# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Daniel Seidel'
_publ_contact_author_email       SEIDEL@RUTCHEM.RUTGERS.EDU

_publ_section_title              
;
Facile Synthesis of a Chiral Urea Bridged Bisoxazoline
Ligand and Structural Characterization of its Bis-Copper(II)-Chloride Complex
;
loop_
_publ_author_name
'Daniel Seidel'
'Thomas J. Emge'
'Rudrajit Mal'
'Nisha Mittal'

# Attachment 'Bis-Cu_complex.cif'

data_DS109
_database_code_depnum_ccdc_archive 'CCDC 747410'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C36 H32 Cl4 Cu2 N6 O3), 1.5(H2 O)'
_chemical_formula_sum            'C36 H35 Cl4 Cu2 N6 O4.50'
_chemical_formula_weight         892.58

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   8.9797(8)
_cell_length_b                   15.387(1)
_cell_length_c                   29.293(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4047.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7831
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.87

_exptl_crystal_description       thin_plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1820
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   'Bruker SAINT (XPREP)'

_exptl_special_details           
;
Faces and widths used for numerical absorption correction:
0 0 1 0.005mm
0 0 -1 0.005mm
1 0 0 0.105mm
-1 0 0 0.105mm
0 1 0 0.205mm
0 -1 0 0.205mm
Anisotropic extinction likely.
Reflections cutoff by beam stop: 0 0 2, 0 1 1
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31080
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.34
_reflns_number_total             7406
_reflns_number_gt                5959
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

Two primary disordered solvent regions (all water) of 2 sites each, based
upon 4 significant difference-Fourier peaks:
one with 50% occupancy for two O atoms each and the other with 25%
occupancy for two O atoms each.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)

_chemical_absolute_configuration ad

_refine_ls_number_reflns         7406
_refine_ls_number_parameters     477
_refine_ls_number_restraints     793
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.1830
_refine_ls_wR_factor_gt          0.1722
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.986
_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 0.20691(12) 0.77337(7) 0.80070(4) 0.0205(3) Uani 1 1 d U . .
Cu2 Cu 0.20075(12) 0.78635(7) 0.65440(4) 0.0219(3) Uani 1 1 d U . .
Cl1 Cl 0.3027(3) 0.65042(13) 0.77112(10) 0.0329(5) Uani 1 1 d U . .
Cl2 Cl 0.4014(3) 0.86089(17) 0.83617(12) 0.0489(8) Uani 1 1 d U . .
Cl3 Cl 0.0063(3) 0.69863(15) 0.65792(11) 0.0390(7) Uani 1 1 d U . .
Cl4 Cl 0.0827(3) 0.91262(15) 0.64067(8) 0.0252(5) Uani 1 1 d U . .
O1 O 0.2205(7) 0.8336(3) 0.7412(2) 0.0192(12) Uani 1 1 d U . .
O2 O -0.0957(8) 0.7130(5) 0.8967(2) 0.0385(15) Uani 1 1 d U . .
O3 O 0.5647(8) 0.6558(4) 0.6104(2) 0.0315(15) Uani 1 1 d U . .
N1 N 0.1116(8) 0.9653(4) 0.7585(2) 0.0173(14) Uani 1 1 d U . .
N2 N 0.3306(7) 0.9560(4) 0.7146(2) 0.0170(14) Uani 1 1 d U . .
N3 N 0.0349(8) 0.8593(5) 0.8108(2) 0.0190(14) Uani 1 1 d U . .
N4 N 0.1049(9) 0.7136(5) 0.8518(3) 0.0300(15) Uani 1 1 d U . .
N5 N 0.4084(8) 0.8354(5) 0.6698(2) 0.0186(14) Uani 1 1 d U . .
N6 N 0.3302(8) 0.6952(5) 0.6268(3) 0.0237(15) Uani 1 1 d U . .
C1 C 0.2198(9) 0.9143(5) 0.7385(3) 0.0171(15) Uani 1 1 d U . .
C2 C 0.1017(10) 1.0591(5) 0.7492(3) 0.0209(16) Uani 1 1 d U . .
H2A H 0.0481 1.0883 0.7745 0.025 Uiso 1 1 calc R . .
H2B H 0.0447 1.0688 0.7207 0.025 Uiso 1 1 calc R . .
C3 C 0.2588(9) 1.0986(5) 0.7443(3) 0.0206(17) Uani 1 1 d U . .
C4 C 0.3331(10) 1.0499(6) 0.7061(3) 0.0246(17) Uani 1 1 d U . .
H4A H 0.2811 1.0626 0.6770 0.030 Uiso 1 1 calc R . .
H4B H 0.4375 1.0698 0.7031 0.030 Uiso 1 1 calc R . .
C5 C 0.3480(10) 1.0909(6) 0.7887(3) 0.026(2) Uani 1 1 d U . .
H5A H 0.2964 1.1224 0.8131 0.039 Uiso 1 1 calc R . .
H5B H 0.4473 1.1159 0.7842 0.039 Uiso 1 1 calc R . .
