8) . . ?
C126 C121 N121 119.0(8) . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 H125 120.0 . . ?
C124 C125 H125 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H126 120.0 . . ?
C121 C126 H126 120.0 . . ?
O131 N131 O132 124.4(16) . . ?
O131 N131 C131 118.8(14) . . ?
O132 N131 C131 116.7(14) . . ?
C132 C131 C136 120.0 . . ?
C132 C131 N131 119.9(9) . . ?
C136 C131 N131 120.1(9) . . ?
C133 C132 C131 120.0 . . ?
C133 C132 H132 120.0 . . ?
C131 C132 H132 120.0 . . ?
C132 C133 C134 120.0 . . ?
C132 C133 H133 120.0 . . ?
C134 C133 H133 120.0 . . ?
C133 C134 C135 120.0 . . ?
C133 C134 H134 120.0 . . ?
C135 C134 H134 120.0 . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H135 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H136 120.0 . . ?
C131 C136 H136 120.0 . . ?

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
O51 H51 O101 0.84 1.85 2.685(7) 176 4_565
O101 H101 O351 0.84 1.85 2.676(8) 169 3_655
O251 H251 O51 0.84 1.86 2.691(8) 172 8
O351 H351 O251 0.84 1.87 2.687(7) 163 .

_refine_diff_density_max         0.754
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.069

_shelxl_version_number           2014/6

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/nitrobenzene'
_database_code_depnum_ccdc_archive 'CCDC 1024148'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rs726

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
'5,10,15,20-tetra(4-hydroxyphenyl)porphyrinatonickel(II) nitrobenzene hexasolvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 N4 Ni O4, 6(C6 H5 N O2)'
_chemical_formula_sum            'C80 H58 N10 Ni O16'
_chemical_formula_weight         1474.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           103
_space_group_name_H-M_alt        'P 4 c c'
_space_group_name_Hall           'P 4 -2c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   27.3385(7)
_cell_length_b                   27.3385(7)
_cell_length_c                   18.3255(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13696.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    108(2)
_cell_measurement_reflns_used    4795
_cell_measurement_theta_min      3.5270
_cell_measurement_theta_max      30.9320

_exptl_crystal_description       block
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             6112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.365
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      108(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur2, Oxford Diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.4171
_diffrn_reflns_number            80726
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_av_R_equivalents  0.1661
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.513
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13993
_reflns_number_gt                7301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3.2i (Crystal Impact GbR, 2012)'
_computing_publication_material  'enCIFer (Allen et al., 2002)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0828P)²+19.4834P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(4)
_chemical_absolute_configuration .
_refine_ls_number_reflns         13993
_refine_ls_number_parameters     709
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2180
_refine_ls_wR_factor_gt          0.1737
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.0000 0.29836(12) 0.0180(3) Uani 1 2 d S T P . .
N21 N 0.4285(3) 0.0015(3) 0.2989(5) 0.0180(18) Uani 1 1 d . . . . .
N22 N 0.5016(3) 0.0711(3) 0.3002(5) 0.0170(18) Uani 1 1 d . . . . .
C1 C 0.3962(4) -0.0376(4) 0.3065(5) 0.022(2) Uani 1 1 d . . . . .
C2 C 0.3469(4) -0.0208(4) 0.3038(6) 0.027(3) Uani 1 1 d . . . . .
H2 H 0.3182 -0.0401 0.3092 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3489(4) 0.0277(4) 0.2921(5) 0.022(2) Uani 1 1 d . . . . .
H3 H 0.3215 0.0487 0.2861 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3985(4) 0.0422(4) 0.2903(5) 0.019(2) Uani 1 1 d . . . . .
C5 C 0.4145(4) 0.0905(4) 0.2839(5) 0.019(2) Uani 1 1 d . . . . .
C6 C 0.4629(4) 0.1022(4) 0.2931(5) 0.020(2) Uani 1 1 d . . . . .
C7 C 0.4789(4) 0.1534(4) 0.2989(6) 0.026(3) Uani 1 1 d . . . . .
H7 H 0.4591 0.1819 0.2955 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5278(4) 0.1517(4) 0.3099(5) 0.025(2) Uani 1 1 d . . . . .
H8 H 0.5492 0.1788 0.3160 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5412(4) 0.1008(3) 0.3105(5) 0.020(2) Uani 1 1 d . . . . .
C10 C 0.5904(4) 0.0861(4) 0.3128(5) 0.019(2) Uani 1 1 d . . . . .
O51 O 0.2797(2) 0.2450(2) 0.2383(4) 0.0287(17) Uani 1 1 d . . . . .
H51 H 0.2604 0.2479 0.2737 0.034 Uiso 1 1 calc R U . . .
C51 C 0.3116(4) 0.2060(4) 0.2513(6) 0.025(2) Uani 1 1 d . . . . .
C52 C 0.3460(4) 0.1959(4) 0.1993(5) 0.028(2) Uani 1 1 d . . . . .
H52 H 0.3475 0.2149 0.1559 0.033 Uiso 1 1 calc R U . . .
C53 C 0.3788(4) 0.1576(4) 0.2103(5) 0.027(2) Uani 1 1 d . . . . .
H53 H 0.4024 0.1502 0.1738 0.032 Uiso 1 1 calc R U . . .
C54 C 0.3777(4) 0.1301(4) 0.2733(5) 0.025(3) Uani 1 1 d . . . . .
C55 C 0.3425(4) 0.1411(4) 0.3257(5) 0.028(2) Uani 1 1 d . . . . .
H55 H 0.3413 0.1225 0.3694 0.034 Uiso 1 1 calc R U . . .
C56 C 0.3092(4) 0.1790(3) 0.3151(6) 0.027(2) Uani 1 1 d . . . . .
H56 H 0.2852 0.1861 0.3510 0.032 Uiso 1 1 calc R U . . .
O101 O 0.7436(3) 0.2214(3) 0.3553(4) 0.0331(18) Uani 1 1 d . . . . .
H101 H 0.7419 0.2345 0.3967 0.040 Uiso 1 1 calc R U . . .
C101 C 0.7048(4) 0.1896(4) 0.3464(6) 0.029(3) Uani 1 1 d . . . . .
C102 C 0.7019(4) 0.1643(4) 0.2807(6) 0.029(2) Uani 1 1 d . . . . .
H102 H 0.7253 0.1698 0.2432 0.035 Uiso 1 1 calc R U . . .
C103 C 0.6648(4) 0.1315(4) 0.2711(5) 0.024(2) Uani 1 1 d . . . . .
H103 H 0.6632 0.1136 0.2268 0.029 Uiso 1 1 calc R U . . .
C104 C 0.6293(4) 0.1235(4) 0.3242(5) 0.023(2) Uani 1 1 d . . . . .
C105 C 0.6317(4) 0.1514(4) 0.3868(5) 0.029(2) Uani 1 1 d . . . . .
H105 H 0.6068 0.1478 0.4226 0.035 Uiso 1 1 calc R U . . .
C106 C 0.6689(4) 0.1843(4) 0.3992(5) 0.028(2) Uani 1 1 d . . . . .
H106 H 0.6699 0.2029 0.4430 0.034 Uiso 1 1 calc R U . . .
Ni2 Ni 0.0000 0.0000 0.60199(12) 0.0174(6) Uani 1 4 d S T P . .
N31 N -0.0001(3) 0.0716(3) 0.6022(5) 0.020(2) Uani 1 1 d . . . . .
C21 C -0.0393(4) 0.1028(4) 0.6019(5) 0.019(2) Uani 1 1 d . . . . .
C22 C -0.0243(4) 0.1530(4) 0.6032(6) 0.027(3) Uani 1 1 d . . . . .
H22 H -0.0451 0.1809 0.6043 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0242(4) 0.1529(4) 0.6027(5) 0.024(2) Uani 1 1 d . . . . .
H23 H 0.0449 0.1808 0.6026 0.028 Uiso 1 1 calc R U . . .
C24 C 0.0395(4) 0.1026(4) 0.6025(6) 0.021(2) Uani 1 1 d . . . . .
C25 C 0.0891(4) 0.0884(4) 0.6021(6) 0.021(2) Uani 1 1 d . . . . .
O251 O 0.2386(3) 0.2310(3) 0.6113(4) 0.035(2) Uani 1 1 d . . . . .
H251 H 0.2377 0.2472 0.6502 0.042 Uiso 1 1 calc R U . . .
C251 C 0.2014(4) 0.1972(4) 0.6112(6) 0.025(2) Uani 1 1 d . . . . .
C252 C 0.1686(4) 0.1924(4) 0.6673(6) 0.034(3) Uani 1 1 d . . . . .
H252 H 0.1712 0.2132 0.7086 0.040 Uiso 1 1 calc R U . . .
C253 C 0.1320(4) 0.1580(3) 0.6646(5) 0.022(2) Uani 1 1 d . . . . .
H253 H 0.1093 0.1557 0.7038 0.026 Uiso 1 1 calc R U . . .
C254 C 0.1277(4) 0.1267(4) 0.6058(6) 0.025(3) Uani 1 1 d . . . . .
C255 C 0.1601(4) 0.1327(4) 0.5475(6) 0.026(2) Uani 1 1 d . . . . .
H255 H 0.1567 0.1125 0.5056 0.032 Uiso 1 1 calc R U . . .
C256 C 0.1974(4) 0.1675(4) 0.5494(6) 0.030(2) Uani 1 1 d . . . . .
H256 H 0.2194 0.1710 0.5097 0.035 Uiso 1 1 calc R U . . .
Ni3 Ni 0.5000 0.5000 0.48551(12) 0.0170(6) Uani 1 4 d S T P . .
N41 N 0.4286(3) 0.4993(3) 0.4856(5) 0.0176(19) Uani 1 1 d . . . . .
C31 C 0.3976(4) 0.5396(4) 0.4846(6) 0.022(2) Uani 1 1 d . . . . .
C32 C 0.3475(4) 0.5241(4) 0.4834(6) 0.028(3) Uani 1 1 d . . . . .
H32 H 0.3195 0.5447 0.4828 0.034 Uiso 1 1 calc R U . . .
C33 C 0.3475(4) 0.4746(4) 0.4834(6) 0.025(2) Uani 1 1 d . . . . .
H33 H 0.3197 0.4537 0.4824 0.030 Uiso 1 1 calc R U . . .
C34 C 0.3978(3) 0.4598(4) 0.4851(5) 0.017(2) Uani 1 1 d . . . . .
C35 C 0.4116(4) 0.4111(4) 0.4843(6) 0.022(2) Uani 1 1 d . . . . .
