# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               J.Mater.Chem.

_journal_coden_Cambridge         1145
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Prof. wei guo'
_publ_contact_author_email       guow@sxu.edu.cn

_publ_section_title              
;
A Cu(II)-based chemosensing ensemble bearing
rhodamine B fluorophore for fluorescence turn-on detection of cyanide
;
_publ_author_name                'Wei Guo'

# Attachment '- CCDC 798181.cif'

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 798181'
#TrackingRef '- CCDC 798181.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H35 N4 O4'
_chemical_formula_weight         575.67

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9420(18)
_cell_length_b                   13.149(3)
_cell_length_c                   14.670(3)
_cell_angle_alpha                68.23(3)
_cell_angle_beta                 84.59(3)
_cell_angle_gamma                75.23(3)
_cell_volume                     1548.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2869
_cell_measurement_theta_min      1.995
_cell_measurement_theta_max      27.692

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             610
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9838
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15814
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5421
_reflns_number_gt                2983
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5421
_refine_ls_number_parameters     463
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.028
_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
O1 O 1.23308(19) 0.95694(15) 0.01651(12) 0.0506(5) Uani 1 1 d . . .
O2 O 1.1688(2) 0.72659(16) 0.13323(14) 0.0614(6) Uani 1 1 d . . .
O3 O 1.0998(3) 0.6254(2) 0.02502(17) 0.0824(7) Uani 1 1 d . . .
H3 H 1.1565 0.6394 0.0573 0.124 Uiso 1 1 calc R . .
O4 O 0.9290(2) 0.92122(16) 0.44492(13) 0.0617(6) Uani 1 1 d . . .
N1 N 1.1030(2) 0.92203(18) 0.16518(14) 0.0426(6) Uani 1 1 d . . .
N2 N 0.9870(2) 0.88403(18) 0.13911(14) 0.0437(6) Uani 1 1 d . . .
N3 N 1.1275(4) 0.5270(2) 0.6014(2) 0.1008(11) Uani 1 1 d D . .
N4 N 0.6170(3) 1.2926(2) 0.31089(19) 0.0816(9) Uani 1 1 d D . .
C1 C 1.2203(3) 0.9538(2) 0.10227(18) 0.0408(6) Uani 1 1 d . . .
C2 C 1.3209(3) 0.9821(2) 0.15941(18) 0.0416(6) Uani 1 1 d . . .
C27 C 0.9691(3) 1.0270(2) 0.27263(18) 0.0418(6) Uani 1 1 d . . .
C3 C 1.4587(3) 1.0153(2) 0.1331(2) 0.0548(8) Uani 1 1 d . . .
H3A H 1.5008 1.0247 0.0709 0.066 Uiso 1 1 calc R . .
C4 C 1.5316(3) 1.0338(3) 0.2023(2) 0.0685(9) Uani 1 1 d . . .
H4A H 1.6254 1.0545 0.1870 0.082 Uiso 1 1 calc R . .
C5 C 1.4671(4) 1.0221(3) 0.2941(2) 0.0735(10) Uani 1 1 d . . .
H5A H 1.5189 1.0349 0.3394 0.088 Uiso 1 1 calc R . .
C6 C 1.3280(3) 0.9920(3) 0.3201(2) 0.0630(9) Uani 1 1 d . . .
H6A H 1.2839 0.9864 0.3812 0.076 Uiso 1 1 calc R . .
C7 C 1.2557(3) 0.9703(2) 0.25161(18) 0.0426(7) Uani 1 1 d . . .
C8 C 1.1041(3) 0.9341(2) 0.26291(17) 0.0401(6) Uani 1 1 d . . .
C9 C 1.0338(3) 0.7828(2) 0.12253(18) 0.0476(7) Uani 1 1 d . . .
C10 C 0.9097(3) 0.7469(2) 0.09092(18) 0.0487(7) Uani 1 1 d . . .
C11 C 0.9510(5) 0.6694(3) 0.0418(2) 0.0672(9) Uani 1 1 d . . .
C12 C 0.8337(6) 0.6375(3) 0.0091(3) 0.0920(13) Uani 1 1 d . . .
H12A H 0.8590 0.5898 -0.0265 0.110 Uiso 1 1 calc R . .
C13 C 0.6822(6) 0.6768(4) 0.0297(3) 0.1012(14) Uani 1 1 d . . .
H13A H 0.6054 0.6545 0.0085 0.121 Uiso 1 1 calc R . .
C14 C 0.6413(4) 0.7482(3) 0.0809(3) 0.0840(11) Uani 1 1 d . . .
H14A H 0.5380 0.7728 0.0954 0.101 Uiso 1 1 calc R . .
C15 C 0.7549(4) 0.7838(2) 0.1109(2) 0.0630(9) Uani 1 1 d . . .
H15A H 0.7268 0.8330 0.1449 0.076 Uiso 1 1 calc R . .
C16 C 1.1063(3) 0.8250(2) 0.34897(17) 0.0400(6) Uani 1 1 d . . .
C17 C 1.1986(3) 0.7212(2) 0.35181(19) 0.0502(7) Uani 1 1 d . A .
H17A H 1.2572 0.7176 0.2968 0.060 Uiso 1 1 calc R . .
C18 C 1.2070(3) 0.6228(3) 0.4332(2) 0.0565(8) Uani 1 1 d . . .
H18A H 1.2695 0.5554 0.4309 0.068 Uiso 1 1 calc R A .
C19 C 1.1225(3) 0.6230(3) 0.5194(2) 0.0620(8) Uani 1 1 d . A .
C20 C 1.0317(3) 0.7276(3) 0.5175(2) 0.0619(8) Uani 1 1 d . . .
H20A H 0.9752 0.7322 0.5730 0.074 Uiso 1 1 calc R A .
C21 C 1.0239(3) 0.8250(2) 0.43431(19) 0.0464(7) Uani 1 1 d . A .
C22 C 0.8947(3) 1.0176(2) 0.36195(18) 0.0432(7) Uani 1 1 d . B .
C23 C 0.7801(3) 1.1042(2) 0.3753(2) 0.0497(7) Uani 1 1 d . . .
H23A H 0.7349 1.0943 0.4368 0.060 Uiso 1 1 calc R B .
C24 C 0.7319(3) 1.2056(3) 0.2980(2) 0.0573(8) Uani 1 1 d . B .
C25 C 0.8053(4) 1.2168(3) 0.2067(2) 0.0686(9) Uani 1 1 d . . .
H25A H 0.7752 1.2833 0.1531 0.082 Uiso 1 1 calc R B .
C26 C 0.9210(3) 1.1301(3) 0.1958(2) 0.0594(8) Uani 1 1 d . B .
H26A H 0.9690 1.1406 0.1351 0.071 Uiso 1 1 calc R . .
