# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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:
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#  from this site to visualise CIF-encoded structures and 
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data_Cupym(3)a13616-sr

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H94 Cu N12 O6'
_chemical_formula_weight         1118.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
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                   10.3932(4)
_cell_length_b                   20.4318(7)
_cell_length_c                   32.1985(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.685(2)
_cell_angle_gamma                90.00
_cell_volume                     6759.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    'Bruker APEX2'
_cell_measurement_theta_min      1.28
_cell_measurement_theta_max      25.07

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2412
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8865
_exptl_absorpt_correction_T_max  0.9707
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45917
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         25.07
_reflns_number_total             11981
_reflns_number_gt                6101
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  XShell6.3.1
_computing_molecular_graphics    'Bruker AXS XP version5.1'
_computing_publication_material  'Shelxtl XCIF Ver2008/2'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.3382P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11981
_refine_ls_number_parameters     729
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1736
_refine_ls_R_factor_gt           0.0972
_refine_ls_wR_factor_ref         0.2422
_refine_ls_wR_factor_gt          0.2150
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49320(6) 0.12002(3) 0.25200(2) 0.0458(3) Uani 1 1 d . A 4
N1 N 0.5087(4) 0.16517(19) 0.11440(12) 0.0324(10) Uani 1 1 d . A 4
N2 N 0.4842(4) 0.10605(18) 0.09534(12) 0.0308(10) Uani 1 1 d . A 4
N3 N 0.7324(4) 0.13209(17) 0.12397(13) 0.0310(10) Uani 1 1 d . A 4
N4 N 0.7526(4) 0.07395(18) 0.14579(13) 0.0350(10) Uani 1 1 d . A 4
N5 N 0.4797(3) 0.07746(17) 0.38973(11) 0.0249(9) Uani 1 1 d . A 4
N6 N 0.5021(4) 0.13759(17) 0.40825(12) 0.0272(9) Uani 1 1 d . A 4
N7 N 0.2548(3) 0.11003(17) 0.38060(12) 0.0279(9) Uani 1 1 d . A 4
N8 N 0.2380(4) 0.16888(17) 0.35924(13) 0.0304(10) Uani 1 1 d . A 4
N9 N 0.3089(4) 0.1404(2) 0.22380(14) 0.0445(11) Uani 1 1 d . A 4
N10 N 0.6777(4) 0.1019(2) 0.28086(13) 0.0429(11) Uani 1 1 d . A 4
N11 N 0.0964(6) 0.1791(3) 0.2276(2) 0.0763(19) Uani 0.50 1 d P B 4
N12 N 0.8422(5) 0.1179(3) 0.34026(18) 0.0655(17) Uani 0.50 1 d P C 4
N11' N 0.1430(6) 0.1262(3) 0.1653(2) 0.078(2) Uani 0.50 1 d P D 4
N12' N 0.8924(6) 0.0654(3) 0.2777(2) 0.0689(17) Uani 0.50 1 d P E 4
O1 O 0.5498(3) 0.13724(18) 0.19776(10) 0.0434(9) Uani 1 1 d . A 4
O2 O 0.7389(4) 0.19274(18) 0.20815(12) 0.0600(11) Uani 1 1 d . A 4
O3 O 0.4369(3) 0.10379(18) 0.30643(10) 0.0430(9) Uani 1 1 d . A 4
O4 O 0.2461(4) 0.04924(18) 0.29658(12) 0.0533(10) Uani 1 1 d . A 4
O5 O 0.4702(4) 0.0075(2) 0.22896(13) 0.0620(11) Uani 1 1 d . F 4
H5 H 0.4033 -0.0080 0.2370 0.093 Uiso 1 1 calc R F 4
O6 O 0.5216(5) 0.2355(2) 0.27378(13) 0.0739(13) Uani 1 1 d . G 4
H6 H 0.5732 0.2569 0.2613 0.111 Uiso 1 1 calc R G 4
C1 C 0.6441(5) 0.1678(2) 0.18613(17) 0.0384(13) Uani 1 1 d . A 4
C2 C 0.6386(5) 0.1756(2) 0.13811(15) 0.0309(12) Uani 1 1 d . A 4
H2 H 0.6653 0.2215 0.1327 0.037 Uiso 1 1 calc R A 4
C3 C 0.4050(5) 0.2067(2) 0.10641(16) 0.0367(13) Uani 1 1 d . A 4
C4 C 0.3986(6) 0.2761(3) 0.12269(19) 0.0495(15) Uani 1 1 d . A 4
C5 C 0.4454(7) 0.2833(3) 0.17037(19) 0.078(2) Uani 1 1 d . A 4
H5A H 0.4008 0.2510 0.1856 0.117 Uiso 1 1 calc R A 4
H5B H 0.4255 0.3274 0.1794 0.117 Uiso 1 1 calc R A 4
H5C H 0.5396 0.2759 0.1763 0.117 Uiso 1 1 calc R A 4
C6 C 0.2581(6) 0.3001(3) 0.1153(2) 0.076(2) Uani 1 1 d . A 4
H6A H 0.2257 0.3004 0.0851 0.114 Uiso 1 1 calc R A 4
H6B H 0.2540 0.3445 0.1266 0.114 Uiso 1 1 calc R A 4
H6C H 0.2041 0.2708 0.1296 0.114 Uiso 1 1 calc R A 4
C7 C 0.4762(7) 0.3217(3) 0.0977(2) 0.076(2) Uani 1 1 d . A 4
H7A H 0.5684 0.3094 0.1028 0.113 Uiso 1 1 calc R A 4
H7B H 0.4667 0.3670 0.1067 0.113 Uiso 1 1 calc R A 4
H7C H 0.4430 0.3178 0.0676 0.113 Uiso 1 1 calc R A 4
C8 C 0.3117(5) 0.1721(2) 0.08154(16) 0.0385(13) Uani 1 1 d . A 4
H8 H 0.2266 0.1869 0.0707 0.046 Uiso 1 1 calc R A 4
C9 C 0.3647(5) 0.1100(2) 0.07478(15) 0.0320(12) Uani 1 1 d . A 4
C10 C 0.3058(11) 0.0540(6) 0.0492(4) 0.0429(14) Uani 0.50 1 d P A 4
C11 C 0.2945(13) 0.0681(6) 0.0058(4) 0.0709(17) Uani 0.50 1 d P A 4
H11A H 0.2080 0.0862 -0.0041 0.106 Uiso 0.50 1 calc PR A 4
H11B H 0.3065 0.0278 -0.0097 0.106 Uiso 0.50 1 calc PR A 4
H11C H 0.3612 0.1000 0.0011 0.106 Uiso 0.50 1 calc PR A 4
C12 C 0.4073(12) -0.0077(6) 0.0541(4) 0.0709(17) Uani 0.50 1 d P A 4
H12A H 0.3644 -0.0463 0.0402 0.106 Uiso 0.50 1 calc PR A 4
H12B H 0.4345 -0.0171 0.0840 0.106 Uiso 0.50 1 calc PR A 4
H12C H 0.4838 0.0034 0.0411 0.106 Uiso 0.50 1 calc PR A 4
C13 C 0.1957(12) 0.0260(6) 0.0672(4) 0.0709(17) Uani 0.50 1 d P A 4
H13A H 0.1428 0.0614 0.0762 0.106 Uiso 0.50 1 calc PR A 4
H13B H 0.2291 -0.0014 0.0914 0.106 Uiso 0.50 1 calc PR A 4
H13C H 0.1422 -0.0008 0.0460 0.106 Uiso 0.50 1 calc PR A 4
C14 C 0.7833(5) 0.1304(2) 0.08702(16) 0.0361(13) Uani 1 1 d . A 4
C15 C 0.7821(6) 0.1862(3) 0.05554(18) 0.0475(15) Uani 1 1 d . A 4
C16 C 0.8475(7) 0.2463(3) 0.0772(2) 0.076(2) Uani 1 1 d . A 4
H16A H 0.7980 0.2613 0.0990 0.114 Uiso 1 1 calc R A 4
H16B H 0.8505 0.2812 0.0565 0.114 Uiso 1 1 calc R A 4
H16C H 0.9364 0.2351 0.0901 0.114 Uiso 1 1 calc R A 4
C17 C 0.6460(6) 0.2018(3) 0.03452(19) 0.0641(18) Uani 1 1 d . A 4
H17A H 0.6047 0.1619 0.0219 0.096 Uiso 1 1 calc R A 4
H17B H 0.6495 0.2348 0.0126 0.096 Uiso 1 1 calc R A 4
H17C H 0.5952 0.2188 0.0554 0.096 Uiso 1 1 calc R A 4
C18 C 0.8606(7) 0.1645(3) 0.0212(2) 0.079(2) Uani 1 1 d . A 4
H18A H 0.9516 0.1575 0.0337 0.119 Uiso 1 1 calc R A 4
H18B H 0.8562 0.1985 -0.0004 0.119 Uiso 1 1 calc R A 4
H18C H 0.8242 0.1237 0.0085 0.119 Uiso 1 1 calc R A 4
C19 C 0.8396(5) 0.0701(3) 0.08630(16) 0.0389(14) Uani 1 1 d . A 4
H19 H 0.8840 0.0534 0.0649 0.047 Uiso 1 1 calc R A 4
C20 C 0.8197(5) 0.0373(2) 0.12304(17) 0.0383(13) Uani 1 1 d . A 4
C21 C 0.8598(6) -0.0317(3) 0.1362(2) 0.0515(16) Uani 0.860(12) 1 d P A 4
C22 C 0.8898(13) -0.0365(4) 0.1825(3) 0.113(5) Uani 0.860(12) 1 d P A 4
H22A H 0.9389 0.0022 0.1936 0.169 Uiso 0.860(12) 1 calc PR A 4
H22B H 0.9419 -0.0759 0.1901 0.169 Uiso 0.860(12) 1 calc PR A 4
H22C H 0.8085 -0.0392 0.1943 0.169 Uiso 0.860(12) 1 calc PR A 4
C23 C 0.9756(11) -0.0534(5) 0.1165(4) 0.121(5) Uani 0.860(12) 1 d P A 4
H23A H 1.0519 -0.0273 0.1279 0.181 Uiso 0.860(12) 1 calc PR A 4
H23B H 0.9568 -0.0472 0.0860 0.181 Uiso 0.860(12) 1 calc PR A 4
H23C H 0.9933 -0.0998 0.1227 0.181 Uiso 0.860(12) 1 calc PR A 4
C24 C 0.7438(9) -0.0772(4) 0.1202(3) 0.080(3) Uani 0.860(12) 1 d P A 4
H24A H 0.7677 -0.1227 0.1274 0.121 Uiso 0.860(12) 1 calc PR A 4
H24B H 0.7217 -0.0730 0.0897 0.121 Uiso 0.860(12) 1 calc PR A 4
H24C H 0.6684 -0.0648 0.1335 0.121 Uiso 0.860(12) 1 calc PR A 4
C25 C 0.3428(5) 0.0735(3) 0.31840(16) 0.0371(13) Uani 1 1 d . A 4
C26 C 0.3493(4) 0.0666(2) 0.36650(15) 0.0280(11) Uani 1 1 d . A 4
H26 H 0.3235 0.0207 0.3723 0.034 Uiso 1 1 calc R A 4
C27 C 0.5842(5) 0.0372(2) 0.39741(15) 0.0304(12) Uani 1 1 d . A 4
C28 C 0.5950(5) -0.0328(2) 0.38222(18) 0.0426(14) Uani 1 1 d . A 4
C29 C 0.5451(6) -0.0411(3) 0.33557(18) 0.069(2) Uani 1 1 d . A 4
H29A H 0.4504 -0.0350 0.3305 0.104 Uiso 1 1 calc R A 4
H29B H 0.5664 -0.0851 0.3266 0.104 Uiso 1 1 calc R A 4
H29C H 0.5862 -0.0085 0.3195 0.104 Uiso 1 1 calc R A 4
C30 C 0.7386(5) -0.0542(3) 0.3899(2) 0.0617(18) Uani 1 1 d . A 4
H30A H 0.7903 -0.0241 0.3754 0.093 Uiso 1 1 calc R A 4
H30B H 0.7462 -0.0987 0.3792 0.093 Uiso 1 1 calc R A 4
H30C H 0.7708 -0.0534 0.4202 0.093 Uiso 1 1 calc R A 4
C31 C 0.5193(6) -0.0795(3) 0.4076(2) 0.0651(19) Uani 1 1 d . A 4
H31A H 0.5571 -0.0776 0.4374 0.098 Uiso 1 1 calc R A 4
H31B H 0.5250 -0.1243 0.3972 0.098 Uiso 1 1 calc R A 4
H31C H 0.4278 -0.0660 0.4044 0.098 Uiso 1 1 calc R A 4
C32 C 0.6767(4) 0.0729(2) 0.42232(15) 0.0311(12) Uani 1 1 d . A 4
H32 H 0.7619 0.0585 0.4335 0.037 Uiso 1 1 calc R A 4
C33 C 0.6231(4) 0.1345(2) 0.42828(15) 0.0293(12) Uani 1 1 d . A 4
C34 C 0.6777(5) 0.1922(2) 0.45426(16) 0.0365(13) Uani 1 1 d . A 4
C35 C 0.8169(6) 0.1833(4) 0.4702(3) 0.109(3) Uani 1 1 d . A 4
H35A H 0.8270 0.1513 0.4932 0.164 Uiso 1 1 calc R A 4
H35B H 0.8548 0.2252 0.4806 0.164 Uiso 1 1 calc R A 4
H35C H 0.8617 0.1674 0.4475 0.164 Uiso 1 1 calc R A 4
C36 C 0.6051(8) 0.1977(4) 0.4912(3) 0.121(4) Uani 1 1 d . A 4
H36A H 0.5120 0.2033 0.4810 0.182 Uiso 1 1 calc R A 4
H36B H 0.6375 0.2355 0.5083 0.182 Uiso 1 1 calc R A 4
H36C H 0.6184 0.1577 0.5081 0.182 Uiso 1 1 calc R A 4
C37 C 0.6580(10) 0.2539(3) 0.4285(3) 0.135(4) Uani 1 1 d . A 4
H37A H 0.7180 0.2542 0.4077 0.202 Uiso 1 1 calc R A 4
H37B H 0.6752 0.2920 0.4470 0.202 Uiso 1 1 calc R A 4
H37C H 0.5681 0.2557 0.4140 0.202 Uiso 1 1 calc R A 4
C38 C 0.2026(4) 0.1109(2) 0.41691(15) 0.0297(11) Uani 1 1 d . A 4
C39 C 0.2017(5) 0.0539(2) 0.44791(17) 0.0378(13) Uani 1 1 d . A 4
C40 C 0.1377(6) -0.0064(3) 0.42513(19) 0.0585(17) Uani 1 1 d . A 4
H40A H 0.0489 0.0045 0.4122 0.088 Uiso 1 1 calc R A 4
H40B H 0.1351 -0.0421 0.4453 0.088 Uiso 1 1 calc R A 4
H40C H 0.1884 -0.0203 0.4033 0.088 Uiso 1 1 calc R A 4
C41 C 0.3392(5) 0.0378(3) 0.46964(18) 0.0543(16) Uani 1 1 d . A 4
H41A H 0.3910 0.0213 0.4488 0.081 Uiso 1 1 calc R A 4
H41B H 0.3348 0.0043 0.4912 0.081 Uiso 1 1 calc R A 4
H41C H 0.3800 0.0774 0.4828 0.081 Uiso 1 1 calc R A 4
C42 C 0.1212(6) 0.0737(3) 0.48215(18) 0.0600(18) Uani 1 1 d . A 4
H42A H 0.1603 0.1124 0.4970 0.090 Uiso 1 1 calc R A 4
H42B H 0.1200 0.0376 0.5021 0.090 Uiso 1 1 calc R A 4
H42C H 0.0320 0.0839 0.4692 0.090 Uiso 1 1 calc R A 4
C43 C 0.1474(5) 0.1709(2) 0.41847(16) 0.0344(13) Uani 1 1 d . A 4
H43 H 0.1011 0.1867 0.4397 0.041 Uiso 1 1 calc R A 4
C44 C 0.1717(4) 0.2050(2) 0.38274(16) 0.0322(12) Uani 1 1 d . A 4
C45 C 0.1325(6) 0.2740(3) 0.37004(19) 0.0442(14) Uani 0.50 1 d P A 4
C46 C 0.242(2) 0.3206(7) 0.3958(5) 0.091(2) Uani 0.50 1 d P A 4
H46A H 0.3273 0.3092 0.3888 0.137 Uiso 0.50 1 calc PR A 4
H46B H 0.2419 0.3146 0.4260 0.137 Uiso 0.50 1 calc PR A 4
H46C H 0.2220 0.3664 0.3884 0.137 Uiso 0.50 1 calc PR A 4
C47 C 0.0045(17) 0.2898(7) 0.3828(5) 0.091(2) Uani 0.50 1 d P A 4
H47A H -0.0051 0.3374 0.3845 0.137 Uiso 0.50 1 calc PR A 4
H47B H -0.0004 0.2703 0.4104 0.137 Uiso 0.50 1 calc PR A 4
H47C H -0.0655 0.2721 0.3620 0.137 Uiso 0.50 1 calc PR A 4
C48 C 0.1478(18) 0.2874(7) 0.3245(5) 0.091(2) Uani 0.50 1 d P A 4
H48A H 0.2405 0.2876 0.3218 0.137 Uiso 0.50 1 calc PR A 4
H48B H 0.1097 0.3301 0.3159 0.137 Uiso 0.50 1 calc PR A 4
H48C H 0.1032 0.2532 0.3064 0.137 Uiso 0.50 1 calc PR A 4
C49 C 0.2243(5) 0.1695(3) 0.24491(19) 0.0536(16) Uani 1 1 d . A 4
H49 H 0.2530 0.1840 0.2728 0.064 Uiso 1 1 calc R A 4
C50 C 0.0964(6) 0.1791(3) 0.2276(2) 0.0763(19) Uani 0.50 1 d P A 4
H50 H 0.0365 0.2011 0.2423 0.092 Uiso 0.50 1 calc PR A 4
C51 C 0.0598(7) 0.1543(4) 0.1865(3) 0.089(3) Uani 1 1 d . A 4
H51 H -0.0285 0.1580 0.1737 0.107 Uiso 1 1 calc R A 4
C52 C 0.1430(6) 0.1262(3) 0.1653(2) 0.078(2) Uani 0.50 1 d P A 4
H52 H 0.1176 0.1107 0.1375 0.093 Uiso 0.50 1 calc PR A 4
C53 C 0.2652(6) 0.1206(3) 0.18484(19) 0.0570(17) Uani 1 1 d . A 4
H53 H 0.3264 0.1008 0.1696 0.068 Uiso 1 1 calc R A 4
C54 C 0.7199(6) 0.1226(3) 0.31989(18) 0.0567(17) Uani 1 1 d . A 4
H54 H 0.6576 0.1424 0.3346 0.068 Uiso 1 1 calc R A 4
C55 C 0.8422(5) 0.1179(3) 0.34026(18) 0.0655(17) Uani 0.50 1 d P A 4
H55 H 0.8666 0.1330 0.3683 0.079 Uiso 0.50 1 calc PR A 4
C56 C 0.9273(6) 0.0905(4) 0.3181(2) 0.075(2) Uani 1 1 d . A 4
H56 H 1.0161 0.0880 0.3306 0.090 Uiso 1 1 calc R A 4
C57 C 0.8924(6) 0.0654(3) 0.2777(2) 0.0689(17) Uani 0.50 1 d P A 4
H57 H 0.9534 0.0437 0.2634 0.083 Uiso 0.50 1 calc PR A 4
C58 C 0.7664(5) 0.0738(3) 0.26005(19) 0.0485(15) Uani 1 1 d . A 4
H58 H 0.7399 0.0594 0.2320 0.058 Uiso 1 1 calc R A 4
C59 C 0.4814(8) -0.0172(3) 0.1885(2) 0.086(2) Uani 1 1 d . F 4
H59A H 0.3961 -0.0158 0.1707 0.129 Uiso 1 1 calc R F 4
H59B H 0.5125 -0.0625 0.1909 0.129 Uiso 1 1 calc R F 4
H59C H 0.5432 0.0096 0.1758 0.129 Uiso 1 1 calc R F 4
C60 C 0.5191(6) 0.2622(3) 0.31314(18) 0.108(3) Uani 1 1 d . G 4
H60A H 0.5342 0.3095 0.3121 0.161 Uiso 1 1 calc R G 4
H60B H 0.5872 0.2420 0.3335 0.161 Uiso 1 1 calc R G 4
H60C H 0.4339 0.2541 0.3217 0.161 Uiso 1 1 calc R G 4
C10A C 0.3051(6) 0.0542(3) 0.04886(18) 0.0429(14) Uani 0.50 1 d PR G 2
C11A C 0.3761(6) 0.0613(3) 0.00588(18) 0.0709(17) Uani 0.50 1 d PR G 2
H11D H 0.4431 0.0275 0.0062 0.106 Uiso 0.50 1 calc PR G 2
H11E H 0.4163 0.1046 0.0054 0.106 Uiso 0.50 1 calc PR G 2
H11F H 0.3106 0.0559 -0.0192 0.106 Uiso 0.50 1 calc PR G 2
C12A C 0.3368(6) -0.0075(3) 0.07017(18) 0.0709(17) Uani 0.50 1 d PR G 2
H12D H 0.3360 -0.0020 0.1004 0.106 Uiso 0.50 1 calc PR G 2
H12E H 0.4236 -0.0217 0.0655 0.106 Uiso 0.50 1 calc PR G 2
H12F H 0.2724 -0.0406 0.0591 0.106 Uiso 0.50 1 calc PR G 2
C13A C 0.1549(6) 0.0666(3) 0.03361(18) 0.0709(17) Uani 0.50 1 d PR G 2
H13D H 0.1075 0.0251 0.0335 0.106 Uiso 0.50 1 calc PR G 2
H13E H 0.1426 0.0850 0.0052 0.106 Uiso 0.50 1 calc PR G 2
H13F H 0.1216 0.0975 0.0527 0.106 Uiso 0.50 1 calc PR G 2
C45A C 0.1325(6) 0.2740(3) 0.37004(19) 0.0442(14) Uani 0.50 1 d P H 2
C46A C 0.2485(19) 0.3137(7) 0.3709(5) 0.091(2) Uani 0.50 1 d P H 2
H46D H 0.2856 0.3066 0.3451 0.137 Uiso 0.50 1 calc PR H 2
H46E H 0.3125 0.3012 0.3952 0.137 Uiso 0.50 1 calc PR H 2
H46F H 0.2259 0.3600 0.3732 0.137 Uiso 0.50 1 calc PR H 2
C47A C 0.0661(18) 0.3099(7) 0.4044(5) 0.091(2) Uani 0.50 1 d P H 2
H47D H 0.0483 0.3555 0.3960 0.137 Uiso 0.50 1 calc PR H 2
H47E H 0.1244 0.3087 0.4314 0.137 Uiso 0.50 1 calc PR H 2
H47F H -0.0158 0.2878 0.4074 0.137 Uiso 0.50 1 calc PR H 2
C48A C 0.0471(17) 0.2744(7) 0.3306(5) 0.091(2) Uani 0.50 1 d P H 2
H48D H -0.0413 0.2630 0.3351 0.137 Uiso 0.50 1 calc PR H 2
H48E H 0.0775 0.2422 0.3116 0.137 Uiso 0.50 1 calc PR H 2
H48F H 0.0469 0.3180 0.3180 0.137 Uiso 0.50 1 calc PR H 2
C22A C 0.774(5) -0.0643(18) 0.1625(17) 0.061(13) Uani 0.140(12) 1 d P A 2
H22D H 0.8207 -0.0707 0.1910 0.092 Uiso 0.140(12) 1 calc PR A 2
H22E H 0.7460 -0.1069 0.1502 0.092 Uiso 0.140(12) 1 calc PR A 2
H22F H 0.6968 -0.0369 0.1638 0.092 Uiso 0.140(12) 1 calc PR A 2
C23A C 1.000(5) -0.0242(19) 0.1677(16) 0.061(13) Uani 0.140(12) 1 d P A 2
H23D H 0.9869 -0.0006 0.1931 0.092 Uiso 0.140(12) 1 calc PR A 2
H23E H 1.0616 0.0001 0.1532 0.092 Uiso 0.140(12) 1 calc PR A 2
H23F H 1.0358 -0.0677 0.1753 0.092 Uiso 0.140(12) 1 calc PR A 2
C24A C 0.861(6) -0.0738(18) 0.0956(16) 0.061(13) Uani 0.140(12) 1 d P A 2
H24D H 0.7809 -0.0999 0.0903 0.092 Uiso 0.140(12) 1 calc PR A 2
H24E H 0.9364 -0.1029 0.0994 0.092 Uiso 0.140(12) 1 calc PR A 2
H24F H 0.8653 -0.0448 0.0716 0.092 Uiso 0.140(12) 1 calc PR A 2
C21A C 0.8598(6) -0.0317(3) 0.1362(2) 0.0515(16) Uani 0.140(12) 1 d P A 2


