# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182

_publ_section_title              
;A Biporous Co-ordination Framework with High H2
Storage Density
;
_publ_contact_author_name        'Prof. M. Schroder'
loop_
_publ_author_name
M.Schroder
A.Blake
N.Champness
P.Hubberstey
'Junhua Jia'
;
Xiang Lin
;
C.Wilson
'Wenbin Yang'
_publ_contact_author_email       M.SCHRODER@NOTTINGHAM.AC.UK

# Attachment 'Revised CUPCCN.CIF'

data_cupccn
_database_code_depnum_ccdc_archive 'CCDC 656790'

_refine_special_details          
;
Disorder of the cyano groups was modelled by allowing two alternative
positions for each C or N atom. The final refined occupancies were:
C13/N2 0.647(8) and C13'/N2' 0.353(8);
C14/N3 0.545(7) and C14'/N3' 0.455(7).

The methanol and 1,4-dioxane solvent molecules were found to be half-
occupied.

The following distance restraints were applied to the disordered cyano groups:
DFIX 1.14 0.01 C13 N2 C13' N2' C14 N3 C14' N3'
DFIX 1.45 0.01 C13 C12 C13' C12 C14 C9 C14' C9
DFIX 2.59 0.02 C12 N2 C12 N2' C9 N3 C9 N3'

The following distance restraints were applied to the dioxane molecules:
DFIX 1.45 0.01 O7 C26 O7 C29 O8 C27 O8 C28
DFIX 1.55 0.01 C26 C27 C28 C29
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H12 Cu1 N6 O5, 0.5(C H4 O), 0.5(C4 H8 O2)'
_chemical_formula_sum            'C26.50 H18 Cu N6 O6.50'
_chemical_formula_weight         588.01

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   12.2342(11)
_cell_length_b                   25.093(2)
_cell_length_c                   19.6064(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.225(2)
_cell_angle_gamma                90.00
_cell_volume                     5834.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2357
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      22.55

