# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Im-MOF-3
_database_code_depnum_ccdc_archive 'CCDC 1526689'
_audit_update_record             
;
2017-01-11 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_Im-MOF-3            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.917 Note
RESPONSE: The crystal was small and produced very weak reflections
at higher diffraction angles which were not included for refinements.
;
_vrf_THETM01_Im-MOF-3            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystal was small and produced very weak reflections
at higher diffraction angles which were not included for refinements.
;
_vrf_PLAT231_Im-MOF-3            
;
PROBLEM: Hirshfeld Test (Solvent)   N3S    --  C15S    ..       16.5 s.u.  
RESPONSE: These atoms belong to a disordered NMP molecule which is
occluded in a void space and shows large thermal vibration. A soft
restraint (SIMU) was applied to make the N3S atom have a physically
resonable thermal ellipsoid. But this restraint did not work properly.
;
_vrf_PLAT234_Im-MOF-3            
;
PROBLEM: Large Hirshfeld Difference N3S    --  C11S    ..       0.28 Ang.  
RESPONSE: the same response as that in vrf_PLAT231
;
_vrf_PLAT911_Im-MOF-3            
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.556        386 Report
RESPONSE: It is assumed that the detector in the synchrotron facility could
not cover an entire reciprocal space produced by the mounted crystal during
data collection processes.
;
#==============================================================================
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H19 Cl Cu2 N3 O5, 2(C5 H9 N O), H2 O'
_chemical_formula_sum            'C32 H39 Cl Cu2 N5 O8'
_chemical_formula_weight         784.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0010 '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 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1230 0.1260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3550 1.0370 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.1080(18)
_cell_length_b                   25.909(5)
_cell_length_c                   14.588(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.69(3)
_cell_angle_gamma                90
_cell_volume                     3419.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.65

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             1620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.992
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9367
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.62998
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'ADSC Q210 CCD area-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14913
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.333
_diffrn_reflns_theta_max         20.510
_diffrn_reflns_theta_full        20.510
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.917
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.917
_reflns_number_total             4513
_reflns_number_gt                3571
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
PAL BL2D-SMDC (Shin et al., 2016a)
;
_computing_cell_refinement       
;
HKL3000SM (Otwinowski & Minor, 1997)
;
_computing_data_reduction        
;
HKL3000SM (Otwinowski & Minor, 1997)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1036P)²+16.5524P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4513
_refine_ls_number_parameters     439
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1878
_refine_ls_wR_factor_gt          0.1752
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.09821(8) 0.49267(3) 0.92671(6) 0.0361(3) Uani 1 1 d . . . . .
Cu2 Cu 0.48588(10) 0.23871(3) 0.78160(7) 0.0526(3) Uani 1 1 d . . . . .
Cl1 Cl 0.3322(2) 0.18718(7) 0.82867(17) 0.0664(6) Uani 1 1 d . . . . .
O1W O 0.5676(9) 0.1589(3) 0.0282(5) 0.087(2) Uani 1 1 d D . . . .
H1W H 0.512(9) 0.166(4) -0.021(4) 0.104 Uiso 1 1 d D U . . .
H2W H 0.643(7) 0.143(4) 0.013(6) 0.104 Uiso 1 1 d D U . . .
O1 O 0.2262(5) 0.47240(19) 0.9946(4) 0.0512(12) Uani 1 1 d . . . . .
O2 O 0.0611(5) 0.45620(17) 0.8725(3) 0.0489(12) Uani 1 1 d . . . . .
O3 O 1.0286(5) 0.05997(16) 0.6122(3) 0.0474(12) Uani 1 1 d . . . . .
O4 O 0.8602(6) 0.07155(17) 0.4901(4) 0.0547(13) Uani 1 1 d . . . . .
N1 N 0.6356(6) 0.33687(18) 0.7687(4) 0.0386(13) Uani 1 1 d . . . . .
N2 N 0.7586(6) 0.27664(19) 0.7137(4) 0.0405(13) Uani 1 1 d . . . . .
C1 C 0.6275(8) 0.2858(2) 0.7472(5) 0.0414(16) Uani 1 1 d . . . . .
C2 C 0.7691(8) 0.3579(2) 0.7522(5) 0.0436(17) Uani 1 1 d . . . . .
H2 H 0.8000 0.3926 0.7635 0.052 Uiso 1 1 calc R U . . .
C3 C 0.8471(8) 0.3204(2) 0.7175(5) 0.0432(17) Uani 1 1 d . . . . .
H3 H 0.9435 0.3231 0.6992 0.052 Uiso 1 1 calc R U . . .
C4 C 0.5191(7) 0.3656(2) 0.8042(5) 0.0393(16) Uani 1 1 d . . . . .
C5 C 0.5581(7) 0.4002(2) 0.8744(5) 0.0391(16) Uani 1 1 d . . . . .
H5 H 0.6588 0.4044 0.8985 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4502(7) 0.4286(2) 0.9095(5) 0.0405(16) Uani 1 1 d . . . . .
H6 H 0.4769 0.4524 0.9581 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3035(7) 0.4231(2) 0.8749(5) 0.0381(16) Uani 1 1 d . . . . .
C8 C 0.2650(8) 0.3883(2) 0.8028(5) 0.0439(16) Uani 1 1 d . . . . .
H8 H 0.1644 0.3846 0.7779 0.053 Uiso 1 1 calc R U . . .
C9 C 0.3730(8) 0.3589(2) 0.7674(5) 0.0410(16) Uani 1 1 d . . . . .
H9 H 0.3474 0.3348 0.7192 0.049 Uiso 1 1 calc R U . . .
C10 C 0.1864(8) 0.4529(2) 0.9172(5) 0.0381(16) Uani 1 1 d . . . . .
C11 C 0.8006(7) 0.2281(2) 0.6783(5) 0.0396(16) Uani 1 1 d . . . . .
C12 C 0.9446(7) 0.2110(2) 0.6980(5) 0.0405(16) Uani 1 1 d . . . . .
H12 H 1.0152 0.2311 0.7357 0.049 Uiso 1 1 calc R U . . .
C13 C 0.9849(7) 0.1639(2) 0.6618(5) 0.0409(16) Uani 1 1 d . . . . .
H13 H 1.0831 0.1515 0.6759 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8827(7) 0.1351(2) 0.6056(5) 0.0363(15) Uani 1 1 d . . . . .
C15 C 0.7383(8) 0.1532(2) 0.5870(5) 0.0491(18) Uani 1 1 d . . . . .
H15 H 0.6675 0.1334 0.5489 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6968(8) 0.1993(3) 0.6232(5) 0.0469(18) Uani 1 1 d . . . . .
H16 H 0.5979 0.2113 0.6105 0.056 Uiso 1 1 calc R U . . .
C17 C 0.9276(7) 0.0850(2) 0.5661(5) 0.0383(16) Uani 1 1 d . . . . .