C28 C 1.203(3) 0.4166(16) 0.594(3) 0.080(4) Uani 0.423(7) 1 d PDU A 1
H28A H 1.2047 0.4255 0.5251 0.096 Uiso 0.423(7) 1 calc PR A 1
H28B H 1.1389 0.3646 0.6278 0.096 Uiso 0.423(7) 1 calc PR A 1
C29 C 1.365(2) 0.3619(13) 0.6329(15) 0.074(4) Uani 0.423(7) 1 d PDU A 1
H29A H 1.3976 0.2887 0.6280 0.111 Uiso 0.423(7) 1 calc PR A 1
H29B H 1.3678 0.3545 0.7004 0.111 Uiso 0.423(7) 1 calc PR A 1
H29C H 1.4339 0.4077 0.5952 0.111 Uiso 0.423(7) 1 calc PR A 1
C30' C 0.9940(11) 0.5241(7) 0.6715(6) 0.071(3) Uani 0.423(7) 1 d PDU A 1
H30A H 0.9790 0.4483 0.7031 0.085 Uiso 0.423(7) 1 calc PR A 1
H30B H 0.8991 0.5738 0.6385 0.085 Uiso 0.423(7) 1 calc PR A 1
C31' C 1.0448(14) 0.5658(9) 0.7456(7) 0.096(3) Uani 0.423(7) 1 d PDU A 1
H31A H 0.9656 0.5681 0.7942 0.144 Uiso 0.423(7) 1 calc PR A 1
H31B H 1.0616 0.6400 0.7121 0.144 Uiso 0.423(7) 1 calc PR A 1
H31C H 1.1390 0.5154 0.7768 0.144 Uiso 0.423(7) 1 calc PR A 1
C28' C 1.205(2) 0.4110(12) 0.606(2) 0.084(3) Uani 0.577(7) 1 d PDU A 2
H28C H 1.1948 0.4030 0.5436 0.101 Uiso 0.577(7) 1 calc PR A 2
H28D H 1.1609 0.3556 0.6572 0.101 Uiso 0.577(7) 1 calc PR A 2
C29' C 1.3711(19) 0.3965(11) 0.6268(13) 0.105(4) Uani 0.577(7) 1 d PDU A 2
H29D H 1.4296 0.3243 0.6268 0.157 Uiso 0.577(7) 1 calc PR A 2
H29E H 1.3795 0.4010 0.6899 0.157 Uiso 0.577(7) 1 calc PR A 2
H29F H 1.4110 0.4550 0.5773 0.157 Uiso 0.577(7) 1 calc PR A 2
C30 C 1.0907(7) 0.5361(6) 0.7016(4) 0.070(2) Uani 0.577(7) 1 d PDU A 2
H30C H 1.1087 0.6054 0.7025 0.084 Uiso 0.577(7) 1 calc PR A 2
H30D H 1.1537 0.4727 0.7521 0.084 Uiso 0.577(7) 1 calc PR A 2
C31 C 0.9199(7) 0.5354(6) 0.7172(6) 0.090(2) Uani 0.577(7) 1 d PDU A 2
H31D H 0.8876 0.5409 0.7798 0.135 Uiso 0.577(7) 1 calc PR A 2
H31E H 0.9046 0.4665 0.7153 0.135 Uiso 0.577(7) 1 calc PR A 2
H31F H 0.8600 0.5983 0.6662 0.135 Uiso 0.577(7) 1 calc PR A 2
C32 C 0.5680(6) 1.4041(4) 0.2301(4) 0.0875(18) Uani 0.726(7) 1 d PDU B 3
H32A H 0.6563 1.4265 0.1915 0.105 Uiso 0.726(7) 1 calc PR B 3
H32B H 0.5161 1.4619 0.2561 0.105 Uiso 0.726(7) 1 calc PR B 3
C33 C 0.4582(8) 1.3848(7) 0.1688(5) 0.124(2) Uani 0.726(7) 1 d PDU B 3
H33A H 0.4221 1.4532 0.1141 0.186 Uiso 0.726(7) 1 calc PR B 3
H33B H 0.3718 1.3630 0.2083 0.186 Uiso 0.726(7) 1 calc PR B 3
H33C H 0.5113 1.3262 0.1451 0.186 Uiso 0.726(7) 1 calc PR B 3
C34 C 0.5410(14) 1.2812(14) 0.4062(6) 0.077(3) Uani 0.726(7) 1 d PDU B 3
H34A H 0.4884 1.3564 0.4037 0.093 Uiso 0.726(7) 1 calc PR B 3
H34B H 0.6220 1.2530 0.4551 0.093 Uiso 0.726(7) 1 calc PR B 3
C35 C 0.4250(14) 1.2075(8) 0.4443(9) 0.095(3) Uani 0.726(7) 1 d PDU B 3
H35A H 0.3864 1.2098 0.5071 0.143 Uiso 0.726(7) 1 calc PR B 3
H35B H 0.4749 1.1313 0.4510 0.143 Uiso 0.726(7) 1 calc PR B 3
H35C H 0.3405 1.2353 0.3989 0.143 Uiso 0.726(7) 1 calc PR B 3
C32' C 0.4972(17) 1.3432(11) 0.2306(10) 0.102(4) Uani 0.274(7) 1 d PDU B 4
H32C H 0.3966 1.3375 0.2603 0.122 Uiso 0.274(7) 1 calc PR B 4
H32D H 0.5186 1.2987 0.1888 0.122 Uiso 0.274(7) 1 calc PR B 4
C33' C 0.489(2) 1.4664(12) 0.1664(13) 0.114(5) Uani 0.274(7) 1 d PDU B 4
H33D H 0.4096 1.4919 0.1178 0.172 Uiso 0.274(7) 1 calc PR B 4
H33E H 0.5868 1.4729 0.1344 0.172 Uiso 0.274(7) 1 calc PR B 4
H33F H 0.4658 1.5118 0.2066 0.172 Uiso 0.274(7) 1 calc PR B 4
C34' C 0.570(4) 1.291(4) 0.4104(15) 0.073(4) Uani 0.274(7) 1 d PDU B 4
H34D H 0.5455 1.3668 0.4126 0.087 Uiso 0.274(7) 1 calc PR B 4
H34C H 0.6502 1.2430 0.4583 0.087 Uiso 0.274(7) 1 calc PR B 4
C35' C 0.426(4) 1.244(2) 0.426(2) 0.081(5) Uani 0.274(7) 1 d PDU B 4
H35D H 0.3867 1.2349 0.4914 0.122 Uiso 0.274(7) 1 calc PR B 4
H35E H 0.4534 1.1716 0.4190 0.122 Uiso 0.274(7) 1 calc PR B 4
H35F H 0.3487 1.2944 0.3790 0.122 Uiso 0.274(7) 1 calc PR B 4

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0560(12) 0.0617(13) 0.0343(10) -0.0185(9) 0.0045(9) -0.0141(10)
O2 0.0586(13) 0.0548(13) 0.0667(14) -0.0244(11) -0.0050(11) -0.0008(11)
O3 0.120(2) 0.0637(15) 0.0715(16) -0.0391(13) 0.0087(15) -0.0159(16)
O4 0.0833(14) 0.0478(13) 0.0397(11) -0.0125(10) 0.0158(10) -0.0017(11)
N1 0.0448(13) 0.0539(15) 0.0353(12) -0.0184(11) 0.0033(10) -0.0201(11)
N2 0.0505(13) 0.0447(14) 0.0455(13) -0.0225(11) 0.0054(10) -0.0202(11)
N3 0.147(3) 0.0440(18) 0.0672(19) -0.0013(15) 0.0516(19) 0.0051(18)
N4 0.0844(19) 0.068(2) 0.0603(18) -0.0139(15) 0.0016(15) 0.0231(16)
C1 0.0438(16) 0.0391(16) 0.0357(15) -0.0120(13) 0.0005(13) -0.0058(13)
C2 0.0378(15) 0.0509(17) 0.0373(15) -0.0161(13) 0.0025(12) -0.0133(13)
C27 0.0418(15) 0.0454(17) 0.0408(15) -0.0167(14) 0.0030(12) -0.0140(13)
C3 0.0473(17) 0.068(2) 0.0539(18) -0.0262(16) 0.0103(14) -0.0199(16)
C4 0.0509(19) 0.096(3) 0.076(2) -0.039(2) 0.0099(17) -0.0380(19)
C5 0.069(2) 0.109(3) 0.071(2) -0.047(2) 0.0023(18) -0.046(2)
C6 0.064(2) 0.097(3) 0.0475(17) -0.0379(17) 0.0098(15) -0.0394(19)
C7 0.0421(15) 0.0493(18) 0.0394(15) -0.0178(13) 0.0033(12) -0.0142(13)
C8 0.0408(15) 0.0522(18) 0.0314(14) -0.0178(13) 0.0039(12) -0.0150(13)
C9 0.0594(19) 0.0429(18) 0.0383(15) -0.0112(13) -0.0007(14) -0.0135(15)
