# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Hongjie Zhang'
_publ_contact_author_email       HONGJIE@CIAC.JL.CN

_publ_section_title              
;
Three-dimensional metal-organic framework with two
kinds of channels and high carbon dioxide uptake
;
loop_
_publ_author_name
'Hongjie Zhang'
'Huadong Guo'
'Zhiyong Guo'
'Guanghua Li'
'Zhenjun Si'
;
Jiangbo Yu
;

# Attachment 'CIF1.cif'

data_sad
_database_code_depnum_ccdc_archive 'CCDC 721250'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C61 H59 Cu3 N7 O19 S3'
_chemical_formula_sum            'C61 H59 Cu3 N7 O19 S3'
_chemical_formula_weight         1480.95

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/a
_symmetry_space_group_name_Hall  -I4ad

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   29.3618(6)
_cell_length_b                   29.3618(6)
_cell_length_c                   37.1534(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     32030.5(15)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    15733
_cell_measurement_theta_min      1.39
_cell_measurement_theta_max      26.05

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12176
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7384
_exptl_absorpt_correction_T_max  0.7957
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            89662
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         26.05
_reflns_number_total             15773
_reflns_number_gt                8900
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
To keep anisotropic thermal parameters of some atoms within
reasonable limits the displacement components were restrained
using ISOR shelxl instruction.
To keep anisotropic thermal parameters of some coplanar or conjoint atoms
within the same level were restrained using EADP shelxl instruction.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1672P)²+0.0000P] 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_number_reflns         15773
_refine_ls_number_parameters     577
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0938
_refine_ls_wR_factor_ref         0.2743
_refine_ls_wR_factor_gt          0.2542
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.719616(19) 0.50611(2) 0.103152(16) 0.0415(2) Uani 1 1 d . . .
Cu2 Cu 0.78884(2) 0.50160(2) 0.149316(18) 0.0475(2) Uani 1 1 d . . .
Cu3 Cu 0.53707(2) 0.72299(3) 0.372156(19) 0.0618(3) Uani 1 1 d . . .
O1 O 0.68342(11) 0.51394(13) 0.14740(9) 0.0518(9) Uani 1 1 d . . .
O2 O 0.74162(12) 0.51413(13) 0.18608(10) 0.0551(9) Uani 1 1 d . . .
O3 O 0.50005(15) 0.68972(16) 0.33642(13) 0.0800(13) Uani 1 1 d . . .
O4 O 0.44171(15) 0.73834(17) 0.33317(14) 0.0875(15) Uani 1 1 d . . .
O5 O 0.32105(12) 0.51492(14) 0.14488(11) 0.0624(11) Uani 1 1 d . . .
O6 O 0.31738(14) 0.45511(14) 0.10742(11) 0.0642(11) Uani 1 1 d . . .
O7 O 0.82450(12) 0.49163(15) 0.10495(11) 0.0624(11) Uani 1 1 d . . .
O8 O 0.76575(13) 0.49757(15) 0.06623(11) 0.0690(11) Uani 1 1 d . . .
O9 O 0.99483(19) 0.30979(18) -0.08954(14) 0.0985(16) Uani 1 1 d U . .
O10 O 1.05966(18) 0.27128(19) -0.09495(14) 0.0972(16) Uani 1 1 d U . .
O11 O 1.18675(12) 0.47823(13) 0.10104(10) 0.0578(10) Uani 1 1 d . . .
O12 O 1.18972(12) 0.53463(14) 0.14146(10) 0.0584(10) Uani 1 1 d . . .
O13 O 0.66414(17) 0.51096(18) 0.06605(14) 0.0937(10) Uani 1 1 d . . .
O14 O 0.84427(18) 0.49409(17) 0.18601(14) 0.0937(10) Uani 1 1 d U . .
N1 N 0.52536(16) 0.52056(19) 0.19571(13) 0.0689(14) Uani 1 1 d . . .
N2 N 0.51896(17) 0.5781(2) 0.23966(14) 0.0777(16) Uani 1 1 d . . .
N3 N 0.45583(17) 0.5584(2) 0.20513(17) 0.0825(17) Uani 1 1 d . . .
N4 N 0.97986(15) 0.4778(2) 0.05286(14) 0.0715(15) Uani 1 1 d . . .
