# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rtl-MOF-3_Prof.Eddaoudi_KAUST
_database_code_depnum_ccdc_archive 'CCDC 1036004'
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2015-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H8 Cu N2 O4'
_chemical_formula_sum            'C13 H8 Cu N2 O4'
_chemical_formula_weight         319.75

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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ' monoclinic '
_symmetry_space_group_name_H-M   ' P 1 21/c 1 '

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

_cell_length_a                   12.5824(6)
_cell_length_b                   11.7081(7)
_cell_length_c                   14.7356(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.996(3)
_cell_angle_gamma                90.00
_cell_volume                     1967.47(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Fragment
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6516
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
;
(SADABS; Sheldrick, 1996)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'ImuS microsource'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  ' BRUKER ApexII X8'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            9375
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.88
_diffrn_reflns_theta_max         60.04
_reflns_number_total             2820
_reflns_number_gt                2616
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
;
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 -0.017 -0.130 0.355 947 277 ' '
_platon_squeeze_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. 
;

_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)+(0.0346P)²+7.5005P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2820
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1224
_refine_ls_wR_factor_gt          0.1212
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.08883(4) 0.07320(4) 0.03959(4) 0.01070(19) Uani 1 1 d . . .
O1 O 0.1584(2) -0.0441(2) 0.1425(2) 0.0246(7) Uani 1 1 d . . .
O2 O 0.1489(2) -0.0127(2) -0.0431(2) 0.0257(7) Uani 1 1 d . . .
O3 O -0.0060(2) 0.1640(2) -0.0784(2) 0.0253(7) Uani 1 1 d . . .
O4 O 0.0004(2) 0.1345(2) 0.1112(2) 0.0242(7) Uani 1 1 d . . .
N1 N 0.2407(3) 0.1839(3) 0.0981(2) 0.0151(7) Uani 1 1 d . . .
N2 N 0.5455(3) 0.1356(3) 0.1492(3) 0.0301(9) Uani 1 1 d . . .
H2A H 0.5341 0.0621 0.1364 0.036 Uiso 1 1 calc R . .
C1 C 0.3428(3) 0.1361(3) 0.1132(3) 0.0176(8) Uani 1 1 d . . .
H1A H 0.3446 0.0559 0.1043 0.021 Uiso 1 1 calc R . .
C2 C 0.4480(3) 0.1971(4) 0.1413(3) 0.0186(9) Uani 1 1 d . . .
C3 C 0.4427(3) 0.3146(4) 0.1540(3) 0.0235(9) Uani 1 1 d . . .
H3A H 0.5108 0.3605 0.1718 0.028 Uiso 1 1 calc R . .
C4 C 0.3372(4) 0.3637(4) 0.1406(4) 0.0298(11) Uani 1 1 d . . .
H4A H 0.3327 0.4435 0.1503 0.036 Uiso 1 1 calc R . .
C5 C 0.2379(3) 0.2964(3) 0.1130(3) 0.0242(9) Uani 1 1 d . . .
H5A H 0.1659 0.3310 0.1043 0.029 Uiso 1 1 calc R . .
C6 C 0.6596(3) 0.1746(4) 0.1750(3) 0.0226(9) Uani 1 1 d . . .
C7 C 0.7222(3) 0.1230(3) 0.1263(3) 0.0193(9) Uani 1 1 d . . .
H7A H 0.6844 0.0687 0.0748 0.023 Uiso 1 1 calc R . .
C8 C 0.7158(3) 0.2563(4) 0.2489(3) 0.0216(9) Uani 1 1 d . . .
H8 H 0.6740 0.2944 0.2806 0.026 Uiso 1 1 calc R . .
C9 C 0.8330(3) 0.2814(3) 0.2758(3) 0.0187(9) Uani 1 1 d . . .
C10 C 0.8958(3) 0.2294(3) 0.2284(3) 0.0174(8) Uani 1 1 d . . .
H10A H 0.9760 0.2475 0.2474 0.021 Uiso 1 1 calc R . .
C11 C 0.8384(3) 0.1507(3) 0.1530(3) 0.0173(8) Uani 1 1 d . . .
C12 C -0.0981(3) 0.0949(3) 0.0981(3) 0.0135(8) Uani 1 1 d . . .
C13 C -0.1056(3) 0.1355(3) -0.1417(3) 0.0158(8) Uani 1 1 d . . .


_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 O3 1.955(3) . ?
Cu1 O1 1.957(3) . ?
Cu1 O2 1.961(3) . ?
Cu1 O4 1.965(3) . ?
Cu1 N1 2.163(3) . ?
Cu1 Cu1 2.6632(10) 3 ?
O1 C13 1.257(5) 3 ?
O2 C12 1.246(5) 3 ?
O3 C13 1.251(5) . ?
O4 C12 1.259(5) . ?
N1 C1 1.331(5) . ?
N1 C5 1.338(5) . ?
N2 C2 1.384(5) . ?
N2 C6 1.398(5) . ?
C1 C2 1.404(5) . ?
C2 C3 1.394(6) . ?
C3 C4 1.382(6) . ?
C4 C5 1.385(6) . ?
C6 C8 1.396(6) . ?
C6 C7 1.406(6) . ?
C7 C11 1.383(5) . ?
C8 C9 1.387(5) . ?
C9 C10 1.396(6) . ?
C9 C13 1.493(5) 4_666 ?
C10 C11 1.389(6) . ?
C11 C12 1.505(5) 1_655 ?
C12 O2 1.246(5) 3 ?
C12 C11 1.505(5) 1_455 ?
C13 O1 1.257(5) 3 ?
C13 C9 1.493(5) 4_465 ?