O1S O -0.2482(5) 0.48495(15) 0.8013(3) 0.0409(11) Uani 1 1 d D . . . .
N1S N -0.4341(7) 0.5059(2) 0.6910(5) 0.0519(16) Uani 1 1 d D . . . .
C1S C -0.3499(8) 0.5135(2) 0.7681(5) 0.0424(16) Uani 1 1 d D . . . .
C2S C -0.3983(9) 0.5638(3) 0.8108(6) 0.057(2) Uani 1 1 d D . . . .
H2S1 H -0.4072 0.5593 0.8773 0.068 Uiso 1 1 calc R U . . .
H2S2 H -0.3273 0.5920 0.8031 0.068 Uiso 1 1 calc R U . . .
C3S C -0.5465(9) 0.5749(3) 0.7573(6) 0.064(2) Uani 1 1 d D . . . .
H3S1 H -0.5619 0.6125 0.7489 0.077 Uiso 1 1 calc R U . . .
H3S2 H -0.6276 0.5606 0.7893 0.077 Uiso 1 1 calc R U . . .
C4S C -0.5395(10) 0.5480(3) 0.6642(6) 0.070(2) Uani 1 1 d D . . . .
H4S1 H -0.6374 0.5344 0.6387 0.084 Uiso 1 1 calc R U . . .
H4S2 H -0.5021 0.5715 0.6187 0.084 Uiso 1 1 calc R U . . .
C5S C -0.4196(10) 0.4640(3) 0.6268(6) 0.063(2) Uani 1 1 d D . . . .
H5S1 H -0.4966 0.4671 0.5742 0.094 Uiso 1 1 calc R U . . .
H5S2 H -0.3221 0.4657 0.6048 0.094 Uiso 1 1 calc R U . . .
H5S3 H -0.4304 0.4310 0.6580 0.094 Uiso 1 1 calc R U . . .
O2S O 0.1134(6) 0.1902(2) 1.0952(4) 0.0668(16) Uani 1 1 d . . . . .
N2S N 0.0531(7) 0.2506(2) 0.9827(5) 0.0559(17) Uani 1 1 d . . . . .
C6S C 0.1434(9) 0.2278(3) 1.0484(6) 0.0547(19) Uani 1 1 d . . . . .
C7S C 0.2895(9) 0.2555(3) 1.0602(6) 0.062(2) Uani 1 1 d . . . . .
H7S1 H 0.3691 0.2330 1.0419 0.074 Uiso 1 1 calc R U . . .
H7S2 H 0.3156 0.2663 1.1252 0.074 Uiso 1 1 calc R U . . .
C8S C 0.2671(10) 0.3021(3) 0.9972(6) 0.067(2) Uani 1 1 d . . . . .
H8S1 H 0.3491 0.3052 0.9585 0.080 Uiso 1 1 calc R U . . .
H8S2 H 0.2625 0.3342 1.0337 0.080 Uiso 1 1 calc R U . . .
C9S C 0.1192(9) 0.2927(3) 0.9366(6) 0.059(2) Uani 1 1 d . . . . .
H9S1 H 0.0558 0.3238 0.9341 0.071 Uiso 1 1 calc R U . . .
H9S2 H 0.1358 0.2829 0.8730 0.071 Uiso 1 1 calc R U . . .
C10S C -0.0965(10) 0.2341(4) 0.9528(7) 0.076(3) Uani 1 1 d . . . . .
H10A H -0.1405 0.2570 0.9036 0.114 Uiso 1 1 calc R U . . .
H10B H -0.0954 0.1987 0.9294 0.114 Uiso 1 1 calc R U . . .
H10C H -0.1551 0.2355 1.0050 0.114 Uiso 1 1 calc R U . . .
O3S O -0.1989(8) 0.0921(3) 0.9881(5) 0.087(2) Uani 1 1 d D . . . .
N3S N 0.0318(12) 0.0783(4) 0.9507(10) 0.180(7) Uani 1 1 d D U . . .
C11S C -0.0678(13) 0.0811(4) 1.0024(10) 0.120(5) Uani 1 1 d D U . . .
C12S C 0.0110(14) 0.0653(5) 1.1034(8) 0.105(4) Uani 1 1 d D . . . .
H12A H 0.0154 0.0950 1.1463 0.126 Uiso 1 1 calc R U . . .
H12B H -0.0417 0.0365 1.1297 0.126 Uiso 1 1 calc R U . . .
C13S C 0.1589(18) 0.0497(7) 1.0849(12) 0.173(8) Uani 1 1 d D . . . .
H13A H 0.1680 0.0117 1.0876 0.208 Uiso 1 1 calc R U . . .
H13B H 0.2342 0.0648 1.1317 0.208 Uiso 1 1 calc R U . . .
C14S C 0.1839(13) 0.0698(5) 0.9850(11) 0.119(5) Uani 1 1 d D . . . .
H14A H 0.2426 0.1020 0.9874 0.143 Uiso 1 1 calc R U . . .
H14B H 0.2305 0.0433 0.9489 0.143 Uiso 1 1 calc R U . . .
C15S C 0.013(2) 0.0902(7) 0.8523(9) 0.217(12) Uani 1 1 d D . . . .
H15A H 0.1066 0.0851 0.8270 0.326 Uiso 1 1 calc R U . . .
H15B H -0.0625 0.0673 0.8207 0.326 Uiso 1 1 calc R U . . .
H15C H -0.0191 0.1261 0.8432 0.326 Uiso 1 1 calc R U . . .


_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 O1 1.951(5) 3_567 ?
Cu1 O3 1.962(4) 2_656 ?
Cu1 O4 1.962(5) 4_466 ?
Cu1 O2 1.973(5) . ?
Cu1 O1S 2.161(5) . ?
Cu1 Cu1 2.6505(18) 3_567 ?
Cu2 C1 1.884(7) . ?
Cu2 Cl1 2.107(2) . ?
O1W H1W 0.856(10) . ?
O1W H2W 0.854(11) . ?
O1 C10 1.251(8) . ?
O1 Cu1 1.951(5) 3_567 ?
O2 C10 1.250(8) . ?
O3 C17 1.255(8) . ?
O3 Cu1 1.962(4) 2_646 ?
O4 C17 1.252(8) . ?
O4 Cu1 1.962(5) 4_665 ?
N1 C1 1.361(8) . ?
N1 C2 1.379(8) . ?
N1 C4 1.442(8) . ?
N2 C1 1.363(8) . ?
N2 C3 1.387(8) . ?
N2 C11 1.428(8) . ?
C2 C3 1.339(9) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.376(9) . ?
C4 C9 1.386(10) . ?
C5 C6 1.374(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(10) . ?
C7 C10 1.506(9) . ?
C8 C9 1.389(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.382(9) . ?
C11 C16 1.386(10) . ?
C12 C13 1.397(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(10) . ?