N5 N 0.98388(17) 0.4289(2) 0.00178(16) 0.092(2) Uani 1 1 d . . .
N6 N 1.0513(2) 0.4490(2) 0.03413(17) 0.0861(17) Uani 1 1 d U . .
N7 N 0.59901(18) 0.68365(18) 0.37348(14) 0.0657(14) Uani 1 1 d . . .
C1 C 0.54349(19) 0.5472(2) 0.22131(18) 0.0684(17) Uani 1 1 d . . .
C2 C 0.4768(2) 0.5833(3) 0.2298(2) 0.079(2) Uani 1 1 d . . .
C3 C 0.4815(2) 0.5272(2) 0.18948(17) 0.0699(17) Uani 1 1 d . . .
C4 C 0.5926(2) 0.5443(2) 0.22908(19) 0.0786(7) Uani 1 1 d . . .
C5 C 0.6224(2) 0.5312(2) 0.20163(19) 0.0786(7) Uani 1 1 d . . .
H5 H 0.6110 0.5232 0.1791 0.110 Uiso 1 1 calc . . .
C6 C 0.6688(2) 0.5300(2) 0.20784(19) 0.0786(7) Uani 1 1 d . . .
C7 C 0.6849(2) 0.5415(2) 0.24243(19) 0.0786(7) Uani 1 1 d . . .
H7 H 0.7159 0.5397 0.2474 0.110 Uiso 1 1 calc . . .
C8 C 0.6554(2) 0.5554(2) 0.26879(19) 0.0786(7) Uani 1 1 d . . .
H8 H 0.6663 0.5636 0.2914 0.110 Uiso 1 1 calc . . .
C9 C 0.6100(2) 0.5571(2) 0.26162(18) 0.0786(7) Uani 1 1 d . . .
H9 H 0.5902 0.5674 0.2794 0.110 Uiso 1 1 calc . . .
C10 C 0.70107(17) 0.51792(15) 0.17821(14) 0.0418(11) Uani 1 1 d . . .
C11 C 0.4499(3) 0.6201(3) 0.2479(2) 0.093(2) Uani 1 1 d U . .
C12 C 0.4674(2) 0.6427(2) 0.2768(2) 0.080(2) Uani 1 1 d . . .
H12 H 0.4957 0.6345 0.2859 0.110 Uiso 1 1 calc . . .
C13 C 0.4434(3) 0.6772(3) 0.2924(2) 0.084(2) Uani 1 1 d U . .
C14 C 0.4014(2) 0.6915(2) 0.27743(18) 0.0786(7) Uani 1 1 d . . .
H14 H 0.3859 0.7161 0.2873 0.110 Uiso 1 1 calc . . .
C15 C 0.3843(2) 0.6697(2) 0.24936(19) 0.0786(7) Uani 1 1 d . . .
H15 H 0.3556 0.6774 0.2408 0.110 Uiso 1 1 calc . . .
C16 C 0.4089(2) 0.6355(2) 0.23268(19) 0.0786(7) Uani 1 1 d . . .
H16 H 0.3983 0.6228 0.2113 0.110 Uiso 1 1 calc . . .
C17 C 0.4632(2) 0.7035(2) 0.32366(18) 0.0708(18) Uani 1 1 d . . .
C18 C 0.4586(2) 0.4973(2) 0.16237(17) 0.0699(17) Uani 1 1 d . . .
C19 C 0.4128(2) 0.5024(2) 0.15690(16) 0.0622(16) Uani 1 1 d . . .
H19 H 0.3973 0.5249 0.1696 0.110 Uiso 1 1 calc . . .
C20 C 0.3886(2) 0.4748(2) 0.13273(18) 0.0668(17) Uani 1 1 d . . .
C21 C 0.4121(3) 0.4422(3) 0.1139(2) 0.084(2) Uani 1 1 d U . .
H21 H 0.3967 0.4235 0.0978 0.110 Uiso 1 1 calc . . .
C22 C 0.4596(4) 0.4367(3) 0.1189(2) 0.111(3) Uani 1 1 d U . .
H22 H 0.4755 0.4152 0.1054 0.110 Uiso 1 1 calc . . .