O351 O 0.2733(3) 0.2577(3) 0.4805(4) 0.0280(17) Uani 1 1 d . . . . .
H351 H 0.2594 0.2549 0.5211 0.034 Uiso 1 1 calc R U . . .
C351 C 0.3056(4) 0.2970(4) 0.4827(6) 0.022(2) Uani 1 1 d . . . . .
C352 C 0.3330(4) 0.3059(4) 0.4206(5) 0.025(2) Uani 1 1 d . . . . .
H352 H 0.3285 0.2864 0.3781 0.030 Uiso 1 1 calc R U . . .
C353 C 0.3669(4) 0.3436(4) 0.4212(6) 0.027(2) Uani 1 1 d . . . . .
H353 H 0.3856 0.3503 0.3786 0.032 Uiso 1 1 calc R U . . .
C354 C 0.3738(4) 0.3721(3) 0.4850(6) 0.021(2) Uani 1 1 d . . . . .
C355 C 0.3448(4) 0.3631(4) 0.5447(6) 0.024(2) Uani 1 1 d . . . . .
H355 H 0.3476 0.3835 0.5865 0.029 Uiso 1 1 calc R U . . .
C356 C 0.3116(4) 0.3250(4) 0.5453(6) 0.031(3) Uani 1 1 d . . . . .
H356 H 0.2931 0.3181 0.5880 0.037 Uiso 1 1 calc R U . . .
O61 O 0.3010(4) 0.5869(4) 0.2042(6) 0.078(3) Uiso 1 1 d . . . . .
O62 O 0.2711(3) 0.5744(3) 0.3104(5) 0.054(2) Uiso 1 1 d . . . . .
N61 N 0.2882(4) 0.5582(4) 0.2528(6) 0.049(3) Uiso 1 1 d . . . . .
C61 C 0.2937(5) 0.5061(5) 0.2436(7) 0.043(3) Uiso 1 1 d . . . . .
C62 C 0.3107(5) 0.4889(5) 0.1775(8) 0.059(4) Uiso 1 1 d . . . . .
H62 H 0.3191 0.5106 0.1390 0.070 Uiso 1 1 calc R U . . .
C63 C 0.3149(6) 0.4390(6) 0.1697(9) 0.071(4) Uiso 1 1 d . . . . .
H63 H 0.3247 0.4260 0.1239 0.085 Uiso 1 1 calc R U . . .
C64 C 0.3051(5) 0.4071(5) 0.2269(8) 0.063(4) Uiso 1 1 d . . . . .
H64 H 0.3094 0.3729 0.2207 0.076 Uiso 1 1 calc R U . . .
C65 C 0.2888(5) 0.4261(5) 0.2943(8) 0.059(4) Uiso 1 1 d . . . . .
H65 H 0.2811 0.4046 0.3334 0.071 Uiso 1 1 calc R U . . .
C66 C 0.2842(4) 0.4763(4) 0.3034(7) 0.046(3) Uiso 1 1 d . . . . .
H66 H 0.2749 0.4898 0.3491 0.055 Uiso 1 1 calc R U . . .
O71 O -0.0750(4) 0.2229(4) 0.2905(6) 0.069(3) Uiso 1 1 d . . . . .
O72 O -0.0765(5) 0.2136(4) 0.4085(7) 0.097(4) Uiso 1 1 d . . . . .
N71 N -0.0545(4) 0.2140(4) 0.3487(7) 0.059(3) Uiso 1 1 d . . . . .
C71 C -0.0018(5) 0.2053(5) 0.3492(8) 0.048(3) Uiso 1 1 d . . . . .
C72 C 0.0221(6) 0.1999(6) 0.4155(9) 0.074(4) Uiso 1 1 d . . . . .
H72 H 0.0041 0.2005 0.4598 0.088 Uiso 1 1 calc R U . . .
C73 C 0.0718(6) 0.1938(6) 0.4169(10) 0.084(5) Uiso 1 1 d . . . . .
H73 H 0.0890 0.1905 0.4617 0.101 Uiso 1 1 calc R U . . .
C74 C 0.0969(6) 0.1925(6) 0.3486(9) 0.078(5) Uiso 1 1 d . . . . .
H74 H 0.1312 0.1870 0.3471 0.094 Uiso 1 1 calc R U . . .
C75 C 0.0706(6) 0.1995(5) 0.2834(9) 0.069(4) Uiso 1 1 d . . . . .
H75 H 0.0873 0.1997 0.2380 0.083 Uiso 1 1 calc R U . . .
C76 C 0.0227(5) 0.2057(5) 0.2850(7) 0.053(3) Uiso 1 1 d . . . . .
H76 H 0.0052 0.2106 0.2408 0.064 Uiso 1 1 calc R U . . .
O81 O -0.0887(4) 0.2819(4) 0.6187(6) 0.082(3) Uiso 1 1 d . . . . .
O82 O -0.0949(4) 0.3062(4) 0.5062(6) 0.081(3) Uiso 1 1 d . . . . .
N81 N -0.0714(4) 0.2971(4) 0.5602(7) 0.059(3) Uiso 1 1 d . . . . .
C81 C -0.0178(5) 0.2983(5) 0.5606(7) 0.048(3) Uiso 1 1 d . . . . .
C82 C 0.0036(6) 0.3127(5) 0.4951(8) 0.072(4) Uiso 1 1 d . . . . .
H82 H -0.0158 0.3198 0.4534 0.086 Uiso 1 1 calc R U . . .
C83 C 0.0541(7) 0.3165(6) 0.4925(10) 0.090(5) Uiso 1 1 d . . . . .
H83 H 0.0695 0.3274 0.4489 0.108 Uiso 1 1 calc R U . . .
C84 C 0.0821(5) 0.3050(5) 0.5513(9) 0.067(4) Uiso 1 1 d . . . . .
H84 H 0.1167 0.3058 0.5477 0.080 Uiso 1 1 calc R U . . .
C85 C 0.0600(5) 0.2921(5) 0.6163(8) 0.057(4) Uiso 1 1 d . . . . .
H85 H 0.0795 0.2849 0.6579 0.068 Uiso 1 1 calc R U . . .
C86 C 0.0104(5) 0.2899(5) 0.6209(7) 0.050(3) Uiso 1 1 d . . . . .
H86 H -0.0048 0.2824 0.6662 0.060 Uiso 1 1 calc R U . . .
O91 O 0.4620(3) -0.0996(3) 0.6154(4) 0.050(2) Uiso 1 1 d . . . . .
O92 O 0.4568(3) -0.1062(3) 0.4987(4) 0.052(2) Uiso 1 1 d . . . . .
N91 N 0.4533(3) -0.0817(3) 0.5545(6) 0.039(2) Uiso 1 1 d . . . . .
C91 C 0.4431(4) -0.0300(4) 0.5503(6) 0.032(2) Uiso 1 1 d . . . . .
C92 C 0.4366(4) -0.0033(4) 0.6139(6) 0.040(3) Uiso 1 1 d . . . . .
H92 H 0.4381 -0.0189 0.6601 0.048 Uiso 1 1 calc R U . . .
C93 C 0.4281(4) 0.0454(5) 0.6092(7) 0.047(3) Uiso 1 1 d . . . . .
H93 H 0.4233 0.0639 0.6525 0.056 Uiso 1 1 calc R U . . .
C94 C 0.4263(4) 0.0682(4) 0.5421(7) 0.043(3) Uiso 1 1 d . . . . .
H94 H 0.4204 0.1024 0.5397 0.051 Uiso 1 1 calc R U . . .
C95 C 0.4331(5) 0.0417(5) 0.4772(7) 0.055(3) Uiso 1 1 d . . . . .
H95 H 0.4324 0.0576 0.4312 0.066 Uiso 1 1 calc R U . . .
C96 C 0.4409(4) -0.0086(4) 0.4822(7) 0.045(3) Uiso 1 1 d . . . . .
H96 H 0.4446 -0.0278 0.4393 0.054 Uiso 1 1 calc R U . . .
O111 O 0.5379(3) 0.2236(3) 0.4618(4) 0.048(2) Uiso 1 1 d . . . . .
O112 O 0.5579(3) 0.2151(3) 0.5751(5) 0.060(2) Uiso 1 1 d . . . . .
N111 N 0.5277(4) 0.2155(4) 0.5251(6) 0.054(3) Uiso 1 1 d . . . . .
C111 C 0.4768(4) 0.2060(4) 0.5435(6) 0.035(3) Uiso 1 1 d . . . . .
C112 C 0.4407(4) 0.2105(4) 0.4903(7) 0.045(3) Uiso 1 1 d . . . . .
H112 H 0.4495 0.2185 0.4416 0.054 Uiso 1 1 calc R U . . .
C113 C 0.3929(5) 0.2036(5) 0.5080(7) 0.050(3) Uiso 1 1 d . . . . .
H113 H 0.3684 0.2063 0.4716 0.060 Uiso 1 1 calc R U . . .
C114 C 0.3798(5) 0.1922(5) 0.5805(7) 0.055(3) Uiso 1 1 d . . . . .
H114 H 0.3466 0.1873 0.5935 0.066 Uiso 1 1 calc R U . . .
C115 C 0.4166(5) 0.1884(5) 0.6325(8) 0.058(4) Uiso 1 1 d . . . . .
H115 H 0.4079 0.1808 0.6814 0.069 Uiso 1 1 calc R U . . .
C116 C 0.4638(5) 0.1951(4) 0.6161(6) 0.047(3) Uiso 1 1 d . . . . .
H116 H 0.4882 0.1925 0.6529 0.056 Uiso 1 1 calc R U . . .