_exptl_crystal_description       tablet
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15057
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.083
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         25.03
_reflns_number_total             5275
_reflns_number_gt                3484
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
'enCIFer (Allen et al, 2004); PLATON (Spek, 2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.140P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   
;
C-H on ligand and 1,4-dioxane placed geometrically;
H atoms on methanol found from difference Fourier synthesis
;
_refine_ls_hydrogen_treatment    'riding model; rigid rotor'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5127
_refine_ls_number_parameters     353
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.113
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.235
_refine_ls_wR_factor_gt          0.215
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.58123(5) 0.72198(2) 0.96223(3) 0.02786(16) Uani 1 1 d . . .
O1 O 0.9123(3) 0.29103(12) 0.58424(17) 0.0336(8) Uani 1 1 d . . .
O2 O 0.7260(3) 0.29649(13) 0.55085(17) 0.0344(8) Uani 1 1 d . . .
C1 C 0.8193(4) 0.31517(18) 0.5782(2) 0.0274(11) Uani 1 1 d . . .
C2 C 0.8276(4) 0.37153(19) 0.6066(2) 0.0293(11) Uani 1 1 d . . .
C3 C 0.9324(5) 0.3969(2) 0.6290(3) 0.0459(15) Uani 1 1 d . . .
H3A H 0.9997 0.3783 0.6281 0.055 Uiso 1 1 calc R . .
C4 C 0.9371(5) 0.4489(2) 0.6524(3) 0.0494(16) Uani 1 1 d . . .
H4A H 1.0083 0.4658 0.6684 0.059 Uiso 1 1 calc R . .
C5 C 0.8398(4) 0.47683(19) 0.6530(3) 0.0339(12) Uani 1 1 d . . .
C6 C 0.7359(4) 0.4516(2) 0.6318(2) 0.0370(13) Uani 1 1 d . . .
H6A H 0.6687 0.4699 0.6336 0.044 Uiso 1 1 calc RD . .
C7 C 0.7310(4) 0.3990(2) 0.6076(3) 0.0341(12) Uani 1 1 d . . .
H7A H 0.6599 0.3821 0.5917 0.041 Uiso 1 1 calc R . .
N1 N 0.8427(3) 0.64311(15) 0.70702(19) 0.0287(9) Uani 1 1 d . . .
C8 C 0.8433(4) 0.5342(2) 0.6739(3) 0.0344(12) Uani 1 1 d . A .
C9 C 0.7957(4) 0.55300(18) 0.7266(2) 0.0403(13) Uani 1 1 d D . .
C10 C 0.7966(4) 0.6074(2) 0.7415(2) 0.0324(12) Uani 1 1 d . B .
C11 C 0.8860(4) 0.62614(19) 0.6546(2) 0.0294(11) Uani 1 1 d . A .
C12 C 0.8916(4) 0.5719(2) 0.6390(2) 0.0385(13) Uani 1 1 d D . .
C13 C 0.9646(6) 0.5551(3) 0.5951(4) 0.039(2) Uiso 0.647(8) 1 d PD A 1
N2 N 1.0164(6) 0.5459(4) 0.5557(4) 0.064(3) Uiso 0.647(8) 1 d PD A 1
C13' C 0.9160(9) 0.5614(5) 0.5707(4) 0.025(3) Uiso 0.353(8) 1 d PD A -2
N2' N 0.9460(12) 0.5527(7) 0.5213(5) 0.069(5) Uiso 0.353(8) 1 d PD A -2