C23 C 0.4819(2) 0.4633(3) 0.1437(2) 0.104(3) Uani 1 1 d . . .
H23 H 0.5127 0.4586 0.1480 0.110 Uiso 1 1 calc . . .
C24 C 0.3386(2) 0.4821(2) 0.12760(17) 0.0593(15) Uani 1 1 d . . .
C25 C 0.96130(19) 0.4551(2) 0.02631(17) 0.0664(17) Uani 1 1 d . . .
C26 C 1.0295(3) 0.4291(3) 0.0070(2) 0.088(2) Uani 1 1 d U . .
C27 C 1.0246(2) 0.4733(2) 0.05620(18) 0.0737(19) Uani 1 1 d . . .
C28 C 0.9114(3) 0.4578(3) 0.0205(2) 0.0902(6) Uani 1 1 d . . .
C29 C 0.8848(3) 0.4733(3) 0.0488(2) 0.0902(6) Uani 1 1 d . . .
H29 H 0.8978 0.4797 0.0711 0.110 Uiso 1 1 calc . . .
C30 C 0.8369(3) 0.4795(3) 0.0431(2) 0.0902(6) Uani 1 1 d . . .
C31 C 0.8191(3) 0.4710(3) 0.0091(2) 0.0902(6) Uani 1 1 d . . .
H31 H 0.7881 0.4750 0.0052 0.110 Uiso 1 1 calc . . .
C32 C 0.8464(3) 0.4567(3) -0.0191(2) 0.0902(6) Uani 1 1 d . . .
H32 H 0.8339 0.4520 -0.0418 0.110 Uiso 1 1 calc . . .
C33 C 0.8940(3) 0.4492(3) -0.0130(2) 0.0902(6) Uani 1 1 d . . .
H33 H 0.9127 0.4388 -0.0314 0.110 Uiso 1 1 calc . . .
C34 C 0.80719(18) 0.48976(19) 0.07350(17) 0.0562(14) Uani 1 1 d . . .
C35 C 1.0559(3) 0.4013(3) -0.0173(2) 0.0902(6) Uani 1 1 d . . .
C36 C 1.0354(3) 0.3675(3) -0.0391(2) 0.0902(6) Uani 1 1 d . . .
H36 H 1.0040 0.3639 -0.0377 0.110 Uiso 1 1 calc . . .
C37 C 1.0589(3) 0.3401(3) -0.0620(2) 0.0902(6) Uani 1 1 d . . .
C38 C 1.1089(3) 0.3468(3) -0.0638(2) 0.0902(6) Uani 1 1 d . . .
H38 H 1.1265 0.3269 -0.0774 0.110 Uiso 1 1 calc . . .
C39 C 1.1300(3) 0.3827(3) -0.0452(2) 0.0902(6) Uani 1 1 d . . .
H39 H 1.1607 0.3890 -0.0489 0.110 Uiso 1 1 calc . . .
C40 C 1.1045(3) 0.4090(3) -0.0209(2) 0.0902(6) Uani 1 1 d . . .
H40 H 1.1187 0.4313 -0.0072 0.110 Uiso 1 1 calc . . .
C41 C 1.0372(3) 0.3042(3) -0.0835(2) 0.0902(6) Uani 1 1 d U . .
C42 C 1.0485(2) 0.5004(3) 0.08413(18) 0.0766(19) Uani 1 1 d . . .
C43 C 1.09483(19) 0.4920(2) 0.09027(17) 0.0664(16) Uani 1 1 d . . .
H43 H 1.1093 0.4682 0.0783 0.110 Uiso 1 1 calc . . .
C44 C 1.11913(19) 0.5189(2) 0.11414(17) 0.0647(16) Uani 1 1 d . . .
C45 C 1.0968(2) 0.5552(3) 0.13244(18) 0.0734(19) Uani 1 1 d . . .
H45 H 1.1133 0.5734 0.1483 0.110 Uiso 1 1 calc . . .
C46 C 1.0514(3) 0.5639(3) 0.1269(2) 0.095(2) Uani 1 1 d U . .
H46 H 1.0372 0.5875 0.1392 0.110 Uiso 1 1 calc . . .
C47 C 1.0258(2) 0.5364(3) 0.1021(2) 0.097(3) Uani 1 1 d . . .
