# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_c:\
_database_code_depnum_ccdc_archive 'CCDC 1401250'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 tris(iso-nicotinoyl)cyclotriguaiacyclene copper cyanide
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C133 H99 Cu5.50 N17 O31'
_chemical_formula_weight         2780.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   29.5994(13)
_cell_length_b                   29.5994(13)
_cell_length_c                   52.255(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     39648(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8541
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9221
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Agilent Supernova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23481
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         51.44
_reflns_number_total             9343
_reflns_number_gt                3405
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          SQUEEZE

_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)+(0.1855P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9343
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0881
_refine_ls_wR_factor_ref         0.2828
_refine_ls_wR_factor_gt          0.2481
_refine_ls_goodness_of_fit_ref   0.774
_refine_ls_restrained_S_all      0.774
_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 0.28871(4) 0.48534(4) 0.38208(2) 0.1696(6) Uani 1 1 d . . .
Cu2 Cu 0.3333 0.1667 0.6667 0.2392(12) Uani 1 2 d S . .
Cu3 Cu 0.3333 0.6667 0.37324(4) 0.1802(9) Uani 1 3 d S . .
O1 O 0.1068(2) 0.4965(2) 0.56068(19) 0.244(4) Uani 1 1 d . . .
O2 O 0.06709(18) 0.45334(17) 0.60542(15) 0.254(3) Uani 1 1 d . . .
O3 O 0.05246(16) 0.51718(18) 0.60893(13) 0.213(3) Uani 1 1 d . . .
O4 O 0.3808(2) 0.4838(2) 0.53933(12) 0.198(2) Uani 1 1 d . . .
O5 O 0.3289(2) 0.5185(2) 0.51169(11) 0.1750(19) Uani 1 1 d . . .
O6 O 0.2592(3) 0.4348(3) 0.51539(16) 0.293(4) Uani 1 1 d . . .
O7 O 0.1991(2) 0.35717(17) 0.66282(11) 0.183(2) Uani 1 1 d . . .
O8 O 0.2879(4) 0.3676(4) 0.6436(2) 0.239(5) Uani 1 1 d . . .
O9 O 0.3426(4) 0.4031(4) 0.6751(2) 0.334(5) Uani 1 1 d . . .
N2 N 0.2821(3) 0.4807(3) 0.42161(13) 0.185(3) Uani 1 1 d . . .
N4 N 0.3263(2) 0.5966(4) 0.37433(13) 0.209(3) Uani 1 1 d . . .
N5 N 0.3948(3) 0.1925(2) 0.64672(17) 0.223(4) Uani 1 1 d . . .
C1 C 0.21580(8) 0.53223(7) 0.61949(5) 0.132(3) Uani 1 1 d G . .
C2 C 0.16298(9) 0.50085(9) 0.62482(6) 0.205(4) Uani 1 1 d G . .
H2 H 0.1520 0.4877 0.6416 0.246 Uiso 1 1 calc R . .
C3 C 0.12629(8) 0.48865(10) 0.60554(7) 0.192(5) Uani 1 1 d G . .
C4 C 0.14242(9) 0.50784(10) 0.58094(6) 0.191(5) Uani 1 1 d G . .
C5 C 0.19524(9) 0.53921(8) 0.57561(6) 0.165(3) Uani 1 1 d G . .
H5 H 0.2063 0.5523 0.5588 0.197 Uiso 1 1 calc R . .
C6 C 0.23193(8) 0.55141(6) 0.59489(5) 0.150(3) Uani 1 1 d G . .
C7 C 0.28780(9) 0.58787(6) 0.58834(5) 0.1180(19) Uani 1 1 d G . .
H7A H 0.3065 0.6063 0.6041 0.142 Uiso 1 1 calc R . .
H7B H 0.2895 0.6144 0.5762 0.142 Uiso 1 1 calc R . .
C8 C 0.31628(8) 0.56164(7) 0.57649(5) 0.118(2) Uani 1 1 d G . .
C9 C 0.30965(10) 0.55309(9) 0.55002(5) 0.134(2) Uani 1 1 d G . .
H9 H 0.2921 0.5664 0.5400 0.161 Uiso 1 1 calc R . .
C10 C 0.33241(11) 0.52077(12) 0.53783(5) 0.152(3) Uani 1 1 d G . .
C11 C 0.35722(10) 0.50904(11) 0.55293(6) 0.139(3) Uani 1 1 d G . .
C12 C 0.36576(7) 0.51879(10) 0.57992(6) 0.146(2) Uani 1 1 d G . .
H12 H 0.3865 0.5089 0.5897 0.175 Uiso 1 1 calc R . .
C13 C 0.33946(7) 0.54562(7) 0.59118(5) 0.116(2) Uani 1 1 d G . .
C14 C 0.34799(7) 0.55146(8) 0.61970(5) 0.1229(19) Uani 1 1 d G . .
H14A H 0.3447 0.5813 0.6258 0.148 Uiso 1 1 calc R . .
H14B H 0.3836 0.5586 0.6238 0.148 Uiso 1 1 calc R . .
C15 C 0.30836(9) 0.50215(9) 0.63318(4) 0.118(2) Uani 1 1 d G . .
C16 C 0.31692(10) 0.46143(10) 0.63614(5) 0.150(3) Uani 1 1 d G . .
H16 H 0.3494 0.4655 0.6307 0.180 Uiso 1 1 calc R . .
C17 C 0.28189(12) 0.41627(10) 0.64630(5) 0.155(3) Uani 1 1 d G . .
C18 C 0.23625(12) 0.40721(10) 0.65391(5) 0.157(3) Uani 1 1 d G . .
C19 C 0.22316(11) 0.44795(9) 0.65144(4) 0.158(3) Uani 1 1 d G . .
H19 H 0.1896 0.4424 0.6559 0.189 Uiso 1 1 calc R . .
C20 C 0.26300(10) 0.49651(8) 0.64205(4) 0.125(2) Uani 1 1 d G . .
C21 C 0.24588(10) 0.53573(8) 0.64023(4) 0.134(2) Uani 1 1 d G . .
H21A H 0.2260 0.5332 0.6559 0.161 Uiso 1 1 calc R . .
H21B H 0.2774 0.5708 0.6401 0.161 Uiso 1 1 calc R . .
C22 C 0.12063(13) 0.51128(15) 0.53482(7) 0.290(9) Uani 1 1 d G . .
H22A H 0.1447 0.5490 0.5339 0.434 Uiso 1 1 calc R . .
H22B H 0.0892 0.5023 0.5249 0.434 Uiso 1 1 calc R . .
H22C H 0.1376 0.4928 0.5278 0.434 Uiso 1 1 calc R . .
C23 C 0.03224(9) 0.47231(15) 0.60516(10) 0.214(4) Uani 1 1 d G . .
C24 C -0.01448(13) 0.43227(15) 0.61149(10) 0.201(4) Uani 1 1 d G . .
C25 C -0.02568(13) 0.38072(15) 0.61145(6) 0.230(4) Uani 1 1 d G . .
H25 H 0.0017 0.3730 0.6095 0.276 Uiso 1 1 calc R . .
C26 C -0.07688(13) 0.34048(14) 0.61427(9) 0.219(4) Uani 1 1 d G . .
H26 H -0.0845 0.3052 0.6142 0.263 Uiso 1 1 calc R . .
N1 N -0.11687(12) 0.35178(16) 0.61714(9) 0.172(2) Uani 1 1 d G . .
C27 C -0.10568(14) 0.40333(18) 0.61718(8) 0.182(3) Uani 1 1 d G . .
H27 H -0.1330 0.4111 0.6191 0.218 Uiso 1 1 calc R . .
C28 C -0.05448(15) 0.44357(15) 0.61436(11) 0.197(4) Uani 1 1 d G . .
H28 H -0.0468 0.4788 0.6144 0.236 Uiso 1 1 calc R . .
C29 C 0.14362(18) 0.3425(2) 0.66662(13) 0.251(5) Uani 1 1 d G . .
H29A H 0.1418 0.3680 0.6780 0.376 Uiso 1 1 calc R . .
H29B H 0.1245 0.3078 0.6744 0.376 Uiso 1 1 calc R . .
H29C H 0.1279 0.3422 0.6501 0.376 Uiso 1 1 calc R . .
C30 C 0.3113(2) 0.3714(4) 0.6569(2) 0.223(9) Uani 1 1 d G . .
C31 C 0.3266(2) 0.32153(18) 0.66085(7) 0.189(4) Uani 1 1 d G . .
C32 C 0.3632(2) 0.31982(17) 0.67684(7) 0.542(19) Uani 1 1 d G . .
H32 H 0.3848 0.3488 0.6874 0.651 Uiso 1 1 calc R . .
C33 C 0.36842(19) 0.27568(17) 0.67732(7) 0.395(12) Uani 1 1 d G . .
H33 H 0.3935 0.2745 0.6882 0.473 Uiso 1 1 calc R . .
N3 N 0.33694(18) 0.23323(16) 0.66182(8) 0.251(5) Uani 1 1 d G . .
C34 C 0.30029(16) 0.23493(15) 0.64583(8) 0.489(16) Uani 1 1 d G . .
H34 H 0.2788 0.2059 0.6352 0.587 Uiso 1 1 calc R . .
C35 C 0.29511(16) 0.27908(17) 0.64535(8) 0.293(6) Uani 1 1 d G . .
H35 H 0.2701 0.2802 0.6344 0.351 Uiso 1 1 calc R . .
C36 C 0.41042(14) 0.47113(11) 0.55228(7) 0.267(7) Uani 1 1 d G . .
H36A H 0.4378 0.5021 0.5610 0.401 Uiso 1 1 calc R . .
H36B H 0.4264 0.4572 0.5406 0.401 Uiso 1 1 calc R . .
H36C H 0.3893 0.4445 0.5650 0.401 Uiso 1 1 calc R . .
C37 C 0.29170(14) 0.46555(13) 0.50495(7) 0.224(6) Uani 1 1 d G . .
C38 C 0.29435(14) 0.47921(13) 0.47472(7) 0.213(4) Uani 1 1 d G . .
C39 C 0.25244(14) 0.43039(14) 0.46040(8) 0.213(4) Uani 1 1 d G . .
H39 H 0.2279 0.3986 0.4683 0.255 Uiso 1 1 calc R . .
C40 C 0.25584(16) 0.43956(15) 0.43515(8) 0.196(4) Uani 1 1 d G . .
H40 H 0.2343 0.4093 0.4253 0.235 Uiso 1 1 calc R . .
C41 C 0.31653(16) 0.52882(14) 0.43168(7) 0.245(5) Uani 1 1 d G . .
H41 H 0.3345 0.5596 0.4217 0.295 Uiso 1 1 calc R . .
C42 C 0.32254(16) 0.52761(13) 0.45977(7) 0.237(5) Uani 1 1 d G . .
H42 H 0.3454 0.5592 0.4684 0.284 Uiso 1 1 calc R . .
C43 C 0.3213(2) 0.55149(19) 0.37503(8) 0.185(4) Uani 1 1 d G . .
C44 C 0.4280(3) 0.1986(2) 0.63471(8) 0.202(4) Uani 1 1 d G . .


_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 C43 1.735(5) . ?
Cu1 C44 1.936(8) 12_556 ?
Cu1 N2 2.073(7) . ?
Cu1 N1 2.16(4) 11_556 ?
Cu2 N5 1.894(6) 13_556 ?
Cu2 N5 1.894(6) . ?
Cu2 N3 1.936(3) . ?
Cu2 N3 1.936(3) 13_556 ?
Cu3 N4 1.978(9) 3_565 ?
Cu3 N4 1.979(9) 2_665 ?
Cu3 N4 1.979(9) . ?
O1 C22 1.417(10) . ?
O1 C4 1.411(8) . ?
O2 C23 1.399(6) . ?
O2 C3 1.527(5) . ?
O3 C23 1.169(5) . ?
O4 C36 1.303(7) . ?
O4 C11 1.439(6) . ?
O5 C10 1.369(6) . ?
O5 C37 1.437(6) . ?
O6 C37 1.084(7) . ?
O7 C18 1.411(5) . ?
O7 C29 1.489(6) . ?
O8 C30 0.944(12) . ?
O8 C17 1.545(10) . ?
O9 C30 1.330(12) . ?
N2 C40 1.281(7) . ?
N2 C41 1.376(7) . ?
N4 C43 1.269(9) . ?
N5 C44 1.104(6) . ?
C1 C21 1.3732 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.4941 . ?
C7 C8 1.5333 . ?
C8 C13 1.2689 . ?
C8 C9 1.4020 . ?
C9 C10 1.5557 . ?
C10 C11 1.2396 . ?
C11 C12 1.4367 . ?
C12 C13 1.4839 . ?
C13 C14 1.5067 . ?
C14 C15 1.5134 . ?
C15 C20 1.3497 . ?
C15 C16 1.3587 . ?
C16 C17 1.3260 . ?
C17 C18 1.3010 . ?
C18 C19 1.4450 . ?
C19 C20 1.4149 . ?
C20 C21 1.4839 . ?
C23 C24 1.337(5) . ?
C24 C25 1.3900 . ?
C24 C28 1.3900 . ?
C25 C26 1.3900 . ?
C26 N1 1.3900 . ?
N1 C27 1.3900 . ?
N1 Cu1 2.157(3) 12_556 ?
C27 C28 1.3900 . ?
C30 C31 1.760(8) . ?
C31 C32 1.3900 . ?
C31 C35 1.3900 . ?
C32 C33 1.3900 . ?
C33 N3 1.3900 . ?
N3 C34 1.3900 . ?
C34 C35 1.3900 . ?
C37 C38 1.6224 . ?
C38 C42 1.4711 . ?
C38 C39 1.5475 . ?
C39 C40 1.3407 . ?
C41 C42 1.4811 . ?
C44 Cu1 1.936(4) 11_556 ?

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
C43 Cu1 C44 129.90(9) . 12_556 ?
C43 Cu1 N2 105.5(3) . . ?
C44 Cu1 N2 112.3(2) 12_556 . ?
C43 Cu1 N1 101.9(9) . 11_556 ?
C44 Cu1 N1 108.5(7) 12_556 11_556 ?
N2 Cu1 N1 91.7(5) . 11_556 ?
N5 Cu2 N5 180.0(5) 13_556 . ?
N5 Cu2 N3 92.04(18) 13_556 . ?
N5 Cu2 N3 87.96(18) . . ?
N5 Cu2 N3 88.0(2) 13_556 13_556 ?
N5 Cu2 N3 92.1(2) . 13_556 ?
N3 Cu2 N3 179.99(15) . 13_556 ?
N4 Cu3 N4 119.92(2) 3_565 2_665 ?
N4 Cu3 N4 119.92(2) 3_565 . ?
N4 Cu3 N4 119.92(2) 2_665 . ?
C22 O1 C4 125.2(5) . . ?
C23 O2 C3 123.3(4) . . ?
C36 O4 C11 117.6(5) . . ?
C10 O5 C37 107.3(4) . . ?
C18 O7 C29 121.1(4) . . ?
C30 O8 C17 103.9(12) . . ?
C40 N2 C41 123.8(6) . . ?
C40 N2 Cu1 127.3(4) . . ?
C41 N2 Cu1 108.4(4) . . ?
C43 N4 Cu3 179.4(6) . . ?
C44 N5 Cu2 167.7(6) . . ?
C21 C1 C2 111.3 . . ?
C21 C1 C6 128.4 . . ?
C2 C1 C6 120.0 . . ?
C1 C2 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 O2 131.4(3) . . ?
C4 C3 O2 108.5(3) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 O1 122.2(4) . . ?
C5 C4 O1 117.8(4) . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 117.4 . . ?
C1 C6 C7 122.5 . . ?
C6 C7 C8 114.7 . . ?
C13 C8 C9 125.6 . . ?
C13 C8 C7 118.8 . . ?
C9 C8 C7 115.3 . . ?
C8 C9 C10 116.8 . . ?
C11 C10 O5 131.4(3) . . ?
C11 C10 C9 114.3 . . ?
O5 C10 C9 113.2(3) . . ?
C10 C11 C12 129.6 . . ?
C10 C11 O4 109.9(3) . . ?
C12 C11 O4 120.5(3) . . ?
C11 C12 C13 114.2 . . ?
C8 C13 C12 119.1 . . ?
C8 C13 C14 130.3 . . ?
C12 C13 C14 110.5 . . ?
C13 C14 C15 110.2 . . ?
C20 C15 C16 117.8 . . ?
C20 C15 C14 121.5 . . ?
C16 C15 C14 120.7 . . ?
C17 C16 C15 122.8 . . ?
C18 C17 C16 122.6 . . ?
C18 C17 O8 115.3(4) . . ?
C16 C17 O8 120.5(4) . . ?
C17 C18 O7 120.0(2) . . ?
C17 C18 C19 119.0 . . ?
O7 C18 C19 120.9(2) . . ?
C20 C19 C18 116.3 . . ?
C15 C20 C19 121.1 . . ?
C15 C20 C21 126.1 . . ?
C19 C20 C21 112.3 . . ?
C1 C21 C20 117.0 . . ?
O3 C23 C24 132.9(4) . . ?
O3 C23 O2 113.1(4) . . ?
C24 C23 O2 106.6(4) . . ?
C23 C24 C25 123.1(3) . . ?
C23 C24 C28 116.2(3) . . ?
C25 C24 C28 120.0 . . ?
C24 C25 C26 120.0 . . ?
N1 C26 C25 120.0 . . ?
C26 N1 C27 120.0 . . ?
C26 N1 Cu1 119.28(18) . 12_556 ?
C27 N1 Cu1 120.47(17) . 12_556 ?
N1 C27 C28 120.0 . . ?
C27 C28 C24 120.0 . . ?
O8 C30 O9 144.9(13) . . ?
O8 C30 C31 117.7(13) . . ?
O9 C30 C31 97.3(5) . . ?
C32 C31 C35 120.0 . . ?
C32 C31 C30 129.4(4) . . ?
C35 C31 C30 110.6(4) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 N3 120.0 . . ?
C34 N3 C33 120.0 . . ?
C34 N3 Cu2 117.95(17) . . ?
C33 N3 Cu2 120.97(17) . . ?
N3 C34 C35 120.0 . . ?
C34 C35 C31 120.0 . . ?
O6 C37 O5 131.8(6) . . ?
O6 C37 C38 127.7(5) . . ?
O5 C37 C38 93.0(3) . . ?
C42 C38 C39 116.9 . . ?
C42 C38 C37 133.9 . . ?
C39 C38 C37 108.8 . . ?
C40 C39 C38 110.1 . . ?
N2 C40 C39 133.2(3) . . ?
N2 C41 C42 112.9(3) . . ?
C38 C42 C41 122.2 . . ?
N4 C43 Cu1 154.2(5) . . ?
N5 C44 Cu1 167.4(4) . 11_556 ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        51.44
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.046
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 28 38 ' '
2 0.499 -0.063 0.115 24854 5881 ' '
3 0.667 0.333 0.333 28 38 ' '
4 0.333 0.667 0.667 28 38 ' '
_platon_squeeze_details          
;
;
# start Validation Reply Form
_vrf_THETM01_c__                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Small, weakly diffracting crystals
;
_vrf_PLAT241_c__                 
;
PROBLEM: High      Ueq as Compared to Neighbors for .....        C32 Check 
RESPONSE: Probable dynamic disorder however data too weak to be 
able to adequately model this
;
_vrf_PLAT242_c__                 
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....        C31 Check 
RESPONSE: Probable dynamic disorder however data too weak to be 
able to adequately model this
;
_vrf_PLAT369_c__                 
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C30    -   C31    ...       1.76 Ang.  
RESPONSE: Attached py group shows signs of disorder, data too 
weak to adequately model
;
# end Validation Reply Form
####################################################################### 
# 
# 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_c:
_database_code_depnum_ccdc_archive 'CCDC 1401251'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 tris(4-pyridyl-methyl)cyclotriguaiacyclene copper triflate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C168 H156 Cu3 F0 N12 O27 S0'
_chemical_formula_weight         2965.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   57.029(2)
_cell_length_b                   34.131(3)
_cell_length_c                   24.4704(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.496(2)
_cell_angle_gamma                90.00
_cell_volume                     47412(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needles
_exptl_crystal_colour            lilac
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6204
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9655
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Agilent Supernova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41076
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         44.49
_reflns_number_total             18507
_reflns_number_gt                11082
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          SQUEEZE