O121 O 0.5980(6) 0.4435(6) 0.1636(8) 0.043(4) Uiso 0.5 1 d D . P A -1
O122 O 0.6063(5) 0.4408(5) 0.2818(8) 0.038(4) Uiso 0.5 1 d D . P A -1
N121 N 0.5810(6) 0.4410(7) 0.2257(8) 0.035(5) Uiso 0.5 1 d D . P A -1
C121 C 0.5295(3) 0.4389(5) 0.2335(7) 0.021(4) Uiso 0.5 1 d DG . P A -1
C122 C 0.5078(4) 0.4374(5) 0.3021(6) 0.028(5) Uiso 0.5 1 d G . P A -1
H122 H 0.5276 0.4370 0.3447 0.034 Uiso 0.5 1 calc R U P A -1
C123 C 0.4572(5) 0.4364(6) 0.3083(6) 0.045(6) Uiso 0.5 1 d G . P A -1
H123 H 0.4423 0.4353 0.3552 0.054 Uiso 0.5 1 calc R U P A -1
C124 C 0.4282(3) 0.4369(6) 0.2460(8) 0.030(6) Uiso 0.5 1 d G . P A -1
H124 H 0.3936 0.4362 0.2503 0.036 Uiso 0.5 1 calc R U P A -1
C125 C 0.4499(4) 0.4385(6) 0.1774(6) 0.038(6) Uiso 0.5 1 d G . P A -1
H125 H 0.4301 0.4388 0.1348 0.046 Uiso 0.5 1 calc R U P A -1
C126 C 0.5005(5) 0.4395(6) 0.1712(6) 0.041(6) Uiso 0.5 1 d G . P A -1
H126 H 0.5154 0.4405 0.1243 0.049 Uiso 0.5 1 calc R U P A -1
O131 O 0.1077(7) 0.0553(7) 0.2972(9) 0.058(5) Uiso 0.5 1 d D . P B -1
O132 O 0.1050(7) 0.0553(7) 0.4159(10) 0.070(6) Uiso 0.5 1 d D . P B -1
N131 N 0.0857(6) 0.0565(7) 0.3556(9) 0.035(5) Uiso 0.5 1 d D . P B -1
C131 C 0.0335(4) 0.0610(6) 0.3531(9) 0.036(5) Uiso 0.5 1 d DG . P B -1
C132 C 0.0090(5) 0.0637(6) 0.2867(7) 0.047(7) Uiso 0.5 1 d G . P B -1
H132 H 0.0270 0.0638 0.2423 0.057 Uiso 0.5 1 calc R U P B -1
C133 C -0.0418(5) 0.0663(7) 0.2853(7) 0.048(6) Uiso 0.5 1 d G . P B -1
H133 H -0.0585 0.0682 0.2399 0.057 Uiso 0.5 1 calc R U P B -1
C134 C -0.0680(4) 0.0662(7) 0.3502(10) 0.042(7) Uiso 0.5 1 d G . P B -1
H134 H -0.1027 0.0680 0.3492 0.050 Uiso 0.5 1 calc R U P B -1
C135 C -0.0436(6) 0.0635(7) 0.4165(7) 0.061(8) Uiso 0.5 1 d G . P B -1
H135 H -0.0615 0.0634 0.4609 0.073 Uiso 0.5 1 calc R U P B -1
C136 C 0.0072(6) 0.0609(7) 0.4180(7) 0.057(8) Uiso 0.5 1 d G . P B -1
H136 H 0.0239 0.0590 0.4633 0.068 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N22 1.944(7) . ?
Ni1 N22 1.944(7) 2_655 ?
Ni1 N21 1.956(8) . ?
Ni1 N21 1.956(8) 2_655 ?
N21 C4 1.391(12) . ?
N21 C1 1.394(12) . ?
N22 C6 1.364(12) . ?
N22 C9 1.367(12) . ?
C1 C10 1.379(13) 2_655 ?
C1 C2 1.425(14) . ?
C2 C3 1.343(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(13) . ?
C5 C6 1.372(13) . ?
C5 C54 1.490(14) . ?
C6 C7 1.473(14) . ?
C7 C8 1.352(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.438(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(13) . ?
C10 C1 1.379(13) 2_655 ?
C10 C104 1.490(14) . ?
O51 C51 1.398(12) . ?
O51 H51 0.8400 . ?
C51 C52 1.367(14) . ?
C51 C56 1.384(14) . ?
C52 C53 1.396(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.378(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(13) . ?
C55 C56 1.394(13) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O101 C101 1.381(12) . ?
O101 H101 0.8400 . ?
C101 C106 1.386(14) . ?
C101 C102 1.390(14) . ?
C102 C103 1.365(13) . ?
C102 H102 0.9500 . ?
C103 C104 1.392(13) . ?
C103 H103 0.9500 . ?
C104 C105 1.381(13) . ?
C105 C106 1.376(13) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
Ni2 N31 1.958(8) 3 ?
Ni2 N31 1.958(8) 4 ?
Ni2 N31 1.958(8) . ?
Ni2 N31 1.958(8) 2 ?
N31 C21 1.369(12) . ?
N31 C24 1.376(12) . ?
C21 C25 1.393(14) 3 ?
C21 C22 1.432(14) . ?
C22 C23 1.327(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.437(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.410(14) . ?
C25 C21 1.393(14) 4 ?
C25 C254 1.489(14) . ?
O251 C251 1.375(12) . ?
O251 H251 0.8400 . ?
C251 C252 1.370(14) . ?
C251 C256 1.398(15) . ?
C252 C253 1.376(14) . ?
C252 H252 0.9500 . ?
C253 C254 1.381(14) . ?
C253 H253 0.9500 . ?
C254 C255 1.397(14) . ?
C255 C256 1.396(13) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
Ni3 N41 1.953(8) 3_655 ?
Ni3 N41 1.953(8) . ?
Ni3 N41 1.953(8) 4_565 ?
Ni3 N41 1.953(8) 2_665 ?
N41 C34 1.369(12) . ?
N41 C31 1.390(12) . ?
C31 C35 1.383(14) 4_565 ?
C31 C32 1.435(14) . ?
C32 C33 1.353(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.432(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(13) . ?
C35 C31 1.383(14) 3_655 ?
C35 C354 1.486(14) . ?
O351 C351 1.393(11) . ?
O351 H351 0.8400 . ?
C351 C352 1.384(13) . ?
C351 C356 1.389(15) . ?
C352 C353 1.387(14) . ?
C352 H352 0.9500 . ?
C353 C354 1.419(15) . ?
C353 H353 0.9500 . ?
C354 C355 1.374(14) . ?
C355 C356 1.381(14) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
O61 N61 1.238(13) . ?
O62 N61 1.237(12) . ?
N61 C61 1.441(15) . ?
C61 C62 1.379(18) . ?
C61 C66 1.391(16) . ?
C62 C63 1.376(18) . ?
C62 H62 0.9500 . ?
C63 C64 1.389(19) . ?
C63 H63 0.9500 . ?
C64 C65 1.414(18) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(17) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
O71 N71 1.229(14) . ?
O72 N71 1.250(15) . ?
N71 C71 1.460(16) . ?
C71 C76 1.353(18) . ?
C71 C72 1.39(2) . ?
C72 C73 1.37(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.43(2) . ?
C73 H73 0.9500 . ?
C74 C75 1.41(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.322(18) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
O81 N81 1.243(14) . ?
O82 N81 1.205(14) . ?
N81 C81 1.467(16) . ?
C81 C86 1.366(17) . ?
C81 C82 1.393(18) . ?
C82 C83 1.39(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.36(2) . ?
C83 H83 0.9500 . ?
C84 C85 1.381(19) . ?
C84 H84 0.9500 . ?
C85 C86 1.361(18) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
O91 N91 1.242(11) . ?
O92 N91 1.226(11) . ?
N91 C91 1.442(12) . ?
C91 C96 1.381(15) . ?
C91 C92 1.387(15) . ?
C92 C93 1.352(16) . ?
C92 H92 0.9500 . ?
C93 C94 1.381(17) . ?
C93 H93 0.9500 . ?
C94 C95 1.405(17) . ?
C94 H94 0.9500 . ?
C95 C96 1.394(17) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
O111 N111 1.213(12) . ?
O112 N111 1.234(12) . ?
N111 C111 1.456(14) . ?
C111 C112 1.394(16) . ?
C111 C116 1.409(16) . ?
C112 C113 1.359(16) . ?
C112 H112 0.9500 . ?
C113 C114 1.410(16) . ?
C113 H113 0.9500 . ?
C114 C115 1.389(18) . ?
C114 H114 0.9500 . ?
C115 C116 1.338(17) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
O121 N121 1.232(16) . ?
O122 N121 1.239(15) . ?
N121 C121 1.415(16) . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C122 H122 0.9500 . ?
C123 C124 1.3900 . ?
C123 H123 0.9500 . ?
C124 C125 1.3900 . ?
C124 H124 0.9500 . ?
C125 C126 1.3900 . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
O131 N131 1.228(16) . ?
O132 N131 1.225(17) . ?
N131 C131 1.434(17) . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C132 C133 1.3900 . ?
C132 H132 0.9500 . ?
C133 C134 1.3900 . ?
C133 H133 0.9500 . ?
C134 C135 1.3900 . ?
C134 H134 0.9500 . ?
C135 C136 1.3900 . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N22 Ni1 N22 178.0(6) . 2_655 ?
N22 Ni1 N21 90.1(3) . . ?
N22 Ni1 N21 89.9(3) 2_655 . ?
N22 Ni1 N21 89.9(3) . 2_655 ?
N22 Ni1 N21 90.1(3) 2_655 2_655 ?
N21 Ni1 N21 179.4(6) . 2_655 ?
C4 N21 C1 104.6(8) . . ?
C4 N21 Ni1 127.3(7) . . ?
C1 N21 Ni1 128.1(7) . . ?
C6 N22 C9 104.8(8) . . ?
C6 N22 Ni1 127.1(7) . . ?
C9 N22 Ni1 128.0(7) . . ?
C10 C1 N21 125.2(9) 2_655 . ?
C10 C1 C2 124.4(9) 2_655 . ?
N21 C1 C2 110.3(9) . . ?
C3 C2 C1 106.6(10) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
C2 C3 C4 108.7(9) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
N21 C4 C5 125.6(9) . . ?
N21 C4 C3 109.8(9) . . ?
C5 C4 C3 124.6(9) . . ?
C6 C5 C4 120.7(8) . . ?
C6 C5 C54 119.9(9) . . ?
C4 C5 C54 119.1(9) . . ?
N22 C6 C5 128.1(9) . . ?
N22 C6 C7 110.8(8) . . ?
C5 C6 C7 121.1(9) . . ?
C8 C7 C6 105.8(9) . . ?
C8 C7 H7 127.1 . . ?
C6 C7 H7 127.1 . . ?
C7 C8 C9 106.6(10) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
N22 C9 C10 126.2(9) . . ?
N22 C9 C8 112.0(9) . . ?
C10 C9 C8 121.4(9) . . ?
C1 C10 C9 121.9(9) 2_655 . ?
C1 C10 C104 118.8(9) 2_655 . ?
C9 C10 C104 119.3(9) . . ?
C51 O51 H51 109.5 . . ?
C52 C51 C56 121.0(9) . . ?
C52 C51 O51 117.6(9) . . ?
C56 C51 O51 121.4(10) . . ?
C51 C52 C53 119.5(9) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 121.1(9) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 118.5(9) . . ?
