# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
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data_NOV116
#TrackingRef 'NOV116.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H56 Cu2 N O10, C5 H9 O2'
_chemical_formula_sum            'C33 H65 Cu2 N O12'
_chemical_formula_weight         794.94


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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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 21/n'
_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                   18.3217(18)
_cell_length_b                   11.4532(13)
_cell_length_c                   21.918(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.307(5)
_cell_angle_gamma                90.00
_cell_volume                     4313.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7709
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      24.66


_exptl_crystal_description       PRISM
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_process_details   SADABS


_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40413
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         25.68
_reflns_number_total             8187
_reflns_number_gt                5847
_reflns_threshold_expression     >2sigma(I)

_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-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.
;

_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^)+(0.0653P)^2^+5.2870P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8187
_refine_ls_number_parameters     483
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1347
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.156 0.054 0.350 57 9 ' '
2 0.844 -0.054 0.650 58 8 ' '
3 0.348 0.184 0.530 11 0 ' '
4 0.656 0.446 0.850 58 9 ' '
5 0.848 0.315 0.030 11 0 ' '
6 0.344 0.554 0.150 58 8 ' '
7 0.152 0.684 0.970 11 0 ' '
8 0.652 0.815 0.470 11 0 ' '
_platon_squeeze_details          
;
;

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
C1 C 0.1726(2) -0.1174(3) 0.88063(17) 0.0328(9) Uani 1 1 d . . .
H1A H 0.1167 -0.1343 0.8710 0.039 Uiso 1 1 calc R . .
H1B H 0.2007 -0.1929 0.8876 0.039 Uiso 1 1 calc R . .
C2 C 0.2027(2) -0.0457(4) 0.94213(17) 0.0327(9) Uani 1 1 d . . .
H2A H 0.2101 -0.0967 0.9803 0.039 Uiso 1 1 calc R . .
H2B H 0.2538 -0.0118 0.9461 0.039 Uiso 1 1 calc R . .
C3 C 0.2615(2) -0.0844(3) 0.81847(17) 0.0286(8) Uani 1 1 d . . .
H3A H 0.2918 -0.1300 0.8573 0.034 Uiso 1 1 calc R . .
H3B H 0.2539 -0.1341 0.7798 0.034 Uiso 1 1 calc R . .
C4 C 0.3078(2) 0.0215(4) 0.81393(17) 0.0314(9) Uani 1 1 d . . .
H4A H 0.3539 -0.0033 0.8034 0.038 Uiso 1 1 calc R . .
H4B H 0.2756 0.0725 0.7783 0.038 Uiso 1 1 calc R . .
C5 C 0.1133(2) -0.0759(3) 0.75928(17) 0.0293(8) Uani 1 1 d . . .
C6 C 0.0407(2) -0.0250(4) 0.7682(2) 0.0416(10) Uani 1 1 d . . .
H6A H 0.0504 0.0564 0.7824 0.062 Uiso 1 1 calc R . .
H6B H 0.0279 -0.0703 0.8011 0.062 Uiso 1 1 calc R . .
H6C H -0.0029 -0.0286 0.7268 0.062 Uiso 1 1 calc R . .
C7 C 0.1041(2) -0.2057(4) 0.7432(2) 0.0405(10) Uani 1 1 d . . .
H7A H 0.0613 -0.2172 0.7019 0.061 Uiso 1 1 calc R . .
H7B H 0.0925 -0.2474 0.7779 0.061 Uiso 1 1 calc R . .
H7C H 0.1524 -0.2361 0.7397 0.061 Uiso 1 1 calc R . .
C8 C 0.1302(2) -0.0074(4) 0.70588(18) 0.0374(10) Uani 1 1 d . . .
H8A H 0.1748 -0.0422 0.6977 0.056 Uiso 1 1 calc R . .
H8B H 0.1420 0.0739 0.7197 0.056 Uiso 1 1 calc R . .