C14 C 0.7657(6) 0.5126(3) 0.7720(4) 0.0218(19) Uiso 0.544(7) 1 d PD B 1
N3 N 0.7382(7) 0.4817(3) 0.8067(4) 0.051(3) Uiso 0.544(7) 1 d PD B 1
C14' C 0.7113(7) 0.5220(4) 0.7511(5) 0.033(3) Uiso 0.456(7) 1 d PD B -2
N3' N 0.6497(9) 0.4977(5) 0.7734(7) 0.078(4) Uiso 0.456(7) 1 d PD B -2
N4 N 0.6465(3) 0.68281(15) 0.89227(19) 0.0293(9) Uani 1 1 d . B .
C15 C 0.7429(4) 0.63162(19) 0.7957(2) 0.0327(12) Uani 1 1 d . . .
C16 C 0.6804(4) 0.6775(2) 0.7771(3) 0.0367(13) Uani 1 1 d . B .
H16A H 0.6694 0.6917 0.7310 0.044 Uiso 1 1 calc R . .
C17 C 0.6333(5) 0.7029(2) 0.8264(3) 0.0385(13) Uani 1 1 d . . .
H17A H 0.5914 0.7348 0.8137 0.046 Uiso 1 1 calc R B .
C18 C 0.7050(4) 0.63767(19) 0.9085(3) 0.0341(12) Uani 1 1 d . . .
H18A H 0.7143 0.6233 0.9544 0.041 Uiso 1 1 calc R B .
C19 C 0.7521(5) 0.61112(19) 0.8616(3) 0.0393(13) Uani 1 1 d . B .
H19A H 0.7911 0.5785 0.8749 0.047 Uiso 1 1 calc R . .
N5 N 1.0094(3) 0.73824(16) 0.5285(2) 0.0319(10) Uani 1 1 d . . .
C20 C 0.9266(4) 0.6677(2) 0.6127(2) 0.0327(12) Uani 1 1 d . . .
C21 C 1.0075(4) 0.7043(2) 0.6421(3) 0.0347(12) Uani 1 1 d . A .
H21A H 1.0370 0.7060 0.6916 0.042 Uiso 1 1 calc R . .
C22 C 1.0452(4) 0.7389(2) 0.5972(2) 0.0347(12) Uani 1 1 d . . .
H22A H 1.1005 0.7646 0.6177 0.042 Uiso 1 1 calc RD A .
C23 C 0.9273(5) 0.7039(3) 0.5006(3) 0.0554(17) Uani 1 1 d . . .
H23A H 0.8976 0.7042 0.4511 0.067 Uiso 1 1 calc R A .
C24 C 0.8836(5) 0.6683(3) 0.5399(3) 0.0557(17) Uani 1 1 d . A .
H24A H 0.8250 0.6446 0.5180 0.067 Uiso 1 1 calc R . .
O3 O 0.5111(3) 0.65241(13) 0.98411(17) 0.0343(9) Uani 1 1 d . . .
O4 O 0.3552(4) 0.60978(18) 0.9384(3) 0.0717(15) Uani 1 1 d . . .
O5 O 0.3870(3) 0.68789(16) 0.8982(2) 0.0511(11) Uani 1 1 d . . .
N6 N 0.4147(4) 0.64998(18) 0.9390(2) 0.0425(12) Uani 1 1 d . . .
O7 O 1.2787(7) 0.8554(4) 0.8635(6) 0.100 Uiso 0.50 1 d PD . .
O8 O 1.0911(7) 0.8093(4) 0.7661(6) 0.100 Uiso 0.50 1 d PD . .
C25 C 0.4681(8) 0.4653(7) 0.5396(6) 0.093(5) Uiso 0.50 1 d P . .
H25A H 0.4250 0.4459 0.4983 0.139 Uiso 0.50 1 calc PRD . .
H25B H 0.4905 0.4406 0.5794 0.139 Uiso 0.50 1 calc PRD . .
H25C H 0.5356 0.4808 0.5291 0.139 Uiso 0.50 1 calc PRD . .
O6 O 0.3992(11) 0.5071(5) 0.5573(7) 0.103(4) Uiso 0.50 1 d P . .
H6 H 0.3309 0.4984 0.5439 0.154 Uiso 0.50 1 calc PR . .
C26 C 1.2847(12) 0.8056(5) 0.8261(6) 0.100 Uiso 0.50 1 d PD . .
H26A H 1.2665 0.7753 0.8537 0.120 Uiso 0.50 1 calc PR . .
H26B H 1.3622 0.8005 0.8204 0.120 Uiso 0.50 1 calc PR . .
C27 C 1.2026(7) 0.8069(7) 0.7547(4) 0.084(5) Uiso 0.50 1 d PD . .