C14 C17 1.496(9) . ?
C15 C16 1.377(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
O1S C1S 1.239(8) . ?
N1S C1S 1.301(9) . ?
N1S C5S 1.450(9) . ?
N1S C4S 1.474(9) . ?
C1S C2S 1.531(9) . ?
C2S C3S 1.506(10) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.535(11) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
O2S C6S 1.237(9) . ?
N2S C6S 1.327(10) . ?
N2S C10S 1.446(11) . ?
N2S C9S 1.450(10) . ?
C6S C7S 1.504(11) . ?
C7S C8S 1.519(11) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S C9S 1.542(12) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
O3S C11S 1.222(12) . ?
N3S C11S 1.247(13) . ?
N3S C14S 1.434(13) . ?
N3S C15S 1.458(15) . ?
C11S C12S 1.614(15) . ?
C12S C13S 1.461(15) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C13S C14S 1.588(16) . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?

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 O3 89.6(2) 3_567 2_656 ?
O1 Cu1 O4 87.4(2) 3_567 4_466 ?
O3 Cu1 O4 167.7(2) 2_656 4_466 ?
O1 Cu1 O2 167.4(2) 3_567 . ?
O3 Cu1 O2 91.8(2) 2_656 . ?
O4 Cu1 O2 88.5(2) 4_466 . ?
O1 Cu1 O1S 100.3(2) 3_567 . ?
O3 Cu1 O1S 91.78(18) 2_656 . ?
O4 Cu1 O1S 100.52(19) 4_466 . ?
O2 Cu1 O1S 92.17(19) . . ?
O1 Cu1 Cu1 81.49(16) 3_567 3_567 ?
O3 Cu1 Cu1 84.00(14) 2_656 3_567 ?
O4 Cu1 Cu1 83.73(15) 4_466 3_567 ?
O2 Cu1 Cu1 86.19(15) . 3_567 ?
O1S Cu1 Cu1 175.42(12) . 3_567 ?
C1 Cu2 Cl1 176.4(2) . . ?
H1W O1W H2W 107(5) . . ?
C10 O1 Cu1 126.1(5) . 3_567 ?
C10 O2 Cu1 119.5(4) . . ?
C17 O3 Cu1 123.0(4) . 2_646 ?
C17 O4 Cu1 123.4(4) . 4_665 ?
C1 N1 C2 111.7(5) . . ?
C1 N1 C4 124.3(5) . . ?
C2 N1 C4 124.0(5) . . ?
C1 N2 C3 111.9(5) . . ?
C1 N2 C11 124.4(5) . . ?
C3 N2 C11 123.6(5) . . ?
N2 C1 N1 103.0(5) . . ?
N2 C1 Cu2 129.7(4) . . ?
N1 C1 Cu2 126.1(5) . . ?
C3 C2 N1 107.2(5) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 106.1(6) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
C5 C4 C9 121.5(6) . . ?
C5 C4 N1 117.9(6) . . ?
C9 C4 N1 120.6(6) . . ?
C4 C5 C6 119.5(7) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 120.8(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 119.3(6) . . ?
C6 C7 C10 119.9(6) . . ?
C8 C7 C10 120.8(6) . . ?
C9 C8 C7 120.4(7) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C4 118.5(6) . . ?
C8 C9 H9 120.8 . . ?
C4 C9 H9 120.8 . . ?
O2 C10 O1 126.4(6) . . ?
O2 C10 C7 117.9(6) . . ?
O1 C10 C7 115.6(7) . . ?
C12 C11 C16 121.0(6) . . ?
C12 C11 N2 119.7(6) . . ?
C16 C11 N2 119.3(6) . . ?
C11 C12 C13 119.1(6) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 120.5(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.2(6) . . ?
C13 C14 C17 120.1(6) . . ?
C15 C14 C17 120.8(6) . . ?
C16 C15 C14 120.9(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C11 119.4(6) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
O3 C17 O4 125.7(6) . . ?
O3 C17 C14 117.2(6) . . ?
O4 C17 C14 117.0(6) . . ?
C1S O1S Cu1 130.2(4) . . ?
C1S N1S C5S 125.6(6) . . ?
C1S N1S C4S 114.7(6) . . ?
C5S N1S C4S 119.2(6) . . ?
O1S C1S N1S 125.9(6) . . ?
O1S C1S C2S 126.0(6) . . ?
N1S C1S C2S 108.1(6) . . ?
C3S C2S C1S 103.6(6) . . ?
C3S C2S H2S1 111.0 . . ?
C1S C2S H2S1 111.0 . . ?
C3S C2S H2S2 111.0 . . ?
C1S C2S H2S2 111.0 . . ?
H2S1 C2S H2S2 109.0 . . ?
C2S C3S C4S 104.1(6) . . ?
C2S C3S H3S1 110.9 . . ?
C4S C3S H3S1 110.9 . . ?
C2S C3S H3S2 110.9 . . ?
C4S C3S H3S2 110.9 . . ?
H3S1 C3S H3S2 108.9 . . ?
N1S C4S C3S 101.2(6) . . ?
N1S C4S H4S1 111.5 . . ?
C3S C4S H4S1 111.5 . . ?
N1S C4S H4S2 111.5 . . ?
C3S C4S H4S2 111.5 . . ?
H4S1 C4S H4S2 109.3 . . ?
N1S C5S H5S1 109.5 . . ?
N1S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
N1S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C6S N2S C10S 124.7(7) . . ?
C6S N2S C9S 114.5(7) . . ?
C10S N2S C9S 120.7(7) . . ?
O2S C6S N2S 126.2(8) . . ?
O2S C6S C7S 124.2(8) . . ?
N2S C6S C7S 109.6(7) . . ?
C6S C7S C8S 104.8(7) . . ?
C6S C7S H7S1 110.8 . . ?
C8S C7S H7S1 110.8 . . ?
C6S C7S H7S2 110.8 . . ?
C8S C7S H7S2 110.8 . . ?
H7S1 C7S H7S2 108.9 . . ?
C7S C8S C9S 105.5(6) . . ?
C7S C8S H8S1 110.6 . . ?
C9S C8S H8S1 110.6 . . ?
C7S C8S H8S2 110.6 . . ?
C9S C8S H8S2 110.6 . . ?
H8S1 C8S H8S2 108.8 . . ?
N2S C9S C8S 103.7(6) . . ?
N2S C9S H9S1 111.0 . . ?
C8S C9S H9S1 111.0 . . ?
N2S C9S H9S2 111.0 . . ?
C8S C9S H9S2 111.0 . . ?
H9S1 C9S H9S2 109.0 . . ?
N2S C10S H10A 109.5 . . ?
N2S C10S H10B 109.5 . . ?
H10A C10S H10B 109.5 . . ?
N2S C10S H10C 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
C11S N3S C14S 122.6(14) . . ?