H8C H 0.0845 -0.0099 0.6659 0.056 Uiso 1 1 calc R . .
C11 C 0.0959(2) -0.1104(3) 1.09343(17) 0.0297(8) Uani 1 1 d . A .
C12 C 0.1563(2) -0.1715(4) 1.1509(2) 0.0489(12) Uani 1 1 d . . .
C13 C 0.2356(6) -0.1359(15) 1.1592(6) 0.084(5) Uani 0.649(16) 1 d P A 2
H13A H 0.2724 -0.1841 1.1929 0.127 Uiso 0.649(16) 1 calc PR A 2
H13B H 0.2428 -0.0537 1.1723 0.127 Uiso 0.649(16) 1 calc PR A 2
H13C H 0.2448 -0.1460 1.1181 0.127 Uiso 0.649(16) 1 calc PR A 2
C14 C 0.1481(10) -0.3039(10) 1.1285(9) 0.165(10) Uani 0.649(16) 1 d PU A 2
H14A H 0.1863 -0.3513 1.1617 0.247 Uiso 0.649(16) 1 calc PR A 2
H14B H 0.1574 -0.3107 1.0872 0.247 Uiso 0.649(16) 1 calc PR A 2
H14C H 0.0955 -0.3317 1.1227 0.247 Uiso 0.649(16) 1 calc PR A 2
C15 C 0.1348(7) -0.164(2) 1.2100(5) 0.130(9) Uani 0.649(16) 1 d PU A 2
H15A H 0.0791 -0.1795 1.1986 0.194 Uiso 0.649(16) 1 calc PR A 2
H15B H 0.1465 -0.0852 1.2287 0.194 Uiso 0.649(16) 1 calc PR A 2
H15C H 0.1647 -0.2214 1.2420 0.194 Uiso 0.649(16) 1 calc PR A 2
C21 C 0.0393(2) 0.1854(3) 1.06680(17) 0.0282(8) Uani 1 1 d . A .
C22 C 0.0667(3) 0.2973(4) 1.1056(2) 0.0431(11) Uani 1 1 d . . .
C23 C 0.1489(4) 0.3123(9) 1.1251(6) 0.200(6) Uani 1 1 d . . .
H23A H 0.1626 0.3925 1.1404 0.300 Uiso 1 1 calc R . .
H23B H 0.1656 0.2972 1.0879 0.300 Uiso 1 1 calc R . .
H23C H 0.1750 0.2576 1.1602 0.300 Uiso 1 1 calc R . .
C24 C 0.0349(6) 0.3978(6) 1.0542(4) 0.138(4) Uani 1 1 d . . .
H24A H 0.0554 0.4730 1.0742 0.208 Uiso 1 1 calc R . .
H24B H -0.0221 0.3990 1.0395 0.208 Uiso 1 1 calc R . .
H24C H 0.0516 0.3839 1.0170 0.208 Uiso 1 1 calc R . .
C25 C 0.0291(5) 0.3193(6) 1.1540(4) 0.120(3) Uani 1 1 d . . .
H25A H 0.0406 0.2547 1.1852 0.180 Uiso 1 1 calc R . .
H25B H -0.0273 0.3254 1.1319 0.180 Uiso 1 1 calc R . .
H25C H 0.0490 0.3923 1.1770 0.180 Uiso 1 1 calc R . .
C31 C 0.5621(2) 0.1943(3) 0.99208(17) 0.0292(8) Uani 1 1 d . . .
C32 C 0.5968(2) 0.3149(3) 0.9883(2) 0.0372(9) Uani 1 1 d . . .
C33 C 0.5398(3) 0.3922(5) 0.9390(3) 0.084(2) Uani 1 1 d . . .
H33A H 0.5601 0.4721 0.9434 0.126 Uiso 1 1 calc R . .
H33B H 0.4900 0.3916 0.9463 0.126 Uiso 1 1 calc R . .
H33C H 0.5322 0.3632 0.8951 0.126 Uiso 1 1 calc R . .