_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 1.957(3) . ?
Cu1 O3 1.958(3) . ?
Cu1 N9 2.035(4) . ?
Cu1 N10 2.034(4) . ?
N1 N2 1.361(5) . ?
N1 C3 1.365(6) . ?
N1 C2 1.463(6) . ?
N2 C9 1.319(6) . ?
N3 C14 1.373(6) . ?
N3 N4 1.380(5) . ?
N3 C2 1.443(5) . ?
N4 C20 1.318(6) . ?
N5 C27 1.355(5) . ?
N5 N6 1.370(5) . ?
N5 C26 1.463(6) . ?
N6 C33 1.325(6) . ?
N7 C38 1.361(5) . ?
N7 N8 1.383(5) . ?
N7 C26 1.448(5) . ?
N8 C44 1.322(5) . ?
N9 C53 1.331(7) . ?
N9 C49 1.330(6) . ?
N10 C54 1.336(6) . ?
N10 C58 1.347(6) . ?
O1 C1 1.266(6) . ?
O2 C1 1.234(6) . ?
O3 C25 1.266(6) . ?
O4 C25 1.239(6) . ?
O5 C59 1.420(7) . ?
O5 H5 0.8400 . ?
O6 C60 1.384(6) . ?
O6 H6 0.8400 . ?
C1 C2 1.547(7) . ?
C2 H2 1.0000 . ?
C3 C8 1.358(7) . ?
C3 C4 1.518(7) . ?
C4 C6 1.525(7) . ?
C4 C7 1.537(8) . ?
C4 C5 1.546(8) . ?
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 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.413(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.488(12) . ?
C10 C11 1.414(16) . ?
C10 C13 1.475(15) . ?
C10 C12 1.635(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.366(7) . ?
C14 C15 1.524(7) . ?
C15 C17 1.508(8) . ?
C15 C16 1.522(7) . ?
C15 C18 1.534(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.401(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.514(7) . ?
C21 C22 1.477(11) . ?
C21 C23 1.510(9) . ?
C21 C24 1.548(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 C26 1.546(7) . ?
C26 H26 1.0000 . ?
C27 C32 1.366(6) . ?
C27 C28 1.522(6) . ?
C28 C29 1.522(7) . ?
C28 C30 1.539(7) . ?
C28 C31 1.546(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.402(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.507(6) . ?
C34 C35 1.472(8) . ?
C34 C37 1.506(8) . ?
C34 C36 1.505(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.357(6) . ?
C38 C39 1.536(6) . ?
C39 C42 1.536(7) . ?
C39 C41 1.529(7) . ?
C39 C40 1.533(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.400(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.508(7) . ?
C45 C47 1.486(17) . ?
C45 C48 1.524(15) . ?
C45 C46 1.612(19) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C51 H51 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C56 H56 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C10A C12A 1.4501 . ?
C10A C13A 1.5854 . ?
C10A C11A 1.6698 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 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 179.39(15) . . ?
O1 Cu1 N9 87.39(16) . . ?
O3 Cu1 N9 92.62(15) . . ?
O1 Cu1 N10 92.93(15) . . ?
O3 Cu1 N10 87.06(15) . . ?
N9 Cu1 N10 178.60(18) . . ?
N2 N1 C3 112.2(4) . . ?
N2 N1 C2 117.4(4) . . ?
C3 N1 C2 130.4(4) . . ?
C9 N2 N1 105.6(4) . . ?
C14 N3 N4 111.8(4) . . ?
C14 N3 C2 131.0(4) . . ?
N4 N3 C2 115.3(4) . . ?
C20 N4 N3 105.0(4) . . ?
C27 N5 N6 112.7(4) . . ?
C27 N5 C26 131.0(4) . . ?
N6 N5 C26 116.2(3) . . ?
C33 N6 N5 104.8(4) . . ?
C38 N7 N8 112.2(3) . . ?
C38 N7 C26 130.9(4) . . ?
N8 N7 C26 114.7(3) . . ?
C44 N8 N7 103.8(4) . . ?
C53 N9 C49 117.4(5) . . ?
C53 N9 Cu1 121.5(4) . . ?
C49 N9 Cu1 120.9(4) . . ?
C54 N10 C58 116.8(5) . . ?
C54 N10 Cu1 121.7(4) . . ?
C58 N10 Cu1 121.3(4) . . ?
C1 O1 Cu1 134.7(4) . . ?
C25 O3 Cu1 134.8(3) . . ?
O2 C1 O1 128.4(5) . . ?
O2 C1 C2 115.9(5) . . ?
O1 C1 C2 115.7(5) . . ?
N3 C2 N1 111.1(4) . . ?
N3 C2 C1 109.1(4) . . ?
N1 C2 C1 113.5(4) . . ?
N3 C2 H2 107.7 . . ?
N1 C2 H2 107.7 . . ?
C1 C2 H2 107.7 . . ?
C8 C3 N1 105.2(4) . . ?
C8 C3 C4 128.7(5) . . ?
N1 C3 C4 126.1(5) . . ?
C3 C4 C6 109.7(5) . . ?
C3 C4 C7 109.4(5) . . ?
C6 C4 C7 106.9(5) . . ?
C3 C4 C5 114.1(5) . . ?
C6 C4 C5 105.9(5) . . ?
C7 C4 C5 110.6(5) . . ?
C3 C8 C9 107.3(5) . . ?
C3 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C8 109.7(4) . . ?
N2 C9 C10 120.5(6) . . ?
C8 C9 C10 129.7(6) . . ?
C11 C10 C13 121.0(12) . . ?
C11 C10 C9 110.9(9) . . ?
C13 C10 C9 111.0(9) . . ?
C11 C10 C12 102.1(10) . . ?
C13 C10 C12 101.0(10) . . ?
C9 C10 C12 109.5(9) . . ?
C19 C14 N3 105.0(4) . . ?
C19 C14 C15 128.6(5) . . ?
N3 C14 C15 126.3(5) . . ?
C17 C15 C16 111.0(5) . . ?
C17 C15 C14 111.7(4) . . ?
C16 C15 C14 109.9(5) . . ?
C17 C15 C18 107.7(5) . . ?
C16 C15 C18 108.3(5) . . ?
C14 C15 C18 108.1(5) . . ?
C14 C19 C20 107.4(4) . . ?
C14 C19 H19 126.3 . . ?
C20 C19 H19 126.3 . . ?
N4 C20 C19 110.8(4) . . ?
N4 C20 C21 121.3(5) . . ?
C19 C20 C21 127.8(5) . . ?
C22 C21 C20 110.6(5) . . ?
C22 C21 C23 110.1(8) . . ?
C20 C21 C23 111.0(6) . . ?
C22 C21 C24 109.3(7) . . ?
C20 C21 C24 107.4(5) . . ?
C23 C21 C24 108.3(7) . . ?
O4 C25 O3 128.4(5) . . ?
O4 C25 C26 116.2(5) . . ?
O3 C25 C26 115.5(4) . . ?
N7 C26 N5 111.5(4) . . ?
N7 C26 C25 109.2(4) . . ?
N5 C26 C25 113.3(4) . . ?
N7 C26 H26 107.5 . . ?
N5 C26 H26 107.5 . . ?
C25 C26 H26 107.5 . . ?
N5 C27 C32 104.9(4) . . ?
N5 C27 C28 127.4(4) . . ?
C32 C27 C28 127.6(4) . . ?
C27 C28 C29 113.0(4) . . ?
C27 C28 C30 109.3(4) . . ?
C29 C28 C30 107.8(5) . . ?
C27 C28 C31 110.0(4) . . ?
C29 C28 C31 109.2(5) . . ?
C30 C28 C31 107.4(5) . . ?
C27 C32 C33 107.4(4) . . ?
C27 C32 H32 126.3 . . ?
C33 C32 H32 126.3 . . ?
N6 C33 C32 110.1(4) . . ?
N6 C33 C34 118.9(4) . . ?
C32 C33 C34 130.9(5) . . ?
C35 C34 C37 109.9(6) . . ?
C35 C34 C33 111.4(5) . . ?
C37 C34 C33 110.0(5) . . ?
C35 C34 C36 108.5(6) . . ?
C37 C34 C36 109.3(6) . . ?
C33 C34 C36 107.7(4) . . ?
C43 C38 N7 105.6(4) . . ?
C43 C38 C39 128.1(4) . . ?
N7 C38 C39 126.2(4) . . ?
C42 C39 C41 107.5(5) . . ?
C42 C39 C40 108.2(4) . . ?
C41 C39 C40 110.7(4) . . ?
C42 C39 C38 108.9(4) . . ?
C41 C39 C38 111.3(4) . . ?
C40 C39 C38 110.1(4) . . ?
C38 C43 C44 106.8(4) . . ?
C38 C43 H43 126.6 . . ?
C44 C43 H43 126.6 . . ?
N8 C44 C43 111.6(4) . . ?
N8 C44 C45 120.6(4) . . ?
C43 C44 C45 127.8(4) . . ?
C47 C45 C48 117.1(10) . . ?
C47 C45 C44 110.2(7) . . ?
C48 C45 C44 111.5(6) . . ?
C47 C45 C46 108.6(9) . . ?
C48 C45 C46 102.8(10) . . ?
C44 C45 C46 105.8(7) . . ?
N9 C49 H49 119.0 . . ?
N9 C53 H53 117.2 . . ?
N10 C54 H54 116.9 . . ?
N10 C58 H58 118.9 . . ?
O6 C60 H60A 109.5 . . ?
O6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C12A C10A C13A 115.4 . . ?
C12A C10A C11A 111.7 . . ?
C13A C10A C11A 105.5 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C10A C13A H13D 109.5 . . ?
C10A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C10A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.495
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.092
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.020 0.370 0.221 177 31 ' '
2 -0.031 0.870 0.279 177 31 ' '
3 0.038 0.130 0.721 177 31 ' '
4 0.000 0.630 0.779 177 31 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 999381'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Cueda(4)a14635c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H106 Cu N12 O10'
_chemical_formula_weight         1123.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.945(2)
_cell_length_b                   31.194(6)
_cell_length_c                   18.956(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.60(3)
_cell_angle_gamma                90.00
_cell_volume                     6361(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    'Bruker APEX2'
_cell_measurement_theta_min      1.31
_cell_measurement_theta_max      25.01