C11S N3S C15S 124.8(15) . . ?
C14S N3S C15S 112.1(13) . . ?
O3S C11S N3S 132.5(14) . . ?
O3S C11S C12S 122.5(11) . . ?
N3S C11S C12S 105.0(11) . . ?
C13S C12S C11S 102.9(10) . . ?
C13S C12S H12A 111.2 . . ?
C11S C12S H12A 111.2 . . ?
C13S C12S H12B 111.2 . . ?
C11S C12S H12B 111.2 . . ?
H12A C12S H12B 109.1 . . ?
C12S C13S C14S 108.2(11) . . ?
C12S C13S H13A 110.1 . . ?
C14S C13S H13A 110.1 . . ?
C12S C13S H13B 110.1 . . ?
C14S C13S H13B 110.1 . . ?
H13A C13S H13B 108.4 . . ?
N3S C14S C13S 97.7(10) . . ?
N3S C14S H14A 112.2 . . ?
C13S C14S H14A 112.2 . . ?
N3S C14S H14B 112.2 . . ?
C13S C14S H14B 112.2 . . ?
H14A C14S H14B 109.8 . . ?
N3S C15S H15A 109.5 . . ?
N3S C15S H15B 109.5 . . ?
H15A C15S H15B 109.5 . . ?
N3S C15S H15C 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W Cl1 0.856(10) 2.630(13) 3.486(8) 178(10) 1_554
O1W H2W O3S 0.854(11) 2.02(3) 2.856(10) 168(11) 1_654

_refine_diff_density_max         2.193
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_ImMOF1
_database_code_depnum_ccdc_archive 'CCDC 1526690'
_audit_update_record             
;
2017-01-11 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;
#==============================================================================

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C22 H20 Cu N3 O5), 2(Cl O4), C7 H7, 2(C5 H9 N O)'
_chemical_formula_sum            'C30.50 H32.50 Cl Cu N4 O10'
_chemical_formula_weight         714.09

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.2442(4)
_cell_length_b                   26.9115(13)
_cell_length_c                   13.1670(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.408(2)
_cell_angle_gamma                90
_cell_volume                     3275.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3733
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      26.21

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             1478
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.810
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9734
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15166
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.330
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5856
_reflns_number_gt                4061
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+9.3988P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5856
_refine_ls_number_parameters     489
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1583
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.044
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.07805(6) 0.48982(2) 0.41888(4) 0.01010(17) Uani 1 1 d . . . . .
O1 O 0.2286(3) 0.52000(13) 0.5041(3) 0.0267(9) Uani 1 1 d . . . . .
O2 O 0.0968(4) 0.54038(13) 0.6388(3) 0.0277(9) Uani 1 1 d . . . . .
O4 O 0.8902(4) 0.92668(12) 1.0097(3) 0.0287(9) Uani 1 1 d . . . . .
O3 O 1.0187(4) 0.94383(11) 0.8722(3) 0.0262(9) Uani 1 1 d . . . . .
N1 N 0.6833(4) 0.65994(14) 0.7211(3) 0.0208(9) Uani 1 1 d . . . . .
N2 N 0.8066(4) 0.72377(14) 0.7698(3) 0.0226(10) Uani 1 1 d . . . . .
C1 C 0.6735(5) 0.70669(17) 0.7515(4) 0.0267(13) Uani 1 1 d . . . . .
H1 H 0.5863 0.7250 0.7590 0.032 Uiso 1 1 calc R U . . .
C2 C 0.8280(5) 0.64630(17) 0.7210(4) 0.0225(11) Uani 1 1 d . . . . .
H2 H 0.8659 0.6147 0.7033 0.027 Uiso 1 1 calc R U . . .
C3 C 0.9046(5) 0.68625(17) 0.7508(4) 0.0247(12) Uani 1 1 d . . . . .
H3 H 1.0068 0.6883 0.7576 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5631(5) 0.62881(16) 0.6914(4) 0.0201(11) Uani 1 1 d . . . . .
C5 C 0.5836(5) 0.59535(17) 0.6129(4) 0.0199(11) Uani 1 1 d . . . . .
H5 H 0.6752 0.5925 0.5811 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4689(5) 0.56632(16) 0.5816(4) 0.0192(11) Uani 1 1 d . . . . .
H6 H 0.4813 0.5432 0.5278 0.023 Uiso 1 1 calc R U . . .
C7 C 0.3361(5) 0.57057(16) 0.6281(4) 0.0184(11) Uani 1 1 d . . . . .
C8 C 0.3184(6) 0.60413(19) 0.7074(4) 0.0264(12) Uani 1 1 d . . . . .
H8 H 0.2270 0.6070 0.7394 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4325(6) 0.63344(19) 0.7402(4) 0.0308(13) Uani 1 1 d . . . . .
H9 H 0.4211 0.6561 0.7948 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2101(5) 0.54091(15) 0.5879(4) 0.0153(10) Uani 1 1 d . . . . .
C11 C 0.8404(5) 0.77288(17) 0.8072(4) 0.0236(12) Uani 1 1 d . . . . .
C12 C 0.9439(12) 0.8013(3) 0.7571(7) 0.028(2) Uani 0.738(14) 1 d . U P A 1
H12 H 0.9916 0.7891 0.6985 0.034 Uiso 0.738(14) 1 calc R U P A 1
C13 C 0.9746(12) 0.8477(3) 0.7955(7) 0.027(2) Uani 0.738(14) 1 d . U P A 1
H13 H 1.0448 0.8679 0.7629 0.032 Uiso 0.738(14) 1 calc R U P A 1
C14 C 0.9043(5) 0.86583(16) 0.8819(4) 0.0195(11) Uani 1 1 d . . . . .
C15 C 0.7999(13) 0.8364(4) 0.9267(8) 0.041(3) Uani 0.738(14) 1 d . U P A 1
H15 H 0.7498 0.8484 0.9845 0.050 Uiso 0.738(14) 1 calc R U P A 1
C16 C 0.7675(14) 0.7900(4) 0.8887(9) 0.045(3) Uani 0.738(14) 1 d . U P A 1
H16 H 0.6947 0.7703 0.9194 0.053 Uiso 0.738(14) 1 calc R U P A 1
C12' C 0.865(3) 0.8099(9) 0.7454(19) 0.028(4) Uani 0.262(14) 1 d . U P A 2
H12' H 0.8580 0.8047 0.6742 0.034 Uiso 0.262(14) 1 calc R U P A 2
C13' C 0.902(3) 0.8574(10) 0.783(2) 0.028(6) Uani 0.262(14) 1 d . U P A 2
H13' H 0.9258 0.8833 0.7368 0.034 Uiso 0.262(14) 1 calc R U P A 2
C15' C 0.873(3) 0.8284(9) 0.950(2) 0.027(6) Uani 0.262(14) 1 d . U P A 2
H15' H 0.8760 0.8349 1.0206 0.032 Uiso 0.262(14) 1 calc R U P A 2
C16' C 0.839(4) 0.7816(12) 0.916(3) 0.046(7) Uani 0.262(14) 1 d . U P A 2
H16' H 0.8141 0.7558 0.9618 0.055 Uiso 0.262(14) 1 calc R U P A 2
C17 C 0.9403(5) 0.91608(16) 0.9237(4) 0.0149(10) Uani 1 1 d . . . . .