C53 C54 C5 119.2(9) . . ?
C55 C54 C5 122.3(9) . . ?
C54 C55 C56 121.1(10) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C51 C56 C55 118.9(9) . . ?
C51 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
C101 O101 H101 109.5 . . ?
O101 C101 C106 121.8(9) . . ?
O101 C101 C102 117.3(9) . . ?
C106 C101 C102 120.8(10) . . ?
C103 C102 C101 118.7(9) . . ?
C103 C102 H102 120.6 . . ?
C101 C102 H102 120.6 . . ?
C102 C103 C104 122.1(9) . . ?
C102 C103 H103 118.9 . . ?
C104 C103 H103 118.9 . . ?
C105 C104 C103 117.4(9) . . ?
C105 C104 C10 122.0(9) . . ?
C103 C104 C10 120.6(8) . . ?
C106 C105 C104 122.3(9) . . ?
C106 C105 H105 118.9 . . ?
C104 C105 H105 118.9 . . ?
C105 C106 C101 118.4(9) . . ?
C105 C106 H106 120.8 . . ?
C101 C106 H106 120.8 . . ?
N31 Ni2 N31 179.8(6) 3 4 ?
N31 Ni2 N31 90.000(2) 3 . ?
N31 Ni2 N31 90.000(3) 4 . ?
N31 Ni2 N31 90.000(3) 3 2 ?
N31 Ni2 N31 90.000(2) 4 2 ?
N31 Ni2 N31 179.8(6) . 2 ?
C21 N31 C24 103.4(8) . . ?
C21 N31 Ni2 128.7(7) . . ?
C24 N31 Ni2 127.9(7) . . ?
N31 C21 C25 125.7(10) . 3 ?
N31 C21 C22 112.0(9) . . ?
C25 C21 C22 122.3(10) 3 . ?
C23 C22 C21 106.5(10) . . ?
C23 C22 H22 126.8 . . ?
C21 C22 H22 126.8 . . ?
C22 C23 C24 107.0(10) . . ?
C22 C23 H23 126.5 . . ?
C24 C23 H23 126.5 . . ?
N31 C24 C25 125.9(10) . . ?
N31 C24 C23 111.1(9) . . ?
C25 C24 C23 123.0(10) . . ?
C21 C25 C24 121.7(10) 4 . ?
C21 C25 C254 119.1(9) 4 . ?
C24 C25 C254 119.1(10) . . ?
C251 O251 H251 109.5 . . ?
C252 C251 O251 123.2(10) . . ?
C252 C251 C256 120.0(10) . . ?
O251 C251 C256 116.8(9) . . ?
C251 C252 C253 121.0(10) . . ?
C251 C252 H252 119.5 . . ?
C253 C252 H252 119.5 . . ?
C252 C253 C254 120.9(10) . . ?
C252 C253 H253 119.6 . . ?
C254 C253 H253 119.6 . . ?
C253 C254 C255 118.1(9) . . ?
C253 C254 C25 122.1(10) . . ?
C255 C254 C25 119.8(10) . . ?
C256 C255 C254 121.6(10) . . ?
C256 C255 H255 119.2 . . ?
C254 C255 H255 119.2 . . ?
C255 C256 C251 118.3(10) . . ?
C255 C256 H256 120.8 . . ?
C251 C256 H256 120.8 . . ?
N41 Ni3 N41 90.000(3) 3_655 . ?
N41 Ni3 N41 179.9(6) 3_655 4_565 ?
N41 Ni3 N41 90.000(2) . 4_565 ?
N41 Ni3 N41 90.000(3) 3_655 2_665 ?
N41 Ni3 N41 179.9(6) . 2_665 ?
N41 Ni3 N41 90.000(3) 4_565 2_665 ?
C34 N41 C31 104.5(8) . . ?
C34 N41 Ni3 128.5(7) . . ?
C31 N41 Ni3 127.0(7) . . ?
C35 C31 N41 126.9(9) 4_565 . ?
C35 C31 C32 122.8(9) 4_565 . ?
N41 C31 C32 110.3(9) . . ?
C33 C32 C31 107.2(10) . . ?
C33 C32 H32 126.4 . . ?
C31 C32 H32 126.4 . . ?
C32 C33 C34 106.4(9) . . ?
C32 C33 H33 126.8 . . ?
C34 C33 H33 126.8 . . ?
N41 C34 C35 126.2(9) . . ?
N41 C34 C33 111.6(9) . . ?
C35 C34 C33 122.2(9) . . ?
C31 C35 C34 121.4(9) 3_655 . ?
C31 C35 C354 118.5(9) 3_655 . ?
C34 C35 C354 120.0(9) . . ?
C351 O351 H351 109.5 . . ?
C352 C351 C356 121.4(9) . . ?
C352 C351 O351 117.0(9) . . ?
C356 C351 O351 121.6(9) . . ?
C351 C352 C353 119.0(9) . . ?
C351 C352 H352 120.5 . . ?
C353 C352 H352 120.5 . . ?
C352 C353 C354 120.3(9) . . ?
C352 C353 H353 119.9 . . ?
C354 C353 H353 119.9 . . ?
C355 C354 C353 118.8(9) . . ?
C355 C354 C35 122.5(10) . . ?
C353 C354 C35 118.7(10) . . ?
C354 C355 C356 121.4(10) . . ?
C354 C355 H355 119.3 . . ?
C356 C355 H355 119.3 . . ?
C355 C356 C351 119.0(10) . . ?
C355 C356 H356 120.5 . . ?
C351 C356 H356 120.5 . . ?
O62 N61 O61 119.5(11) . . ?
O62 N61 C61 119.6(10) . . ?
O61 N61 C61 120.9(11) . . ?
C62 C61 C66 123.7(12) . . ?
C62 C61 N61 118.3(11) . . ?
C66 C61 N61 117.8(11) . . ?
C63 C62 C61 117.2(13) . . ?
C63 C62 H62 121.4 . . ?
C61 C62 H62 121.4 . . ?
C62 C63 C64 121.9(15) . . ?
C62 C63 H63 119.0 . . ?
C64 C63 H63 119.0 . . ?
C63 C64 C65 119.3(14) . . ?
C63 C64 H64 120.4 . . ?
C65 C64 H64 120.4 . . ?
C66 C65 C64 119.8(13) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C61 117.9(12) . . ?
C65 C66 H66 121.1 . . ?
C61 C66 H66 121.1 . . ?
O71 N71 O72 122.8(12) . . ?
O71 N71 C71 119.3(12) . . ?
O72 N71 C71 117.9(12) . . ?
C76 C71 C72 121.9(13) . . ?
C76 C71 N71 118.7(13) . . ?
C72 C71 N71 119.2(13) . . ?
C73 C72 C71 119.8(16) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C72 C73 C74 117.5(17) . . ?
C72 C73 H73 121.2 . . ?
C74 C73 H73 121.2 . . ?
C75 C74 C73 119.8(15) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C76 C75 C74 120.3(15) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C75 C76 C71 120.6(14) . . ?
C75 C76 H76 119.7 . . ?
C71 C76 H76 119.7 . . ?
O82 N81 O81 125.0(13) . . ?
O82 N81 C81 122.2(12) . . ?
O81 N81 C81 112.5(12) . . ?
C86 C81 C82 120.6(12) . . ?
C86 C81 N81 124.3(12) . . ?
C82 C81 N81 114.9(12) . . ?
C83 C82 C81 117.9(15) . . ?
C83 C82 H82 121.0 . . ?
C81 C82 H82 121.0 . . ?
C84 C83 C82 121.1(17) . . ?
C84 C83 H83 119.5 . . ?
C82 C83 H83 119.5 . . ?
C83 C84 C85 119.9(15) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C86 C85 C84 120.0(14) . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C81 120.3(12) . . ?
C85 C86 H86 119.9 . . ?
C81 C86 H86 119.9 . . ?
O92 N91 O91 121.2(9) . . ?
O92 N91 C91 120.4(9) . . ?
O91 N91 C91 118.1(9) . . ?
C96 C91 C92 122.1(10) . . ?
C96 C91 N91 118.2(10) . . ?
C92 C91 N91 119.8(10) . . ?
C93 C92 C91 119.2(11) . . ?
C93 C92 H92 120.4 . . ?
C91 C92 H92 120.4 . . ?
C92 C93 C94 120.5(12) . . ?
C92 C93 H93 119.8 . . ?
C94 C93 H93 119.8 . . ?
C93 C94 C95 121.0(11) . . ?
C93 C94 H94 119.5 . . ?
C95 C94 H94 119.5 . . ?
C96 C95 C94 118.3(12) . . ?
C96 C95 H95 120.8 . . ?
C94 C95 H95 120.8 . . ?
C91 C96 C95 118.9(11) . . ?
C91 C96 H96 120.5 . . ?
C95 C96 H96 120.5 . . ?
O111 N111 O112 124.0(11) . . ?
O111 N111 C111 118.3(10) . . ?
O112 N111 C111 117.7(10) . . ?
C112 C111 C116 120.1(11) . . ?
C112 C111 N111 119.9(10) . . ?
C116 C111 N111 119.9(10) . . ?
C113 C112 C111 120.1(12) . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C112 C113 C114 120.0(13) . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C115 C114 C113 118.7(13) . . ?
C115 C114 H114 120.7 . . ?
C113 C114 H114 120.7 . . ?
C116 C115 C114 122.3(13) . . ?
C116 C115 H115 118.9 . . ?
C114 C115 H115 118.9 . . ?
C115 C116 C111 119.0(12) . . ?
C115 C116 H116 120.5 . . ?
C111 C116 H116 120.5 . . ?
O121 N121 O122 123.7(17) . . ?
O121 N121 C121 118.2(15) . . ?
O122 N121 C121 118.1(15) . . ?
C122 C121 C126 120.0 . . ?
C122 C121 N121 121.1(11) . . ?
C126 C121 N121 118.9(11) . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 H123 120.0 . . ?
C125 C124 C123 120.0 . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 H125 120.0 . . ?
C124 C125 H125 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H126 120.0 . . ?
C121 C126 H126 120.0 . . ?
O132 N131 O131 125.2(19) . . ?
O132 N131 C131 117.3(17) . . ?
O131 N131 C131 117.5(17) . . ?
C132 C131 C136 120.0 . . ?
C132 C131 N131 120.8(12) . . ?
C136 C131 N131 119.2(12) . . ?
C133 C132 C131 120.0 . . ?
C133 C132 H132 120.0 . . ?
C131 C132 H132 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H133 120.0 . . ?