H5C H 0.3574 1.0296 0.7971 0.039 Uiso 1 1 calc R . .
C6 C 0.2444(11) 1.1944(6) 0.7306(4) 0.033(2) Uani 1 1 d U . .
H6A H 0.1945 1.2266 0.7551 0.050 Uiso 1 1 calc R . .
H6B H 0.1858 1.1989 0.7025 0.050 Uiso 1 1 calc R . .
H6C H 0.3437 1.2189 0.7255 0.050 Uiso 1 1 calc R . .
C7 C 0.0040(9) 0.9297(5) 0.7871(3) 0.0187(15) Uani 1 1 d U . .
C8 C -0.1356(10) 0.9706(6) 0.7903(3) 0.0251(18) Uani 1 1 d U . .
H8 H -0.1593 1.0191 0.7716 0.030 Uiso 1 1 calc R . .
C9 C -0.2383(10) 0.9381(6) 0.8216(3) 0.0260(18) Uani 1 1 d U . .
H9 H -0.3336 0.9643 0.8243 0.031 Uiso 1 1 calc R . .
C10 C -0.2020(11) 0.8689(6) 0.8481(3) 0.0270(17) Uani 1 1 d U . .
H10 H -0.2695 0.8476 0.8705 0.032 Uiso 1 1 calc R . .
C11 C -0.0658(10) 0.8304(6) 0.8420(3) 0.0245(16) Uani 1 1 d U . .
C12 C -0.0167(11) 0.7505(6) 0.8637(3) 0.0283(17) Uani 1 1 d U . .
C13 C -0.0168(16) 0.6305(8) 0.9072(4) 0.049(2) Uani 1 1 d U . .
H13 H -0.0786 0.5793 0.8981 0.059 Uiso 1 1 calc R . .
C14 C 0.1247(14) 0.6339(7) 0.8798(4) 0.0410(19) Uani 1 1 d U . .
H14 H 0.1375 0.5810 0.8604 0.049 Uiso 1 1 calc R . .
C15 C 0.2467(17) 0.6420(9) 0.9150(5) 0.061(2) Uani 1 1 d U . .
C16 C 0.186(2) 0.6372(10) 0.9578(5) 0.074(3) Uani 1 1 d U . .
C17 C 0.0241(19) 0.6256(11) 0.9572(5) 0.073(3) Uani 1 1 d U . .
H17A H -0.0260 0.6721 0.9748 0.087 Uiso 1 1 calc R . .
H17B H -0.0040 0.5685 0.9703 0.087 Uiso 1 1 calc R . .
C18 C 0.3928(19) 0.6589(11) 0.9074(6) 0.076(3) Uani 1 1 d U . .
H18 H 0.4277 0.6662 0.8770 0.092 Uiso 1 1 calc R . .
C19 C 0.494(2) 0.6658(13) 0.9443(7) 0.097(3) Uani 1 1 d U . .
H19 H 0.5985 0.6726 0.9400 0.116 Uiso 1 1 calc R . .
C20 C 0.431(2) 0.6620(14) 0.9857(7) 0.104(4) Uani 1 1 d U . .
H20 H 0.4969 0.6682 1.0109 0.125 Uiso 1 1 calc R . .
C21 C 0.284(2) 0.6504(12) 0.9965(6) 0.094(3) Uani 1 1 d U . .
H21 H 0.2494 0.6510 1.0271 0.113 Uiso 1 1 calc R . .
C22 C 0.4435(9) 0.9048(5) 0.6947(3) 0.0167(15) Uani 1 1 d U . .
C23 C 0.5945(10) 0.9303(6) 0.7024(4) 0.0283(18) Uani 1 1 d U . .
H23 H 0.6162 0.9803 0.7202 0.034 Uiso 1 1 calc R . .
C24 C 0.7064(12) 0.8827(6) 0.6841(3) 0.0292(18) Uani 1 1 d U . .
H24 H 0.8073 0.8995 0.6883 0.035 Uiso 1 1 calc R . .
C25 C 0.6716(10) 0.8101(6) 0.6594(3) 0.0259(18) Uani 1 1 d U . .
H25 H 0.7487 0.7752 0.6469 0.031 Uiso 1 1 calc R . .
C26 C 0.5224(9) 0.7872(6) 0.6527(3) 0.0215(15) Uani 1 1 d U . .
C27 C 0.4677(10) 0.7107(6) 0.6296(3) 0.0258(17) Uani 1 1 d U . .
C28 C 0.4721(12) 0.5809(7) 0.5957(4) 0.0370(19) Uani 1 1 d U . .
H28 H 0.4856 0.5296 0.6163 0.044 Uiso 1 1 calc R . .
C29 C 0.3137(13) 0.6180(7) 0.5988(4) 0.0372(18) Uani 1 1 d U . .
H29 H 0.2423 0.5755 0.6125 0.045 Uiso 1 1 calc R . .
C30 C 0.2755(17) 0.6390(9) 0.5510(4) 0.056(2) Uani 1 1 d U . .
