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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_qinxiuying-2017-209
_database_code_depnum_ccdc_archive 'CCDC 1571872'
_audit_update_record             
;
2017-08-31 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H22 Br Cu N3 O4), 2(C H4 O), H2 O'
_chemical_formula_sum            'C60 H54 Br2 Cu2 N6 O11'
_chemical_formula_weight         1321.99

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.2337(18)
_cell_length_b                   11.6733(18)
_cell_length_c                   22.478(4)
_cell_angle_alpha                98.836(3)
_cell_angle_beta                 102.274(3)
_cell_angle_gamma                93.903(3)
_cell_volume                     2830.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.47

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_T_max  0.573
_exptl_absorpt_process_details   ?


_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29493
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         25.35
_reflns_number_total             10347
_reflns_number_gt                7287
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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)+(0.0789P)²+4.0026P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10347
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1593
_refine_ls_wR_factor_gt          0.1433
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Br1 Br 0.00980(7) 0.86999(5) 0.15316(4) 0.0777(3) Uani 1 1 d . . .
Br2 Br -0.49055(5) 0.37670(6) 0.17721(3) 0.0645(2) Uani 1 1 d . . .
Cu1 Cu 0.02964(5) 0.24292(4) 0.16496(3) 0.03014(16) Uani 1 1 d . . .
Cu2 Cu 0.14996(5) 0.53066(5) 0.35593(3) 0.03095(16) Uani 1 1 d . . .
O1 O 0.3028(3) 0.5614(3) 0.22769(17) 0.0453(9) Uani 1 1 d . . .
O2 O 0.1303(3) 0.3896(3) 0.19227(15) 0.0358(8) Uani 1 1 d . . .
O3 O -0.0922(3) 0.1057(3) 0.15054(17) 0.0413(8) Uani 1 1 d . . .
O4 O -0.2879(3) 0.0408(3) 0.11093(17) 0.0460(9) Uani 1 1 d . . .
O5 O -0.1120(3) 0.2014(3) 0.29839(16) 0.0434(9) Uani 1 1 d . . .
O6 O 0.0260(3) 0.3999(3) 0.32645(14) 0.0345(7) Uani 1 1 d . . .
O7 O 0.2733(3) 0.6673(3) 0.37490(16) 0.0413(8) Uani 1 1 d . . .
O8 O 0.2969(3) 0.8585(3) 0.3803(2) 0.0562(10) Uani 1 1 d . . .
O9 O 0.5351(4) 0.8800(5) 0.3735(2) 0.0854(15) Uani 1 1 d . . .
H9A H 0.4641 0.8619 0.3749 0.128 Uiso 1 1 calc R . .
O1W O 0.6959(6) 0.8013(6) 0.2950(3) 0.0994(18) Uani 1 1 d G . .
H1WA H 0.6443 0.8269 0.3152 0.149 Uiso 1 1 d G . .
H1WB H 0.6844 0.8260 0.2608 0.149 Uiso 1 1 d G . .
O10 O 0.6763(6) 0.8596(5) 0.1741(3) 0.0978(17) Uani 1 1 d . . .
H10 H 0.7502 0.8555 0.1843 0.147 Uiso 1 1 calc R . .
N1 N -0.1108(3) 0.3124(3) 0.12458(16) 0.0272(8) Uani 1 1 d . . .
N2 N 0.1459(4) 0.1760(4) 0.0961(2) 0.0445(11) Uani 1 1 d . . .
N3 N 0.1555(3) 0.1612(3) 0.2172(2) 0.0356(10) Uani 1 1 d . . .
N4 N 0.0380(3) 0.6417(3) 0.32794(17) 0.0302(9) Uani 1 1 d . . .
N5 N 0.1802(4) 0.5210(4) 0.45768(18) 0.0382(10) Uani 1 1 d . . .
N6 N 0.2893(3) 0.4255(3) 0.36874(18) 0.0325(9) Uani 1 1 d . . .
C1 C 0.4018(5) 0.6510(5) 0.2464(3) 0.0550(15) Uani 1 1 d . . .
H1A H 0.4143 0.6831 0.2111 0.082 Uiso 1 1 calc R . .
H1B H 0.4748 0.6193 0.2645 0.082 Uiso 1 1 calc R . .
H1C H 0.3833 0.7113 0.2762 0.082 Uiso 1 1 calc R . .
C2 C 0.1904(4) 0.5885(4) 0.2005(2) 0.0314(10) Uani 1 1 d . . .
C3 C 0.1648(5) 0.6978(4) 0.1910(2) 0.0389(12) Uani 1 1 d . . .
H3 H 0.2261 0.7598 0.2033 0.047 Uiso 1 1 calc R . .
C4 C 0.0454(5) 0.7160(4) 0.1626(2) 0.0445(13) Uani 1 1 d . . .
C5 C -0.0449(5) 0.6276(4) 0.1437(2) 0.0371(12) Uani 1 1 d . . .
H5 H -0.1235 0.6418 0.1253 0.045 Uiso 1 1 calc R . .
C6 C -0.0199(4) 0.5126(4) 0.1519(2) 0.0283(10) Uani 1 1 d . . .
C7 C 0.0979(4) 0.4901(3) 0.18146(19) 0.0257(9) Uani 1 1 d . . .
C8 C -0.1195(4) 0.4224(4) 0.12747(19) 0.0282(10) Uani 1 1 d . . .
H8 H -0.1963 0.4453 0.1126 0.034 Uiso 1 1 calc R . .
C9 C -0.2181(4) 0.2289(4) 0.0953(2) 0.0309(10) Uani 1 1 d . . .
H9 H -0.2915 0.2605 0.1054 0.037 Uiso 1 1 calc R . .
C10 C -0.1997(5) 0.1156(4) 0.1215(2) 0.0357(11) Uani 1 1 d . . .
C11 C -0.2345(6) 0.2031(5) 0.0246(2) 0.0522(15) Uani 1 1 d . . .
H11A H -0.1621 0.1711 0.0149 0.063 Uiso 1 1 calc R . .
H11B H -0.3037 0.1446 0.0071 0.063 Uiso 1 1 calc R . .
C12 C -0.2553(6) 0.3099(5) -0.0053(3) 0.0557(16) Uani 1 1 d . . .
C13 C -0.3664(7) 0.3524(8) -0.0149(4) 0.102(3) Uani 1 1 d . . .
H13 H -0.4321 0.3134 -0.0045 0.122 Uiso 1 1 calc R . .
C14 C -0.3829(9) 0.4540(9) -0.0401(6) 0.132(4) Uani 1 1 d . . .
H14 H -0.4591 0.4824 -0.0467 0.159 Uiso 1 1 calc R . .
C15 C -0.2866(9) 0.5108(7) -0.0550(4) 0.090(3) Uani 1 1 d . . .
H15 H -0.2975 0.5773 -0.0728 0.108 Uiso 1 1 calc R . .
C16 C -0.1771(8) 0.4719(7) -0.0443(3) 0.074(2) Uani 1 1 d . . .
H16 H -0.1109 0.5129 -0.0531 0.089 Uiso 1 1 calc R . .
C17 C -0.1611(7) 0.3715(6) -0.0205(3) 0.0623(17) Uani 1 1 d . . .
H17 H -0.0843 0.3444 -0.0144 0.075 Uiso 1 1 calc R . .
C18 C 0.1425(6) 0.1847(5) 0.0375(3) 0.0605(16) Uani 1 1 d . . .
H18 H 0.0770 0.2174 0.0160 0.073 Uiso 1 1 calc R . .
C19 C 0.2320(8) 0.1474(6) 0.0064(3) 0.075(2) Uani 1 1 d . . .
H19 H 0.2253 0.1542 -0.0348 0.090 Uiso 1 1 calc R . .
C20 C 0.3275(7) 0.1015(6) 0.0372(4) 0.071(2) Uani 1 1 d . . .