_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)+(0.1597P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18507
_refine_ls_number_parameters     953
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0900
_refine_ls_wR_factor_ref         0.2508
_refine_ls_wR_factor_gt          0.2352
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.946
_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
Cu1 Cu 0.217143(14) -0.13431(2) 0.27670(3) 0.0817(3) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.20725(5) 0.2500 0.1137(5) Uani 1 2 d S . .
O1 O 0.22476(8) 0.07326(13) 0.1015(2) 0.1333(17) Uani 1 1 d . . .
O2 O 0.19120(7) 0.02132(13) 0.10288(19) 0.1077(13) Uani 1 1 d . . .
O3 O 0.15740(8) 0.27882(13) 0.05673(19) 0.1175(14) Uani 1 1 d . . .
O4 O 0.20092(8) 0.25745(10) 0.06363(15) 0.0895(11) Uani 1 1 d . . .
O5 O 0.08192(9) 0.07072(16) 0.0685(2) 0.1354(16) Uani 1 1 d . . .
O6 O 0.07220(7) 0.14467(16) 0.0627(2) 0.1244(15) Uani 1 1 d . . .
O7 O 0.13945(7) 0.03128(10) 0.44090(14) 0.0788(10) Uani 1 1 d . . .
O8 O 0.18365(6) 0.01722(11) 0.43747(13) 0.0762(10) Uani 1 1 d . . .
O9 O 0.25912(7) 0.16281(12) 0.41643(16) 0.0930(11) Uani 1 1 d . . .
O10 O 0.24408(6) 0.23542(12) 0.41156(15) 0.0843(11) Uani 1 1 d . . .
O11 O 0.13080(7) 0.27060(17) 0.4172(2) 0.1367(18) Uani 1 1 d . . .
O12 O 0.10052(8) 0.21553(13) 0.42888(18) 0.1108(14) Uani 1 1 d . . .
O25 O 0.18188(7) -0.16865(11) 0.28049(14) 0.1048(13) Uani 1 1 d . . .
O27 O 0.0000 0.2778(2) 0.2500 0.139(2) Uani 1 2 d S . .
N1 N 0.20278(11) -0.09489(15) 0.22261(18) 0.0791(13) Uani 1 1 d . . .
N2 N 0.26472(12) 0.32640(14) 0.17211(19) 0.0864(14) Uani 1 1 d . . .
N3 N 0.02350(9) 0.2035(2) 0.1960(3) 0.1172(19) Uani 1 1 d . . .
N4 N 0.21292(10) -0.09620(13) 0.33731(19) 0.0792(13) Uani 1 1 d . . .
N5 N 0.27011(9) 0.33772(15) 0.28573(18) 0.0738(12) Uani 1 1 d . . .
N6 N 0.02537(9) 0.2034(2) 0.3111(3) 0.1011(17) Uani 1 1 d . . .
C1 C 0.16664(10) 0.08053(18) -0.0160(2) 0.0699(15) Uani 1 1 d . . .
C2 C 0.16913(11) 0.05101(16) 0.0244(3) 0.0732(15) Uani 1 1 d . . .
H2 H 0.1570 0.0320 0.0250 0.088 Uiso 1 1 calc R . .
C3 C 0.18779(13) 0.04824(19) 0.0621(2) 0.0782(16) Uani 1 1 d . . .
C4 C 0.20612(12) 0.0764(2) 0.0591(2) 0.0860(17) Uani 1 1 d . . .
C5 C 0.20469(10) 0.10552(17) 0.0200(3) 0.0761(16) Uani 1 1 d . . .
H5 H 0.2172 0.1238 0.0185 0.091 Uiso 1 1 calc R . .
C6 C 0.18546(12) 0.10774(16) -0.0161(2) 0.0714(15) Uani 1 1 d . . .
C7 C 0.18401(9) 0.14240(16) -0.0572(2) 0.0711(15) Uani 1 1 d . . .
H7A H 0.1998 0.1475 -0.0695 0.085 Uiso 1 1 calc R . .
H7B H 0.1731 0.1357 -0.0898 0.085 Uiso 1 1 calc R . .
C8 C 0.17550(11) 0.17780(17) -0.0308(2) 0.0691(14) Uani 1 1 d . . .
C9 C 0.19204(10) 0.20066(19) 0.0024(2) 0.0744(15) Uani 1 1 d . . .
H9 H 0.2081 0.1928 0.0066 0.089 Uiso 1 1 calc R . .
C10 C 0.18522(13) 0.23521(19) 0.0297(2) 0.0762(16) Uani 1 1 d . . .
C11 C 0.16210(15) 0.24404(19) 0.0261(2) 0.0843(17) Uani 1 1 d . . .
C12 C 0.14503(12) 0.2236(2) -0.0055(2) 0.0841(17) Uani 1 1 d . . .
H12 H 0.1291 0.2319 -0.0082 0.101 Uiso 1 1 calc R . .
C13 C 0.15162(11) 0.1902(2) -0.0335(2) 0.0779(16) Uani 1 1 d . . .
C14 C 0.13224(10) 0.16812(15) -0.0679(2) 0.0729(15) Uani 1 1 d . . .
H14A H 0.1211 0.1872 -0.0865 0.087 Uiso 1 1 calc R . .
H14B H 0.1393 0.1529 -0.0966 0.087 Uiso 1 1 calc R . .
C15 C 0.11896(10) 0.1408(2) -0.0341(2) 0.0782(16) Uani 1 1 d . . .
C16 C 0.10121(10) 0.15700(17) -0.0047(3) 0.0815(17) Uani 1 1 d . . .
H16 H 0.0974 0.1841 -0.0079 0.098 Uiso 1 1 calc R . .
C17 C 0.08930(12) 0.1327(3) 0.0291(3) 0.103(2) Uani 1 1 d . . .
C18 C 0.09475(13) 0.0905(2) 0.0326(3) 0.100(2) Uani 1 1 d . . .
C19 C 0.11160(13) 0.07645(18) 0.0047(3) 0.0915(18) Uani 1 1 d . . .
H19 H 0.1149 0.0492 0.0078 0.110 Uiso 1 1 calc R . .
C20 C 0.12506(10) 0.0988(2) -0.0293(2) 0.0769(16) Uani 1 1 d . . .
C21 C 0.14405(9) 0.08065(15) -0.0550(2) 0.0679(14) Uani 1 1 d . . .
H13A H 0.1468 0.0951 -0.0889 0.081 Uiso 1 1 calc R . .
H13B H 0.1397 0.0534 -0.0654 0.081 Uiso 1 1 calc R . .
C22 C 0.24437(14) 0.1007(2) 0.1004(3) 0.145(3) Uani 1 1 d . . .
H14G H 0.2394 0.1267 0.1121 0.217 Uiso 1 1 calc R . .
H14H H 0.2491 0.1024 0.0630 0.217 Uiso 1 1 calc R . .
H14I H 0.2577 0.0916 0.1253 0.217 Uiso 1 1 calc R . .
C23 C 0.17395(10) -0.00816(17) 0.1070(2) 0.0779(16) Uani 1 1 d . . .
H14J H 0.1701 -0.0209 0.0709 0.093 Uiso 1 1 calc R . .
H14K H 0.1594 0.0035 0.1187 0.093 Uiso 1 1 calc R . .
C24 C 0.18365(11) -0.0374(2) 0.1480(2) 0.0729(15) Uani 1 1 d . . .
C25 C 0.17127(10) -0.07012(19) 0.1565(2) 0.0701(15) Uani 1 1 d . . .
H25 H 0.1559 -0.0735 0.1384 0.084 Uiso 1 1 calc R . .
C26 C 0.18141(14) -0.09977(18) 0.1927(3) 0.0899(19) Uani 1 1 d . . .
H26 H 0.1731 -0.1236 0.1961 0.108 Uiso 1 1 calc R . .
C27 C 0.21470(11) -0.0620(2) 0.2150(2) 0.0886(18) Uani 1 1 d . . .
H27 H 0.2297 -0.0592 0.2352 0.106 Uiso 1 1 calc R . .
C28 C 0.20691(12) -0.03048(19) 0.1792(2) 0.0971(19) Uani 1 1 d . . .
H28 H 0.2158 -0.0073 0.1756 0.117 Uiso 1 1 calc R . .
C29 C 0.13283(13) 0.2898(2) 0.0547(4) 0.182(4) Uani 1 1 d . . .
H16A H 0.1243 0.2705 0.0750 0.273 Uiso 1 1 calc R . .
H16B H 0.1260 0.2907 0.0164 0.273 Uiso 1 1 calc R . .
H16C H 0.1315 0.3157 0.0715 0.273 Uiso 1 1 calc R . .
C30 C 0.22567(11) 0.24874(16) 0.0621(2) 0.0882(17) Uani 1 1 d . . .
H16D H 0.2303 0.2521 0.0244 0.106 Uiso 1 1 calc R . .
H16E H 0.2291 0.2214 0.0740 0.106 Uiso 1 1 calc R . .
C31 C 0.23901(12) 0.27734(18) 0.1012(2) 0.0779(16) Uani 1 1 d . . .
C32 C 0.22845(11) 0.30358(19) 0.1340(3) 0.0856(17) Uani 1 1 d . . .
H32 H 0.2118 0.3051 0.1316 0.103 Uiso 1 1 calc R . .
C33 C 0.24138(14) 0.32716(17) 0.1694(2) 0.0871(17) Uani 1 1 d . . .
H33 H 0.2337 0.3444 0.1926 0.105 Uiso 1 1 calc R . .
C34 C 0.27619(11) 0.30196(17) 0.1395(2) 0.0773(16) Uani 1 1 d . . .
H34 H 0.2929 0.3024 0.1405 0.093 Uiso 1 1 calc R . .
C35 C 0.26314(12) 0.27675(17) 0.1053(2) 0.0753(15) Uani 1 1 d . . .
H35 H 0.2710 0.2585 0.0840 0.090 Uiso 1 1 calc R . .
C36 C 0.08687(16) 0.0299(3) 0.0749(4) 0.192(4) Uani 1 1 d . . .
H15A H 0.1008 0.0263 0.1013 0.288 Uiso 1 1 calc R . .
H15B H 0.0899 0.0187 0.0394 0.288 Uiso 1 1 calc R . .
H15C H 0.0733 0.0167 0.0885 0.288 Uiso 1 1 calc R . .
C37 C 0.06998(11) 0.1874(2) 0.0668(3) 0.109(2) Uani 1 1 d . . .
H15D H 0.0628 0.1988 0.0318 0.131 Uiso 1 1 calc R . .
H15E H 0.0855 0.1998 0.0766 0.131 Uiso 1 1 calc R . .
C38 C 0.05432(12) 0.1926(2) 0.1112(3) 0.0957(19) Uani 1 1 d . . .
C39 C 0.03992(14) 0.2240(2) 0.1102(3) 0.112(2) Uani 1 1 d . . .
H39 H 0.0398 0.2419 0.0805 0.134 Uiso 1 1 calc R . .
C40 C 0.02462(12) 0.2311(3) 0.1528(4) 0.128(2) Uani 1 1 d . . .
H40 H 0.0153 0.2542 0.1519 0.154 Uiso 1 1 calc R . .
C41 C 0.03874(15) 0.1725(3) 0.1967(3) 0.134(3) Uani 1 1 d . . .
H160 H 0.0388 0.1540 0.2258 0.161 Uiso 1 1 calc R . .
C42 C 0.05404(13) 0.1670(2) 0.1570(4) 0.124(2) Uani 1 1 d . . .
H42 H 0.0647 0.1455 0.1603 0.149 Uiso 1 1 calc R . .
C43 C 0.16433(11) 0.11113(15) 0.53235(18) 0.0597(14) Uani 1 1 d . . .
C44 C 0.14686(10) 0.08720(17) 0.5029(2) 0.0699(14) Uani 1 1 d . . .
H44 H 0.1306 0.0920 0.5048 0.084 Uiso 1 1 calc R . .
C45 C 0.15462(11) 0.05576(17) 0.4704(2) 0.0681(15) Uani 1 1 d . . .
C46 C 0.17902(11) 0.04861(16) 0.4700(2) 0.0565(13) Uani 1 1 d . . .
C47 C 0.19447(9) 0.07134(17) 0.4991(2) 0.0642(14) Uani 1 1 d . . .
H47 H 0.2108 0.0661 0.4981 0.077 Uiso 1 1 calc R . .
C48 C 0.18776(9) 0.10321(15) 0.53173(19) 0.0538(13) Uani 1 1 d . . .
C49 C 0.20740(9) 0.12799(14) 0.5603(2) 0.0690(15) Uani 1 1 d . . .
H10A H 0.2204 0.1105 0.5745 0.083 Uiso 1 1 calc R . .
H10B H 0.2014 0.1413 0.5920 0.083 Uiso 1 1 calc R . .
C50 C 0.21708(9) 0.15873(17) 0.5232(2) 0.0618(13) Uani 1 1 d . . .
C51 C 0.23308(10) 0.14697(16) 0.4885(2) 0.0689(14) Uani 1 1 d . . .
H51 H 0.2381 0.1204 0.4894 0.083 Uiso 1 1 calc R . .
C52 C 0.24220(10) 0.1728(2) 0.4519(2) 0.0735(15) Uani 1 1 d . . .
C53 C 0.23393(11) 0.2111(2) 0.4491(2) 0.0732(15) Uani 1 1 d . . .
C54 C 0.21807(9) 0.22348(16) 0.4849(2) 0.0684(14) Uani 1 1 d . . .
H54 H 0.2134 0.2502 0.4848 0.082 Uiso 1 1 calc R . .
C55 C 0.20866(9) 0.19719(17) 0.5212(2) 0.0590(13) Uani 1 1 d . . .
C56 C 0.18985(10) 0.21330(15) 0.5545(2) 0.0786(16) Uani 1 1 d . . .
H56A H 0.1935 0.2409 0.5641 0.094 Uiso 1 1 calc R . .
H56B H 0.1899 0.1983 0.5891 0.094 Uiso 1 1 calc R . .
C57 C 0.16515(9) 0.21108(18) 0.5230(2) 0.0572(13) Uani 1 1 d . . .
C58 C 0.15883(12) 0.24182(18) 0.4878(3) 0.0956(19) Uani 1 1 d . . .
H58 H 0.1691 0.2638 0.4872 0.115 Uiso 1 1 calc R . .
C59 C 0.13731(13) 0.2416(2) 0.4523(3) 0.0903(18) Uani 1 1 d . . .
C60 C 0.12196(12) 0.2131(2) 0.4594(3) 0.0884(18) Uani 1 1 d . . .
C61 C 0.12860(11) 0.18292(17) 0.4973(3) 0.0778(16) Uani 1 1 d . . .
H61 H 0.1178 0.1621 0.5007 0.093 Uiso 1 1 calc R . .
C62 C 0.14928(11) 0.18158(17) 0.5291(2) 0.0580(13) Uani 1 1 d . . .
C63 C 0.15424(9) 0.14538(16) 0.5633(2) 0.0722(15) Uani 1 1 d . . .
H63A H 0.1394 0.1367 0.5776 0.087 Uiso 1 1 calc R . .
H63B H 0.1655 0.1521 0.5951 0.087 Uiso 1 1 calc R . .
C64 C 0.11443(10) 0.03573(17) 0.4453(3) 0.105(2) Uani 1 1 d . . .
H10C H 0.1096 0.0625 0.4352 0.157 Uiso 1 1 calc R . .
H10D H 0.1111 0.0305 0.4832 0.157 Uiso 1 1 calc R . .
H10E H 0.1057 0.0172 0.4206 0.157 Uiso 1 1 calc R . .
C65 C 0.20762(9) 0.00172(18) 0.4436(2) 0.0859(17) Uani 1 1 d . . .
H10F H 0.2189 0.0218 0.4331 0.103 Uiso 1 1 calc R . .
H10G H 0.2121 -0.0059 0.4822 0.103 Uiso 1 1 calc R . .
C66 C 0.20804(11) -0.03189(16) 0.4082(2) 0.0654(14) Uani 1 1 d . . .
C67 C 0.23030(11) -0.05301(18) 0.4092(2) 0.0834(16) Uani 1 1 d . . .
H67 H 0.2436 -0.0457 0.4334 0.100 Uiso 1 1 calc R . .
C68 C 0.23129(11) -0.08442(18) 0.3730(3) 0.0815(16) Uani 1 1 d . . .
H68 H 0.2457 -0.0984 0.3733 0.098 Uiso 1 1 calc R . .
C69 C 0.19304(11) -0.0747(2) 0.3396(2) 0.0805(17) Uani 1 1 d . . .
H69 H 0.1799 -0.0822 0.3151 0.097 Uiso 1 1 calc R . .
C70 C 0.18973(10) -0.04422(16) 0.3722(2) 0.0618(14) Uani 1 1 d . . .
H70 H 0.1749 -0.0313 0.3704 0.074 Uiso 1 1 calc R . .
C71 C 0.26386(15) 0.12176(19) 0.4073(3) 0.148(3) Uani 1 1 d . . .
H12A H 0.2490 0.1078 0.3982 0.222 Uiso 1 1 calc R . .
H12B H 0.2721 0.1105 0.4407 0.222 Uiso 1 1 calc R . .
H12C H 0.2738 0.1192 0.3770 0.222 Uiso 1 1 calc R . .
C72 C 0.23579(8) 0.27540(14) 0.4086(2) 0.0631(14) Uani 1 1 d . . .
H12D H 0.2388 0.2881 0.4450 0.076 Uiso 1 1 calc R . .
H12E H 0.2186 0.2760 0.3977 0.076 Uiso 1 1 calc R . .
C73 C 0.24852(11) 0.2965(2) 0.3675(2) 0.0846(17) Uani 1 1 d . . .
C74 C 0.26573(10) 0.27745(18) 0.3356(3) 0.0905(18) Uani 1 1 d . . .
H74 H 0.2697 0.2507 0.3420 0.109 Uiso 1 1 calc R . .
C75 C 0.27633(10) 0.2987(2) 0.2953(2) 0.0870(19) Uani 1 1 d . . .
H75 H 0.2877 0.2866 0.2749 0.104 Uiso 1 1 calc R . .
C76 C 0.25472(12) 0.35445(16) 0.3148(3) 0.0827(17) Uani 1 1 d . . .
H76 H 0.2512 0.3813 0.3082 0.099 Uiso 1 1 calc R . .
C77 C 0.24301(10) 0.3348(2) 0.3557(2) 0.0827(16) Uani 1 1 d . . .
H77 H 0.2315 0.3480 0.3745 0.099 Uiso 1 1 calc R . .
C78 C 0.14715(14) 0.3025(2) 0.4113(4) 0.186(4) Uani 1 1 d . . .
H11A H 0.1610 0.2926 0.3947 0.278 Uiso 1 1 calc R . .
H11B H 0.1521 0.3136 0.4474 0.278 Uiso 1 1 calc R . .
H11C H 0.1394 0.3228 0.3876 0.278 Uiso 1 1 calc R . .
C79 C 0.08349(11) 0.18440(19) 0.4335(3) 0.0981(19) Uani 1 1 d . . .
H11D H 0.0780 0.1843 0.4707 0.118 Uiso 1 1 calc R . .
H11E H 0.0907 0.1586 0.4270 0.118 Uiso 1 1 calc R . .
C80 C 0.06362(11) 0.1921(2) 0.3916(3) 0.0940(19) Uani 1 1 d . . .
C81 C 0.06360(10) 0.2258(2) 0.3578(3) 0.102(2) Uani 1 1 d . . .
H81 H 0.0758 0.2449 0.3616 0.123 Uiso 1 1 calc R . .
C82 C 0.04289(15) 0.2289(2) 0.3156(3) 0.116(2) Uani 1 1 d . . .
H82 H 0.0423 0.2503 0.2908 0.139 Uiso 1 1 calc R . .
C83 C 0.02563(11) 0.1749(3) 0.3467(4) 0.126(3) Uani 1 1 d . . .
H83 H 0.0124 0.1580 0.3455 0.151 Uiso 1 1 calc R . .
C84 C 0.04469(15) 0.1679(2) 0.3869(3) 0.119(2) Uani 1 1 d . . .
H84 H 0.0442 0.1461 0.4109 0.143 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
Cu1 N5 1.997(4) 4_545 ?
Cu1 N4 2.004(5) . ?
Cu1 N1 2.006(4) . ?
Cu1 N2 2.047(5) 4_545 ?
Cu1 O25 2.337(4) . ?
Cu2 N3 1.975(6) 2 ?
Cu2 N3 1.975(6) . ?
Cu2 N6 1.982(6) 2 ?
Cu2 N6 1.982(6) . ?
Cu2 O27 2.407(8) . ?
O1 C4 1.417(6) . ?
O1 C22 1.462(7) . ?
O2 C3 1.357(6) . ?
O2 C23 1.417(6) . ?
O3 C11 1.442(7) . ?
O3 C29 1.447(7) . ?
O4 C10 1.387(6) . ?
O4 C30 1.447(6) . ?
O5 C18 1.373(7) . ?
O5 C36 1.428(8) . ?
O6 C17 1.395(7) . ?
O6 C37 1.469(7) . ?
O7 C45 1.360(6) . ?
O7 C64 1.449(6) . ?
O8 C46 1.376(6) . ?
O8 C65 1.460(6) . ?
O9 C52 1.401(6) . ?
O9 C71 1.448(7) . ?
O10 C53 1.403(6) . ?
O10 C72 1.444(5) . ?
O11 C59 1.339(6) . ?
O11 C78 1.450(7) . ?
O12 C60 1.373(6) . ?
O12 C79 1.451(6) . ?
N1 C27 1.336(7) . ?
N1 C26 1.371(7) . ?
N2 C33 1.327(7) . ?
N2 C34 1.363(6) . ?
N2 Cu1 2.047(5) 4 ?
N3 C41 1.369(8) . ?
N3 C40 1.422(8) . ?
N4 C69 1.357(7) . ?
N4 C68 1.359(6) . ?
N5 C76 1.313(7) . ?
N5 C75 1.392(7) . ?
N5 Cu1 1.997(4) 4 ?
N6 C83 1.307(9) . ?
N6 C82 1.321(8) . ?
C1 C2 1.409(7) . ?
C1 C6 1.420(7) . ?
C1 C21 1.528(7) . ?
C2 C3 1.343(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.428(8) . ?
C4 C5 1.376(7) . ?
C5 C6 1.343(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.549(7) . ?
C7 C8 1.473(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.419(7) . ?
C8 C13 1.422(7) . ?
C9 C10 1.428(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.347(7) . ?
C11 C12 1.375(8) . ?
C12 C13 1.399(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.523(7) . ?
C14 C15 1.498(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.410(7) . ?
C15 C20 1.477(7) . ?
C16 C17 1.393(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.474(8) . ?
C18 C19 1.321(8) . ?
C19 C20 1.409(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.444(7) . ?
C21 H13A 0.9900 . ?
C21 H13B 0.9900 . ?
C22 H14G 0.9800 . ?
C22 H14H 0.9800 . ?
C22 H14I 0.9800 . ?
C23 C24 1.483(7) . ?
C23 H14J 0.9900 . ?
C23 H14K 0.9900 . ?
C24 C25 1.349(7) . ?
C24 C28 1.484(7) . ?
C25 C26 1.430(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.431(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H16A 0.9800 . ?
C29 H16B 0.9800 . ?
C29 H16C 0.9800 . ?
C30 C31 1.519(7) . ?
C30 H16D 0.9900 . ?
C30 H16E 0.9900 . ?
C31 C35 1.371(7) . ?
C31 C32 1.379(7) . ?
C32 C33 1.349(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.370(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H15A 0.9800 . ?
C36 H15B 0.9800 . ?
C36 H15C 0.9800 . ?
C37 C38 1.483(8) . ?
C37 H15D 0.9900 . ?
C37 H15E 0.9900 . ?
C38 C39 1.347(8) . ?
C38 C42 1.423(9) . ?
C39 C40 1.442(9) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.379(9) . ?
C41 H160 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.365(6) . ?
C43 C44 1.429(6) . ?
C43 C63 1.534(7) . ?
C44 C45 1.430(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.414(7) . ?
C46 C47 1.329(6) . ?
C47 C48 1.423(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.519(6) . ?
C49 C50 1.524(6) . ?
C49 H10A 0.9900 . ?
C49 H10B 0.9900 . ?
C50 C51 1.365(6) . ?
C50 C55 1.397(6) . ?
C51 C52 1.394(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.389(7) . ?
C53 C54 1.382(7) . ?
C54 C55 1.405(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.511(7) . ?
C56 C57 1.542(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C62 1.372(6) . ?
C57 C58 1.382(7) . ?
C58 C59 1.435(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.332(7) . ?
C60 C61 1.413(7) . ?
C61 C62 1.349(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.503(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H10C 0.9800 . ?
C64 H10D 0.9800 . ?
C64 H10E 0.9800 . ?
C65 C66 1.439(7) . ?
C65 H10F 0.9900 . ?
C65 H10G 0.9900 . ?
C66 C70 1.367(6) . ?
C66 C67 1.458(7) . ?
C67 C68 1.395(7) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.334(7) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 H12A 0.9800 . ?
C71 H12B 0.9800 . ?
C71 H12C 0.9800 . ?
C72 C73 1.482(7) . ?
C72 H12D 0.9900 . ?
C72 H12E 0.9900 . ?
C73 C77 1.369(7) . ?
C73 C74 1.463(7) . ?
C74 C75 1.405(7) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.423(7) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 H11A 0.9800 . ?
C78 H11B 0.9800 . ?
C78 H11C 0.9800 . ?
C79 C80 1.479(8) . ?
C79 H11D 0.9900 . ?
C79 H11E 0.9900 . ?
C80 C84 1.355(8) . ?
C80 C81 1.415(8) . ?
C81 C82 1.496(8) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.415(9) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cu1 N4 162.7(2) 4_545 . ?
N5 Cu1 N1 88.35(17) 4_545 . ?
N4 Cu1 N1 89.01(19) . . ?
N5 Cu1 N2 87.43(18) 4_545 4_545 ?
N4 Cu1 N2 93.55(19) . 4_545 ?
N1 Cu1 N2 173.5(3) . 4_545 ?
N5 Cu1 O25 99.68(19) 4_545 . ?
N4 Cu1 O25 97.54(18) . . ?
N1 Cu1 O25 93.7(2) . . ?
N2 Cu1 O25 91.9(2) 4_545 . ?
N3 Cu2 N3 172.6(4) 2 . ?
N3 Cu2 N6 90.4(2) 2 2 ?
N3 Cu2 N6 89.1(2) . 2 ?
N3 Cu2 N6 89.1(2) 2 . ?
N3 Cu2 N6 90.4(2) . . ?
N6 Cu2 N6 172.5(4) 2 . ?
N3 Cu2 O27 93.7(2) 2 . ?
N3 Cu2 O27 93.7(2) . . ?
N6 Cu2 O27 93.8(2) 2 . ?
N6 Cu2 O27 93.8(2) . . ?
C4 O1 C22 117.3(5) . . ?
C3 O2 C23 118.8(5) . . ?
C11 O3 C29 115.1(5) . . ?
C10 O4 C30 116.6(4) . . ?
C18 O5 C36 116.0(6) . . ?
C17 O6 C37 113.6(6) . . ?
C45 O7 C64 118.5(4) . . ?
C46 O8 C65 116.9(4) . . ?
C52 O9 C71 118.8(5) . . ?
C53 O10 C72 115.9(4) . . ?
C59 O11 C78 118.6(5) . . ?
C60 O12 C79 118.7(5) . . ?
C27 N1 C26 117.8(5) . . ?
C27 N1 Cu1 118.4(5) . . ?
C26 N1 Cu1 123.9(5) . . ?
C33 N2 C34 121.2(5) . . ?
C33 N2 Cu1 117.6(5) . 4 ?
C34 N2 Cu1 121.1(5) . 4 ?
C41 N3 C40 116.6(6) . . ?
C41 N3 Cu2 120.8(6) . . ?
C40 N3 Cu2 122.5(5) . . ?
C69 N4 C68 114.1(5) . . ?
C69 N4 Cu1 122.9(4) . . ?
C68 N4 Cu1 121.8(4) . . ?
C76 N5 C75 119.8(5) . . ?
C76 N5 Cu1 121.2(5) . 4 ?
C75 N5 Cu1 118.8(4) . 4 ?
C83 N6 C82 118.3(6) . . ?
C83 N6 Cu2 120.8(5) . . ?
C82 N6 Cu2 120.8(6) . . ?
C2 C1 C6 116.3(5) . . ?
C2 C1 C21 117.5(5) . . ?
C6 C1 C21 126.1(6) . . ?
C3 C2 C1 123.5(5) . . ?
C3 C2 H2 118.2 . . ?
C1 C2 H2 118.2 . . ?
C2 C3 O2 127.0(6) . . ?
C2 C3 C4 117.0(6) . . ?
O2 C3 C4 116.1(6) . . ?
C5 C4 O1 123.7(7) . . ?
C5 C4 C3 121.8(5) . . ?
O1 C4 C3 114.4(6) . . ?
C6 C5 C4 119.2(5) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C1 122.1(5) . . ?
C5 C6 C7 117.3(5) . . ?
C1 C6 C7 120.5(6) . . ?
C8 C7 C6 110.0(4) . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 C13 116.3(5) . . ?
C9 C8 C7 118.2(5) . . ?
C13 C8 C7 125.3(6) . . ?
C8 C9 C10 121.8(5) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C11 C10 O4 119.2(6) . . ?
C11 C10 C9 117.6(6) . . ?
O4 C10 C9 122.9(6) . . ?
C10 C11 C12 124.0(6) . . ?
C10 C11 O3 112.3(7) . . ?
C12 C11 O3 123.6(7) . . ?
C11 C12 C13 118.7(6) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C8 121.4(6) . . ?
C12 C13 C14 117.3(6) . . ?
C8 C13 C14 121.3(6) . . ?
C15 C14 C13 112.5(4) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C20 121.0(5) . . ?
C16 C15 C14 117.6(6) . . ?
C20 C15 C14 121.3(5) . . ?
C17 C16 C15 119.0(6) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 O6 125.7(7) . . ?
C16 C17 C18 120.3(6) . . ?
O6 C17 C18 114.0(7) . . ?
C19 C18 O5 127.6(7) . . ?
C19 C18 C17 119.0(7) . . ?
O5 C18 C17 113.3(7) . . ?
C18 C19 C20 124.9(6) . . ?
C18 C19 H19 117.5 . . ?
C20 C19 H19 117.5 . . ?
C19 C20 C21 119.9(6) . . ?
C19 C20 C15 115.8(6) . . ?
C21 C20 C15 124.3(5) . . ?
C20 C21 C1 110.6(4) . . ?
C20 C21 H13A 109.5 . . ?
C1 C21 H13A 109.5 . . ?
C20 C21 H13B 109.5 . . ?
C1 C21 H13B 109.5 . . ?
H13A C21 H13B 108.1 . . ?
O1 C22 H14G 109.5 . . ?
O1 C22 H14H 109.5 . . ?
H14G C22 H14H 109.5 . . ?
O1 C22 H14I 109.5 . . ?
H14G C22 H14I 109.5 . . ?
H14H C22 H14I 109.5 . . ?
O2 C23 C24 108.0(5) . . ?
O2 C23 H14J 110.1 . . ?
C24 C23 H14J 110.1 . . ?
O2 C23 H14K 110.1 . . ?
C24 C23 H14K 110.1 . . ?
H14J C23 H14K 108.4 . . ?
C25 C24 C23 119.6(6) . . ?
C25 C24 C28 120.5(5) . . ?
C23 C24 C28 119.9(6) . . ?
C24 C25 C26 119.7(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N1 C26 C25 122.1(5) . . ?
N1 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
N1 C27 C28 125.8(6) . . ?
N1 C27 H27 117.1 . . ?
C28 C27 H27 117.1 . . ?
C27 C28 C24 113.9(5) . . ?
C27 C28 H28 123.0 . . ?
C24 C28 H28 123.0 . . ?
O3 C29 H16A 109.5 . . ?
O3 C29 H16B 109.5 . . ?
H16A C29 H16B 109.5 . . ?
O3 C29 H16C 109.5 . . ?
H16A C29 H16C 109.5 . . ?
H16B C29 H16C 109.5 . . ?
O4 C30 C31 106.4(5) . . ?
O4 C30 H16D 110.4 . . ?
C31 C30 H16D 110.4 . . ?
O4 C30 H16E 110.4 . . ?
C31 C30 H16E 110.4 . . ?
H16D C30 H16E 108.6 . . ?
C35 C31 C32 117.3(5) . . ?
C35 C31 C30 118.4(6) . . ?
C32 C31 C30 124.3(6) . . ?
C33 C32 C31 121.3(6) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
N2 C33 C32 120.3(6) . . ?
N2 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
N2 C34 C35 118.6(5) . . ?
N2 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C34 C35 C31 121.2(6) . . ?
C34 C35 H35 119.4 . . ?
C31 C35 H35 119.4 . . ?
O5 C36 H15A 109.5 . . ?
O5 C36 H15B 109.5 . . ?
H15A C36 H15B 109.5 . . ?
O5 C36 H15C 109.5 . . ?
H15A C36 H15C 109.5 . . ?
H15B C36 H15C 109.5 . . ?
O6 C37 C38 103.3(6) . . ?
O6 C37 H15D 111.1 . . ?
C38 C37 H15D 111.1 . . ?
O6 C37 H15E 111.1 . . ?
C38 C37 H15E 111.1 . . ?
H15D C37 H15E 109.1 . . ?
C39 C38 C42 116.7(6) . . ?
C39 C38 C37 119.4(7) . . ?
C42 C38 C37 123.9(7) . . ?
C38 C39 C40 122.1(7) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
N3 C40 C39 119.9(7) . . ?
N3 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
N3 C41 C42 122.7(7) . . ?
N3 C41 H160 118.7 . . ?
C42 C41 H160 118.7 . . ?
C41 C42 C38 121.8(7) . . ?
C41 C42 H42 119.1 . . ?
C38 C42 H42 119.1 . . ?
C48 C43 C44 121.1(5) . . ?
C48 C43 C63 124.8(5) . . ?
C44 C43 C63 114.1(5) . . ?
C43 C44 C45 118.1(5) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
O7 C45 C46 117.8(6) . . ?
O7 C45 C44 122.8(5) . . ?
C46 C45 C44 119.4(5) . . ?
C47 C46 O8 127.7(5) . . ?
C47 C46 C45 119.9(5) . . ?
O8 C46 C45 112.5(5) . . ?
C46 C47 C48 123.2(5) . . ?
C46 C47 H47 118.4 . . ?
C48 C47 H47 118.4 . . ?
C43 C48 C47 118.3(5) . . ?
C43 C48 C49 124.4(5) . . ?
C47 C48 C49 117.2(4) . . ?
C48 C49 C50 113.8(4) . . ?
C48 C49 H10A 108.8 . . ?
C50 C49 H10A 108.8 . . ?
C48 C49 H10B 108.8 . . ?
C50 C49 H10B 108.8 . . ?
H10A C49 H10B 107.7 . . ?
C51 C50 C55 120.2(5) . . ?
C51 C50 C49 118.0(5) . . ?
C55 C50 C49 121.7(5) . . ?
C50 C51 C52 121.8(5) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 H51 119.1 . . ?
C53 C52 C51 118.8(5) . . ?
C53 C52 O9 116.8(6) . . ?
C51 C52 O9 124.4(6) . . ?
C54 C53 C52 119.7(5) . . ?
C54 C53 O10 124.8(6) . . ?
C52 C53 O10 115.4(6) . . ?
C53 C54 C55 121.2(5) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C50 C55 C54 118.1(5) . . ?
C50 C55 C56 125.6(5) . . ?
C54 C55 C56 116.3(5) . . ?
C55 C56 C57 112.0(4) . . ?
C55 C56 H56A 109.2 . . ?
C57 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
C57 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C62 C57 C58 119.3(5) . . ?
C62 C57 C56 124.2(5) . . ?
C58 C57 C56 116.4(6) . . ?
C57 C58 C59 122.0(6) . . ?
C57 C58 H58 119.0 . . ?
C59 C58 H58 119.0 . . ?
C60 C59 O11 118.6(6) . . ?
C60 C59 C58 117.4(6) . . ?
O11 C59 C58 123.6(7) . . ?
C59 C60 O12 116.5(6) . . ?
C59 C60 C61 118.7(6) . . ?
O12 C60 C61 124.8(7) . . ?
C62 C61 C60 124.6(5) . . ?
C62 C61 H61 117.7 . . ?
C60 C61 H61 117.7 . . ?
C61 C62 C57 117.5(5) . . ?
C61 C62 C63 117.1(6) . . ?
C57 C62 C63 124.9(5) . . ?
C62 C63 C43 114.3(4) . . ?
C62 C63 H63A 108.7 . . ?
C43 C63 H63A 108.7 . . ?
C62 C63 H63B 108.7 . . ?
C43 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
O7 C64 H10C 109.5 . . ?
O7 C64 H10D 109.5 . . ?
H10C C64 H10D 109.5 . . ?
O7 C64 H10E 109.5 . . ?
H10C C64 H10E 109.5 . . ?
H10D C64 H10E 109.5 . . ?
C66 C65 O8 107.2(5) . . ?
C66 C65 H10F 110.3 . . ?
O8 C65 H10F 110.3 . . ?
C66 C65 H10G 110.3 . . ?
O8 C65 H10G 110.3 . . ?
H10F C65 H10G 108.5 . . ?
C70 C66 C65 125.3(5) . . ?
C70 C66 C67 117.9(5) . . ?
C65 C66 C67 116.7(6) . . ?
C68 C67 C66 117.3(5) . . ?
C68 C67 H67 121.4 . . ?
C66 C67 H67 121.4 . . ?
N4 C68 C67 124.0(5) . . ?
N4 C68 H68 118.0 . . ?
C67 C68 H68 118.0 . . ?
C70 C69 N4 127.9(5) . . ?
C70 C69 H69 116.1 . . ?
N4 C69 H69 116.1 . . ?
C69 C70 C66 118.8(5) . . ?
C69 C70 H70 120.6 . . ?
C66 C70 H70 120.6 . . ?
O9 C71 H12A 109.5 . . ?
O9 C71 H12B 109.5 . . ?
H12A C71 H12B 109.5 . . ?
O9 C71 H12C 109.5 . . ?
H12A C71 H12C 109.5 . . ?
H12B C71 H12C 109.5 . . ?
O10 C72 C73 108.2(4) . . ?
O10 C72 H12D 110.1 . . ?
C73 C72 H12D 110.1 . . ?
O10 C72 H12E 110.1 . . ?
C73 C72 H12E 110.1 . . ?
H12D C72 H12E 108.4 . . ?
C77 C73 C74 117.5(5) . . ?
C77 C73 C72 119.3(6) . . ?
C74 C73 C72 123.0(6) . . ?
C75 C74 C73 120.0(6) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
N5 C75 C74 119.5(6) . . ?
N5 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
N5 C76 C77 123.9(5) . . ?
N5 C76 H76 118.0 . . ?
C77 C76 H76 118.0 . . ?
C73 C77 C76 119.1(5) . . ?
C73 C77 H77 120.5 . . ?
C76 C77 H77 120.5 . . ?
O11 C78 H11A 109.5 . . ?
O11 C78 H11B 109.5 . . ?
H11A C78 H11B 109.5 . . ?
O11 C78 H11C 109.5 . . ?
H11A C78 H11C 109.5 . . ?
H11B C78 H11C 109.5 . . ?
O12 C79 C80 106.8(5) . . ?
O12 C79 H11D 110.4 . . ?
C80 C79 H11D 110.4 . . ?
O12 C79 H11E 110.4 . . ?
C80 C79 H11E 110.4 . . ?
H11D C79 H11E 108.6 . . ?
C84 C80 C81 119.4(6) . . ?
C84 C80 C79 120.0(7) . . ?
C81 C80 C79 120.5(6) . . ?
C80 C81 C82 114.6(6) . . ?
C80 C81 H81 122.7 . . ?
C82 C81 H81 122.7 . . ?
N6 C82 C81 123.5(6) . . ?
N6 C82 H82 118.2 . . ?
C81 C82 H82 118.2 . . ?
N6 C83 C84 123.2(7) . . ?
N6 C83 H83 118.4 . . ?
C84 C83 H83 118.4 . . ?
C80 C84 C83 120.6(7) . . ?
C80 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?