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2444
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8819
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43553
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         25.01
_reflns_number_total             11181
_reflns_number_gt                6760
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  XShell6.3.1
_computing_molecular_graphics    'Bruker AXS XP version5.1'
_computing_publication_material  'Shelxtl XCIF Ver2008/2'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1217P)²+6.8631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11181
_refine_ls_number_parameters     709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2357
_refine_ls_wR_factor_gt          0.2006
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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
O9 O 0.7725(8) 0.4933(2) 0.4496(4) 0.168(4) Uani 1 1 d . A 1
O2 O 0.7025(4) 0.48676(11) 0.90733(19) 0.0481(10) Uani 1 1 d . B 1
O1 O 0.8160(3) 0.46554(11) 0.82736(17) 0.0364(8) Uani 1 1 d . B 1
C2 C 0.7329(4) 0.41203(15) 0.8970(2) 0.0249(10) Uani 1 1 d . B 1
H2 H 0.7513 0.4107 0.9506 0.030 Uiso 1 1 calc R B 1
C9 C 0.4304(4) 0.40085(15) 0.7989(2) 0.0282(11) Uani 1 1 d . B 1
C1 C 0.7522(4) 0.45947(16) 0.8737(2) 0.0300(11) Uani 1 1 d . B 1
N1 N 0.6034(3) 0.40033(12) 0.87287(19) 0.0278(9) Uani 1 1 d . B 1
C14 C 0.9357(4) 0.37110(16) 0.8963(2) 0.0282(11) Uani 1 1 d . B 1
N3 N 0.8151(3) 0.38203(12) 0.86973(19) 0.0263(9) Uani 1 1 d . B 1
N2 N 0.5409(3) 0.41965(13) 0.8123(2) 0.0297(9) Uani 1 1 d . B 1
C7 C 0.4629(5) 0.31013(19) 0.9677(3) 0.0509(15) Uani 1 1 d . B 1
H7A H 0.3867 0.3267 0.9677 0.076 Uiso 1 1 calc R B 1
H7B H 0.4822 0.2933 1.0120 0.076 Uiso 1 1 calc R B 1
H7C H 0.4508 0.2908 0.9263 0.076 Uiso 1 1 calc R B 1
C4 C 0.5704(4) 0.34074(16) 0.9635(2) 0.0341(12) Uani 1 1 d . B 1
C10 C 0.3311(5) 0.41398(17) 0.7352(3) 0.0382(12) Uani 1 1 d . B 1
C3 C 0.5339(4) 0.36822(15) 0.8971(2) 0.0296(11) Uani 1 1 d . B 1
C8 C 0.4226(4) 0.36864(16) 0.8496(3) 0.0324(11) Uani 1 1 d . B 1
H8 H 0.3533 0.3505 0.8508 0.039 Uiso 1 1 calc R B 1
C5 C 0.6828(5) 0.3132(2) 0.9588(3) 0.0561(17) Uani 1 1 d . B 1
H5A H 0.6665 0.2963 0.9145 0.084 Uiso 1 1 calc R B 1
H5B H 0.6993 0.2939 1.0002 0.084 Uiso 1 1 calc R B 1
H5C H 0.7553 0.3316 0.9587 0.084 Uiso 1 1 calc R B 1
C11 C 0.2947(6) 0.4603(2) 0.7416(4) 0.070(2) Uani 1 1 d . B 1
H11A H 0.2349 0.4686 0.6987 0.104 Uiso 1 1 calc R B 1
H11B H 0.3688 0.4784 0.7460 0.104 Uiso 1 1 calc R B 1
H11C H 0.2567 0.4639 0.7842 0.104 Uiso 1 1 calc R B 1
C12 C 0.2150(5) 0.3864(2) 0.7317(3) 0.0593(17) Uani 1 1 d . B 1
H12A H 0.1832 0.3894 0.7765 0.089 Uiso 1 1 calc R B 1
H12B H 0.2360 0.3563 0.7250 0.089 Uiso 1 1 calc R B 1
H12C H 0.1514 0.3957 0.6913 0.089 Uiso 1 1 calc R B 1
C13 C 0.3816(6) 0.4068(3) 0.6674(3) 0.092(3) Uani 1 1 d . B 1
H13A H 0.3160 0.4123 0.6257 0.138 Uiso 1 1 calc R B 1
H13B H 0.4100 0.3771 0.6660 0.138 Uiso 1 1 calc R B 1
H13C H 0.4514 0.4263 0.6664 0.138 Uiso 1 1 calc R B 1
C6 C 0.5904(6) 0.3679(2) 1.0314(3) 0.0570(17) Uani 1 1 d . B 1
H6A H 0.6607 0.3873 1.0313 0.086 Uiso 1 1 calc R B 1
H6B H 0.6081 0.3491 1.0736 0.086 Uiso 1 1 calc R B 1
H6C H 0.5152 0.3846 1.0331 0.086 Uiso 1 1 calc R B 1
N4 N 0.7670(3) 0.36014(12) 0.80853(19) 0.0271(9) Uani 1 1 d . B 1
C21 C 0.8365(5) 0.30431(16) 0.7342(2) 0.0348(12) Uani 1 1 d . B 1
C20 C 0.8582(4) 0.33435(15) 0.7969(2) 0.0292(11) Uani 1 1 d . B 1
C15 C 1.0201(4) 0.38798(17) 0.9636(2) 0.0348(12) Uani 1 1 d . B 1
C19 C 0.9644(4) 0.34020(16) 0.8499(2) 0.0332(12) Uani 1 1 d . B 1
H19 H 1.0416 0.3257 0.8532 0.040 Uiso 1 1 calc R B 1
C16 C 0.9719(6) 0.3731(2) 1.0331(3) 0.0648(19) Uani 1 1 d . B 1
H16A H 1.0341 0.3802 1.0756 0.097 Uiso 1 1 calc R B 1
H16B H 0.9578 0.3421 1.0311 0.097 Uiso 1 1 calc R B 1
H16C H 0.8938 0.3879 1.0357 0.097 Uiso 1 1 calc R B 1
C17 C 1.1466(6) 0.3670(3) 0.9703(4) 0.076(2) Uani 1 1 d . B 1
H17A H 1.1826 0.3741 0.9280 0.114 Uiso 1 1 calc R B 1
H17B H 1.1377 0.3359 0.9735 0.114 Uiso 1 1 calc R B 1
H17C H 1.2014 0.3776 1.0136 0.114 Uiso 1 1 calc R B 1
C18 C 1.0290(7) 0.4348(2) 0.9657(4) 0.077(2) Uani 1 1 d . B 1
H18A H 1.0551 0.4451 0.9219 0.115 Uiso 1 1 calc R B 1
H18B H 1.0902 0.4436 1.0076 0.115 Uiso 1 1 calc R B 1
H18C H 0.9477 0.4470 0.9689 0.115 Uiso 1 1 calc R B 1
C23 C 0.8281(8) 0.3300(2) 0.6654(3) 0.087(2) Uani 1 1 d . B 1
H23A H 0.7609 0.3510 0.6621 0.130 Uiso 1 1 calc R B 1
H23B H 0.8109 0.3106 0.6241 0.130 Uiso 1 1 calc R B 1
H23C H 0.9070 0.3448 0.6655 0.130 Uiso 1 1 calc R B 1
C22 C 0.7137(7) 0.2815(3) 0.7315(4) 0.093(3) Uani 1 1 d . B 1
H22A H 0.7150 0.2658 0.7764 0.139 Uiso 1 1 calc R B 1
H22B H 0.7004 0.2612 0.6912 0.139 Uiso 1 1 calc R B 1
H22C H 0.6461 0.3025 0.7250 0.139 Uiso 1 1 calc R B 1
C24 C 0.9424(7) 0.2726(3) 0.7373(4) 0.093(3) Uani 1 1 d . B 1
H24A H 1.0208 0.2883 0.7400 0.139 Uiso 1 1 calc R B 1
H24B H 0.9279 0.2547 0.6941 0.139 Uiso 1 1 calc R B 1
H24C H 0.9471 0.2544 0.7798 0.139 Uiso 1 1 calc R B 1
Cu1 Cu 0.75780(5) 0.51564(2) 0.72111(3) 0.0343(2) Uani 1 1 d . C 1
N9 N 0.5905(4) 0.52607(16) 0.7464(2) 0.0477(12) Uani 1 1 d . C 1
H9A H 0.5292 0.5224 0.7065 0.057 Uiso 1 1 calc R C 1
H9B H 0.5767 0.5070 0.7811 0.057 Uiso 1 1 calc R C 1
N11 N 0.9226(4) 0.50570(17) 0.6930(2) 0.0528(13) Uani 1 1 d . C 1
H11D H 0.9348 0.5246 0.6577 0.063 Uiso 1 1 calc R C 1
H11E H 0.9859 0.5089 0.7319 0.063 Uiso 1 1 calc R C 1
N12 N 0.7092(5) 0.45951(15) 0.6713(2) 0.0588(14) Uani 1 1 d . C 1
H12D H 0.7067 0.4384 0.7049 0.071 Uiso 1 1 calc R C 1
H12E H 0.6314 0.4618 0.6433 0.071 Uiso 1 1 calc R C 1
N10 N 0.8090(4) 0.56954(13) 0.7772(2) 0.0384(10) Uani 1 1 d . C 1
H10A H 0.8838 0.5655 0.8076 0.046 Uiso 1 1 calc R C 1
H10B H 0.8176 0.5917 0.7464 0.046 Uiso 1 1 calc R C 1
C50 C 0.7113(6) 0.57982(18) 0.8188(3) 0.0488(15) Uani 1 1 d . C 1
H50A H 0.7224 0.5622 0.8629 0.059 Uiso 1 1 calc R C 1
H50B H 0.7165 0.6104 0.8329 0.059 Uiso 1 1 calc R C 1
C49 C 0.5887(6) 0.5707(2) 0.7734(3) 0.0596(18) Uani 1 1 d . C 1
H49A H 0.5726 0.5911 0.7326 0.072 Uiso 1 1 calc R C 1
H49B H 0.5219 0.5741 0.8018 0.072 Uiso 1 1 calc R C 1
C51 C 0.9176(8) 0.4590(3) 0.6648(4) 0.113(4) Uani 1 1 d . C 1
H51A H 0.9779 0.4556 0.6321 0.136 Uiso 1 1 calc R C 1
H51B H 0.9416 0.4391 0.7056 0.136 Uiso 1 1 calc R C 1
C52 C 0.7972(10) 0.4486(3) 0.6278(5) 0.110(3) Uani 1 1 d . C 1
H52A H 0.7923 0.4175 0.6168 0.132 Uiso 1 1 calc R C 1
H52B H 0.7789 0.4646 0.5819 0.132 Uiso 1 1 calc R C 1
N5 N 0.6964(3) 0.65154(12) 0.61908(18) 0.0254(9) Uani 1 1 d . D 1
C32 C 0.5528(4) 0.68943(16) 0.6551(2) 0.0316(11) Uani 1 1 d . D 1
H32 H 0.4772 0.7036 0.6582 0.038 Uiso 1 1 calc R D 1
N6 N 0.7487(3) 0.66602(12) 0.68579(18) 0.0257(9) Uani 1 1 d . D 1
O3 O 0.6946(3) 0.56295(11) 0.61769(17) 0.0367(8) Uani 1 1 d . D 1
O4 O 0.8302(3) 0.55916(11) 0.5439(2) 0.0452(9) Uani 1 1 d . D 1
C26 C 0.7775(4) 0.62828(15) 0.5786(2) 0.0245(10) Uani 1 1 d . D 1
H26 H 0.7540 0.6371 0.5272 0.029 Uiso 1 1 calc R D 1
C25 C 0.7657(4) 0.57832(16) 0.5815(2) 0.0291(11) Uani 1 1 d . D 1
C28 C 0.4888(5) 0.65522(18) 0.5272(3) 0.0381(13) Uani 1 1 d . D 1
C27 C 0.5763(4) 0.66488(15) 0.5984(2) 0.0288(11) Uani 1 1 d . D 1
C31 C 0.5287(6) 0.6818(2) 0.4645(3) 0.0649(19) Uani 1 1 d . D 1
H31A H 0.6120 0.6729 0.4583 0.097 Uiso 1 1 calc R D 1
H31B H 0.5295 0.7124 0.4763 0.097 Uiso 1 1 calc R D 1
H31C H 0.4694 0.6767 0.4199 0.097 Uiso 1 1 calc R D 1
C30 C 0.4856(6) 0.6094(2) 0.5054(4) 0.073(2) Uani 1 1 d . D 1
H30A H 0.4785 0.5913 0.5467 0.110 Uiso 1 1 calc R D 1
H30B H 0.5622 0.6023 0.4881 0.110 Uiso 1 1 calc R D 1
H30C H 0.4139 0.6044 0.4669 0.110 Uiso 1 1 calc R D 1
C29 C 0.3623(5) 0.6722(3) 0.5327(3) 0.075(2) Uani 1 1 d . D 1
H29A H 0.3039 0.6660 0.4882 0.112 Uiso 1 1 calc R D 1
H29B H 0.3672 0.7033 0.5404 0.112 Uiso 1 1 calc R D 1
H29C H 0.3335 0.6585 0.5732 0.112 Uiso 1 1 calc R D 1
C33 C 0.6609(4) 0.68944(15) 0.7069(2) 0.0269(10) Uani 1 1 d . D 1
C34 C 0.6870(4) 0.71432(16) 0.7765(2) 0.0321(11) Uani 1 1 d . D 1
C36 C 0.5877(5) 0.70448(19) 0.8225(3) 0.0464(14) Uani 1 1 d . D 1
H36A H 0.5055 0.7127 0.7961 0.070 Uiso 1 1 calc R D 1
H36B H 0.6062 0.7207 0.8675 0.070 Uiso 1 1 calc R D 1
H36C H 0.5882 0.6737 0.8333 0.070 Uiso 1 1 calc R D 1
C37 C 0.8153(5) 0.70328(19) 0.8194(3) 0.0437(13) Uani 1 1 d . D 1
H37A H 0.8174 0.6730 0.8332 0.066 Uiso 1 1 calc R D 1
H37B H 0.8324 0.7211 0.8627 0.066 Uiso 1 1 calc R D 1
H37C H 0.8785 0.7087 0.7900 0.066 Uiso 1 1 calc R D 1
C35 C 0.6815(6) 0.76228(17) 0.7584(3) 0.0528(15) Uani 1 1 d . D 1
H35A H 0.7428 0.7689 0.7283 0.079 Uiso 1 1 calc R D 1
H35B H 0.7001 0.7790 0.8029 0.079 Uiso 1 1 calc R D 1
H35C H 0.5981 0.7696 0.7326 0.079 Uiso 1 1 calc R D 1
N7 N 0.9060(3) 0.64005(11) 0.60289(18) 0.0224(8) Uani 1 1 d . D 1
N8 N 0.9696(3) 0.61751(12) 0.65952(19) 0.0264(9) Uani 1 1 d . D 1
C39 C 0.9318(4) 0.70483(15) 0.5222(2) 0.0303(11) Uani 1 1 d . D 1
C38 C 0.9745(4) 0.67332(14) 0.5831(2) 0.0264(10) Uani 1 1 d . D 1
C40 C 0.8976(5) 0.68117(18) 0.4498(2) 0.0406(13) Uani 1 1 d . D 1
H40A H 0.9681 0.6636 0.4420 0.061 Uiso 1 1 calc R D 1
H40B H 0.8776 0.7022 0.4110 0.061 Uiso 1 1 calc R D 1
H40C H 0.8254 0.6627 0.4505 0.061 Uiso 1 1 calc R D 1
C41 C 0.8231(5) 0.73222(17) 0.5383(3) 0.0412(13) Uani 1 1 d . D 1
H41A H 0.7518 0.7137 0.5408 0.062 Uiso 1 1 calc R D 1
H41B H 0.7998 0.7534 0.5001 0.062 Uiso 1 1 calc R D 1
H41C H 0.8486 0.7470 0.5843 0.062 Uiso 1 1 calc R D 1
C44 C 1.0811(4) 0.63661(15) 0.6751(2) 0.0286(11) Uani 1 1 d . D 1
C45 C 1.1792(4) 0.62021(17) 0.7363(3) 0.0351(12) Uani 1 1 d . D 1
C43 C 1.0863(4) 0.67096(15) 0.6285(2) 0.0300(11) Uani 1 1 d . D 1
H43 H 1.1554 0.6894 0.6284 0.036 Uiso 1 1 calc R D 1
C46 C 1.2149(7) 0.5749(2) 0.7226(5) 0.093(3) Uani 1 1 d . D 1
H46A H 1.1397 0.5575 0.7093 0.139 Uiso 1 1 calc R D 1
H46B H 1.2662 0.5632 0.7662 0.139 Uiso 1 1 calc R D 1
H46C H 1.2622 0.5745 0.6835 0.139 Uiso 1 1 calc R D 1
C47 C 1.1266(6) 0.6227(3) 0.8051(3) 0.086(3) Uani 1 1 d . D 1
H47A H 1.1088 0.6527 0.8151 0.129 Uiso 1 1 calc R D 1
H47B H 1.1874 0.6112 0.8451 0.129 Uiso 1 1 calc R D 1
H47C H 1.0497 0.6059 0.7996 0.129 Uiso 1 1 calc R D 1
C42 C 1.0401(5) 0.73530(17) 0.5168(3) 0.0440(14) Uani 1 1 d . D 1
H42A H 1.0613 0.7519 0.5612 0.066 Uiso 1 1 calc R D 1
H42B H 1.0155 0.7548 0.4761 0.066 Uiso 1 1 calc R D 1
H42C H 1.1125 0.7186 0.5095 0.066 Uiso 1 1 calc R D 1
C48 C 1.2945(5) 0.64839(19) 0.7447(3) 0.0512(15) Uani 1 1 d . D 1
H48A H 1.3245 0.6495 0.6991 0.077 Uiso 1 1 calc R D 1
H48B H 1.3595 0.6364 0.7820 0.077 Uiso 1 1 calc R D 1
H48C H 1.2738 0.6774 0.7584 0.077 Uiso 1 1 calc R D 1
O7 O 0.0686(4) 0.57770(14) 0.5157(2) 0.0641(12) Uani 1 1 d . E 1
O8 O 0.4787(6) 0.5034(2) 0.5909(4) 0.140(3) Uani 1 1 d . F 1
O5 O 0.0265(4) 0.52097(14) 0.8470(2) 0.0609(12) Uani 1 1 d . G 1
O6 O 0.7522(4) 0.47492(14) 0.0564(2) 0.0594(11) Uani 1 1 d . H 1
O10A O 0.5472(8) 0.5231(5) 0.0738(6) 0.098(4) Uani 0.50 1 d P I 1
O10B O 0.5126(11) 0.4779(5) 0.0848(7) 0.127(6) Uani 0.50 1 d P J 2