C132 C133 H133 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C135 C136 120.0 . . ?
C134 C135 H135 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H136 120.0 . . ?
C131 C136 H136 120.0 . . ?

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
O51 H51 O101 0.84 1.85 2.689(8) 176 4_565
O101 H101 O351 0.84 1.87 2.697(10) 170 3_655
O251 H251 O51 0.84 1.85 2.687(10) 172 8
O351 H351 O251 0.84 1.86 2.679(7) 163 .

_refine_diff_density_max         1.497
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.087

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetontrile/methanol/ethylacetate/nitrobenzene'
_database_code_depnum_ccdc_archive 'CCDC 1024149'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_wh031

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
'5,10,15,20-tetra(4-hydroxyphenyl)porphyrinatocopper(II) nitrobenzene hexasolvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 Cu N4 O4, 6(C6 H5 N O2)'
_chemical_formula_sum            'C80 H58 Cu N10 O16'
_chemical_formula_weight         1478.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           103
_space_group_name_H-M_alt        'P 4 c c'
_space_group_name_Hall           'P 4 -2c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   27.3921(7)
_cell_length_b                   27.3921(7)
_cell_length_c                   18.3185(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13744.9(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    108(2)
_cell_measurement_reflns_used    4042
_cell_measurement_theta_min      3.5170
_cell_measurement_theta_max      24.4750

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             6120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.399
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      108(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur2, Oxford Diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.4171
_diffrn_reflns_number            99874
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_av_R_equivalents  0.2216
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.484
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_full        23.256
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9857
_reflns_number_gt                5969
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3.2i (Crystal Impact GbR, 2012)'
_computing_publication_material  'enCIFer (Allen et al., 2002)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0834P)²+38.7488P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(5)
_chemical_absolute_configuration .
_refine_ls_number_reflns         9857
_refine_ls_number_parameters     709
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2131
_refine_ls_wR_factor_gt          0.1768
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.70228(18) 0.0194(4) Uani 1 2 d S T P . .
N21 N 0.4269(4) 0.0014(4) 0.7008(8) 0.021(3) Uani 1 1 d . . . . .
N22 N 0.5020(4) 0.0729(4) 0.7003(7) 0.019(3) Uani 1 1 d . . . . .
C1 C 0.3948(5) -0.0377(5) 0.6948(7) 0.019(3) Uani 1 1 d . . . . .
C2 C 0.3465(5) -0.0212(5) 0.6960(7) 0.027(4) Uani 1 1 d . . . . .
H2 H 0.3181 -0.0407 0.6907 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3478(5) 0.0274(5) 0.7060(7) 0.023(3) Uani 1 1 d . . . . .
H3 H 0.3202 0.0481 0.7107 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3969(5) 0.0424(5) 0.7082(7) 0.020(3) Uani 1 1 d . . . . .
C5 C 0.4146(5) 0.0905(4) 0.7128(7) 0.018(3) Uani 1 1 d . . . . .
C6 C 0.4625(5) 0.1037(5) 0.7063(8) 0.023(3) Uani 1 1 d . . . . .
C7 C 0.4790(5) 0.1540(5) 0.7013(8) 0.026(4) Uani 1 1 d . . . . .
H7 H 0.4591 0.1824 0.7039 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5281(5) 0.1529(5) 0.6923(7) 0.023(3) Uani 1 1 d . . . . .
H8 H 0.5492 0.1802 0.6875 0.028 Uiso 1 1 calc R U . . .
C9 C 0.5422(5) 0.1018(5) 0.6914(7) 0.023(3) Uani 1 1 d . . . . .
C10 C 0.5910(5) 0.0867(5) 0.6893(7) 0.020(3) Uani 1 1 d . . . . .
O51 O 0.2796(3) 0.2450(3) 0.7607(5) 0.027(2) Uani 1 1 d . . . . .
H51 H 0.2600 0.2471 0.7255 0.033 Uiso 1 1 calc R U . . .
C51 C 0.3121(5) 0.2055(5) 0.7486(9) 0.031(4) Uani 1 1 d . . . . .
C52 C 0.3467(5) 0.1961(5) 0.7995(7) 0.029(3) Uani 1 1 d . . . . .
H52 H 0.3486 0.2152 0.8427 0.035 Uiso 1 1 calc R U . . .
C53 C 0.3790(5) 0.1583(5) 0.7878(6) 0.029(3) Uani 1 1 d . . . . .
H53 H 0.4031 0.1511 0.8235 0.035 Uiso 1 1 calc R U . . .
C54 C 0.3769(5) 0.1308(5) 0.7246(8) 0.029(4) Uani 1 1 d . . . . .
C55 C 0.3416(5) 0.1410(5) 0.6725(8) 0.033(3) Uani 1 1 d . . . . .
H55 H 0.3399 0.1221 0.6291 0.040 Uiso 1 1 calc R U . . .
C56 C 0.3084(5) 0.1790(5) 0.6839(8) 0.028(3) Uani 1 1 d . . . . .
H56 H 0.2841 0.1866 0.6487 0.034 Uiso 1 1 calc R U . . .
O101 O 0.7440(3) 0.2209(3) 0.6443(6) 0.036(2) Uani 1 1 d . . . . .
H101 H 0.7411 0.2345 0.6034 0.043 Uiso 1 1 calc R U . . .
C101 C 0.7056(5) 0.1903(5) 0.6554(8) 0.028(3) Uani 1 1 d . . . . .
C102 C 0.7028(5) 0.1642(5) 0.7196(8) 0.029(3) Uani 1 1 d . . . . .
H102 H 0.7269 0.1688 0.7563 0.035 Uiso 1 1 calc R U . . .
C103 C 0.6655(5) 0.1314(5) 0.7311(7) 0.025(3) Uani 1 1 d . . . . .
H103 H 0.6643 0.1136 0.7756 0.030 Uiso 1 1 calc R U . . .
C104 C 0.6296(4) 0.1238(5) 0.6788(7) 0.021(3) Uani 1 1 d . . . . .
C105 C 0.6312(5) 0.1518(5) 0.6156(7) 0.031(3) Uani 1 1 d . . . . .
H105 H 0.6061 0.1483 0.5802 0.037 Uiso 1 1 calc R U . . .
C106 C 0.6686(4) 0.1848(5) 0.6030(7) 0.028(3) Uani 1 1 d . . . . .
H106 H 0.6692 0.2035 0.5593 0.033 Uiso 1 1 calc R U . . .
Cu2 Cu 0.0000 0.0000 0.39776(16) 0.0178(8) Uani 1 4 d S T P . .
N31 N 0.0734(4) 0.0001(4) 0.3972(7) 0.022(3) Uani 1 1 d . . . . .
C21 C 0.1036(5) -0.0400(5) 0.3968(7) 0.022(3) Uani 1 1 d . . . . .
C22 C 0.1542(5) -0.0239(5) 0.3968(7) 0.018(3) Uani 1 1 d . . . . .
H22 H 0.1823 -0.0442 0.3976 0.022 Uiso 1 1 calc R U . . .
C23 C 0.1539(5) 0.0245(5) 0.3952(8) 0.029(4) Uani 1 1 d . . . . .
H23 H 0.1816 0.0452 0.3932 0.035 Uiso 1 1 calc R U . . .
C24 C 0.1040(5) 0.0394(5) 0.3972(8) 0.021(3) Uani 1 1 d . . . . .
C25 C 0.0888(5) 0.0888(5) 0.3976(7) 0.017(3) Uani 1 1 d . . . . .
O251 O 0.2385(4) 0.2316(4) 0.3889(6) 0.033(3) Uani 1 1 d . . . . .
H251 H 0.2378 0.2478 0.3500 0.040 Uiso 1 1 calc R U . . .
C251 C 0.2004(5) 0.1974(5) 0.3884(8) 0.022(3) Uani 1 1 d . . . . .
C252 C 0.1683(5) 0.1930(5) 0.3314(8) 0.032(4) Uani 1 1 d . . . . .
H252 H 0.1711 0.2135 0.2897 0.038 Uiso 1 1 calc R U . . .
C253 C 0.1314(5) 0.1581(4) 0.3357(7) 0.022(3) Uani 1 1 d . . . . .
H253 H 0.1081 0.1562 0.2975 0.026 Uiso 1 1 calc R U . . .
C254 C 0.1278(5) 0.1260(5) 0.3940(9) 0.027(4) Uani 1 1 d . . . . .
C255 C 0.1595(5) 0.1323(5) 0.4524(9) 0.028(3) Uani 1 1 d . . . . .
H255 H 0.1556 0.1126 0.4947 0.034 Uiso 1 1 calc R U . . .
C256 C 0.1977(5) 0.1675(4) 0.4508(9) 0.027(3) Uani 1 1 d . . . . .
H256 H 0.2202 0.1707 0.4900 0.033 Uiso 1 1 calc R U . . .
Cu3 Cu 0.5000 0.5000 0.51446(16) 0.0165(8) Uani 1 4 d S T P . .
N41 N 0.4271(4) 0.4993(4) 0.5139(7) 0.017(3) Uani 1 1 d . . . . .
C31 C 0.3962(5) 0.5405(5) 0.5148(8) 0.019(3) Uani 1 1 d . . . . .
C32 C 0.3467(5) 0.5244(5) 0.5164(8) 0.030(4) Uani 1 1 d . . . . .
H32 H 0.3187 0.5448 0.5172 0.036 Uiso 1 1 calc R U . . .
C33 C 0.3465(5) 0.4751(5) 0.5165(7) 0.020(3) Uani 1 1 d . . . . .
H33 H 0.3186 0.4544 0.5177 0.024 Uiso 1 1 calc R U . . .
C34 C 0.3967(4) 0.4599(5) 0.5145(7) 0.014(3) Uani 1 1 d . . . . .
C35 C 0.4113(5) 0.4112(5) 0.5164(9) 0.023(3) Uani 1 1 d . . . . .
O351 O 0.2732(3) 0.2580(3) 0.5194(6) 0.030(2) Uani 1 1 d . . . . .
H351 H 0.2589 0.2555 0.4790 0.036 Uiso 1 1 calc R U . . .
C351 C 0.3049(5) 0.2962(5) 0.5170(8) 0.025(3) Uani 1 1 d . . . . .
C352 C 0.3328(5) 0.3053(5) 0.5790(8) 0.025(3) Uani 1 1 d . . . . .
H352 H 0.3286 0.2858 0.6214 0.030 Uiso 1 1 calc R U . . .
C353 C 0.3670(5) 0.3431(5) 0.5789(8) 0.025(3) Uani 1 1 d . . . . .