C10 0.072(2) 0.0341(16) 0.0427(16) -0.0105(13) -0.0102(14) -0.0179(15)
C11 0.109(3) 0.046(2) 0.0503(19) -0.0165(16) -0.0074(19) -0.024(2)
C12 0.154(4) 0.062(3) 0.076(3) -0.027(2) -0.029(3) -0.040(3)
C13 0.130(4) 0.079(3) 0.108(3) -0.025(3) -0.045(3) -0.044(3)
C14 0.084(2) 0.068(2) 0.103(3) -0.018(2) -0.028(2) -0.032(2)
C15 0.069(2) 0.0461(19) 0.073(2) -0.0139(16) -0.0142(17) -0.0186(17)
C16 0.0389(15) 0.0452(17) 0.0350(14) -0.0132(13) 0.0035(12) -0.0117(13)
C17 0.0483(16) 0.058(2) 0.0380(16) -0.0155(15) 0.0055(13) -0.0061(14)
C18 0.0591(19) 0.054(2) 0.0494(18) -0.0197(16) 0.0049(14) -0.0018(15)
C19 0.069(2) 0.047(2) 0.0535(19) -0.0078(16) 0.0122(16) -0.0066(16)
C20 0.074(2) 0.054(2) 0.0429(17) -0.0091(16) 0.0194(15) -0.0097(17)
C21 0.0514(17) 0.0412(17) 0.0439(16) -0.0151(14) 0.0066(13) -0.0091(14)
C22 0.0493(16) 0.0433(17) 0.0372(15) -0.0138(14) 0.0029(13) -0.0138(14)
C23 0.0542(17) 0.0537(19) 0.0424(16) -0.0213(15) 0.0064(13) -0.0112(15)
C24 0.0548(18) 0.054(2) 0.0565(19) -0.0187(17) 0.0018(15) -0.0039(15)
C25 0.071(2) 0.057(2) 0.054(2) -0.0053(16) 0.0035(16) 0.0027(17)
C26 0.064(2) 0.059(2) 0.0398(16) -0.0074(16) 0.0078(14) -0.0063(17)
C28 0.084(5) 0.065(5) 0.074(7) -0.010(5) 0.012(5) -0.016(5)
C29 0.083(6) 0.064(6) 0.071(5) -0.025(5) 0.012(5) -0.012(5)
C30' 0.072(5) 0.055(4) 0.072(5) -0.010(4) 0.011(4) -0.016(4)
C31' 0.100(6) 0.084(6) 0.081(6) -0.012(5) -0.001(5) -0.010(5)
C28' 0.086(4) 0.075(5) 0.069(6) -0.011(4) 0.011(4) -0.006(4)
C29' 0.113(5) 0.090(7) 0.105(5) -0.017(5) -0.009(4) -0.039(5)
C30 0.076(4) 0.055(4) 0.060(4) -0.008(3) 0.010(3) -0.008(3)
C31 0.079(4) 0.081(4) 0.082(5) -0.008(4) 0.013(4) -0.008(4)
C32 0.094(4) 0.078(4) 0.089(4) -0.040(3) -0.021(3) 0.003(3)
C33 0.115(4) 0.136(6) 0.113(5) -0.045(4) -0.031(4) -0.005(4)
C34 0.077(5) 0.070(4) 0.085(3) -0.040(3) 0.010(3) -0.003(4)
C35 0.080(4) 0.102(6) 0.095(5) -0.038(5) 0.018(4) -0.007(4)
C32' 0.098(6) 0.099(7) 0.094(6) -0.032(6) -0.005(6) 0.000(5)
C33' 0.116(7) 0.101(8) 0.113(7) -0.025(6) -0.031(6) -0.012(6)
C34' 0.076(7) 0.068(6) 0.082(6) -0.041(5) 0.001(5) -0.011(6)
C35' 0.084(8) 0.075(8) 0.086(8) -0.038(6) 0.011(6) -0.013(7)

_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
O1 C1 1.239(3) . ?
O2 C9 1.234(3) . ?
O3 C11 1.348(4) . ?
O3 H3 0.8200 . ?
O4 C22 1.382(3) . ?
O4 C21 1.385(3) . ?
N1 C1 1.371(3) . ?
N1 N2 1.398(3) . ?
N1 C8 1.501(3) . ?
N2 C9 1.394(3) . ?
N3 C19 1.378(4) . ?
N3 C28 1.478(9) . ?
N3 C28' 1.487(8) . ?
N3 C30' 1.498(8) . ?
N3 C30 1.517(6) . ?
N4 C24 1.387(4) . ?
N4 C34 1.468(6) . ?
N4 C34' 1.475(10) . ?
N4 C32 1.492(5) . ?
N4 C32' 1.507(9) . ?
C1 C2 1.482(3) . ?
C2 C3 1.384(3) . ?
C2 C7 1.391(3) . ?
C27 C22 1.390(3) . ?
C27 C26 1.397(4) . ?
C27 C8 1.521(3) . ?
C3 C4 1.379(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.384(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.378(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.392(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.523(3) . ?
C8 C16 1.516(3) . ?
C9 C10 1.482(4) . ?
C10 C15 1.387(4) . ?
C10 C11 1.413(4) . ?
C11 C12 1.405(5) . ?
C12 C13 1.370(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.370(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.386(4) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.391(3) . ?
C16 C21 1.391(3) . ?
C17 C18 1.389(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.411(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.399(4) . ?
C20 C21 1.395(4) . ?
C20 H20A 0.9300 . ?
C22 C23 1.385(4) . ?
C23 C24 1.388(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.409(4) . ?
C25 C26 1.377(4) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C28 C29 1.504(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30' C31' 1.533(7) . ?
C30' H30A 0.9700 . ?
C30' H30B 0.9700 . ?
C31' H31A 0.9600 . ?
C31' H31B 0.9600 . ?
C31' H31C 0.9600 . ?
C28' C29' 1.495(9) . ?
C28' H28C 0.9700 . ?
C28' H28D 0.9700 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30 C31 1.525(6) . ?
C30 H30C 0.9700 . ?
C30 H30D 0.9700 . ?
C31 H31D 0.9600 . ?
C31 H31E 0.9600 . ?
C31 H31F 0.9600 . ?
C32 C33 1.516(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.526(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C32' C33' 1.529(10) . ?
C32' H32C 0.9700 . ?
C32' H32D 0.9700 . ?
C33' H33D 0.9600 . ?
C33' H33E 0.9600 . ?
C33' H33F 0.9600 . ?
C34' C35' 1.536(10) . ?
C34' H34D 0.9700 . ?
C34' H34C 0.9700 . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?

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
C11 O3 H3 109.5 . . ?
C22 O4 C21 117.9(2) . . ?
C1 N1 N2 122.3(2) . . ?
C1 N1 C8 115.8(2) . . ?
N2 N1 C8 121.96(18) . . ?
C9 N2 N1 116.4(2) . . ?
C19 N3 C28 118.6(16) . . ?
C19 N3 C28' 124.5(12) . . ?
C28 N3 C28' 6(3) . . ?
C19 N3 C30' 118.5(4) . . ?
C28 N3 C30' 114.2(16) . . ?
C28' N3 C30' 110.3(12) . . ?
C19 N3 C30 120.0(4) . . ?
C28 N3 C30 119.8(16) . . ?
C28' N3 C30 113.6(11) . . ?
C30' N3 C30 41.9(4) . . ?
C24 N4 C34 121.6(7) . . ?
C24 N4 C34' 120.5(19) . . ?