_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
O2 C1 1.247(6) . ?
O1 C1 1.234(5) . ?
C2 N1 1.454(5) . ?
C2 N3 1.457(5) . ?
C2 C1 1.570(6) . ?
C9 N2 1.327(6) . ?
C9 C8 1.403(6) . ?
C9 C10 1.525(7) . ?
N1 N2 1.364(5) . ?
N1 C3 1.386(6) . ?
C14 N3 1.366(5) . ?
C14 C19 1.380(6) . ?
C14 C15 1.525(7) . ?
N3 N4 1.366(5) . ?
C7 C4 1.529(7) . ?
C4 C5 1.517(7) . ?
C4 C3 1.514(6) . ?
C4 C6 1.523(7) . ?
C10 C13 1.506(8) . ?
C10 C11 1.510(8) . ?
C10 C12 1.525(7) . ?
C3 C8 1.376(6) . ?
N4 C20 1.332(6) . ?
C21 C20 1.498(7) . ?
C21 C22 1.514(8) . ?
C21 C24 1.516(8) . ?
C21 C23 1.519(8) . ?
C20 C19 1.401(7) . ?
C15 C18 1.464(8) . ?
C15 C17 1.515(8) . ?
C15 C16 1.576(7) . ?
Cu1 N11 1.997(4) . ?
Cu1 N9 2.002(4) . ?
Cu1 N10 2.013(4) . ?
Cu1 N12 2.014(5) . ?
N9 C49 1.486(8) . ?
N11 C51 1.548(10) . ?
N12 C52 1.420(9) . ?
N10 C50 1.476(7) . ?
C50 C49 1.482(8) . ?
C51 C52 1.412(11) . ?
N5 C27 1.366(6) . ?
N5 N6 1.365(5) . ?
N5 C26 1.467(5) . ?
C32 C27 1.382(6) . ?
C32 C33 1.391(6) . ?
N6 C33 1.326(5) . ?
O3 C25 1.226(5) . ?
O4 C25 1.244(6) . ?
C26 N7 1.445(5) . ?
C26 C25 1.565(7) . ?
C28 C30 1.486(8) . ?
C28 C29 1.503(7) . ?
C28 C27 1.535(7) . ?
C28 C31 1.576(8) . ?
C33 C34 1.512(6) . ?
C34 C37 1.528(7) . ?
C34 C35 1.534(7) . ?
C34 C36 1.545(6) . ?
N7 N8 1.362(5) . ?
N7 C38 1.372(6) . ?
N8 C44 1.342(6) . ?
C39 C38 1.523(6) . ?
C39 C41 1.540(7) . ?
C39 C42 1.537(7) . ?
C39 C40 1.542(7) . ?
C38 C43 1.362(6) . ?
C44 C43 1.397(6) . ?
C44 C45 1.517(6) . ?
C45 C46 1.501(8) . ?
C45 C47 1.521(8) . ?
C45 C48 1.523(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C2 N3 110.9(4) . . ?
N1 C2 C1 108.8(4) . . ?
N3 C2 C1 112.5(3) . . ?
N2 C9 C8 110.8(4) . . ?
N2 C9 C10 121.6(4) . . ?
C8 C9 C10 127.6(4) . . ?
O1 C1 O2 128.1(5) . . ?
O1 C1 C2 117.9(4) . . ?
O2 C1 C2 114.0(4) . . ?
N2 N1 C3 112.2(4) . . ?
N2 N1 C2 117.6(3) . . ?
C3 N1 C2 129.8(4) . . ?
N3 C14 C19 104.9(4) . . ?
N3 C14 C15 128.1(4) . . ?
C19 C14 C15 126.9(4) . . ?
N4 N3 C14 112.5(3) . . ?
N4 N3 C2 117.1(3) . . ?
C14 N3 C2 130.3(4) . . ?
C9 N2 N1 105.3(4) . . ?
C5 C4 C3 111.4(4) . . ?
C5 C4 C7 106.9(5) . . ?
C3 C4 C7 108.0(4) . . ?
C5 C4 C6 111.9(5) . . ?
C3 C4 C6 111.3(4) . . ?
C7 C4 C6 107.2(4) . . ?
C13 C10 C11 110.8(6) . . ?
C13 C10 C9 108.4(4) . . ?
C11 C10 C9 110.7(5) . . ?
C13 C10 C12 108.2(5) . . ?
C11 C10 C12 108.3(5) . . ?
C9 C10 C12 110.4(4) . . ?
C8 C3 N1 104.4(4) . . ?
C8 C3 C4 128.0(4) . . ?
N1 C3 C4 127.4(4) . . ?
C3 C8 C9 107.3(4) . . ?
C20 N4 N3 105.0(4) . . ?
C20 C21 C22 109.4(4) . . ?
C20 C21 C24 111.6(4) . . ?
C22 C21 C24 111.2(6) . . ?
C20 C21 C23 109.1(4) . . ?
C22 C21 C23 107.8(6) . . ?
C24 C21 C23 107.5(5) . . ?
N4 C20 C19 110.6(4) . . ?
N4 C20 C21 119.7(4) . . ?
C19 C20 C21 129.8(4) . . ?
C18 C15 C17 111.9(5) . . ?
C18 C15 C14 113.2(4) . . ?
C17 C15 C14 108.9(4) . . ?
C18 C15 C16 107.5(5) . . ?
C17 C15 C16 104.2(5) . . ?
C14 C15 C16 110.7(4) . . ?
C14 C19 C20 106.9(4) . . ?
N11 Cu1 N9 178.34(19) . . ?
N11 Cu1 N10 95.4(2) . . ?
N9 Cu1 N10 85.17(19) . . ?
N11 Cu1 N12 85.0(2) . . ?
N9 Cu1 N12 94.5(2) . . ?
N10 Cu1 N12 176.12(18) . . ?
C49 N9 Cu1 107.8(3) . . ?
C51 N11 Cu1 105.2(4) . . ?
C52 N12 Cu1 109.4(5) . . ?
C50 N10 Cu1 107.8(3) . . ?
C49 C50 N10 108.4(4) . . ?
C50 C49 N9 108.1(5) . . ?
C52 C51 N11 111.0(6) . . ?
C51 C52 N12 109.1(7) . . ?
C27 N5 N6 112.4(3) . . ?
C27 N5 C26 130.0(4) . . ?
N6 N5 C26 117.2(3) . . ?
C27 C32 C33 107.1(4) . . ?
C33 N6 N5 105.0(3) . . ?
N7 C26 N5 110.8(3) . . ?
N7 C26 C25 108.8(4) . . ?
N5 C26 C25 114.3(4) . . ?
O3 C25 O4 128.2(5) . . ?
O3 C25 C26 118.3(4) . . ?
O4 C25 C26 113.5(4) . . ?
C30 C28 C29 112.6(5) . . ?
C30 C28 C27 114.4(4) . . ?
C29 C28 C27 107.6(4) . . ?
C30 C28 C31 107.0(5) . . ?
C29 C28 C31 104.7(5) . . ?
C27 C28 C31 110.2(4) . . ?
N5 C27 C32 104.6(4) . . ?
N5 C27 C28 127.2(4) . . ?
C32 C27 C28 128.2(4) . . ?
N6 C33 C32 110.9(4) . . ?
N6 C33 C34 121.0(4) . . ?
C32 C33 C34 128.0(4) . . ?
C33 C34 C37 110.9(4) . . ?
C33 C34 C35 108.2(4) . . ?
C37 C34 C35 109.5(4) . . ?
C33 C34 C36 110.6(4) . . ?
C37 C34 C36 109.2(4) . . ?
C35 C34 C36 108.5(4) . . ?
N8 N7 C38 112.3(3) . . ?
N8 N7 C26 116.5(3) . . ?
C38 N7 C26 130.8(4) . . ?
C44 N8 N7 104.9(4) . . ?
C38 C39 C41 110.4(4) . . ?
C38 C39 C42 108.5(4) . . ?
C41 C39 C42 107.7(4) . . ?
C38 C39 C40 110.9(4) . . ?
C41 C39 C40 111.9(4) . . ?
C42 C39 C40 107.5(4) . . ?
C43 C38 N7 105.0(4) . . ?
C43 C38 C39 128.9(4) . . ?
N7 C38 C39 126.0(4) . . ?
N8 C44 C43 110.0(4) . . ?
N8 C44 C45 120.3(4) . . ?
C43 C44 C45 129.6(4) . . ?
C46 C45 C44 110.8(5) . . ?
C46 C45 C47 110.4(6) . . ?
C44 C45 C47 108.2(4) . . ?
C46 C45 C48 108.9(5) . . ?
C44 C45 C48 109.9(4) . . ?
C47 C45 C48 108.6(5) . . ?
C38 C43 C44 107.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.122
_database_code_depnum_ccdc_archive 'CCDC 999383'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Cutmeda(5)i13821