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
O3 Cu1 O1 167.32(11) . . ?
O3 Cu1 O2 88.67(13) . . ?
O1 Cu1 O2 87.60(13) . . ?
O3 Cu1 O4 90.44(13) . . ?
O1 Cu1 O4 90.54(13) . . ?
O2 Cu1 O4 167.31(11) . . ?
O3 Cu1 N1 97.66(11) . . ?
O1 Cu1 N1 94.62(11) . . ?
O2 Cu1 N1 92.74(11) . . ?
O4 Cu1 N1 99.92(11) . . ?
O3 Cu1 Cu1 82.90(8) . 3 ?
O1 Cu1 Cu1 84.60(8) . 3 ?
O2 Cu1 Cu1 82.54(8) . 3 ?
O4 Cu1 Cu1 84.79(8) . 3 ?
N1 Cu1 Cu1 175.24(9) . 3 ?
C13 O1 Cu1 121.9(2) 3 . ?
C12 O2 Cu1 125.0(2) 3 . ?
C13 O3 Cu1 124.1(3) . . ?
C12 O4 Cu1 121.8(2) . . ?
C1 N1 C5 118.4(3) . . ?
C1 N1 Cu1 116.3(2) . . ?
C5 N1 Cu1 125.1(3) . . ?
C2 N2 C6 128.7(4) . . ?
N1 C1 C2 124.0(4) . . ?
N2 C2 C3 126.4(4) . . ?
N2 C2 C1 116.9(4) . . ?
C3 C2 C1 116.7(3) . . ?
C4 C3 C2 119.3(4) . . ?
C3 C4 C5 119.9(4) . . ?
N1 C5 C4 121.7(4) . . ?
C8 C6 N2 124.0(4) . . ?
C8 C6 C7 119.0(3) . . ?
N2 C6 C7 116.9(4) . . ?
C11 C7 C6 120.5(4) . . ?
C9 C8 C6 119.7(4) . . ?
C8 C9 C10 121.5(4) . . ?
C8 C9 C13 119.5(3) . 4_666 ?
C10 C9 C13 119.0(3) . 4_666 ?
C11 C10 C9 118.5(3) . . ?
C7 C11 C10 120.8(4) . . ?
C7 C11 C12 118.9(3) . 1_655 ?
C10 C11 C12 120.3(3) . 1_655 ?
O2 C12 O4 125.8(3) 3 . ?
O2 C12 C11 116.2(3) 3 1_455 ?
O4 C12 C11 118.0(3) . 1_455 ?
O3 C13 O1 126.4(4) . 3 ?
O3 C13 C9 116.3(3) . 4_465 ?
O1 C13 C9 117.2(3) 3 4_465 ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        60.04
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.081
# start Validation Reply Form
_vrf_THETM01_rtl-MOF-3_Prof.Eddaoudi_KAUST 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: This is due to the small size of the crystal 
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1036005'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H8 Cu N2 O4'
_chemical_formula_sum            'C13 H8 Cu N2 O4'
_chemical_formula_weight         319.75

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ' monoclinic '
_symmetry_space_group_name_H-M   ' P 1 21/c 1 '

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

_cell_length_a                   11.5727(14)
_cell_length_b                   12.4292(16)
_cell_length_c                   14.4253(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.098(7)
_cell_angle_gamma                90.00
_cell_volume                     2028.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    765
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Fragment
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_absorpt_coefficient_mu    1.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_process_details   
;
(SADABS; Sheldrick, 1996)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'ImuS microsource'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  ' BRUKER ApexII X8'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            10664
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.91
_diffrn_reflns_theta_max         65.84
_reflns_number_total             3369
_reflns_number_gt                3043
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
;
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 0.019 -0.017 0.426 1032 297 ' '
_platon_squeeze_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. 
;

_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)+(0.1000P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3369
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1533
_refine_ls_wR_factor_gt          0.1507
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_restrained_S_all      1.305
_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 0.09378(3) 1.06422(3) 1.00700(2) 0.0188(2) Uani 1 1 d . . .
O1 O 0.15654(18) 0.94480(16) 0.94156(16) 0.0327(5) Uani 1 1 d . . .
N2 N 0.24857(18) 1.16146(18) 1.02736(15) 0.0234(5) Uani 1 1 d . . .
O2 O 0.00971(16) 1.12371(18) 0.88436(13) 0.0329(5) Uani 1 1 d . . .
O3 O 0.14684(17) 0.98437(17) 1.12578(14) 0.0338(5) Uani 1 1 d . . .
O4 O 0.00291(16) 1.16102(17) 1.07405(14) 0.0323(5) Uani 1 1 d . . .
N1 N 0.45149(19) 0.6440(2) 0.89641(17) 0.0302(5) Uani 1 1 d . . .
H1 H 0.4645 0.5761 0.9032 0.045 Uiso 1 1 calc R . .
C13 C 0.0995(2) 0.8609(2) 0.91521(17) 0.0238(6) Uani 1 1 d . . .
C9 C 0.2780(2) 0.7551(2) 0.90208(18) 0.0255(6) Uani 1 1 d . . .
H9 H 0.3199 0.7927 0.9541 0.031 Uiso 1 1 calc R . .
C6 C 0.5475(2) 0.7108(2) 0.92272(18) 0.0257(6) Uani 1 1 d . . .
C10 C 0.1589(2) 0.7780(2) 0.86681(19) 0.0260(6) Uani 1 1 d . . .
C17 C -0.0916(2) 1.0908(2) 0.84491(18) 0.0240(5) Uani 1 1 d . . .
C8 C 0.3340(2) 0.6758(2) 0.85951(18) 0.0266(6) Uani 1 1 d . . .
C11 C 0.0965(2) 0.7231(2) 0.78863(18) 0.0257(6) Uani 1 1 d . . .
H11 H 0.0166 0.7374 0.7661 0.031 Uiso 1 1 calc R . .
C12 C 0.2719(2) 0.6217(2) 0.78057(18) 0.0260(6) Uani 1 1 d . . .
H12 H 0.3094 0.5687 0.7521 0.031 Uiso 1 1 calc R . .
C18 C -0.1537(2) 1.1461(2) 0.75645(18) 0.0257(6) Uani 1 1 d . . .
C16 C 0.2446(2) 1.2690(2) 1.01812(19) 0.0286(6) Uani 1 1 d . . .
H16 H 0.1719 1.3011 0.9941 0.034 Uiso 1 1 calc R . .
C7 C 0.5425(2) 0.8228(2) 0.9132(2) 0.0298(6) Uani 1 1 d . . .
H7 H 0.4708 0.8569 0.8901 0.036 Uiso 1 1 calc R . .
C14 C 0.3551(2) 1.1180(2) 1.06150(19) 0.0282(6) Uani 1 1 d . . .
H14 H 0.3602 1.0437 1.0685 0.034 Uiso 1 1 calc R . .
C5 C 0.6577(2) 0.6654(2) 0.95785(19) 0.0282(6) Uani 1 1 d . . .
H5 H 0.6655 0.5913 0.9651 0.034 Uiso 1 1 calc R . .