C31 C 0.3880(17) 0.6060(9) 0.5213(5) 0.059(2) Uani 1 1 d U . .
C32 C 0.5033(16) 0.5585(8) 0.5467(4) 0.052(2) Uani 1 1 d U . .
H32A H 0.6042 0.5778 0.5376 0.063 Uiso 1 1 calc R . .
H32B H 0.4948 0.4951 0.5415 0.063 Uiso 1 1 calc R . .
C33 C 0.160(2) 0.6831(11) 0.5351(6) 0.081(3) Uani 1 1 d U . .
H33 H 0.0794 0.7000 0.5542 0.097 Uiso 1 1 calc R . .
C34 C 0.163(2) 0.7031(14) 0.4887(6) 0.101(4) Uani 1 1 d U . .
H34 H 0.0803 0.7337 0.4765 0.121 Uiso 1 1 calc R . .
C35 C 0.279(2) 0.6818(13) 0.4585(7) 0.103(4) Uani 1 1 d U . .
H35 H 0.2837 0.7055 0.4286 0.123 Uiso 1 1 calc R . .
C36 C 0.388(2) 0.6245(12) 0.4744(6) 0.085(3) Uani 1 1 d U . .
H36 H 0.4593 0.5992 0.4544 0.102 Uiso 1 1 calc R . .
O4WA O 0.841(2) 0.4027(12) 0.5787(6) 0.055(4) Uiso 0.50 1 d PU A 1
H4WA H 0.7647 0.3795 0.5672 0.082 Uiso 0.50 1 d P B 1
H4WB H 0.8263 0.4385 0.6003 0.082 Uiso 0.50 1 d P C 1
O4WB O 0.887(2) 0.4984(12) 0.5940(6) 0.061(5) Uiso 0.50 1 d PU D 2
H4WC H 0.8525 0.4971 0.5672 0.091 Uiso 0.50 1 d P E 2
H4WD H 0.8468 0.5347 0.6122 0.091 Uiso 0.50 1 d P F 2
O5WA O 0.901(4) 0.538(2) 0.5204(12) 0.057(9) Uiso 0.25 1 d P G 1
H5WA H 0.9442 0.5335 0.4929 0.086 Uiso 0.25 1 d P H 1
H5WB H 0.8901 0.5978 0.5245 0.086 Uiso 0.25 1 d P I 1
O5WB O 0.880(6) 0.566(3) 0.4532(18) 0.098(16) Uiso 0.25 1 d P J 2
H5WC H 0.8380 0.5668 0.4845 0.148 Uiso 0.25 1 d P K 2
H5WD H 0.8035 0.5869 0.4377 0.148 Uiso 0.25 1 d P L 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0136(5) 0.0122(5) 0.0357(6) 0.0015(4) 0.0006(5) 0.0016(5)
Cu2 0.0126(5) 0.0179(5) 0.0352(6) 0.0006(5) 0.0018(5) 0.0005(5)
Cl1 0.0255(11) 0.0137(10) 0.0595(15) -0.0001(10) 0.0019(14) 0.0065(10)
Cl2 0.0276(13) 0.0294(14) 0.090(2) 0.0177(14) -0.0273(15) -0.0129(11)
Cl3 0.0164(11) 0.0246(13) 0.0761(19) 0.0103(13) 0.0023(12) -0.0020(9)
Cl4 0.0194(11) 0.0214(11) 0.0349(13) 0.0008(9) -0.0039(10) 0.0020(9)
O1 0.020(3) 0.006(2) 0.031(3) -0.004(2) 0.009(2) 0.001(2)
O2 0.045(3) 0.028(3) 0.042(3) 0.004(3) 0.009(3) -0.009(3)
O3 0.028(3) 0.028(3) 0.039(3) -0.006(3) 0.005(3) 0.005(3)
N1 0.014(3) 0.016(3) 0.022(3) -0.002(2) 0.001(2) 0.002(2)
N2 0.012(3) 0.015(3) 0.024(3) 0.003(2) 0.003(2) 0.001(2)
N3 0.015(3) 0.020(3) 0.022(3) -0.006(2) 0.003(2) 0.002(2)
N4 0.032(3) 0.026(3) 0.032(3) 0.005(3) 0.002(3) -0.001(3)
N5 0.013(3) 0.013(3) 0.030(3) 0.003(2) 0.007(3) 0.006(2)
N6 0.022(3) 0.016(3) 0.033(3) 0.002(3) -0.001(3) 0.003(2)
C1 0.013(3) 0.015(3) 0.023(3) 0.000(3) 0.002(3) 0.003(3)
C2 0.019(3) 0.012(3) 0.032(4) 0.001(3) -0.003(3) 0.005(3)
C3 0.017(4) 0.013(3) 0.032(4) 0.003(3) -0.001(3) 0.001(3)
C4 0.025(4) 0.019(3) 0.029(4) 0.002(3) 0.002(3) -0.004(3)
C5 0.025(4) 0.020(4) 0.034(4) -0.004(4) -0.007(3) 0.002(4)
C6 0.033(5) 0.020(4) 0.047(5) 0.005(4) 0.000(4) 0.000(3)
C7 0.012(3) 0.015(3) 0.029(4) -0.005(3) 0.001(3) -0.001(3)