H353 H 0.3860 0.3497 0.6212 0.030 Uiso 1 1 calc R U . . .
C354 C 0.3730(4) 0.3718(4) 0.5145(8) 0.016(3) Uani 1 1 d . . . . .
C355 C 0.3443(5) 0.3636(5) 0.4559(8) 0.023(3) Uani 1 1 d . . . . .
H355 H 0.3468 0.3842 0.4143 0.028 Uiso 1 1 calc R U . . .
C356 C 0.3109(5) 0.3250(5) 0.4557(9) 0.033(4) Uani 1 1 d . . . . .
H356 H 0.2923 0.3185 0.4132 0.039 Uiso 1 1 calc R U . . .
O61 O 0.5857(5) 0.3012(5) 0.2963(7) 0.078(4) Uiso 1 1 d . . . . .
O62 O 0.5734(4) 0.2717(4) 0.1892(6) 0.052(3) Uiso 1 1 d . . . . .
N61 N 0.5576(5) 0.2886(5) 0.2473(8) 0.054(4) Uiso 1 1 d . . . . .
C61 C 0.5056(6) 0.2946(6) 0.2562(10) 0.042(4) Uiso 1 1 d . . . . .
C62 C 0.4880(6) 0.3109(6) 0.3214(10) 0.059(5) Uiso 1 1 d . . . . .
H62 H 0.5095 0.3188 0.3604 0.071 Uiso 1 1 calc R U . . .
C63 C 0.4378(7) 0.3157(7) 0.3293(11) 0.070(5) Uiso 1 1 d . . . . .
H63 H 0.4249 0.3263 0.3748 0.084 Uiso 1 1 calc R U . . .
C64 C 0.4063(7) 0.3053(6) 0.2726(9) 0.057(5) Uiso 1 1 d . . . . .
H64 H 0.3721 0.3087 0.2790 0.068 Uiso 1 1 calc R U . . .
C65 C 0.4254(6) 0.2897(6) 0.2051(10) 0.055(5) Uiso 1 1 d . . . . .
H65 H 0.4041 0.2829 0.1655 0.066 Uiso 1 1 calc R U . . .
C66 C 0.4757(6) 0.2844(5) 0.1967(9) 0.044(4) Uiso 1 1 d . . . . .
H66 H 0.4892 0.2740 0.1515 0.053 Uiso 1 1 calc R U . . .
O71 O -0.0746(4) 0.2223(4) 0.7084(7) 0.066(4) Uiso 1 1 d . . . . .
O72 O -0.0754(5) 0.2144(5) 0.5917(9) 0.091(4) Uiso 1 1 d . . . . .
N71 N -0.0541(5) 0.2137(5) 0.6507(9) 0.055(4) Uiso 1 1 d . . . . .
C71 C -0.0016(5) 0.2052(6) 0.6497(10) 0.041(4) Uiso 1 1 d . . . . .
C72 C 0.0222(7) 0.2000(7) 0.5837(11) 0.068(5) Uiso 1 1 d . . . . .
H72 H 0.0045 0.2007 0.5391 0.081 Uiso 1 1 calc R U . . .
C73 C 0.0718(8) 0.1938(8) 0.5836(12) 0.080(6) Uiso 1 1 d . . . . .
H73 H 0.0889 0.1907 0.5387 0.096 Uiso 1 1 calc R U . . .
C74 C 0.0980(8) 0.1921(7) 0.6522(11) 0.073(6) Uiso 1 1 d . . . . .
H74 H 0.1322 0.1868 0.6534 0.087 Uiso 1 1 calc R U . . .
C75 C 0.0712(7) 0.1986(7) 0.7177(11) 0.064(5) Uiso 1 1 d . . . . .
H75 H 0.0875 0.1983 0.7635 0.077 Uiso 1 1 calc R U . . .
C76 C 0.0233(6) 0.2052(6) 0.7149(9) 0.050(4) Uiso 1 1 d . . . . .
H76 H 0.0058 0.2102 0.7591 0.060 Uiso 1 1 calc R U . . .
O81 O -0.0865(5) 0.2813(5) 0.3809(7) 0.072(4) Uiso 1 1 d . . . . .
O82 O -0.0929(5) 0.3066(5) 0.4925(8) 0.087(4) Uiso 1 1 d . . . . .
N81 N -0.0689(5) 0.2961(5) 0.4387(8) 0.055(4) Uiso 1 1 d . . . . .
C81 C -0.0162(6) 0.2978(6) 0.4400(9) 0.043(4) Uiso 1 1 d . . . . .
C82 C 0.0054(7) 0.3126(6) 0.5054(10) 0.069(5) Uiso 1 1 d . . . . .
H82 H -0.0138 0.3186 0.5476 0.083 Uiso 1 1 calc R U . . .
C83 C 0.0555(8) 0.3181(8) 0.5067(12) 0.083(6) Uiso 1 1 d . . . . .
H83 H 0.0705 0.3307 0.5495 0.100 Uiso 1 1 calc R U . . .
C84 C 0.0841(7) 0.3061(6) 0.4488(11) 0.063(5) Uiso 1 1 d . . . . .
H84 H 0.1187 0.3071 0.4527 0.076 Uiso 1 1 calc R U . . .
C85 C 0.0616(7) 0.2924(6) 0.3832(10) 0.057(5) Uiso 1 1 d . . . . .
H85 H 0.0810 0.2843 0.3419 0.068 Uiso 1 1 calc R U . . .
C86 C 0.0115(6) 0.2905(6) 0.3786(8) 0.047(4) Uiso 1 1 d . . . . .
H86 H -0.0039 0.2841 0.3330 0.057 Uiso 1 1 calc R U . . .
O91 O 0.1004(4) 0.4612(4) 0.3847(6) 0.052(3) Uiso 1 1 d . . . . .
O92 O 0.1061(4) 0.4555(4) 0.5017(6) 0.055(3) Uiso 1 1 d . . . . .
N91 N 0.0826(4) 0.4530(4) 0.4460(8) 0.045(3) Uiso 1 1 d . . . . .
C91 C 0.0302(5) 0.4431(5) 0.4506(8) 0.032(3) Uiso 1 1 d . . . . .
C92 C 0.0038(6) 0.4358(5) 0.3874(8) 0.046(4) Uiso 1 1 d . . . . .
H92 H 0.0198 0.4363 0.3414 0.055 Uiso 1 1 calc R U . . .
C93 C -0.0450(6) 0.4279(6) 0.3911(9) 0.051(4) Uiso 1 1 d . . . . .
H93 H -0.0635 0.4237 0.3476 0.061 Uiso 1 1 calc R U . . .
C94 C -0.0675(6) 0.4259(5) 0.4581(10) 0.044(4) Uiso 1 1 d . . . . .
H94 H -0.1015 0.4193 0.4606 0.053 Uiso 1 1 calc R U . . .
C95 C -0.0411(6) 0.4336(6) 0.5230(10) 0.054(4) Uiso 1 1 d . . . . .
H95 H -0.0571 0.4341 0.5690 0.065 Uiso 1 1 calc R U . . .
C96 C 0.0085(6) 0.4404(6) 0.5181(9) 0.049(4) Uiso 1 1 d . . . . .
H96 H 0.0277 0.4433 0.5611 0.059 Uiso 1 1 calc R U . . .
O111 O 0.5384(4) 0.2231(4) 0.5380(6) 0.053(3) Uiso 1 1 d . . . . .
O112 O 0.5577(4) 0.2150(4) 0.4236(6) 0.059(3) Uiso 1 1 d . . . . .
N111 N 0.5275(6) 0.2154(6) 0.4744(8) 0.062(4) Uiso 1 1 d . . . . .
C111 C 0.4767(5) 0.2059(5) 0.4579(8) 0.036(4) Uiso 1 1 d . . . . .
C112 C 0.4412(6) 0.2100(6) 0.5101(9) 0.049(4) Uiso 1 1 d . . . . .
H112 H 0.4500 0.2175 0.5590 0.059 Uiso 1 1 calc R U . . .
C113 C 0.3933(6) 0.2033(6) 0.4927(9) 0.048(4) Uiso 1 1 d . . . . .
H113 H 0.3690 0.2063 0.5295 0.058 Uiso 1 1 calc R U . . .
C114 C 0.3796(7) 0.1921(6) 0.4221(9) 0.056(5) Uiso 1 1 d . . . . .
H114 H 0.3463 0.1868 0.4100 0.067 Uiso 1 1 calc R U . . .
C115 C 0.4160(6) 0.1885(6) 0.3686(10) 0.058(5) Uiso 1 1 d . . . . .
H115 H 0.4069 0.1812 0.3197 0.070 Uiso 1 1 calc R U . . .
C116 C 0.4633(6) 0.1952(6) 0.3845(9) 0.051(4) Uiso 1 1 d . . . . .
H116 H 0.4875 0.1928 0.3474 0.061 Uiso 1 1 calc R U . . .