H47 H 0.9951 0.5421 0.0979 0.110 Uiso 1 1 calc . . .
C48 C 1.1684(2) 0.5102(2) 0.11991(15) 0.0571(15) Uani 1 1 d . . .
C49 C 0.6236(3) 0.6800(3) 0.3447(2) 0.098(2) Uani 1 1 d U . .
H49 H 0.6117 0.6919 0.3235 0.110 Uiso 1 1 calc . . .
C50 C 0.6674(3) 0.6591(3) 0.3428(3) 0.110(3) Uani 1 1 d U . .
H50 H 0.6844 0.6568 0.3217 0.110 Uiso 1 1 calc . . .
C51 C 0.6821(3) 0.6425(3) 0.3760(2) 0.110(3) Uani 1 1 d U . .
H51 H 0.7100 0.6275 0.3766 0.110 Uiso 1 1 calc . . .
C52 C 0.6600(3) 0.6462(3) 0.4058(2) 0.100(2) Uani 1 1 d U . .
H52 H 0.6716 0.6353 0.4275 0.110 Uiso 1 1 calc . . .
C53 C 0.6161(3) 0.6682(3) 0.4036(3) 0.108(3) Uani 1 1 d U . .
H53 H 0.5993 0.6717 0.4246 0.110 Uiso 1 1 calc . . .
C54 C 0.6533(3) 0.5478(3) 0.0413(2) 0.0937(10) Uani 1 1 d . . .
H54A H 0.6261 0.5404 0.0282 0.110 Uiso 1 1 calc . . .
H54B H 0.6780 0.5520 0.0248 0.110 Uiso 1 1 calc . . .
H54C H 0.6485 0.5754 0.0547 0.110 Uiso 1 1 calc . . .
C55 C 0.8871(5) 0.5274(5) 0.1755(4) 0.0937(10) Uani 0.50 1 d P . .
H55A H 0.8859 0.5343 0.1502 0.110 Uiso 0.50 1 calc P . .
H55B H 0.9152 0.5122 0.1809 0.110 Uiso 0.50 1 calc P . .
H55C H 0.8852 0.5551 0.1891 0.110 Uiso 0.50 1 calc P . .
C55' C 0.8389(5) 0.4801(5) 0.2223(4) 0.0937(10) Uani 0.50 1 d P . .
H55D H 0.8127 0.4607 0.2242 0.110 Uiso 0.50 1 calc P . .
H55E H 0.8347 0.5064 0.2373 0.110 Uiso 0.50 1 calc P . .
H55F H 0.8655 0.4638 0.2299 0.110 Uiso 0.50 1 calc P . .


_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 O8 1.944(4) . ?
Cu1 O5 1.961(4) 12_766 ?
Cu1 O12 1.963(4) 12_756 ?
Cu1 O1 1.971(3) . ?
Cu1 O13 2.139(5) . ?
Cu1 Cu2 2.6627(9) . ?
Cu2 O6 1.956(4) 12_766 ?
Cu2 O11 1.969(4) 12_756 ?
Cu2 O7 1.975(4) . ?
Cu2 O2 1.981(4) . ?
Cu2 O14 2.135(5) . ?
Cu3 O4 1.943(5) 6_564 ?
Cu3 O9 1.957(5) 2_665 ?
Cu3 O3 1.975(5) . ?
Cu3 O10 1.986(6) 5_455 ?
Cu3 N7 2.155(5) . ?
Cu3 Cu3 2.6931(14) 6_564 ?
O1 C10 1.262(6) . ?
O2 C10 1.231(6) . ?
O3 C17 1.248(7) . ?
O4 C17 1.253(7) . ?
O4 Cu3 1.943(5) 6_564 ?
O5 C24 1.268(7) . ?
O5 Cu1 1.961(4) 15_565 ?
O6 C24 1.257(7) . ?
O6 Cu2 1.956(4) 15_565 ?
O7 C34 1.276(7) . ?
O8 C34 1.267(6) . ?
O9 C41 1.273(9) . ?
O9 Cu3 1.957(5) 2_664 ?
O10 C41 1.246(8) . ?
O10 Cu3 1.986(5) 5_544 ?
O11 C48 1.290(7) . ?