C8 0.014(3) 0.025(4) 0.036(4) -0.007(3) -0.003(3) -0.008(3)
C9 0.015(4) 0.020(4) 0.043(4) -0.013(3) 0.006(3) -0.004(3)
C10 0.019(3) 0.025(3) 0.038(4) -0.007(3) 0.007(4) -0.011(3)
C11 0.019(3) 0.025(3) 0.030(4) -0.005(3) 0.002(3) -0.003(3)
C12 0.028(4) 0.028(4) 0.028(4) -0.001(3) 0.006(3) -0.005(3)
C13 0.062(4) 0.037(4) 0.049(4) 0.009(4) 0.013(4) -0.003(4)
C14 0.047(4) 0.031(4) 0.045(4) 0.008(3) 0.005(3) -0.003(3)
C15 0.068(4) 0.057(5) 0.057(4) 0.014(4) -0.012(4) 0.010(4)
C16 0.095(5) 0.068(5) 0.059(4) 0.015(4) -0.010(4) 0.004(5)
C17 0.088(5) 0.072(5) 0.058(5) 0.016(5) 0.007(4) 0.009(5)
C18 0.072(5) 0.078(6) 0.080(5) 0.014(5) -0.021(4) 0.007(5)
C19 0.088(5) 0.107(6) 0.095(6) 0.008(6) -0.027(5) 0.008(6)
C20 0.107(6) 0.111(6) 0.093(5) 0.008(6) -0.023(5) 0.008(6)
C21 0.110(6) 0.098(6) 0.074(5) 0.012(5) -0.019(5) 0.014(6)
C22 0.012(3) 0.009(3) 0.029(4) 0.005(3) 0.005(3) -0.002(3)
C23 0.020(3) 0.029(4) 0.037(4) 0.001(3) 0.001(3) -0.006(3)
C24 0.017(3) 0.029(4) 0.042(4) 0.002(3) -0.004(4) -0.006(3)
C25 0.015(3) 0.026(4) 0.036(4) 0.005(3) 0.004(3) 0.004(3)
C26 0.018(3) 0.016(3) 0.030(4) 0.004(3) 0.008(3) 0.001(3)
C27 0.026(3) 0.024(3) 0.027(4) -0.003(3) 0.005(3) 0.000(3)
C28 0.038(4) 0.030(4) 0.043(4) -0.015(3) 0.000(3) 0.001(3)
C29 0.038(4) 0.030(4) 0.044(4) -0.010(3) -0.002(3) 0.002(3)
C30 0.061(5) 0.056(5) 0.050(4) -0.009(4) -0.012(4) 0.006(4)
C31 0.068(5) 0.060(5) 0.051(4) -0.016(4) -0.004(4) 0.002(4)
C32 0.053(5) 0.052(5) 0.052(4) -0.023(4) 0.000(4) 0.001(4)
C33 0.082(6) 0.092(6) 0.069(5) -0.010(5) -0.024(5) 0.028(5)
C34 0.104(6) 0.118(6) 0.080(5) 0.001(5) -0.016(5) 0.027(5)
C35 0.110(6) 0.115(6) 0.083(5) 0.003(5) -0.009(5) 0.021(6)
C36 0.094(6) 0.093(6) 0.068(5) -0.006(5) -0.002(5) 0.009(5)

_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 1.978(6) . ?
Cu1 N4 1.981(8) . ?
Cu1 N3 2.055(7) . ?
Cu1 Cl1 2.252(2) . ?
Cu1 Cl2 2.438(3) . ?
Cu2 N6 1.992(7) . ?
Cu2 N5 2.062(8) . ?
Cu2 Cl3 2.210(3) . ?
Cu2 Cl4 2.250(2) . ?
Cu2 O1 2.651(6) . ?
Cu1 Cu2 4.291(2) . ?
O1 C1 1.244(10) . ?
O2 C12 1.330(12) . ?
O2 C13 1.485(14) . ?
O3 C27 1.338(11) . ?
O3 C28 1.485(12) . ?
N1 C1 1.379(11) . ?
N1 C7 1.391(11) . ?
N1 C2 1.472(10) . ?
N2 C1 1.376(11) . ?
N2 C22 1.411(11) . ?
N2 C4 1.467(11) . ?
N3 C7 1.315(11) . ?
N3 C11 1.359(12) . ?
N4 C12 1.280(13) . ?
N4 C14 1.487(13) . ?
N5 C22 1.330(11) . ?
N5 C26 1.361(11) . ?
N6 C27 1.261(12) . ?
N6 C29 1.451(12) . ?
C2 C3 1.543(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.504(13) . ?
C3 C5 1.530(13) . ?
C3 C6 1.534(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.406(13) . ?
C8 C9 1.392(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.359(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.454(13) . ?
C13 C14 1.505(17) . ?