Cl1 Cl 0.5789(3) 0.68567(7) 0.04024(17) 0.0745(7) Uani 1 1 d D . . . .
O5 O 0.7186(11) 0.6723(3) 0.0030(8) 0.168(4) Uani 1 1 d D . . . .
O6 O 0.5330(10) 0.6985(4) -0.0559(5) 0.081(4) Uani 0.661(11) 1 d D U P B 1
O7 O 0.6082(17) 0.7278(4) 0.0977(8) 0.112(5) Uani 0.661(11) 1 d D U P B 1
O8 O 0.518(2) 0.6446(5) 0.0827(12) 0.165(6) Uani 0.661(11) 1 d D U P B 1
O6' O 0.5116(17) 0.7343(5) 0.039(2) 0.118(11) Uani 0.339(11) 1 d D U P B 2
O7' O 0.626(2) 0.6778(9) 0.1404(11) 0.113(9) Uani 0.339(11) 1 d D U P B 2
O8' O 0.453(2) 0.6531(8) 0.034(2) 0.102(7) Uani 0.339(11) 1 d D U P B 2
O1S O 0.1982(3) 0.47408(11) 0.2858(2) 0.0199(8) Uani 1 1 d . . . . .
N1S N 0.3705(5) 0.48412(17) 0.1642(3) 0.0346(11) Uani 1 1 d . . . . .
C1S C 0.2997(6) 0.49775(19) 0.2482(4) 0.0276(12) Uani 1 1 d . . . . .
C2S C 0.3632(7) 0.5462(2) 0.2856(5) 0.0419(16) Uani 1 1 d . . . . .
H2S1 H 0.3773 0.5455 0.3602 0.050 Uiso 1 1 calc R U . . .
H2S2 H 0.2997 0.5745 0.2675 0.050 Uiso 1 1 calc R U . . .
C3S C 0.5083(8) 0.5498(3) 0.2309(5) 0.0519(18) Uani 1 1 d . . . . .
H3S1 H 0.5317 0.5847 0.2139 0.062 Uiso 1 1 calc R U . . .
H3S2 H 0.5875 0.5357 0.2729 0.062 Uiso 1 1 calc R U . . .
C4S C 0.4829(8) 0.5188(3) 0.1348(5) 0.0535(19) Uani 1 1 d . . . . .
H4S1 H 0.4503 0.5400 0.0776 0.064 Uiso 1 1 calc R U . . .
H4S2 H 0.5721 0.5011 0.1148 0.064 Uiso 1 1 calc R U . . .
C5S C 0.3261(7) 0.4433(2) 0.0978(5) 0.0437(16) Uani 1 1 d . . . . .
H5S1 H 0.3942 0.4404 0.0415 0.065 Uiso 1 1 calc R U . . .
H5S2 H 0.3253 0.4122 0.1366 0.065 Uiso 1 1 calc R U . . .
H5S3 H 0.2289 0.4499 0.0709 0.065 Uiso 1 1 calc R U . . .
O2S O 0.2163(4) 0.71705(16) 0.8138(4) 0.0496(12) Uani 1 1 d . . . . .
N2S N 0.2915(8) 0.7908(3) 0.8810(6) 0.0689(19) Uani 1 1 d . . . . .
C6S C 0.2268(7) 0.7463(2) 0.8855(6) 0.0482(18) Uani 1 1 d . . . . .
C7S C 0.1680(11) 0.7380(4) 0.9881(7) 0.099(4) Uani 1 1 d . . . . .
H7S1 H 0.2215 0.7113 1.0238 0.119 Uiso 1 1 calc R U . . .
H7S2 H 0.0642 0.7290 0.9847 0.119 Uiso 1 1 calc R U . . .
C8S C 0.1902(15) 0.7884(4) 1.0410(8) 0.114(4) Uani 1 1 d . . . . .
H8S1 H 0.2315 0.7836 1.1099 0.137 Uiso 1 1 calc R U . . .
H8S2 H 0.0969 0.8061 1.0472 0.137 Uiso 1 1 calc R U . . .
C9S C 0.2959(10) 0.8184(4) 0.9740(8) 0.099(4) Uani 1 1 d . . . . .
H9S1 H 0.2620 0.8529 0.9640 0.119 Uiso 1 1 calc R U . . .
H9S2 H 0.3946 0.8189 1.0037 0.119 Uiso 1 1 calc R U . . .
C10S C 0.3641(13) 0.8074(3) 0.7976(9) 0.108(4) Uani 1 1 d . . . . .
H10A H 0.4025 0.8407 0.8111 0.161 Uiso 1 1 calc R U . . .
H10B H 0.4441 0.7848 0.7826 0.161 Uiso 1 1 calc R U . . .
H10C H 0.2978 0.8087 0.7392 0.161 Uiso 1 1 calc R U . . .
C11S C 0.0002(13) 0.5268(4) 0.0925(6) 0.117(4) Uani 1 1 d D . . . .
H11S H 0.0001 0.5447 0.1547 0.140 Uiso 1 1 calc R U . . .
C12S C -0.0620(11) 0.4786(4) 0.0867(7) 0.121(5) Uani 1 1 d D . . . .
H12S H -0.1038 0.4644 0.1457 0.145 Uiso 1 1 calc R U . . .
C13S C -0.0629(13) 0.4519(3) -0.0035(10) 0.139(5) Uani 1 1 d D . . . .
C14S C -0.112(3) 0.4060(8) -0.013(2) 0.159(13) Uani 0.5 1 d . . P . .
H14A H -0.1016 0.3949 -0.0831 0.239 Uiso 0.5 1 calc R U P . .
H14B H -0.0568 0.3839 0.0323 0.239 Uiso 0.5 1 calc R U P . .
H14C H -0.2145 0.4050 0.0061 0.239 Uiso 0.5 1 calc R U 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 O2 1.958(3) 3_566 ?
Cu1 O1 1.958(3) . ?
Cu1 O4 1.963(3) 2_646 ?
Cu1 O3 1.965(3) 4_475 ?
Cu1 O1S 2.124(3) . ?
Cu1 Cu1 2.6438(11) 3_566 ?
O1 C10 1.252(6) . ?
O2 C10 1.247(6) . ?
O2 Cu1 1.958(3) 3_566 ?
O4 C17 1.259(6) . ?
O4 Cu1 1.963(3) 2_656 ?
O3 C17 1.245(6) . ?