H27A H 1.2167 0.8385 0.7279 0.100 Uiso 0.50 1 calc PR . .
H27B H 1.2110 0.7745 0.7276 0.100 Uiso 0.50 1 calc PRD . .
C28 C 1.0754(12) 0.8589(5) 0.8014(6) 0.100 Uiso 0.50 1 d PD . .
H28A H 0.9983 0.8608 0.8088 0.120 Uiso 0.50 1 calc PR . .
H28B H 1.0870 0.8900 0.7729 0.120 Uiso 0.50 1 calc PR . .
C29 C 1.1649(8) 0.8583(9) 0.8731(7) 0.116(7) Uiso 0.50 1 d PD . .
H29C H 1.1570 0.8911 0.8997 0.139 Uiso 0.50 1 calc PR . .
H29A H 1.1511 0.8273 0.9010 0.139 Uiso 0.50 1 calc PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0410(3) 0.0225(3) 0.0244(3) 0.0000(2) 0.0162(2) 0.0038(3)
O1 0.0463(19) 0.0217(17) 0.0372(18) -0.0036(14) 0.0186(15) -0.0033(15)
O2 0.0431(19) 0.0284(18) 0.0330(17) -0.0100(15) 0.0121(15) -0.0110(15)
C1 0.044(3) 0.023(2) 0.019(2) 0.0017(18) 0.0169(19) -0.003(2)
C2 0.043(3) 0.026(2) 0.022(2) -0.0024(18) 0.014(2) -0.004(2)
C3 0.039(3) 0.030(3) 0.069(4) -0.016(3) 0.015(3) 0.000(2)
C4 0.038(3) 0.038(3) 0.073(4) -0.018(3) 0.015(3) -0.012(3)
C5 0.046(3) 0.025(3) 0.034(3) -0.007(2) 0.016(2) -0.008(2)
C6 0.040(3) 0.035(3) 0.043(3) -0.014(2) 0.023(2) -0.006(2)
C7 0.034(3) 0.033(3) 0.037(3) -0.012(2) 0.014(2) -0.011(2)
N1 0.037(2) 0.026(2) 0.0268(19) 0.0001(16) 0.0160(17) -0.0073(17)
C8 0.039(3) 0.032(3) 0.035(3) -0.007(2) 0.015(2) -0.007(2)
C9 0.068(3) 0.025(3) 0.036(3) -0.006(2) 0.029(2) -0.011(2)
C10 0.041(3) 0.033(3) 0.028(2) -0.005(2) 0.017(2) -0.004(2)
C11 0.034(2) 0.029(3) 0.029(2) -0.003(2) 0.015(2) -0.003(2)
C12 0.049(3) 0.029(3) 0.047(3) -0.009(2) 0.031(2) -0.009(2)
N4 0.044(2) 0.024(2) 0.0254(19) -0.0047(16) 0.0189(17) -0.0038(18)
C15 0.046(3) 0.027(3) 0.030(2) -0.009(2) 0.020(2) -0.011(2)
C16 0.055(3) 0.036(3) 0.022(2) -0.001(2) 0.016(2) 0.001(2)
C17 0.056(3) 0.032(3) 0.031(3) 0.003(2) 0.016(2) 0.004(2)
C18 0.057(3) 0.020(2) 0.031(2) 0.0030(19) 0.021(2) 0.001(2)
C19 0.070(3) 0.017(2) 0.041(3) 0.002(2) 0.034(2) 0.002(2)
N5 0.040(2) 0.029(2) 0.030(2) 0.0021(17) 0.0155(18) -0.0078(18)
C20 0.043(3) 0.031(3) 0.031(2) -0.005(2) 0.022(2) -0.006(2)
C21 0.050(3) 0.030(3) 0.029(2) 0.002(2) 0.019(2) -0.004(2)
C22 0.049(3) 0.028(3) 0.030(2) -0.002(2) 0.015(2) -0.014(2)
C23 0.067(4) 0.074(4) 0.026(3) -0.004(3) 0.012(3) -0.031(3)
C24 0.068(4) 0.063(4) 0.043(3) -0.007(3) 0.026(3) -0.037(3)
O3 0.0392(19) 0.0339(19) 0.0308(17) 0.0079(15) 0.0102(15) -0.0015(15)
O4 0.056(3) 0.052(3) 0.103(4) 0.001(3) 0.010(3) -0.017(2)
O5 0.057(2) 0.050(2) 0.039(2) 0.0014(19) -0.0020(19) 0.003(2)
N6 0.049(3) 0.037(3) 0.044(3) -0.002(2) 0.016(2) -0.001(2)