O11 Cu2 1.969(4) 15_665 ?
O12 C48 1.244(7) . ?
O12 Cu1 1.963(4) 15_665 ?
O13 C54 1.454(9) . ?
O14 C55' 1.418(16) . ?
O14 C55 1.640(17) . ?
N1 C3 1.324(7) . ?
N1 C1 1.341(8) . ?
N2 C2 1.299(7) . ?
N2 C1 1.345(7) . ?
N3 C3 1.319(7) . ?
N3 C2 1.324(8) . ?
N4 C25 1.309(7) . ?
N4 C27 1.325(7) . ?
N5 C26 1.354(9) . ?
N5 C25 1.365(7) . ?
N6 C26 1.329(9) . ?
N6 C27 1.340(8) . ?
N7 C49 1.295(9) . ?
N7 C53 1.306(10) . ?
C1 C4 1.472(8) . ?
C2 C11 1.500(9) . ?
C3 C18 1.496(9) . ?
C4 C9 1.366(9) . ?
C4 C5 1.398(9) . ?
C5 C6 1.383(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.410(9) . ?
C6 C10 1.495(8) . ?
C7 C8 1.370(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.359(8) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C11 C12 1.361(10) . ?
C11 C16 1.405(9) . ?
C12 C13 1.362(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.417(9) . ?
C13 C17 1.513(9) . ?
C14 C15 1.323(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.366(8) . ?
C18 C23 1.397(9) . ?
C19 C20 1.404(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(9) . ?
C20 C24 1.496(8) . ?
C21 C22 1.415(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(11) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C25 C28 1.483(9) . ?
C26 C35 1.443(10) . ?
C27 C42 1.484(8) . ?
C28 C33 1.367(10) . ?
C28 C29 1.389(10) . ?
C29 C30 1.434(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(10) . ?
C30 C34 1.457(9) . ?
C31 C32 1.383(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.434(10) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C35 C36 1.415(10) . ?
C35 C40 1.449(10) . ?
C36 C37 1.358(10) . ?
C36 H36 0.9300 . ?
C37 C41 1.470(10) . ?
C37 C38 1.484(10) . ?
C38 C39 1.404(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.404(10) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C42 C43 1.402(8) . ?
C42 C47 1.415(10) . ?
C43 C44 1.386(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.425(9) . ?
C44 C48 1.484(8) . ?
C45 C46 1.374(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.439(10) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C49 C50 1.428(11) . ?
C49 H49 0.9300 . ?
C50 C51 1.393(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.289(11) . ?
C51 H51 0.9300 . ?
C52 C53 1.443(12) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55' H55D 0.9600 . ?
C55' H55E 0.9600 . ?
C55' H55F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Cu1 O5 89.45(18) . 12_766 ?
O8 Cu1 O12 89.32(18) . 12_756 ?
O5 Cu1 O12 167.42(17) 12_766 12_756 ?
O8 Cu1 O1 168.31(15) . . ?
O5 Cu1 O1 88.87(17) 12_766 . ?
O12 Cu1 O1 89.81(16) 12_756 . ?
O8 Cu1 O13 94.85(18) . . ?
O5 Cu1 O13 97.79(18) 12_766 . ?
O12 Cu1 O13 94.79(18) 12_756 . ?
O1 Cu1 O13 96.85(17) . . ?
O8 Cu1 Cu2 85.19(12) . . ?
O5 Cu1 Cu2 81.24(12) 12_766 . ?
O12 Cu1 Cu2 86.18(12) 12_756 . ?
O1 Cu1 Cu2 83.11(10) . . ?
O13 Cu1 Cu2 179.03(14) . . ?
O6 Cu2 O11 167.78(16) 12_766 12_756 ?
O6 Cu2 O7 89.51(18) 12_766 . ?
O11 Cu2 O7 89.19(17) 12_756 . ?
O6 Cu2 O2 88.19(17) 12_766 . ?
O11 Cu2 O2 90.36(16) 12_756 . ?
O7 Cu2 O2 167.00(15) . . ?
O6 Cu2 O14 96.57(18) 12_766 . ?
O11 Cu2 O14 95.65(17) 12_756 . ?
O7 Cu2 O14 96.52(18) . . ?
O2 Cu2 O14 96.46(18) . . ?