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C55 H102 Cu N10 O7'
_chemical_formula_sum            'C55 H102 Cu N10 O7'
_chemical_formula_weight         1079

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pccn
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   31.3645(5)
_cell_length_b                   10.4436(2)
_cell_length_c                   18.7587(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6144.57(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    9372
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.14

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2348
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_absorpt_correction_T_min  0.9237
_exptl_absorpt_correction_T_max  0.9703

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_number            56787
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.298
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             6780
_reflns_number_gt                5242
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1355P)²+5.8298P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    fix
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6780
_refine_ls_number_parameters     343
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.2106
_refine_ls_wR_factor_gt          0.1956
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.611
_refine_diff_density_min         -2.328
_refine_diff_density_rms         0.105

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Cu Cu 0.75 0.25 0.25636(3) 0.02199(19) Uani 1 2 d SU . .
O1 O 0.79310(6) 0.09233(17) 0.28088(9) 0.0125(4) Uani 1 1 d U . .
O2 O 0.77213(6) 0.03729(19) 0.39132(10) 0.0174(4) Uani 1 1 d . . .
O3 O 0.70642(6) 0.14472(19) 0.32549(10) 0.0152(4) Uani 1 1 d D . .
N1 N 0.87452(7) 0.0053(2) 0.30329(11) 0.0090(4) Uani 1 1 d . . .
N2 N 0.90491(7) 0.0980(2) 0.30041(11) 0.0105(4) Uani 1 1 d . . .
N14 N 0.86127(7) 0.0933(2) 0.41809(11) 0.0094(4) Uani 1 1 d . . .
N15 N 0.85428(7) 0.2223(2) 0.40997(11) 0.0107(4) Uani 1 1 d . . .
N29 N 0.79058(7) 0.3151(2) 0.16079(12) 0.0172(5) Uani 1 1 d . . .
C3 C 0.92956(8) 0.0660(2) 0.24558(13) 0.0104(5) Uani 1 1 d . . .
C4 C 0.91508(8) -0.0464(3) 0.21336(13) 0.0122(5) Uani 1 1 d . . .
H4 H 0.9272 -0.0877 0.1731 0.015 Uiso 1 1 calc R . .
C5 C 0.87964(8) -0.0862(2) 0.25140(13) 0.0104(5) Uani 1 1 d . . .
C6 C 0.96762(8) 0.1505(3) 0.22830(13) 0.0125(5) Uani 1 1 d . . .
C7 C 0.95189(9) 0.2774(3) 0.19669(16) 0.0197(6) Uani 1 1 d . . .
H7A H 0.9347 0.2601 0.1541 0.03 Uiso 1 1 calc R . .
H7B H 0.9764 0.3306 0.1837 0.03 Uiso 1 1 calc R . .
H7C H 0.9345 0.3225 0.232 0.03 Uiso 1 1 calc R . .
C8 C 0.99705(9) 0.0840(3) 0.17508(15) 0.0204(6) Uani 1 1 d . . .
H8A H 1.0067 0.0023 0.195 0.031 Uiso 1 1 calc R . .
H8B H 1.0218 0.1387 0.1655 0.031 Uiso 1 1 calc R . .
H8C H 0.9816 0.0683 0.1306 0.031 Uiso 1 1 calc R . .
C9 C 0.99249(9) 0.1775(3) 0.29673(15) 0.0213(6) Uani 1 1 d . . .
H9A H 0.9738 0.2204 0.3312 0.032 Uiso 1 1 calc R . .
H9B H 1.0169 0.2327 0.2859 0.032 Uiso 1 1 calc R . .
H9C H 1.0027 0.0966 0.317 0.032 Uiso 1 1 calc R . .
C10 C 0.85177(8) -0.2020(2) 0.23581(13) 0.0115(5) Uani 1 1 d . . .
C11 C 0.82272(9) -0.1686(3) 0.17256(15) 0.0196(6) Uani 1 1 d . . .
H11A H 0.8042 -0.0968 0.1856 0.029 Uiso 1 1 calc R . .
H11B H 0.8052 -0.2431 0.1603 0.029 Uiso 1 1 calc R . .
H11C H 0.8403 -0.1445 0.1314 0.029 Uiso 1 1 calc R . .
C12 C 0.88163(9) -0.3128(2) 0.21531(15) 0.0158(6) Uani 1 1 d . . .
H12A H 0.8986 -0.2882 0.1737 0.024 Uiso 1 1 calc R . .
H12B H 0.8646 -0.3889 0.2039 0.024 Uiso 1 1 calc R . .
H12C H 0.9007 -0.332 0.2553 0.024 Uiso 1 1 calc R . .
C13 C 0.82373(10) -0.2489(3) 0.29745(15) 0.0166(6) Uani 1 1 d . . .
H13A H 0.8416 -0.2649 0.3394 0.025 Uiso 1 1 calc R . .
H13B H 0.8093 -0.3283 0.2835 0.025 Uiso 1 1 calc R . .
H13C H 0.8024 -0.1835 0.3088 0.025 Uiso 1 1 calc R . .
C16 C 0.88185(8) 0.2792(2) 0.45367(13) 0.0110(5) Uani 1 1 d . . .
C17 C 0.90677(9) 0.1874(2) 0.48942(13) 0.0127(5) Uani 1 1 d . . .
H17 H 0.9284 0.2038 0.5237 0.015 Uiso 1 1 calc R . .
C18 C 0.89381(8) 0.0696(2) 0.46527(13) 0.0096(5) Uani 1 1 d . . .
C19 C 0.88440(9) 0.4242(2) 0.45812(14) 0.0135(5) Uani 1 1 d . . .
C20 C 0.84280(10) 0.4797(3) 0.48688(16) 0.0211(6) Uani 1 1 d . . .
H20A H 0.8191 0.452 0.4566 0.032 Uiso 1 1 calc R . .
H20B H 0.8444 0.5734 0.4868 0.032 Uiso 1 1 calc R . .
H20C H 0.8382 0.4493 0.5357 0.032 Uiso 1 1 calc R . .
C21 C 0.92073(11) 0.4623(3) 0.50755(17) 0.0263(7) Uani 1 1 d . . .
H21A H 0.9156 0.4266 0.5551 0.039 Uiso 1 1 calc R . .
H21B H 0.9223 0.5559 0.5106 0.039 Uiso 1 1 calc R . .
H21C H 0.9477 0.429 0.4887 0.039 Uiso 1 1 calc R . .
C22 C 0.89326(10) 0.4773(3) 0.38354(15) 0.0185(6) Uani 1 1 d . . .
H22A H 0.9191 0.4376 0.3643 0.028 Uiso 1 1 calc R . .
H22B H 0.8972 0.5703 0.3863 0.028 Uiso 1 1 calc R . .
H22C H 0.8691 0.4581 0.3522 0.028 Uiso 1 1 calc R . .
C23 C 0.91025(9) -0.0612(2) 0.48650(13) 0.0116(5) Uani 1 1 d . . .
C24 C 0.87398(9) -0.1473(3) 0.51387(15) 0.0170(6) Uani 1 1 d . . .
H24A H 0.8591 -0.1042 0.5531 0.025 Uiso 1 1 calc R . .
H24B H 0.8859 -0.2285 0.5309 0.025 Uiso 1 1 calc R . .
H24C H 0.8538 -0.164 0.4751 0.025 Uiso 1 1 calc R . .
C25 C 0.94224(9) -0.0439(3) 0.54775(14) 0.0177(6) Uani 1 1 d . . .
H25A H 0.9664 0.0075 0.5312 0.027 Uiso 1 1 calc R . .
H25B H 0.9524 -0.1279 0.5635 0.027 Uiso 1 1 calc R . .
H25C H 0.9282 -0.0001 0.5876 0.027 Uiso 1 1 calc R . .
C26 C 0.93383(9) -0.1274(3) 0.42439(14) 0.0173(6) Uani 1 1 d . . .
H26A H 0.9136 -0.1462 0.386 0.026 Uiso 1 1 calc R . .
H26B H 0.9467 -0.2073 0.4413 0.026 Uiso 1 1 calc R . .
H26C H 0.9562 -0.0706 0.4063 0.026 Uiso 1 1 calc R . .
C27 C 0.84486(8) 0.0097(2) 0.36374(12) 0.0089(5) Uani 1 1 d . . .
H27 H 0.8431 -0.0784 0.3843 0.011 Uiso 1 1 calc R . .
C28 C 0.79895(8) 0.0518(2) 0.34307(13) 0.0097(5) Uani 1 1 d . . .
C30 C 0.77398(10) 0.2516(3) 0.09624(17) 0.0266(7) Uani 1 1 d . . .
H30A H 0.7851 0.163 0.0939 0.032 Uiso 1 1 calc R . .
H30B H 0.7841 0.298 0.0535 0.032 Uiso 1 1 calc R . .
C31 C 0.78636(11) 0.4538(3) 0.15558(19) 0.0309(8) Uani 1 1 d . . .
H31A H 0.8025 0.4848 0.1143 0.046 Uiso 1 1 calc R . .
H31B H 0.7975 0.4936 0.1991 0.046 Uiso 1 1 calc R . .
H31C H 0.7562 0.4763 0.1498 0.046 Uiso 1 1 calc R . .
C32 C 0.83616(10) 0.2822(4) 0.16950(18) 0.0274(7) Uani 1 1 d . . .
H32A H 0.852 0.3096 0.1272 0.041 Uiso 1 1 calc R . .
H32B H 0.8391 0.1894 0.1754 0.041 Uiso 1 1 calc R . .
H32C H 0.8475 0.3258 0.2117 0.041 Uiso 1 1 calc R . .
H3A H 0.6893(9) 0.189(3) 0.3474(15) 0.016(8) Uiso 1 1 d D . .
H3B H 0.7203(10) 0.103(3) 0.3542(16) 0.026(9) Uiso 1 1 d D . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Cu O1 2.1795(18) . ?
Cu O1 2.1795(18) 2_655 ?
Cu O3 2.1814(19) . ?
Cu O3 2.1814(19) 2_655 ?
Cu N29 2.301(2) . ?
Cu N29 2.301(2) 2_655 ?
O1 C28 1.254(3) . ?
O2 C28 1.245(3) . ?
O3 H3A 0.817(18) . ?
O3 H3B 0.817(18) . ?
N1 N2 1.359(3) . ?
N1 C5 1.373(3) . ?
N1 C27 1.468(3) . ?
N2 C3 1.329(3) . ?
N14 N15 1.373(3) . ?
N14 C18 1.373(3) . ?
N14 C27 1.437(3) . ?
N15 C16 1.332(3) . ?
N29 C31 1.458(4) . ?
N29 C30 1.475(4) . ?
N29 C32 1.479(4) . ?
C3 C4 1.397(4) . ?
C3 C6 1.519(4) . ?
C4 C5 1.385(4) . ?
C4 H4 0.95 . ?
C5 C10 1.521(4) . ?
C6 C8 1.527(4) . ?
C6 C9 1.529(4) . ?
C6 C7 1.533(4) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C13 1.533(4) . ?
C10 C11 1.536(4) . ?
C10 C12 1.537(4) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C16 C17 1.407(4) . ?
C16 C19 1.519(3) . ?
C17 C18 1.372(4) . ?
C17 H17 0.95 . ?
C18 C23 1.514(3) . ?
C19 C21 1.522(4) . ?
C19 C20 1.526(4) . ?
C19 C22 1.531(4) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 C25 1.536(4) . ?
C23 C24 1.538(4) . ?
C23 C26 1.543(4) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 C28 1.555(3) . ?
C27 H27 1 . ?
C30 C30 1.505(6) 2_655 ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?