_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 O3 1.9639(19) . ?
Cu1 O2 1.9752(18) . ?
Cu1 O1 1.977(2) . ?
Cu1 O4 1.9787(19) . ?
Cu1 N2 2.130(2) . ?
Cu1 Cu1 2.6678(7) 3_577 ?
O1 C13 1.250(3) . ?
N2 C14 1.342(3) . ?
N2 C16 1.344(4) . ?
O2 C17 1.259(3) . ?
O3 C17 1.255(4) 3_577 ?
O4 C13 1.257(3) 3_577 ?
N1 C6 1.374(4) . ?
N1 C8 1.408(3) . ?
C13 O4 1.257(3) 3_577 ?
C13 C10 1.490(4) . ?
C9 C10 1.395(4) . ?
C9 C8 1.392(4) . ?
C6 C5 1.390(4) . ?
C6 C7 1.398(4) . ?
C10 C11 1.385(4) . ?
C17 O3 1.255(4) 3_577 ?
C17 C18 1.494(4) . ?
C8 C12 1.387(4) . ?
C11 C18 1.400(4) 2_546 ?
C12 C18 1.393(4) 2_546 ?
C18 C12 1.393(4) 2_556 ?
C18 C11 1.400(4) 2_556 ?
C16 C5 1.377(4) 3_677 ?
C7 C14 1.377(4) 3_677 ?
C14 C7 1.377(4) 3_677 ?
C5 C16 1.377(4) 3_677 ?

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
O3 Cu1 O2 167.38(8) . . ?
O3 Cu1 O1 87.60(10) . . ?
O2 Cu1 O1 90.84(9) . . ?
O3 Cu1 O4 88.96(9) . . ?
O2 Cu1 O4 89.87(9) . . ?
O1 Cu1 O4 167.39(8) . . ?
O3 Cu1 N2 93.80(8) . . ?
O2 Cu1 N2 98.82(8) . . ?
O1 Cu1 N2 96.28(9) . . ?
O4 Cu1 N2 96.05(8) . . ?
O3 Cu1 Cu1 82.20(6) . 3_577 ?
O2 Cu1 Cu1 85.18(6) . 3_577 ?
O1 Cu1 Cu1 83.63(6) . 3_577 ?
O4 Cu1 Cu1 83.89(6) . 3_577 ?
N2 Cu1 Cu1 176.00(6) . 3_577 ?
C13 O1 Cu1 123.25(18) . . ?
C14 N2 C16 116.5(2) . . ?
C14 N2 Cu1 120.26(18) . . ?
C16 N2 Cu1 122.75(17) . . ?
C17 O2 Cu1 121.36(17) . . ?
C17 O3 Cu1 125.61(17) 3_577 . ?
C13 O4 Cu1 122.69(18) 3_577 . ?
C6 N1 C8 126.5(2) . . ?
O1 C13 O4 126.5(2) . 3_577 ?
O1 C13 C10 116.9(2) . . ?
O4 C13 C10 116.6(2) 3_577 . ?
C10 C9 C8 120.0(2) . . ?
N1 C6 C5 118.9(3) . . ?
N1 C6 C7 124.0(2) . . ?
C5 C6 C7 117.1(2) . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 C13 120.6(2) . . ?
C9 C10 C13 119.2(2) . . ?
O3 C17 O2 125.5(2) 3_577 . ?
O3 C17 C18 116.3(2) 3_577 . ?
O2 C17 C18 118.2(2) . . ?
C12 C8 C9 119.8(2) . . ?
C12 C8 N1 117.9(2) . . ?
C9 C8 N1 122.3(2) . . ?
C10 C11 C18 119.9(2) . 2_546 ?
C8 C12 C18 120.5(2) . 2_546 ?
C12 C18 C11 119.6(2) 2_556 2_556 ?
C12 C18 C17 119.0(2) 2_556 . ?
C11 C18 C17 121.4(2) 2_556 . ?
N2 C16 C5 123.7(2) . 3_677 ?
C14 C7 C6 119.4(2) 3_677 . ?
N2 C14 C7 123.7(3) . 3_677 ?
C16 C5 C6 119.6(3) 3_677 . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        65.84
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.079
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eea-MOF-5_Prof.Eddaoudi_KAUST
_database_code_depnum_ccdc_archive 'CCDC 1036006'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C84 H38.92 Cu6 N12 O30, 2.922(H) '
_chemical_formula_sum            'C84 H41.84 Cu6 N12 O30'
_chemical_formula_weight         2080.37