O6 Cu2 Cu1 86.43(12) 12_766 . ?
O11 Cu2 Cu1 81.35(11) 12_756 . ?
O7 Cu2 Cu1 82.79(11) . . ?
O2 Cu2 Cu1 84.30(10) . . ?
O14 Cu2 Cu1 176.92(14) . . ?
O4 Cu3 O9 169.4(2) 6_564 2_665 ?
O4 Cu3 O3 88.0(2) 6_564 . ?
O9 Cu3 O3 89.0(2) 2_665 . ?
O4 Cu3 O10 86.2(2) 6_564 5_455 ?
O9 Cu3 O10 93.6(2) 2_665 5_455 ?
O3 Cu3 O10 162.0(2) . 5_455 ?
O4 Cu3 N7 93.42(19) 6_564 . ?
O9 Cu3 N7 97.1(2) 2_665 . ?
O3 Cu3 N7 102.40(19) . . ?
O10 Cu3 N7 95.0(2) 5_455 . ?
O4 Cu3 Cu3 85.13(13) 6_564 6_564 ?
O9 Cu3 Cu3 84.42(16) 2_665 6_564 ?
O3 Cu3 Cu3 81.17(13) . 6_564 ?
O10 Cu3 Cu3 81.35(16) 5_455 6_564 ?
N7 Cu3 Cu3 176.12(16) . 6_564 ?
C10 O1 Cu1 123.1(3) . . ?
C10 O2 Cu2 122.0(3) . . ?
C17 O3 Cu3 124.9(4) . . ?
C17 O4 Cu3 121.7(4) . 6_564 ?
C24 O5 Cu1 126.2(4) . 15_565 ?
C24 O6 Cu2 120.6(4) . 15_565 ?
C34 O7 Cu2 124.0(3) . . ?
C34 O8 Cu1 122.8(4) . . ?
C41 O9 Cu3 122.1(5) . 2_664 ?
C41 O10 Cu3 125.9(5) . 5_544 ?
C48 O11 Cu2 126.4(4) . 15_665 ?
C48 O12 Cu1 121.9(4) . 15_665 ?
C54 O13 Cu1 128.6(4) . . ?
C55' O14 C55 119.0(9) . . ?
C55' O14 Cu2 123.5(7) . . ?
C55 O14 Cu2 111.7(6) . . ?
C3 N1 C1 115.1(5) . . ?
C2 N2 C1 116.4(5) . . ?
C3 N3 C2 115.0(5) . . ?
C25 N4 C27 115.6(5) . . ?
C26 N5 C25 112.5(6) . . ?
C26 N6 C27 114.7(6) . . ?
C49 N7 C53 117.6(7) . . ?
C49 N7 Cu3 119.7(5) . . ?
C53 N7 Cu3 122.0(5) . . ?
N1 C1 N2 122.7(5) . . ?
N1 C1 C4 119.6(5) . . ?
N2 C1 C4 117.6(6) . . ?
N2 C2 N3 125.1(6) . . ?
N2 C2 C11 117.4(6) . . ?
N3 C2 C11 117.6(6) . . ?
N3 C3 N1 125.5(6) . . ?
N3 C3 C18 116.6(5) . . ?
N1 C3 C18 117.9(5) . . ?
C9 C4 C5 119.2(6) . . ?
C9 C4 C1 121.6(6) . . ?
C5 C4 C1 119.0(6) . . ?
C6 C5 C4 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 118.4(6) . . ?
C5 C6 C10 120.5(6) . . ?
C7 C6 C10 121.1(6) . . ?
C8 C7 C6 120.8(6) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C7 119.4(6) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C4 122.0(6) . . ?
C8 C9 H9 119.0 . . ?
C4 C9 H9 119.0 . . ?
O2 C10 O1 127.2(5) . . ?
O2 C10 C6 117.3(5) . . ?
O1 C10 C6 115.5(5) . . ?
C12 C11 C16 118.9(7) . . ?
C12 C11 C2 120.4(7) . . ?
C16 C11 C2 120.2(7) . . ?
C11 C12 C13 120.1(7) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.3(7) . . ?
C12 C13 C17 120.6(6) . . ?
C14 C13 C17 118.9(6) . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.5(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.0(6) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
O3 C17 O4 126.5(6) . . ?