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 Cu O1 155.63(10) . 2_655 ?
O1 Cu O3 83.24(7) . . ?
O1 Cu O3 82.34(7) 2_655 . ?
O1 Cu O3 82.34(7) . 2_655 ?
O1 Cu O3 83.24(7) 2_655 2_655 ?
O3 Cu O3 107.05(11) . 2_655 ?
O1 Cu N29 92.55(7) . . ?
O1 Cu N29 106.52(8) 2_655 . ?
O3 Cu N29 163.44(8) . . ?
O3 Cu N29 88.15(8) 2_655 . ?
O1 Cu N29 106.52(8) . 2_655 ?
O1 Cu N29 92.55(7) 2_655 2_655 ?
O3 Cu N29 88.15(8) . 2_655 ?
O3 Cu N29 163.43(8) 2_655 2_655 ?
N29 Cu N29 77.66(12) . 2_655 ?
C28 O1 Cu 122.81(16) . . ?
Cu O3 H3A 115(2) . . ?
Cu O3 H3B 109(3) . . ?
H3A O3 H3B 108(3) . . ?
N2 N1 C5 112.7(2) . . ?
N2 N1 C27 116.93(19) . . ?
C5 N1 C27 130.1(2) . . ?
C3 N2 N1 105.1(2) . . ?
N15 N14 C18 111.5(2) . . ?
N15 N14 C27 117.38(19) . . ?
C18 N14 C27 127.9(2) . . ?
C16 N15 N14 105.4(2) . . ?
C31 N29 C30 111.1(3) . . ?
C31 N29 C32 109.0(3) . . ?
C30 N29 C32 109.1(2) . . ?
C31 N29 Cu 107.18(18) . . ?
C30 N29 Cu 108.15(17) . . ?
C32 N29 Cu 112.33(18) . . ?
N2 C3 C4 110.9(2) . . ?
N2 C3 C6 118.5(2) . . ?
C4 C3 C6 130.6(2) . . ?
C5 C4 C3 106.9(2) . . ?
C5 C4 H4 126.6 . . ?
C3 C4 H4 126.6 . . ?
N1 C5 C4 104.5(2) . . ?
N1 C5 C10 128.5(2) . . ?
C4 C5 C10 126.9(2) . . ?
C3 C6 C8 110.5(2) . . ?
C3 C6 C9 109.2(2) . . ?
C8 C6 C9 108.9(2) . . ?
C3 C6 C7 109.4(2) . . ?
C8 C6 C7 109.6(2) . . ?
C9 C6 C7 109.2(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 C13 116.0(2) . . ?
C5 C10 C11 108.0(2) . . ?
C13 C10 C11 108.4(2) . . ?
C5 C10 C12 107.2(2) . . ?
C13 C10 C12 107.3(2) . . ?
C11 C10 C12 109.8(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N15 C16 C17 110.5(2) . . ?
N15 C16 C19 120.9(2) . . ?
C17 C16 C19 128.6(2) . . ?
C18 C17 C16 106.8(2) . . ?
C18 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C17 C18 N14 105.8(2) . . ?
C17 C18 C23 128.4(2) . . ?
N14 C18 C23 125.8(2) . . ?
C16 C19 C21 109.5(2) . . ?
C16 C19 C20 110.7(2) . . ?
C21 C19 C20 109.0(2) . . ?
C16 C19 C22 108.7(2) . . ?
C21 C19 C22 109.0(2) . . ?
C20 C19 C22 109.9(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 C25 108.2(2) . . ?
C18 C23 C24 111.3(2) . . ?
C25 C23 C24 107.6(2) . . ?
C18 C23 C26 111.6(2) . . ?
C25 C23 C26 107.7(2) . . ?
C24 C23 C26 110.2(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N14 C27 N1 109.9(2) . . ?
N14 C27 C28 109.67(19) . . ?
N1 C27 C28 113.78(19) . . ?
N14 C27 H27 107.8 . . ?
N1 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
O2 C28 O1 128.2(2) . . ?
O2 C28 C27 114.2(2) . . ?
O1 C28 C27 117.6(2) . . ?
N29 C30 C30 111.3(2) . 2_655 ?
N29 C30 H30A 109.4 . . ?
C30 C30 H30A 109.4 2_655 . ?
N29 C30 H30B 109.4 . . ?
C30 C30 H30B 109.4 2_655 . ?
H30A C30 H30B 108 . . ?
N29 C31 H31A 109.5 . . ?
N29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N29 C32 H32A 109.5 . . ?
N29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.250 0.250 1.003 77 18 ' '
2 0.250 0.250 0.503 77 18 ' '
3 0.013 0.158 0.931 9 0 ' '
4 0.487 0.158 0.431 9 0 ' '
5 0.013 0.341 0.431 9 0 ' '
6 0.487 0.341 0.931 9 0 ' '
7 0.750 0.750 -0.003 77 18 ' '
8 0.750 0.750 0.497 77 18 ' '
9 0.513 0.659 0.069 9 0 ' '
10 0.987 0.659 0.569 9 0 ' '
11 0.513 0.841 0.569 9 0 ' '
12 0.987 0.841 0.069 8 0 ' '
_platon_squeeze_details          
;
The unit cell contains 1 Methanol molecule which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON.;
;
# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 999385'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Cupy(1)i13431

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C73 H107 Cu N13 O6'
_chemical_formula_sum            'C73 H107 Cu N13 O6'
_chemical_formula_weight         1326.25

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4227(4)
_cell_length_b                   13.0591(7)
_cell_length_c                   15.0888(6)
_cell_angle_alpha                79.592(4)
_cell_angle_beta                 89.648(3)
_cell_angle_gamma                66.674(3)
_cell_volume                     1850.00(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    2581
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      18.86

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             713
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_absorpt_correction_T_min  0.8432
_exptl_absorpt_correction_T_max  0.9703

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.1733
_diffrn_reflns_av_unetI/netI     0.1635
_diffrn_reflns_number            55237
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.376
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.926
_reflns_number_total             6999
_reflns_number_gt                3926
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0892P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6999
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.2023
_refine_ls_wR_factor_gt          0.1904
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.082

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Cu Cu 0 0 0 0.0169(2) Uani 1 2 d S . .
O1 O -0.0518(3) -0.1409(3) 0.1073(2) 0.0215(7) Uani 1 1 d . . .
O2 O -0.2004(3) -0.2128(3) 0.0675(2) 0.0242(7) Uani 1 1 d . . .
N1 N -0.2000(4) 0.0781(3) -0.0505(2) 0.0191(8) Uani 1 1 d . . .
N2 N -0.0393(4) 0.0956(3) 0.1000(2) 0.0185(8) Uani 1 1 d . . .
N3 N -0.2392(3) -0.2091(3) 0.2609(2) 0.0169(8) Uani 1 1 d . . .
N4 N -0.2984(4) -0.0917(3) 0.2377(2) 0.0186(8) Uani 1 1 d . . .
N5 N 0.0111(3) -0.2857(3) 0.2769(2) 0.0164(8) Uani 1 1 d . . .
N6 N -0.0057(4) -0.2159(3) 0.3368(2) 0.0182(8) Uani 1 1 d . . .
C1 C -0.2317(5) 0.1406(4) -0.1361(3) 0.0218(10) Uani 1 1 d . . .
H1 H -0.1584 0.1506 -0.1693 0.026 Uiso 1 1 calc R . .
C2 C -0.3663(5) 0.1901(4) -0.1765(3) 0.0248(10) Uani 1 1 d . . .
H2 H -0.3848 0.2339 -0.2361 0.03 Uiso 1 1 calc R . .
C3 C -0.4745(5) 0.1753(4) -0.1291(3) 0.0242(10) Uani 1 1 d . . .
H3 H -0.5676 0.2074 -0.1559 0.029 Uiso 1 1 calc R . .
C4 C -0.4429(5) 0.1121(4) -0.0407(3) 0.0240(10) Uani 1 1 d . . .
H4 H -0.5144 0.1011 -0.006 0.029 Uiso 1 1 calc R . .
C5 C -0.3057(5) 0.0659(4) -0.0051(3) 0.0224(10) Uani 1 1 d . . .
H5 H -0.2851 0.0231 0.0549 0.027 Uiso 1 1 calc R . .
C6 C -0.0869(5) 0.0680(4) 0.1810(3) 0.0224(10) Uani 1 1 d . . .
H6 H -0.1083 0.0027 0.1921 0.027 Uiso 1 1 calc R . .
C7 C -0.1050(5) 0.1294(4) 0.2461(3) 0.0232(10) Uani 1 1 d . . .
H7 H -0.1384 0.1068 0.3018 0.028 Uiso 1 1 calc R . .
C8 C -0.0758(5) 0.2235(4) 0.2331(3) 0.0304(11) Uani 1 1 d . . .
H8 H -0.0882 0.2668 0.2791 0.036 Uiso 1 1 calc R . .
C9 C -0.0281(6) 0.2543(4) 0.1517(3) 0.0331(12) Uani 1 1 d . . .
H9 H -0.0077 0.32 0.1402 0.04 Uiso 1 1 calc R . .
C10 C -0.0105(5) 0.1884(4) 0.0872(3) 0.0275(11) Uani 1 1 d . . .
H10 H 0.0235 0.2096 0.0313 0.033 Uiso 1 1 calc R . .
C11 C -0.4036(5) -0.0591(4) 0.2907(3) 0.0209(10) Uani 1 1 d . . .
C12 C -0.4125(4) -0.1538(4) 0.3484(3) 0.0206(9) Uani 1 1 d . . .
H12 H -0.4777 -0.1522 0.3929 0.025 Uiso 1 1 calc R . .
C13 C -0.3081(4) -0.2490(4) 0.3273(3) 0.0185(9) Uani 1 1 d . . .
C14 C 0.1176(4) -0.2561(4) 0.3834(3) 0.0173(9) Uani 1 1 d . . .
C15 C 0.2144(4) -0.3516(4) 0.3542(3) 0.0180(9) Uani 1 1 d . . .
H15 H 0.309 -0.3947 0.377 0.022 Uiso 1 1 calc R . .
C16 C 0.1444(4) -0.3702(4) 0.2853(3) 0.0186(9) Uani 1 1 d . . .
C17 C -0.2759(4) -0.3727(4) 0.3665(3) 0.0224(10) Uani 1 1 d . . .
C18 C -0.1304(5) -0.4321(4) 0.4168(3) 0.0260(10) Uani 1 1 d . . .
H18A H -0.0597 -0.4259 0.3755 0.039 Uiso 1 1 calc R . .
H18B H -0.1107 -0.5125 0.4392 0.039 Uiso 1 1 calc R . .
H18C H -0.1277 -0.3959 0.4679 0.039 Uiso 1 1 calc R . .
C19 C -0.3835(5) -0.3775(4) 0.4348(3) 0.0283(11) Uani 1 1 d . . .
H19A H -0.3751 -0.3406 0.4842 0.042 Uiso 1 1 calc R . .
H19B H -0.3663 -0.457 0.4591 0.042 Uiso 1 1 calc R . .
H19C H -0.478 -0.338 0.4048 0.042 Uiso 1 1 calc R . .
C20 C -0.2915(5) -0.4348(4) 0.2927(3) 0.0250(10) Uani 1 1 d . . .
H20A H -0.3855 -0.3947 0.262 0.038 Uiso 1 1 calc R . .
H20B H -0.2778 -0.5127 0.3202 0.038 Uiso 1 1 calc R . .
H20C H -0.2213 -0.4367 0.2489 0.038 Uiso 1 1 calc R . .
C21 C -0.4970(5) 0.0653(4) 0.2874(3) 0.0257(11) Uani 1 1 d . . .
C22 C -0.4805(6) 0.1391(4) 0.2012(4) 0.0410(14) Uani 1 1 d . . .
H22A H -0.3807 0.1172 0.1919 0.062 Uiso 1 1 calc R . .
H22B H -0.523 0.2191 0.2067 0.062 Uiso 1 1 calc R . .
H22C H -0.5272 0.1283 0.1497 0.062 Uiso 1 1 calc R . .
C23 C -0.4516(8) 0.1000(5) 0.3690(4) 0.0525(16) Uani 1 1 d . . .
H23A H -0.3524 0.087 0.3672 0.079 Uiso 1 1 calc R . .
H23B H -0.4652 0.0545 0.4246 0.079 Uiso 1 1 calc R . .
H23C H -0.508 0.1808 0.3678 0.079 Uiso 1 1 calc R . .
C24 C -0.6487(6) 0.0794(5) 0.2927(6) 0.060(2) Uani 1 1 d . . .
H24A H -0.7091 0.1597 0.2902 0.09 Uiso 1 1 calc R . .
H24B H -0.6586 0.0341 0.3496 0.09 Uiso 1 1 calc R . .
H24C H -0.6762 0.0535 0.2418 0.09 Uiso 1 1 calc R . .
C25 C 0.2016(5) -0.4636(4) 0.2300(3) 0.0224(10) Uani 1 1 d . . .
C26 C 0.1746(5) -0.4162(4) 0.1285(3) 0.0257(10) Uani 1 1 d . . .
H26A H 0.0735 -0.3773 0.1129 0.039 Uiso 1 1 calc R . .
H26B H 0.2145 -0.4787 0.0956 0.039 Uiso 1 1 calc R . .
H26C H 0.2186 -0.3623 0.1119 0.039 Uiso 1 1 calc R . .
C27 C 0.1414(5) -0.5541(4) 0.2564(3) 0.0277(11) Uani 1 1 d . . .
H27A H 0.1675 -0.5892 0.3203 0.042 Uiso 1 1 calc R . .
H27B H 0.1794 -0.6124 0.2194 0.042 Uiso 1 1 calc R . .
H27C H 0.0391 -0.5183 0.2462 0.042 Uiso 1 1 calc R . .
C28 C 0.3610(5) -0.5232(4) 0.2520(4) 0.0319(12) Uani 1 1 d . . .
H28A H 0.403 -0.4677 0.2363 0.048 Uiso 1 1 calc R . .
H28B H 0.4007 -0.5836 0.217 0.048 Uiso 1 1 calc R . .
H28C H 0.3809 -0.5563 0.3166 0.048 Uiso 1 1 calc R . .
C29 C 0.1381(4) -0.1983(4) 0.4571(3) 0.0184(9) Uani 1 1 d . . .
C30 C 0.2419(5) -0.2845(4) 0.5327(3) 0.0252(10) Uani 1 1 d . . .
H30A H 0.2048 -0.3402 0.5601 0.038 Uiso 1 1 calc R . .
H30B H 0.256 -0.245 0.5788 0.038 Uiso 1 1 calc R . .
H30C H 0.3315 -0.3236 0.5079 0.038 Uiso 1 1 calc R . .
C31 C 0.1993(5) -0.1121(4) 0.4144(3) 0.0252(10) Uani 1 1 d . . .
H31A H 0.2895 -0.1526 0.3907 0.038 Uiso 1 1 calc R . .
H31B H 0.2128 -0.0723 0.4603 0.038 Uiso 1 1 calc R . .
H31C H 0.1342 -0.0569 0.3649 0.038 Uiso 1 1 calc R . .
C32 C -0.0001(5) -0.1373(4) 0.4954(3) 0.0251(10) Uani 1 1 d . . .
H32A H -0.0694 -0.0874 0.446 0.038 Uiso 1 1 calc R . .
H32B H 0.0125 -0.0918 0.5369 0.038 Uiso 1 1 calc R . .
H32C H -0.033 -0.1933 0.5281 0.038 Uiso 1 1 calc R . .
C33 C -0.1110(4) -0.2685(4) 0.2206(3) 0.0185(9) Uani 1 1 d . . .
H33 H -0.1075 -0.3449 0.2157 0.022 Uiso 1 1 calc R . .
C34 C -0.1220(4) -0.1991(4) 0.1220(3) 0.0183(9) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Cu N1 2.006(4) . ?
Cu N1 2.006(4) 2 ?
Cu N2 2.066(4) . ?
Cu N2 2.066(4) 2 ?
O1 C34 1.242(5) . ?
O2 C34 1.246(5) . ?
N1 C5 1.341(6) . ?
N1 C1 1.362(6) . ?
N2 C10 1.342(6) . ?
N2 C6 1.359(6) . ?
N3 C13 1.375(5) . ?
N3 N4 1.383(5) . ?
N3 C33 1.448(5) . ?
N4 C11 1.328(6) . ?
N5 N6 1.360(5) . ?
N5 C16 1.379(5) . ?
N5 C33 1.453(5) . ?
N6 C14 1.328(5) . ?
C1 C2 1.381(6) . ?
C1 H1 0.95 . ?
C2 C3 1.390(6) . ?
C2 H2 0.95 . ?
C3 C4 1.400(7) . ?
C3 H3 0.95 . ?
C4 C5 1.380(7) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C6 C7 1.343(6) . ?
C6 H6 0.95 . ?
C7 C8 1.360(7) . ?
C7 H7 0.95 . ?
C8 C9 1.375(7) . ?
C8 H8 0.95 . ?
C9 C10 1.378(7) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?
C11 C12 1.413(6) . ?
C11 C21 1.519(6) . ?
C12 C13 1.377(6) . ?
C12 H12 0.95 . ?
C13 C17 1.517(6) . ?
C14 C15 1.401(6) . ?
C14 C29 1.513(6) . ?
C15 C16 1.384(6) . ?
C15 H15 0.95 . ?
C16 C25 1.524(6) . ?
C17 C19 1.530(6) . ?
C17 C18 1.532(6) . ?
C17 C20 1.535(7) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C24 1.522(7) . ?
C21 C22 1.524(7) . ?
C21 C23 1.525(8) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26 1.527(7) . ?
C25 C27 1.536(6) . ?
C25 C28 1.538(7) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C32 1.514(6) . ?
C29 C30 1.524(6) . ?
C29 C31 1.546(6) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C34 1.574(6) . ?
C33 H33 1 . ?