C34 N4 C34' 13.4(15) . . ?
C24 N4 C32 122.0(3) . . ?
C34 N4 C32 116.3(7) . . ?
C34' N4 C32 115(2) . . ?
C24 N4 C32' 112.4(7) . . ?
C34 N4 C32' 109.8(9) . . ?
C34' N4 C32' 119.2(17) . . ?
C32 N4 C32' 44.6(6) . . ?
O1 C1 N1 125.2(2) . . ?
O1 C1 C2 129.8(2) . . ?
N1 C1 C2 105.1(2) . . ?
C3 C2 C7 121.3(2) . . ?
C3 C2 C1 129.8(2) . . ?
C7 C2 C1 108.9(2) . . ?
C22 C27 C26 115.8(3) . . ?
C22 C27 C8 121.3(2) . . ?
C26 C27 C8 122.6(2) . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 H3A 121.1 . . ?
C2 C3 H3A 121.1 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C7 117.7(3) . . ?
C5 C6 H6A 121.1 . . ?
C7 C6 H6A 121.1 . . ?
C2 C7 C6 120.5(2) . . ?
C2 C7 C8 111.7(2) . . ?
C6 C7 C8 127.8(2) . . ?
N1 C8 C16 113.1(2) . . ?
N1 C8 C27 111.5(2) . . ?
C16 C8 C27 110.2(2) . . ?
N1 C8 C7 98.40(18) . . ?
C16 C8 C7 112.5(2) . . ?
C27 C8 C7 110.6(2) . . ?
O2 C9 N2 122.7(2) . . ?
O2 C9 C10 122.0(3) . . ?
N2 C9 C10 115.2(3) . . ?
C15 C10 C11 118.9(3) . . ?
C15 C10 C9 122.3(3) . . ?
C11 C10 C9 118.8(3) . . ?
O3 C11 C12 118.9(3) . . ?
O3 C11 C10 121.9(3) . . ?
C12 C11 C10 119.2(4) . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C12 C13 C14 121.3(4) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C14 C15 C10 121.0(3) . . ?
C14 C15 H15A 119.5 . . ?
C10 C15 H15A 119.5 . . ?
C17 C16 C21 115.6(2) . . ?
C17 C16 C8 123.2(2) . . ?
C21 C16 C8 120.9(2) . . ?
C18 C17 C16 122.9(3) . . ?
C18 C17 H17A 118.5 . . ?
C16 C17 H17A 118.5 . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
N3 C19 C20 121.0(3) . . ?
N3 C19 C18 122.9(3) . . ?
C20 C19 C18 116.1(3) . . ?
C21 C20 C19 121.5(3) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
O4 C21 C16 123.3(2) . . ?
O4 C21 C20 114.1(2) . . ?
C16 C21 C20 122.6(3) . . ?
O4 C22 C23 114.4(2) . . ?
O4 C22 C27 122.9(2) . . ?
C23 C22 C27 122.8(2) . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
N4 C24 C23 121.1(3) . . ?
N4 C24 C25 121.6(3) . . ?
C23 C24 C25 117.3(3) . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C25 C26 C27 122.5(3) . . ?
C25 C26 H26A 118.7 . . ?
C27 C26 H26A 118.7 . . ?
N3 C28 C29 118.0(14) . . ?
N3 C28 H28A 107.8 . . ?
C29 C28 H28A 107.8 . . ?
N3 C28 H28B 107.8 . . ?
C29 C28 H28B 107.8 . . ?
H28A C28 H28B 107.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30' C31' 102.5(8) . . ?
N3 C30' H30A 111.3 . . ?
C31' C30' H30A 111.3 . . ?
N3 C30' H30B 111.3 . . ?
C31' C30' H30B 111.3 . . ?
H30A C30' H30B 109.2 . . ?
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 . . ?
N3 C28' C29' 105.1(12) . . ?
N3 C28' H28C 110.7 . . ?
C29' C28' H28C 110.7 . . ?
N3 C28' H28D 110.7 . . ?
C29' C28' H28D 110.7 . . ?
H28C C28' H28D 108.8 . . ?
C28' C29' H29D 109.5 . . ?
C28' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
N3 C30 C31 104.4(6) . . ?
N3 C30 H30C 110.9 . . ?
C31 C30 H30C 110.9 . . ?
N3 C30 H30D 110.9 . . ?
C31 C30 H30D 110.9 . . ?
H30C C30 H30D 108.9 . . ?
C30 C31 H31D 109.5 . . ?
C30 C31 H31E 109.5 . . ?
H31D C31 H31E 109.5 . . ?
C30 C31 H31F 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
N4 C32 C33 104.2(5) . . ?
N4 C32 H32A 110.9 . . ?
C33 C32 H32A 110.9 . . ?
N4 C32 H32B 110.9 . . ?
C33 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C35 120.4(8) . . ?
N4 C34 H34A 107.2 . . ?
C35 C34 H34A 107.2 . . ?
N4 C34 H34B 107.2 . . ?
C35 C34 H34B 107.2 . . ?
H34A C34 H34B 106.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C32' C33' 115.0(12) . . ?
N4 C32' H32C 108.5 . . ?
C33' C32' H32C 108.5 . . ?
N4 C32' H32D 108.5 . . ?
C33' C32' H32D 108.5 . . ?
H32C C32' H32D 107.5 . . ?
C32' C33' H33D 109.5 . . ?
C32' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C32' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
N4 C34' C35' 101(2) . . ?
N4 C34' H34D 111.6 . . ?
C35' C34' H34D 111.6 . . ?
N4 C34' H34C 111.6 . . ?
C35' C34' H34C 111.6 . . ?
H34D C34' H34C 109.4 . . ?
C34' C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C34' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C9 65.2(3) . . . . ?
C8 N1 N2 C9 -116.8(2) . . . . ?
N2 N1 C1 O1 3.1(4) . . . . ?
C8 N1 C1 O1 -175.0(2) . . . . ?
N2 N1 C1 C2 -177.1(2) . . . . ?
C8 N1 C1 C2 4.8(3) . . . . ?
O1 C1 C2 C3 -2.8(5) . . . . ?
N1 C1 C2 C3 177.5(3) . . . . ?
O1 C1 C2 C7 177.4(3) . . . . ?
N1 C1 C2 C7 -2.4(3) . . . . ?
C7 C2 C3 C4 1.5(4) . . . . ?
C1 C2 C3 C4 -178.4(3) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C5 C6 C7 1.9(5) . . . . ?
C3 C2 C7 C6 0.1(4) . . . . ?
C1 C2 C7 C6 -180.0(3) . . . . ?
C3 C2 C7 C8 179.5(2) . . . . ?
C1 C2 C7 C8 -0.6(3) . . . . ?
C5 C6 C7 C2 -1.8(4) . . . . ?
C5 C6 C7 C8 179.0(3) . . . . ?
C1 N1 C8 C16 -123.9(2) . . . . ?
N2 N1 C8 C16 58.0(3) . . . . ?
C1 N1 C8 C27 111.3(2) . . . . ?
N2 N1 C8 C27 -66.9(3) . . . . ?
C1 N1 C8 C7 -4.9(3) . . . . ?
N2 N1 C8 C7 177.0(2) . . . . ?
C22 C27 C8 N1 144.5(2) . . . . ?
C26 C27 C8 N1 -41.2(3) . . . . ?
C22 C27 C8 C16 18.0(3) . . . . ?
C26 C27 C8 C16 -167.7(2) . . . . ?
C22 C27 C8 C7 -107.1(3) . . . . ?
C26 C27 C8 C7 67.2(3) . . . . ?
C2 C7 C8 N1 3.1(3) . . . . ?
C6 C7 C8 N1 -177.7(3) . . . . ?
C2 C7 C8 C16 122.5(2) . . . . ?