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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           '    hexagonal '
_symmetry_space_group_name_H-M   ' R -3 c '
_symmetry_space_group_name_Hall  ' -R 3 2"c '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   18.295(5)
_cell_length_b                   18.295(5)
_cell_length_c                   69.430(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     20124(10)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       fragment
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6263
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5915
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
;
(SADABS; Sheldrick, 1996)
;
_exptl_special_details           
; 
?  
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'ImuS microsource'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  ' BRUKER ApexII X8'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            3893
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       82
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         66.33
_reflns_number_total             3893
_reflns_number_gt                2457
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
;
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 0.000 0.000 0.000 522 114 ' '
2 0.006 0.484 0.001 6201 1792 ' '
3 0.000 0.000 0.500 522 114 ' '
4 0.333 0.667 0.167 520 114 ' '
5 0.333 0.667 0.667 520 114 ' '
6 0.667 0.333 0.333 520 114 ' '
7 0.667 0.333 0.833 520 114 ' '
_platon_squeeze_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. 
;

_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)+(0.1266P)²+0.1311P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3893
_refine_ls_number_parameters     212
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.2066
_refine_ls_wR_factor_gt          0.1907
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.964
_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 0.17208(4) 0.78837(4) 0.068098(10) 0.0305(3) Uani 1 1 d . . .
O2 O 0.1281(3) 0.6832(2) 0.08181(5) 0.0442(9) Uani 1 1 d . . .
O4 O 0.2120(3) 0.9002(2) 0.05768(6) 0.0529(11) Uani 1 1 d . . .
O1 O 0.2760(3) 0.8339(3) 0.08334(6) 0.0568(12) Uani 1 1 d . . .
O3 O 0.0572(2) 0.7550(3) 0.05826(5) 0.0451(9) Uani 1 1 d . . .
C1 C 0.2028(4) 0.9535(4) 0.06689(9) 0.0491(15) Uani 1 1 d . . .
C2 C 0.0962(4) 0.4683(4) 0.10848(9) 0.0528(16) Uani 1 1 d . . .
C3 C 0.1114(4) 0.5437(4) 0.09977(9) 0.0455(14) Uani 1 1 d . . .
H3 H 0.1426 0.5619 0.0885 0.068 Uiso 1 1 calc R . .
C4 C 0.0798(4) 0.5906(4) 0.10806(8) 0.0441(13) Uani 1 1 d . . .
C5 C 0.1003(3) 0.6725(3) 0.09872(7) 0.0350(12) Uani 1 1 d . . .
C6 C 0.0330(4) 0.5638(4) 0.12495(9) 0.0539(16) Uani 1 1 d . . .
H6 H 0.0126 0.5964 0.1305 0.081 Uiso 1 1 calc R . .
C7 C 0.0165(5) 0.4888(4) 0.13346(10) 0.0592(18) Uani 1 1 d . . .
C8 C 0.0496(5) 0.4424(4) 0.12531(10) 0.0625(19) Uani 1 1 d . . .
H8 H 0.0404 0.3929 0.1313 0.094 Uiso 1 1 calc R . .
N2 N -0.0336(5) 0.4590(4) 0.15041(10) 0.080(2) Uani 1 1 d . . .
C9A C -0.0711(10) 0.4808(11) 0.1592(2) 0.069(3) Uani 0.487(5) 1 d PU . 1
O5A O -0.0466(10) 0.5605(10) 0.15978(16) 0.115(4) Uani 0.487(5) 1 d PU . 1
C9B C -0.0798(9) 0.3834(11) 0.15698(19) 0.069(3) Uani 0.513(5) 1 d PU . 2
O5B O -0.0880(10) 0.3132(9) 0.14862(16) 0.115(4) Uani 0.513(5) 1 d PU . 2
C10A C 0.2081(11) 0.6776(11) 0.0073(2) 0.058(3) Uani 0.487(5) 1 d PU . 1
H10A H 0.2113 0.6566 -0.0046 0.087 Uiso 0.487(5) 1 calc PR . 1
C11A C 0.2127(8) 0.7566(9) 0.00872(16) 0.046(2) Uani 0.487(5) 1 d PU . 1
C10B C 0.1712(11) 0.6298(11) 0.0112(2) 0.058(3) Uani 0.513(5) 1 d PU . 2
H10B H 0.1553 0.5893 0.0016 0.087 Uiso 0.487(5) 1 calc PR . 2
C11B C 0.1664(8) 0.7036(8) 0.00925(15) 0.046(2) Uani 0.513(5) 1 d PU . 2
C12 C 0.1973(6) 0.6244(6) 0.02631(11) 0.079(2) Uani 1 1 d U . .