H20 H 0.3895 0.0795 0.0176 0.085 Uiso 1 1 calc R . .
C21 C 0.3353(5) 0.0862(5) 0.0991(3) 0.0548(16) Uani 1 1 d . . .
C22 C 0.2416(5) 0.1269(4) 0.1271(3) 0.0418(13) Uani 1 1 d . . .
C23 C 0.2431(4) 0.1152(4) 0.1902(3) 0.0400(12) Uani 1 1 d . . .
C24 C 0.3335(5) 0.0549(4) 0.2217(3) 0.0513(15) Uani 1 1 d . . .
C25 C 0.4279(6) 0.0143(6) 0.1918(4) 0.073(2) Uani 1 1 d . . .
H25 H 0.4889 -0.0245 0.2126 0.088 Uiso 1 1 calc R . .
C26 C 0.4290(6) 0.0319(6) 0.1342(4) 0.076(2) Uani 1 1 d . . .
H26 H 0.4930 0.0077 0.1167 0.092 Uiso 1 1 calc R . .
C27 C 0.3261(6) 0.0385(5) 0.2814(3) 0.0648(19) Uani 1 1 d . . .
H27 H 0.3828 -0.0028 0.3035 0.078 Uiso 1 1 calc R . .
C28 C 0.2371(6) 0.0822(5) 0.3068(3) 0.0591(17) Uani 1 1 d . . .
H28 H 0.2308 0.0700 0.3460 0.071 Uiso 1 1 calc R . .
C29 C 0.1539(5) 0.1464(5) 0.2736(3) 0.0450(13) Uani 1 1 d . . .
H29 H 0.0954 0.1799 0.2923 0.054 Uiso 1 1 calc R . .
C30 C -0.1829(6) 0.0920(4) 0.2838(3) 0.0518(15) Uani 1 1 d . . .
H30A H -0.2046 0.0677 0.2398 0.078 Uiso 1 1 calc R . .
H30B H -0.2560 0.0983 0.2992 0.078 Uiso 1 1 calc R . .
H30C H -0.1363 0.0356 0.3025 0.078 Uiso 1 1 calc R . .
C31 C -0.1645(4) 0.2945(4) 0.2778(2) 0.0296(10) Uani 1 1 d . . .
C32 C -0.2822(4) 0.2880(4) 0.2433(2) 0.0340(11) Uani 1 1 d . . .
H32 H -0.3308 0.2170 0.2314 0.041 Uiso 1 1 calc R . .
C33 C -0.3278(4) 0.3893(4) 0.2266(2) 0.0370(11) Uani 1 1 d . . .
C34 C -0.2601(4) 0.4939(4) 0.2443(2) 0.0350(11) Uani 1 1 d . . .
H34 H -0.2938 0.5604 0.2333 0.042 Uiso 1 1 calc R . .
C35 C -0.1380(4) 0.5031(4) 0.27934(19) 0.0287(10) Uani 1 1 d . . .
C36 C -0.0859(4) 0.4017(4) 0.29612(19) 0.0273(10) Uani 1 1 d . . .
C37 C -0.0721(4) 0.6164(4) 0.2959(2) 0.0330(11) Uani 1 1 d . . .
H37 H -0.1127 0.6776 0.2823 0.040 Uiso 1 1 calc R . .
C38 C 0.0967(4) 0.7630(4) 0.3373(2) 0.0345(11) Uani 1 1 d . . .
H38 H 0.0926 0.7826 0.2961 0.041 Uiso 1 1 calc R . .
C39 C 0.2328(5) 0.7647(4) 0.3674(2) 0.0348(11) Uani 1 1 d . . .
C40 C 0.0313(5) 0.8548(4) 0.3718(2) 0.0382(12) Uani 1 1 d . . .
H40A H 0.0753 0.9307 0.3749 0.046 Uiso 1 1 calc R . .
H40B H -0.0501 0.8556 0.3464 0.046 Uiso 1 1 calc R . .
C41 C 0.0181(5) 0.8401(4) 0.4355(2) 0.0383(12) Uani 1 1 d . . .
C42 C -0.0954(5) 0.8054(5) 0.4462(3) 0.0503(14) Uani 1 1 d . . .
H42 H -0.1630 0.7869 0.4131 0.060 Uiso 1 1 calc R . .
C43 C -0.1089(6) 0.7982(5) 0.5049(3) 0.0558(15) Uani 1 1 d . . .
H43 H -0.1857 0.7751 0.5110 0.067 Uiso 1 1 calc R . .
C44 C -0.0116(7) 0.8244(6) 0.5544(3) 0.0662(18) Uani 1 1 d . . .
H44 H -0.0213 0.8193 0.5940 0.079 Uiso 1 1 calc R . .
C45 C 0.1011(7) 0.8585(7) 0.5446(3) 0.075(2) Uani 1 1 d . . .
H45 H 0.1683 0.8770 0.5780 0.090 Uiso 1 1 calc R . .
C46 C 0.1156(6) 0.8657(6) 0.4860(3) 0.0612(17) Uani 1 1 d . . .
H46 H 0.1929 0.8882 0.4803 0.073 Uiso 1 1 calc R . .
C47 C 0.1275(5) 0.5707(5) 0.5013(2) 0.0507(14) Uani 1 1 d . . .
H47 H 0.0628 0.6144 0.4899 0.061 Uiso 1 1 calc R . .
C48 C 0.1640(7) 0.5606(7) 0.5629(3) 0.070(2) Uani 1 1 d . . .
H48 H 0.1245 0.5969 0.5919 0.084 Uiso 1 1 calc R . .
C49 C 0.2578(7) 0.4973(7) 0.5805(3) 0.071(2) Uani 1 1 d . . .
H49 H 0.2816 0.4883 0.6216 0.085 Uiso 1 1 calc R . .
C50 C 0.3186(5) 0.4458(5) 0.5373(3) 0.0530(16) Uani 1 1 d . . .
C51 C 0.2757(5) 0.4586(5) 0.4747(2) 0.0419(13) Uani 1 1 d . . .
C52 C 0.4209(7) 0.3777(6) 0.5508(3) 0.072(2) Uani 1 1 d . . .
H52 H 0.4491 0.3660 0.5911 0.086 Uiso 1 1 calc R . .
C53 C 0.4758(6) 0.3312(6) 0.5074(4) 0.066(2) Uani 1 1 d . . .
H53 H 0.5420 0.2890 0.5182 0.079 Uiso 1 1 calc R . .
C54 C 0.4345(5) 0.3452(5) 0.4437(3) 0.0480(14) Uani 1 1 d . . .
C55 C 0.3326(4) 0.4073(4) 0.4274(2) 0.0398(12) Uani 1 1 d . . .
C56 C 0.4917(5) 0.3032(5) 0.3961(3) 0.0605(18) Uani 1 1 d . . .
H56 H 0.5591 0.2614 0.4046 0.073 Uiso 1 1 calc R . .
C57 C 0.4494(5) 0.3231(5) 0.3381(3) 0.0544(15) Uani 1 1 d . . .
H57 H 0.4883 0.2964 0.3068 0.065 Uiso 1 1 calc R . .
C58 C 0.3459(5) 0.3846(4) 0.3254(3) 0.0431(13) Uani 1 1 d . . .
H58 H 0.3164 0.3968 0.2852 0.052 Uiso 1 1 calc R . .
C59 C 0.5920(8) 0.9578(8) 0.4260(5) 0.113(3) Uani 1 1 d . . .
H59A H 0.6750 0.9796 0.4242 0.169 Uiso 1 1 calc R . .
H59B H 0.5919 0.9221 0.4617 0.169 Uiso 1 1 calc R . .
H59C H 0.5489 1.0260 0.4287 0.169 Uiso 1 1 calc R . .