C6 C7 C8 C16 -58.2(4) . . . . ?
C2 C7 C8 C27 -113.7(2) . . . . ?
C6 C7 C8 C27 65.5(3) . . . . ?
N1 N2 C9 O2 2.5(3) . . . . ?
N1 N2 C9 C10 -177.52(19) . . . . ?
O2 C9 C10 C15 156.8(3) . . . . ?
N2 C9 C10 C15 -23.2(4) . . . . ?
O2 C9 C10 C11 -20.9(4) . . . . ?
N2 C9 C10 C11 159.1(2) . . . . ?
C15 C10 C11 O3 -176.2(3) . . . . ?
C9 C10 C11 O3 1.5(4) . . . . ?
C15 C10 C11 C12 4.1(4) . . . . ?
C9 C10 C11 C12 -178.2(3) . . . . ?
O3 C11 C12 C13 176.7(3) . . . . ?
C10 C11 C12 C13 -3.6(5) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
C12 C13 C14 C15 1.4(6) . . . . ?
C13 C14 C15 C10 -0.8(5) . . . . ?
C11 C10 C15 C14 -1.9(4) . . . . ?
C9 C10 C15 C14 -179.6(3) . . . . ?
N1 C8 C16 C17 42.7(3) . . . . ?
C27 C8 C16 C17 168.2(2) . . . . ?
C7 C8 C16 C17 -67.8(3) . . . . ?
N1 C8 C16 C21 -142.7(2) . . . . ?
C27 C8 C16 C21 -17.2(3) . . . . ?
C7 C8 C16 C21 106.8(3) . . . . ?
C21 C16 C17 C18 1.2(4) . . . . ?
C8 C16 C17 C18 176.0(2) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
C28 N3 C19 C20 169.7(10) . . . . ?
C28' N3 C19 C20 172.3(9) . . . . ?
C30' N3 C19 C20 23.8(6) . . . . ?
C30 N3 C19 C20 -24.5(5) . . . . ?
C28 N3 C19 C18 -10.3(11) . . . . ?
C28' N3 C19 C18 -7.7(10) . . . . ?
C30' N3 C19 C18 -156.2(5) . . . . ?
C30 N3 C19 C18 155.5(4) . . . . ?
C17 C18 C19 N3 179.7(3) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
N3 C19 C20 C21 -179.0(3) . . . . ?
C18 C19 C20 C21 1.0(4) . . . . ?
C22 O4 C21 C16 11.1(4) . . . . ?
C22 O4 C21 C20 -169.8(2) . . . . ?
C17 C16 C21 O4 178.7(2) . . . . ?
C8 C16 C21 O4 3.7(4) . . . . ?
C17 C16 C21 C20 -0.4(4) . . . . ?
C8 C16 C21 C20 -175.4(2) . . . . ?
C19 C20 C21 O4 -179.9(3) . . . . ?
C19 C20 C21 C16 -0.7(5) . . . . ?
C21 O4 C22 C23 169.9(2) . . . . ?
C21 O4 C22 C27 -10.3(4) . . . . ?
C26 C27 C22 O4 -179.9(2) . . . . ?
C8 C27 C22 O4 -5.3(4) . . . . ?
C26 C27 C22 C23 -0.2(4) . . . . ?
C8 C27 C22 C23 174.5(2) . . . . ?
O4 C22 C23 C24 -179.1(2) . . . . ?
C27 C22 C23 C24 1.1(4) . . . . ?
C34 N4 C24 C23 -0.2(6) . . . . ?
C34' N4 C24 C23 15.4(15) . . . . ?
C32 N4 C24 C23 177.3(3) . . . . ?
C32' N4 C24 C23 -133.3(7) . . . . ?
C34 N4 C24 C25 -179.7(5) . . . . ?
C34' N4 C24 C25 -164.1(15) . . . . ?
C32 N4 C24 C25 -2.2(5) . . . . ?
C32' N4 C24 C25 47.2(7) . . . . ?
C22 C23 C24 N4 179.8(3) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
N4 C24 C25 C26 178.9(3) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C24 C25 C26 C27 1.6(5) . . . . ?
C22 C27 C26 C25 -1.2(4) . . . . ?
C8 C27 C26 C25 -175.8(3) . . . . ?
C19 N3 C28 C29 101(3) . . . . ?
C28' N3 C28 C29 -60(15) . . . . ?
C30' N3 C28 C29 -112(3) . . . . ?
C30 N3 C28 C29 -65(3) . . . . ?
C19 N3 C30' C31' -92.2(7) . . . . ?
C28 N3 C30' C31' 120.5(13) . . . . ?
C28' N3 C30' C31' 115.2(10) . . . . ?
C30 N3 C30' C31' 12.0(6) . . . . ?
C19 N3 C28' C29' 84.2(17) . . . . ?
C28 N3 C28' C29' 105(18) . . . . ?
C30' N3 C28' C29' -125.1(16) . . . . ?
C30 N3 C28' C29' -79.9(19) . . . . ?
C19 N3 C30 C31 95.4(6) . . . . ?
C28 N3 C30 C31 -99.0(13) . . . . ?
C28' N3 C30 C31 -99.7(10) . . . . ?
C30' N3 C30 C31 -5.2(6) . . . . ?
C24 N4 C32 C33 80.9(5) . . . . ?
C34 N4 C32 C33 -101.4(6) . . . . ?
C34' N4 C32 C33 -116.3(14) . . . . ?
C32' N4 C32 C33 -9.4(11) . . . . ?
C24 N4 C34 C35 -73.3(13) . . . . ?
C34' N4 C34 C35 -163(12) . . . . ?
C32 N4 C34 C35 109.0(13) . . . . ?
C32' N4 C34 C35 60.8(15) . . . . ?
C24 N4 C32' C33' -115.5(13) . . . . ?
C34 N4 C32' C33' 105.9(15) . . . . ?
C34' N4 C32' C33' 95(2) . . . . ?
C32 N4 C32' C33' -2.0(10) . . . . ?
C24 N4 C34' C35' -98(2) . . . . ?
C34 N4 C34' C35' 1(9) . . . . ?
C32 N4 C34' C35' 99(3) . . . . ?
C32' N4 C34' C35' 49(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.051

# Attachment '- CCDC 845820.cif'

data_guowei_1
_database_code_depnum_ccdc_archive 'CCDC 845820'
#TrackingRef '- CCDC 845820.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H80 Cl4 Cu4 N12 O8'
_chemical_formula_weight         1709.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           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                   12.2737(19)
_cell_length_b                   24.368(4)
_cell_length_c                   12.7780(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.816(2)
_cell_angle_gamma                90.00
_cell_volume                     3765.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_T_max  0.7781
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39971
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.05
_reflns_number_total             6666
_reflns_number_gt                5036
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+5.8464P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6666
_refine_ls_number_parameters     484
_refine_ls_number_restraints     295
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1480
_refine_ls_goodness_of_fit_ref   1.296
_refine_ls_restrained_S_all      1.426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.97108(6) 0.02987(3) 0.89513(5) 0.0348(2) Uani 1 1 d U . .
Cu2 Cu 1.06454(6) 0.17034(3) 0.68653(5) 0.0360(2) Uani 1 1 d . . .
Cl1 Cl 0.92233(14) 0.20815(7) 0.58119(14) 0.0571(4) Uani 1 1 d . . .
Cl2 Cl 1.20452(15) 0.20950(7) 0.62501(14) 0.0598(5) Uani 1 1 d . . .
N1 N 0.5020(5) -0.1774(2) 0.5871(5) 0.0542(7) Uani 1 1 d U . .
N2 N 0.5215(4) 0.1894(2) 0.8157(4) 0.0521(6) Uani 1 1 d U . .