C34 C 0.6151(4) 0.3717(5) 1.0561(3) 0.084(2) Uani 1 1 d . . .
H34A H 0.6490 0.3198 1.0896 0.126 Uiso 1 1 calc R . .
H34B H 0.5665 0.3845 1.0644 0.126 Uiso 1 1 calc R . .
H34C H 0.6414 0.4466 1.0573 0.126 Uiso 1 1 calc R . .
C35 C 0.6713(4) 0.3020(5) 0.9766(4) 0.098(2) Uani 1 1 d . . .
H35A H 0.6615 0.2658 0.9340 0.147 Uiso 1 1 calc R . .
H35B H 0.7067 0.2526 1.0106 0.147 Uiso 1 1 calc R . .
H35C H 0.6949 0.3790 0.9775 0.147 Uiso 1 1 calc R . .
C41 C 0.5507(2) -0.0859(3) 0.91704(18) 0.0328(9) Uani 1 1 d . . .
C42 C 0.5795(2) -0.1363(4) 0.86469(19) 0.0429(11) Uani 1 1 d . . .
C43 C 0.6639(4) -0.1647(8) 0.8918(3) 0.120(3) Uani 1 1 d . . .
H43A H 0.6722 -0.2299 0.9225 0.180 Uiso 1 1 calc R . .
H43B H 0.6929 -0.0963 0.9144 0.180 Uiso 1 1 calc R . .
H43C H 0.6821 -0.1868 0.8563 0.180 Uiso 1 1 calc R . .
C44 C 0.5280(5) -0.2353(7) 0.8333(4) 0.139(4) Uani 1 1 d . . .
H44A H 0.5407 -0.2624 0.7958 0.209 Uiso 1 1 calc R . .
H44B H 0.4736 -0.2097 0.8188 0.209 Uiso 1 1 calc R . .
H44C H 0.5356 -0.2993 0.8646 0.209 Uiso 1 1 calc R . .
C45 C 0.5704(4) -0.0408(6) 0.8128(3) 0.085(2) Uani 1 1 d . . .
H45A H 0.5998 0.0287 0.8335 0.127 Uiso 1 1 calc R . .
H45B H 0.5152 -0.0207 0.7924 0.127 Uiso 1 1 calc R . .
H45C H 0.5904 -0.0699 0.7796 0.127 Uiso 1 1 calc R . .
C51 C 0.1966(2) 0.2718(3) 0.85185(17) 0.0297(8) Uani 1 1 d . . .
C52 C 0.1665(2) 0.3712(3) 0.88341(18) 0.0331(9) Uani 1 1 d . . .
C53 C 0.0810(3) 0.3510(4) 0.8761(3) 0.0553(13) Uani 1 1 d . . .
H53A H 0.0490 0.3495 0.8299 0.083 Uiso 1 1 calc R . .
H53B H 0.0634 0.4143 0.8977 0.083 Uiso 1 1 calc R . .
H53C H 0.0762 0.2762 0.8961 0.083 Uiso 1 1 calc R . .
C54 C 0.1743(3) 0.4882(4) 0.8532(2) 0.0460(11) Uani 1 1 d . . .
H54A H 0.2289 0.5015 0.8582 0.069 Uiso 1 1 calc R . .
H54B H 0.1565 0.5508 0.8752 0.069 Uiso 1 1 calc R . .
H54C H 0.1425 0.4877 0.8069 0.069 Uiso 1 1 calc R . .
C55 C 0.2171(3) 0.3701(5) 0.9555(2) 0.0623(14) Uani 1 1 d . . .
H55A H 0.2093 0.2964 0.9751 0.093 Uiso 1 1 calc R . .
H55B H 0.2024 0.4354 0.9776 0.093 Uiso 1 1 calc R . .
H55C H 0.2719 0.3776 0.9598 0.093 Uiso 1 1 calc R . .