O121 O 0.4436(7) 0.5980(7) 0.3368(10) 0.042(5) Uiso 0.5 1 d D . P A -1
O122 O 0.4411(8) 0.6057(7) 0.2181(11) 0.046(5) Uiso 0.5 1 d D . P A -1
N121 N 0.4407(9) 0.5811(7) 0.2746(11) 0.038(6) Uiso 0.5 1 d D . P A -1
C121 C 0.4387(6) 0.5298(4) 0.2667(10) 0.022(6) Uiso 0.5 1 d DG . P A -1
C122 C 0.4369(7) 0.5082(6) 0.1981(8) 0.031(7) Uiso 0.5 1 d G . P A -1
H122 H 0.4365 0.5279 0.1555 0.037 Uiso 0.5 1 calc R U P A -1
C123 C 0.4359(8) 0.4576(6) 0.1919(8) 0.044(8) Uiso 0.5 1 d G . P A -1
H123 H 0.4347 0.4428 0.1450 0.052 Uiso 0.5 1 calc R U P A -1
C124 C 0.4366(8) 0.4287(4) 0.2543(10) 0.033(8) Uiso 0.5 1 d G . P A -1
H124 H 0.4359 0.3941 0.2500 0.040 Uiso 0.5 1 calc R U P A -1
C125 C 0.4383(8) 0.4503(6) 0.3228(8) 0.037(7) Uiso 0.5 1 d G . P A -1
H125 H 0.4388 0.4306 0.3654 0.044 Uiso 0.5 1 calc R U P A -1
C126 C 0.4394(7) 0.5009(6) 0.3291(8) 0.036(8) Uiso 0.5 1 d G . P A -1
H126 H 0.4405 0.5157 0.3759 0.044 Uiso 0.5 1 calc R U P A -1
O131 O 0.1074(8) 0.0560(8) 0.7037(11) 0.059(7) Uiso 0.5 1 d D . P B -1
O132 O 0.1042(9) 0.0558(9) 0.5843(13) 0.072(7) Uiso 0.5 1 d D . P B -1
N131 N 0.0856(8) 0.0570(9) 0.6451(11) 0.033(6) Uiso 0.5 1 d D . P B -1
C131 C 0.0336(5) 0.0615(7) 0.6463(11) 0.037(7) Uiso 0.5 1 d DG . P B -1
C132 C 0.0088(6) 0.0637(8) 0.7124(9) 0.035(8) Uiso 0.5 1 d G . P B -1
H132 H 0.0265 0.0635 0.7571 0.042 Uiso 0.5 1 calc R U P B -1
C133 C -0.0419(6) 0.0662(8) 0.7132(9) 0.037(7) Uiso 0.5 1 d G . P B -1
H133 H -0.0589 0.0676 0.7584 0.045 Uiso 0.5 1 calc R U P B -1
C134 C -0.0678(5) 0.0665(9) 0.6479(12) 0.044(10) Uiso 0.5 1 d G . P B -1
H134 H -0.1024 0.0681 0.6485 0.053 Uiso 0.5 1 calc R U P B -1
C135 C -0.0429(7) 0.0643(9) 0.5818(9) 0.059(10) Uiso 0.5 1 d G . P B -1
H135 H -0.0606 0.0645 0.5372 0.070 Uiso 0.5 1 calc R U P B -1
C136 C 0.0078(7) 0.0618(8) 0.5810(8) 0.049(9) Uiso 0.5 1 d G . P B -1
H136 H 0.0247 0.0604 0.5359 0.059 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N22 1.998(10) 2_655 ?
Cu1 N22 1.998(10) . ?
Cu1 N21 2.003(10) . ?
Cu1 N21 2.003(10) 2_655 ?
N21 C1 1.389(16) . ?
N21 C4 1.397(16) . ?
N22 C9 1.365(16) . ?
N22 C6 1.374(16) . ?
C1 C2 1.397(19) . ?
C1 C10 1.401(17) 2_655 ?
C2 C3 1.342(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(17) . ?
C5 C6 1.368(18) . ?
C5 C54 1.527(18) . ?
C6 C7 1.454(19) . ?
C7 C8 1.356(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.452(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(18) . ?
C10 C1 1.401(17) 2_655 ?
C10 C104 1.481(18) . ?
O51 C51 1.419(16) . ?
O51 H51 0.8400 . ?
C51 C52 1.35(2) . ?
C51 C56 1.392(19) . ?
C52 C53 1.379(18) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(17) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(18) . ?
C55 C56 1.397(18) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O101 C101 1.361(15) . ?
O101 H101 0.8400 . ?
C101 C102 1.379(19) . ?
C101 C106 1.404(18) . ?
C102 C103 1.377(17) . ?
C102 H102 0.9500 . ?
C103 C104 1.388(17) . ?
C103 H103 0.9500 . ?
C104 C105 1.390(18) . ?
C105 C106 1.384(17) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
Cu2 N31 2.010(11) 3 ?
Cu2 N31 2.010(11) . ?
Cu2 N31 2.010(11) 4 ?
Cu2 N31 2.010(11) 2 ?
N31 C24 1.364(16) . ?
N31 C21 1.375(16) . ?
C21 C25 1.397(18) 4 ?
C21 C22 1.454(19) . ?
C22 C23 1.324(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.426(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.417(18) . ?
C25 C21 1.397(18) 3 ?
C25 C254 1.479(19) . ?
O251 C251 1.401(15) . ?
O251 H251 0.8400 . ?
C251 C252 1.370(19) . ?
C251 C256 1.41(2) . ?
C252 C253 1.394(19) . ?
C252 H252 0.9500 . ?
C253 C254 1.39(2) . ?
C253 H253 0.9500 . ?
C254 C255 1.39(2) . ?
C255 C256 1.422(18) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
Cu3 N41 1.998(10) 3_655 ?
Cu3 N41 1.998(10) . ?
Cu3 N41 1.998(10) 4_565 ?
Cu3 N41 1.998(10) 2_665 ?
N41 C34 1.364(15) . ?
N41 C31 1.409(16) . ?
C31 C35 1.384(18) 4_565 ?
C31 C32 1.428(18) . ?
C32 C33 1.351(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.437(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(18) . ?
C35 C31 1.384(18) 3_655 ?
C35 C354 1.504(18) . ?
O351 C351 1.360(16) . ?
O351 H351 0.8400 . ?
C351 C356 1.38(2) . ?
C351 C352 1.391(19) . ?
C352 C353 1.397(19) . ?
C352 H352 0.9500 . ?
C353 C354 1.43(2) . ?
C353 H353 0.9500 . ?
C354 C355 1.350(19) . ?
C355 C356 1.397(18) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
O61 N61 1.231(16) . ?
O62 N61 1.239(15) . ?
N61 C61 1.44(2) . ?
C61 C62 1.36(2) . ?
C61 C66 1.39(2) . ?
C62 C63 1.39(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.38(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.41(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.39(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
O71 N71 1.220(17) . ?
O72 N71 1.228(18) . ?
N71 C71 1.458(19) . ?
C71 C76 1.38(2) . ?
C71 C72 1.38(2) . ?
C72 C73 1.37(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.45(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.42(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.32(2) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
O81 N81 1.234(16) . ?
O82 N81 1.220(17) . ?
N81 C81 1.443(19) . ?
C81 C86 1.37(2) . ?
C81 C82 1.40(2) . ?
C82 C83 1.38(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.36(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.40(2) . ?
C84 H84 0.9500 . ?
C85 C86 1.38(2) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
O91 N91 1.244(15) . ?
O92 N91 1.209(15) . ?
N91 C91 1.464(16) . ?
C91 C96 1.37(2) . ?
C91 C92 1.38(2) . ?
C92 C93 1.36(2) . ?
C92 H92 0.9500 . ?
C93 C94 1.38(2) . ?
C93 H93 0.9500 . ?
C94 C95 1.41(2) . ?
C94 H94 0.9500 . ?
C95 C96 1.38(2) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
O111 N111 1.221(16) . ?
O112 N111 1.245(16) . ?
N111 C111 1.447(19) . ?
C111 C112 1.37(2) . ?
C111 C116 1.42(2) . ?
C112 C113 1.36(2) . ?
C112 H112 0.9500 . ?
C113 C114 1.38(2) . ?
C113 H113 0.9500 . ?
C114 C115 1.40(2) . ?
C114 H114 0.9500 . ?
C115 C116 1.34(2) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
O121 N121 1.233(19) . ?
O122 N121 1.234(18) . ?
N121 C121 1.41(2) . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C122 H122 0.9500 . ?
C123 C124 1.3900 . ?
C123 H123 0.9500 . ?
C124 C125 1.3900 . ?
C124 H124 0.9500 . ?
C125 C126 1.3900 . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
O131 N131 1.228(19) . ?
O132 N131 1.224(19) . ?
N131 C131 1.43(2) . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C132 C133 1.3900 . ?
C132 H132 0.9500 . ?
C133 C134 1.3900 . ?
C133 H133 0.9500 . ?
C134 C135 1.3900 . ?
C134 H134 0.9500 . ?
C135 C136 1.3900 . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N22 Cu1 N22 177.9(8) 2_655 . ?
N22 Cu1 N21 89.5(4) 2_655 . ?
N22 Cu1 N21 90.4(4) . . ?
N22 Cu1 N21 90.4(4) 2_655 2_655 ?
N22 Cu1 N21 89.5(4) . 2_655 ?
N21 Cu1 N21 178.4(8) . 2_655 ?
C1 N21 C4 104.7(10) . . ?
C1 N21 Cu1 128.3(8) . . ?
C4 N21 Cu1 126.9(9) . . ?
C9 N22 C6 106.8(10) . . ?
C9 N22 Cu1 127.1(9) . . ?
C6 N22 Cu1 126.2(9) . . ?
N21 C1 C2 110.4(11) . . ?
N21 C1 C10 124.5(11) . 2_655 ?
C2 C1 C10 125.0(11) . 2_655 ?
C3 C2 C1 107.3(12) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 108.6(12) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
N21 C4 C5 123.9(12) . . ?
N21 C4 C3 108.9(11) . . ?
C5 C4 C3 127.1(12) . . ?
C6 C5 C4 124.9(11) . . ?
C6 C5 C54 118.1(11) . . ?
C4 C5 C54 117.0(12) . . ?
C5 C6 N22 126.9(12) . . ?
C5 C6 C7 123.6(11) . . ?
N22 C6 C7 109.5(11) . . ?
C8 C7 C6 107.0(12) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 106.7(12) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
N22 C9 C10 127.0(11) . . ?
N22 C9 C8 110.1(11) . . ?
C10 C9 C8 122.6(12) . . ?
C9 C10 C1 123.1(11) . 2_655 ?
C9 C10 C104 118.9(11) . . ?
C1 C10 C104 118.0(11) 2_655 . ?
C51 O51 H51 109.5 . . ?
C52 C51 C56 122.5(12) . . ?
C52 C51 O51 118.4(13) . . ?
C56 C51 O51 119.0(14) . . ?
C51 C52 C53 119.0(12) . . ?
C51 C52 H52 120.5 . . ?
C53 C52 H52 120.5 . . ?
C52 C53 C54 120.8(13) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C55 119.7(13) . . ?
C53 C54 C5 119.0(12) . . ?
C55 C54 C5 121.3(12) . . ?
C54 C55 C56 120.0(14) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 117.9(13) . . ?
C51 C56 H56 121.0 . . ?
C55 C56 H56 121.0 . . ?
C101 O101 H101 109.5 . . ?
O101 C101 C102 119.4(12) . . ?
O101 C101 C106 121.4(12) . . ?
C102 C101 C106 119.2(12) . . ?
C103 C102 C101 120.7(12) . . ?
C103 C102 H102 119.7 . . ?
C101 C102 H102 119.7 . . ?
C102 C103 C104 121.2(12) . . ?
C102 C103 H103 119.4 . . ?
C104 C103 H103 119.4 . . ?
C103 C104 C105 118.0(12) . . ?
C103 C104 C10 121.2(12) . . ?
C105 C104 C10 120.7(12) . . ?
C106 C105 C104 121.5(13) . . ?
C106 C105 H105 119.3 . . ?