C13 C17 1.512(19) . ?
C13 H13 1.0000 . ?
C14 C15 1.508(18) . ?
C14 H14 1.0000 . ?
C15 C18 1.36(2) . ?
C15 C16 1.37(2) . ?
C16 C21 1.45(2) . ?
C16 C17 1.47(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.42(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.34(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.37(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.429(12) . ?
C23 C24 1.353(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.443(13) . ?
C28 C32 1.503(16) . ?
C28 C29 1.535(15) . ?
C28 H28 1.0000 . ?
C29 C30 1.479(17) . ?
C29 H29 1.0000 . ?
C30 C33 1.325(19) . ?
C30 C31 1.425(19) . ?
C31 C36 1.40(2) . ?
C31 C32 1.470(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.39(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.41(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.40(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O4WA H4WA 0.84 . ?
O4WA H4WB 0.85 . ?
O4WB H4WC 0.84 . ?
O4WB H4WD 0.85 . ?
O5WA H5WA 0.90 . ?
O5WA H5WB 0.93 . ?
O5WB H5WC 0.99 . ?
O5WB H5WD 0.89 . ?

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 N4 155.8(3) . . ?
O1 Cu1 N3 82.6(3) . . ?
N4 Cu1 N3 80.9(3) . . ?
O1 Cu1 Cl1 91.77(17) . . ?
N4 Cu1 Cl1 94.4(2) . . ?
N3 Cu1 Cl1 152.1(2) . . ?
O1 Cu1 Cl2 94.16(19) . . ?
N4 Cu1 Cl2 105.4(3) . . ?
N3 Cu1 Cl2 97.0(2) . . ?
Cl1 Cu1 Cl2 110.76(11) . . ?
N6 Cu2 N5 79.6(3) . . ?
N6 Cu2 Cl3 92.9(2) . . ?
N5 Cu2 Cl3 158.2(2) . . ?
N6 Cu2 Cl4 144.1(2) . . ?
N5 Cu2 Cl4 98.6(2) . . ?
Cl3 Cu2 Cl4 99.41(10) . . ?
N6 Cu2 O1 122.9(3) . . ?
N5 Cu2 O1 68.2(2) . . ?
Cl3 Cu2 O1 100.12(16) . . ?
Cl4 Cu2 O1 88.07(14) . . ?
O1 Cu1 Cu2 25.68(16) . . ?
N4 Cu1 Cu2 140.4(2) . . ?
N3 Cu1 Cu2 96.0(2) . . ?
Cl1 Cu1 Cu2 70.11(7) . . ?
Cl2 Cu1 Cu2 114.16(9) . . ?
N6 Cu2 Cu1 111.4(2) . . ?
N5 Cu2 Cu1 77.6(2) . . ?
Cl3 Cu2 Cu1 86.28(9) . . ?
Cl4 Cu2 Cu1 103.00(7) . . ?
O1 Cu2 Cu1 18.86(12) . . ?
C1 O1 Cu1 121.5(5) . . ?
C1 O1 Cu1 121.5(5) . . ?
C1 O1 Cu2 102.3(5) . . ?
Cu1 O1 Cu2 135.5(2) . . ?
C12 O2 C13 105.5(8) . . ?
C27 O3 C28 104.3(7) . . ?
C1 N1 C7 121.4(7) . . ?
C1 N1 C2 121.5(7) . . ?
C7 N1 C2 117.1(7) . . ?
C1 N2 C22 118.1(7) . . ?
C1 N2 C4 123.9(7) . . ?
C22 N2 C4 117.9(7) . . ?
C7 N3 C11 118.9(8) . . ?
C7 N3 Cu1 127.7(6) . . ?
C11 N3 Cu1 112.7(6) . . ?
C12 N4 C14 108.5(8) . . ?
C12 N4 Cu1 113.3(7) . . ?
C14 N4 Cu1 138.1(7) . . ?
C22 N5 C26 117.5(8) . . ?
C22 N5 Cu2 128.9(6) . . ?
C26 N5 Cu2 113.5(6) . . ?
C27 N6 C29 106.9(8) . . ?
C27 N6 Cu2 114.3(7) . . ?
C29 N6 Cu2 138.2(7) . . ?
O1 C1 N2 119.6(7) . . ?
O1 C1 N1 123.0(8) . . ?
N2 C1 N1 117.4(7) . . ?
N1 C2 C3 110.3(7) . . ?
N1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C5 111.2(7) . . ?
C4 C3 C6 108.7(8) . . ?
C5 C3 C6 109.9(8) . . ?
C4 C3 C2 106.2(7) . . ?
C5 C3 C2 111.7(8) . . ?
C6 C3 C2 109.0(7) . . ?
N2 C4 C3 110.9(7) . . ?
N2 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 N1 119.7(8) . . ?
N3 C7 C8 121.4(8) . . ?
N1 C7 C8 118.9(8) . . ?
C9 C8 C7 118.3(9) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C10 C9 C8 119.9(9) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 118.5(9) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
N3 C11 C10 122.8(9) . . ?