O3 Cu1 1.965(3) 4_676 ?
N1 C1 1.324(6) . ?
N1 C2 1.388(6) . ?
N1 C4 1.443(6) . ?
N2 C1 1.334(6) . ?
N2 C3 1.380(6) . ?
N2 C11 1.444(6) . ?
C2 C3 1.344(7) . ?
C4 C9 1.377(7) . ?
C4 C5 1.385(7) . ?
C5 C6 1.378(6) . ?
C6 C7 1.381(7) . ?
C7 C8 1.391(7) . ?
C7 C10 1.504(6) . ?
C8 C9 1.384(7) . ?
C11 C12' 1.31(3) . ?
C11 C16 1.352(12) . ?
C11 C12 1.395(10) . ?
C11 C16' 1.45(4) . ?
C12 C13 1.376(11) . ?
C13 C14 1.401(10) . ?
C14 C13' 1.33(3) . ?
C14 C15' 1.38(3) . ?
C14 C15 1.384(10) . ?
C14 C17 1.497(6) . ?
C15 C16 1.377(14) . ?
C12' C13' 1.41(4) . ?
C15' C16' 1.37(4) . ?
Cl1 O6 1.376(7) . ?
Cl1 O7 1.388(8) . ?
Cl1 O8 1.364(9) . ?
Cl1 O8' 1.462(13) . ?
Cl1 O7' 1.404(11) . ?
Cl1 O5 1.431(9) . ?
Cl1 O6' 1.448(12) . ?
O1S C1S 1.240(6) . ?
N1S C1S 1.341(7) . ?
N1S C4S 1.452(7) . ?
N1S C5S 1.461(7) . ?
C1S C2S 1.509(7) . ?
C2S C3S 1.530(8) . ?
C3S C4S 1.532(9) . ?
O2S C6S 1.233(7) . ?
N2S C6S 1.339(9) . ?
N2S C10S 1.367(12) . ?
N2S C9S 1.433(10) . ?
C6S C7S 1.476(12) . ?
C7S C8S 1.539(13) . ?
C8S C9S 1.548(15) . ?
C11S C12S 1.420(12) . ?
C11S C13S 1.431(12) 3_565 ?
C12S C13S 1.389(11) . ?
C13S C14S 1.32(2) . ?
C13S C11S 1.431(12) 3_565 ?

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 O1 167.43(15) 3_566 . ?
O2 Cu1 O4 86.96(16) 3_566 2_646 ?
O1 Cu1 O4 88.91(16) . 2_646 ?
O2 Cu1 O3 91.59(16) 3_566 4_475 ?
O1 Cu1 O3 89.90(15) . 4_475 ?
O4 Cu1 O3 167.61(14) 2_646 4_475 ?
O2 Cu1 O1S 91.86(14) 3_566 . ?
O1 Cu1 O1S 100.49(14) . . ?
O4 Cu1 O1S 98.35(13) 2_646 . ?
O3 Cu1 O1S 93.99(13) 4_475 . ?
O2 Cu1 Cu1 86.87(11) 3_566 3_566 ?
O1 Cu1 Cu1 80.83(10) . 3_566 ?
O4 Cu1 Cu1 82.70(10) 2_646 3_566 ?
O3 Cu1 Cu1 84.93(10) 4_475 3_566 ?
O1S Cu1 Cu1 178.31(10) . 3_566 ?
C10 O1 Cu1 126.3(3) . . ?
C10 O2 Cu1 119.4(3) . 3_566 ?
C17 O4 Cu1 124.9(3) . 2_656 ?
C17 O3 Cu1 122.4(3) . 4_676 ?
C1 N1 C2 108.6(4) . . ?
C1 N1 C4 125.4(4) . . ?
C2 N1 C4 125.9(4) . . ?
C1 N2 C3 108.7(4) . . ?
C1 N2 C11 125.0(4) . . ?
C3 N2 C11 126.2(4) . . ?
N1 C1 N2 108.5(4) . . ?
C3 C2 N1 107.1(4) . . ?
C2 C3 N2 107.0(4) . . ?
C9 C4 C5 122.1(4) . . ?
C9 C4 N1 119.8(4) . . ?
C5 C4 N1 118.0(4) . . ?
C6 C5 C4 118.9(4) . . ?
C5 C6 C7 120.4(4) . . ?
C6 C7 C8 119.7(4) . . ?
C6 C7 C10 119.3(4) . . ?
C8 C7 C10 120.9(4) . . ?
C9 C8 C7 120.7(5) . . ?
C4 C9 C8 118.1(5) . . ?
O2 C10 O1 126.0(4) . . ?
O2 C10 C7 117.9(4) . . ?
O1 C10 C7 116.0(4) . . ?
C16 C11 C12 122.3(6) . . ?
C12' C11 N2 121.6(11) . . ?
C16 C11 N2 118.4(6) . . ?
C12 C11 N2 119.3(5) . . ?
C12' C11 C16' 119.6(17) . . ?
N2 C11 C16' 118.7(14) . . ?
C13 C12 C11 117.7(7) . . ?
C12 C13 C14 121.2(8) . . ?
C13' C14 C15' 120.7(16) . . ?
C15 C14 C13 118.4(6) . . ?
C13' C14 C17 121.3(12) . . ?
C15' C14 C17 118.0(11) . . ?
C15 C14 C17 120.9(6) . . ?
C13 C14 C17 120.6(5) . . ?
C16 C15 C14 120.9(9) . . ?
C11 C16 C15 119.3(9) . . ?
C11 C12' C13' 121(2) . . ?
C14 C13' C12' 120(2) . . ?
C14 C15' C16' 121(3) . . ?
C15' C16' C11 118(3) . . ?
O3 C17 O4 125.0(4) . . ?
O3 C17 C14 118.0(4) . . ?
O4 C17 C14 117.0(4) . . ?
O6 Cl1 O7 110.7(6) . . ?
O6 Cl1 O8 117.1(9) . . ?
O7 Cl1 O8 121.2(9) . . ?
O8' Cl1 O7' 101.7(12) . . ?
O6 Cl1 O5 91.2(6) . . ?
O7 Cl1 O5 102.6(8) . . ?
O8 Cl1 O5 108.3(9) . . ?
O8' Cl1 O5 123.6(12) . . ?
O7' Cl1 O5 90.4(12) . . ?
O8' Cl1 O6' 101.5(13) . . ?
O7' Cl1 O6' 106.1(16) . . ?
O5 Cl1 O6' 127.8(9) . . ?
C1S O1S Cu1 128.9(3) . . ?
C1S N1S C4S 113.4(5) . . ?
C1S N1S C5S 124.2(5) . . ?
C4S N1S C5S 121.6(5) . . ?
O1S C1S N1S 124.3(5) . . ?
O1S C1S C2S 127.3(5) . . ?
N1S C1S C2S 108.3(5) . . ?