H12 H 0.1872 0.5692 0.0263 0.118 Uiso 1 1 calc R . 1
C13 C 0.2047(4) 0.6693(4) 0.04252(8) 0.0479(14) Uani 1 1 d U . .
H13 H 0.2128 0.6495 0.0542 0.072 Uiso 1 1 calc R . .
N1 N 0.2011(3) 0.7395(3) 0.04253(6) 0.0386(10) Uani 1 1 d U . .
C14 C 0.1928(6) 0.7669(6) 0.02575(9) 0.083(3) Uani 1 1 d U . .
H14 H 0.1676 0.8002 0.0263 0.125 Uiso 1 1 calc R A 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 O2 1.925(4) . ?
Cu1 O4 1.937(4) . ?
Cu1 O1 1.961(4) . ?
Cu1 O3 1.993(4) . ?
Cu1 N1 2.170(4) . ?
Cu1 Cu1 2.6500(14) 16_454 ?
O2 C5 1.255(6) . ?
O4 C1 1.245(7) . ?
O1 C1 1.279(7) 16_454 ?
O3 C5 1.261(6) 16_454 ?
C1 O1 1.279(7) 16_454 ?
C1 C2 1.488(8) 18_554 ?
C2 C8 1.382(9) . ?
C2 C3 1.400(8) . ?
C2 C1 1.488(8) 18_544 ?
C3 C4 1.377(8) . ?
C4 C6 1.389(8) . ?
C4 C5 1.499(7) . ?
C5 O3 1.261(6) 16_454 ?
C6 C7 1.383(9) . ?
C7 C8 1.386(9) . ?
C7 N2 1.422(8) . ?
N2 C9A 1.129(18) . ?
N2 C9B 1.291(16) . ?
C9A O5A 1.30(2) . ?
C9A C11A 1.506(18) 35_445 ?
C9B O5B 1.35(2) . ?
C9B C11B 1.547(17) 35_445 ?
C10A C11A 1.41(2) . ?
C10A C12 1.591(19) . ?
C11A C14 1.279(14) . ?
C11A C9A 1.506(18) 29_455 ?
C10B C12 1.176(16) . ?
C10B C11B 1.40(2) . ?
C11B C14 1.526(15) . ?
C11B C9B 1.547(17) 29_455 ?
C12 C13 1.360(9) . ?
C13 N1 1.319(7) . ?
N1 C14 1.307(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O4 171.49(15) . . ?
O2 Cu1 O1 89.4(2) . . ?
O4 Cu1 O1 88.9(2) . . ?
O2 Cu1 O3 90.78(18) . . ?
O4 Cu1 O3 88.74(19) . . ?
O1 Cu1 O3 164.81(16) . . ?
O2 Cu1 N1 93.38(16) . . ?
O4 Cu1 N1 95.13(17) . . ?
O1 Cu1 N1 103.36(16) . . ?
O3 Cu1 N1 91.79(16) . . ?
O2 Cu1 Cu1 84.76(11) . 16_454 ?
O4 Cu1 Cu1 86.75(11) . 16_454 ?
O1 Cu1 Cu1 81.59(12) . 16_454 ?
O3 Cu1 Cu1 83.30(11) . 16_454 ?
N1 Cu1 Cu1 174.72(13) . 16_454 ?
C5 O2 Cu1 123.5(3) . . ?
C1 O4 Cu1 120.6(4) . . ?
C1 O1 Cu1 124.6(4) 16_454 . ?
C5 O3 Cu1 121.8(3) 16_454 . ?
O4 C1 O1 126.4(5) . 16_454 ?
O4 C1 C2 117.4(5) . 18_554 ?
O1 C1 C2 116.1(5) 16_454 18_554 ?
C8 C2 C3 119.2(5) . . ?
C8 C2 C1 120.6(5) . 18_544 ?
C3 C2 C1 120.2(5) . 18_544 ?
C4 C3 C2 119.6(5) . . ?
C3 C4 C6 120.7(5) . . ?
C3 C4 C5 118.0(5) . . ?
C6 C4 C5 121.3(5) . . ?
O2 C5 O3 126.2(5) . 16_454 ?
O2 C5 C4 116.1(4) . . ?
O3 C5 C4 117.7(5) 16_454 . ?
C7 C6 C4 120.0(5) . . ?
C6 C7 C8 119.2(6) . . ?
C6 C7 N2 120.8(5) . . ?
C8 C7 N2 119.9(5) . . ?
C2 C8 C7 121.2(6) . . ?
C9A N2 C9B 90.0(11) . . ?
C9A N2 C7 134.6(9) . . ?
C9B N2 C7 130.8(9) . . ?
N2 C9A O5A 119.0(14) . . ?
N2 C9A C11A 115.9(15) . 35_445 ?
O5A C9A C11A 120.4(14) . 35_445 ?
N2 C9B O5B 124.8(11) . . ?
N2 C9B C11B 119.0(13) . 35_445 ?
O5B C9B C11B 116.2(12) . 35_445 ?
C11A C10A C12 119.8(12) . . ?
C14 C11A C10A 109.8(12) . . ?
C14 C11A C9A 120.8(12) . 29_455 ?
C10A C11A C9A 127.8(12) . 29_455 ?
C12 C10B C11B 113.1(13) . . ?
C10B C11B C14 120.6(10) . . ?
C10B C11B C9B 118.2(12) . 29_455 ?
C14 C11B C9B 121.1(11) . 29_455 ?
C10B C12 C13 127.4(11) . . ?
C10B C12 C10A 30.9(10) . . ?
C13 C12 C10A 111.8(9) . . ?
N1 C13 C12 123.4(6) . . ?
C14 N1 C13 116.4(5) . . ?
C14 N1 Cu1 118.2(4) . . ?
C13 N1 Cu1 122.9(4) . . ?
C11A C14 N1 132.2(8) . . ?
C11A C14 C11B 36.8(7) . . ?
N1 C14 C11B 115.6(8) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        66.33
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.517
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.112
# start Validation Reply Form
_vrf_PLAT411_eea-MOF-5_Prof.Eddaoudi_KAUST 
;
PROBLEM: Short Inter H...H Contact  H12    ..  H10B    ..       1.91 Ang.  
RESPONSE: due to the disorder of the organic part
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rtl-MOF-4_Prof.Eddaoudi_KAUST
_database_code_depnum_ccdc_archive 'CCDC 1036007'
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2015-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H7 Cu N3 O4'
_chemical_formula_sum            'C12 H7 Cu N3 O4'
_chemical_formula_weight         320.75