C60 C 0.6251(11) 0.7683(8) 0.1323(5) 0.125(4) Uani 1 1 d . . .
H60A H 0.6019 0.7916 0.0926 0.187 Uiso 1 1 calc R . .
H60B H 0.5537 0.7355 0.1432 0.187 Uiso 1 1 calc R . .
H60C H 0.6823 0.7111 0.1305 0.187 Uiso 1 1 calc R . .


_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
Br1 C4 1.902(5) . ?
Br2 C33 1.910(5) . ?
Cu1 O2 1.925(3) . ?
Cu1 N1 1.940(3) . ?
Cu1 O3 1.975(3) . ?
Cu1 N3 2.028(4) . ?
Cu1 N2 2.310(4) . ?
Cu2 O6 1.928(3) . ?
Cu2 N4 1.948(4) . ?
Cu2 O7 1.970(3) . ?
Cu2 N6 2.054(4) . ?
Cu2 N5 2.261(4) . ?
O1 C2 1.361(6) . ?
O1 C1 1.419(6) . ?
O2 C7 1.294(5) . ?
O3 C10 1.267(6) . ?
O4 C10 1.233(6) . ?
O5 C31 1.367(5) . ?
O5 C30 1.413(6) . ?
O6 C36 1.299(5) . ?
O7 C39 1.275(6) . ?
O8 C39 1.228(6) . ?
O9 C59 1.377(9) . ?
O9 H9A 0.8200 . ?
O1W H1WA 0.8504 . ?
O1W H1WB 0.8497 . ?
O10 C60 1.315(10) . ?
O10 H10 0.8200 . ?
N1 C8 1.287(5) . ?
N1 C9 1.463(6) . ?
N2 C18 1.330(7) . ?
N2 C22 1.363(7) . ?
N3 C29 1.308(7) . ?
N3 C23 1.361(6) . ?
N4 C37 1.280(6) . ?
N4 C38 1.486(6) . ?
N5 C47 1.330(7) . ?
N5 C51 1.359(7) . ?
N6 C58 1.320(7) . ?
N6 C55 1.359(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.366(6) . ?
C2 C7 1.442(6) . ?
C3 C4 1.402(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.347(7) . ?
C5 C6 1.421(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.410(6) . ?
C6 C8 1.436(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.537(6) . ?
C9 C11 1.541(7) . ?
C9 H9 0.9800 . ?
C11 C12 1.512(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.362(10) . ?
C12 C17 1.371(9) . ?
C13 C14 1.398(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.360(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.328(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(9) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.398(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.339(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.414(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.411(7) . ?
C21 C26 1.423(10) . ?
C22 C23 1.441(8) . ?
C23 C24 1.405(7) . ?
C24 C27 1.404(9) . ?
C24 C25 1.439(9) . ?
C25 C26 1.345(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.345(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.400(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.373(6) . ?
C31 C36 1.433(6) . ?
C32 C33 1.392(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.350(7) . ?
C34 C35 1.417(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.423(6) . ?
C35 C37 1.426(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.532(7) . ?
C38 C40 1.544(7) . ?
C38 H38 0.9800 . ?
C40 C41 1.506(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C46 1.378(8) . ?
C41 C42 1.391(7) . ?
C42 C43 1.376(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.363(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.373(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.376(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.383(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.353(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.388(10) . ?
C49 H49 0.9300 . ?
C50 C51 1.422(7) . ?
C50 C52 1.448(10) . ?
C51 C55 1.430(8) . ?
C52 C53 1.328(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.445(9) . ?
C53 H53 0.9300 . ?
C54 C56 1.404(9) . ?
C54 C55 1.410(7) . ?
C56 C57 1.351(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.409(7) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 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
O2 Cu1 N1 93.75(14) . . ?
O2 Cu1 O3 167.74(15) . . ?
N1 Cu1 O3 82.48(14) . . ?
O2 Cu1 N3 91.34(14) . . ?
N1 Cu1 N3 169.23(16) . . ?
O3 Cu1 N3 90.57(14) . . ?
O2 Cu1 N2 92.83(15) . . ?
N1 Cu1 N2 111.32(15) . . ?
O3 Cu1 N2 99.41(15) . . ?
N3 Cu1 N2 77.85(16) . . ?
O6 Cu2 N4 92.99(14) . . ?
O6 Cu2 O7 172.62(14) . . ?
N4 Cu2 O7 83.44(15) . . ?
O6 Cu2 N6 92.93(14) . . ?
N4 Cu2 N6 165.55(16) . . ?
O7 Cu2 N6 89.11(14) . . ?
O6 Cu2 N5 97.14(14) . . ?
N4 Cu2 N5 115.00(16) . . ?
O7 Cu2 N5 90.23(14) . . ?
N6 Cu2 N5 77.27(16) . . ?
C2 O1 C1 118.8(4) . . ?
C7 O2 Cu1 125.8(3) . . ?
C10 O3 Cu1 116.8(3) . . ?
C31 O5 C30 118.2(4) . . ?
C36 O6 Cu2 126.9(3) . . ?
C39 O7 Cu2 116.3(3) . . ?
C59 O9 H9A 109.5 . . ?
H1WA O1W H1WB 109.5 . . ?
C60 O10 H10 109.5 . . ?
C8 N1 C9 119.8(4) . . ?
C8 N1 Cu1 125.6(3) . . ?
C9 N1 Cu1 114.2(3) . . ?
C18 N2 C22 117.9(5) . . ?
C18 N2 Cu1 133.6(4) . . ?
C22 N2 Cu1 108.3(3) . . ?
C29 N3 C23 119.0(4) . . ?
C29 N3 Cu1 124.0(3) . . ?
C23 N3 Cu1 116.9(3) . . ?
C37 N4 C38 119.3(4) . . ?
C37 N4 Cu2 126.0(3) . . ?
C38 N4 Cu2 114.0(3) . . ?
C47 N5 C51 118.2(4) . . ?
C47 N5 Cu2 131.4(4) . . ?
C51 N5 Cu2 110.2(3) . . ?
C58 N6 C55 118.7(4) . . ?
C58 N6 Cu2 124.3(3) . . ?
C55 N6 Cu2 116.7(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.3(4) . . ?
O1 C2 C7 114.0(4) . . ?
C3 C2 C7 121.6(4) . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 Br1 119.5(4) . . ?
C3 C4 Br1 119.0(4) . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 C8 122.7(4) . . ?
C5 C6 C8 116.4(4) . . ?
O2 C7 C6 126.0(4) . . ?
O2 C7 C2 117.5(4) . . ?
C6 C7 C2 116.4(4) . . ?
N1 C8 C6 125.2(4) . . ?
N1 C8 H8 117.4 . . ?
C6 C8 H8 117.4 . . ?
N1 C9 C10 107.9(4) . . ?
N1 C9 C11 111.4(4) . . ?
C10 C9 C11 109.5(4) . . ?
N1 C9 H9 109.3 . . ?
C10 C9 H9 109.3 . . ?
C11 C9 H9 109.3 . . ?
O4 C10 O3 125.4(4) . . ?
O4 C10 C9 118.3(4) . . ?
O3 C10 C9 116.3(4) . . ?
C12 C11 C9 113.1(4) . . ?
C12 C11 H11A 109.0 . . ?
C9 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C9 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C17 117.3(6) . . ?
C13 C12 C11 121.4(7) . . ?
C17 C12 C11 121.2(6) . . ?
C12 C13 C14 120.7(8) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 119.5(9) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 120.3(7) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.3(7) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 121.8(7) . . ?
C16 C17 H17 119.1 . . ?
C12 C17 H17 119.1 . . ?
N2 C18 C19 123.6(6) . . ?
N2 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C20 C19 C18 118.6(7) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C21 120.9(6) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 116.8(6) . . ?
C22 C21 C26 118.3(6) . . ?