C1S C2S C3S 104.0(5) . . ?
C4S C3S C2S 103.0(5) . . ?
N1S C4S C3S 103.6(5) . . ?
C6S N2S C10S 123.4(7) . . ?
C6S N2S C9S 115.8(9) . . ?
C10S N2S C9S 120.4(9) . . ?
O2S C6S N2S 124.7(8) . . ?
O2S C6S C7S 125.1(7) . . ?
N2S C6S C7S 110.2(7) . . ?
C6S C7S C8S 103.4(9) . . ?
C7S C8S C9S 106.5(8) . . ?
N2S C9S C8S 101.7(8) . . ?
C12S C11S C13S 119.2(6) . 3_565 ?
C13S C12S C11S 121.3(6) . . ?
C14S C13S C12S 124.2(18) . . ?
C14S C13S C11S 116.2(18) . 3_565 ?
C12S C13S C11S 119.5(6) . 3_565 ?

_refine_diff_density_max         0.728
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_Im-MOF-2_sq
_database_code_depnum_ccdc_archive 'CCDC 1526691'
_audit_update_record             
;
2017-01-11 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;
#==============================================================================

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C17 H13 Cu N2 O5, Cl O4, C3 H7 N O [+ solvent]'
_chemical_formula_sum            'C20 H20 Cl Cu N3 O10'
_chemical_formula_weight         561.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   6.6863(11)
_cell_length_b                   33.340(4)
_cell_length_c                   11.3250(19)
_cell_angle_alpha                90
_cell_angle_beta                 107.156(5)
_cell_angle_gamma                90
_cell_volume                     2412.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1178
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      20.69

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             1148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.075
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19083
_diffrn_reflns_av_unetI/netI     0.1280
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.221
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4362
_reflns_number_gt                2322
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0735P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0050(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4362
_refine_ls_number_parameters     326
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1696
_refine_ls_wR_factor_gt          0.1388
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 1.0000 0.5000 0.0271(3) Uani 1 2 d S . P . .
Cu2 Cu 0.0000 1.0000 0.5000 0.0271(3) Uani 1 2 d DS U P . .
O1W O 0.1289(7) 0.99934(12) 0.3700(4) 0.0338(11) Uani 1 1 d D U . . .
H1W H 0.154(9) 0.9768(7) 0.352(4) 0.041 Uiso 1 1 d D U . . .
H2W H 0.078(8) 1.0162(11) 0.319(3) 0.041 Uiso 1 1 d D U . . .
O1 O 0.4516(6) 0.95189(12) 0.5847(4) 0.0309(11) Uani 1 1 d . . . . .
O2 O 0.1056(6) 0.94686(11) 0.5558(4) 0.0279(11) Uani 1 1 d . . . . .
O3 O 0.0917(7) 0.53476(12) 0.8873(4) 0.0338(12) Uani 1 1 d . . . . .
O4 O -0.2187(6) 0.56532(12) 0.8101(4) 0.0364(12) Uani 1 1 d . . . . .
N1 N 0.4338(7) 0.77085(14) 0.7374(5) 0.0230(12) Uani 1 1 d . . . . .
N2 N 0.3852(7) 0.70943(14) 0.7818(5) 0.0226(12) Uani 1 1 d . . . . .
C1 C 0.2963(9) 0.74066(17) 0.7140(6) 0.0228(14) Uani 1 1 d . . . . .
H1 H 0.1585 0.7414 0.6585 0.027 Uiso 1 1 calc R U . . .
C2 C 0.6157(9) 0.75834(18) 0.8216(6) 0.0291(16) Uani 1 1 d . . . . .
H2 H 0.7387 0.7739 0.8535 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5889(9) 0.72012(18) 0.8510(6) 0.0250(15) Uani 1 1 d . . . . .
H3 H 0.6883 0.7036 0.9074 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3916(9) 0.81093(17) 0.6910(5) 0.0223(14) Uani 1 1 d . . . . .
C5 C 0.5404(10) 0.8313(2) 0.6539(6) 0.0380(18) Uani 1 1 d . . . . .
H5 H 0.6668 0.8185 0.6531 0.046 Uiso 1 1 calc R U . . .
C6 C 0.5037(10) 0.87078(18) 0.6177(7) 0.0357(17) Uani 1 1 d . . . . .
H6 H 0.6060 0.8852 0.5920 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3195(9) 0.88958(17) 0.6183(6) 0.0261(15) Uani 1 1 d . . . . .
C8 C 0.1677(9) 0.86841(18) 0.6515(6) 0.0270(15) Uani 1 1 d . . . . .
H8 H 0.0388 0.8810 0.6486 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2024(9) 0.82882(17) 0.6893(6) 0.0254(15) Uani 1 1 d . . . . .
H9 H 0.0992 0.8142 0.7136 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2883(10) 0.93325(17) 0.5823(6) 0.0263(15) Uani 1 1 d . . . . .
C11 C 0.2886(9) 0.67201(17) 0.7914(5) 0.0230(14) Uani 1 1 d . . . . .
C12 C 0.3990(9) 0.63732(18) 0.8187(6) 0.0306(16) Uani 1 1 d . . . . .
H12 H 0.5453 0.6374 0.8291 0.037 Uiso 1 1 calc R U . . .
C13 C 0.3006(10) 0.60196(19) 0.8314(6) 0.0342(17) Uani 1 1 d . . . . .
H13 H 0.3802 0.5781 0.8536 0.041 Uiso 1 1 calc R U . . .
C14 C 0.0856(10) 0.60111(18) 0.8118(6) 0.0274(15) Uani 1 1 d . . . . .
C15 C -0.0293(10) 0.63649(19) 0.7761(6) 0.0320(16) Uani 1 1 d . . . . .
H15 H -0.1775 0.6360 0.7572 0.038 Uiso 1 1 calc R U . . .
C16 C 0.0713(9) 0.67206(18) 0.7682(6) 0.0269(15) Uani 1 1 d . . . . .
H16 H -0.0061 0.6963 0.7472 0.032 Uiso 1 1 calc R U . . .
C17 C -0.0230(10) 0.56426(19) 0.8377(6) 0.0300(16) Uani 1 1 d . . . . .
Cl1 Cl 0.2113(2) 0.77606(5) 0.00632(15) 0.0313(4) Uani 1 1 d . . . . .
O5 O 0.3218(7) 0.74338(13) 0.0801(4) 0.0435(13) Uani 1 1 d . . . . .
O6 O 0.0850(7) 0.76160(14) -0.1113(4) 0.0430(13) Uani 1 1 d . . . . .
O7 O 0.3618(7) 0.80447(14) -0.0128(4) 0.0413(12) Uani 1 1 d . . . . .
O8 O 0.0801(7) 0.79495(13) 0.0698(4) 0.0423(13) Uani 1 1 d . . . . .
O1S O 0.4470(10) 0.55361(16) 0.3025(6) 0.0726(19) Uani 1 1 d . . . . .