N3 N 1.0000(4) 0.10132(17) 0.7319(3) 0.0335(6) Uani 1 1 d U . .
N4 N 1.0317(4) 0.09346(17) 0.8420(3) 0.0339(6) Uani 1 1 d U . .
N5 N 0.8127(6) 0.0810(3) 0.9537(6) 0.0904(14) Uani 1 1 d U . .
O1 O 0.5251(3) 0.00891(15) 0.6858(3) 0.0420(9) Uani 1 1 d . . .
O2 O 0.9031(3) 0.02273(14) 0.7460(3) 0.0356(9) Uani 1 1 d . . .
O4 O 1.1362(3) 0.16931(15) 0.8347(3) 0.0431(10) Uani 1 1 d . . .
C1 C 0.5718(5) 0.0601(2) 0.6904(5) 0.0396(6) Uani 1 1 d U . .
C2 C 0.5238(5) 0.0977(2) 0.7471(5) 0.0421(6) Uani 1 1 d U . .
H2 H 0.4639 0.0877 0.7789 0.051 Uiso 1 1 calc R . .
C3 C 0.5655(5) 0.1519(2) 0.7575(5) 0.0454(6) Uani 1 1 d U . .
C4 C 0.6546(5) 0.1644(2) 0.7035(5) 0.0429(6) Uani 1 1 d U . .
H4 H 0.6820 0.2000 0.7065 0.051 Uiso 1 1 calc R . .
C5 C 0.7011(5) 0.1262(2) 0.6478(5) 0.0404(6) Uani 1 1 d U . .
H5 H 0.7598 0.1363 0.6145 0.049 Uiso 1 1 calc R . .
C6 C 0.6625(5) 0.0710(2) 0.6391(4) 0.0386(6) Uani 1 1 d U . .
C7 C 0.7049(5) 0.0294(2) 0.5814(4) 0.0375(5) Uani 1 1 d U . .
C8 C 0.6543(5) -0.0228(2) 0.5757(5) 0.0393(6) Uani 1 1 d U . .
C9 C 0.5654(5) -0.0323(2) 0.6300(5) 0.0409(6) Uani 1 1 d U . .
C10 C 0.5137(5) -0.0819(2) 0.6339(5) 0.0441(7) Uani 1 1 d U . .
H10 H 0.4571 -0.0857 0.6734 0.053 Uiso 1 1 calc R . .
C11 C 0.5462(5) -0.1270(2) 0.5784(5) 0.0474(6) Uani 1 1 d U . .
C12 C 0.6327(5) -0.1180(2) 0.5187(5) 0.0440(7) Uani 1 1 d U . .
H12 H 0.6538 -0.1465 0.4781 0.053 Uiso 1 1 calc R . .
C13 C 0.6849(5) -0.0691(2) 0.5196(5) 0.0412(6) Uani 1 1 d U . .
H13 H 0.7431 -0.0656 0.4821 0.049 Uiso 1 1 calc R . .
C14 C 0.7973(5) 0.0404(2) 0.5231(4) 0.0364(5) Uani 1 1 d U . .
C15 C 0.7782(5) 0.0326(2) 0.4134(4) 0.0382(6) Uani 1 1 d U . .
H15 H 0.7100 0.0192 0.3803 0.046 Uiso 1 1 calc R . .
C16 C 0.8587(5) 0.0444(2) 0.3526(5) 0.0393(6) Uani 1 1 d U . .
H16 H 0.8446 0.0389 0.2795 0.047 Uiso 1 1 calc R . .
C17 C 0.9600(5) 0.0643(2) 0.4019(4) 0.0389(6) Uani 1 1 d U . .
H17 H 1.0140 0.0729 0.3616 0.047 Uiso 1 1 calc R . .
C18 C 0.9812(5) 0.0714(2) 0.5100(4) 0.0371(6) Uani 1 1 d U . .
H18 H 1.0499 0.0846 0.5421 0.045 Uiso 1 1 calc R . .
C19 C 0.9023(5) 0.0593(2) 0.5726(4) 0.0352(5) Uani 1 1 d U . .
C20 C 0.9346(5) 0.0617(2) 0.6894(4) 0.0335(6) Uani 1 1 d U . .
C21 C 1.1018(5) 0.1298(2) 0.8884(4) 0.0350(6) Uani 1 1 d U . .
C22 C 1.1398(5) 0.1276(2) 1.0040(4) 0.0365(6) Uani 1 1 d U . .
C23 C 1.2071(5) 0.1711(2) 1.0483(4) 0.0382(7) Uani 1 1 d U . .
H23 H 1.2254 0.1985 1.0036 0.046 Uiso 1 1 calc R . .
C24 C 1.2468(5) 0.1749(2) 1.1544(4) 0.0403(7) Uani 1 1 d U . .
H24 H 1.2920 0.2040 1.1817 0.048 Uiso 1 1 calc R . .
C25 C 1.2179(5) 0.1342(2) 1.2205(5) 0.0409(7) Uani 1 1 d U . .
H25 H 1.2420 0.1368 1.2934 0.049 Uiso 1 1 calc R . .
C26 C 1.1550(5) 0.0906(2) 1.1805(4) 0.0397(7) Uani 1 1 d U . .
H26 H 1.1385 0.0635 1.2266 0.048 Uiso 1 1 calc R . .
C27 C 1.1144(5) 0.0853(2) 1.0715(4) 0.0376(7) Uani 1 1 d U . .
C28 C 0.4327(6) -0.1902(3) 0.6764(6) 0.0584(8) Uani 1 1 d U . .
H28A H 0.4462 -0.2277 0.7009 0.070 Uiso 1 1 calc R . .
H28B H 0.4547 -0.1658 0.7362 0.070 Uiso 1 1 calc R . .
C29 C 0.3153(6) -0.1828(3) 0.6341(6) 0.0674(13) Uani 1 1 d U . .
H29A H 0.3011 -0.1448 0.6167 0.101 Uiso 1 1 calc R . .
H29B H 0.2722 -0.1939 0.6864 0.101 Uiso 1 1 calc R . .
H29C H 0.2955 -0.2047 0.5713 0.101 Uiso 1 1 calc R . .
C30 C 0.5243(6) -0.2237(3) 0.5221(6) 0.0567(8) Uani 1 1 d U . .
H30A H 0.5453 -0.2102 0.4570 0.068 Uiso 1 1 calc R . .
H30B H 0.4576 -0.2454 0.5034 0.068 Uiso 1 1 calc R . .
C31 C 0.6156(6) -0.2592(3) 0.5803(6) 0.0640(12) Uani 1 1 d U . .
H31A H 0.6841 -0.2394 0.5896 0.096 Uiso 1 1 calc R . .
H31B H 0.6221 -0.2919 0.5397 0.096 Uiso 1 1 calc R . .
H31C H 0.5987 -0.2691 0.6485 0.096 Uiso 1 1 calc R . .
C32 C 0.4319(6) 0.1752(3) 0.8737(5) 0.0555(8) Uani 1 1 d U . .
H32A H 0.3819 0.1494 0.8323 0.067 Uiso 1 1 calc R . .
H32B H 0.3902 0.2080 0.8842 0.067 Uiso 1 1 calc R . .
C33 C 0.4778(6) 0.1503(3) 0.9793(6) 0.0657(12) Uani 1 1 d U . .
H33A H 0.5137 0.1163 0.9687 0.099 Uiso 1 1 calc R . .
H33B H 0.4187 0.1437 1.0182 0.099 Uiso 1 1 calc R . .
H33C H 0.5302 0.1751 1.0187 0.099 Uiso 1 1 calc R . .
C34 C 0.5619(6) 0.2461(3) 0.8353(6) 0.0560(8) Uani 1 1 d U . .
H34A H 0.5653 0.2550 0.9098 0.067 Uiso 1 1 calc R . .