C20 C21 C26 124.9(6) . . ?
N2 C22 C21 122.1(5) . . ?
N2 C22 C23 117.6(4) . . ?
C21 C22 C23 120.3(5) . . ?
N3 C23 C24 121.8(5) . . ?
N3 C23 C22 119.0(4) . . ?
C24 C23 C22 119.1(5) . . ?
C27 C24 C23 117.1(5) . . ?
C27 C24 C25 123.8(6) . . ?
C23 C24 C25 119.1(6) . . ?
C26 C25 C24 120.8(6) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 122.1(6) . . ?
C25 C26 H26 119.0 . . ?
C21 C26 H26 119.0 . . ?
C28 C27 C24 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C24 C27 H27 119.9 . . ?
C27 C28 C29 119.3(6) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
N3 C29 C28 122.5(6) . . ?
N3 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
O5 C30 H30A 109.5 . . ?
O5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 C31 C32 123.9(4) . . ?
O5 C31 C36 113.8(4) . . ?
C32 C31 C36 122.3(4) . . ?
C31 C32 C33 119.0(4) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C34 C33 C32 121.8(4) . . ?
C34 C33 Br2 120.3(4) . . ?
C32 C33 Br2 118.0(4) . . ?
C33 C34 C35 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 C37 117.2(4) . . ?
C36 C35 C37 122.8(4) . . ?
O6 C36 C35 125.0(4) . . ?
O6 C36 C31 118.6(4) . . ?
C35 C36 C31 116.4(4) . . ?
N4 C37 C35 126.0(4) . . ?
N4 C37 H37 117.0 . . ?
C35 C37 H37 117.0 . . ?
N4 C38 C39 108.4(4) . . ?
N4 C38 C40 114.2(4) . . ?
C39 C38 C40 113.7(4) . . ?
N4 C38 H38 106.7 . . ?
C39 C38 H38 106.7 . . ?
C40 C38 H38 106.7 . . ?
O8 C39 O7 124.1(5) . . ?
O8 C39 C38 118.3(4) . . ?
O7 C39 C38 117.5(4) . . ?
C41 C40 C38 117.4(4) . . ?
C41 C40 H40A 108.0 . . ?
C38 C40 H40A 108.0 . . ?
C41 C40 H40B 108.0 . . ?
C38 C40 H40B 108.0 . . ?
H40A C40 H40B 107.2 . . ?
C46 C41 C42 117.3(5) . . ?
C46 C41 C40 121.9(5) . . ?
C42 C41 C40 120.8(5) . . ?
C43 C42 C41 120.9(5) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 121.0(6) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 118.8(6) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C44 C45 C46 120.6(6) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 121.4(6) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?
N5 C47 C48 123.2(6) . . ?
N5 C47 H47 118.4 . . ?
C48 C47 H47 118.4 . . ?
C49 C48 C47 119.3(7) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C50 120.2(6) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C51 117.7(6) . . ?
C49 C50 C52 125.2(6) . . ?
C51 C50 C52 117.1(6) . . ?
N5 C51 C50 121.3(5) . . ?
N5 C51 C55 117.5(4) . . ?
C50 C51 C55 121.2(5) . . ?
C53 C52 C50 122.3(6) . . ?
C53 C52 H52 118.9 . . ?
C50 C52 H52 118.9 . . ?
C52 C53 C54 121.1(6) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C56 C54 C55 116.6(5) . . ?
C56 C54 C53 124.1(6) . . ?
C55 C54 C53 119.2(6) . . ?
N6 C55 C54 122.7(5) . . ?
N6 C55 C51 118.2(4) . . ?
C54 C55 C51 119.0(5) . . ?
C57 C56 C54 120.4(5) . . ?
C57 C56 H56 119.8 . . ?
C54 C56 H56 119.8 . . ?
C56 C57 C58 119.5(6) . . ?
C56 C57 H57 120.3 . . ?
C58 C57 H57 120.3 . . ?
N6 C58 C57 122.1(5) . . ?
N6 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
O9 C59 H59A 109.5 . . ?
O9 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O9 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O10 C60 H60A 109.5 . . ?
O10 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O10 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
N1 Cu1 O2 C7 -0.9(4) . . . . ?
O3 Cu1 O2 C7 -72.5(8) . . . . ?
N3 Cu1 O2 C7 -171.4(4) . . . . ?
N2 Cu1 O2 C7 110.7(4) . . . . ?
O2 Cu1 O3 C10 75.6(8) . . . . ?
N1 Cu1 O3 C10 2.8(3) . . . . ?
N3 Cu1 O3 C10 174.6(4) . . . . ?
N2 Cu1 O3 C10 -107.7(4) . . . . ?
N4 Cu2 O6 C36 3.6(4) . . . . ?
O7 Cu2 O6 C36 -57.3(12) . . . . ?
N6 Cu2 O6 C36 -163.2(4) . . . . ?
N5 Cu2 O6 C36 119.2(4) . . . . ?
O6 Cu2 O7 C39 67.1(12) . . . . ?
N4 Cu2 O7 C39 5.7(3) . . . . ?
N6 Cu2 O7 C39 173.3(4) . . . . ?
N5 Cu2 O7 C39 -109.5(4) . . . . ?
O2 Cu1 N1 C8 -7.2(4) . . . . ?
O3 Cu1 N1 C8 161.1(4) . . . . ?
N3 Cu1 N1 C8 110.9(8) . . . . ?
N2 Cu1 N1 C8 -101.7(4) . . . . ?
O2 Cu1 N1 C9 -179.6(3) . . . . ?
O3 Cu1 N1 C9 -11.3(3) . . . . ?
N3 Cu1 N1 C9 -61.5(9) . . . . ?
N2 Cu1 N1 C9 85.9(3) . . . . ?
O2 Cu1 N2 C18 -88.0(5) . . . . ?
N1 Cu1 N2 C18 7.1(6) . . . . ?
O3 Cu1 N2 C18 92.7(5) . . . . ?
N3 Cu1 N2 C18 -178.8(6) . . . . ?
O2 Cu1 N2 C22 85.8(3) . . . . ?
N1 Cu1 N2 C22 -179.1(3) . . . . ?
O3 Cu1 N2 C22 -93.5(3) . . . . ?
N3 Cu1 N2 C22 -5.0(3) . . . . ?
O2 Cu1 N3 C29 92.9(4) . . . . ?
N1 Cu1 N3 C29 -25.3(11) . . . . ?
O3 Cu1 N3 C29 -74.9(4) . . . . ?
N2 Cu1 N3 C29 -174.4(4) . . . . ?
O2 Cu1 N3 C23 -89.9(3) . . . . ?
N1 Cu1 N3 C23 151.8(7) . . . . ?
O3 Cu1 N3 C23 102.2(3) . . . . ?
N2 Cu1 N3 C23 2.7(3) . . . . ?
O6 Cu2 N4 C37 -6.3(4) . . . . ?
O7 Cu2 N4 C37 167.2(4) . . . . ?
N6 Cu2 N4 C37 107.8(7) . . . . ?
N5 Cu2 N4 C37 -105.6(4) . . . . ?
O6 Cu2 N4 C38 -176.2(3) . . . . ?
O7 Cu2 N4 C38 -2.7(3) . . . . ?
N6 Cu2 N4 C38 -62.1(7) . . . . ?
N5 Cu2 N4 C38 84.5(3) . . . . ?
O6 Cu2 N5 C47 -90.3(5) . . . . ?
N4 Cu2 N5 C47 6.4(5) . . . . ?
O7 Cu2 N5 C47 89.2(5) . . . . ?
N6 Cu2 N5 C47 178.3(5) . . . . ?
O6 Cu2 N5 C51 94.7(3) . . . . ?
N4 Cu2 N5 C51 -168.6(3) . . . . ?
O7 Cu2 N5 C51 -85.7(3) . . . . ?