N1S N 0.3045(19) 0.5907(3) 0.4239(8) 0.118(4) Uani 1 1 d . . . . .
C1S C 0.2998(17) 0.5634(3) 0.3381(9) 0.088(3) Uani 1 1 d . . . . .
H1S H 0.1701 0.5503 0.3014 0.105 Uiso 1 1 calc R U . . .
C2S C 0.481(4) 0.6127(5) 0.4758(16) 0.265(15) Uani 1 1 d . . . . .
H2SA H 0.4554 0.6312 0.5369 0.398 Uiso 1 1 calc R U . . .
H2SB H 0.5965 0.5946 0.5165 0.398 Uiso 1 1 calc R U . . .
H2SC H 0.5181 0.6279 0.4113 0.398 Uiso 1 1 calc R U . . .
C3S C 0.110(3) 0.6006(6) 0.4552(11) 0.259(13) Uani 1 1 d . . . . .
H3SA H 0.1398 0.6212 0.5198 0.389 Uiso 1 1 calc R U . . .
H3SB H 0.0043 0.6107 0.3814 0.389 Uiso 1 1 calc R U . . .
H3SC H 0.0564 0.5765 0.4851 0.389 Uiso 1 1 calc R U . . .


_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 O1 1.944(4) . ?
Cu1 O1 1.945(4) 3_676 ?
Cu1 O3 1.952(4) 4_675 ?
Cu1 O3 1.952(4) 2_556 ?
Cu2 O1W 1.913(4) . ?
Cu2 O1W 1.913(4) 3_576 ?
Cu2 O2 1.943(4) . ?
Cu2 O2 1.943(4) 3_576 ?
O1W H1W 0.809(17) . ?
O1W H2W 0.807(18) . ?
O1 C10 1.250(7) . ?
O2 C10 1.254(7) . ?
O3 C17 1.272(7) . ?
O3 Cu1 1.951(4) 2_546 ?
O4 C17 1.253(7) . ?
N1 C1 1.337(7) . ?
N1 C2 1.370(7) . ?
N1 C4 1.433(7) . ?
N2 C1 1.326(7) . ?
N2 C3 1.402(7) . ?
N2 C11 1.423(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.342(8) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.370(8) . ?
C4 C9 1.394(8) . ?
C5 C6 1.378(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(8) . ?
C7 C10 1.510(8) . ?
C8 C9 1.386(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.358(8) . ?
C11 C16 1.398(8) . ?
C12 C13 1.378(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(8) . ?
C14 C17 1.500(8) . ?
C15 C16 1.379(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
Cl1 O8 1.434(4) . ?
Cl1 O6 1.434(5) . ?
Cl1 O5 1.438(4) . ?
Cl1 O7 1.444(4) . ?
O1S C1S 1.212(11) . ?
N1S C1S 1.325(11) . ?
N1S C2S 1.367(18) . ?
N1S C3S 1.485(18) . ?
C1S H1S 0.9500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?

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 O1 180.00(13) . 3_676 ?
O1 Cu1 O3 87.87(18) . 4_675 ?
O1 Cu1 O3 92.13(18) 3_676 4_675 ?
O1 Cu1 O3 92.13(18) . 2_556 ?
O1 Cu1 O3 87.87(18) 3_676 2_556 ?
O3 Cu1 O3 180.0 4_675 2_556 ?
O1W Cu2 O1W 180.0 . 3_576 ?
O1W Cu2 O2 92.13(17) . . ?
O1W Cu2 O2 87.86(17) 3_576 . ?
O1W Cu2 O2 87.87(17) . 3_576 ?
O1W Cu2 O2 92.14(17) 3_576 3_576 ?
O2 Cu2 O2 180.0 . 3_576 ?
Cu2 O1W H1W 112(2) . . ?
Cu2 O1W H2W 110(2) . . ?
H1W O1W H2W 123(3) . . ?
C10 O1 Cu1 132.2(4) . . ?
C10 O2 Cu2 130.0(4) . . ?
C17 O3 Cu1 118.9(4) . 2_546 ?
C1 N1 C2 109.0(5) . . ?
C1 N1 C4 125.5(5) . . ?
C2 N1 C4 125.3(5) . . ?
C1 N2 C3 108.6(5) . . ?
C1 N2 C11 126.6(5) . . ?
C3 N2 C11 124.6(5) . . ?
N2 C1 N1 108.2(5) . . ?
N2 C1 H1 125.9 . . ?
N1 C1 H1 125.9 . . ?
C3 C2 N1 107.8(5) . . ?
C3 C2 H2 126.1 . . ?
N1 C2 H2 126.1 . . ?
C2 C3 N2 106.4(5) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C5 C4 C9 121.5(6) . . ?
C5 C4 N1 119.5(5) . . ?
C9 C4 N1 119.0(5) . . ?
C4 C5 C6 118.9(6) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C7 120.8(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 119.9(6) . . ?
C8 C7 C10 120.9(5) . . ?
C6 C7 C10 119.2(5) . . ?
C7 C8 C9 120.2(6) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C4 118.7(5) . . ?
C8 C9 H9 120.6 . . ?
C4 C9 H9 120.6 . . ?
O1 C10 O2 127.5(6) . . ?
O1 C10 C7 115.1(5) . . ?
O2 C10 C7 117.4(5) . . ?
C12 C11 C16 120.6(5) . . ?
C12 C11 N2 122.4(5) . . ?
C16 C11 N2 117.0(5) . . ?
C11 C12 C13 120.5(6) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 120.3(6) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 118.9(6) . . ?
C13 C14 C17 121.6(6) . . ?
C15 C14 C17 119.4(6) . . ?
C16 C15 C14 120.4(6) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 119.1(6) . . ?
C15 C16 H16 120.4 . . ?
C11 C16 H16 120.4 . . ?
O4 C17 O3 125.6(6) . . ?
O4 C17 C14 117.3(6) . . ?
O3 C17 C14 117.1(5) . . ?
O8 Cl1 O6 109.5(3) . . ?
O8 Cl1 O5 109.1(3) . . ?
O6 Cl1 O5 110.2(3) . . ?
O8 Cl1 O7 110.1(3) . . ?
O6 Cl1 O7 109.1(3) . . ?
O5 Cl1 O7 108.9(3) . . ?
C1S N1S C2S 121.0(13) . . ?
C1S N1S C3S 119.7(14) . . ?
C2S N1S C3S 119.0(12) . . ?
O1S C1S N1S 125.6(11) . . ?
O1S C1S H1S 117.2 . . ?
N1S C1S H1S 117.2 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W O4 0.809(17) 1.779(18) 2.560(5) 162(5) 4_675
O1W H2W O1S 0.807(18) 1.828(18) 2.601(7) 160(4) 2

_refine_diff_density_max         0.846
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.106