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'
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'
Cu Cu -1.9646 0.5888 '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'

_symmetry_cell_setting           '  monoclinic '
_symmetry_space_group_name_H-M   '  p 1 21/n 1 '
_symmetry_space_group_name_Hall  ' -P 2yn '

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

_cell_length_a                   12.5990(7)
_cell_length_b                   11.8519(7)
_cell_length_c                   14.5940(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.371(2)
_cell_angle_gamma                90.00
_cell_volume                     1969.03(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    659
_cell_measurement_theta_min      4
_cell_measurement_theta_max      23

_exptl_crystal_description       fragment
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6275
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_process_details   
;
(SADABS; Sheldrick, 1996)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'ImuS microsource'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  ' BRUKER ApexII X8'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            24370
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         5.02
_diffrn_reflns_theta_max         62.43
_reflns_number_total             3115
_reflns_number_gt                2989
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
;
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 0.001 0.024 0.466 969 294 ' '
_platon_squeeze_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. 
;

_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)+(0.0408P)²+7.9879P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3115
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1369
_refine_ls_wR_factor_gt          0.1363
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.54705(4) 0.07056(4) -0.04209(4) 0.01257(19) Uani 1 1 d . . .
O1 O 0.5173(3) -0.0480(2) -0.1439(2) 0.0250(6) Uani 1 1 d . . .
O2 O 0.6906(2) -0.0111(2) 0.0443(2) 0.0253(7) Uani 1 1 d . . .
O3 O 0.5677(3) 0.1656(2) 0.0738(2) 0.0260(7) Uani 1 1 d . . .
O4 O 0.3869(2) 0.1302(2) -0.1184(2) 0.0240(6) Uani 1 1 d . . .
C1 C 0.6968(3) -0.0911(3) 0.1033(3) 0.0157(8) Uani 1 1 d . . .
C2 C 0.8153(3) -0.1435(3) 0.1580(3) 0.0172(8) Uani 1 1 d . . .
C3 C 0.6634(3) 0.2758(3) 0.2662(3) 0.0215(9) Uani 1 1 d . . .
H3 H 0.7218 0.2574 0.2458 0.026 Uiso 1 1 calc R . .
C4 C 0.5556(3) 0.2240(3) 0.2220(3) 0.0203(8) Uani 1 1 d . . .
C5 C 0.5334(3) 0.1391(3) 0.1398(3) 0.0177(8) Uani 1 1 d . . .
C6 C 0.4664(3) 0.2514(4) 0.2501(3) 0.0218(9) Uani 1 1 d . . .
H6 H 0.3946 0.2142 0.2206 0.026 Uiso 1 1 calc R . .
C7 C 0.4850(3) 0.3346(4) 0.3225(3) 0.0234(9) Uani 1 1 d . . .
C8 C 0.9050(3) -0.1142(3) 0.1313(3) 0.0214(9) Uani 1 1 d . . .
H8 H 0.8915 -0.0596 0.0818 0.026 Uiso 1 1 calc R . .
N1 N 0.8956(3) 0.1239(3) -0.1529(3) 0.0284(8) Uani 1 1 d . . .
H1 H 0.8932 0.0520 -0.1464 0.034 Uiso 1 1 calc R . .
C9 C 0.8118(3) 0.1854(4) -0.1380(3) 0.0202(8) Uani 1 1 d . . .
C10 C 0.8035(4) 0.3018(4) -0.1362(3) 0.0264(9) Uani 1 1 d . . .
H10 H 0.8570 0.3450 -0.1493 0.032 Uiso 1 1 calc R . .
N2 N 0.7221(3) 0.3546(3) -0.1163(3) 0.0293(8) Uani 1 1 d . . .
C11 C 0.6466(4) 0.2904(3) -0.0993(3) 0.0253(9) Uani 1 1 d . . .
H11 H 0.5886 0.3269 -0.0871 0.030 Uiso 1 1 calc R . .
N3 N 0.6463(3) 0.1768(3) -0.0982(2) 0.0173(7) Uani 1 1 d . . .
C12 C 0.7291(3) 0.1257(3) -0.1169(3) 0.0172(8) Uani 1 1 d . . .
H12 H 0.7321 0.0473 -0.1158 0.021 Uiso 1 1 calc R . .


_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 O3 1.954(3) . ?
Cu1 O2 1.960(3) . ?
Cu1 O1 1.961(3) . ?
Cu1 O4 1.971(3) . ?
Cu1 N3 2.167(3) . ?
Cu1 Cu1 2.6382(10) 3_655 ?
O1 C5 1.268(5) 3_655 ?
O2 C1 1.260(5) . ?
O3 C5 1.253(5) . ?
O4 C1 1.255(5) 3_655 ?
C1 O4 1.255(5) 3_655 ?
C1 C2 1.493(5) . ?
C2 C8 1.389(5) . ?
C2 C3 1.399(5) 2_645 ?
C3 C4 1.374(6) . ?
C3 C2 1.399(5) 2_655 ?
C4 C6 1.390(5) . ?
C4 C5 1.497(5) . ?
C5 O1 1.268(5) 3_655 ?
C6 C7 1.390(6) . ?
C7 C8 1.394(6) 2_655 ?
C7 N1 1.409(5) 4_566 ?
C8 C7 1.394(6) 2_645 ?
N1 C9 1.374(5) . ?
N1 C7 1.409(5) 4_665 ?
C9 C10 1.384(6) . ?
C9 C12 1.399(5) . ?
C10 N2 1.335(6) . ?
N2 C11 1.322(5) . ?
C11 N3 1.346(5) . ?
N3 C12 1.332(5) . ?