N6 Cu2 N5 C51 3.3(3) . . . . ?
O6 Cu2 N6 C58 87.1(4) . . . . ?
N4 Cu2 N6 C58 -27.0(8) . . . . ?
O7 Cu2 N6 C58 -85.8(4) . . . . ?
N5 Cu2 N6 C58 -176.3(4) . . . . ?
O6 Cu2 N6 C55 -99.6(3) . . . . ?
N4 Cu2 N6 C55 146.3(6) . . . . ?
O7 Cu2 N6 C55 87.5(3) . . . . ?
N5 Cu2 N6 C55 -3.0(3) . . . . ?
C1 O1 C2 C3 -1.6(7) . . . . ?
C1 O1 C2 C7 177.9(4) . . . . ?
O1 C2 C3 C4 -179.9(5) . . . . ?
C7 C2 C3 C4 0.7(7) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
C2 C3 C4 Br1 177.2(4) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
Br1 C4 C5 C6 -178.5(4) . . . . ?
C4 C5 C6 C7 2.0(7) . . . . ?
C4 C5 C6 C8 -176.7(5) . . . . ?
Cu1 O2 C7 C6 5.3(6) . . . . ?
Cu1 O2 C7 C2 -173.9(3) . . . . ?
C5 C6 C7 O2 178.8(4) . . . . ?
C8 C6 C7 O2 -2.6(7) . . . . ?
C5 C6 C7 C2 -2.0(6) . . . . ?
C8 C6 C7 C2 176.6(4) . . . . ?
O1 C2 C7 O2 0.5(6) . . . . ?
C3 C2 C7 O2 180.0(4) . . . . ?
O1 C2 C7 C6 -178.8(4) . . . . ?
C3 C2 C7 C6 0.7(6) . . . . ?
C9 N1 C8 C6 -176.5(4) . . . . ?
Cu1 N1 C8 C6 11.5(6) . . . . ?
C7 C6 C8 N1 -6.6(7) . . . . ?
C5 C6 C8 N1 172.1(4) . . . . ?
C8 N1 C9 C10 -156.5(4) . . . . ?
Cu1 N1 C9 C10 16.4(4) . . . . ?
C8 N1 C9 C11 83.3(5) . . . . ?
Cu1 N1 C9 C11 -103.8(4) . . . . ?
Cu1 O3 C10 O4 -176.6(4) . . . . ?
Cu1 O3 C10 C9 6.1(5) . . . . ?
N1 C9 C10 O4 168.0(4) . . . . ?
C11 C9 C10 O4 -70.6(6) . . . . ?
N1 C9 C10 O3 -14.5(6) . . . . ?
C11 C9 C10 O3 106.9(5) . . . . ?
N1 C9 C11 C12 -61.6(6) . . . . ?
C10 C9 C11 C12 179.1(5) . . . . ?
C9 C11 C12 C13 -78.0(8) . . . . ?
C9 C11 C12 C17 98.2(7) . . . . ?
C17 C12 C13 C14 0.9(13) . . . . ?
C11 C12 C13 C14 177.3(8) . . . . ?
C12 C13 C14 C15 -0.2(17) . . . . ?
C13 C14 C15 C16 -1.6(16) . . . . ?
C14 C15 C16 C17 2.6(13) . . . . ?
C15 C16 C17 C12 -1.8(11) . . . . ?
C13 C12 C17 C16 0.0(10) . . . . ?
C11 C12 C17 C16 -176.4(6) . . . . ?
C22 N2 C18 C19 -0.7(9) . . . . ?
Cu1 N2 C18 C19 172.7(5) . . . . ?
N2 C18 C19 C20 -0.8(11) . . . . ?
C18 C19 C20 C21 2.8(10) . . . . ?
C19 C20 C21 C22 -3.2(9) . . . . ?
C19 C20 C21 C26 175.9(7) . . . . ?
C18 N2 C22 C21 0.2(8) . . . . ?
Cu1 N2 C22 C21 -174.7(4) . . . . ?
C18 N2 C22 C23 -178.5(5) . . . . ?
Cu1 N2 C22 C23 6.5(5) . . . . ?
C20 C21 C22 N2 1.7(8) . . . . ?
C26 C21 C22 N2 -177.5(5) . . . . ?
C20 C21 C22 C23 -179.7(5) . . . . ?
C26 C21 C22 C23 1.2(8) . . . . ?
C29 N3 C23 C24 -1.5(7) . . . . ?
Cu1 N3 C23 C24 -178.8(4) . . . . ?
C29 N3 C23 C22 177.3(4) . . . . ?
Cu1 N3 C23 C22 -0.1(6) . . . . ?
N2 C22 C23 N3 -5.0(7) . . . . ?
C21 C22 C23 N3 176.3(4) . . . . ?
N2 C22 C23 C24 173.8(4) . . . . ?
C21 C22 C23 C24 -4.9(7) . . . . ?
N3 C23 C24 C27 3.2(7) . . . . ?
C22 C23 C24 C27 -175.5(5) . . . . ?
N3 C23 C24 C25 -176.4(5) . . . . ?
C22 C23 C24 C25 4.8(7) . . . . ?
C27 C24 C25 C26 179.3(6) . . . . ?
C23 C24 C25 C26 -1.1(9) . . . . ?
C24 C25 C26 C21 -2.7(11) . . . . ?
C22 C21 C26 C25 2.7(9) . . . . ?
C20 C21 C26 C25 -176.4(6) . . . . ?
C23 C24 C27 C28 -1.7(8) . . . . ?
C25 C24 C27 C28 178.0(6) . . . . ?
C24 C27 C28 C29 -1.5(9) . . . . ?
C23 N3 C29 C28 -1.8(8) . . . . ?
Cu1 N3 C29 C28 175.3(4) . . . . ?
C27 C28 C29 N3 3.4(9) . . . . ?
C30 O5 C31 C32 -0.3(7) . . . . ?
C30 O5 C31 C36 178.8(4) . . . . ?
O5 C31 C32 C33 177.8(4) . . . . ?
C36 C31 C32 C33 -1.3(7) . . . . ?
C31 C32 C33 C34 -1.2(7) . . . . ?
C31 C32 C33 Br2 178.7(3) . . . . ?
C32 C33 C34 C35 1.7(7) . . . . ?
Br2 C33 C34 C35 -178.1(3) . . . . ?
C33 C34 C35 C36 0.1(7) . . . . ?
C33 C34 C35 C37 179.6(4) . . . . ?
Cu2 O6 C36 C35 -0.5(6) . . . . ?
Cu2 O6 C36 C31 179.6(3) . . . . ?
C34 C35 C36 O6 177.8(4) . . . . ?
C37 C35 C36 O6 -1.7(7) . . . . ?
C34 C35 C36 C31 -2.3(6) . . . . ?
C37 C35 C36 C31 178.2(4) . . . . ?
O5 C31 C36 O6 3.7(6) . . . . ?
C32 C31 C36 O6 -177.1(4) . . . . ?
O5 C31 C36 C35 -176.2(4) . . . . ?
C32 C31 C36 C35 2.9(6) . . . . ?
C38 N4 C37 C35 175.5(4) . . . . ?
Cu2 N4 C37 C35 6.1(7) . . . . ?
C34 C35 C37 N4 179.1(4) . . . . ?
C36 C35 C37 N4 -1.3(7) . . . . ?
C37 N4 C38 C39 -170.7(4) . . . . ?
Cu2 N4 C38 C39 -0.1(5) . . . . ?
C37 N4 C38 C40 61.4(6) . . . . ?
Cu2 N4 C38 C40 -128.0(3) . . . . ?
Cu2 O7 C39 O8 176.0(4) . . . . ?
Cu2 O7 C39 C38 -7.3(6) . . . . ?
N4 C38 C39 O8 -178.3(4) . . . . ?