N3 C11 C12 111.7(8) . . ?
C10 C11 C12 125.3(9) . . ?
N4 C12 O2 117.5(9) . . ?
N4 C12 C11 120.9(9) . . ?
O2 C12 C11 121.6(9) . . ?
O2 C13 C14 105.2(9) . . ?
O2 C13 C17 111.1(11) . . ?
C14 C13 C17 108.2(12) . . ?
O2 C13 H13 110.7 . . ?
C14 C13 H13 110.7 . . ?
C17 C13 H13 110.7 . . ?
N4 C14 C13 102.8(9) . . ?
N4 C14 C15 113.3(10) . . ?
C13 C14 C15 104.6(10) . . ?
N4 C14 H14 111.8 . . ?
C13 C14 H14 111.8 . . ?
C15 C14 H14 111.8 . . ?
C18 C15 C16 123.0(16) . . ?
C18 C15 C14 127.4(14) . . ?
C16 C15 C14 109.4(14) . . ?
C15 C16 C21 117.8(18) . . ?
C15 C16 C17 113.0(14) . . ?
C21 C16 C17 129.0(17) . . ?
C16 C17 C13 104.3(12) . . ?
C16 C17 H17A 110.9 . . ?
C13 C17 H17A 110.9 . . ?
C16 C17 H17B 110.9 . . ?
C13 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
C15 C18 C19 120.8(18) . . ?
C15 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 114(2) . . ?
C20 C19 H19 122.8 . . ?
C18 C19 H19 122.8 . . ?
C19 C20 C21 129(2) . . ?
C19 C20 H20 115.7 . . ?
C21 C20 H20 115.7 . . ?
C20 C21 C16 115.1(19) . . ?
C20 C21 H21 122.4 . . ?
C16 C21 H21 122.4 . . ?
N5 C22 N2 120.3(7) . . ?
N5 C22 C23 122.1(8) . . ?
N2 C22 C23 117.6(8) . . ?
C24 C23 C22 119.6(9) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 118.8(9) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C24 C25 C26 120.0(9) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
N5 C26 C25 122.0(8) . . ?
N5 C26 C27 111.2(8) . . ?
C25 C26 C27 126.7(8) . . ?
N6 C27 O3 119.4(9) . . ?
N6 C27 C26 121.2(9) . . ?
O3 C27 C26 119.3(8) . . ?
O3 C28 C32 110.5(10) . . ?
O3 C28 C29 102.3(8) . . ?
C32 C28 C29 108.4(10) . . ?
O3 C28 H28 111.8 . . ?
C32 C28 H28 111.8 . . ?
C29 C28 H28 111.8 . . ?
N6 C29 C30 112.4(9) . . ?
N6 C29 C28 104.1(8) . . ?
C30 C29 C28 103.9(10) . . ?
N6 C29 H29 112.0 . . ?
C30 C29 H29 112.0 . . ?
C28 C29 H29 112.0 . . ?
C33 C30 C31 121.6(14) . . ?
C33 C30 C29 128.8(14) . . ?
C31 C30 C29 109.6(12) . . ?
C36 C31 C30 121.7(14) . . ?
C36 C31 C32 126.5(14) . . ?
C30 C31 C32 111.6(12) . . ?
C31 C32 C28 103.7(11) . . ?
C31 C32 H32A 111.0 . . ?
C28 C32 H32A 111.0 . . ?
C31 C32 H32B 111.0 . . ?
C28 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
C30 C33 C34 116.0(17) . . ?
C30 C33 H33 122.0 . . ?
C34 C33 H33 122.0 . . ?
C33 C34 C35 125.3(19) . . ?
C33 C34 H34 117.4 . . ?
C35 C34 H34 117.4 . . ?
C36 C35 C34 117.2(18) . . ?
C36 C35 H35 121.4 . . ?
C34 C35 H35 121.4 . . ?
C35 C36 C31 116.9(17) . . ?
C35 C36 H36 121.5 . . ?
C31 C36 H36 121.5 . . ?
H4WA O4WA H4WB 116 . . ?
H4WC O4WB H4WD 116 . . ?
H5WA O5WA H5WB 104 . . ?
H5WC O5WB H5WD 100 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Cu1 O1 C1 95.2(9) . . . . ?
N3 Cu1 O1 C1 47.6(7) . . . . ?
Cl1 Cu1 O1 C1 -159.9(7) . . . . ?
Cl2 Cu1 O1 C1 -48.9(7) . . . . ?
O1 Cu1 N3 C7 -14.6(7) . . . . ?
N4 Cu1 N3 C7 -176.7(8) . . . . ?
Cl1 Cu1 N3 C7 -94.4(8) . . . . ?
Cl2 Cu1 N3 C7 78.7(7) . . . . ?
O1 Cu1 N3 C11 156.0(6) . . . . ?
N4 Cu1 N3 C11 -6.2(6) . . . . ?
Cl1 Cu1 N3 C11 76.2(8) . . . . ?
Cl2 Cu1 N3 C11 -110.7(6) . . . . ?