O1 O 0.14971(14) 0.0461(2) 0.94186(12) 0.0301(6) Uani 1 1 d . . .
H1O H 0.1574 0.1216 0.9271 0.036 Uiso 1 1 calc R . .
O2 O 0.33265(13) 0.0851(2) 0.87311(11) 0.0301(6) Uani 1 1 d . . .
H2 H 0.3041 0.1518 0.8775 0.036 Uiso 1 1 calc R . .
O11 O 0.11815(15) -0.0746(3) 1.04873(12) 0.0397(7) Uani 1 1 d . . .
O12 O 0.02832(15) -0.1005(2) 1.09447(12) 0.0380(7) Uani 1 1 d . . .
O21 O 0.07358(15) 0.1564(2) 1.02855(13) 0.0376(7) Uani 1 1 d . . .
O22 O -0.01587(16) 0.1291(2) 1.07420(13) 0.0369(7) Uani 1 1 d . . .
O31 O 0.49396(15) 0.1752(2) 0.95509(13) 0.0403(7) Uani 1 1 d . . .
O32 O 0.60434(15) 0.1233(2) 1.03312(13) 0.0367(6) Uani 1 1 d . . .
O41 O 0.48417(16) -0.0413(3) 0.89738(12) 0.0418(7) Uani 1 1 d . . .
O42 O 0.59489(15) -0.0932(3) 0.97546(13) 0.0405(7) Uani 1 1 d . . .
Cu1 Cu 0.05253(2) 0.01684(4) 0.97420(2) 0.02375(13) Uani 1 1 d . . .
Cu2 Cu 0.43607(2) 0.03140(4) 0.954515(19) 0.02571(13) Uani 1 1 d . . .
N1 N 0.18251(16) -0.0562(3) 0.82279(13) 0.0237(6) Uani 1 1 d . . .
H1N H 0.1831 0.0234 0.8315 0.028 Uiso 1 1 calc R . .
C14A C 0.1903(13) -0.0579(19) 1.2008(9) 0.101(10) Uani 0.351(16) 1 d P A 1
H14D H 0.1500 -0.0305 1.2173 0.152 Uiso 0.351(16) 1 calc PR A 1
H14E H 0.2044 0.0054 1.1769 0.152 Uiso 0.351(16) 1 calc PR A 1
H14F H 0.2363 -0.0821 1.2373 0.152 Uiso 0.351(16) 1 calc PR A 1
C13A C 0.1241(11) -0.263(2) 1.1798(12) 0.083(8) Uani 0.351(16) 1 d P A 1
H13D H 0.1626 -0.2864 1.2217 0.124 Uiso 0.351(16) 1 calc PR A 1
H13E H 0.1108 -0.3310 1.1507 0.124 Uiso 0.351(16) 1 calc PR A 1
H13F H 0.0771 -0.2345 1.1867 0.124 Uiso 0.351(16) 1 calc PR A 1
C15A C 0.2241(12) -0.217(3) 1.1352(12) 0.079(8) Uani 0.351(16) 1 d PU A 1
H15D H 0.2561 -0.2668 1.1709 0.119 Uiso 0.351(16) 1 calc PR A 1
H15E H 0.2554 -0.1517 1.1293 0.119 Uiso 0.351(16) 1 calc PR A 1
H15F H 0.2053 -0.2632 1.0950 0.119 Uiso 0.351(16) 1 calc PR A 1
O51 O 0.16581(18) 0.1737(2) 0.84825(14) 0.0445(7) Uani 1 1 d U . .
O52 O 0.2556(2) 0.2883(3) 0.83740(19) 0.0655(10) Uani 1 1 d U . .