C40 C38 C39 O8 -50.2(6) . . . . ?
N4 C38 C39 O7 4.8(6) . . . . ?
C40 C38 C39 O7 133.0(5) . . . . ?
N4 C38 C40 C41 58.8(6) . . . . ?
C39 C38 C40 C41 -66.3(6) . . . . ?
C38 C40 C41 C46 75.0(7) . . . . ?
C38 C40 C41 C42 -108.2(6) . . . . ?
C46 C41 C42 C43 0.6(8) . . . . ?
C40 C41 C42 C43 -176.4(5) . . . . ?
C41 C42 C43 C44 -0.2(9) . . . . ?
C42 C43 C44 C45 0.1(10) . . . . ?
C43 C44 C45 C46 -0.3(11) . . . . ?
C44 C45 C46 C41 0.6(11) . . . . ?
C42 C41 C46 C45 -0.8(9) . . . . ?
C40 C41 C46 C45 176.1(6) . . . . ?
C51 N5 C47 C48 -0.9(8) . . . . ?
Cu2 N5 C47 C48 -175.5(4) . . . . ?
N5 C47 C48 C49 0.0(10) . . . . ?
C47 C48 C49 C50 1.7(10) . . . . ?
C48 C49 C50 C51 -2.3(9) . . . . ?
C48 C49 C50 C52 179.2(6) . . . . ?
C47 N5 C51 C50 0.2(7) . . . . ?
Cu2 N5 C51 C50 175.9(4) . . . . ?
C47 N5 C51 C55 -179.0(4) . . . . ?
Cu2 N5 C51 C55 -3.3(5) . . . . ?
C49 C50 C51 N5 1.3(8) . . . . ?
C52 C50 C51 N5 180.0(5) . . . . ?
C49 C50 C51 C55 -179.5(5) . . . . ?
C52 C50 C51 C55 -0.8(7) . . . . ?
C49 C50 C52 C53 -179.5(6) . . . . ?
C51 C50 C52 C53 1.9(9) . . . . ?
C50 C52 C53 C54 -0.9(10) . . . . ?
C52 C53 C54 C56 176.9(6) . . . . ?
C52 C53 C54 C55 -1.3(9) . . . . ?
C58 N6 C55 C54 -0.9(7) . . . . ?
Cu2 N6 C55 C54 -174.6(4) . . . . ?
C58 N6 C55 C51 175.9(4) . . . . ?
Cu2 N6 C55 C51 2.2(6) . . . . ?
C56 C54 C55 N6 0.8(7) . . . . ?
C53 C54 C55 N6 179.1(5) . . . . ?
C56 C54 C55 C51 -176.0(5) . . . . ?
C53 C54 C55 C51 2.3(7) . . . . ?
N5 C51 C55 N6 1.0(7) . . . . ?
C50 C51 C55 N6 -178.2(4) . . . . ?
N5 C51 C55 C54 178.0(4) . . . . ?
C50 C51 C55 C54 -1.3(7) . . . . ?
C55 C54 C56 C57 0.3(8) . . . . ?
C53 C54 C56 C57 -177.9(5) . . . . ?
C54 C56 C57 C58 -1.2(9) . . . . ?
C55 N6 C58 C57 -0.1(7) . . . . ?
Cu2 N6 C58 C57 173.1(4) . . . . ?
C56 C57 C58 N6 1.1(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H10 Br1 0.82 3.14 3.870(6) 149.6 1_655
O1W H1WB O10 0.85 2.03 2.870(9) 168.9 .
O1W H1WA O9 0.85 2.04 2.881(8) 172.0 .
O9 H9A O8 0.82 1.91 2.710(6) 166.5 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.098
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_qinxiuying-2017-217
_database_code_depnum_ccdc_archive 'CCDC 1571873'
_audit_update_record             
;
2017-08-31 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H22 Br Cu N3 O4, 2(CH4 O) '
_chemical_formula_sum            'C29 H30 Br Cu N3 O6'
_chemical_formula_weight         660.01

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.2415(14)
_cell_length_b                   11.8918(17)
_cell_length_c                   13.6063(19)
_cell_angle_alpha                88.632(2)
_cell_angle_beta                 70.613(2)
_cell_angle_gamma                66.244(2)
_cell_volume                     1419.1(3)
_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            green
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             674
_exptl_absorpt_coefficient_mu    2.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_process_details   ?

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11349
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.35
_reflns_number_total             5159
_reflns_number_gt                4223
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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)+(0.0536P)²+0.6495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5159
_refine_ls_number_parameters     365
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.40799(4) 0.02639(3) -0.18736(3) 0.06237(13) Uani 1 1 d . . .
Cu1 Cu 0.76843(4) 0.13632(3) 0.31082(2) 0.03651(12) Uani 1 1 d . . .
O1 O 1.2591(3) -0.1441(2) 0.17398(16) 0.0605(6) Uani 1 1 d . . .
O2 O 0.9757(2) 0.01742(19) 0.23639(15) 0.0498(5) Uani 1 1 d . . .
O3 O 0.5460(2) 0.23235(18) 0.36895(15) 0.0430(5) Uani 1 1 d . . .
O4 O 0.3445(2) 0.3466(2) 0.32668(19) 0.0567(6) Uani 1 1 d . . .
O5 O 0.2175(9) 0.4097(7) 0.1776(7) 0.218(4) Uani 1 1 d . . .
H5A H 0.2433 0.3875 0.2283 0.327 Uiso 1 1 calc R . .
O6 O 0.1445(8) 0.6422(7) 0.1124(5) 0.186(3) Uani 1 1 d D . .
H6 H 0.1729 0.5679 0.1175 0.279 Uiso 1 1 calc R . .
N1 N 0.7489(2) 0.21355(19) 0.18617(17) 0.0339(5) Uani 1 1 d . . .
N2 N 0.7593(3) 0.0422(2) 0.43729(17) 0.0386(5) Uani 1 1 d . . .
N3 N 0.8306(3) 0.2353(2) 0.41465(19) 0.0431(6) Uani 1 1 d . . .
C1 C 1.4102(4) -0.2380(3) 0.1408(3) 0.0654(10) Uani 1 1 d . . .
H1A H 1.4273 -0.2910 0.0815 0.098 Uiso 1 1 calc R . .
H1B H 1.4246 -0.2858 0.1972 0.098 Uiso 1 1 calc R . .
H1C H 1.4810 -0.2005 0.1213 0.098 Uiso 1 1 calc R . .
C2 C 1.2203(3) -0.0594(2) 0.1070(2) 0.0398(6) Uani 1 1 d . . .
C3 C 1.3208(3) -0.0558(3) 0.0122(2) 0.0401(6) Uani 1 1 d . . .
H3 H 1.4233 -0.1101 -0.0088 0.048 Uiso 1 1 calc R . .
C4 C 1.2673(3) 0.0302(3) -0.0524(2) 0.0416(6) Uani 1 1 d . . .
C5 C 1.1191(3) 0.1114(3) -0.0232(2) 0.0401(6) Uani 1 1 d . . .
H5 H 1.0860 0.1669 -0.0682 0.048 Uiso 1 1 calc R . .
C6 C 1.0142(3) 0.1118(2) 0.0761(2) 0.0344(6) Uani 1 1 d . . .
C7 C 1.0631(3) 0.0254(2) 0.1443(2) 0.0356(6) Uani 1 1 d . . .
C8 C 0.8576(3) 0.1952(2) 0.0991(2) 0.0352(6) Uani 1 1 d . . .
H8 H 0.8329 0.2399 0.0460 0.042 Uiso 1 1 calc R . .
C9 C 0.5905(3) 0.2925(2) 0.1957(2) 0.0362(6) Uani 1 1 d . . .
H9 H 0.5668 0.2532 0.1455 0.043 Uiso 1 1 calc R . .