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
O3 Cu1 O2 89.08(13) . . ?
O3 Cu1 O1 168.50(12) . . ?
O2 Cu1 O1 87.56(13) . . ?
O3 Cu1 O4 90.38(13) . . ?
O2 Cu1 O4 168.33(11) . . ?
O1 Cu1 O4 90.69(13) . . ?
O3 Cu1 N3 96.17(12) . . ?
O2 Cu1 N3 90.42(11) . . ?
O1 Cu1 N3 94.85(12) . . ?
O4 Cu1 N3 101.24(11) . . ?
O3 Cu1 Cu1 83.23(8) . 3_655 ?
O2 Cu1 Cu1 82.09(8) . 3_655 ?
O1 Cu1 Cu1 85.41(8) . 3_655 ?
O4 Cu1 Cu1 86.27(8) . 3_655 ?
N3 Cu1 Cu1 172.49(9) . 3_655 ?
C5 O1 Cu1 120.7(2) 3_655 . ?
C1 O2 Cu1 125.5(2) . . ?
C5 O3 Cu1 124.0(3) . . ?
C1 O4 Cu1 120.2(2) 3_655 . ?
O4 C1 O2 125.9(3) 3_655 . ?
O4 C1 C2 118.4(3) 3_655 . ?
O2 C1 C2 115.7(3) . . ?
C8 C2 C3 119.3(3) . 2_645 ?
C8 C2 C1 119.5(3) . . ?
C3 C2 C1 121.1(3) 2_645 . ?
C4 C3 C2 119.6(4) . 2_655 ?
C3 C4 C6 121.2(4) . . ?
C3 C4 C5 118.9(3) . . ?
C6 C4 C5 119.8(3) . . ?
O3 C5 O1 126.6(4) . 3_655 ?
O3 C5 C4 116.1(3) . . ?
O1 C5 C4 117.3(3) 3_655 . ?
C7 C6 C4 119.8(4) . . ?
C6 C7 C8 119.0(4) . 2_655 ?
C6 C7 N1 123.3(4) . 4_566 ?
C8 C7 N1 117.6(4) 2_655 4_566 ?
C2 C8 C7 121.0(4) . 2_645 ?
C9 N1 C7 127.4(4) . 4_665 ?
N1 C9 C10 127.0(4) . . ?
N1 C9 C12 117.5(4) . . ?
C10 C9 C12 115.4(4) . . ?
N2 C10 C9 122.9(4) . . ?
C11 N2 C10 116.8(4) . . ?
N2 C11 N3 125.8(4) . . ?
C12 N3 C11 116.4(3) . . ?
C12 N3 Cu1 116.3(3) . . ?
C11 N3 Cu1 126.3(3) . . ?
N3 C12 C9 122.6(4) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        62.43
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.099
# start Validation Reply Form
_vrf_THETM01_rtl-MOF-4_Prof.Eddaoudi_KAUST 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Due to poor quality of the crystal
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eea-MOF-4_Prof.Eddaoudi_KAUST
_database_code_depnum_ccdc_archive 'CCDC 1044642'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H7 Cu N2 O5'
_chemical_formula_sum            'C14 H7 Cu N2 O5'
_chemical_formula_weight         346.76

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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           '  hexagonal '
_symmetry_space_group_name_H-M   ' R -3 m '


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

_cell_length_a                   18.7846(11)
_cell_length_b                   18.7846(11)
_cell_length_c                   37.823(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     11558.3(12)
_cell_formula_units_Z            18
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       fragment
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3132
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8777
_exptl_absorpt_correction_T_max  0.9361
_exptl_absorpt_process_details   
;
(SADABS; Sheldrick, 1996)
;
_exptl_special_details           
; 
?  
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'ImuS microsource'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  ' BRUKER ApexII X8'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            11190
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         66.47
_reflns_number_total             2462
_reflns_number_gt                1950
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
;
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 -0.070 -0.063 -0.004 6460 1719 ' '
_platon_squeeze_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. 
;