H34B H 0.6361 0.2490 0.8191 0.067 Uiso 1 1 calc R . .
C35 C 0.4891(6) 0.2858(3) 0.7699(6) 0.0666(12) Uani 1 1 d U . .
H35A H 0.4919 0.2796 0.6962 0.100 Uiso 1 1 calc R . .
H35B H 0.5136 0.3225 0.7889 0.100 Uiso 1 1 calc R . .
H35C H 0.4146 0.2812 0.7819 0.100 Uiso 1 1 calc R . .
C36 C 0.7696(8) 0.1356(4) 1.1124(8) 0.0967(17) Uani 1 1 d U . .
H36A H 0.7214 0.1138 1.1473 0.145 Uiso 1 1 calc R . .
H36B H 0.7335 0.1694 1.0888 0.145 Uiso 1 1 calc R . .
H36C H 0.8364 0.1433 1.1610 0.145 Uiso 1 1 calc R . .
C37 C 0.7953(8) 0.1064(4) 1.0237(8) 0.0907(14) Uani 1 1 d U . .
C39 C 0.6333(9) 0.9797(5) 0.9290(8) 0.118(2) Uani 1 1 d U . .
H39A H 0.6406 0.9419 0.9104 0.178 Uiso 1 1 calc R . .
H39B H 0.6845 1.0015 0.8979 0.178 Uiso 1 1 calc R . .
H39C H 0.5592 0.9919 0.9029 0.178 Uiso 1 1 calc R . .
C38 C 0.6559(10) 0.9853(6) 1.0401(10) 0.121(2) Uani 1 1 d U . .
N6 N 0.6743(8) 0.9896(5) 1.1306(8) 0.127(2) Uani 1 1 d U . .
O3 O 1.0566(3) 0.04012(14) 1.0364(3) 0.0393(9) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0456(4) 0.0297(4) 0.0286(4) 0.0064(3) 0.0051(3) -0.0076(3)
Cu2 0.0469(4) 0.0293(4) 0.0325(4) 0.0074(3) 0.0088(3) -0.0056(3)
Cl1 0.0556(10) 0.0466(9) 0.0658(11) 0.0234(8) 0.0009(8) -0.0002(7)
Cl2 0.0599(10) 0.0671(11) 0.0573(10) 0.0134(8) 0.0236(8) -0.0132(8)
N1 0.0559(13) 0.0414(12) 0.0653(14) -0.0075(12) 0.0102(12) -0.0018(11)
N2 0.0536(13) 0.0454(13) 0.0596(14) -0.0113(11) 0.0164(12) 0.0014(11)
N3 0.0421(12) 0.0284(11) 0.0309(11) 0.0044(10) 0.0088(10) -0.0014(10)
N4 0.0426(12) 0.0289(11) 0.0308(12) 0.0050(10) 0.0081(10) -0.0023(10)
N5 0.096(3) 0.084(3) 0.096(3) -0.007(3) 0.030(3) 0.003(3)
O1 0.042(2) 0.033(2) 0.056(3) -0.0103(18) 0.0215(19) -0.0042(17)
O2 0.045(2) 0.032(2) 0.0289(19) 0.0042(15) 0.0053(16) -0.0105(16)
O4 0.057(3) 0.035(2) 0.036(2) 0.0100(17) 0.0037(18) -0.0178(18)
C1 0.0421(12) 0.0345(12) 0.0439(13) -0.0052(11) 0.0122(11) -0.0003(11)
C2 0.0441(13) 0.0369(12) 0.0473(13) -0.0069(11) 0.0135(11) 0.0000(11)
C3 0.0473(12) 0.0394(11) 0.0514(12) -0.0085(10) 0.0140(11) 0.0008(10)
C4 0.0453(13) 0.0368(12) 0.0482(13) -0.0066(11) 0.0131(11) 0.0001(11)
C5 0.0433(12) 0.0349(12) 0.0448(13) -0.0048(11) 0.0125(11) 0.0000(11)
C6 0.0420(11) 0.0335(10) 0.0419(11) -0.0039(10) 0.0116(10) 0.0004(10)
C7 0.0421(10) 0.0323(10) 0.0392(10) -0.0025(9) 0.0106(9) 0.0014(9)
C8 0.0429(11) 0.0331(10) 0.0428(11) -0.0044(10) 0.0095(10) 0.0013(10)
C9 0.0435(12) 0.0338(12) 0.0459(13) -0.0056(11) 0.0095(11) 0.0007(11)
C10 0.0460(13) 0.0358(12) 0.0508(13) -0.0061(11) 0.0096(12) -0.0004(11)
C11 0.0494(12) 0.0373(11) 0.0555(13) -0.0067(11) 0.0090(11) -0.0005(10)
C12 0.0469(13) 0.0355(12) 0.0499(13) -0.0062(11) 0.0090(12) 0.0009(11)
C13 0.0445(12) 0.0343(12) 0.0454(13) -0.0052(11) 0.0092(11) 0.0016(11)
C14 0.0436(10) 0.0312(10) 0.0360(10) 0.0002(9) 0.0112(9) 0.0021(9)
C15 0.0464(12) 0.0334(12) 0.0362(12) 0.0005(11) 0.0113(11) 0.0029(11)
C16 0.0485(13) 0.0348(12) 0.0364(13) 0.0013(11) 0.0126(11) 0.0034(11)
C17 0.0482(13) 0.0339(13) 0.0368(13) 0.0021(11) 0.0136(12) 0.0027(11)
C18 0.0457(13) 0.0317(12) 0.0359(12) 0.0023(11) 0.0127(11) 0.0019(11)
C19 0.0434(11) 0.0296(10) 0.0342(10) 0.0023(9) 0.0115(9) 0.0014(9)
C20 0.0417(12) 0.0283(11) 0.0320(11) 0.0036(10) 0.0103(10) 0.0002(10)
C21 0.0435(13) 0.0297(12) 0.0319(12) 0.0045(10) 0.0072(11) -0.0024(11)
C22 0.0454(13) 0.0309(11) 0.0330(11) 0.0040(10) 0.0063(10) -0.0023(10)
C23 0.0471(14) 0.0320(13) 0.0347(13) 0.0039(11) 0.0050(12) -0.0031(11)
C24 0.0495(15) 0.0340(13) 0.0361(13) 0.0027(12) 0.0033(12) -0.0034(12)
C25 0.0505(15) 0.0348(13) 0.0359(13) 0.0029(12) 0.0032(12) -0.0030(12)
C26 0.0494(15) 0.0337(13) 0.0350(13) 0.0036(12) 0.0048(12) -0.0028(12)
C27 0.0468(14) 0.0319(13) 0.0336(13) 0.0037(11) 0.0060(12) -0.0025(11)
C28 0.0600(16) 0.0446(15) 0.0702(17) -0.0062(14) 0.0096(15) -0.0026(14)
C29 0.068(2) 0.054(2) 0.079(3) -0.006(2) 0.010(2) -0.002(2)
C30 0.0584(16) 0.0431(15) 0.0681(17) -0.0081(14) 0.0097(14) -0.0011(14)
C31 0.065(2) 0.050(2) 0.076(2) -0.006(2) 0.011(2) 0.004(2)
C32 0.0574(16) 0.0492(15) 0.0627(16) -0.0117(14) 0.0181(14) 0.0026(14)
C33 0.069(2) 0.061(2) 0.070(2) -0.010(2) 0.020(2) 0.004(2)
C34 0.0571(16) 0.0487(15) 0.0644(16) -0.0122(14) 0.0161(14) 0.0005(14)
C35 0.067(2) 0.056(2) 0.077(2) -0.009(2) 0.015(2) 0.000(2)
C36 0.105(3) 0.088(4) 0.100(4) -0.008(3) 0.026(3) 0.002(3)
C37 0.097(3) 0.084(3) 0.095(3) -0.007(3) 0.029(3) 0.002(3)
C39 0.102(5) 0.159(6) 0.094(5) 0.001(5) 0.018(5) -0.019(4)
C38 0.105(4) 0.163(6) 0.097(4) 0.002(5) 0.018(5) -0.022(4)
N6 0.110(5) 0.168(6) 0.102(5) 0.001(5) 0.017(5) -0.025(4)
O3 0.060(3) 0.029(2) 0.0275(19) 0.0063(15) 0.0033(17) -0.0139(18)

_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 N4 1.894(4) . ?