C10 C 0.4843(3) 0.2915(2) 0.3055(2) 0.0400(6) Uani 1 1 d . . .
C11 C 0.5644(3) 0.4244(3) 0.1677(2) 0.0436(7) Uani 1 1 d . . .
H11A H 0.6177 0.4187 0.0930 0.052 Uiso 1 1 calc R . .
H11B H 0.4565 0.4716 0.1813 0.052 Uiso 1 1 calc R . .
C12 C 0.6158(3) 0.4951(2) 0.2261(2) 0.0426(7) Uani 1 1 d . . .
C13 C 0.7390(4) 0.5223(3) 0.1723(3) 0.0592(9) Uani 1 1 d . . .
H13 H 0.7931 0.4919 0.1015 0.071 Uiso 1 1 calc R . .
C14 C 0.7820(6) 0.5932(4) 0.2216(5) 0.0866(14) Uani 1 1 d . . .
H14 H 0.8646 0.6104 0.1842 0.104 Uiso 1 1 calc R . .
C15 C 0.7042(7) 0.6387(4) 0.3254(5) 0.0912(15) Uani 1 1 d . . .
H15 H 0.7336 0.6871 0.3584 0.109 Uiso 1 1 calc R . .
C16 C 0.5812(6) 0.6130(3) 0.3816(4) 0.0785(12) Uani 1 1 d . . .
H16 H 0.5281 0.6436 0.4524 0.094 Uiso 1 1 calc R . .
C17 C 0.5381(4) 0.5408(3) 0.3310(3) 0.0547(8) Uani 1 1 d . . .
H17 H 0.4558 0.5232 0.3685 0.066 Uiso 1 1 calc R . .
C18 C 0.8624(4) 0.3339(3) 0.3998(3) 0.0585(9) Uani 1 1 d . . .
H18 H 0.8602 0.3698 0.3386 0.070 Uiso 1 1 calc R . .
C19 C 0.8986(5) 0.3852(4) 0.4715(4) 0.0790(12) Uani 1 1 d . . .
H19 H 0.9194 0.4545 0.4592 0.095 Uiso 1 1 calc R . .
C20 C 0.9030(5) 0.3311(4) 0.5614(4) 0.0753(11) Uani 1 1 d . . .
H20 H 0.9264 0.3639 0.6112 0.090 Uiso 1 1 calc R . .
C21 C 0.8728(4) 0.2282(3) 0.5775(3) 0.0587(9) Uani 1 1 d . . .
H21 H 0.8773 0.1896 0.6373 0.070 Uiso 1 1 calc R . .
C22 C 0.8357(3) 0.1835(3) 0.5030(2) 0.0416(6) Uani 1 1 d . . .
C23 C 0.7969(3) 0.0750(3) 0.5149(2) 0.0385(6) Uani 1 1 d . . .
C24 C 0.7955(4) 0.0087(3) 0.6010(2) 0.0510(8) Uani 1 1 d . . .
H24 H 0.8239 0.0295 0.6538 0.061 Uiso 1 1 calc R . .
C25 C 0.7522(4) -0.0874(3) 0.6076(2) 0.0580(9) Uani 1 1 d . . .
H25 H 0.7520 -0.1323 0.6645 0.070 Uiso 1 1 calc R . .
C26 C 0.7095(4) -0.1167(3) 0.5304(3) 0.0578(9) Uani 1 1 d . . .
H26 H 0.6765 -0.1796 0.5351 0.069 Uiso 1 1 calc R . .
C27 C 0.7162(4) -0.0516(3) 0.4457(3) 0.0529(8) Uani 1 1 d . . .
H27 H 0.6899 -0.0731 0.3921 0.063 Uiso 1 1 calc R . .
C28 C 0.1944(7) 0.3195(8) 0.1367(5) 0.139(3) Uani 1 1 d . . .
H28A H 0.1885 0.3359 0.0685 0.208 Uiso 1 1 calc R . .
H28B H 0.1009 0.3177 0.1820 0.208 Uiso 1 1 calc R . .
H28C H 0.2776 0.2408 0.1305 0.208 Uiso 1 1 calc R . .
C29 C 0.073(3) 0.701(3) 0.1984(16) 0.54(3) Uani 1 1 d D . .
H29A H 0.1221 0.7491 0.2118 0.805 Uiso 1 1 calc R . .
H29B H 0.0676 0.6447 0.2502 0.805 Uiso 1 1 calc R . .
H29C H -0.0284 0.7544 0.2018 0.805 Uiso 1 1 calc R . .


_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
Br1 C4 1.909(3) . ?
Cu1 O2 1.937(2) . ?
Cu1 N1 1.940(2) . ?
Cu1 O3 1.967(2) . ?
Cu1 N2 2.027(2) . ?
Cu1 N3 2.251(2) . ?
O1 C2 1.370(3) . ?
O1 C1 1.419(4) . ?
O2 C7 1.303(3) . ?
O3 C10 1.270(3) . ?
O4 C10 1.242(3) . ?
O5 C28 1.355(9) . ?
O5 H5A 0.8200 . ?
O6 C29 1.20(3) . ?
O6 H6 0.8200 . ?
N1 C8 1.277(3) . ?
N1 C9 1.474(3) . ?
N2 C27 1.346(4) . ?
N2 C23 1.351(4) . ?
N3 C18 1.332(4) . ?
N3 C22 1.344(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.369(4) . ?
C2 C7 1.428(4) . ?
C3 C4 1.394(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.353(4) . ?
C5 C6 1.418(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.420(4) . ?
C6 C8 1.433(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.531(4) . ?
C9 C11 1.542(4) . ?
C9 H9 0.9800 . ?
C11 C12 1.511(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.378(5) . ?
C12 C13 1.392(5) . ?
C13 C14 1.371(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.365(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.383(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.487(4) . ?
C23 C24 1.396(4) . ?
C24 C25 1.374(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.365(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.371(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
O2 Cu1 N1 93.03(8) . . ?
O2 Cu1 O3 166.64(9) . . ?
N1 Cu1 O3 83.55(9) . . ?
O2 Cu1 N2 90.73(9) . . ?
N1 Cu1 N2 168.38(9) . . ?
O3 Cu1 N2 90.29(9) . . ?
O2 Cu1 N3 95.19(9) . . ?
N1 Cu1 N3 113.92(9) . . ?
O3 Cu1 N3 98.01(8) . . ?
N2 Cu1 N3 76.64(9) . . ?
C2 O1 C1 118.1(3) . . ?
C7 O2 Cu1 125.41(17) . . ?
C10 O3 Cu1 116.11(18) . . ?
C28 O5 H5A 109.5 . . ?
C29 O6 H6 109.5 . . ?
C8 N1 C9 120.1(2) . . ?
C8 N1 Cu1 125.83(18) . . ?
C9 N1 Cu1 113.95(17) . . ?
C27 N2 C23 119.4(2) . . ?
C27 N2 Cu1 121.5(2) . . ?
C23 N2 Cu1 119.11(19) . . ?
C18 N3 C22 118.0(3) . . ?
C18 N3 Cu1 129.3(2) . . ?
C22 N3 Cu1 112.64(19) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 123.9(3) . . ?
C3 C2 C7 122.4(2) . . ?
O1 C2 C7 113.7(2) . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 Br1 120.2(2) . . ?
C3 C4 Br1 118.1(2) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.3(2) . . ?
C5 C6 C8 116.9(2) . . ?
C7 C6 C8 122.5(2) . . ?
O2 C7 C6 125.1(2) . . ?
O2 C7 C2 118.5(2) . . ?
C6 C7 C2 116.4(2) . . ?
N1 C8 C6 125.8(2) . . ?
N1 C8 H8 117.1 . . ?
C6 C8 H8 117.1 . . ?
N1 C9 C10 108.7(2) . . ?
N1 C9 C11 113.9(2) . . ?