_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2462
_refine_ls_number_parameters     125
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.2213
_refine_ls_wR_factor_gt          0.2171
_refine_ls_goodness_of_fit_ref   1.659
_refine_ls_restrained_S_all      1.659
_refine_ls_shift/su_max          0.003
_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 1.14379(2) 0.28758(4) 0.804068(17) 0.0351(3) Uani 1 2 d S . .
C2 C 1.1206(3) 0.4277(2) 0.80968(10) 0.0457(11) Uani 1 1 d . . .
N1 N 1.12146(15) 0.2429(3) 0.74975(11) 0.0423(12) Uani 1 2 d S . .
O11 O 1.1506(2) 0.44535(17) 0.84004(7) 0.0501(8) Uani 1 1 d . . .
O12 O 1.1107(3) 0.3677(2) 0.79143(7) 0.0615(10) Uani 1 1 d . . .
C3 C 1.0939(3) 0.4832(3) 0.79334(11) 0.0498(11) Uani 1 1 d . . .
C4 C 1.1123(4) 0.5561(2) 0.80986(15) 0.0454(14) Uani 1 2 d S . .
H4 H 1.1369 0.5685 0.8320 0.068 Uiso 1 2 calc SR . .
C7 C 1.0355(6) 0.5177(3) 0.7442(2) 0.074(3) Uani 1 2 d S . .
C8 C 1.0549(4) 0.4637(3) 0.76076(12) 0.0641(15) Uani 1 1 d . . .
H8 H 1.0418 0.4142 0.7499 0.096 Uiso 1 1 calc R . .
C1 C 1.1970(9) 0.3011(11) 0.6414(3) 0.113(6) Uani 0.50 1 d PDU . -1
C5 C 1.1848(4) 0.2485(4) 0.73240(16) 0.100(2) Uani 1 1 d . . .
H5 H 1.2214 0.2480 0.7488 0.150 Uiso 1 1 calc R A 1
C10 C 1.1663(7) 0.2746(9) 0.6787(3) 0.060(3) Uani 0.50 1 d PDU . -1
C11A C 1.2152(9) 0.2545(8) 0.7013(3) 0.072(3) Uani 0.50 1 d P . 1
H11A H 1.2590 0.2474 0.6949 0.108 Uiso 0.50 1 calc PR . 1
C11B C 1.1812(10) 0.2730(10) 0.6922(3) 0.072(3) Uani 0.50 1 d P . 2
H11B H 1.2184 0.2841 0.6739 0.108 Uiso 0.50 1 calc PR . 2
N2 N 0.9990(7) 0.4995(3) 0.71059(18) 0.100(3) Uani 1 2 d S . .
O1 O 1.2505(8) 0.2694(9) 0.6267(3) 0.198(8) Uani 0.50 1 d PD . .


_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 O11 1.929(3) 16_556 ?
Cu1 O11 1.929(3) 31_756 ?
Cu1 O12 1.954(3) 22_755 ?
Cu1 O12 1.954(3) . ?
Cu1 N1 2.179(4) . ?
Cu1 Cu1 2.6677(14) 31_756 ?
C2 O11 1.249(5) . ?
C2 O12 1.254(5) . ?
C2 C3 1.498(6) . ?
N1 C5 1.315(7) . ?
N1 C5 1.315(7) 22_755 ?
O11 Cu1 1.929(3) 31_756 ?
C3 C4 1.383(5) . ?
C3 C8 1.385(6) . ?
C4 C3 1.383(5) 23 ?
C7 C8 1.388(6) 23 ?
C7 C8 1.388(6) . ?
C7 N2 1.404(9) . ?
C1 N2 1.232(13) 27_546 ?
C1 O1 1.506(9) . ?
C1 C10 1.511(9) . ?
C5 C11A 1.287(12) . ?
C5 C11B 1.600(13) . ?
C10 C11A 1.437(15) . ?
C11B C11B 1.68(3) 22_755 ?
N2 C1 1.232(13) 26_566 ?
N2 C1 1.232(13) 12_546 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Cu1 O11 89.1(2) 16_556 31_756 ?
O11 Cu1 O12 167.07(12) 16_556 22_755 ?
O11 Cu1 O12 89.27(16) 31_756 22_755 ?
O11 Cu1 O12 89.27(16) 16_556 . ?
O11 Cu1 O12 167.07(12) 31_756 . ?
O12 Cu1 O12 89.4(2) 22_755 . ?
O11 Cu1 N1 103.33(13) 16_556 . ?
O11 Cu1 N1 103.33(13) 31_756 . ?
O12 Cu1 N1 89.52(12) 22_755 . ?
O12 Cu1 N1 89.52(12) . . ?
O11 Cu1 Cu1 86.84(9) 16_556 31_756 ?
O11 Cu1 Cu1 86.84(9) 31_756 31_756 ?
O12 Cu1 Cu1 80.26(9) 22_755 31_756 ?
O12 Cu1 Cu1 80.26(9) . 31_756 ?
N1 Cu1 Cu1 165.55(14) . 31_756 ?
O11 C2 O12 126.1(4) . . ?
O11 C2 C3 117.3(4) . . ?
O12 C2 C3 116.6(4) . . ?
C5 N1 C5 119.5(7) . 22_755 ?
C5 N1 Cu1 116.6(3) . . ?
C5 N1 Cu1 116.6(3) 22_755 . ?
C2 O11 Cu1 120.1(3) . 31_756 ?
C2 O12 Cu1 126.6(3) . . ?
C4 C3 C8 120.1(4) . . ?
C4 C3 C2 119.9(4) . . ?
C8 C3 C2 119.9(4) . . ?
C3 C4 C3 119.9(6) . 23 ?
C8 C7 C8 119.3(6) 23 . ?
C8 C7 N2 120.3(3) 23 . ?
C8 C7 N2 120.3(3) . . ?
C3 C8 C7 120.3(5) . . ?
N2 C1 O1 122.9(9) 27_546 . ?
N2 C1 C10 119.8(11) 27_546 . ?
O1 C1 C10 115.8(11) . . ?
C11A C5 N1 143.7(9) . . ?
C11A C5 C11B 35.6(8) . . ?
N1 C5 C11B 109.4(9) . . ?
C11A C10 C1 117.0(10) . . ?
C5 C11A C10 104.7(11) . . ?
C5 C11B C11B 100.7(7) . 22_755 ?
C1 N2 C1 90.3(12) 26_566 12_546 ?
C1 N2 C7 133.8(6) 26_566 . ?
C1 N2 C7 133.8(6) 12_546 . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        66.47
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.080