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
C1 0.044(2) 0.031(2) 0.031(2) 0.0066(16) 0.0232(18) 0.0067(18)
C2 0.027(2) 0.050(3) 0.0258(18) 0.0059(17) 0.0151(16) 0.0132(18)
C3 0.0247(19) 0.037(2) 0.0244(18) -0.0028(16) 0.0083(15) 0.0070(16)
C4 0.0223(18) 0.050(2) 0.0228(18) -0.0040(17) 0.0096(15) 0.0023(17)
C5 0.0261(19) 0.035(2) 0.0259(18) 0.0007(16) 0.0079(16) -0.0021(16)
C6 0.026(2) 0.047(3) 0.052(3) 0.000(2) 0.0135(19) 0.0005(19)
C7 0.041(2) 0.039(2) 0.041(2) -0.0066(19) 0.014(2) -0.0079(19)
C8 0.034(2) 0.048(3) 0.0248(19) 0.0051(17) 0.0042(17) -0.0048(19)
C11 0.031(2) 0.031(2) 0.0280(19) 0.0028(16) 0.0111(17) 0.0013(17)
C12 0.035(2) 0.068(3) 0.044(2) 0.024(2) 0.013(2) 0.005(2)
C13 0.032(5) 0.146(13) 0.069(8) 0.040(8) 0.010(5) -0.004(7)
C14 0.176(18) 0.057(7) 0.176(16) 0.033(9) -0.048(14) 0.034(9)
C15 0.076(8) 0.28(3) 0.040(6) 0.073(10) 0.029(6) 0.066(13)
C21 0.030(2) 0.026(2) 0.0316(19) 0.0001(16) 0.0145(17) 0.0022(16)
C22 0.047(3) 0.041(2) 0.052(3) -0.016(2) 0.031(2) -0.013(2)
C23 0.070(5) 0.222(11) 0.312(14) -0.226(11) 0.072(7) -0.063(6)
C24 0.258(12) 0.050(4) 0.131(7) -0.015(4) 0.096(8) -0.011(5)
C25 0.163(7) 0.100(5) 0.152(7) -0.098(5) 0.125(6) -0.079(5)
C31 0.027(2) 0.035(2) 0.0251(18) -0.0032(16) 0.0075(17) 0.0048(17)
C32 0.031(2) 0.033(2) 0.043(2) 0.0048(18) 0.0062(18) 0.0022(17)
C33 0.062(4) 0.050(3) 0.106(5) 0.026(3) -0.016(3) -0.005(3)
C34 0.126(6) 0.052(3) 0.071(4) -0.018(3) 0.030(4) -0.032(4)
C35 0.078(4) 0.054(4) 0.190(7) 0.030(4) 0.084(5) 0.007(3)
C41 0.032(2) 0.037(2) 0.032(2) -0.0072(17) 0.0142(18) 0.0003(18)
C42 0.041(2) 0.058(3) 0.035(2) -0.013(2) 0.020(2) 0.010(2)
C43 0.081(5) 0.226(9) 0.060(4) -0.016(5) 0.032(3) 0.077(5)
C44 0.192(9) 0.120(6) 0.174(8) -0.106(6) 0.149(7) -0.078(6)
C45 0.099(5) 0.110(5) 0.063(4) 0.006(3) 0.051(4) 0.021(4)
C51 0.031(2) 0.031(2) 0.032(2) 0.0060(16) 0.0170(17) -0.0011(17)
C52 0.042(2) 0.027(2) 0.035(2) 0.0021(16) 0.0189(18) -0.0010(17)
C53 0.057(3) 0.042(3) 0.087(4) -0.003(2) 0.050(3) 0.005(2)
C54 0.060(3) 0.033(2) 0.058(3) 0.004(2) 0.037(2) 0.002(2)
C55 0.096(4) 0.054(3) 0.034(2) -0.006(2) 0.019(3) -0.008(3)
O1 0.0304(14) 0.0325(15) 0.0364(14) -0.0003(11) 0.0229(12) -0.0002(11)
O2 0.0221(13) 0.0380(15) 0.0271(13) -0.0029(11) 0.0047(11) 0.0049(11)
O11 0.0368(16) 0.0544(18) 0.0353(15) 0.0146(13) 0.0218(13) 0.0078(14)
O12 0.0298(15) 0.0507(18) 0.0382(15) 0.0136(13) 0.0179(12) 0.0053(13)
O21 0.0398(16) 0.0373(16) 0.0476(16) -0.0145(13) 0.0301(14) -0.0087(13)