_geom_special_details            
;
;

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 O1 1.968(3) 4_656 ?
Cu1 O2 2.204(3) 6_566 ?
Cu1 O3 2.037(3) . ?
Cu1 N4 2.006(4) . ?
Cu1 N5 2.005(4) 8_466 ?
O1 C1 1.269(6) . ?
O1 Cu1 1.968(3) 4_646 ?
O2 C1 1.228(6) . ?
O2 Cu1 2.204(3) 6_565 ?
C1 C2 1.514(7) . ?
C2 C7 1.372(7) . ?
C2 C3 1.401(7) . ?
C3 C4 1.381(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.390(7) . ?
C5 C8 1.493(7) . ?
C6 C7 1.398(7) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
N1 C10 1.327(6) . ?
N1 C11 1.336(6) . ?
C8 C12 1.383(7) . ?
C8 C9 1.389(7) . ?
C9 C10 1.396(7) . ?
C9 C14 1.454(6) . ?
C9 C14' 1.464(7) . ?
C10 C15 1.507(7) . ?
C11 C12 1.399(7) . ?
C11 C20 1.486(7) . ?
C12 C13 1.448(7) . ?
C12 C13' 1.466(7) . ?
C13 N2 1.136(7) . ?
C13' N2' 1.139(8) . ?
C14 N3 1.135(7) . ?
C14' N3' 1.137(8) . ?
N4 C18 1.336(6) . ?
N4 C17 1.359(6) . ?
C15 C19 1.370(7) . ?
C15 C16 1.382(7) . ?
C16 C17 1.395(7) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.371(7) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
N5 C22 1.309(6) . ?
N5 C23 1.334(7) . ?
N5 Cu1 2.005(4) 8_565 ?
C20 C21 1.370(7) . ?
C20 C24 1.394(7) . ?
C21 C22 1.394(7) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.371(8) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
O3 N6 1.290(5) . ?
O4 N6 1.242(6) . ?
O5 N6 1.235(6) . ?
O7 C29 1.453(9) . ?
O7 C26 1.459(9) . ?
O8 C27 1.437(9) . ?
O8 C28 1.460(9) . ?
C25 O6 1.440(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O6 H6 0.8400 . ?
C26 C27 1.509(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.555(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29A 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N5 86.31(15) 4_656 8_466 ?
O1 Cu1 N4 92.67(15) 4_656 . ?
N5 Cu1 N4 177.28(16) 8_466 . ?
O1 Cu1 O3 156.77(14) 4_656 . ?
N5 Cu1 O3 90.90(16) 8_466 . ?
N4 Cu1 O3 89.04(15) . . ?
O1 Cu1 O2 115.71(14) 4_656 6_566 ?
N5 Cu1 O2 89.37(15) 8_466 6_566 ?
N4 Cu1 O2 93.34(14) . 6_566 ?
O3 Cu1 O2 87.28(13) . 6_566 ?
C1 O1 Cu1 120.9(3) . 4_646 ?
C1 O2 Cu1 154.8(3) . 6_565 ?
O2 C1 O1 125.1(4) . . ?
O2 C1 C2 119.2(4) . . ?
O1 C1 C2 115.7(4) . . ?
C7 C2 C3 119.5(5) . . ?
C7 C2 C1 119.6(4) . . ?
C3 C2 C1 120.8(5) . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C4 C5 C6 119.5(5) . . ?
C4 C5 C8 121.6(5) . . ?
C6 C5 C8 118.9(5) . . ?
C5 C6 C7 119.4(5) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C2 C7 C6 120.9(5) . . ?
C2 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C10 N1 C11 118.3(4) . . ?
C12 C8 C9 116.3(4) . . ?
C12 C8 C5 120.8(5) . . ?
C9 C8 C5 122.9(5) . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 C14 115.6(5) . . ?
C10 C9 C14 123.1(5) . . ?
C8 C9 C14' 121.5(6) . . ?
C10 C9 C14' 115.0(6) . . ?
N1 C10 C9 122.4(4) . . ?
N1 C10 C15 113.6(4) . . ?
C9 C10 C15 123.9(4) . . ?
N1 C11 C12 121.8(4) . . ?
N1 C11 C20 116.8(4) . . ?
C12 C11 C20 121.3(4) . . ?
C8 C12 C11 120.6(4) . . ?
C8 C12 C13 119.6(5) . . ?
C11 C12 C13 119.0(5) . . ?
C8 C12 C13' 122.3(6) . . ?
C11 C12 C13' 114.0(6) . . ?
N2 C13 C12 172.6(9) . . ?
N2' C13' C12 173.2(12) . . ?
N3 C14 C9 177.4(9) . . ?
N3' C14' C9 176.4(11) . . ?
C18 N4 C17 118.2(4) . . ?
C18 N4 Cu1 122.2(3) . . ?
C17 N4 Cu1 119.6(3) . . ?
C19 C15 C16 118.3(5) . . ?
C19 C15 C10 124.4(5) . . ?
C16 C15 C10 117.3(4) . . ?
C15 C16 C17 119.6(5) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
N4 C17 C16 121.1(5) . . ?
N4 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
N4 C18 C19 122.8(5) . . ?
N4 C18 H18A 118.6 . . ?
C19 C18 H18A 118.6 . . ?
C15 C19 C18 119.9(5) . . ?
C15 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C22 N5 C23 117.2(4) . . ?
C22 N5 Cu1 124.8(3) . 8_565 ?
C23 N5 Cu1 117.5(3) . 8_565 ?
C21 C20 C24 118.4(5) . . ?
C21 C20 C11 122.8(4) . . ?
C24 C20 C11 118.7(5) . . ?
C20 C21 C22 118.0(4) . . ?
C20 C21 H21A 121.0 . . ?
C22 C21 H21A 121.0 . . ?
N5 C22 C21 124.2(5) . . ?
N5 C22 H22A 117.9 . . ?
C21 C22 H22A 117.9 . . ?
N5 C23 C24 123.3(5) . . ?
N5 C23 H23A 118.3 . . ?
C24 C23 H23A 118.3 . . ?
C23 C24 C20 118.8(5) . . ?
C23 C24 H24A 120.6 . . ?
C20 C24 H24A 120.6 . . ?
N6 O3 Cu1 104.9(3) . . ?
O5 N6 O4 123.6(5) . . ?
O5 N6 O3 117.8(4) . . ?
O4 N6 O3 118.6(4) . . ?
C29 O7 C26 106.1(12) . . ?
C27 O8 C28 110.5(11) . . ?
O6 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25 O6 H6 109.5 . . ?
O7 C26 C27 110.1(11) . . ?
O7 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
O7 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
O8 C27 C26 107.3(10) . . ?
O8 C27 H27A 110.2 . . ?
C26 C27 H27A 110.2 . . ?
O8 C27 H27B 110.2 . . ?
C26 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
O8 C28 C29 105.9(12) . . ?
O8 C28 H28A 110.6 . . ?
C29 C28 H28A 110.6 . . ?
O8 C28 H28B 110.6 . . ?
C29 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?
O7 C29 C28 111.6(11) . . ?
O7 C29 H29C 109.3 . . ?
C28 C29 H29C 109.3 . . ?
O7 C29 H29A 109.3 . . ?
C28 C29 H29A 109.3 . . ?
H29C C29 H29A 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.992

_refine_diff_density_max         1.15
_refine_diff_density_min         -0.82
_refine_diff_density_rms         0.12

#===END of CIF