O3 C17 C13 117.3(6) . . ?
O4 C17 C13 116.1(6) . . ?
C19 C18 C23 119.1(6) . . ?
C19 C18 C3 118.5(5) . . ?
C23 C18 C3 122.3(6) . . ?
C18 C19 C20 122.0(5) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C21 C20 C19 118.4(6) . . ?
C21 C20 C24 121.9(6) . . ?
C19 C20 C24 119.8(5) . . ?
C20 C21 C22 120.5(7) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 119.5(8) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C18 120.4(7) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
O6 C24 O5 125.4(5) . . ?
O6 C24 C20 118.3(5) . . ?
O5 C24 C20 116.3(5) . . ?
N4 C25 N5 126.0(5) . . ?
N4 C25 C28 119.6(5) . . ?
N5 C25 C28 114.3(6) . . ?
N6 C26 N5 125.9(7) . . ?
N6 C26 C35 117.7(7) . . ?
N5 C26 C35 116.1(7) . . ?
N4 C27 N6 125.1(6) . . ?
N4 C27 C42 118.7(6) . . ?
N6 C27 C42 115.9(5) . . ?
C33 C28 C29 122.6(7) . . ?
C33 C28 C25 119.5(7) . . ?
C29 C28 C25 117.6(7) . . ?
C28 C29 C30 118.9(7) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C31 C30 C29 118.6(7) . . ?
C31 C30 C34 121.2(7) . . ?
C29 C30 C34 119.9(7) . . ?
C32 C31 C30 121.8(7) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 119.4(7) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C32 118.6(7) . . ?
C28 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
O8 C34 O7 124.7(5) . . ?
O8 C34 C30 116.5(6) . . ?
O7 C34 C30 118.7(5) . . ?
C36 C35 C26 121.6(7) . . ?
C36 C35 C40 118.4(7) . . ?
C26 C35 C40 119.9(7) . . ?
C37 C36 C35 123.8(7) . . ?
C37 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?
C36 C37 C41 123.0(7) . . ?
C36 C37 C38 117.0(7) . . ?
C41 C37 C38 119.9(7) . . ?
C39 C38 C37 120.8(7) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 119.5(7) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C35 120.0(7) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
O10 C41 O9 123.8(8) . . ?
O10 C41 C37 120.8(7) . . ?
O9 C41 C37 115.3(7) . . ?
C43 C42 C47 120.8(6) . . ?
C43 C42 C27 118.5(6) . . ?
C47 C42 C27 120.5(6) . . ?
C44 C43 C42 120.2(6) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.8(6) . . ?
C43 C44 C48 119.7(6) . . ?
C45 C44 C48 120.5(5) . . ?
C46 C45 C44 120.9(6) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 119.9(7) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C42 C47 C46 118.4(6) . . ?
C42 C47 H47 120.8 . . ?
C46 C47 H47 120.8 . . ?
O12 C48 O11 124.0(6) . . ?
O12 C48 C44 119.0(6) . . ?
O11 C48 C44 117.0(5) . . ?
N7 C49 C50 125.3(8) . . ?
N7 C49 H49 117.3 . . ?
C50 C49 H49 117.3 . . ?
C51 C50 C49 112.7(9) . . ?
C51 C50 H50 123.7 . . ?
C49 C50 H50 123.7 . . ?
C52 C51 C50 125.1(10) . . ?
C52 C51 H51 117.4 . . ?
C50 C51 H51 117.4 . . ?
C51 C52 C53 115.9(9) . . ?
C51 C52 H52 122.0 . . ?
C53 C52 H52 122.0 . . ?
N7 C53 C52 123.2(8) . . ?
N7 C53 H53 118.4 . . ?
C52 C53 H53 118.4 . . ?
O13 C54 H54A 109.5 . . ?
O13 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O13 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O14 C55 H55A 109.5 . . ?
O14 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O14 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O14 C55' H55D 109.5 . . ?
O14 C55' H55E 109.5 . . ?
H55D C55' H55E 109.5 . . ?
O14 C55' H55F 109.5 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.05
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.399
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.128

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.451 0.001 -0.001 6208 2287 ' '

_platon_squeeze_details          
;
;