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
N1 Cu N1 180 . 2 ?
N1 Cu N2 91.81(14) . . ?
N1 Cu N2 88.19(14) 2 . ?
N1 Cu N2 88.19(14) . 2 ?
N1 Cu N2 91.81(14) 2 2 ?
N2 Cu N2 180 . 2 ?
C5 N1 C1 117.4(4) . . ?
C5 N1 Cu 122.5(3) . . ?
C1 N1 Cu 120.0(3) . . ?
C10 N2 C6 116.7(4) . . ?
C10 N2 Cu 119.0(3) . . ?
C6 N2 Cu 124.3(3) . . ?
C13 N3 N4 111.8(3) . . ?
C13 N3 C33 130.5(4) . . ?
N4 N3 C33 117.4(3) . . ?
C11 N4 N3 104.9(3) . . ?
N6 N5 C16 112.2(3) . . ?
N6 N5 C33 118.0(3) . . ?
C16 N5 C33 129.6(4) . . ?
C14 N6 N5 105.0(3) . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 118.3(4) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 123.6(4) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C7 C6 N2 122.6(4) . . ?
C7 C6 H6 118.7 . . ?
N2 C6 H6 118.7 . . ?
C6 C7 C8 120.7(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 118.3(5) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C8 C9 C10 118.9(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 122.8(4) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N4 C11 C12 111.1(4) . . ?
N4 C11 C21 122.2(4) . . ?
C12 C11 C21 126.7(4) . . ?
C13 C12 C11 106.5(4) . . ?
C13 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
N3 C13 C12 105.6(4) . . ?
N3 C13 C17 126.3(4) . . ?
C12 C13 C17 128.0(4) . . ?
N6 C14 C15 111.6(4) . . ?
N6 C14 C29 119.8(4) . . ?
C15 C14 C29 128.7(4) . . ?
C16 C15 C14 106.1(4) . . ?
C16 C15 H15 127 . . ?
C14 C15 H15 127 . . ?
N5 C16 C15 105.2(4) . . ?
N5 C16 C25 127.1(4) . . ?
C15 C16 C25 127.7(4) . . ?
C13 C17 C19 108.4(4) . . ?
C13 C17 C18 111.2(4) . . ?
C19 C17 C18 107.7(4) . . ?
C13 C17 C20 110.8(4) . . ?
C19 C17 C20 106.8(4) . . ?
C18 C17 C20 111.6(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C21 C24 109.4(4) . . ?
C11 C21 C22 110.7(4) . . ?
C24 C21 C22 110.3(5) . . ?
C11 C21 C23 107.4(4) . . ?
C24 C21 C23 109.6(5) . . ?
C22 C21 C23 109.3(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C25 C26 112.1(4) . . ?
C16 C25 C27 111.4(4) . . ?
C26 C25 C27 110.2(4) . . ?
C16 C25 C28 107.7(4) . . ?
C26 C25 C28 108.0(4) . . ?
C27 C25 C28 107.2(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 C29 C32 110.5(3) . . ?
C14 C29 C30 110.8(4) . . ?
C32 C29 C30 109.6(4) . . ?
C14 C29 C31 107.3(3) . . ?
C32 C29 C31 110.1(4) . . ?
C30 C29 C31 108.6(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 N5 111.0(3) . . ?
N3 C33 C34 106.8(3) . . ?
N5 C33 C34 114.8(3) . . ?
N3 C33 H33 108 . . ?
N5 C33 H33 108 . . ?
C34 C33 H33 108 . . ?
O1 C34 O2 128.2(4) . . ?
O1 C34 C33 118.0(4) . . ?
O2 C34 C33 113.8(4) . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.054 0.500 0.000 231 65 ' '
2 0.269 0.189 0.466 16 1 ' '
3 0.731 0.811 0.534 16 1 ' '
_platon_squeeze_details          
;
The unit cell contains 1 Pyridine and 2 Water molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. ;
;
# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 999392'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_CutBupy(2)i13390

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C84 H130 Cu N12 O4, 6(C H4 O)'
_chemical_formula_sum            'C90 H154 Cu N12 O10'
_chemical_formula_weight         1627.79

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7877(9)
_cell_length_b                   18.5432(12)
_cell_length_c                   17.9411(11)
_cell_angle_alpha                90
_cell_angle_beta                 114.444(4)
_cell_angle_gamma                90
_cell_volume                     4781.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    1310
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      18.24

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1774
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_absorpt_correction_T_min  0.8456
_exptl_absorpt_correction_T_max  0.9703

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.249
_diffrn_reflns_number            60281
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.417
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             9795
_reflns_number_gt                4319
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0856P)²+2.3708P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_number_reflns         9795
_refine_ls_number_parameters     542
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.2005
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.2225
_refine_ls_wR_factor_gt          0.1652
_refine_ls_goodness_of_fit_ref   1
_refine_ls_restrained_S_all      1
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.083