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
N5 Cu1 N1 C27 -95.3(4) 4_545 . . . ?
N4 Cu1 N1 C27 67.6(4) . . . . ?
N2 Cu1 N1 C27 -46(2) 4_545 . . . ?
O25 Cu1 N1 C27 165.1(4) . . . . ?
N5 Cu1 N1 C26 84.4(4) 4_545 . . . ?
N4 Cu1 N1 C26 -112.7(4) . . . . ?
N2 Cu1 N1 C26 134.0(17) 4_545 . . . ?
O25 Cu1 N1 C26 -15.2(4) . . . . ?
N3 Cu2 N3 C41 -30.3(5) 2 . . . ?
N6 Cu2 N3 C41 -116.6(6) 2 . . . ?
N6 Cu2 N3 C41 55.9(6) . . . . ?
O27 Cu2 N3 C41 149.7(5) . . . . ?
N3 Cu2 N3 C40 145.9(5) 2 . . . ?
N6 Cu2 N3 C40 59.6(6) 2 . . . ?
N6 Cu2 N3 C40 -127.9(6) . . . . ?
O27 Cu2 N3 C40 -34.1(5) . . . . ?
N5 Cu1 N4 C69 124.0(7) 4_545 . . . ?
N1 Cu1 N4 C69 42.8(4) . . . . ?
N2 Cu1 N4 C69 -143.2(4) 4_545 . . . ?
O25 Cu1 N4 C69 -50.8(4) . . . . ?
N5 Cu1 N4 C68 -42.8(9) 4_545 . . . ?
N1 Cu1 N4 C68 -124.0(4) . . . . ?
N2 Cu1 N4 C68 50.0(4) 4_545 . . . ?
O25 Cu1 N4 C68 142.4(4) . . . . ?
N3 Cu2 N6 C83 52.5(6) 2 . . . ?
N3 Cu2 N6 C83 -120.1(6) . . . . ?
N6 Cu2 N6 C83 -33.8(6) 2 . . . ?
O27 Cu2 N6 C83 146.2(6) . . . . ?
N3 Cu2 N6 C82 -129.8(5) 2 . . . ?
N3 Cu2 N6 C82 57.5(5) . . . . ?
N6 Cu2 N6 C82 143.8(5) 2 . . . ?
O27 Cu2 N6 C82 -36.2(5) . . . . ?
C6 C1 C2 C3 1.3(7) . . . . ?
C21 C1 C2 C3 -178.1(5) . . . . ?
C1 C2 C3 O2 178.4(5) . . . . ?
C1 C2 C3 C4 -1.9(8) . . . . ?
C23 O2 C3 C2 1.6(8) . . . . ?
C23 O2 C3 C4 -178.2(5) . . . . ?
C22 O1 C4 C5 -5.2(9) . . . . ?
C22 O1 C4 C3 178.8(6) . . . . ?
C2 C3 C4 C5 0.9(8) . . . . ?
O2 C3 C4 C5 -179.3(5) . . . . ?
C2 C3 C4 O1 177.0(5) . . . . ?
O2 C3 C4 O1 -3.2(7) . . . . ?
O1 C4 C5 C6 -175.1(5) . . . . ?
C3 C4 C5 C6 0.6(8) . . . . ?
C4 C5 C6 C1 -1.2(8) . . . . ?
C4 C5 C6 C7 176.5(5) . . . . ?
C2 C1 C6 C5 0.3(7) . . . . ?
C21 C1 C6 C5 179.7(5) . . . . ?
C2 C1 C6 C7 -177.3(4) . . . . ?
C21 C1 C6 C7 2.0(7) . . . . ?
C5 C6 C7 C8 -82.0(6) . . . . ?
C1 C6 C7 C8 95.8(5) . . . . ?
C6 C7 C8 C9 82.7(6) . . . . ?
C6 C7 C8 C13 -93.9(6) . . . . ?
C13 C8 C9 C10 -2.6(7) . . . . ?
C7 C8 C9 C10 -179.5(4) . . . . ?
C30 O4 C10 C11 -174.8(5) . . . . ?
C30 O4 C10 C9 11.8(7) . . . . ?
C8 C9 C10 C11 4.6(7) . . . . ?
C8 C9 C10 O4 178.2(4) . . . . ?
O4 C10 C11 C12 -178.9(5) . . . . ?
C9 C10 C11 C12 -5.1(8) . . . . ?
O4 C10 C11 O3 4.4(7) . . . . ?
C9 C10 C11 O3 178.2(4) . . . . ?
C29 O3 C11 C10 -179.7(6) . . . . ?
C29 O3 C11 C12 3.6(8) . . . . ?
C10 C11 C12 C13 3.6(8) . . . . ?
O3 C11 C12 C13 179.9(5) . . . . ?
C11 C12 C13 C8 -1.3(7) . . . . ?
C11 C12 C13 C14 179.6(4) . . . . ?
C9 C8 C13 C12 1.0(7) . . . . ?
C7 C8 C13 C12 177.6(5) . . . . ?
C9 C8 C13 C14 179.9(4) . . . . ?
C7 C8 C13 C14 -3.4(7) . . . . ?
C12 C13 C14 C15 -82.0(6) . . . . ?
C8 C13 C14 C15 99.0(6) . . . . ?
C13 C14 C15 C16 80.6(6) . . . . ?
C13 C14 C15 C20 -96.2(6) . . . . ?
C20 C15 C16 C17 -0.3(8) . . . . ?
C14 C15 C16 C17 -177.0(5) . . . . ?
C15 C16 C17 O6 176.7(5) . . . . ?
C15 C16 C17 C18 -1.8(8) . . . . ?
C37 O6 C17 C16 -9.2(8) . . . . ?
C37 O6 C17 C18 169.3(5) . . . . ?
C36 O5 C18 C19 -2.2(11) . . . . ?
C36 O5 C18 C17 -178.3(7) . . . . ?
C16 C17 C18 C19 2.2(9) . . . . ?
O6 C17 C18 C19 -176.4(6) . . . . ?
C16 C17 C18 O5 178.7(5) . . . . ?
O6 C17 C18 O5 0.0(8) . . . . ?
O5 C18 C19 C20 -176.3(6) . . . . ?
C17 C18 C19 C20 -0.4(10) . . . . ?
C18 C19 C20 C21 176.0(6) . . . . ?
C18 C19 C20 C15 -1.6(8) . . . . ?
C16 C15 C20 C19 1.9(7) . . . . ?
C14 C15 C20 C19 178.6(5) . . . . ?
C16 C15 C20 C21 -175.6(5) . . . . ?
C14 C15 C20 C21 1.1(8) . . . . ?
C19 C20 C21 C1 -85.0(6) . . . . ?
C15 C20 C21 C1 92.4(6) . . . . ?
C2 C1 C21 C20 80.9(6) . . . . ?
C6 C1 C21 C20 -98.5(6) . . . . ?
C3 O2 C23 C24 170.4(4) . . . . ?
O2 C23 C24 C25 -175.0(4) . . . . ?
O2 C23 C24 C28 4.7(6) . . . . ?
C23 C24 C25 C26 175.0(4) . . . . ?
C28 C24 C25 C26 -4.7(7) . . . . ?
C27 N1 C26 C25 -3.3(7) . . . . ?
Cu1 N1 C26 C25 176.9(3) . . . . ?
C24 C25 C26 N1 4.9(7) . . . . ?
C26 N1 C27 C28 1.7(8) . . . . ?
Cu1 N1 C27 C28 -178.5(4) . . . . ?
N1 C27 C28 C24 -1.5(8) . . . . ?
C25 C24 C28 C27 3.0(7) . . . . ?
C23 C24 C28 C27 -176.6(5) . . . . ?
C10 O4 C30 C31 178.7(4) . . . . ?
O4 C30 C31 C35 -176.6(5) . . . . ?
O4 C30 C31 C32 4.8(7) . . . . ?
C35 C31 C32 C33 -1.2(8) . . . . ?
C30 C31 C32 C33 177.4(5) . . . . ?
C34 N2 C33 C32 -0.1(8) . . . . ?
Cu1 N2 C33 C32 176.0(4) 4 . . . ?
C31 C32 C33 N2 2.2(9) . . . . ?
C33 N2 C34 C35 -2.8(7) . . . . ?
Cu1 N2 C34 C35 -178.8(3) 4 . . . ?
N2 C34 C35 C31 3.7(7) . . . . ?
C32 C31 C35 C34 -1.8(8) . . . . ?
C30 C31 C35 C34 179.5(5) . . . . ?
C17 O6 C37 C38 -170.3(5) . . . . ?
O6 C37 C38 C39 -149.5(6) . . . . ?
O6 C37 C38 C42 33.0(8) . . . . ?
C42 C38 C39 C40 -1.0(10) . . . . ?
C37 C38 C39 C40 -178.7(6) . . . . ?
C41 N3 C40 C39 4.9(9) . . . . ?
Cu2 N3 C40 C39 -171.4(5) . . . . ?
C38 C39 C40 N3 -3.4(10) . . . . ?
C40 N3 C41 C42 -2.0(11) . . . . ?
Cu2 N3 C41 C42 174.3(6) . . . . ?
N3 C41 C42 C38 -2.4(12) . . . . ?
C39 C38 C42 C41 4.0(10) . . . . ?
C37 C38 C42 C41 -178.4(7) . . . . ?
C48 C43 C44 C45 -3.0(6) . . . . ?
C63 C43 C44 C45 176.7(4) . . . . ?
C64 O7 C45 C46 173.8(4) . . . . ?
C64 O7 C45 C44 -4.0(7) . . . . ?
C43 C44 C45 O7 179.9(4) . . . . ?
C43 C44 C45 C46 2.1(6) . . . . ?
C65 O8 C46 C47 13.6(6) . . . . ?
C65 O8 C46 C45 -166.5(4) . . . . ?
O7 C45 C46 C47 -178.7(4) . . . . ?
C44 C45 C46 C47 -0.8(7) . . . . ?
O7 C45 C46 O8 1.4(6) . . . . ?
C44 C45 C46 O8 179.3(4) . . . . ?
O8 C46 C47 C48 -179.9(4) . . . . ?
C45 C46 C47 C48 0.2(7) . . . . ?
C44 C43 C48 C47 2.5(6) . . . . ?
C63 C43 C48 C47 -177.2(4) . . . . ?
C44 C43 C48 C49 177.8(4) . . . . ?
C63 C43 C48 C49 -2.0(7) . . . . ?
C46 C47 C48 C43 -1.1(7) . . . . ?
C46 C47 C48 C49 -176.7(4) . . . . ?
C43 C48 C49 C50 -94.1(6) . . . . ?
C47 C48 C49 C50 81.3(5) . . . . ?
C48 C49 C50 C51 -80.7(5) . . . . ?
C48 C49 C50 C55 94.4(5) . . . . ?
C55 C50 C51 C52 2.6(7) . . . . ?
C49 C50 C51 C52 177.7(4) . . . . ?
C50 C51 C52 C53 -2.8(7) . . . . ?
C50 C51 C52 O9 178.1(4) . . . . ?
C71 O9 C52 C53 -164.4(5) . . . . ?
C71 O9 C52 C51 14.7(8) . . . . ?
C51 C52 C53 C54 4.0(7) . . . . ?
O9 C52 C53 C54 -176.9(4) . . . . ?
C51 C52 C53 O10 179.6(4) . . . . ?
O9 C52 C53 O10 -1.3(7) . . . . ?
C72 O10 C53 C54 -4.2(7) . . . . ?
C72 O10 C53 C52 -179.5(4) . . . . ?
C52 C53 C54 C55 -5.1(7) . . . . ?
O10 C53 C54 C55 179.8(4) . . . . ?
C51 C50 C55 C54 -3.4(7) . . . . ?
C49 C50 C55 C54 -178.3(4) . . . . ?
C51 C50 C55 C56 175.8(4) . . . . ?
C49 C50 C55 C56 0.9(7) . . . . ?
C53 C54 C55 C50 4.7(7) . . . . ?
C53 C54 C55 C56 -174.6(4) . . . . ?
C50 C55 C56 C57 -93.7(6) . . . . ?
C54 C55 C56 C57 85.5(5) . . . . ?
C55 C56 C57 C62 96.8(6) . . . . ?
C55 C56 C57 C58 -85.2(6) . . . . ?
C62 C57 C58 C59 -7.9(8) . . . . ?
C56 C57 C58 C59 174.0(5) . . . . ?
C78 O11 C59 C60 177.4(7) . . . . ?
C78 O11 C59 C58 5.3(10) . . . . ?
C57 C58 C59 C60 8.8(9) . . . . ?
C57 C58 C59 O11 -179.0(6) . . . . ?
O11 C59 C60 O12 1.1(9) . . . . ?
C58 C59 C60 O12 173.7(5) . . . . ?
O11 C59 C60 C61 -178.5(5) . . . . ?
C58 C59 C60 C61 -5.9(9) . . . . ?
C79 O12 C60 C59 177.7(5) . . . . ?
C79 O12 C60 C61 -2.7(8) . . . . ?
C59 C60 C61 C62 2.8(9) . . . . ?
O12 C60 C61 C62 -176.8(5) . . . . ?
C60 C61 C62 C57 -1.7(7) . . . . ?
C60 C61 C62 C63 -174.5(5) . . . . ?
C58 C57 C62 C61 4.2(7) . . . . ?
C56 C57 C62 C61 -177.8(4) . . . . ?
C58 C57 C62 C63 176.3(5) . . . . ?
C56 C57 C62 C63 -5.8(7) . . . . ?
C61 C62 C63 C43 83.1(6) . . . . ?
C57 C62 C63 C43 -89.0(6) . . . . ?
C48 C43 C63 C62 94.1(6) . . . . ?
C44 C43 C63 C62 -85.6(5) . . . . ?
C46 O8 C65 C66 176.9(4) . . . . ?
O8 C65 C66 C70 5.4(7) . . . . ?
O8 C65 C66 C67 -178.0(4) . . . . ?
C70 C66 C67 C68 0.1(7) . . . . ?
C65 C66 C67 C68 -176.7(5) . . . . ?
C69 N4 C68 C67 -0.1(7) . . . . ?
Cu1 N4 C68 C67 167.8(4) . . . . ?
C66 C67 C68 N4 0.1(8) . . . . ?
C68 N4 C69 C70 -0.2(8) . . . . ?
Cu1 N4 C69 C70 -167.9(4) . . . . ?
N4 C69 C70 C66 0.3(8) . . . . ?
C65 C66 C70 C69 176.2(5) . . . . ?
C67 C66 C70 C69 -0.3(7) . . . . ?
C53 O10 C72 C73 179.6(4) . . . . ?
O10 C72 C73 C77 177.4(5) . . . . ?
O10 C72 C73 C74 1.9(7) . . . . ?
C77 C73 C74 C75 1.4(8) . . . . ?
C72 C73 C74 C75 177.0(5) . . . . ?
C76 N5 C75 C74 1.1(7) . . . . ?
Cu1 N5 C75 C74 -173.7(4) 4 . . . ?
C73 C74 C75 N5 -0.8(7) . . . . ?
C75 N5 C76 C77 -2.0(8) . . . . ?
Cu1 N5 C76 C77 172.7(4) 4 . . . ?
C74 C73 C77 C76 -2.2(8) . . . . ?
C72 C73 C77 C76 -177.9(5) . . . . ?
N5 C76 C77 C73 2.6(8) . . . . ?
C60 O12 C79 C80 -173.0(5) . . . . ?
O12 C79 C80 C84 -178.8(6) . . . . ?
O12 C79 C80 C81 -2.0(8) . . . . ?
C84 C80 C81 C82 -5.7(9) . . . . ?
C79 C80 C81 C82 177.4(5) . . . . ?
C83 N6 C82 C81 2.9(10) . . . . ?
Cu2 N6 C82 C81 -174.7(5) . . . . ?
C80 C81 C82 N6 2.7(9) . . . . ?
C82 N6 C83 C84 -5.6(11) . . . . ?
Cu2 N6 C83 C84 172.0(5) . . . . ?
C81 C80 C84 C83 3.6(10) . . . . ?
C79 C80 C84 C83 -179.6(6) . . . . ?
N6 C83 C84 C80 2.5(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        44.49
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.050

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.008 0.002 35547 7021 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_THETM01_c_                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Very weakly diffracting crystals
;
# end Validation Reply Form
####################################################################### 
# 
# 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_c:\users\chmmjh\desktop\tanya44\t44sr
_database_code_depnum_ccdc_archive 'CCDC 1401252'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 bromotris(4-pyridyl-benzyl)cyclotriguaiacyclene copper(ii) bromide
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C128 H126 Br4 Cu2 N6 O17 S4'
_chemical_formula_weight         2595.31

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'
S S 0.1246 0.1234 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/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                   11.0753(10)
_cell_length_b                   32.119(3)
_cell_length_c                   47.079(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.6590(10)
_cell_angle_gamma                90.00
_cell_volume                     16729(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(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          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5336
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7799
_exptl_absorpt_correction_T_max  0.9375
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            77638
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         20.00
_reflns_number_total             15594
_reflns_number_gt                8101
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          SQUEEZE