C104 C105 H105 119.3 . . ?
C105 C106 C101 119.4(12) . . ?
C105 C106 H106 120.3 . . ?
C101 C106 H106 120.3 . . ?
N31 Cu2 N31 89.999(5) 3 . ?
N31 Cu2 N31 179.5(8) 3 4 ?
N31 Cu2 N31 89.999(4) . 4 ?
N31 Cu2 N31 89.999(4) 3 2 ?
N31 Cu2 N31 179.5(8) . 2 ?
N31 Cu2 N31 89.999(5) 4 2 ?
C24 N31 C21 105.1(11) . . ?
C24 N31 Cu2 128.0(9) . . ?
C21 N31 Cu2 126.9(9) . . ?
N31 C21 C25 126.1(13) . 4 ?
N31 C21 C22 109.4(12) . . ?
C25 C21 C22 124.5(12) 4 . ?
C23 C22 C21 107.2(12) . . ?
C23 C22 H22 126.4 . . ?
C21 C22 H22 126.4 . . ?
C22 C23 C24 107.0(13) . . ?
C22 C23 H23 126.5 . . ?
C24 C23 H23 126.5 . . ?
N31 C24 C25 125.0(12) . . ?
N31 C24 C23 111.3(12) . . ?
C25 C24 C23 123.8(13) . . ?
C21 C25 C24 123.9(12) 3 . ?
C21 C25 C254 119.5(13) 3 . ?
C24 C25 C254 116.5(12) . . ?
C251 O251 H251 109.5 . . ?
C252 C251 O251 122.7(13) . . ?
C252 C251 C256 122.3(12) . . ?
O251 C251 C256 115.0(12) . . ?
C251 C252 C253 118.8(14) . . ?
C251 C252 H252 120.6 . . ?
C253 C252 H252 120.6 . . ?
C254 C253 C252 122.1(13) . . ?
C254 C253 H253 119.0 . . ?
C252 C253 H253 119.0 . . ?
C253 C254 C255 118.0(13) . . ?
C253 C254 C25 121.5(13) . . ?
C255 C254 C25 120.3(14) . . ?
C254 C255 C256 121.9(15) . . ?
C254 C255 H255 119.0 . . ?
C256 C255 H255 119.0 . . ?
C251 C256 C255 116.7(13) . . ?
C251 C256 H256 121.7 . . ?
C255 C256 H256 121.7 . . ?
N41 Cu3 N41 89.999(8) 3_655 . ?
N41 Cu3 N41 179.4(8) 3_655 4_565 ?
N41 Cu3 N41 89.999(6) . 4_565 ?
N41 Cu3 N41 89.999(6) 3_655 2_665 ?
N41 Cu3 N41 179.4(8) . 2_665 ?
N41 Cu3 N41 89.999(7) 4_565 2_665 ?
C34 N41 C31 105.6(10) . . ?
C34 N41 Cu3 128.1(8) . . ?
C31 N41 Cu3 126.3(8) . . ?
C35 C31 N41 125.9(12) 4_565 . ?
C35 C31 C32 125.2(12) 4_565 . ?
N41 C31 C32 108.8(11) . . ?
C33 C32 C31 108.2(12) . . ?
C33 C32 H32 125.9 . . ?
C31 C32 H32 125.9 . . ?
C32 C33 C34 106.6(12) . . ?
C32 C33 H33 126.7 . . ?
C34 C33 H33 126.7 . . ?
N41 C34 C35 125.8(11) . . ?
N41 C34 C33 110.7(11) . . ?
C35 C34 C33 123.4(12) . . ?
C31 C35 C34 123.8(12) 3_655 . ?
C31 C35 C354 116.9(12) 3_655 . ?
C34 C35 C354 119.1(11) . . ?
C351 O351 H351 109.5 . . ?
O351 C351 C356 122.8(13) . . ?
O351 C351 C352 117.6(12) . . ?
C356 C351 C352 119.6(13) . . ?
C351 C352 C353 120.1(13) . . ?
C351 C352 H352 119.9 . . ?
C353 C352 H352 119.9 . . ?
C352 C353 C354 119.0(13) . . ?
C352 C353 H353 120.5 . . ?
C354 C353 H353 120.5 . . ?
C355 C354 C353 119.9(11) . . ?
C355 C354 C35 122.9(13) . . ?
C353 C354 C35 117.1(13) . . ?
C354 C355 C356 120.6(13) . . ?
C354 C355 H355 119.7 . . ?
C356 C355 H355 119.7 . . ?
C351 C356 C355 120.6(14) . . ?
C351 C356 H356 119.7 . . ?
C355 C356 H356 119.7 . . ?
O61 N61 O62 120.8(14) . . ?
O61 N61 C61 120.2(14) . . ?
O62 N61 C61 119.0(14) . . ?
C62 C61 C66 123.0(15) . . ?
C62 C61 N61 119.0(15) . . ?
C66 C61 N61 118.0(15) . . ?
C61 C62 C63 118.2(18) . . ?
C61 C62 H62 120.9 . . ?
C63 C62 H62 120.9 . . ?
C64 C63 C62 121.4(19) . . ?
C64 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C63 C64 C65 119.4(17) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C66 C65 C64 119.7(17) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C61 C66 C65 118.3(16) . . ?
C61 C66 H66 120.8 . . ?
C65 C66 H66 120.8 . . ?
O71 N71 O72 122.8(15) . . ?
O71 N71 C71 119.6(15) . . ?
O72 N71 C71 117.5(15) . . ?
C76 C71 C72 121.7(15) . . ?
C76 C71 N71 118.7(16) . . ?
C72 C71 N71 119.5(16) . . ?
C73 C72 C71 118.8(19) . . ?
C73 C72 H72 120.6 . . ?
C71 C72 H72 120.6 . . ?
C72 C73 C74 120(2) . . ?
C72 C73 H73 120.2 . . ?
C74 C73 H73 120.2 . . ?
C75 C74 C73 118.3(18) . . ?
C75 C74 H74 120.9 . . ?
C73 C74 H74 120.9 . . ?
C76 C75 C74 119.8(19) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C75 C76 C71 121.6(18) . . ?
C75 C76 H76 119.2 . . ?
C71 C76 H76 119.2 . . ?
O82 N81 O81 124.1(16) . . ?
O82 N81 C81 121.2(15) . . ?
O81 N81 C81 114.6(15) . . ?
C86 C81 C82 120.8(15) . . ?
C86 C81 N81 122.3(15) . . ?
C82 C81 N81 116.5(15) . . ?
C83 C82 C81 117.9(18) . . ?
C83 C82 H82 121.0 . . ?
C81 C82 H82 121.0 . . ?
C84 C83 C82 122(2) . . ?
C84 C83 H83 118.9 . . ?
C82 C83 H83 118.9 . . ?
C83 C84 C85 118.7(18) . . ?
C83 C84 H84 120.7 . . ?
C85 C84 H84 120.7 . . ?
C86 C85 C84 120.1(17) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C81 C86 C85 119.7(16) . . ?
C81 C86 H86 120.2 . . ?
C85 C86 H86 120.2 . . ?
O92 N91 O91 122.9(12) . . ?
O92 N91 C91 118.9(13) . . ?
O91 N91 C91 118.0(12) . . ?
C96 C91 C92 121.5(14) . . ?
C96 C91 N91 119.1(13) . . ?
C92 C91 N91 119.4(13) . . ?
C93 C92 C91 119.8(15) . . ?
C93 C92 H92 120.1 . . ?
C91 C92 H92 120.1 . . ?
C92 C93 C94 119.6(16) . . ?
C92 C93 H93 120.2 . . ?
C94 C93 H93 120.2 . . ?
C93 C94 C95 121.1(15) . . ?
C93 C94 H94 119.4 . . ?
C95 C94 H94 119.4 . . ?
C96 C95 C94 118.3(16) . . ?
C96 C95 H95 120.9 . . ?
C94 C95 H95 120.9 . . ?
C91 C96 C95 119.5(15) . . ?
C91 C96 H96 120.2 . . ?
C95 C96 H96 120.2 . . ?
O111 N111 O112 123.5(15) . . ?
O111 N111 C111 117.7(14) . . ?
O112 N111 C111 118.8(13) . . ?
C112 C111 C116 119.6(14) . . ?
C112 C111 N111 121.5(14) . . ?
C116 C111 N111 118.8(14) . . ?
C113 C112 C111 120.6(16) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C112 C113 C114 120.7(17) . . ?
C112 C113 H113 119.7 . . ?
C114 C113 H113 119.7 . . ?
C113 C114 C115 118.6(17) . . ?
C113 C114 H114 120.7 . . ?
C115 C114 H114 120.7 . . ?
C116 C115 C114 121.8(18) . . ?
C116 C115 H115 119.1 . . ?
C114 C115 H115 119.1 . . ?
C115 C116 C111 118.8(16) . . ?
C115 C116 H116 120.6 . . ?
C111 C116 H116 120.6 . . ?
O121 N121 O122 125(2) . . ?
O121 N121 C121 118.1(19) . . ?
O122 N121 C121 117(2) . . ?
C122 C121 C126 120.0 . . ?
C122 C121 N121 121.2(14) . . ?
C126 C121 N121 118.8(14) . . ?
C121 C122 C123 120.0 . . ?
C121 C122 H122 120.0 . . ?
C123 C122 H122 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H126 120.0 . . ?
C121 C126 H126 120.0 . . ?
O132 N131 O131 126(2) . . ?
O132 N131 C131 116(2) . . ?
O131 N131 C131 118(2) . . ?
C132 C131 C136 120.0 . . ?
C132 C131 N131 120.4(16) . . ?
C136 C131 N131 119.6(15) . . ?
C133 C132 C131 120.0 . . ?
C133 C132 H132 120.0 . . ?
C131 C132 H132 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H133 120.0 . . ?
C132 C133 H133 120.0 . . ?
C133 C134 C135 120.0 . . ?
C133 C134 H134 120.0 . . ?
C135 C134 H134 120.0 . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H135 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H136 120.0 . . ?
C131 C136 H136 120.0 . . ?

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
O51 H51 O101 0.84 1.85 2.686(11) 175 4_565
O101 H101 O351 0.84 1.87 2.700(14) 170 3_655
O251 H251 O51 0.84 1.86 2.698(14) 172 8_554
O351 H351 O251 0.84 1.86 2.673(10) 162 .

_refine_diff_density_max         1.403
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.087

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Tetrahydrofuran/nitrobenzene'
_database_code_depnum_ccdc_archive 'CCDC 1024150'