O1 Cu1 N4 C12 -43.3(11) . . . . ?
N3 Cu1 N4 C12 4.6(7) . . . . ?
Cl1 Cu1 N4 C12 -147.6(7) . . . . ?
Cl2 Cu1 N4 C12 99.4(7) . . . . ?
O1 Cu1 N4 C14 133.0(10) . . . . ?
N3 Cu1 N4 C14 -179.1(11) . . . . ?
Cl1 Cu1 N4 C14 28.6(10) . . . . ?
Cl2 Cu1 N4 C14 -84.4(10) . . . . ?
N6 Cu2 N5 C22 -175.0(8) . . . . ?
Cl3 Cu2 N5 C22 -103.8(8) . . . . ?
Cl4 Cu2 N5 C22 41.3(7) . . . . ?
N6 Cu2 N5 C26 3.1(6) . . . . ?
Cl3 Cu2 N5 C26 74.3(9) . . . . ?
Cl4 Cu2 N5 C26 -140.5(6) . . . . ?
N5 Cu2 N6 C27 -2.8(7) . . . . ?
Cl3 Cu2 N6 C27 -162.2(7) . . . . ?
Cl4 Cu2 N6 C27 87.5(8) . . . . ?
N5 Cu2 N6 C29 -173.4(10) . . . . ?
Cl3 Cu2 N6 C29 27.3(10) . . . . ?
Cl4 Cu2 N6 C29 -83.1(10) . . . . ?
Cu1 O1 C1 N2 127.8(7) . . . . ?
Cu1 O1 C1 N1 -52.4(11) . . . . ?
C22 N2 C1 O1 -1.3(12) . . . . ?
C4 N2 C1 O1 174.6(8) . . . . ?
C22 N2 C1 N1 178.8(7) . . . . ?
C4 N2 C1 N1 -5.3(12) . . . . ?
C7 N1 C1 O1 6.7(13) . . . . ?
C2 N1 C1 O1 -171.0(8) . . . . ?
C7 N1 C1 N2 -173.5(7) . . . . ?
C2 N1 C1 N2 8.9(11) . . . . ?
C1 N1 C2 C3 -36.7(11) . . . . ?
C7 N1 C2 C3 145.5(8) . . . . ?
N1 C2 C3 C4 58.3(9) . . . . ?
N1 C2 C3 C5 -63.2(10) . . . . ?
N1 C2 C3 C6 175.2(8) . . . . ?
C1 N2 C4 C3 30.7(11) . . . . ?
C22 N2 C4 C3 -153.4(8) . . . . ?
C5 C3 C4 N2 66.9(9) . . . . ?
C6 C3 C4 N2 -171.9(7) . . . . ?
C2 C3 C4 N2 -54.8(9) . . . . ?
C11 N3 C7 N1 173.4(8) . . . . ?
Cu1 N3 C7 N1 -16.5(12) . . . . ?
C11 N3 C7 C8 -5.9(13) . . . . ?
Cu1 N3 C7 C8 164.1(6) . . . . ?
C1 N1 C7 N3 28.7(12) . . . . ?
C2 N1 C7 N3 -153.5(8) . . . . ?
C1 N1 C7 C8 -151.9(8) . . . . ?
C2 N1 C7 C8 25.9(11) . . . . ?
N3 C7 C8 C9 4.1(13) . . . . ?
N1 C7 C8 C9 -175.3(8) . . . . ?
C7 C8 C9 C10 0.3(13) . . . . ?
C8 C9 C10 C11 -2.6(13) . . . . ?
C7 N3 C11 C10 3.5(13) . . . . ?
Cu1 N3 C11 C10 -167.9(7) . . . . ?
C7 N3 C11 C12 177.8(8) . . . . ?
Cu1 N3 C11 C12 6.4(9) . . . . ?
C9 C10 C11 N3 0.8(14) . . . . ?
C9 C10 C11 C12 -172.7(9) . . . . ?
C14 N4 C12 O2 0.2(13) . . . . ?
Cu1 N4 C12 O2 177.6(7) . . . . ?
C14 N4 C12 C11 -179.9(9) . . . . ?
Cu1 N4 C12 C11 -2.5(12) . . . . ?
C13 O2 C12 N4 -4.7(13) . . . . ?
C13 O2 C12 C11 175.4(9) . . . . ?
N3 C11 C12 N4 -2.8(13) . . . . ?
C10 C11 C12 N4 171.4(10) . . . . ?
N3 C11 C12 O2 177.1(9) . . . . ?
C10 C11 C12 O2 -8.8(15) . . . . ?
C12 O2 C13 C14 6.9(12) . . . . ?
C12 O2 C13 C17 123.8(11) . . . . ?
C12 N4 C14 C13 4.2(12) . . . . ?
Cu1 N4 C14 C13 -172.2(8) . . . . ?
C12 N4 C14 C15 -108.1(12) . . . . ?
Cu1 N4 C14 C15 75.5(14) . . . . ?
O2 C13 C14 N4 -6.6(12) . . . . ?