_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15594
_refine_ls_number_parameters     1300
_refine_ls_number_restraints     396
_refine_ls_R_factor_all          0.1933
_refine_ls_R_factor_gt           0.1460
_refine_ls_wR_factor_ref         0.4168
_refine_ls_wR_factor_gt          0.3872
_refine_ls_goodness_of_fit_ref   1.412
_refine_ls_restrained_S_all      1.402
_refine_ls_shift/su_max          0.017
_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 1.43745(17) 0.74587(4) 1.13289(4) 0.1314(8) Uani 1 1 d U . .
Br2 Br 2.4471(4) 0.72631(13) 1.24295(8) 0.2650(17) Uani 1 1 d U . .
Br3 Br 2.3081(7) 0.3228(2) 1.28330(11) 0.263(4) Uani 0.50 1 d P . .
Br4 Br 3.1754(6) 0.66875(17) 1.23367(18) 0.253(3) Uani 0.50 1 d P A 1
Cu1 Cu 1.6816(2) 0.74507(4) 1.13185(4) 0.1103(8) Uani 1 1 d U . .
Cu2 Cu 2.5058(4) 0.73366(9) 1.30108(8) 0.2165(15) Uani 1 1 d U . .
S1 S 2.7565(7) 0.7119(2) 1.27488(16) 0.198(3) Uiso 1 1 d U . .
S2 S 2.1701(6) 0.9492(2) 1.35739(15) 0.183(2) Uiso 1 1 d U . .
S3 S 2.1486(10) 0.5428(3) 1.3589(3) 0.279(4) Uiso 1 1 d U . .
S4 S 1.0864(5) 0.75509(14) 1.12100(11) 0.1334(16) Uiso 1 1 d U . .
O1 O 1.9608(7) 0.4995(3) 1.28526(15) 0.088(2) Uani 1 1 d U . .
O2 O 2.1445(8) 0.4561(3) 1.26853(17) 0.096(3) Uani 1 1 d U . .
O3 O 2.5734(11) 0.4002(3) 1.3651(3) 0.147(4) Uani 1 1 d U . .
O4 O 2.5456(12) 0.4321(5) 1.4136(3) 0.240(8) Uani 1 1 d U . .
O5 O 2.0503(10) 0.5241(3) 1.45757(19) 0.141(4) Uani 1 1 d U . .
O6 O 1.8841(11) 0.5448(3) 1.42029(19) 0.139(4) Uani 1 1 d U . .
O7 O 1.9857(7) 0.9945(2) 1.27996(14) 0.074(2) Uani 1 1 d U . .
O8 O 2.1690(7) 1.0331(2) 1.26073(16) 0.082(2) Uani 1 1 d U . .
O9 O 2.6146(9) 1.0759(3) 1.3502(2) 0.106(3) Uani 1 1 d U . .
O10 O 2.5939(8) 1.0542(3) 1.4039(2) 0.111(3) Uani 1 1 d U . .
O11 O 2.0952(9) 0.9781(2) 1.45379(16) 0.105(3) Uani 1 1 d U . .
O12 O 1.9138(9) 0.9610(3) 1.41886(18) 0.110(3) Uani 1 1 d U . .
O13 O 2.6865(14) 0.7373(4) 1.2965(3) 0.185(5) Uiso 1 1 d U . .
O14 O 2.3087(12) 0.7289(3) 1.3195(3) 0.170(4) Uani 1 1 d U . .
O15 O 2.251(2) 0.9225(8) 1.3747(5) 0.319(11) Uiso 1 1 d U . .
O16 O 2.1987(17) 0.5542(6) 1.3293(4) 0.256(8) Uiso 1 1 d U . .
O17 O 0.9551(8) 0.7521(2) 1.12383(19) 0.099(3) Uiso 1 1 d U . .
N1 N 1.7153(13) 0.7013(3) 1.1615(3) 0.102(3) Uani 1 1 d U . .
N3 N 2.1859(11) 0.7100(3) 1.6018(2) 0.100(4) Uani 1 1 d U . .
N4 N 2.4985(18) 0.7931(6) 1.3030(4) 0.181(6) Uani 1 1 d U . .
N5 N 1.7089(11) 0.7881(3) 1.1638(2) 0.086(3) Uani 1 1 d U . .
N6 N 2.1927(12) 0.7992(3) 1.6009(2) 0.108(4) Uani 1 1 d U . .
C1 C 1.9821(12) 0.4224(4) 1.3433(2) 0.079(3) Uani 1 1 d U . .
C2 C 1.9414(12) 0.4558(4) 1.3263(2) 0.081(3) Uani 1 1 d U . .
H2 H 1.8726 0.4711 1.3317 0.098 Uiso 1 1 calc R . .
C3 C 1.9969(12) 0.4672(4) 1.3024(3) 0.081(3) Uani 1 1 d U . .
C4 C 2.0963(12) 0.4430(4) 1.2929(2) 0.078(3) Uani 1 1 d U . .
C5 C 2.1389(11) 0.4107(4) 1.3088(2) 0.075(3) Uani 1 1 d U . .
H5 H 2.2064 0.3954 1.3027 0.091 Uiso 1 1 calc R . .
C6 C 2.0841(13) 0.3989(4) 1.3348(2) 0.080(3) Uani 1 1 d U . .
C7 C 2.1417(12) 0.3629(4) 1.3511(2) 0.090(3) Uani 1 1 d U . .
H7A H 2.1707 0.3418 1.3377 0.108 Uiso 1 1 calc R . .
H7B H 2.0814 0.3496 1.3631 0.108 Uiso 1 1 calc R . .
C8 C 2.2482(15) 0.3792(4) 1.3700(3) 0.088(3) Uani 1 1 d U . .
C9 C 2.3591(13) 0.3825(3) 1.3592(3) 0.087(3) Uani 1 1 d U . .
H9 H 2.3681 0.3736 1.3402 0.105 Uiso 1 1 calc R . .
C10 C 2.4577(16) 0.3977(4) 1.3736(3) 0.114(4) Uani 1 1 d U . .
C11 C 2.442(2) 0.4116(7) 1.4013(5) 0.182(8) Uani 1 1 d U . .
C12 C 2.336(2) 0.4093(6) 1.4131(4) 0.159(6) Uani 1 1 d U . .
H12 H 2.3280 0.4204 1.4316 0.191 Uiso 1 1 calc R . .
C13 C 2.2290(17) 0.3901(4) 1.3984(3) 0.118(4) Uani 1 1 d U . .
C14 C 2.1155(18) 0.3879(5) 1.4134(2) 0.132(4) Uani 1 1 d U . .
H14A H 2.0614 0.3673 1.4037 0.159 Uiso 1 1 calc R . .
H14B H 2.1337 0.3778 1.4330 0.159 Uiso 1 1 calc R . .
C15 C 2.0512(14) 0.4280(4) 1.4149(2) 0.103(4) Uani 1 1 d U . .
C16 C 2.0810(14) 0.4574(4) 1.4352(3) 0.105(4) Uani 1 1 d U . .
H16 H 2.1461 0.4513 1.4484 0.126 Uiso 1 1 calc R . .
C17 C 2.0249(15) 0.4940(4) 1.4377(3) 0.120(6) Uani 1 1 d U . .
C18 C 1.9345(15) 0.5061(5) 1.4168(3) 0.120(5) Uani 1 1 d U . .
C19 C 1.9035(13) 0.4774(4) 1.3960(2) 0.101(4) Uani 1 1 d U . .
H19 H 1.8433 0.4849 1.3819 0.121 Uiso 1 1 calc R . .
C20 C 1.9523(13) 0.4403(4) 1.3945(2) 0.092(4) Uani 1 1 d U . .
C21 C 1.9117(13) 0.4110(4) 1.3697(2) 0.096(4) Uani 1 1 d U . .
H21A H 1.9280 0.3817 1.3752 0.116 Uiso 1 1 calc R . .
H21B H 1.8238 0.4141 1.3654 0.116 Uiso 1 1 calc R . .
C22 C 1.8643(12) 0.5250(4) 1.2955(2) 0.093(3) Uani 1 1 d U . .
H22A H 1.8883 0.5375 1.3142 0.111 Uiso 1 1 calc R . .
H22B H 1.7903 0.5082 1.2976 0.111 Uiso 1 1 calc R . .
C23 C 1.8428(13) 0.5586(4) 1.2732(3) 0.090(3) Uani 1 1 d U . .
C24 C 1.7342(12) 0.5575(4) 1.2573(2) 0.089(4) Uani 1 1 d U . .
H24 H 1.6769 0.5362 1.2605 0.107 Uiso 1 1 calc R . .
C25 C 1.7107(13) 0.5856(4) 1.2379(3) 0.093(4) Uani 1 1 d U . .
H25 H 1.6344 0.5844 1.2278 0.112 Uiso 1 1 calc R . .
C26 C 1.7894(11) 0.6176(4) 1.2308(2) 0.078(3) Uani 1 1 d U . .
C27 C 1.9016(12) 0.6175(4) 1.2467(3) 0.095(4) Uani 1 1 d U . .
H27 H 1.9614 0.6376 1.2429 0.114 Uiso 1 1 calc R . .
C28 C 1.9238(13) 0.5885(4) 1.2676(3) 0.096(4) Uani 1 1 d U . .
H28 H 1.9983 0.5895 1.2784 0.115 Uiso 1 1 calc R . .
C29 C 1.7648(14) 0.6469(3) 1.2082(3) 0.083(3) Uani 1 1 d U . .
C30 C 1.6504(14) 0.6585(4) 1.2004(3) 0.095(4) Uani 1 1 d U . .
H30 H 1.5845 0.6482 1.2105 0.114 Uiso 1 1 calc R . .
C31 C 1.6283(14) 0.6867(4) 1.1768(3) 0.094(4) Uani 1 1 d U . .
H31 H 1.5475 0.6949 1.1721 0.113 Uiso 1 1 calc R . .
C32 C 1.8306(15) 0.6897(4) 1.1689(3) 0.114(4) Uani 1 1 d U . .
H32 H 1.8950 0.6994 1.1580 0.136 Uiso 1 1 calc R . .
C33 C 1.8560(15) 0.6631(4) 1.1926(3) 0.105(4) Uani 1 1 d U . .
H33 H 1.9376 0.6564 1.1978 0.125 Uiso 1 1 calc R . .
C34 C 2.2432(13) 0.4346(5) 1.2587(3) 0.108(4) Uani 1 1 d U . .
H34A H 2.3076 0.4336 1.2737 0.162 Uiso 1 1 calc R . .
H34B H 2.2727 0.4487 1.2420 0.162 Uiso 1 1 calc R . .
H34C H 2.2188 0.4061 1.2536 0.162 Uiso 1 1 calc R . .
C35 C 2.5811(14) 0.4124(5) 1.3359(4) 0.141(5) Uani 1 1 d U . .
H35A H 2.5204 0.3966 1.3241 0.169 Uiso 1 1 calc R . .
H35B H 2.6621 0.4050 1.3294 0.169 Uiso 1 1 calc R . .
C36 C 2.5602(13) 0.4584(5) 1.3315(4) 0.126(5) Uani 1 1 d U . .
C37 C 2.5268(14) 0.4712(6) 1.3042(4) 0.126(5) Uani 1 1 d U . .
H37 H 2.5156 0.4513 1.2894 0.151 Uiso 1 1 calc R . .
C38 C 2.5092(13) 0.5144(6) 1.2981(3) 0.125(5) Uani 1 1 d U . .
H38 H 2.4806 0.5237 1.2798 0.150 Uiso 1 1 calc R . .
C39 C 2.5362(15) 0.5430(5) 1.3206(4) 0.127(5) Uani 1 1 d U . .
C40 C 2.5752(15) 0.5261(5) 1.3470(4) 0.135(6) Uani 1 1 d U . .
H40 H 2.5946 0.5448 1.3622 0.162 Uiso 1 1 calc R . .
C41 C 2.5862(12) 0.4852(5) 1.3519(3) 0.113(5) Uani 1 1 d U . .
H41 H 2.6129 0.4755 1.3702 0.135 Uiso 1 1 calc R . .
C42 C 2.5370(10) 0.5853(3) 1.31380(19) 0.160(7) Uani 1 1 d GU . .
C43 C 2.4649(11) 0.6019(3) 1.2916(2) 0.168(7) Uani 1 1 d GU . .
H43 H 2.4199 0.5839 1.2791 0.202 Uiso 1 1 calc R . .
C44 C 2.4587(9) 0.6447(4) 1.2877(2) 0.184(8) Uani 1 1 d GU . .
H44 H 2.4095 0.6560 1.2726 0.220 Uiso 1 1 calc R . .
N2 N 2.5245(14) 0.6711(3) 1.3061(2) 0.191(5) Uani 1 1 d GU . .
C45 C 2.5966(15) 0.6545(3) 1.3282(3) 0.64(6) Uani 1 1 d GU . .
H45 H 2.6416 0.6725 1.3408 0.763 Uiso 1 1 calc R . .
C46 C 2.6028(9) 0.6117(3) 1.3321(2) 0.304(19) Uani 1 1 d GU . .
H46 H 2.6520 0.6004 1.3473 0.365 Uiso 1 1 calc R . .
C47 C 2.521(2) 0.4705(5) 1.4317(3) 0.270(15) Uani 1 1 d GU . .
H47A H 2.4487 0.4847 1.4241 0.405 Uiso 1 1 calc R . .
H47B H 2.5906 0.4894 1.4313 0.405 Uiso 1 1 calc R . .
H47C H 2.5097 0.4618 1.4514 0.405 Uiso 1 1 calc R . .
C48 C 2.142(2) 0.5136(6) 1.4782(4) 0.240(14) Uani 1 1 d U . .
H48A H 2.2216 0.5117 1.4695 0.289 Uiso 1 1 calc R . .
H48B H 2.1245 0.4866 1.4873 0.289 Uiso 1 1 calc R . .
C49 C 2.1414(5) 0.54990(9) 1.50045(9) 0.189(10) Uani 1 1 d GU . .
C50 C 2.0746(5) 0.58616(9) 1.49611(9) 0.30(2) Uani 1 1 d GU . .
H50 H 2.0230 0.5891 1.4795 0.356 Uiso 1 1 calc R . .
C51 C 2.0833(5) 0.61812(10) 1.51600(8) 0.245(15) Uani 1 1 d GU . .
H51 H 2.0376 0.6429 1.5130 0.295 Uiso 1 1 calc R . .
C52 C 2.1588(5) 0.61383(10) 1.54024(8) 0.129(6) Uani 1 1 d GU . .
C53 C 2.2256(5) 0.57757(10) 1.54458(9) 0.126(6) Uani 1 1 d GU . .
H53 H 2.2773 0.5746 1.5611 0.151 Uiso 1 1 calc R . .
C54 C 2.2170(5) 0.54561(10) 1.52469(9) 0.139(7) Uani 1 1 d GU . .
H54 H 2.2626 0.5208 1.5277 0.167 Uiso 1 1 calc R . .
C55 C 2.1748(5) 0.64726(11) 1.56026(8) 0.117(5) Uani 1 1 d GU . .
C56 C 2.0934(5) 0.67978(11) 1.55966(7) 0.146(7) Uani 1 1 d GU . .
H56 H 2.0315 0.6807 1.5450 0.175 Uiso 1 1 calc R . .
C57 C 2.0998(15) 0.7109(4) 1.5797(3) 0.123(6) Uani 1 1 d U . .
H57 H 2.0440 0.7333 1.5783 0.148 Uiso 1 1 calc R . .
C58 C 2.2661(5) 0.67600(12) 1.60178(8) 0.094(4) Uani 1 1 d GU . .
H58 H 2.3261 0.6741 1.6168 0.112 Uiso 1 1 calc R . .
C59 C 2.2634(12) 0.6464(4) 1.5821(2) 0.086(4) Uani 1 1 d U . .
H59 H 2.3218 0.6247 1.5829 0.103 Uiso 1 1 calc R . .
C60 C 1.7945(15) 0.5582(5) 1.3996(3) 0.142(6) Uani 1 1 d U . .
H60A H 1.8275 0.5571 1.3807 0.213 Uiso 1 1 calc R . .
H60B H 1.7707 0.5869 1.4038 0.213 Uiso 1 1 calc R . .
H60C H 1.7238 0.5400 1.4002 0.213 Uiso 1 1 calc R . .
C61 C 2.0270(11) 1.0761(3) 1.3360(2) 0.064(3) Uani 1 1 d U . .
C62 C 1.9753(10) 1.0410(3) 1.3212(2) 0.065(3) Uani 1 1 d U . .
H62 H 1.9078 1.0269 1.3284 0.079 Uiso 1 1 calc R . .
C63 C 2.0276(3) 1.02731(8) 1.29511(6) 0.069(3) Uani 1 1 d GU . .
C64 C 2.1237(3) 1.04864(9) 1.28541(6) 0.070(3) Uani 1 1 d GU . .
C65 C 2.1720(3) 1.08232(9) 1.30037(6) 0.067(3) Uani 1 1 d GU . .
H65 H 2.2377 1.0973 1.2930 0.080 Uiso 1 1 calc R . .
C66 C 2.1257(11) 1.0946(3) 1.3260(2) 0.065(3) Uani 1 1 d U . .
C67 C 2.1983(11) 1.1291(3) 1.3412(2) 0.075(3) Uani 1 1 d U . .
H67A H 2.1448 1.1452 1.3534 0.090 Uiso 1 1 calc R . .
H67B H 2.2312 1.1482 1.3270 0.090 Uiso 1 1 calc R . .
C68 C 2.3054(4) 1.10950(8) 1.36009(7) 0.066(3) Uani 1 1 d GU . .
C69 C 2.4079(4) 1.10181(10) 1.34759(8) 0.077(3) Uani 1 1 d GU . .
H69 H 2.4140 1.1094 1.3282 0.092 Uiso 1 1 calc R . .
C70 C 2.5101(14) 1.0825(4) 1.3621(3) 0.086(3) Uani 1 1 d U . .
C71 C 2.4966(14) 1.0725(4) 1.3906(3) 0.085(3) Uani 1 1 d U . .
C72 C 2.3910(13) 1.0833(4) 1.4034(3) 0.083(3) Uani 1 1 d U . .
H72 H 2.3854 1.0784 1.4232 0.100 Uiso 1 1 calc R . .
C73 C 2.2937(4) 1.10084(8) 1.38864(7) 0.071(3) Uani 1 1 d GU . .
C74 C 2.1787(4) 1.11037(8) 1.40535(7) 0.081(3) Uani 1 1 d GU . .
H74A H 2.2028 1.1206 1.4246 0.097 Uiso 1 1 calc R . .
H74B H 2.1306 1.1324 1.3954 0.097 Uiso 1 1 calc R . .
C75 C 2.1015(11) 1.0707(3) 1.4077(2) 0.073(3) Uani 1 1 d U . .
C76 C 2.1322(12) 1.0434(4) 1.4285(2) 0.088(4) Uani 1 1 d U . .
H76 H 2.1987 1.0498 1.4412 0.105 Uiso 1 1 calc R . .
C77 C 2.0724(13) 1.0074(4) 1.4321(2) 0.088(4) Uani 1 1 d U . .
C78 C 1.9641(3) 0.99865(8) 1.41361(6) 0.090(4) Uani 1 1 d GU . .
C79 C 1.9367(3) 1.02462(8) 1.39141(6) 0.070(3) Uani 1 1 d GU . .
H79 H 1.8706 1.0187 1.3784 0.084 Uiso 1 1 calc R . .
C80 C 2.0103(11) 1.0615(3) 1.3879(2) 0.068(3) Uani 1 1 d U . .
C81 C 1.9701(11) 1.0888(3) 1.3625(2) 0.074(3) Uani 1 1 d U . .
H81A H 1.8811 1.0872 1.3597 0.089 Uiso 1 1 calc R . .
H81B H 1.9914 1.1182 1.3668 0.089 Uiso 1 1 calc R . .
C82 C 1.8885(12) 0.9719(4) 1.2911(2) 0.080(3) Uani 1 1 d U . .
H82A H 1.8188 0.9904 1.2939 0.096 Uiso 1 1 calc R . .
H82B H 1.9136 0.9590 1.3095 0.096 Uiso 1 1 calc R . .
C83 C 1.8554(3) 0.93848(9) 1.26909(6) 0.072(3) Uani 1 1 d GU . .
C84 C 1.7613(3) 0.94212(10) 1.25196(6) 0.075(3) Uani 1 1 d GU . .
H84 H 1.7141 0.9668 1.2525 0.090 Uiso 1 1 calc R . .
C85 C 1.7259(11) 0.9094(3) 1.2319(2) 0.077(3) Uani 1 1 d U . .
H85 H 1.6535 0.9118 1.2203 0.093 Uiso 1 1 calc R . .
C86 C 1.7977(11) 0.8756(3) 1.2299(2) 0.071(3) Uani 1 1 d U . .
C87 C 1.9006(13) 0.8726(4) 1.2477(2) 0.096(4) Uani 1 1 d U . .
H87 H 1.9528 0.8493 1.2461 0.115 Uiso 1 1 calc R . .
C88 C 1.9280(3) 0.90306(9) 1.26764(5) 0.093(4) Uani 1 1 d GU . .
H88 H 1.9963 0.8999 1.2804 0.111 Uiso 1 1 calc R . .
C89 C 1.7686(11) 0.8439(3) 1.2082(2) 0.064(3) Uani 1 1 d U . .
C90 C 1.6513(12) 0.8360(3) 1.1971(2) 0.083(3) Uani 1 1 d U . .
H90 H 1.5858 0.8503 1.2050 0.099 Uiso 1 1 calc R . .
C91 C 1.6267(12) 0.8085(3) 1.1755(3) 0.080(3) Uani 1 1 d U . .
H91 H 1.5451 0.8046 1.1689 0.096 Uiso 1 1 calc R . .
C92 C 1.8303(13) 0.7932(3) 1.1737(2) 0.085(3) Uani 1 1 d U . .
H92 H 1.8919 0.7779 1.1650 0.102 Uiso 1 1 calc R . .
C93 C 1.8621(5) 0.82029(11) 1.19631(6) 0.078(3) Uani 1 1 d GU . .
H93 H 1.9435 0.8227 1.2034 0.093 Uiso 1 1 calc R . .
C94 C 2.2770(12) 1.0515(4) 1.2517(3) 0.097(4) Uani 1 1 d U . .
H94A H 2.2622 1.0808 1.2471 0.145 Uiso 1 1 calc R . .
H94B H 2.3035 1.0369 1.2348 0.145 Uiso 1 1 calc R . .
H94C H 2.3399 1.0494 1.2670 0.145 Uiso 1 1 calc R . .
C95 C 2.6167(13) 1.0605(4) 1.3222(3) 0.105(4) Uani 1 1 d U . .
H95A H 2.6986 1.0644 1.3150 0.126 Uiso 1 1 calc R . .
H95B H 2.5591 1.0765 1.3098 0.126 Uiso 1 1 calc R . .
C96 C 2.5836(12) 1.0144(4) 1.3206(3) 0.093(4) Uani 1 1 d U . .
C97 C 2.5471(12) 0.9966(4) 1.2956(3) 0.099(4) Uani 1 1 d U . .
H97 H 2.5346 1.0145 1.2796 0.119 Uiso 1 1 calc R . .
C98 C 2.5268(3) 0.95494(12) 1.29136(8) 0.110(4) Uani 1 1 d GU . .
H98 H 2.5029 0.9447 1.2730 0.132 Uiso 1 1 calc R . .
C99 C 2.5418(13) 0.9276(5) 1.3145(3) 0.105(4) Uani 1 1 d U . .
C100 C 2.5770(14) 0.9437(5) 1.3406(3) 0.116(5) Uani 1 1 d U . .
H100 H 2.5874 0.9256 1.3566 0.140 Uiso 1 1 calc R . .
C101 C 2.5982(12) 0.9880(5) 1.3440(3) 0.107(4) Uani 1 1 d U . .
H101 H 2.6221 0.9990 1.3622 0.128 Uiso 1 1 calc R . .
C102 C 2.5268(17) 0.8813(5) 1.3111(4) 0.140(6) Uani 1 1 d U . .
C103 C 2.4891(3) 0.85348(11) 1.33286(7) 0.167(7) Uani 1 1 d GU . .
H103 H 2.4676 0.8643 1.3507 0.201 Uiso 1 1 calc R . .
C104 C 2.484(2) 0.8124(6) 1.3281(5) 0.170(7) Uani 1 1 d U . .
H104 H 2.4687 0.7951 1.3439 0.204 Uiso 1 1 calc R . .
C105 C 2.523(2) 0.8200(7) 1.2835(5) 0.206(11) Uani 1 1 d U . .
H105 H 2.5381 0.8078 1.2656 0.247 Uiso 1 1 calc R . .
C106 C 2.531(2) 0.8621(6) 1.2836(4) 0.175(8) Uani 1 1 d U . .
H106 H 2.5395 0.8778 1.2667 0.210 Uiso 1 1 calc R . .
C107 C 2.5738(15) 1.0363(5) 1.4297(3) 0.134(6) Uani 1 1 d U . .
H10A H 2.4999 1.0479 1.4372 0.200 Uiso 1 1 calc R . .
H10B H 2.6424 1.0421 1.4429 0.200 Uiso 1 1 calc R . .
H10C H 2.5645 1.0061 1.4273 0.200 Uiso 1 1 calc R . .
C108 C 2.2061(4) 0.98718(9) 1.47089(6) 0.131(6) Uani 1 1 d GU . .
H10D H 2.2024 1.0151 1.4798 0.157 Uiso 1 1 calc R . .
H10E H 2.2781 0.9857 1.4592 0.157 Uiso 1 1 calc R . .
C109 C 2.2078(16) 0.9526(5) 1.4935(4) 0.125(5) Uani 1 1 d U . .
C110 C 2.2780(16) 0.9187(6) 1.4919(4) 0.162(7) Uani 1 1 d U . .
H110 H 2.3233 0.9148 1.4755 0.194 Uiso 1 1 calc R . .
C111 C 2.2875(17) 0.8876(5) 1.5145(4) 0.151(6) Uani 1 1 d U . .
H111 H 2.3464 0.8661 1.5144 0.181 Uiso 1 1 calc R . .
C112 C 2.2058(15) 0.8907(4) 1.5364(3) 0.112(4) Uani 1 1 d U . .
C113 C 2.1348(4) 0.92605(10) 1.53800(5) 0.134(6) Uani 1 1 d GU . .
H113 H 2.0866 0.9304 1.5539 0.161 Uiso 1 1 calc R . .
C114 C 2.1349(18) 0.9557(5) 1.5156(4) 0.141(6) Uani 1 1 d U . .
H114 H 2.0814 0.9787 1.5163 0.169 Uiso 1 1 calc R . .
C115 C 2.2000(15) 0.8593(4) 1.5587(3) 0.110(4) Uani 1 1 d U . .
C116 C 2.0950(17) 0.8490(5) 1.5698(3) 0.120(5) Uani 1 1 d U . .
H116 H 2.0217 0.8612 1.5626 0.144 Uiso 1 1 calc R . .
C117 C 2.0933(17) 0.8203(5) 1.5922(3) 0.142(6) Uani 1 1 d U . .
H117 H 2.0199 0.8156 1.6013 0.171 Uiso 1 1 calc R . .
C118 C 2.2885(5) 0.80690(12) 1.58949(6) 0.214(12) Uani 1 1 d GU . .
H118 H 2.3560 0.7897 1.5945 0.257 Uiso 1 1 calc R . .
C119 C 2.3060(18) 0.8382(7) 1.5702(5) 0.225(12) Uani 1 1 d U . .
H119 H 2.3846 0.8455 1.5647 0.270 Uiso 1 1 calc R . .
C120 C 1.8199(14) 0.9489(4) 1.3982(3) 0.115(5) Uani 1 1 d U . .
H12A H 1.7610 0.9715 1.3958 0.172 Uiso 1 1 calc R . .
H12B H 1.7792 0.9238 1.4048 0.172 Uiso 1 1 calc R . .
H12C H 1.8557 0.9431 1.3800 0.172 Uiso 1 1 calc R . .
C121 C 2.7823(19) 0.7474(5) 1.2500(5) 0.163(7) Uiso 1 1 d U . .
H12D H 2.7813 0.7753 1.2585 0.245 Uiso 1 1 calc R . .
H12E H 2.7194 0.7456 1.2347 0.245 Uiso 1 1 calc R . .
H12F H 2.8615 0.7423 1.2422 0.245 Uiso 1 1 calc R . .
C122 C 2.893(3) 0.7170(12) 1.2861(7) 0.314(17) Uiso 1 1 d U . .
H12G H 2.9019 0.7426 1.2973 0.471 Uiso 1 1 calc R . .
H12H H 2.9453 0.7184 1.2699 0.471 Uiso 1 1 calc R . .
H12I H 2.9166 0.6930 1.2980 0.471 Uiso 1 1 calc R . .
C123 C 2.2139(3) 0.93360(8) 1.32709(6) 0.178(8) Uiso 1 1 d GU . .
H12J H 2.2991 0.9253 1.3290 0.266 Uiso 1 1 calc R . .
H12K H 2.2045 0.9562 1.3132 0.266 Uiso 1 1 calc R . .
H12L H 2.1649 0.9097 1.3206 0.266 Uiso 1 1 calc R . .
C124 C 2.2520(14) 0.9964(5) 1.3574(3) 0.129(5) Uiso 1 1 d U . .
H12M H 2.2734 1.0046 1.3770 0.193 Uiso 1 1 calc R . .
H12N H 2.2022 1.0181 1.3481 0.193 Uiso 1 1 calc R . .
H12O H 2.3259 0.9925 1.3470 0.193 Uiso 1 1 calc R . .
C125 C 2.243(2) 0.4929(9) 1.3658(5) 0.256(13) Uiso 1 1 d U . .
H12P H 2.2142 0.4785 1.3825 0.384 Uiso 1 1 calc R . .
H12Q H 2.3283 0.5004 1.3691 0.384 Uiso 1 1 calc R . .
H12R H 2.2345 0.4746 1.3492 0.384 Uiso 1 1 calc R . .
C126 C 2.208(3) 0.5663(12) 1.3821(8) 0.318(18) Uiso 1 1 d U . .
H12S H 2.2955 0.5664 1.3798 0.477 Uiso 1 1 calc R . .
H12T H 2.1905 0.5533 1.4003 0.477 Uiso 1 1 calc R . .
H12U H 2.1779 0.5950 1.3818 0.477 Uiso 1 1 calc R . .
C127 C 1.1286(15) 0.7070(5) 1.1052(4) 0.144(6) Uiso 1 1 d U . .
H12V H 1.1509 0.6869 1.1202 0.216 Uiso 1 1 calc R . .
H12W H 1.1977 0.7116 1.0933 0.216 Uiso 1 1 calc R . .
H12X H 1.0604 0.6961 1.0935 0.216 Uiso 1 1 calc R . .
C128 C 1.1332(7) 0.7933(2) 1.09740(12) 0.184(8) Uiso 1 1 d GU . .
H1 H 1.0769 0.7943 1.0807 0.276 Uiso 1 1 calc R . .
H3 H 1.2144 0.7867 1.0914 0.276 Uiso 1 1 calc R . .
H4 H 1.1344 0.8205 1.1069 0.276 Uiso 1 1 calc R . .
Br6 Br 3.1631(13) 0.6610(5) 1.2907(3) 0.257(6) Uiso 0.25 1 d P B 2
Br7 Br 2.4651(11) 0.9202(4) 1.4172(3) 0.217(4) Uiso 0.25 1 d P . .
Br8 Br 1.9331(12) 0.6399(4) 1.3507(3) 0.245(5) Uiso 0.25 1 d P . .