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0 1 0.5 0.0265(3) Uani 1 d . .
O1 O 0.1524(2) 0.99590(18) 0.62104(18) 0.0221(7) Uani 1 d . .
O2 O 0.1720(2) 0.92336(18) 0.7271(2) 0.0271(8) Uani 1 d . .
N1 N 0.3595(2) 0.9305(2) 0.7286(2) 0.0213(9) Uani 1 d . .
N2 N 0.3208(2) 0.8878(2) 0.6602(2) 0.0209(9) Uani 1 d . .
N3 N 0.3254(2) 1.0570(2) 0.7049(2) 0.0222(9) Uani 1 d . .
N4 N 0.3643(3) 1.0530(2) 0.6496(2) 0.0237(9) Uani 1 d . .
N5 N 0.0141(3) 1.1071(2) 0.4978(2) 0.0245(10) Uani 1 d . .
N6 N -0.0763(3) 1.0070(2) 0.5689(2) 0.0255(10) Uani 1 d . .
C1 C 0.3859(3) 0.8407(3) 0.6656(3) 0.0221(11) Uani 1 d . .
C2 C 0.4676(3) 0.8549(3) 0.7358(3) 0.0243(11) Uani 1 d . .
H2 H 0.5248 0.8295 0.7523 0.029 Uiso 1 calc . .
C3 C 0.4507(3) 0.9115(3) 0.7761(3) 0.0220(11) Uani 1 d . .
C4 C 0.3680(3) 0.7808(3) 0.6044(3) 0.0259(12) Uani 1 d . .
C5 C 0.4554(4) 0.7616(5) 0.5943(5) 0.095(3) Uani 1 d . .
H5A H 0.5013 0.7416 0.6457 0.143 Uiso 1 calc . .
H5B H 0.4809 0.805 0.58 0.143 Uiso 1 calc . .
H5C H 0.4409 0.7257 0.5506 0.143 Uiso 1 calc . .
C6 C 0.3344(6) 0.7148(4) 0.6354(4) 0.085(3) Uani 1 d . .
H6A H 0.386 0.695 0.6835 0.128 Uiso 1 calc . .
H6B H 0.3119 0.6782 0.5922 0.128 Uiso 1 calc . .
H6C H 0.2837 0.7289 0.6505 0.128 Uiso 1 calc . .
C7 C 0.2925(5) 0.7994(4) 0.5235(4) 0.082(3) Uani 1 d . .
H7A H 0.2794 0.7577 0.4868 0.123 Uiso 1 calc . .
H7B H 0.3121 0.8402 0.4998 0.123 Uiso 1 calc . .
H7C H 0.2362 0.8125 0.5307 0.123 Uiso 1 calc . .
C8 C 0.5127(3) 0.9438(3) 0.8581(3) 0.0255(12) Uani 1 d . .
C9 C 0.4737(3) 0.9253(3) 0.9209(3) 0.0312(13) Uani 1 d . .
H9A H 0.4131 0.9486 0.9053 0.047 Uiso 1 calc . .
H9B H 0.5167 0.9425 0.9751 0.047 Uiso 1 calc . .
H9C H 0.4665 0.8729 0.9226 0.047 Uiso 1 calc . .
C10 C 0.6100(3) 0.9077(3) 0.8880(3) 0.0329(13) Uani 1 d . .
H10A H 0.6511 0.9277 0.9413 0.049 Uiso 1 calc . .
H10B H 0.6366 0.917 0.8483 0.049 Uiso 1 calc . .
H10C H 0.6038 0.8556 0.8932 0.049 Uiso 1 calc . .
C11 C 0.5270(4) 1.0247(3) 0.8540(3) 0.0340(14) Uani 1 d . .
H11A H 0.4683 1.0498 0.8425 0.051 Uiso 1 calc . .
H11B H 0.5474 1.0349 0.8104 0.051 Uiso 1 calc . .
H11C H 0.5745 1.0413 0.9066 0.051 Uiso 1 calc . .
C12 C 0.3774(3) 1.1205(3) 0.6337(3) 0.0216(11) Uani 1 d . .
C13 C 0.3461(3) 1.1682(3) 0.6773(3) 0.0231(11) Uani 1 d . .
H13 H 0.3476 1.2194 0.6757 0.028 Uiso 1 calc . .
C14 C 0.3127(3) 1.1268(3) 0.7231(3) 0.0218(11) Uani 1 d . .
C15 C 0.4202(3) 1.1388(3) 0.5746(3) 0.0237(11) Uani 1 d . .
C16 C 0.4584(3) 1.0704(3) 0.5516(3) 0.0313(13) Uani 1 d . .
H16A H 0.5062 1.049 0.6011 0.047 Uiso 1 calc . .
H16B H 0.4858 1.0828 0.5133 0.047 Uiso 1 calc . .
H16C H 0.4077 1.0358 0.5259 0.047 Uiso 1 calc . .
C17 C 0.5000(3) 1.1921(3) 0.6146(3) 0.0346(13) Uani 1 d . .
H17A H 0.4764 1.2359 0.63 0.052 Uiso 1 calc . .
H17B H 0.5269 1.2044 0.5759 0.052 Uiso 1 calc . .
H17C H 0.5479 1.1702 0.6637 0.052 Uiso 1 calc . .
C18 C 0.3456(3) 1.1726(3) 0.4976(3) 0.0353(14) Uani 1 d . .
H18A H 0.2945 1.1383 0.4721 0.053 Uiso 1 calc . .
H18B H 0.3728 1.1845 0.4589 0.053 Uiso 1 calc . .
H18C H 0.3219 1.2166 0.5124 0.053 Uiso 1 calc . .
C19 C 0.2703(3) 1.1512(3) 0.7809(3) 0.0280(12) Uani 1 d . .
C20 C 0.3345(3) 1.1350(3) 0.8715(3) 0.0336(13) Uani 1 d . .
H20A H 0.3381 1.0827 0.8805 0.05 Uiso 1 calc . .
H20B H 0.3091 1.1579 0.9071 0.05 Uiso 1 calc . .
H20C H 0.3969 1.154 0.8843 0.05 Uiso 1 calc . .
C21 C 0.2573(4) 1.2338(3) 0.7720(3) 0.0356(14) Uani 1 d . .
H21A H 0.2307 1.2512 0.8093 0.053 Uiso 1 calc . .
H21B H 0.2152 1.2456 0.7155 0.053 Uiso 1 calc . .
H21C H 0.3177 1.2569 0.7856 0.053 Uiso 1 calc . .
C22 C 0.1749(3) 1.1177(3) 0.7611(3) 0.0331(13) Uani 1 d . .
H22A H 0.1823 1.0663 0.775 0.05 Uiso 1 calc . .
H22B H 0.1354 1.1233 0.7025 0.05 Uiso 1 calc . .
H22C H 0.1457 1.1419 0.793 0.05 Uiso 1 calc . .
C23 C 0.3034(3) 0.9896(3) 0.7350(3) 0.0218(11) Uani 1 d . .
H23 H 0.3165 0.9961 0.7941 0.026 Uiso 1 calc . .
C24 C 0.1993(3) 0.9677(3) 0.6883(3) 0.0226(11) Uani 1 d . .
C25 C -0.0580(3) 1.1512(3) 0.4565(3) 0.0258(12) Uani 1 d . .
H25 H -0.1189 1.1314 0.4338 0.031 Uiso 1 calc . .
C26 C -0.0477(3) 1.2230(3) 0.4459(3) 0.0230(11) Uani 1 d . .
H26 H -0.101 1.2514 0.4153 0.028 Uiso 1 calc . .
C27 C 0.0401(3) 1.2555(3) 0.4793(3) 0.0228(11) Uani 1 d . .
C28 C 0.1136(3) 1.2104(3) 0.5232(3) 0.0244(12) Uani 1 d . .
H28 H 0.1748 1.2296 0.5487 0.029 Uiso 1 calc . .
C29 C 0.0993(3) 1.1378(3) 0.5304(3) 0.0257(12) Uani 1 d . .
H29 H 0.1517 1.1082 0.5596 0.031 Uiso 1 calc . .
C30 C 0.0505(3) 1.3351(3) 0.4666(3) 0.0315(13) Uani 1 d . .
C31 C 0.1520(3) 1.3587(3) 0.5054(4) 0.0477(17) Uani 1 d . .
H31A H 0.1563 1.41 0.4943 0.071 Uiso 1 calc . .
H31B H 0.1877 1.3303 0.4823 0.071 Uiso 1 calc . .
H31C H 0.1774 1.3509 0.5647 0.071 Uiso 1 calc . .
C32 C 0.0117(4) 1.3496(3) 0.3741(4) 0.0451(16) Uani 1 d . .
H32A H -0.0539 1.3353 0.3483 0.068 Uiso 1 calc . .
H32B H 0.0471 1.3217 0.3503 0.068 Uiso 1 calc . .
H32C H 0.017 1.4011 0.3646 0.068 Uiso 1 calc . .
C33 C -0.0055(4) 1.3787(3) 0.5031(4) 0.0444(15) Uani 1 d . .
H33A H -0.0712 1.365 0.4761 0.067 Uiso 1 calc . .
H33B H 0.0011 1.4302 0.4947 0.067 Uiso 1 calc . .
H33C H 0.0179 1.3686 0.5619 0.067 Uiso 1 calc . .
C34 C -0.1666(3) 1.0258(3) 0.5405(3) 0.0250(12) Uani 1 d . .
H34 H -0.1981 1.0406 0.485 0.03 Uiso 1 calc . .
C35 C -0.2148(3) 1.0244(3) 0.5894(3) 0.0254(12) Uani 1 d . .
H35 H -0.2783 1.0387 0.5668 0.031 Uiso 1 calc . .
C36 C -0.1736(3) 1.0028(3) 0.6702(3) 0.0255(11) Uani 1 d . .
C37 C -0.0811(3) 0.9829(3) 0.6983(3) 0.0378(15) Uani 1 d . .
H37 H -0.0483 0.9673 0.7533 0.045 Uiso 1 calc . .
C38 C -0.0364(3) 0.9858(3) 0.6468(3) 0.0374(15) Uani 1 d . .
H38 H 0.0271 0.9716 0.6682 0.045 Uiso 1 calc . .
C39 C -0.2285(3) 1.0008(3) 0.7232(3) 0.0311(12) Uani 1 d . .
C40 C -0.3096(4) 0.9481(3) 0.6853(3) 0.0382(14) Uani 1 d . .
H40A H -0.2854 0.8995 0.6846 0.057 Uiso 1 calc . .
H40B H -0.3489 0.9631 0.6291 0.057 Uiso 1 calc . .
H40C H -0.3465 0.9477 0.7177 0.057 Uiso 1 calc . .
C41 C -0.2664(4) 1.0765(3) 0.7255(4) 0.0438(16) Uani 1 d . .
H41A H -0.3016 1.0758 0.7595 0.066 Uiso 1 calc . .
H41B H -0.3074 1.0915 0.6698 0.066 Uiso 1 calc . .
H41C H -0.2145 1.1105 0.7487 0.066 Uiso 1 calc . .
C42 C -0.1690(4) 0.9766(4) 0.8101(3) 0.0535(19) Uani 1 d . .
H42A H -0.2061 0.9779 0.8425 0.08 Uiso 1 calc . .
H42B H -0.1155 1.0091 0.8347 0.08 Uiso 1 calc . .
H42C H -0.1469 0.9274 0.8094 0.08 Uiso 1 calc . .
O3 O 0.1849(3) 0.7798(2) 0.7501(2) 0.0407(10) Uani 1 d . .
O4 O 0.2414(3) 0.9520(3) 0.8949(3) 0.0662(14) Uani 1 d . .
O5 O 0.0348(6) 0.7772(4) 0.7981(5) 0.128(3) Uani 1 d . .
C43 C 0.2764(4) 0.7768(3) 0.8142(3) 0.0441(15) Uani 1 d . .
H43A H 0.3219 0.79 0.7924 0.066 Uiso 1 calc . .
H43B H 0.2892 0.7278 0.8365 0.066 Uiso 1 calc . .
H43C H 0.281 0.8106 0.8577 0.066 Uiso 1 calc . .
C44 C 0.1787(6) 0.9339(4) 0.9278(5) 0.078(2) Uani 1 d . .
H44A H 0.2065 0.9437 0.9867 0.117 Uiso 1 calc . .
H44B H 0.1633 0.8825 0.9185 0.117 Uiso 1 calc . .
H44C H 0.1219 0.9626 0.9014 0.117 Uiso 1 calc . .
C45 C 0.0514(5) 0.7167(6) 0.8472(5) 0.098(3) Uani 1 d . .
H45A H 0.1114 0.7218 0.8944 0.146 Uiso 1 calc . .
H45B H 0.0528 0.6739 0.8157 0.146 Uiso 1 calc . .
H45C H 0.0019 0.7115 0.8663 0.146 Uiso 1 calc . .
H3 H 0.176(4) 0.8227(14) 0.733(3) 0.043 Uiso 1 d . .
H4 H 0.214(4) 0.938(4) 0.8435(18) 0.07 Uiso 1 d . .
H5 H 0.068(6) 0.786(5) 0.772(5) 0.136 Uiso 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Cu N5 2.000(4) 3_576 ?
Cu N5 2.000(4) . ?
Cu N6 2.055(4) 3_576 ?
Cu N6 2.055(4) . ?
O1 C24 1.240(5) . ?
O2 C24 1.263(6) . ?
N1 N2 1.373(5) . ?
N1 C3 1.381(6) . ?
N1 C23 1.444(6) . ?
N2 C1 1.322(6) . ?
N3 N4 1.368(5) . ?
N3 C14 1.370(6) . ?
N3 C23 1.460(6) . ?
N4 C12 1.320(6) . ?
N5 C25 1.347(6) . ?
N5 C29 1.351(6) . ?
N6 C38 1.333(6) . ?
N6 C34 1.347(6) . ?
C1 C2 1.406(6) . ?
C1 C4 1.504(7) . ?
C2 C3 1.362(7) . ?
C2 H2 0.95 . ?
C3 C8 1.513(7) . ?
C4 C7 1.489(7) . ?
C4 C5 1.507(8) . ?
C4 C6 1.527(8) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 C11 1.522(7) . ?
C8 C9 1.529(7) . ?
C8 C10 1.554(6) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.400(7) . ?
C12 C15 1.510(7) . ?
C13 C14 1.379(7) . ?
C13 H13 0.95 . ?
C14 C19 1.516(7) . ?
C15 C17 1.527(7) . ?
C15 C18 1.530(7) . ?
C15 C16 1.532(7) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C22 1.531(7) . ?
C19 C21 1.544(7) . ?
C19 C20 1.548(7) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 C24 1.558(6) . ?
C23 H23 1 . ?
C25 C26 1.365(7) . ?
C25 H25 0.95 . ?
C26 C27 1.398(6) . ?
C26 H26 0.95 . ?
C27 C28 1.382(6) . ?
C27 C30 1.513(7) . ?
C28 C29 1.380(7) . ?
C28 H28 0.95 . ?
C29 H29 0.95 . ?
C30 C31 1.523(7) . ?
C30 C33 1.530(7) . ?
C30 C32 1.537(8) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C35 1.379(7) . ?
C34 H34 0.95 . ?
C35 C36 1.381(7) . ?
C35 H35 0.95 . ?
C36 C37 1.383(7) . ?
C36 C39 1.530(7) . ?
C37 C38 1.375(7) . ?
C37 H37 0.95 . ?
C38 H38 0.95 . ?
C39 C42 1.517(7) . ?
C39 C40 1.528(7) . ?
C39 C41 1.533(8) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
O3 C43 1.428(6) . ?
O3 H3 0.847(19) . ?
O4 C44 1.388(7) . ?
O4 H4 0.88(2) . ?
O5 C45 1.383(10) . ?
O5 H5 0.85(2) . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?

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
N5 Cu N5 180 3_576 . ?
N5 Cu N6 92.71(16) 3_576 3_576 ?
N5 Cu N6 87.29(16) . 3_576 ?
N5 Cu N6 87.29(16) 3_576 . ?
N5 Cu N6 92.71(16) . . ?
N6 Cu N6 180.0(2) 3_576 . ?
N2 N1 C3 111.7(4) . . ?
N2 N1 C23 116.6(3) . . ?
C3 N1 C23 131.4(4) . . ?
C1 N2 N1 105.7(4) . . ?
N4 N3 C14 112.2(4) . . ?
N4 N3 C23 118.0(4) . . ?
C14 N3 C23 129.8(4) . . ?
C12 N4 N3 105.3(4) . . ?
C25 N5 C29 116.4(4) . . ?
C25 N5 Cu 122.5(3) . . ?
C29 N5 Cu 120.6(3) . . ?
C38 N6 C34 116.1(4) . . ?
C38 N6 Cu 118.2(3) . . ?
C34 N6 Cu 125.5(3) . . ?
N2 C1 C2 109.8(4) . . ?
N2 C1 C4 121.9(4) . . ?
C2 C1 C4 128.2(4) . . ?
C3 C2 C1 108.2(4) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
C2 C3 N1 104.6(4) . . ?
C2 C3 C8 129.1(4) . . ?
N1 C3 C8 126.1(4) . . ?
C7 C4 C1 111.9(4) . . ?
C7 C4 C5 110.0(6) . . ?
C1 C4 C5 110.9(4) . . ?
C7 C4 C6 106.4(6) . . ?
C1 C4 C6 108.3(4) . . ?
C5 C4 C6 109.2(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 C11 113.1(4) . . ?
C3 C8 C9 109.4(4) . . ?
C11 C8 C9 111.7(4) . . ?
C3 C8 C10 108.3(4) . . ?
C11 C8 C10 107.2(4) . . ?
C9 C8 C10 106.9(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C13 110.8(4) . . ?
N4 C12 C15 121.3(4) . . ?
C13 C12 C15 127.9(4) . . ?
C14 C13 C12 107.0(4) . . ?
C14 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
N3 C14 C13 104.7(4) . . ?
N3 C14 C19 126.5(4) . . ?
C13 C14 C19 128.8(5) . . ?
C12 C15 C17 109.7(4) . . ?
C12 C15 C18 109.0(4) . . ?
C17 C15 C18 109.6(4) . . ?
C12 C15 C16 110.1(4) . . ?
C17 C15 C16 108.8(4) . . ?
C18 C15 C16 109.7(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 C22 113.0(4) . . ?
C14 C19 C21 107.7(4) . . ?
C22 C19 C21 107.6(4) . . ?
C14 C19 C20 112.2(4) . . ?
C22 C19 C20 108.6(4) . . ?
C21 C19 C20 107.6(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 N3 111.9(4) . . ?
N1 C23 C24 107.8(4) . . ?
N3 C23 C24 112.6(4) . . ?
N1 C23 H23 108.2 . . ?
N3 C23 H23 108.2 . . ?
C24 C23 H23 108.2 . . ?
O1 C24 O2 127.5(4) . . ?
O1 C24 C23 119.0(4) . . ?
O2 C24 C23 113.4(4) . . ?
N5 C25 C26 123.2(4) . . ?
N5 C25 H25 118.4 . . ?
C26 C25 H25 118.4 . . ?
C25 C26 C27 120.9(4) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 115.7(4) . . ?
C28 C27 C30 123.9(4) . . ?
C26 C27 C30 120.4(4) . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
N5 C29 C28 122.9(5) . . ?
N5 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C27 C30 C31 111.8(4) . . ?
C27 C30 C33 109.4(4) . . ?
C31 C30 C33 109.8(5) . . ?
C27 C30 C32 108.3(4) . . ?
C31 C30 C32 108.5(5) . . ?
C33 C30 C32 109.1(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 C35 122.1(5) . . ?
N6 C34 H34 119 . . ?
C35 C34 H34 119 . . ?
C34 C35 C36 122.0(4) . . ?
C34 C35 H35 119 . . ?
C36 C35 H35 119 . . ?
C35 C36 C37 115.3(4) . . ?
C35 C36 C39 121.2(4) . . ?
C37 C36 C39 123.5(4) . . ?
C38 C37 C36 120.2(5) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
N6 C38 C37 124.4(4) . . ?
N6 C38 H38 117.8 . . ?
C37 C38 H38 117.8 . . ?
C42 C39 C40 108.5(5) . . ?
C42 C39 C36 112.1(4) . . ?
C40 C39 C36 108.9(4) . . ?
C42 C39 C41 109.0(5) . . ?
C40 C39 C41 109.5(4) . . ?
C36 C39 C41 108.8(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 O3 H3 107(4) . . ?
C44 O4 H4 104(5) . . ?
C45 O5 H5 121(7) . . ?
O3 C43 H43A 109.5 . . ?
O3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O4 C44 H44A 109.5 . . ?
O4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O5 C45 H45A 109.5 . . ?
O5 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O5 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 999395'