O22 0.0429(16) 0.0349(15) 0.0439(16) -0.0125(12) 0.0290(14) -0.0105(13)
O31 0.0282(15) 0.0398(16) 0.0423(16) 0.0061(13) -0.0013(13) -0.0026(12)
O32 0.0301(14) 0.0343(15) 0.0384(15) 0.0052(12) 0.0027(12) 0.0025(12)
O41 0.0320(15) 0.063(2) 0.0297(14) -0.0095(13) 0.0100(12) 0.0142(14)
O42 0.0314(15) 0.0571(19) 0.0327(15) -0.0093(13) 0.0106(13) 0.0138(13)
Cu1 0.0250(2) 0.0260(2) 0.0253(2) -0.00095(18) 0.01528(19) -0.00027(18)
Cu2 0.0197(2) 0.0333(3) 0.0232(2) -0.00494(18) 0.00630(18) 0.00286(18)
N1 0.0254(16) 0.0260(16) 0.0223(14) 0.0012(12) 0.0115(12) 0.0048(12)
C14A 0.091(17) 0.113(17) 0.053(11) -0.007(11) -0.034(11) -0.001(12)
C13A 0.055(10) 0.12(2) 0.074(16) 0.064(14) 0.023(11) 0.011(13)
C15A 0.040(12) 0.12(2) 0.082(15) 0.056(14) 0.031(11) 0.048(14)
O51 0.064(2) 0.0297(16) 0.0565(18) -0.0024(13) 0.0413(16) -0.0024(14)
O52 0.071(2) 0.045(2) 0.108(3) 0.0079(19) 0.067(2) 0.0038(17)

_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
C1 C2 1.510(5) . ?
C1 N1 1.514(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.429(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.503(5) . ?
C3 N1 1.517(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.418(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C7 1.524(5) . ?
C5 C6 1.526(5) . ?
C5 C8 1.527(5) . ?
C5 N1 1.540(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 O12 1.251(4) . ?
C11 O11 1.254(4) . ?
C11 C12 1.527(5) . ?
C12 C13A 1.456(18) . ?
C12 C13 1.458(11) . ?
C12 C15A 1.494(19) . ?
C12 C15 1.483(11) . ?
C12 C14 1.585(14) . ?
C12 C14A 1.675(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 O21 1.254(4) . ?
C21 O22 1.256(4) . ?
C21 C22 1.524(5) . ?
C22 C23 1.427(8) . ?
C22 C25 1.470(7) . ?
C22 C24 1.574(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 O31 1.250(4) . ?
C31 O32 1.260(4) . ?
C31 C32 1.535(5) . ?
C32 C35 1.480(7) . ?
C32 C33 1.502(6) . ?
C32 C34 1.550(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C41 O41 1.252(4) . ?
C41 O42 1.258(4) . ?
C41 C42 1.532(5) . ?
C42 C44 1.483(8) . ?
C42 C43 1.488(7) . ?
C42 C45 1.544(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C51 O52 1.243(5) . ?
C51 O51 1.247(4) . ?
C51 C52 1.531(5) . ?
C52 C54 1.523(5) . ?
C52 C55 1.529(6) . ?
C52 C53 1.536(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O1 Cu1 2.159(2) . ?
O1 H1O 0.9500 . ?
O2 Cu2 2.192(2) . ?
O2 H2 0.9500 . ?
O11 Cu1 1.961(3) . ?
O12 Cu1 1.957(3) 3_557 ?
O21 Cu1 1.950(3) . ?
O22 Cu1 1.969(3) 3_557 ?
O31 Cu2 1.957(3) . ?
O32 Cu2 1.974(3) 3_657 ?
O41 Cu2 1.951(3) . ?