C10 C9 C11 113.0(2) . . ?
N1 C9 H9 107.0 . . ?
C10 C9 H9 107.0 . . ?
C11 C9 H9 107.0 . . ?
O4 C10 O3 124.1(3) . . ?
O4 C10 C9 118.5(3) . . ?
O3 C10 C9 117.3(2) . . ?
C12 C11 C9 115.5(2) . . ?
C12 C11 H11A 108.4 . . ?
C9 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C9 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C17 C12 C13 118.3(3) . . ?
C17 C12 C11 121.7(3) . . ?
C13 C12 C11 119.8(3) . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 119.4(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C12 C17 C16 120.8(4) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
N3 C18 C19 122.8(4) . . ?
N3 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C20 C19 C18 118.3(4) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 118.5(3) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
N3 C22 C21 122.6(3) . . ?
N3 C22 C23 115.0(2) . . ?
C21 C22 C23 122.4(3) . . ?
N2 C23 C24 119.8(3) . . ?
N2 C23 C22 116.5(2) . . ?
C24 C23 C22 123.7(3) . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 118.7(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
N2 C27 C26 122.5(3) . . ?
N2 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
O5 C28 H28A 109.5 . . ?
O5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C29 H29A 109.5 . . ?
O6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
N1 Cu1 O2 C7 15.6(2) . . . . ?
O3 Cu1 O2 C7 90.3(4) . . . . ?
N2 Cu1 O2 C7 -175.4(2) . . . . ?
N3 Cu1 O2 C7 -98.8(2) . . . . ?
O2 Cu1 O3 C10 -70.6(4) . . . . ?
N1 Cu1 O3 C10 5.22(19) . . . . ?
N2 Cu1 O3 C10 -164.9(2) . . . . ?
N3 Cu1 O3 C10 118.55(19) . . . . ?
O2 Cu1 N1 C8 -11.4(2) . . . . ?
O3 Cu1 N1 C8 -178.5(2) . . . . ?
N2 Cu1 N1 C8 -120.1(5) . . . . ?
N3 Cu1 N1 C8 85.6(2) . . . . ?
O2 Cu1 N1 C9 164.09(18) . . . . ?
O3 Cu1 N1 C9 -2.94(17) . . . . ?
N2 Cu1 N1 C9 55.4(5) . . . . ?
N3 Cu1 N1 C9 -98.87(18) . . . . ?
O2 Cu1 N2 C27 -87.6(2) . . . . ?
N1 Cu1 N2 C27 21.2(6) . . . . ?
O3 Cu1 N2 C27 79.0(2) . . . . ?
N3 Cu1 N2 C27 177.2(3) . . . . ?
O2 Cu1 N2 C23 92.6(2) . . . . ?
N1 Cu1 N2 C23 -158.5(4) . . . . ?
O3 Cu1 N2 C23 -100.7(2) . . . . ?
N3 Cu1 N2 C23 -2.56(19) . . . . ?
O2 Cu1 N3 C18 92.0(3) . . . . ?
N1 Cu1 N3 C18 -3.6(3) . . . . ?
O3 Cu1 N3 C18 -90.1(3) . . . . ?
N2 Cu1 N3 C18 -178.5(3) . . . . ?
O2 Cu1 N3 C22 -87.54(19) . . . . ?
N1 Cu1 N3 C22 176.82(18) . . . . ?
O3 Cu1 N3 C22 90.35(19) . . . . ?
N2 Cu1 N3 C22 1.97(18) . . . . ?
C1 O1 C2 C3 -3.6(5) . . . . ?
C1 O1 C2 C7 175.6(3) . . . . ?
O1 C2 C3 C4 176.5(3) . . . . ?
C7 C2 C3 C4 -2.5(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C2 C3 C4 Br1 -176.5(2) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
Br1 C4 C5 C6 178.4(2) . . . . ?
C4 C5 C6 C7 -1.4(4) . . . . ?
C4 C5 C6 C8 -176.4(3) . . . . ?
Cu1 O2 C7 C6 -10.2(4) . . . . ?
Cu1 O2 C7 C2 170.5(2) . . . . ?
C5 C6 C7 O2 -179.4(3) . . . . ?
C8 C6 C7 O2 -4.7(4) . . . . ?
C5 C6 C7 C2 -0.1(4) . . . . ?
C8 C6 C7 C2 174.6(2) . . . . ?
C3 C2 C7 O2 -178.6(3) . . . . ?
O1 C2 C7 O2 2.2(4) . . . . ?
C3 C2 C7 C6 2.1(4) . . . . ?
O1 C2 C7 C6 -177.1(2) . . . . ?
C9 N1 C8 C6 -173.7(2) . . . . ?
Cu1 N1 C8 C6 1.6(4) . . . . ?
C5 C6 C8 N1 -175.7(3) . . . . ?
C7 C6 C8 N1 9.4(4) . . . . ?
C8 N1 C9 C10 176.5(2) . . . . ?
Cu1 N1 C9 C10 0.7(3) . . . . ?
C8 N1 C9 C11 -56.5(3) . . . . ?
Cu1 N1 C9 C11 127.6(2) . . . . ?
Cu1 O3 C10 O4 172.7(2) . . . . ?
Cu1 O3 C10 C9 -6.2(3) . . . . ?
N1 C9 C10 O4 -175.4(2) . . . . ?
C11 C9 C10 O4 57.1(3) . . . . ?
N1 C9 C10 O3 3.5(3) . . . . ?
C11 C9 C10 O3 -123.9(3) . . . . ?
N1 C9 C11 C12 -53.8(3) . . . . ?
C10 C9 C11 C12 70.9(3) . . . . ?
C9 C11 C12 C17 -72.2(4) . . . . ?
C9 C11 C12 C13 111.9(3) . . . . ?
C17 C12 C13 C14 -0.3(5) . . . . ?
C11 C12 C13 C14 175.7(3) . . . . ?
C12 C13 C14 C15 0.0(6) . . . . ?
C13 C14 C15 C16 0.2(7) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C13 C12 C17 C16 0.4(5) . . . . ?
C11 C12 C17 C16 -175.6(3) . . . . ?
C15 C16 C17 C12 -0.1(5) . . . . ?
C22 N3 C18 C19 -0.6(5) . . . . ?
Cu1 N3 C18 C19 179.8(3) . . . . ?
N3 C18 C19 C20 0.6(6) . . . . ?
C18 C19 C20 C21 0.4(6) . . . . ?
C19 C20 C21 C22 -1.2(6) . . . . ?
C18 N3 C22 C21 -0.2(4) . . . . ?
Cu1 N3 C22 C21 179.4(2) . . . . ?
C18 N3 C22 C23 179.2(3) . . . . ?
Cu1 N3 C22 C23 -1.2(3) . . . . ?
C20 C21 C22 N3 1.2(5) . . . . ?
C20 C21 C22 C23 -178.2(3) . . . . ?
C27 N2 C23 C24 2.1(4) . . . . ?
Cu1 N2 C23 C24 -178.1(2) . . . . ?
C27 N2 C23 C22 -177.0(3) . . . . ?
Cu1 N2 C23 C22 2.8(3) . . . . ?
N3 C22 C23 N2 -0.9(3) . . . . ?
C21 C22 C23 N2 178.6(3) . . . . ?
N3 C22 C23 C24 -179.9(3) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
N2 C23 C24 C25 -1.7(4) . . . . ?
C22 C23 C24 C25 177.4(3) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C24 C25 C26 C27 2.3(5) . . . . ?
C23 N2 C27 C26 -0.4(5) . . . . ?
Cu1 N2 C27 C26 179.8(3) . . . . ?
C25 C26 C27 N2 -1.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6 O5 0.82 1.97 2.765(8) 161.7 .
O5 H5A O4 0.82 1.89 2.695(5) 165.5 .

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.063