C17 C13 C14 N4 -125.4(11) . . . . ?
O2 C13 C14 C15 112.0(11) . . . . ?
C17 C13 C14 C15 -6.8(14) . . . . ?
N4 C14 C15 C18 -59(2) . . . . ?
C13 C14 C15 C18 -170.5(16) . . . . ?
N4 C14 C15 C16 115.4(13) . . . . ?
C13 C14 C15 C16 4.2(15) . . . . ?
C18 C15 C16 C21 0(2) . . . . ?
C14 C15 C16 C21 -175.3(13) . . . . ?
C18 C15 C16 C17 175.1(16) . . . . ?
C14 C15 C16 C17 0.2(19) . . . . ?
C15 C16 C17 C13 -4.4(19) . . . . ?
C21 C16 C17 C13 170.5(16) . . . . ?
O2 C13 C17 C16 -108.2(13) . . . . ?
C14 C13 C17 C16 6.8(16) . . . . ?
C16 C15 C18 C19 5(3) . . . . ?
C14 C15 C18 C19 179.1(15) . . . . ?
C15 C18 C19 C20 -6(3) . . . . ?
C18 C19 C20 C21 2(3) . . . . ?
C19 C20 C21 C16 3(3) . . . . ?
C15 C16 C21 C20 -3(3) . . . . ?
C17 C16 C21 C20 -178.0(19) . . . . ?
C26 N5 C22 N2 -178.1(8) . . . . ?
Cu2 N5 C22 N2 0.0(12) . . . . ?
C26 N5 C22 C23 1.7(13) . . . . ?
Cu2 N5 C22 C23 179.8(7) . . . . ?
C1 N2 C22 N5 48.5(11) . . . . ?
C4 N2 C22 N5 -127.6(9) . . . . ?
C1 N2 C22 C23 -131.3(8) . . . . ?
C4 N2 C22 C23 52.6(11) . . . . ?
N5 C22 C23 C24 -0.2(14) . . . . ?
N2 C22 C23 C24 179.6(8) . . . . ?
C22 C23 C24 C25 -1.4(14) . . . . ?
C23 C24 C25 C26 1.4(14) . . . . ?
C22 N5 C26 C25 -1.7(13) . . . . ?
Cu2 N5 C26 C25 179.9(7) . . . . ?
C22 N5 C26 C27 175.5(8) . . . . ?
Cu2 N5 C26 C27 -2.9(9) . . . . ?
C24 C25 C26 N5 0.2(14) . . . . ?
C24 C25 C26 C27 -176.6(9) . . . . ?
C29 N6 C27 O3 -3.5(12) . . . . ?
Cu2 N6 C27 O3 -176.9(7) . . . . ?
C29 N6 C27 C26 175.6(9) . . . . ?
Cu2 N6 C27 C26 2.2(12) . . . . ?
C28 O3 C27 N6 -8.0(12) . . . . ?
C28 O3 C27 C26 172.9(8) . . . . ?
N5 C26 C27 N6 0.6(13) . . . . ?
C25 C26 C27 N6 177.6(10) . . . . ?
N5 C26 C27 O3 179.7(8) . . . . ?
C25 C26 C27 O3 -3.3(15) . . . . ?
C27 O3 C28 C32 129.9(10) . . . . ?
C27 O3 C28 C29 14.7(10) . . . . ?
C27 N6 C29 C30 -98.9(11) . . . . ?
Cu2 N6 C29 C30 72.1(14) . . . . ?
C27 N6 C29 C28 12.9(11) . . . . ?
Cu2 N6 C29 C28 -176.1(7) . . . . ?
O3 C28 C29 N6 -16.7(11) . . . . ?
C32 C28 C29 N6 -133.4(10) . . . . ?
O3 C28 C29 C30 101.2(10) . . . . ?
C32 C28 C29 C30 -15.5(12) . . . . ?
N6 C29 C30 C33 -58(2) . . . . ?
C28 C29 C30 C33 -170.1(15) . . . . ?
N6 C29 C30 C31 120.0(12) . . . . ?
C28 C29 C30 C31 8.1(14) . . . . ?
C33 C30 C31 C36 5(2) . . . . ?
C29 C30 C31 C36 -173.2(14) . . . . ?
C33 C30 C31 C32 -179.2(14) . . . . ?
C29 C30 C31 C32 2.4(17) . . . . ?
C36 C31 C32 C28 163.3(15) . . . . ?
C30 C31 C32 C28 -12.0(16) . . . . ?
O3 C28 C32 C31 -94.5(12) . . . . ?
C29 C28 C32 C31 16.8(13) . . . . ?
C31 C30 C33 C34 -7(2) . . . . ?
C29 C30 C33 C34 171.4(15) . . . . ?
C30 C33 C34 C35 -1(3) . . . . ?
C33 C34 C35 C36 11(3) . . . . ?
C34 C35 C36 C31 -12(3) . . . . ?
C30 C31 C36 C35 4(3) . . . . ?
C32 C31 C36 C35 -170.4(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.139