O42 Cu2 1.945(3) 3_657 ?
Cu1 O12 1.957(3) 3_557 ?
Cu1 O22 1.969(3) 3_557 ?
Cu1 Cu1 2.5776(8) 3_557 ?
Cu2 O42 1.945(3) 3_657 ?
Cu2 O32 1.974(3) 3_657 ?
Cu2 Cu2 2.5959(8) 3_657 ?
N1 H1N 0.9300 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 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
C2 C1 N1 112.5(3) . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
N1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
O1 C2 C1 111.1(3) . . ?
O1 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
O1 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 N1 113.9(3) . . ?
C4 C3 H3A 108.8 . . ?
N1 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
N1 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
O2 C4 C3 111.3(3) . . ?
O2 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
O2 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C7 C5 C6 111.7(3) . . ?
C7 C5 C8 111.1(3) . . ?
C6 C5 C8 108.6(3) . . ?
C7 C5 N1 110.0(3) . . ?
C6 C5 N1 108.0(3) . . ?
C8 C5 N1 107.2(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O12 C11 O11 125.2(3) . . ?
O12 C11 C12 117.7(3) . . ?
O11 C11 C12 117.1(3) . . ?
C13A C12 C13 133.2(10) . . ?
C13A C12 C15A 110.0(15) . . ?
C13 C12 C15A 41.8(10) . . ?
C13A C12 C15 52.5(10) . . ?
C13 C12 C15 115.3(9) . . ?
C15A C12 C15 135.7(10) . . ?
C13A C12 C11 113.8(8) . . ?
C13 C12 C11 112.4(6) . . ?
C15A C12 C11 113.2(8) . . ?
C15 C12 C11 110.9(6) . . ?
C13A C12 C14 55.6(12) . . ?
C13 C12 C14 106.8(10) . . ?
C15A C12 C14 65.8(13) . . ?
C15 C12 C14 107.6(11) . . ?
C11 C12 C14 102.7(6) . . ?
C13A C12 C14A 113.0(14) . . ?
C13 C12 C14A 64.7(10) . . ?
C15A C12 C14A 105.8(15) . . ?
C15 C12 C14A 62.2(11) . . ?
C11 C12 C14A 100.4(7) . . ?
C14 C12 C14A 156.8(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O21 C21 O22 124.2(3) . . ?
O21 C21 C22 116.9(3) . . ?
O22 C21 C22 118.8(3) . . ?
C23 C22 C25 118.3(6) . . ?
C23 C22 C21 112.1(4) . . ?
C25 C22 C21 113.6(4) . . ?
C23 C22 C24 102.4(7) . . ?
C25 C22 C24 104.0(5) . . ?
C21 C22 C24 104.3(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O31 C31 O32 125.3(4) . . ?
O31 C31 C32 117.5(3) . . ?
O32 C31 C32 117.2(3) . . ?
C35 C32 C33 112.8(5) . . ?
C35 C32 C31 110.1(4) . . ?
C33 C32 C31 111.8(4) . . ?
C35 C32 C34 107.6(5) . . ?
C33 C32 C34 107.9(4) . . ?
C31 C32 C34 106.3(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O41 C41 O42 125.7(3) . . ?
O41 C41 C42 116.3(3) . . ?
O42 C41 C42 118.1(3) . . ?
C44 C42 C43 115.0(6) . . ?
C44 C42 C41 107.8(4) . . ?
C43 C42 C41 111.3(4) . . ?
C44 C42 C45 108.2(5) . . ?
C43 C42 C45 106.3(5) . . ?
C41 C42 C45 107.9(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O52 C51 O51 122.4(4) . . ?
O52 C51 C52 118.9(3) . . ?
O51 C51 C52 118.3(3) . . ?
C54 C52 C55 110.0(4) . . ?
C54 C52 C51 110.9(3) . . ?
C55 C52 C51 106.0(3) . . ?
C54 C52 C53 109.5(4) . . ?