_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 Cu1 2.707(3) . ?
Br2 Cu2 2.793(5) . ?
Cu1 N1 2.003(11) . ?
Cu1 N3 2.023(9) 4_575 ?
Cu1 N6 2.043(10) 4_575 ?
Cu1 N5 2.054(10) . ?
Cu2 N4 1.912(18) . ?
Cu2 O13 2.027(16) . ?
Cu2 N2 2.034(9) . ?
Cu2 O14 2.390(14) . ?
S1 O13 1.541(15) . ?
S1 C122 1.59(3) . ?
S1 C121 1.669(19) . ?
S2 O15 1.46(3) . ?
S2 C123 1.608(7) . ?
S2 C124 1.766(16) . ?
S3 C126 1.46(3) . ?
S3 O16 1.565(19) . ?
S3 C125 1.93(3) . ?
S4 O17 1.469(10) . ?
S4 C128 1.751(8) . ?
S4 C127 1.785(16) . ?
O1 C3 1.363(14) . ?
O1 C22 1.447(14) . ?
O2 C4 1.354(14) . ?
O2 C34 1.390(15) . ?
O3 C10 1.36(2) . ?
O3 C35 1.43(2) . ?
O4 C11 1.42(2) . ?
O4 C47 1.53(2) . ?
O5 C17 1.363(15) . ?
O5 C48 1.414(16) . ?
O6 C18 1.377(16) . ?
O6 C60 1.425(15) . ?
O7 C63 1.343(7) . ?
O7 C82 1.418(13) . ?
O8 C64 1.381(8) . ?
O8 C94 1.416(14) . ?
O9 C70 1.327(15) . ?
O9 C95 1.409(15) . ?
O10 C71 1.355(14) . ?
O10 C107 1.369(16) . ?
O11 C77 1.404(13) . ?
O11 C108 1.466(9) . ?
O12 C78 1.360(9) . ?
O12 C120 1.444(14) . ?
N1 C31 1.317(17) . ?
N1 C32 1.360(17) . ?
N3 C57 1.377(15) . ?
N3 C58 1.408(11) . ?
N3 Cu1 2.023(9) 4_676 ?
N4 C105 1.30(2) . ?
N4 C104 1.35(2) . ?
N5 C91 1.268(15) . ?
N5 C92 1.413(16) . ?
N6 C118 1.236(14) . ?
N6 C117 1.342(18) . ?
N6 Cu1 2.043(10) 4_676 ?
C1 C2 1.404(16) . ?
C1 C6 1.431(17) . ?
C1 C21 1.541(16) . ?
C2 C3 1.357(15) . ?
C3 C4 1.435(17) . ?
C4 C5 1.352(15) . ?
C5 C6 1.440(16) . ?
C6 C7 1.514(16) . ?
C7 C8 1.535(17) . ?
C8 C9 1.355(17) . ?
C8 C13 1.408(18) . ?
C9 C10 1.351(18) . ?
C10 C11 1.39(2) . ?
C11 C12 1.33(3) . ?
C12 C13 1.48(2) . ?
C13 C14 1.47(2) . ?
C14 C15 1.472(18) . ?
C15 C16 1.374(17) . ?
C15 C20 1.475(18) . ?
C16 C17 1.339(17) . ?
C17 C18 1.425(17) . ?
C18 C19 1.376(17) . ?
C19 C20 1.310(17) . ?
C20 C21 1.552(16) . ?
C22 C23 1.521(17) . ?
C23 C28 1.349(17) . ?
C23 C24 1.387(17) . ?
C24 C25 1.301(15) . ?
C25 C26 1.397(17) . ?
C26 C27 1.421(16) . ?
C26 C29 1.436(16) . ?
C27 C28 1.365(16) . ?
C29 C30 1.356(17) . ?
C29 C33 1.379(18) . ?
C30 C31 1.444(17) . ?
C32 C33 1.424(18) . ?
C35 C36 1.51(2) . ?
C36 C41 1.312(18) . ?
C36 C37 1.39(2) . ?
C37 C38 1.43(2) . ?
C38 C39 1.42(2) . ?
C39 C42 1.395(19) . ?
C39 C40 1.41(2) . ?
C40 C41 1.34(2) . ?
C42 C43 1.3900 . ?
C42 C46 1.3900 . ?
C43 C44 1.3900 . ?
C44 N2 1.3900 . ?
N2 C45 1.3900 . ?
C45 C46 1.3900 . ?
C48 C49 1.568(16) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C52 C55 1.4343 . ?
C53 C54 1.3900 . ?
C55 C56 1.3789 . ?
C55 C59 1.387(12) . ?
C56 C57 1.374(13) . ?
C58 C59 1.329(12) . ?
C61 C66 1.348(15) . ?
C61 C62 1.429(14) . ?
C61 C81 1.485(14) . ?
C62 C63 1.451(11) . ?
C63 C64 1.3627 . ?
C64 C65 1.3845 . ?
C65 C66 1.388(12) . ?
C66 C67 1.528(15) . ?
C67 C68 1.580(11) . ?
C68 C69 1.3261 . ?
C68 C73 1.3847 . ?
C69 C70 1.435(14) . ?
C70 C71 1.397(17) . ?
C71 C72 1.383(17) . ?
C72 C73 1.375(13) . ?
C73 C74 1.5575 . ?
C74 C75 1.541(12) . ?
C75 C76 1.347(14) . ?
C75 C80 1.373(14) . ?
C76 C77 1.347(16) . ?
C77 C78 1.475(13) . ?
C78 C79 1.3609 . ?
C79 C80 1.453(12) . ?
C80 C81 1.532(14) . ?
C82 C83 1.523(10) . ?
C83 C84 1.2928 . ?
C83 C88 1.3966 . ?
C84 C85 1.455(11) . ?
C85 C86 1.352(14) . ?
C86 C87 1.386(15) . ?
C86 C89 1.467(14) . ?
C87 C88 1.382(11) . ?
C89 C90 1.402(15) . ?
C89 C93 1.420(12) . ?
C90 C91 1.364(15) . ?
C92 C93 1.406(11) . ?
C95 C96 1.525(19) . ?
C96 C97 1.354(17) . ?
C96 C101 1.397(16) . ?
C97 C98 1.370(15) . ?
C98 C99 1.402(14) . ?
C99 C100 1.376(18) . ?
C99 C102 1.50(2) . ?
C100 C101 1.450(19) . ?
C102 C106 1.44(2) . ?
C102 C103 1.435(17) . ?
C103 C104 1.34(2) . ?
C105 C106 1.35(2) . ?
C108 C109 1.537(15) . ?
C109 C110 1.34(2) . ?
C109 C114 1.35(2) . ?
C110 C111 1.46(2) . ?
C111 C112 1.41(2) . ?
C112 C113 1.386(16) . ?
C112 C115 1.457(19) . ?
C113 C114 1.419(15) . ?
C115 C116 1.34(2) . ?
C115 C119 1.44(2) . ?
C116 C117 1.399(18) . ?
C118 C119 1.374(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 167.9(6) . 4_575 ?
N1 Cu1 N6 89.6(4) . 4_575 ?
N3 Cu1 N6 89.7(4) 4_575 4_575 ?
N1 Cu1 N5 86.9(4) . . ?
N3 Cu1 N5 91.4(4) 4_575 . ?
N6 Cu1 N5 168.0(5) 4_575 . ?
N1 Cu1 Br1 98.5(4) . . ?
N3 Cu1 Br1 93.5(4) 4_575 . ?
N6 Cu1 Br1 96.5(4) 4_575 . ?
N5 Cu1 Br1 95.4(4) . . ?
N4 Cu2 O13 89.5(7) . . ?
N4 Cu2 N2 170.2(8) . . ?
O13 Cu2 N2 88.5(6) . . ?
N4 Cu2 O14 90.3(6) . . ?
O13 Cu2 O14 164.9(6) . . ?
N2 Cu2 O14 89.1(5) . . ?
N4 Cu2 Br2 97.1(6) . . ?
O13 Cu2 Br2 95.0(5) . . ?
N2 Cu2 Br2 92.7(4) . . ?
O14 Cu2 Br2 100.1(3) . . ?
O13 S1 C122 103.1(15) . . ?
O13 S1 C121 102.1(10) . . ?
C122 S1 C121 88.4(15) . . ?
O15 S2 C123 96.3(11) . . ?
O15 S2 C124 101.7(13) . . ?
C123 S2 C124 95.2(6) . . ?
C126 S3 O16 112.3(18) . . ?
C126 S3 C125 94.7(17) . . ?
O16 S3 C125 97.5(12) . . ?
O17 S4 C128 115.3(5) . . ?
O17 S4 C127 105.1(7) . . ?
C128 S4 C127 104.6(7) . . ?
C3 O1 C22 115.7(10) . . ?
C4 O2 C34 118.3(10) . . ?
C10 O3 C35 113.5(12) . . ?
C11 O4 C47 116.2(15) . . ?
C17 O5 C48 115.0(11) . . ?
C18 O6 C60 117.7(11) . . ?
C63 O7 C82 117.1(7) . . ?
C64 O8 C94 116.5(7) . . ?
C70 O9 C95 120.3(11) . . ?
C71 O10 C107 115.5(12) . . ?
C77 O11 C108 112.5(8) . . ?
C78 O12 C120 113.9(8) . . ?
S1 O13 Cu2 124.7(9) . . ?
C31 N1 C32 117.6(13) . . ?
C31 N1 Cu1 121.0(11) . . ?
C32 N1 Cu1 120.8(11) . . ?
C57 N3 C58 115.5(9) . . ?
C57 N3 Cu1 118.4(9) . 4_676 ?
C58 N3 Cu1 126.1(6) . 4_676 ?
C105 N4 C104 110(2) . . ?
C105 N4 Cu2 128.3(16) . . ?
C104 N4 Cu2 120.5(15) . . ?
C91 N5 C92 119.1(10) . . ?
C91 N5 Cu1 125.6(9) . . ?
C92 N5 Cu1 115.2(9) . . ?
C118 N6 C117 118.3(11) . . ?
C118 N6 Cu1 122.1(8) . 4_676 ?
C117 N6 Cu1 119.6(11) . 4_676 ?
C2 C1 C6 118.6(11) . . ?
C2 C1 C21 118.8(13) . . ?
C6 C1 C21 122.6(12) . . ?
C3 C2 C1 122.3(13) . . ?
C2 C3 O1 124.3(13) . . ?
C2 C3 C4 119.8(12) . . ?
O1 C3 C4 115.9(11) . . ?
O2 C4 C5 124.5(13) . . ?
O2 C4 C3 115.7(11) . . ?
C5 C4 C3 119.7(12) . . ?
C4 C5 C6 121.5(13) . . ?
C1 C6 C5 118.1(11) . . ?
C1 C6 C7 125.3(11) . . ?
C5 C6 C7 116.6(12) . . ?
C6 C7 C8 109.2(9) . . ?
C9 C8 C13 121.1(14) . . ?
C9 C8 C7 119.6(12) . . ?
C13 C8 C7 119.3(15) . . ?
C8 C9 C10 124.4(15) . . ?
C9 C10 O3 128.4(16) . . ?
C9 C10 C11 117.0(19) . . ?
O3 C10 C11 114.5(16) . . ?
C12 C11 C10 121.5(18) . . ?
C12 C11 O4 124.7(19) . . ?
C10 C11 O4 113(2) . . ?
C11 C12 C13 122.3(17) . . ?
C8 C13 C12 113.3(18) . . ?
C8 C13 C14 127.9(15) . . ?
C12 C13 C14 118.5(15) . . ?
C15 C14 C13 114.0(14) . . ?
C16 C15 C14 122.1(13) . . ?
C16 C15 C20 114.4(12) . . ?
C14 C15 C20 123.5(12) . . ?
C17 C16 C15 124.7(13) . . ?
C16 C17 O5 126.9(12) . . ?
C16 C17 C18 119.4(13) . . ?
O5 C17 C18 113.5(12) . . ?
C19 C18 O6 126.9(12) . . ?
C19 C18 C17 117.1(13) . . ?
O6 C18 C17 116.0(12) . . ?
C20 C19 C18 123.7(13) . . ?
C19 C20 C15 120.4(12) . . ?
C19 C20 C21 119.0(12) . . ?
C15 C20 C21 120.3(12) . . ?
C1 C21 C20 108.8(10) . . ?
O1 C22 C23 105.3(10) . . ?
C28 C23 C24 118.8(13) . . ?
C28 C23 C22 123.9(13) . . ?
C24 C23 C22 117.3(13) . . ?
C25 C24 C23 120.0(13) . . ?
C24 C25 C26 124.8(13) . . ?
C25 C26 C27 114.3(12) . . ?
C25 C26 C29 124.0(12) . . ?
C27 C26 C29 121.6(13) . . ?
C28 C27 C26 120.3(13) . . ?
C23 C28 C27 121.7(13) . . ?
C30 C29 C33 116.7(14) . . ?
C30 C29 C26 121.6(14) . . ?
C33 C29 C26 121.6(14) . . ?
C29 C30 C31 120.3(15) . . ?
N1 C31 C30 122.9(14) . . ?
N1 C32 C33 120.9(15) . . ?
C29 C33 C32 121.4(15) . . ?
O3 C35 C36 112.5(14) . . ?
C41 C36 C37 121.6(17) . . ?
C41 C36 C35 121.1(17) . . ?
C37 C36 C35 116.9(16) . . ?
C36 C37 C38 120.2(15) . . ?
C39 C38 C37 117.2(16) . . ?
C42 C39 C40 124.8(14) . . ?
C42 C39 C38 117.6(15) . . ?
C40 C39 C38 117.1(16) . . ?
C41 C40 C39 123.5(16) . . ?
C36 C41 C40 120.3(17) . . ?
C43 C42 C46 120.0 . . ?
C43 C42 C39 122.2(9) . . ?
C46 C42 C39 117.4(9) . . ?
C42 C43 C44 120.0 . . ?
C43 C44 N2 120.0 . . ?
C44 N2 C45 120.0 . . ?
C44 N2 Cu2 118.8(7) . . ?
C45 N2 Cu2 121.1(6) . . ?
C46 C45 N2 120.0 . . ?
C45 C46 C42 120.0 . . ?
O5 C48 C49 104.9(11) . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C48 123.0(6) . . ?
C54 C49 C48 117.0(6) . . ?
C49 C50 C51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 C55 118.8 . . ?
C51 C52 C55 121.1 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C49 120.0 . . ?
C56 C55 C59 118.0(6) . . ?
C56 C55 C52 119.5 . . ?
C59 C55 C52 122.2(5) . . ?
C57 C56 C55 121.6(6) . . ?
C56 C57 N3 121.1(12) . . ?
C59 C58 N3 124.1(7) . . ?
C58 C59 C55 119.7(10) . . ?
C66 C61 C62 119.4(11) . . ?
C66 C61 C81 123.7(11) . . ?
C62 C61 C81 116.8(11) . . ?
C61 C62 C63 119.0(10) . . ?
O7 C63 C64 118.2(4) . . ?
O7 C63 C62 123.1(6) . . ?
C64 C63 C62 118.7(5) . . ?
C63 C64 O8 114.8(4) . . ?
C63 C64 C65 120.8 . . ?
O8 C64 C65 124.3(4) . . ?
C64 C65 C66 120.9(5) . . ?
C61 C66 C65 121.1(9) . . ?
C61 C66 C67 125.0(11) . . ?
C65 C66 C67 113.9(10) . . ?
C66 C67 C68 109.9(7) . . ?
C69 C68 C73 121.0 . . ?
C69 C68 C67 117.4(5) . . ?
C73 C68 C67 121.6(5) . . ?
C68 C69 C70 122.8(7) . . ?
O9 C70 C71 120.3(13) . . ?
O9 C70 C69 123.6(11) . . ?
C71 C70 C69 116.1(13) . . ?
O10 C71 C72 125.5(12) . . ?
O10 C71 C70 115.1(14) . . ?
C72 C71 C70 119.3(13) . . ?
C73 C72 C71 122.9(11) . . ?
C72 C73 C68 117.7(6) . . ?
C72 C73 C74 117.8(6) . . ?
C68 C73 C74 124.5 . . ?
C75 C74 C73 110.1(4) . . ?
C76 C75 C80 120.4(11) . . ?
C76 C75 C74 117.9(10) . . ?
C80 C75 C74 121.5(9) . . ?
C77 C76 C75 122.7(11) . . ?
C76 C77 O11 126.4(11) . . ?
C76 C77 C78 118.8(9) . . ?
O11 C77 C78 114.5(10) . . ?
O12 C78 C79 127.3(4) . . ?
O12 C78 C77 113.1(6) . . ?
C79 C78 C77 118.8(5) . . ?
C78 C79 C80 118.7(4) . . ?
C75 C80 C79 119.9(8) . . ?
C75 C80 C81 125.7(11) . . ?
C79 C80 C81 114.2(9) . . ?
C61 C81 C80 112.3(8) . . ?
O7 C82 C83 105.9(8) . . ?
C84 C83 C88 119.5 . . ?
C84 C83 C82 121.5(5) . . ?
C88 C83 C82 119.0(5) . . ?
C83 C84 C85 121.7(5) . . ?
C86 C85 C84 118.9(9) . . ?
C85 C86 C87 119.0(10) . . ?
C85 C86 C89 119.6(10) . . ?
C87 C86 C89 121.3(11) . . ?
C88 C87 C86 120.6(10) . . ?
C87 C88 C83 120.1(5) . . ?
C90 C89 C93 115.8(9) . . ?
C90 C89 C86 123.8(11) . . ?
C93 C89 C86 120.3(10) . . ?
C91 C90 C89 123.1(12) . . ?
N5 C91 C90 122.4(12) . . ?
C93 C92 N5 121.6(11) . . ?
C92 C93 C89 117.9(8) . . ?
O9 C95 C96 111.9(11) . . ?
C97 C96 C101 116.7(14) . . ?
C97 C96 C95 120.9(12) . . ?
C101 C96 C95 122.1(13) . . ?
C96 C97 C98 125.3(11) . . ?
C97 C98 C99 119.2(9) . . ?
C100 C99 C98 118.6(13) . . ?
C100 C99 C102 119.4(14) . . ?
C98 C99 C102 122.0(13) . . ?
C99 C100 C101 120.3(13) . . ?
C96 C101 C100 119.8(13) . . ?
C106 C102 C103 113.6(15) . . ?
C106 C102 C99 120.7(16) . . ?
C103 C102 C99 125.0(15) . . ?
C104 C103 C102 120.2(12) . . ?
C103 C104 N4 126.5(17) . . ?
N4 C105 C106 133(2) . . ?
C105 C106 C102 115(2) . . ?
O11 C108 C109 102.6(7) . . ?
C110 C109 C114 118.0(16) . . ?
C110 C109 C108 122.6(17) . . ?
C114 C109 C108 119.4(15) . . ?
C109 C110 C111 122.5(19) . . ?
C112 C111 C110 117.4(17) . . ?
C113 C112 C111 118.9(13) . . ?
C113 C112 C115 118.9(14) . . ?
C111 C112 C115 122.1(15) . . ?
C112 C113 C114 119.3(11) . . ?
C109 C114 C113 123.0(16) . . ?
C116 C115 C119 116.3(15) . . ?
C116 C115 C112 121.4(15) . . ?
C119 C115 C112 122.3(17) . . ?
C115 C116 C117 120.0(16) . . ?
N6 C117 C116 121.6(16) . . ?
N6 C118 C119 125.7(11) . . ?
C118 C119 C115 117.1(16) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        20.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.886
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.112
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.020 -0.001 0.000 2651 477 ' '
2 0.491 -0.001 0.500 2651 475 ' '
3 0.347 0.236 0.311 32 4 ' '
4 0.847 0.264 0.811 32 4 ' '
5 0.153 0.736 0.189 32 13 ' '
6 0.653 0.764 0.689 32 13 ' '
_platon_squeeze_details          
;
;
# start Validation Reply Form
_vrf_THETM01_c__users_chmmjh_desktop_tanya44_t44sr 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Weakly diffracting crystal
;
_vrf_PLAT241_c__users_chmmjh_desktop_tanya44_t44sr 
;
PROBLEM: High      Ueq as Compared to Neighbors for .....        C45 Check 
RESPONSE: dynamic disorder that could not be adequately
modelled
;
_vrf_PLAT242_c__users_chmmjh_desktop_tanya44_t44sr 
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....         N2 Check 
RESPONSE: dynamic disorder that could not be adequately
modelled
;
# end Validation Reply Form
####################################################################### 
# 
# 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_c:
_database_code_depnum_ccdc_archive 'CCDC 1401253'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 tris(iso-nicotinoyl)cyclotriguaiacyclene copper triflate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H102 Cu2 F12 N10 O36 S4'
_chemical_formula_weight         2599.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   14.4856(3)
_cell_length_b                   18.0721(4)
_cell_length_c                   30.4166(7)
_cell_angle_alpha                96.787(2)
_cell_angle_beta                 93.193(2)
_cell_angle_gamma                102.088(2)
_cell_volume                     7704.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2676
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7484
_exptl_absorpt_correction_T_max  0.8614
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Agilent Supernova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52923
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         62.21
_reflns_number_total             23197
_reflns_number_gt                16042
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          SQUEEZE