Cu1 O3 1.943(4) . ?
Cu1 O2 1.954(4) . ?
Cu1 O3 1.972(3) 3_757 ?
Cu1 N5 2.527(8) . ?
Cu1 Cu1 3.0261(13) 3_757 ?
Cu2 O4 1.948(4) . ?
Cu2 N3 1.987(4) . ?
Cu2 Cl1 2.2150(17) . ?
Cu2 Cl2 2.2228(17) . ?
N1 C11 1.354(8) . ?
N1 C30 1.454(8) . ?
N1 C28 1.565(9) . ?
N2 C3 1.348(7) . ?
N2 C32 1.468(8) . ?
N2 C34 1.476(8) . ?
N3 C20 1.313(7) . ?
N3 N4 1.408(6) . ?
N4 C21 1.305(7) . ?
N5 C37 1.137(10) . ?
O1 C1 1.370(7) . ?
O1 C9 1.371(6) . ?
O2 C20 1.291(6) . ?
O4 C21 1.293(6) . ?
C1 C2 1.362(8) . ?
C1 C6 1.410(8) . ?
C2 C3 1.415(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.422(8) . ?
C4 C5 1.355(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.424(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.406(7) . ?
C7 C8 1.412(8) . ?
C7 C14 1.483(8) . ?
C8 C9 1.409(8) . ?
C8 C13 1.420(7) . ?
C9 C10 1.371(8) . ?
C10 C11 1.402(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.426(8) . ?
C12 C13 1.353(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.393(8) . ?
C14 C19 1.414(8) . ?
C15 C16 1.388(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.388(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.478(7) . ?
C21 C22 1.473(7) . ?
C22 C23 1.402(8) . ?
C22 C27 1.413(7) . ?
C23 C24 1.363(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.362(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.403(8) . ?
C26 H26 0.9300 . ?
C27 O3 1.346(6) . ?
C28 C29 1.462(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.509(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.499(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.475(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.418(12) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C39 C38 1.406(14) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C38 N6 1.144(13) . ?
O3 Cu1 1.972(3) 3_757 ?

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
N4 Cu1 O3 92.59(17) . . ?
N4 Cu1 O2 81.47(17) . . ?
O3 Cu1 O2 172.26(16) . . ?
N4 Cu1 O3 166.95(18) . 3_757 ?
O3 Cu1 O3 78.78(16) . 3_757 ?
O2 Cu1 O3 106.17(14) . 3_757 ?
N4 Cu1 N5 94.1(2) . . ?
O3 Cu1 N5 89.0(2) . . ?
O2 Cu1 N5 96.3(2) . . ?
O3 Cu1 N5 95.5(2) 3_757 . ?
N4 Cu1 Cu1 131.60(14) . 3_757 ?
O3 Cu1 Cu1 39.74(10) . 3_757 ?
O2 Cu1 Cu1 144.87(11) . 3_757 ?
O3 Cu1 Cu1 39.05(10) 3_757 3_757 ?
N5 Cu1 Cu1 92.94(18) . 3_757 ?
O4 Cu2 N3 80.90(16) . . ?
O4 Cu2 Cl1 140.79(14) . . ?
N3 Cu2 Cl1 102.54(14) . . ?
O4 Cu2 Cl2 95.81(12) . . ?
N3 Cu2 Cl2 146.84(14) . . ?
Cl1 Cu2 Cl2 100.55(7) . . ?
C11 N1 C30 122.6(6) . . ?
C11 N1 C28 121.1(5) . . ?
C30 N1 C28 116.1(5) . . ?
C3 N2 C32 121.7(5) . . ?
C3 N2 C34 125.0(5) . . ?
C32 N2 C34 113.1(5) . . ?
C20 N3 N4 111.0(4) . . ?
C20 N3 Cu2 138.5(4) . . ?
N4 N3 Cu2 110.5(3) . . ?
C21 N4 N3 114.2(4) . . ?
C21 N4 Cu1 131.4(4) . . ?
N3 N4 Cu1 114.3(3) . . ?
C37 N5 Cu1 139.3(8) . . ?
C1 O1 C9 120.2(4) . . ?
C20 O2 Cu1 111.2(3) . . ?
C21 O4 Cu2 113.0(3) . . ?
C2 C1 O1 114.8(5) . . ?
C2 C1 C6 124.6(5) . . ?
O1 C1 C6 120.6(5) . . ?
C1 C2 C3 119.7(6) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
N2 C3 C2 120.8(6) . . ?
N2 C3 C4 122.4(5) . . ?
C2 C3 C4 116.8(5) . . ?
C5 C4 C3 122.4(5) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C1 120.0(5) . . ?
C7 C6 C5 125.1(5) . . ?
C1 C6 C5 114.9(5) . . ?
C6 C7 C8 118.6(5) . . ?
C6 C7 C14 121.1(5) . . ?
C8 C7 C14 120.3(5) . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 C13 114.4(5) . . ?
C7 C8 C13 126.1(5) . . ?
C10 C9 O1 114.6(5) . . ?
C10 C9 C8 124.4(5) . . ?
O1 C9 C8 121.0(5) . . ?
C9 C10 C11 120.0(6) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
N1 C11 C10 121.0(6) . . ?
N1 C11 C12 121.9(5) . . ?
C10 C11 C12 116.9(5) . . ?
C13 C12 C11 121.7(6) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C8 122.6(6) . . ?
C12 C13 H13 118.7 . . ?
C8 C13 H13 118.7 . . ?
C15 C14 C19 118.6(5) . . ?
C15 C14 C7 117.9(5) . . ?
C19 C14 C7 123.4(5) . . ?
C16 C15 C14 121.4(5) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 119.2(5) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.5(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 118.9(5) . . ?
C18 C19 C20 118.7(5) . . ?
C14 C19 C20 122.1(5) . . ?
O2 C20 N3 122.0(5) . . ?
O2 C20 C19 118.9(5) . . ?
N3 C20 C19 119.0(5) . . ?
O4 C21 N4 121.0(5) . . ?
O4 C21 C22 118.8(5) . . ?
N4 C21 C22 120.2(5) . . ?
C23 C22 C27 118.8(5) . . ?
C23 C22 C21 116.2(5) . . ?
C27 C22 C21 125.0(5) . . ?
C24 C23 C22 122.6(5) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C23 C24 C25 118.2(5) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C26 C25 C24 121.1(5) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 121.8(5) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
O3 C27 C26 118.9(5) . . ?
O3 C27 C22 123.6(5) . . ?
C26 C27 C22 117.5(5) . . ?
C29 C28 N1 109.2(6) . . ?
C29 C28 H28A 109.8 . . ?
N1 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
N1 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 C31 111.2(6) . . ?
N1 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
N1 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
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 . . ?
N2 C32 C33 110.5(6) . . ?
N2 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N2 111.4(6) . . ?
C35 C34 H34A 109.4 . . ?
N2 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
N2 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 C36 176.7(11) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N6 C38 C39 179.7(16) . . ?
C27 O3 Cu1 125.8(3) . . ?
C27 O3 Cu1 132.9(3) . 3_757 ?
Cu1 O3 Cu1 101.22(16) . 3_757 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.003
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.095