C55 C52 C53 109.7(4) . . ?
C51 C52 C53 110.8(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C2 O1 Cu1 121.4(2) . . ?
C2 O1 H1O 119.3 . . ?
Cu1 O1 H1O 119.3 . . ?
C4 O2 Cu2 120.8(2) . . ?
C4 O2 H2 119.6 . . ?
Cu2 O2 H2 119.6 . . ?
C11 O11 Cu1 123.6(2) . . ?
C11 O12 Cu1 121.3(2) . 3_557 ?
C21 O21 Cu1 125.9(2) . . ?
C21 O22 Cu1 120.4(2) . 3_557 ?
C31 O31 Cu2 124.7(2) . . ?
C31 O32 Cu2 120.7(2) . 3_657 ?
C41 O41 Cu2 123.8(2) . . ?
C41 O42 Cu2 121.2(2) . 3_657 ?
O21 Cu1 O12 90.27(12) . 3_557 ?
O21 Cu1 O11 89.70(12) . . ?
O12 Cu1 O11 169.56(11) 3_557 . ?
O21 Cu1 O22 169.45(11) . 3_557 ?
O12 Cu1 O22 88.62(12) 3_557 3_557 ?
O11 Cu1 O22 89.50(12) . 3_557 ?
O21 Cu1 O1 93.58(10) . . ?
O12 Cu1 O1 99.31(10) 3_557 . ?
O11 Cu1 O1 91.11(10) . . ?
O22 Cu1 O1 96.94(10) 3_557 . ?
O21 Cu1 Cu1 82.77(8) . 3_557 ?
O12 Cu1 Cu1 85.96(8) 3_557 3_557 ?
O11 Cu1 Cu1 83.69(8) . 3_557 ?
O22 Cu1 Cu1 86.69(8) 3_557 3_557 ?
O1 Cu1 Cu1 173.64(7) . 3_557 ?
O42 Cu2 O41 169.28(11) 3_657 . ?
O42 Cu2 O31 89.66(13) 3_657 . ?
O41 Cu2 O31 89.95(13) . . ?
O42 Cu2 O32 89.57(12) 3_657 3_657 ?
O41 Cu2 O32 88.82(12) . 3_657 ?
O31 Cu2 O32 169.28(11) . 3_657 ?
O42 Cu2 O2 97.69(10) 3_657 . ?
O41 Cu2 O2 93.02(10) . . ?
O31 Cu2 O2 94.74(10) . . ?
O32 Cu2 O2 95.96(10) 3_657 . ?
O42 Cu2 Cu2 85.83(8) 3_657 3_657 ?
O41 Cu2 Cu2 83.48(8) . 3_657 ?
O31 Cu2 Cu2 83.44(8) . 3_657 ?
O32 Cu2 Cu2 85.84(8) 3_657 3_657 ?
O2 Cu2 Cu2 176.04(7) . 3_657 ?
C1 N1 C3 110.4(3) . . ?
C1 N1 C5 112.9(3) . . ?
C3 N1 C5 114.6(3) . . ?
C1 N1 H1N 106.1 . . ?
C3 N1 H1N 106.1 . . ?
C5 N1 H1N 106.1 . . ?
C12 C14A H14D 109.5 . . ?
C12 C14A H14E 109.5 . . ?
C12 C14A H14F 109.5 . . ?
C12 C13A H13D 109.5 . . ?
C12 C13A H13E 109.5 . . ?
C12 C13A H13F 109.5 . . ?
C12 C15A H15D 109.5 . . ?
C12 C15A H15E 109.5 . . ?
C12 C15A H15F 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
O1 H1O O51 0.95 1.89 2.617(4) 132 .
O2 H2 O52 0.95 1.86 2.694(4) 145 .
O2 H2 O51 0.95 2.40 3.085(4) 129 .
N1 H1N O51 0.93 1.81 2.730(4) 169 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.078


_database_code_depnum_ccdc_archive 'CCDC 917888'