_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         23197
_refine_ls_number_parameters     1452
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.1063
_refine_ls_wR_factor_ref         0.3235
_refine_ls_wR_factor_gt          0.2998
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_restrained_S_all      1.225
_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 0.96962(5) 0.52390(3) 0.29794(3) 0.0602(3) Uani 1 1 d . . .
S1 S 0.64548(11) 0.14539(11) 0.34711(7) 0.0884(5) Uani 1 1 d . . .
F1 F 0.7702(3) 0.1468(3) 0.28876(17) 0.1207(14) Uani 1 1 d . . .
O1 O 0.6271(4) 0.7375(3) 0.01247(16) 0.1130(17) Uani 1 1 d . . .
N1 N 0.8466(4) 0.9493(4) -0.13027(15) 0.0904(17) Uani 1 1 d . . .
C1 C 0.4714(3) 0.8893(3) 0.07309(14) 0.0508(11) Uani 1 1 d . . .
Cu2 Cu 2.09251(6) 1.04031(7) 0.18759(2) 0.0874(4) Uani 1 1 d . . .
S2 S 2.04142(17) 1.21865(17) 0.16684(7) 0.1171(7) Uani 1 1 d . . .
F2 F 0.8217(3) 0.2200(3) 0.34961(16) 0.1274(16) Uani 1 1 d . . .
O2 O 0.6261(3) 0.8703(3) -0.01934(12) 0.0950(14) Uani 1 1 d . . .
N2 N 0.9006(3) 0.5998(2) 0.27583(14) 0.0561(10) Uani 1 1 d . . .
C2 C 0.5261(4) 0.9026(3) 0.03753(15) 0.0598(12) Uani 1 1 d . . .
H2 H 0.5289 0.9494 0.0257 0.072 Uiso 1 1 calc R . .
S3 S 2.14795(11) 0.85789(13) 0.18979(6) 0.0917(6) Uani 1 1 d . . .
F3 F 0.8049(3) 0.1007(3) 0.34614(18) 0.1283(18) Uani 1 1 d . . .
O3 O 0.7628(4) 0.8957(6) 0.02120(17) 0.176(4) Uani 1 1 d . . .
N3 N 0.8655(3) 1.4378(2) 0.26677(16) 0.0669(12) Uani 1 1 d . . .
C3 C 0.5768(4) 0.8522(4) 0.01824(18) 0.0729(16) Uani 1 1 d . . .
F4 F 1.9398(8) 1.3152(6) 0.1835(3) 0.242(4) Uani 1 1 d . . .
O4 O 0.6453(4) 1.1960(2) 0.11382(14) 0.0938(14) Uani 1 1 d . . .
N4 N 1.0679(3) 0.6105(2) 0.33234(14) 0.0533(10) Uani 1 1 d . . .
C4 C 0.5765(4) 0.7844(4) 0.03424(19) 0.0747(16) Uani 1 1 d . . .
F5 F 1.8606(5) 1.2031(5) 0.1585(3) 0.199(3) Uani 1 1 d . . .
O5 O 0.6527(3) 1.19911(19) 0.20263(12) 0.0681(9) Uani 1 1 d . . .
N5 N 1.9570(3) 0.5525(2) 0.68352(15) 0.0632(11) Uani 1 1 d . . .
C5 C 0.5223(4) 0.7677(4) 0.06988(17) 0.0702(14) Uani 1 1 d . . .
H5 H 0.5197 0.7205 0.0810 0.084 Uiso 1 1 calc R . .
F6 F 1.9253(6) 1.2317(6) 0.2260(3) 0.214(4) Uani 1 1 d . . .
O6 O 0.5670(3) 1.2824(3) 0.18154(18) 0.1016(15) Uani 1 1 d . . .
N6 N 2.0369(3) 1.0357(3) 0.24570(14) 0.0740(14) Uani 1 1 d . . .
C6 C 0.4720(3) 0.8189(3) 0.08931(15) 0.0577(12) Uani 1 1 d . . .
F7 F 2.1441(4) 0.8548(4) 0.27568(16) 0.153(2) Uani 1 1 d . . .
O7 O 0.6828(3) 0.8718(3) 0.28207(13) 0.0798(11) Uani 1 1 d . . .
N7 N 1.8323(3) 0.9078(4) 0.12770(15) 0.0830(15) Uani 1 1 d . . .
C7 C 0.4220(4) 0.7984(3) 0.12971(15) 0.0559(11) Uani 1 1 d . . .
H7A H 0.3676 0.8235 0.1320 0.067 Uiso 1 1 calc R . .
H7B H 0.3970 0.7425 0.1263 0.067 Uiso 1 1 calc R . .
F8 F 2.1713(3) 0.7544(4) 0.2403(2) 0.148(2) Uani 1 1 d . . .
O8 O 0.6622(2) 0.7390(2) 0.22895(12) 0.0649(9) Uani 1 1 d . . .
N8 N 2.3458(4) 1.1780(5) 0.2531(2) 0.112(2) Uani 1 1 d . . .
C8 C 0.4866(3) 0.8223(2) 0.17162(14) 0.0430(9) Uani 1 1 d . . .
F9 F 2.2801(3) 0.8579(3) 0.25190(16) 0.1326(18) Uani 1 1 d . . .
O9 O 0.7975(3) 0.8153(2) 0.21172(15) 0.0768(11) Uani 1 1 d . . .
N9 N 0.8843(6) 0.3003(5) 0.4465(3) 0.131(3) Uani 1 1 d . . .
C9 C 0.5452(3) 0.7748(3) 0.18306(15) 0.0508(11) Uani 1 1 d . . .
H9 H 0.5403 0.7273 0.1649 0.061 Uiso 1 1 calc R . .
O10 O 1.0616(3) 0.5314(2) 0.23351(15) 0.0892(13) Uani 1 1 d . . .
C10 C 0.6090(3) 0.7930(3) 0.21878(18) 0.0586(12) Uani 1 1 d . . .
O11 O 0.8818(3) 0.5176(2) 0.36222(14) 0.0798(11) Uani 1 1 d . . .
C11 C 0.6184(4) 0.8597(3) 0.24649(15) 0.0566(12) Uani 1 1 d . . .
O12 O 1.4289(2) 0.8653(2) 0.36601(10) 0.0614(9) Uani 1 1 d . . .
C12 C 0.5602(3) 0.9099(3) 0.23634(16) 0.0584(12) Uani 1 1 d . . .
H12 H 0.5663 0.9573 0.2547 0.070 Uiso 1 1 calc R . .
O13 O 1.3514(2) 0.76962(17) 0.42013(11) 0.0556(8) Uani 1 1 d . . .
C13 C 0.4926(3) 0.8906(3) 0.19903(14) 0.0499(11) Uani 1 1 d . . .
O14 O 1.2506(2) 0.8494(2) 0.42481(14) 0.0743(11) Uani 1 1 d . . .
C14 C 0.4350(3) 0.9486(3) 0.19172(15) 0.0527(11) Uani 1 1 d . . .
H14A H 0.3758 0.9226 0.1734 0.063 Uiso 1 1 calc R . .
H14B H 0.4170 0.9693 0.2208 0.063 Uiso 1 1 calc R . .
O15 O 1.5890(3) 0.6697(2) 0.60112(14) 0.0754(11) Uani 1 1 d . . .
C15 C 0.4838(3) 1.0138(3) 0.16948(15) 0.0501(11) Uani 1 1 d . . .
O16 O 1.7805(2) 0.71094(19) 0.60591(11) 0.0589(8) Uani 1 1 d . . .
C16 C 0.5391(3) 1.0784(3) 0.19411(15) 0.0499(11) Uani 1 1 d . . .
H16 H 0.5411 1.0826 0.2256 0.060 Uiso 1 1 calc R . .
O17 O 1.7699(3) 0.7553(2) 0.67650(13) 0.0782(11) Uani 1 1 d . . .
C17 C 0.5915(4) 1.1373(3) 0.17503(17) 0.0619(13) Uani 1 1 d . . .
O18 O 1.99313(18) 0.90880(17) 0.44390(9) 0.0451(7) Uani 1 1 d . . .
C18 C 0.5902(4) 1.1352(3) 0.12913(19) 0.0701(15) Uani 1 1 d . . .
O19 O 1.89820(19) 0.96840(18) 0.38407(9) 0.0465(7) Uani 1 1 d . . .
C19 C 0.5312(4) 1.0708(3) 0.10262(19) 0.0724(15) Uani 1 1 d . . .
H19 H 0.5272 1.0684 0.0712 0.087 Uiso 1 1 calc R . .
O20 O 1.9876(2) 1.08664(18) 0.40658(9) 0.0499(7) Uani 1 1 d . . .
C20 C 0.4791(4) 1.0110(3) 0.12210(17) 0.0599(12) Uani 1 1 d . . .
O21 O 1.9815(3) 0.9668(3) 0.15543(11) 0.0865(13) Uani 1 1 d . . .
C21 C 0.4198(4) 0.9463(3) 0.09101(16) 0.0622(13) Uani 1 1 d . . .
H21A H 0.3668 0.9206 0.1068 0.075 Uiso 1 1 calc R . .
H21B H 0.3921 0.9672 0.0660 0.075 Uiso 1 1 calc R . .
O22 O 2.2037(3) 1.1181(3) 0.21699(13) 0.1049(16) Uani 1 1 d . . .
C22 C 0.6290(8) 0.6641(5) 0.0312(3) 0.142(4) Uani 1 1 d . . .
H22A H 0.6518 0.6757 0.0628 0.213 Uiso 1 1 calc R . .
H22B H 0.6715 0.6372 0.0151 0.213 Uiso 1 1 calc R . .
H22C H 0.5650 0.6318 0.0281 0.213 Uiso 1 1 calc R . .
O23 O 0.5922(4) 0.0783(3) 0.3142(3) 0.137(2) Uani 1 1 d . . .
C23 C 0.7174(5) 0.8997(7) -0.0125(2) 0.140(4) Uani 1 1 d . . .
O24 O 0.6244(3) 0.2135(3) 0.33775(18) 0.0957(14) Uani 1 1 d . . .
C24 C 0.7602(5) 0.9146(6) -0.0547(2) 0.109(3) Uani 1 1 d . . .
O25 O 0.6520(4) 0.1299(6) 0.3886(2) 0.193(4) Uani 1 1 d . . .
C25 C 0.8585(7) 0.9207(7) -0.0559(3) 0.152(4) Uani 1 1 d . . .
H25 H 0.8956 0.9139 -0.0306 0.183 Uiso 1 1 calc R . .
O26 O 2.0241(4) 1.1421(3) 0.17548(16) 0.1075(16) Uani 1 1 d . . .
C26 C 0.9000(7) 0.9366(8) -0.0941(3) 0.164(5) Uani 1 1 d . . .
H26 H 0.9659 0.9389 -0.0957 0.197 Uiso 1 1 calc R . .
O27 O 2.1111(6) 1.2641(6) 0.1968(3) 0.184(3) Uani 1 1 d . . .
C27 C 0.7568(5) 0.9290(5) -0.1295(2) 0.098(2) Uani 1 1 d . . .
H27 H 0.7185 0.9267 -0.1562 0.117 Uiso 1 1 calc R . .
O28 O 2.0450(7) 1.2315(5) 0.1227(2) 0.175(3) Uani 1 1 d . . .
C28 C 0.7127(5) 0.9105(5) -0.0926(2) 0.101(2) Uani 1 1 d . . .
H28 H 0.6456 0.8943 -0.0947 0.122 Uiso 1 1 calc R . .
O29 O 2.1698(3) 0.9420(3) 0.19971(13) 0.0853(12) Uani 1 1 d . . .
C29 C 0.7151(6) 0.9513(6) 0.3021(3) 0.123(3) Uani 1 1 d . . .
H29A H 0.7300 0.9837 0.2787 0.185 Uiso 1 1 calc R . .
H29B H 0.7719 0.9562 0.3222 0.185 Uiso 1 1 calc R . .
H29C H 0.6650 0.9671 0.3188 0.185 Uiso 1 1 calc R . .
O30 O 2.0495(3) 0.8212(4) 0.18493(17) 0.1132(17) Uani 1 1 d . . .
C30 C 0.7579(4) 0.7603(3) 0.22666(19) 0.0678(14) Uani 1 1 d . . .
O31 O 2.2056(3) 0.8291(3) 0.15720(18) 0.1105(17) Uani 1 1 d . . .
C31 C 0.8063(3) 0.7026(3) 0.24326(17) 0.0577(12) Uani 1 1 d . . .
C32 C 0.7581(4) 0.6441(3) 0.2645(2) 0.0669(14) Uani 1 1 d . . .
H32 H 0.6923 0.6384 0.2679 0.080 Uiso 1 1 calc R . .
C33 C 0.8079(4) 0.5945(3) 0.2804(2) 0.0677(14) Uani 1 1 d . . .
H33 H 0.7752 0.5548 0.2952 0.081 Uiso 1 1 calc R . .
C34 C 0.9470(4) 0.6570(3) 0.25483(18) 0.0597(12) Uani 1 1 d . . .
H34 H 1.0126 0.6613 0.2512 0.072 Uiso 1 1 calc R . .
C35 C 0.9010(4) 0.7091(3) 0.23859(18) 0.0614(13) Uani 1 1 d . . .
H35 H 0.9349 0.7491 0.2243 0.074 Uiso 1 1 calc R . .
C36 C 0.6277(11) 1.2008(8) 0.0671(3) 0.221(8) Uani 1 1 d . . .
H36A H 0.6494 1.1597 0.0494 0.332 Uiso 1 1 calc R . .
H36B H 0.6621 1.2503 0.0603 0.332 Uiso 1 1 calc R . .
H36C H 0.5596 1.1956 0.0599 0.332 Uiso 1 1 calc R . .
C37 C 0.6360(4) 1.2692(4) 0.2005(2) 0.0771(16) Uani 1 1 d . . .
C38 C 0.7154(4) 1.3263(3) 0.2243(2) 0.0767(16) Uani 1 1 d . . .
C39 C 0.7499(4) 1.3226(3) 0.2663(2) 0.0748(16) Uani 1 1 d . . .
H39 H 0.7233 1.2811 0.2814 0.090 Uiso 1 1 calc R . .
C40 C 0.8254(4) 1.3807(3) 0.2873(2) 0.0714(15) Uani 1 1 d . . .
H40 H 0.8479 1.3785 0.3170 0.086 Uiso 1 1 calc R . .
C41 C 0.8327(5) 1.4390(4) 0.2241(2) 0.0831(18) Uani 1 1 d . . .
H41 H 0.8646 1.4781 0.2086 0.100 Uiso 1 1 calc R . .
C42 C 0.7571(5) 1.3874(4) 0.2022(2) 0.0901(19) Uani 1 1 d . . .
H42 H 0.7335 1.3925 0.1732 0.108 Uiso 1 1 calc R . .
C43 C 1.5764(2) 0.9509(2) 0.47033(13) 0.0361(9) Uani 1 1 d . . .
C44 C 1.5443(3) 0.9385(3) 0.42584(14) 0.0437(10) Uani 1 1 d . . .
H44 H 1.5749 0.9714 0.4064 0.052 Uiso 1 1 calc R . .
C45 C 1.4689(3) 0.8797(3) 0.40895(14) 0.0461(10) Uani 1 1 d . . .
C46 C 1.4278(3) 0.8316(2) 0.43768(16) 0.0477(10) Uani 1 1 d . . .
C47 C 1.4581(3) 0.8411(2) 0.48180(15) 0.0446(10) Uani 1 1 d . . .
H47 H 1.4279 0.8067 0.5006 0.054 Uiso 1 1 calc R . .
C48 C 1.5332(3) 0.9013(2) 0.49940(13) 0.0377(9) Uani 1 1 d . . .
C49 C 1.5597(3) 0.9126(2) 0.54889(13) 0.0392(9) Uani 1 1 d . . .
H49A H 1.5009 0.9033 0.5644 0.047 Uiso 1 1 calc R . .
H49B H 1.5926 0.9665 0.5581 0.047 Uiso 1 1 calc R . .
C50 C 1.6226(3) 0.8616(2) 0.56394(12) 0.0380(9) Uani 1 1 d . . .
C51 C 1.5771(3) 0.7904(3) 0.57460(15) 0.0490(10) Uani 1 1 d . . .
H51 H 1.5098 0.7765 0.5719 0.059 Uiso 1 1 calc R . .
C52 C 1.6276(3) 0.7406(3) 0.58884(16) 0.0548(11) Uani 1 1 d . . .
C53 C 1.7263(3) 0.7618(3) 0.59246(15) 0.0501(11) Uani 1 1 d . . .
C54 C 1.7715(3) 0.8314(3) 0.58242(14) 0.0449(10) Uani 1 1 d . . .
H54 H 1.8387 0.8448 0.5852 0.054 Uiso 1 1 calc R . .
C55 C 1.7205(3) 0.8834(2) 0.56801(12) 0.0369(9) Uani 1 1 d . . .
C56 C 1.7757(3) 0.9593(2) 0.55784(12) 0.0372(9) Uani 1 1 d . . .
H56A H 1.7378 0.9982 0.5645 0.045 Uiso 1 1 calc R . .
H56B H 1.8346 0.9744 0.5779 0.045 Uiso 1 1 calc R . .
C57 C 1.8018(3) 0.9597(2) 0.51044(13) 0.0362(8) Uani 1 1 d . . .
C58 C 1.8816(3) 0.9309(2) 0.49905(12) 0.0368(9) Uani 1 1 d . . .
H58 H 1.9131 0.9087 0.5206 0.044 Uiso 1 1 calc R . .
C59 C 1.9155(3) 0.9339(2) 0.45768(13) 0.0421(9) Uani 1 1 d . . .
C60 C 1.8657(3) 0.9655(2) 0.42673(12) 0.0395(9) Uani 1 1 d . . .
C61 C 1.7875(3) 0.9930(2) 0.43655(13) 0.0391(9) Uani 1 1 d . . .
H61 H 1.7563 1.0146 0.4147 0.047 Uiso 1 1 calc R . .
C62 C 1.7528(3) 0.9898(2) 0.47819(13) 0.0369(9) Uani 1 1 d . . .
C63 C 1.6604(3) 1.0159(2) 0.48562(13) 0.0369(9) Uani 1 1 d . . .
H63A H 1.6585 1.0336 0.5176 0.044 Uiso 1 1 calc R . .
H63B H 1.6573 1.0592 0.4689 0.044 Uiso 1 1 calc R . .
C64 C 1.4618(10) 0.9123(9) 0.3392(3) 0.262(11) Uani 1 1 d . . .
H64A H 1.4663 0.9647 0.3532 0.392 Uiso 1 1 calc R . .
H64B H 1.4193 0.9024 0.3119 0.392 Uiso 1 1 calc R . .
H64C H 1.5248 0.9055 0.3319 0.392 Uiso 1 1 calc R . .
C65 C 1.2682(3) 0.7887(3) 0.41171(17) 0.0571(12) Uani 1 1 d . . .
C66 C 1.1993(3) 0.7246(3) 0.38378(16) 0.0525(11) Uani 1 1 d . . .
C67 C 1.1027(4) 0.7226(3) 0.3851(2) 0.0735(16) Uani 1 1 d . . .
H67 H 1.0807 0.7603 0.4035 0.088 Uiso 1 1 calc R . .
C68 C 1.0403(4) 0.6639(3) 0.3588(2) 0.0687(15) Uani 1 1 d . . .
H68 H 0.9744 0.6617 0.3596 0.082 Uiso 1 1 calc R . .
C69 C 1.1624(3) 0.6144(3) 0.33037(18) 0.0576(12) Uani 1 1 d . . .
H69 H 1.1824 0.5775 0.3103 0.069 Uiso 1 1 calc R . .
C70 C 1.2301(3) 0.6695(2) 0.35624(16) 0.0509(11) Uani 1 1 d . . .
H70 H 1.2957 0.6698 0.3553 0.061 Uiso 1 1 calc R . .
C71 C 1.4882(4) 0.6460(4) 0.5968(3) 0.103(2) Uani 1 1 d . . .
H71A H 1.4611 0.6825 0.6157 0.155 Uiso 1 1 calc R . .
H71B H 1.4696 0.5952 0.6061 0.155 Uiso 1 1 calc R . .
H71C H 1.4647 0.6442 0.5658 0.155 Uiso 1 1 calc R . .
C72 C 1.7966(4) 0.7127(3) 0.64975(18) 0.0578(12) Uani 1 1 d . . .
C73 C 1.8515(4) 0.6547(3) 0.66049(17) 0.0580(12) Uani 1 1 d . . .
C74 C 1.8834(4) 0.6569(3) 0.7044(2) 0.0713(15) Uani 1 1 d . . .
H74 H 1.8700 0.6932 0.7271 0.086 Uiso 1 1 calc R . .
C75 C 1.9351(5) 0.6047(3) 0.7139(2) 0.0805(17) Uani 1 1 d . . .
H75 H 1.9571 0.6055 0.7440 0.097 Uiso 1 1 calc R . .
C76 C 1.9233(4) 0.5508(3) 0.6428(2) 0.0741(16) Uani 1 1 d . . .
H76 H 1.9352 0.5121 0.6213 0.089 Uiso 1 1 calc R . .
C77 C 1.8709(4) 0.6010(3) 0.6283(2) 0.0706(14) Uani 1 1 d . . .
H77 H 1.8498 0.5984 0.5979 0.085 Uiso 1 1 calc R . .
C78 C 2.0399(3) 0.8721(3) 0.47461(15) 0.0470(10) Uani 1 1 d . . .
H78A H 2.0534 0.9046 0.5034 0.070 Uiso 1 1 calc R . .
H78B H 2.0993 0.8635 0.4633 0.070 Uiso 1 1 calc R . .
H78C H 1.9989 0.8230 0.4782 0.070 Uiso 1 1 calc R . .
C79 C 1.9589(3) 1.0342(3) 0.37833(14) 0.0477(11) Uani 1 1 d . . .
C80 C 1.9845(3) 1.0319(3) 0.33117(14) 0.0517(11) Uani 1 1 d . . .
C81 C 1.9727(3) 0.9644(3) 0.30257(16) 0.0571(12) Uani 1 1 d . . .
H81 H 1.9458 0.9166 0.3117 0.069 Uiso 1 1 calc R . .
C82 C 2.0015(4) 0.9692(4) 0.26021(16) 0.0675(15) Uani 1 1 d . . .
H82 H 1.9959 0.9233 0.2405 0.081 Uiso 1 1 calc R . .
C83 C 2.0442(4) 1.1021(4) 0.27367(18) 0.0753(16) Uani 1 1 d . . .
H83 H 2.0659 1.1496 0.2631 0.090 Uiso 1 1 calc R . .
C84 C 2.0208(4) 1.1015(4) 0.31674(16) 0.0670(14) Uani 1 1 d . . .
H84 H 2.0292 1.1479 0.3363 0.080 Uiso 1 1 calc R . .
C85 C 1.8916(4) 0.9612(4) 0.15354(17) 0.0775(17) Uani 1 1 d . . .
C86 C 1.8405(4) 1.0099(5) 0.1801(2) 0.099(2) Uani 1 1 d . . .
H86A H 1.8695 1.0646 0.1800 0.118 Uiso 1 1 calc R . .
H86B H 1.8398 0.9986 0.2111 0.118 Uiso 1 1 calc R . .
C87 C 1.7426(5) 0.9898(6) 0.1572(3) 0.106(2) Uani 1 1 d . . .
H87A H 1.6945 0.9880 0.1792 0.127 Uiso 1 1 calc R . .
H87B H 1.7338 1.0276 0.1372 0.127 Uiso 1 1 calc R . .
C88 C 1.7347(4) 0.9138(5) 0.1317(2) 0.086(2) Uani 1 1 d . . .
H88A H 1.7008 0.8732 0.1477 0.104 Uiso 1 1 calc R . .
H88B H 1.7008 0.9103 0.1021 0.104 Uiso 1 1 calc R . .
C89 C 1.8615(7) 0.8417(6) 0.1029(3) 0.129(3) Uani 1 1 d . . .
H89A H 1.9296 0.8461 0.1094 0.193 Uiso 1 1 calc R . .
H89B H 1.8477 0.8413 0.0710 0.193 Uiso 1 1 calc R . .
H89C H 1.8265 0.7943 0.1120 0.193 Uiso 1 1 calc R . .
C94 C 0.8589(6) 0.3513(6) 0.4252(4) 0.132(4) Uani 1 1 d . . .
C95 C 0.7599(9) 0.3507(10) 0.4330(5) 0.202(6) Uani 1 1 d . . .
H95A H 0.7180 0.3314 0.4054 0.242 Uiso 1 1 calc R . .
H95B H 0.7522 0.4027 0.4441 0.242 Uiso 1 1 calc R . .
C90 C 2.1888(6) 0.8314(7) 0.2409(3) 0.128(3) Uani 1 1 d . . .
C96 C 0.7370(14) 0.2966(13) 0.4686(8) 0.301(14) Uani 1 1 d . . .
H96A H 0.7315 0.3259 0.4976 0.361 Uiso 1 1 calc R . .
H96B H 0.6766 0.2591 0.4597 0.361 Uiso 1 1 calc R . .
C97 C 0.8147(10) 0.2586(9) 0.4714(5) 0.184(6) Uani 1 1 d . . .
H97A H 0.8394 0.2612 0.5027 0.221 Uiso 1 1 calc R . .
H97B H 0.7950 0.2044 0.4582 0.221 Uiso 1 1 calc R . .
C98 C 0.9760(8) 0.2780(7) 0.4413(6) 0.191(6) Uani 1 1 d . . .
H98A H 1.0038 0.2978 0.4152 0.287 Uiso 1 1 calc R . .
H98B H 0.9660 0.2222 0.4374 0.287 Uiso 1 1 calc R . .
H98C H 1.0191 0.2993 0.4679 0.287 Uiso 1 1 calc R . .
C99 C 0.7664(5) 0.1520(4) 0.3329(3) 0.099(2) Uani 1 1 d . . .
C100 C 1.9453(12) 1.2448(9) 0.1832(5) 0.172(5) Uani 1 1 d . . .
C101 C 2.2688(5) 1.1231(5) 0.2469(2) 0.100(2) Uani 1 1 d . . .
C102 C 2.2751(7) 1.0768(5) 0.2810(3) 0.118(3) Uani 1 1 d . . .
H10A H 2.2641 1.0224 0.2682 0.142 Uiso 1 1 calc R . .
H10B H 2.2270 1.0825 0.3023 0.142 Uiso 1 1 calc R . .
C103 C 2.3721(6) 1.1029(6) 0.3037(2) 0.102(2) Uani 1 1 d . . .
H10C H 2.3700 1.1058 0.3363 0.123 Uiso 1 1 calc R . .
H10D H 2.4128 1.0675 0.2938 0.123 Uiso 1 1 calc R . .
C104 C 2.4083(6) 1.1793(7) 0.2909(3) 0.120(3) Uani 1 1 d . . .
H10E H 2.4037 1.2203 0.3148 0.144 Uiso 1 1 calc R . .
H10F H 2.4748 1.1857 0.2833 0.144 Uiso 1 1 calc R . .
C105 C 2.3544(9) 1.2458(10) 0.2274(4) 0.220(8) Uani 1 1 d . . .
H10G H 2.2962 1.2404 0.2081 0.330 Uiso 1 1 calc R . .
H10H H 2.4083 1.2477 0.2091 0.330 Uiso 1 1 calc R . .
H10I H 2.3643 1.2930 0.2482 0.330 Uiso 1 1 calc R . .
O124 O 0.9044(5) 0.3907(4) 0.4006(2) 0.137(2) Uani 1 1 d . . .
C91 C 1.7575(7) 0.7554(6) 0.4008(4) 0.121(3) Uiso 1 1 d D . .
C92 C 1.6832(8) 0.7752(6) 0.4242(4) 0.135(3) Uiso 1 1 d . . .
H92A H 1.6238 0.7636 0.4046 0.162 Uiso 1 1 calc R . .
H92B H 1.6985 0.8303 0.4355 0.162 Uiso 1 1 calc R . .
C93 C 1.6723(11) 0.7277(8) 0.4628(5) 0.182(5) Uiso 1 1 d . . .
H93A H 1.6567 0.7579 0.4897 0.218 Uiso 1 1 calc R . .
H93B H 1.6214 0.6812 0.4549 0.218 Uiso 1 1 calc R . .
C106 C 1.8874(11) 0.7011(8) 0.4242(5) 0.190(5) Uiso 1 1 d . . .
H10J H 1.8886 0.6604 0.4001 0.285 Uiso 1 1 calc R . .
H10K H 1.8976 0.6831 0.4529 0.285 Uiso 1 1 calc R . .
H10L H 1.9376 0.7457 0.4216 0.285 Uiso 1 1 calc R . .
O107 O 1.8108(13) 0.7782(10) 0.3624(6) 0.314(7) Uiso 1 1 d . . .
N13 N 1.7997(14) 0.7213(10) 0.4215(6) 0.252(6) Uiso 1 1 d D . .
C108 C 1.7552(15) 0.7095(12) 0.4698(7) 0.247(8) Uiso 1 1 d D . .
H10M H 1.7476 0.6561 0.4759 0.296 Uiso 1 1 calc R . .
H10N H 1.7948 0.7442 0.4946 0.296 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
Cu1 N2 2.013(4) . ?
Cu1 N4 2.020(4) . ?
Cu1 N5 2.022(4) 2_866 ?
Cu1 N3 2.026(4) 1_545 ?
Cu1 O11 2.392(5) . ?
Cu1 O10 2.432(5) . ?
S1 O25 1.327(6) . ?
S1 O24 1.386(4) . ?
S1 O23 1.518(6) . ?
S1 C99 1.810(8) . ?
F1 C99 1.341(9) . ?
O1 C4 1.369(7) . ?
O1 C22 1.510(10) . ?
N1 C27 1.278(8) . ?
N1 C26 1.377(11) . ?
N1 Cu2 2.008(5) 2_875 ?
C1 C2 1.390(7) . ?
C1 C6 1.420(7) . ?
C1 C21 1.467(7) . ?
Cu2 O21 1.983(4) . ?
Cu2 N6 1.986(4) . ?
Cu2 O22 1.991(5) . ?
Cu2 N1 2.008(5) 2_875 ?
Cu2 O26 2.321(6) . ?
Cu2 O29 2.342(5) . ?
S2 O27 1.377(8) . ?
S2 O28 1.392(6) . ?
S2 O26 1.412(6) . ?
S2 C100 1.646(15) . ?
F2 C99 1.343(9) . ?
O2 C23 1.313(8) . ?
O2 C3 1.416(6) . ?
N2 C33 1.343(7) . ?
N2 C34 1.356(6) . ?
C2 C3 1.384(8) . ?
S3 O30 1.433(5) . ?
S3 O31 1.450(5) . ?
S3 O29 1.478(5) . ?
S3 C90 1.785(10) . ?
F3 C99 1.269(8) . ?
O3 C23 1.203(8) . ?
N3 C40 1.317(7) . ?
N3 C41 1.362(7) . ?
N3 Cu1 2.026(4) 1_565 ?
C3 C4 1.370(9) . ?
F4 C100 1.291(15) . ?
O4 C18 1.362(6) . ?
O4 C36 1.447(10) . ?
N4 C68 1.324(6) . ?
N4 C69 1.361(6) . ?
C4 C5 1.398(8) . ?
F5 C100 1.420(16) . ?
O5 C37 1.346(7) . ?
O5 C17 1.421(6) . ?
N5 C76 1.300(7) . ?
N5 C75 1.339(7) . ?
N5 Cu1 2.022(4) 2_866 ?
C5 C6 1.391(7) . ?
F6 C100 1.385(16) . ?
O6 C37 1.208(7) . ?
N6 C82 1.340(8) . ?
N6 C83 1.367(8) . ?
C6 C7 1.505(7) . ?
F7 C90 1.342(12) . ?
O7 C11 1.355(6) . ?
O7 C29 1.460(9) . ?
N7 C85 1.299(8) . ?
N7 C88 1.451(8) . ?
N7 C89 1.486(10) . ?
C7 C8 1.501(6) . ?
F8 C90 1.359(11) . ?
O8 C30 1.367(7) . ?
O8 C10 1.415(6) . ?
N8 C101 1.316(10) . ?
N8 C104 1.419(10) . ?
N8 C105 1.518(15) . ?
C8 C9 1.387(6) . ?
C8 C13 1.390(6) . ?
F9 C90 1.319(8) . ?
O9 C30 1.193(6) . ?
N9 C94 1.290(11) . ?
N9 C97 1.435(13) . ?
N9 C98 1.477(13) . ?
C9 C10 1.349(7) . ?
C10 C11 1.364(7) . ?
C11 C12 1.409(7) . ?
O12 C64 1.285(9) . ?
O12 C45 1.372(5) . ?
C12 C13 1.417(7) . ?
O13 C65 1.341(6) . ?
O13 C46 1.427(5) . ?
C13 C14 1.498(6) . ?
O14 C65 1.205(6) . ?
C14 C15 1.497(6) . ?
O15 C52 1.388(6) . ?
O15 C71 1.427(7) . ?
C15 C16 1.378(6) . ?
C15 C20 1.433(7) . ?
O16 C72 1.336(6) . ?
O16 C53 1.410(5) . ?
C16 C17 1.379(7) . ?
O17 C72 1.189(6) . ?
C17 C18 1.391(7) . ?
O18 C59 1.367(5) . ?
O18 C78 1.427(5) . ?
C18 C19 1.421(8) . ?
O19 C79 1.359(5) . ?
O19 C60 1.408(5) . ?
C19 C20 1.396(7) . ?
O20 C79 1.188(5) . ?
C20 C21 1.492(7) . ?
O21 C85 1.282(7) . ?
O22 C101 1.254(8) . ?
C23 C24 1.487(8) . ?
C24 C28 1.295(9) . ?
C24 C25 1.407(11) . ?
C25 C26 1.372(11) . ?
C27 C28 1.362(8) . ?
C30 C31 1.490(7) . ?
C31 C35 1.369(7) . ?
C31 C32 1.387(7) . ?
C32 C33 1.375(7) . ?
C34 C35 1.383(7) . ?
C37 C38 1.465(8) . ?
C38 C39 1.360(8) . ?
C38 C42 1.406(9) . ?
C39 C40 1.410(8) . ?
C41 C42 1.361(8) . ?
C43 C44 1.383(6) . ?
C43 C48 1.410(6) . ?
C43 C63 1.512(5) . ?
C44 C45 1.381(6) . ?
C45 C46 1.377(7) . ?
C46 C47 1.368(6) . ?
C47 C48 1.399(6) . ?
C48 C49 1.511(5) . ?
C49 C50 1.514(5) . ?
C50 C55 1.384(6) . ?
C50 C51 1.401(6) . ?
C51 C52 1.367(6) . ?
C52 C53 1.394(7) . ?
C53 C54 1.367(6) . ?
C54 C55 1.405(6) . ?
C55 C56 1.511(6) . ?
C56 C57 1.511(5) . ?
C57 C62 1.403(5) . ?
C57 C58 1.408(6) . ?
C58 C59 1.379(6) . ?
C59 C60 1.399(6) . ?
C60 C61 1.362(6) . ?
C61 C62 1.391(5) . ?
C62 C63 1.530(5) . ?
C65 C66 1.499(6) . ?
C66 C70 1.387(6) . ?
C66 C67 1.394(7) . ?
C67 C68 1.378(7) . ?
C69 C70 1.376(6) . ?
C72 C73 1.497(7) . ?
C73 C77 1.378(8) . ?
C73 C74 1.383(7) . ?
C74 C75 1.368(8) . ?
C76 C77 1.393(7) . ?
C79 C80 1.499(6) . ?
C80 C81 1.385(7) . ?
C80 C84 1.390(7) . ?
C81 C82 1.383(7) . ?
C83 C84 1.372(7) . ?
C85 C86 1.465(9) . ?
C86 C87 1.497(9) . ?
C87 C88 1.473(11) . ?
C94 O124 1.217(9) . ?
C94 C95 1.465(15) . ?
C95 C96 1.546(17) . ?
C96 C97 1.440(19) . ?
C101 C102 1.419(11) . ?
C102 C103 1.487(11) . ?
C103 C104 1.476(12) . ?
C91 N13 1.165(17) . ?
C91 C92 1.406(13) . ?
C91 O107 1.486(18) . ?
C92 C93 1.530(15) . ?
C93 C108 1.32(2) . ?
C106 N13 1.39(2) . ?
N13 C108 1.65(2) . ?

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
N2 Cu1 N4 89.94(15) . . ?
N2 Cu1 N5 176.34(19) . 2_866 ?
N4 Cu1 N5 90.49(15) . 2_866 ?
N2 Cu1 N3 89.44(15) . 1_545 ?
N4 Cu1 N3 176.2(2) . 1_545 ?
N5 Cu1 N3 90.38(16) 2_866 1_545 ?
N2 Cu1 O11 91.48(16) . . ?
N4 Cu1 O11 89.07(16) . . ?
N5 Cu1 O11 92.16(17) 2_866 . ?
N3 Cu1 O11 87.20(18) 1_545 . ?
N2 Cu1 O10 88.98(17) . . ?
N4 Cu1 O10 89.95(16) . . ?
N5 Cu1 O10 87.38(18) 2_866 . ?
N3 Cu1 O10 93.79(18) 1_545 . ?
O11 Cu1 O10 178.91(15) . . ?
O25 S1 O24 120.9(5) . . ?
O25 S1 O23 113.8(6) . . ?
O24 S1 O23 111.6(3) . . ?
O25 S1 C99 101.2(4) . . ?
O24 S1 C99 104.3(3) . . ?
O23 S1 C99 102.0(4) . . ?
C4 O1 C22 116.0(5) . . ?
C27 N1 C26 116.0(6) . . ?
C27 N1 Cu2 121.6(4) . 2_875 ?
C26 N1 Cu2 118.4(5) . 2_875 ?
C2 C1 C6 114.5(5) . . ?
C2 C1 C21 120.0(5) . . ?
C6 C1 C21 125.4(4) . . ?
O21 Cu2 N6 92.81(17) . . ?
O21 Cu2 O22 176.5(2) . . ?
N6 Cu2 O22 89.60(19) . . ?
O21 Cu2 N1 90.19(18) . 2_875 ?
N6 Cu2 N1 176.7(2) . 2_875 ?
O22 Cu2 N1 87.34(19) . 2_875 ?
O21 Cu2 O26 91.0(2) . . ?
N6 Cu2 O26 90.2(2) . . ?
O22 Cu2 O26 86.5(2) . . ?
N1 Cu2 O26 88.5(2) 2_875 . ?
O21 Cu2 O29 91.74(18) . . ?
N6 Cu2 O29 91.26(19) . . ?
O22 Cu2 O29 90.7(2) . . ?
N1 Cu2 O29 89.9(2) 2_875 . ?
O26 Cu2 O29 176.82(17) . . ?
O27 S2 O28 116.6(6) . . ?
O27 S2 O26 110.9(5) . . ?
O28 S2 O26 117.5(4) . . ?
O27 S2 C100 102.3(7) . . ?
O28 S2 C100 105.5(7) . . ?
O26 S2 C100 101.4(7) . . ?
C23 O2 C3 117.2(5) . . ?
C33 N2 C34 118.3(4) . . ?
C33 N2 Cu1 121.5(3) . . ?
C34 N2 Cu1 120.2(3) . . ?
C3 C2 C1 124.2(5) . . ?
O30 S3 O31 115.6(3) . . ?
O30 S3 O29 116.1(3) . . ?
O31 S3 O29 113.6(3) . . ?
O30 S3 C90 103.0(3) . . ?
O31 S3 C90 104.5(5) . . ?
O29 S3 C90 101.5(4) . . ?
C40 N3 C41 118.0(5) . . ?
C40 N3 Cu1 121.5(4) . 1_565 ?
C41 N3 Cu1 120.4(4) . 1_565 ?
C4 C3 C2 120.5(5) . . ?
C4 C3 O2 120.3(6) . . ?
C2 C3 O2 119.1(6) . . ?
C18 O4 C36 115.3(5) . . ?
C68 N4 C69 118.5(4) . . ?
C68 N4 Cu1 119.5(3) . . ?
C69 N4 Cu1 121.9(3) . . ?
O1 C4 C3 116.3(5) . . ?
O1 C4 C5 125.8(6) . . ?
C3 C4 C5 117.8(5) . . ?
C37 O5 C17 116.9(4) . . ?
C76 N5 C75 116.6(5) . . ?
C76 N5 Cu1 122.7(4) . 2_866 ?
C75 N5 Cu1 120.6(4) . 2_866 ?
C6 C5 C4 121.3(6) . . ?
C82 N6 C83 118.9(4) . . ?
C82 N6 Cu2 121.9(4) . . ?
C83 N6 Cu2 118.8(4) . . ?
C5 C6 C1 121.5(5) . . ?
C5 C6 C7 117.3(5) . . ?
C1 C6 C7 121.1(5) . . ?
C11 O7 C29 115.4(5) . . ?
C85 N7 C88 112.3(6) . . ?
C85 N7 C89 122.5(6) . . ?
C88 N7 C89 124.4(6) . . ?
C8 C7 C6 112.0(4) . . ?
C30 O8 C10 116.1(4) . . ?
C101 N8 C104 116.8(8) . . ?
C101 N8 C105 120.2(8) . . ?
C104 N8 C105 121.5(9) . . ?
C9 C8 C13 118.1(4) . . ?
C9 C8 C7 118.5(4) . . ?
C13 C8 C7 123.4(4) . . ?
C94 N9 C97 116.9(10) . . ?
C94 N9 C98 122.1(9) . . ?
C97 N9 C98 120.5(10) . . ?
C10 C9 C8 122.9(5) . . ?
C9 C10 C11 121.3(5) . . ?
C9 C10 O8 118.6(5) . . ?
C11 C10 O8 119.9(4) . . ?
O7 C11 C10 116.8(4) . . ?
O7 C11 C12 125.3(5) . . ?
C10 C11 C12 118.0(4) . . ?
C64 O12 C45 117.4(5) . . ?
C11 C12 C13 120.8(5) . . ?
C65 O13 C46 115.3(3) . . ?
C8 C13 C12 118.9(4) . . ?
C8 C13 C14 125.3(4) . . ?
C12 C13 C14 115.8(4) . . ?
C15 C14 C13 114.7(4) . . ?
C52 O15 C71 117.0(4) . . ?
C16 C15 C20 117.1(4) . . ?
C16 C15 C14 120.7(4) . . ?
C20 C15 C14 122.1(4) . . ?
C72 O16 C53 115.7(4) . . ?
C15 C16 C17 122.8(4) . . ?
C16 C17 C18 121.3(4) . . ?
C16 C17 O5 119.5(4) . . ?
C18 C17 O5 119.1(5) . . ?
C59 O18 C78 116.4(3) . . ?
O4 C18 C17 116.5(5) . . ?
O4 C18 C19 126.1(5) . . ?
C17 C18 C19 117.5(5) . . ?
C79 O19 C60 115.7(3) . . ?
C20 C19 C18 121.0(5) . . ?
C19 C20 C15 120.3(5) . . ?
C19 C20 C21 116.3(5) . . ?
C15 C20 C21 123.4(4) . . ?
C85 O21 Cu2 134.8(5) . . ?
C1 C21 C20 114.2(4) . . ?
C101 O22 Cu2 138.2(6) . . ?
O3 C23 O2 122.4(6) . . ?
O3 C23 C24 123.5(7) . . ?
O2 C23 C24 111.4(6) . . ?
C28 C24 C25 116.2(6) . . ?
C28 C24 C23 124.8(6) . . ?
C25 C24 C23 118.1(6) . . ?
C26 C25 C24 119.2(8) . . ?
S2 O26 Cu2 145.3(3) . . ?
C25 C26 N1 120.2(9) . . ?
N1 C27 C28 124.0(7) . . ?
C24 C28 C27 121.3(7) . . ?
S3 O29 Cu2 136.3(3) . . ?
O9 C30 O8 125.2(5) . . ?
O9 C30 C31 124.2(5) . . ?
O8 C30 C31 110.5(4) . . ?
C35 C31 C32 119.5(4) . . ?
C35 C31 C30 119.1(4) . . ?
C32 C31 C30 121.4(5) . . ?
C33 C32 C31 118.4(5) . . ?
N2 C33 C32 122.9(5) . . ?
N2 C34 C35 121.4(5) . . ?
C31 C35 C34 119.5(5) . . ?
O6 C37 O5 125.1(6) . . ?
O6 C37 C38 125.8(6) . . ?
O5 C37 C38 109.1(5) . . ?
C39 C38 C42 119.3(5) . . ?
C39 C38 C37 123.0(6) . . ?
C42 C38 C37 117.7(6) . . ?
C38 C39 C40 119.6(5) . . ?
N3 C40 C39 121.6(5) . . ?
C42 C41 N3 124.0(6) . . ?
C41 C42 C38 117.3(6) . . ?
C44 C43 C48 119.7(4) . . ?
C44 C43 C63 118.0(4) . . ?
C48 C43 C63 122.2(3) . . ?
C45 C44 C43 121.8(4) . . ?
O12 C45 C46 116.0(4) . . ?
O12 C45 C44 126.1(4) . . ?
C46 C45 C44 117.8(4) . . ?
C47 C46 C45 122.3(4) . . ?
C47 C46 O13 119.7(4) . . ?
C45 C46 O13 118.0(4) . . ?
C46 C47 C48 120.4(4) . . ?
C47 C48 C43 118.0(4) . . ?
C47 C48 C49 118.3(4) . . ?
C43 C48 C49 123.5(3) . . ?
C48 C49 C50 114.6(3) . . ?
C55 C50 C51 120.4(4) . . ?
C55 C50 C49 122.8(4) . . ?
C51 C50 C49 116.8(3) . . ?
C52 C51 C50 121.2(4) . . ?
C51 C52 O15 125.4(4) . . ?
C51 C52 C53 118.6(4) . . ?
O15 C52 C53 116.0(4) . . ?
C54 C53 C52 120.7(4) . . ?
C54 C53 O16 119.3(4) . . ?
C52 C53 O16 120.0(4) . . ?
C53 C54 C55 121.4(4) . . ?
C50 C55 C54 117.7(4) . . ?
C50 C55 C56 124.2(3) . . ?
C54 C55 C56 118.1(3) . . ?
C57 C56 C55 114.7(3) . . ?
C62 C57 C58 119.1(4) . . ?
C62 C57 C56 123.4(3) . . ?
C58 C57 C56 117.5(3) . . ?
C59 C58 C57 122.1(4) . . ?
O18 C59 C58 126.3(4) . . ?
O18 C59 C60 116.7(4) . . ?
C58 C59 C60 117.0(4) . . ?
C61 C60 C59 122.3(4) . . ?
C61 C60 O19 119.6(3) . . ?
C59 C60 O19 118.1(4) . . ?
C60 C61 C62 120.9(4) . . ?
C61 C62 C57 118.6(3) . . ?
C61 C62 C63 117.9(3) . . ?
C57 C62 C63 123.4(3) . . ?
C43 C63 C62 110.2(3) . . ?
O14 C65 O13 124.6(4) . . ?
O14 C65 C66 124.1(4) . . ?
O13 C65 C66 111.3(4) . . ?
C70 C66 C67 120.3(4) . . ?
C70 C66 C65 121.3(4) . . ?
C67 C66 C65 118.4(4) . . ?
C68 C67 C66 117.7(5) . . ?
N4 C68 C67 123.2(5) . . ?
N4 C69 C70 122.6(4) . . ?
C69 C70 C66 117.6(4) . . ?
O17 C72 O16 123.6(5) . . ?
O17 C72 C73 124.9(5) . . ?
O16 C72 C73 111.5(4) . . ?
C77 C73 C74 120.4(5) . . ?
C77 C73 C72 122.2(5) . . ?
C74 C73 C72 117.4(5) . . ?
C75 C74 C73 117.1(5) . . ?
N5 C75 C74 124.4(6) . . ?
N5 C76 C77 125.2(6) . . ?
C73 C77 C76 116.3(5) . . ?
O20 C79 O19 125.0(4) . . ?
O20 C79 C80 124.4(4) . . ?
O19 C79 C80 110.6(4) . . ?
C81 C80 C84 120.5(4) . . ?
C81 C80 C79 122.7(4) . . ?
C84 C80 C79 116.9(5) . . ?
C82 C81 C80 117.5(5) . . ?
N6 C82 C81 122.9(5) . . ?
N6 C83 C84 121.3(6) . . ?
C83 C84 C80 118.8(5) . . ?
O21 C85 N7 122.9(6) . . ?
O21 C85 C86 126.8(6) . . ?
N7 C85 C86 110.2(5) . . ?
C85 C86 C87 103.6(6) . . ?
C88 C87 C86 105.1(7) . . ?
N7 C88 C87 104.0(5) . . ?
O124 C94 N9 128.2(9) . . ?
O124 C94 C95 124.3(10) . . ?
N9 C94 C95 107.4(8) . . ?
C94 C95 C96 104.6(12) . . ?
F9 C90 F7 106.2(8) . . ?
F9 C90 F8 107.3(9) . . ?
F7 C90 F8 103.3(7) . . ?
F9 C90 S3 113.9(6) . . ?
F7 C90 S3 113.3(8) . . ?
F8 C90 S3 112.0(7) . . ?
C97 C96 C95 105.8(11) . . ?
N9 C97 C96 103.9(10) . . ?
F3 C99 F1 107.1(7) . . ?
F3 C99 F2 107.5(6) . . ?
F1 C99 F2 105.9(6) . . ?
F3 C99 S1 114.1(5) . . ?
F1 C99 S1 110.3(5) . . ?
F2 C99 S1 111.4(6) . . ?
F4 C100 F6 102.4(11) . . ?
F4 C100 F5 104.0(13) . . ?
F6 C100 F5 101.2(12) . . ?
F4 C100 S2 118.7(13) . . ?
F6 C100 S2 114.6(12) . . ?
F5 C100 S2 113.8(9) . . ?
O22 C101 N8 124.0(8) . . ?
O22 C101 C102 129.7(8) . . ?
N8 C101 C102 106.3(7) . . ?
C101 C102 C103 106.9(8) . . ?
C104 C103 C102 105.4(7) . . ?
N8 C104 C103 101.1(8) . . ?
N13 C91 C92 110.5(14) . . ?
N13 C91 O107 109.3(14) . . ?
C92 C91 O107 138.5(12) . . ?
C91 C92 C93 106.7(10) . . ?
C108 C93 C92 105.4(14) . . ?
C91 N13 C106 140.3(19) . . ?
C91 N13 C108 111.4(17) . . ?
C106 N13 C108 106.3(16) . . ?
C93 C108 N13 100.8(16) . . ?

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        62.21
_diffrn_measured_fraction_theta_full 0.950
_refine_diff_density_max         1.440
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.106
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.094 0.500 0.020 2698 543 ' '
2 0.000 0.802 0.327 6 1 ' '
3 0.000 0.198 0.673 7 1 ' '
4 0.186 0.932 0.355 34 5 ' '
5 0.813 0.068 0.645 33 4 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_c:\
_database_code_depnum_ccdc_archive 'CCDC 1401254'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 tris(isonicotinoyl)cyclotriguaiacyclene copper(i) tetrafluoroborate
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H44.50 B Cu F4 N5.50 O11'
_chemical_formula_weight         1012.73

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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           Orthorhomic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   9.459(2)
_cell_length_b                   29.785(7)
_cell_length_c                   34.465(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9710(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4184
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9015
_exptl_absorpt_correction_T_max  0.9490
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           ?
_diffrn_radiation_source         'station I19 Diamond light source'
_diffrn_radiation_monochromator  Si-111
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            66625
_diffrn_reflns_av_R_equivalents  0.2239
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9346
_reflns_number_gt                7124
_reflns_threshold_expression     >2sigma(I)

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

_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. 
The BF4- anion was modeled with disordered F, and some CH3CN lattice sites 
were refined as disordered and at 0.5 occupancy, and a disordered water at 
0.7:0.3 occupancies. All water oxygen atoms and disordered CH3CN were 
refined isotropically and with FLAT and bond length restraints on one
;

_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)+(0.2000P)²+0.0000P] 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         9346
_refine_ls_number_parameters     640
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.1163
_refine_ls_wR_factor_ref         0.3652
_refine_ls_wR_factor_gt          0.3412
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_restrained_S_all      1.319
_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 0.70998(7) 0.64153(2) 0.45080(2) 0.0547(3) Uani 1 1 d . . .
F1 F 0.1044(6) 0.75533(18) 0.44685(12) 0.1069(16) Uani 1 1 d . C .
O1 O 0.3319(5) 0.93575(16) 0.38354(14) 0.0775(13) Uani 1 1 d . . .
N1 N 0.6498(5) 1.10958(14) 0.41684(17) 0.0640(13) Uani 1 1 d . . .
C1 C 0.0777(5) 0.94679(15) 0.28454(15) 0.0461(11) Uani 1 1 d . . .
B1 B 0.0936(12) 0.7624(3) 0.4085(2) 0.086(3) Uani 1 1 d . . .
O2 O 0.3542(5) 1.00607(14) 0.34103(13) 0.0684(11) Uani 1 1 d . . .
N2 N 0.5756(5) 0.66597(14) 0.40921(14) 0.0541(11) Uani 1 1 d . . .
C2 C 0.1691(5) 0.98081(16) 0.29640(16) 0.0485(12) Uani 1 1 d . . .
H2 H 0.1749 1.0078 0.2818 0.058 Uiso 1 1 calc R . .
O3 O 0.2586(7) 1.06880(19) 0.3205(2) 0.115(2) Uani 1 1 d . . .
N3 N 0.5954(5) 0.88814(13) -0.00750(14) 0.0549(11) Uani 1 1 d . . .
C3 C 0.2507(6) 0.97556(17) 0.32891(18) 0.0547(13) Uani 1 1 d . . .
F4 F 0.1213(5) 0.72688(13) 0.38578(14) 0.0957(13) Uani 1 1 d . C .
O4 O 0.3467(3) 0.73799(11) 0.22791(11) 0.0480(8) Uani 1 1 d . . .
N4 N 0.8011(5) 0.69463(18) 0.47633(16) 0.0665(13) Uani 1 1 d . . .
C4 C 0.2450(6) 0.9368(2) 0.35176(18) 0.0595(14) Uani 1 1 d . . .
O5 O 0.3398(4) 0.75279(10) 0.30600(11) 0.0495(9) Uani 1 1 d . . .
N5 N 0.5839(13) 1.0843(3) 0.2644(4) 0.168(5) Uani 1 1 d . . .
C5 C 0.1518(6) 0.90376(17) 0.34126(17) 0.0535(13) Uani 1 1 d . . .
H5 H 0.1431 0.8778 0.3570 0.064 Uiso 1 1 calc R . .
O6 O 0.2107(4) 0.68919(12) 0.30527(12) 0.0576(10) Uani 1 1 d . . .
N6 N -0.3654(16) 0.8436(5) 0.4685(4) 0.099(4) Uiso 0.50 1 d PD . .
C6 C 0.0688(5) 0.90761(15) 0.30750(15) 0.0456(11) Uani 1 1 d . . .
O7 O 0.3433(4) 0.99999(12) 0.14892(12) 0.0560(9) Uani 1 1 d . . .
C7 C -0.0210(5) 0.86752(16) 0.29625(17) 0.0493(12) Uani 1 1 d . . .
H7A H -0.0999 0.8775 0.2794 0.059 Uiso 1 1 calc R . .
H7B H -0.0619 0.8538 0.3199 0.059 Uiso 1 1 calc R . .
O8 O 0.3361(4) 0.91785(12) 0.11407(11) 0.0527(9) Uani 1 1 d . . .
C8 C 0.0680(5) 0.83285(14) 0.27475(16) 0.0458(11) Uani 1 1 d . . .
O9 O 0.2124(4) 0.96176(14) 0.07319(13) 0.0649(11) Uani 1 1 d . . .
C9 C 0.1533(5) 0.80503(15) 0.29749(16) 0.0464(11) Uani 1 1 d . . .
H9 H 0.1472 0.8069 0.3250 0.056 Uiso 1 1 calc R . .
O10 O -0.2875(10) 0.8034(4) 0.3969(3) 0.177(4) Uiso 1 1 d . . .
C10 C 0.2459(5) 0.77504(14) 0.28100(15) 0.0424(10) Uani 1 1 d . . .
C11 C 0.2539(5) 0.76956(14) 0.24130(15) 0.0441(11) Uani 1 1 d . . .
C12 C 0.1680(5) 0.79717(15) 0.21819(15) 0.0439(11) Uani 1 1 d . . .
H12 H 0.1719 0.7944 0.1908 0.053 Uiso 1 1 calc R . .
C13 C 0.0760(5) 0.82902(14) 0.23496(16) 0.0443(11) Uani 1 1 d . . .
C14 C -0.0060(5) 0.85908(15) 0.20745(17) 0.0471(12) Uani 1 1 d . . .
H14A H -0.0919 0.8701 0.2209 0.056 Uiso 1 1 calc R . .
H14B H -0.0370 0.8411 0.1849 0.056 Uiso 1 1 calc R . .
C15 C 0.0787(5) 0.89950(15) 0.19287(15) 0.0435(11) Uani 1 1 d . . .
C16 C 0.1619(5) 0.89382(16) 0.15967(16) 0.0463(11) Uani 1 1 d . . .
H16 H 0.1597 0.8659 0.1463 0.056 Uiso 1 1 calc R . .
C17 C 0.2465(5) 0.92765(16) 0.14604(16) 0.0494(12) Uani 1 1 d . . .
C18 C 0.2536(5) 0.96901(16) 0.16422(15) 0.0470(11) Uani 1 1 d . . .
C19 C 0.1676(5) 0.97534(15) 0.19618(16) 0.0467(11) Uani 1 1 d . . .
H19 H 0.1667 1.0040 0.2082 0.056 Uiso 1 1 calc R . .
C20 C 0.0814(5) 0.94145(15) 0.21167(15) 0.0447(11) Uani 1 1 d . . .
C21 C -0.0039(5) 0.95279(16) 0.24747(16) 0.0490(12) Uani 1 1 d . . .
H21A H -0.0362 0.9843 0.2457 0.059 Uiso 1 1 calc R . .
H21B H -0.0889 0.9334 0.2482 0.059 Uiso 1 1 calc R . .
C22 C 0.3565(7) 0.8939(2) 0.40102(19) 0.0701(17) Uani 1 1 d . . .
H22A H 0.2708 0.8841 0.4145 0.105 Uiso 1 1 calc R . .
H22B H 0.4342 0.8966 0.4197 0.105 Uiso 1 1 calc R . .
H22C H 0.3815 0.8719 0.3811 0.105 Uiso 1 1 calc R . .
C23 C 0.3460(7) 1.0475(2) 0.3397(3) 0.082(2) Uani 1 1 d . . .
C24 C 0.4548(7) 1.0690(2) 0.3654(2) 0.077(2) Uani 1 1 d . . .
C25 C 0.4749(8) 1.1156(2) 0.3641(3) 0.086(2) Uani 1 1 d . . .
H25 H 0.4274 1.1340 0.3457 0.103 Uiso 1 1 calc R . .
C26 C 0.5703(8) 1.1337(2) 0.3918(3) 0.089(3) Uani 1 1 d . . .
H26 H 0.5790 1.1654 0.3928 0.107 Uiso 1 1 calc R . .
C27 C 0.6391(6) 1.06552(17) 0.41278(16) 0.0544(13) Uani 1 1 d . . .
H27 H 0.7031 1.0474 0.4271 0.065 Uiso 1 1 calc R . .
C28 C 0.5428(6) 1.04408(16) 0.38957(16) 0.0499(12) Uani 1 1 d . . .
H28 H 0.5360 1.0123 0.3900 0.060 Uiso 1 1 calc R . .
C29 C 0.3614(6) 0.73330(18) 0.18723(17) 0.0558(13) Uani 1 1 d . . .
H29A H 0.2721 0.7227 0.1761 0.084 Uiso 1 1 calc R . .
H29B H 0.4364 0.7116 0.1816 0.084 Uiso 1 1 calc R . .
H29C H 0.3860 0.7624 0.1758 0.084 Uiso 1 1 calc R . .
C30 C 0.3071(5) 0.71126(16) 0.31800(17) 0.0486(12) Uani 1 1 d . . .
C31 C 0.4041(5) 0.69642(15) 0.34956(15) 0.0474(11) Uani 1 1 d . . .
C32 C 0.4948(6) 0.72496(17) 0.36803(16) 0.0530(13) Uani 1 1 d . . .
H32 H 0.4998 0.7556 0.3606 0.064 Uiso 1 1 calc R . .
C33 C 0.5804(6) 0.70860(17) 0.39800(17) 0.0546(13) Uani 1 1 d . . .
H33 H 0.6437 0.7286 0.4107 0.066 Uiso 1 1 calc R . .
C34 C 0.4867(7) 0.63816(18) 0.39059(19) 0.0604(15) Uani 1 1 d . . .
H34 H 0.4832 0.6076 0.3985 0.073 Uiso 1 1 calc R . .
C35 C 0.4012(6) 0.65162(17) 0.36094(18) 0.0554(13) Uani 1 1 d . . .
H35 H 0.3408 0.6308 0.3483 0.066 Uiso 1 1 calc R . .
C36 C 0.3621(6) 1.04068(18) 0.17129(17) 0.0567(13) Uiso 1 1 d . . .
H36A H 0.2755 1.0587 0.1701 0.085 Uiso 1 1 calc R . .
H36B H 0.4410 1.0580 0.1605 0.085 Uiso 1 1 calc R . .
H36C H 0.3827 1.0329 0.1983 0.085 Uiso 1 1 calc R . .
C37 C 0.3079(6) 0.93622(17) 0.07957(17) 0.0539(13) Uani 1 1 d . . .
C38 C 0.4103(6) 0.92010(16) 0.04997(16) 0.0521(12) Uani 1 1 d . . .
C39 C 0.4266(6) 0.94253(17) 0.01443(18) 0.0606(14) Uani 1 1 d . . .
H39 H 0.3738 0.9690 0.0093 0.073 Uiso 1 1 calc R . .
C40 C 0.5180(7) 0.92629(17) -0.01263(18) 0.0646(16) Uani 1 1 d . . .
H40 H 0.5284 0.9423 -0.0363 0.078 Uiso 1 1 calc R . .
C41 C 0.5796(6) 0.86691(18) 0.02643(17) 0.0565(13) Uani 1 1 d . . .
H41 H 0.6322 0.8402 0.0307 0.068 Uiso 1 1 calc R . .
C42 C 0.4911(6) 0.88169(18) 0.05558(16) 0.0559(13) Uani 1 1 d . . .
H42 H 0.4854 0.8657 0.0794 0.067 Uiso 1 1 calc R . .
C43 C 0.8504(8) 0.7222(3) 0.4938(2) 0.081(2) Uani 1 1 d . . .
C44 C 0.9175(11) 0.7577(4) 0.5171(3) 0.131(4) Uani 1 1 d . . .
H44A H 0.8624 0.7854 0.5149 0.197 Uiso 1 1 calc R . .
H44B H 1.0138 0.7630 0.5076 0.197 Uiso 1 1 calc R . .
H44C H 0.9210 0.7483 0.5444 0.197 Uiso 1 1 calc R . .
C45 C 0.5104(10) 1.1103(3) 0.2530(3) 0.094(2) Uani 1 1 d . . .
C46 C 0.4261(10) 1.1439(3) 0.2358(2) 0.091(2) Uani 1 1 d . . .
H46A H 0.4603 1.1736 0.2438 0.136 Uiso 1 1 calc R . .
H46B H 0.3277 1.1402 0.2441 0.136 Uiso 1 1 calc R . .
H46C H 0.4316 1.1414 0.2074 0.136 Uiso 1 1 calc R . .
C47 C -0.340(2) 0.8524(6) 0.5000(5) 0.094(5) Uiso 0.50 1 d PD . .
C48 C -0.321(2) 0.8651(7) 0.5410(5) 0.111(6) Uiso 0.50 1 d PD . .
H48A H -0.2714 0.8940 0.5425 0.167 Uiso 0.50 1 calc PR . .
H48B H -0.2645 0.8420 0.5542 0.167 Uiso 0.50 1 calc PR . .
H48C H -0.4133 0.8676 0.5535 0.167 Uiso 0.50 1 calc PR . .
O11B O 0.671(2) 1.0422(7) 0.1114(6) 0.099(5) Uiso 0.30 1 d P A 2
O11A O 0.5572(11) 1.0209(3) 0.0916(3) 0.114(3) Uiso 0.70 1 d P B 1
F2A F 0.2331(17) 0.7883(4) 0.4017(5) 0.127(5) Uani 0.50 1 d P C 1
F2B F 0.134(2) 0.8008(3) 0.3965(3) 0.095(4) Uani 0.50 1 d P C 2
F3A F -0.004(2) 0.7899(6) 0.3938(6) 0.158(7) Uani 0.50 1 d P C 1
F3B F -0.0662(15) 0.7647(6) 0.4086(4) 0.132(6) Uani 0.50 1 d P C 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 2.005(5) . ?
Cu1 N3 2.005(5) 8_576 ?
Cu1 N1 2.009(5) 7_755 ?
Cu1 N2 2.049(5) . ?
F1 B1 1.343(9) . ?
O1 C4 1.370(7) . ?
O1 C22 1.403(8) . ?
N1 C27 1.324(7) . ?
N1 C26 1.351(9) . ?
N1 Cu1 2.009(5) 7_765 ?
C1 C2 1.393(7) . ?
C1 C6 1.412(7) . ?
C1 C21 1.504(7) . ?
B1 F2B 1.276(12) . ?
B1 F3A 1.331(15) . ?
B1 F4 1.341(8) . ?
B1 F3B 1.514(18) . ?
B1 F2A 1.547(17) . ?
O2 C23 1.237(8) . ?
O2 C3 1.400(6) . ?
N2 C33 1.328(7) . ?
N2 C34 1.344(7) . ?
C2 C3 1.369(8) . ?
O3 C23 1.234(9) . ?
N3 C41 1.338(7) . ?
N3 C40 1.363(7) . ?
N3 Cu1 2.005(5) 8_575 ?
C3 C4 1.398(8) . ?
O4 C11 1.367(6) . ?
O4 C29 1.416(7) . ?
N4 C43 1.120(8) . ?
C4 C5 1.370(8) . ?
O5 C30 1.341(6) . ?
O5 C10 1.404(6) . ?
N5 C45 1.114(12) . ?
C5 C6 1.409(8) . ?
O6 C30 1.207(6) . ?
N6 C47 1.144(15) . ?
C6 C7 1.516(7) . ?
O7 C18 1.359(6) . ?
O7 C36 1.448(7) . ?
C7 C8 1.525(7) . ?
O8 C37 1.336(7) . ?
O8 C17 1.421(6) . ?
C8 C13 1.378(8) . ?
C8 C9 1.397(7) . ?
O9 C37 1.202(6) . ?
C9 C10 1.374(7) . ?
C10 C11 1.380(7) . ?
C11 C12 1.404(7) . ?
C12 C13 1.411(7) . ?
C13 C14 1.518(7) . ?
C14 C15 1.531(6) . ?
C15 C16 1.399(7) . ?
C15 C20 1.408(7) . ?
C16 C17 1.370(7) . ?
C17 C18 1.384(7) . ?
C18 C19 1.383(8) . ?
C19 C20 1.403(7) . ?
C20 C21 1.513(7) . ?
C23 C24 1.502(9) . ?
C24 C28 1.392(9) . ?
C24 C25 1.401(9) . ?
C25 C26 1.421(10) . ?
C27 C28 1.370(8) . ?
C30 C31 1.490(8) . ?
C31 C32 1.365(7) . ?
C31 C35 1.391(7) . ?
C32 C33 1.400(8) . ?
C34 C35 1.363(8) . ?
C37 C38 1.486(8) . ?
C38 C42 1.389(7) . ?
C38 C39 1.404(8) . ?
C39 C40 1.361(8) . ?
C41 C42 1.379(8) . ?
C43 C44 1.472(10) . ?
C45 C46 1.411(13) . ?
C47 C48 1.473(16) . ?

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 N3 105.4(2) . 8_576 ?
N4 Cu1 N1 110.2(2) . 7_755 ?
N3 Cu1 N1 124.46(18) 8_576 7_755 ?
N4 Cu1 N2 107.1(2) . . ?
N3 Cu1 N2 108.83(19) 8_576 . ?
N1 Cu1 N2 99.8(2) 7_755 . ?
C4 O1 C22 117.6(5) . . ?
C27 N1 C26 114.7(5) . . ?
C27 N1 Cu1 125.6(4) . 7_765 ?
C26 N1 Cu1 119.2(4) . 7_765 ?
C2 C1 C6 118.3(5) . . ?
C2 C1 C21 118.8(4) . . ?
C6 C1 C21 122.9(4) . . ?
F2B B1 F3A 62.2(12) . . ?
F2B B1 F4 117.3(8) . . ?
F3A B1 F4 113.4(8) . . ?
F2B B1 F1 115.9(8) . . ?
F3A B1 F1 121.5(12) . . ?
F4 B1 F1 115.9(7) . . ?
F2B B1 F3B 105.2(11) . . ?
F3A B1 F3B 44.2(13) . . ?
F4 B1 F3B 103.4(10) . . ?
F1 B1 F3B 94.6(9) . . ?
F2B B1 F2A 41.0(8) . . ?
F3A B1 F2A 103.0(14) . . ?
F4 B1 F2A 98.0(9) . . ?
F1 B1 F2A 99.3(9) . . ?
F3B B1 F2A 146.1(10) . . ?
C23 O2 C3 126.3(5) . . ?
C33 N2 C34 118.1(5) . . ?
C33 N2 Cu1 121.5(4) . . ?
C34 N2 Cu1 120.2(4) . . ?
C3 C2 C1 120.5(5) . . ?
C41 N3 C40 116.6(5) . . ?
C41 N3 Cu1 118.6(3) . 8_575 ?
C40 N3 Cu1 124.4(4) . 8_575 ?
C2 C3 C4 122.2(5) . . ?
C2 C3 O2 124.3(5) . . ?
C4 C3 O2 113.3(5) . . ?
C11 O4 C29 117.7(4) . . ?
C43 N4 Cu1 173.5(6) . . ?
O1 C4 C5 125.5(6) . . ?
O1 C4 C3 116.5(5) . . ?
C5 C4 C3 118.0(5) . . ?
C30 O5 C10 118.6(4) . . ?
C4 C5 C6 121.2(5) . . ?
C5 C6 C1 119.8(5) . . ?
C5 C6 C7 117.4(4) . . ?
C1 C6 C7 122.8(5) . . ?
C18 O7 C36 116.0(4) . . ?
C6 C7 C8 110.4(4) . . ?
C37 O8 C17 119.2(4) . . ?
C13 C8 C9 118.5(4) . . ?
C13 C8 C7 124.8(4) . . ?
C9 C8 C7 116.6(5) . . ?
C10 C9 C8 121.5(5) . . ?
C9 C10 C11 121.5(5) . . ?
C9 C10 O5 117.1(5) . . ?
C11 C10 O5 121.2(4) . . ?
O4 C11 C10 116.8(4) . . ?
O4 C11 C12 125.7(5) . . ?
C10 C11 C12 117.5(4) . . ?
C11 C12 C13 121.2(5) . . ?
C8 C13 C12 119.8(4) . . ?
C8 C13 C14 123.0(4) . . ?
C12 C13 C14 117.1(5) . . ?
C13 C14 C15 113.7(4) . . ?
C16 C15 C20 118.2(4) . . ?
C16 C15 C14 117.9(4) . . ?
C20 C15 C14 123.8(4) . . ?
C17 C16 C15 121.4(5) . . ?
C16 C17 C18 121.9(5) . . ?
C16 C17 O8 117.6(5) . . ?
C18 C17 O8 120.3(5) . . ?
O7 C18 C19 125.7(5) . . ?
O7 C18 C17 117.3(5) . . ?
C19 C18 C17 117.0(5) . . ?
C18 C19 C20 123.2(5) . . ?
C19 C20 C15 118.3(5) . . ?
C19 C20 C21 117.4(4) . . ?
C15 C20 C21 124.3(4) . . ?
C1 C21 C20 113.1(4) . . ?
O3 C23 O2 125.1(7) . . ?
O3 C23 C24 123.7(6) . . ?
O2 C23 C24 111.1(6) . . ?
C28 C24 C25 117.8(6) . . ?
C28 C24 C23 122.3(5) . . ?
C25 C24 C23 119.8(6) . . ?
C24 C25 C26 116.1(7) . . ?
N1 C26 C25 125.5(6) . . ?
N1 C27 C28 125.1(5) . . ?
C27 C28 C24 119.9(5) . . ?
O6 C30 O5 124.4(5) . . ?
O6 C30 C31 124.7(4) . . ?
O5 C30 C31 110.9(4) . . ?
C32 C31 C35 118.6(5) . . ?
C32 C31 C30 122.9(4) . . ?
C35 C31 C30 118.6(5) . . ?
C31 C32 C33 119.4(5) . . ?
N2 C33 C32 121.8(5) . . ?
N2 C34 C35 123.2(5) . . ?
C34 C35 C31 118.8(5) . . ?
O9 C37 O8 124.9(5) . . ?
O9 C37 C38 124.7(5) . . ?
O8 C37 C38 110.4(4) . . ?
C42 C38 C39 116.9(5) . . ?
C42 C38 C37 121.9(5) . . ?
C39 C38 C37 121.1(5) . . ?
C40 C39 C38 119.9(5) . . ?
C39 C40 N3 123.3(5) . . ?
N3 C41 C42 123.6(5) . . ?
C41 C42 C38 119.7(5) . . ?
N4 C43 C44 178.7(11) . . ?
N5 C45 C46 174.9(12) . . ?
N6 C47 C48 174(2) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.778
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.117
####################################################################### 
# 
# 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_c:
_database_code_depnum_ccdc_archive 'CCDC 1401255'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 tris(isonicotonoyl)cyclotriguaiacyclene copper(II) tetrafluoroborate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C149 H187 B4 Cu2 F16 N19 O34.50'
_chemical_formula_weight         3270.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   28.9123(10)
_cell_length_b                   20.7706(8)
_cell_length_c                   29.7284(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.224(4)
_cell_angle_gamma                90.00
_cell_volume                     17511.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6848
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9015
_exptl_absorpt_correction_T_max  0.9489
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Agilent supernova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49512
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         60.00
_reflns_number_total             25927
_reflns_number_gt                15144
_reflns_threshold_expression     >2sigma(I)

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

_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. 
Bond length restraints were employed for several NMP molecules of 
 and some were refined at 0.5 occupancy. One NMP showed 
significant disordered and hydrogen positions were not calculated 
for this molecule. Some NMP molecules were refined isotropically 
and restraints were used on the displacement parameters of one 
other.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         25927
_refine_ls_number_parameters     2026
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1803
_refine_ls_R_factor_gt           0.1262
_refine_ls_wR_factor_ref         0.3928
_refine_ls_wR_factor_gt          0.3360
_refine_ls_goodness_of_fit_ref   1.303
_refine_ls_restrained_S_all      1.306
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.005

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 0.74012(4) 0.50369(6) 0.56474(4) 0.0553(3) Uani 1 1 d . . .
F1 F 0.0783(5) 0.5712(4) 0.2605(4) 0.186(5) Uani 1 1 d . . .
O1 O 0.3421(3) 0.8301(6) 0.2593(3) 0.128(4) Uani 1 1 d . . .
N1 N 0.2833(2) 0.6005(3) 0.12047(19) 0.0441(13) Uani 1 1 d . . .
C1 C 0.4570(3) 0.9143(4) 0.2840(3) 0.055(2) Uani 1 1 d . . .
B1 B 0.0873(4) 0.5097(5) 0.2677(4) 0.070(3) Uani 1 1 d . . .
Cu2 Cu 1.23860(3) 0.54932(5) 1.07284(3) 0.0419(3) Uani 1 1 d . . .
O4 O 0.6087(3) 0.6698(3) 0.3020(2) 0.0816(19) Uani 1 1 d . . .
N4 N 0.7711(2) 0.4307(3) 0.6024(2) 0.0530(15) Uani 1 1 d . . .
O6 O 0.5745(2) 0.6442(3) 0.3912(2) 0.0722(16) Uani 1 1 d . . .
O14 O 1.12420(15) 0.3570(2) 0.89600(15) 0.0404(10) Uani 1 1 d . . .
F2 F 0.0563(5) 0.4700(5) 0.2456(3) 0.221(7) Uani 1 1 d . . .
O2 O 0.3887(3) 0.7639(4) 0.2050(2) 0.104(3) Uani 1 1 d . . .
N2 N 0.7017(2) 0.5504(3) 0.5122(2) 0.0547(16) Uani 1 1 d . . .
C2 C 0.4091(3) 0.9002(5) 0.2836(3) 0.075(3) Uani 1 1 d . . .
H2 H 0.3916 0.9273 0.2999 0.091 Uiso 1 1 calc R . .
B2 B 0.2871(4) 0.6882(5) 0.5290(4) 0.074(3) Uani 1 1 d . . .
F3 F 0.1274(5) 0.5179(8) 0.2504(5) 0.246(7) Uani 1 1 d . . .
O3 O 0.3858(2) 0.6929(4) 0.2619(2) 0.084(2) Uani 1 1 d . . .
N3 N 0.2861(2) 0.9430(3) 0.5307(2) 0.0437(14) Uani 1 1 d . . .
C3 C 0.3874(4) 0.8474(6) 0.2600(3) 0.085(3) Uani 1 1 d . . .
B3 B 0.6713(4) 0.8336(6) 0.5116(4) 0.070(3) Uani 1 1 d . . .
F4 F 0.1000(3) 0.4961(3) 0.3130(2) 0.119(3) Uani 1 1 d . . .
C4 C 0.4127(4) 0.8106(5) 0.2352(3) 0.080(3) Uani 1 1 d . . .
B4 B 0.8336(5) 0.7089(7) 0.5006(7) 0.115(6) Uani 1 1 d . . .
F5 F 0.2705(4) 0.7299(3) 0.4929(3) 0.161(4) Uani 1 1 d . . .
O5 O 0.63808(19) 0.7065(3) 0.39049(19) 0.0590(14) Uani 1 1 d . . .
N5 N 1.19461(19) 0.4990(3) 1.02431(19) 0.0414(13) Uani 1 1 d . . .
C5 C 0.4591(3) 0.8221(4) 0.2347(3) 0.064(2) Uani 1 1 d . . .
H5 H 0.4757 0.7953 0.2173 0.076 Uiso 1 1 calc R . .
F6 F 0.2507(3) 0.6735(4) 0.5484(4) 0.162(4) Uani 1 1 d . . .
N6 N 0.7949(2) -0.0016(3) 1.0316(2) 0.0484(14) Uani 1 1 d . . .
C6 C 0.4824(3) 0.8747(4) 0.2603(3) 0.058(2) Uani 1 1 d . . .
F7 F 0.3209(2) 0.7197(3) 0.5575(3) 0.117(2) Uani 1 1 d . . .
O7 O 0.50614(18) 0.9082(3) 0.50098(18) 0.0560(13) Uani 1 1 d . . .
N7 N 0.7948(6) 0.6652(8) 0.6589(6) 0.159(5) Uiso 1 1 d . . .
C7 C 0.5353(3) 0.8811(4) 0.2615(3) 0.0534(19) Uani 1 1 d . . .
H7A H 0.5419 0.8705 0.2309 0.064 Uiso 1 1 calc R . .
H7B H 0.5450 0.9263 0.2686 0.064 Uiso 1 1 calc R . .
F8 F 0.30420(17) 0.6323(2) 0.51223(18) 0.0696(13) Uani 1 1 d . . .
O8 O 0.42469(17) 0.9586(2) 0.45713(19) 0.0546(13) Uani 1 1 d . . .
N8 N -0.0002(4) 0.9548(5) 0.4027(3) 0.102(3) Uani 1 1 d . . .
C8 C 0.5636(3) 0.8371(4) 0.2970(3) 0.0513(18) Uani 1 1 d . . .
F9 F 0.6519(2) 0.8753(3) 0.4788(2) 0.0847(15) Uani 1 1 d . . .
O9 O 0.3938(4) 0.8661(5) 0.4306(5) 0.225(8) Uani 1 1 d . . .
N9 N 0.1521(2) 0.7779(4) 0.5173(3) 0.0681(19) Uani 1 1 d . . .
C9 C 0.5725(3) 0.7754(4) 0.2827(3) 0.060(2) Uani 1 1 d . . .
H9 H 0.5619 0.7638 0.2515 0.072 Uiso 1 1 calc R . .
F10 F 0.6548(2) 0.8418(4) 0.5522(2) 0.116(2) Uani 1 1 d . . .
O10 O 0.8281(2) 0.1937(3) 0.7477(2) 0.0776(18) Uani 1 1 d . . .
N10 N 0.0415(5) 0.6654(5) 0.3807(5) 0.161(7) Uani 1 1 d . . .
C10 C 0.5968(3) 0.7305(4) 0.3131(3) 0.063(2) Uani 1 1 d . . .
F11 F 0.6568(4) 0.7729(4) 0.4958(4) 0.156(4) Uani 1 1 d . . .
O11 O 0.87315(19) 0.2800(3) 0.70475(18) 0.0572(13) Uani 1 1 d . . .
N11 N 0.4541(4) 0.7832(5) 0.6051(3) 0.112(4) Uani 1 1 d . . .
C11 C 0.6108(3) 0.7493(4) 0.3584(3) 0.0537(19) Uani 1 1 d . . .
F12 F 0.7197(2) 0.8373(5) 0.5200(3) 0.137(3) Uani 1 1 d . . .
O12 O 0.8448(2) 0.2147(3) 0.6458(2) 0.0711(16) Uani 1 1 d . . .
N12 N 0.1094(4) 0.3412(4) 0.1084(4) 0.105(3) Uani 1 1 d . . .
C12 C 0.6037(2) 0.8100(4) 0.3731(2) 0.0448(17) Uani 1 1 d . . .
H12 H 0.6147 0.8211 0.4044 0.054 Uiso 1 1 calc R . .
F13 F 0.8495(5) 0.7684(4) 0.5137(3) 0.179(5) Uani 1 1 d . A .
O13 O 1.0826(2) 0.4006(2) 0.81200(17) 0.0573(13) Uani 1 1 d . . .
N13 N 0.4642(5) 0.5810(6) 0.2998(4) 0.126(4) Uani 1 1 d . . .
C13 C 0.5804(2) 0.8560(3) 0.3425(2) 0.0438(16) Uani 1 1 d . . .
F14 F 0.8623(4) 0.6733(5) 0.5124(5) 0.205(6) Uani 1 1 d . A .
N14 N 0.2873(3) 0.1305(4) 0.6615(3) 0.082(2) Uani 1 1 d . . .
C14 C 0.5751(2) 0.9244(4) 0.3604(2) 0.0458(16) Uani 1 1 d . . .
H14A H 0.6046 0.9362 0.3818 0.055 Uiso 1 1 calc R . .
H14B H 0.5711 0.9547 0.3342 0.055 Uiso 1 1 calc R . .
O15 O 1.05921(18) 0.3932(3) 0.9189(2) 0.0649(15) Uani 1 1 d . . .
N15 N 0.4179(5) 0.7253(7) 0.4151(4) 0.139(4) Uani 1 1 d . . .
C15 C 0.5339(2) 0.9332(3) 0.3849(2) 0.0405(15) Uani 1 1 d . . .
F16 F 0.7913(2) 0.7082(4) 0.4781(2) 0.116(2) Uani 1 1 d . A .
O16 O 0.99029(16) 0.1450(2) 0.99601(17) 0.0473(11) Uani 1 1 d . . .
C16 C 0.5404(2) 0.9170(3) 0.4317(2) 0.0431(16) Uani 1 1 d . . .
H16 H 0.5701 0.9009 0.4469 0.052 Uiso 1 1 calc R . .
O17 O 0.91304(17) 0.0855(2) 0.94940(19) 0.0509(12) Uani 1 1 d . . .
N17 N 0.7648(6) 0.6283(9) 0.2626(6) 0.085(5) Uiso 0.50 1 d P . .
C17 C 0.5044(2) 0.9241(3) 0.4563(2) 0.0462(17) Uani 1 1 d . . .
O18 O 0.9456(2) -0.0104(2) 0.9723(2) 0.0615(14) Uani 1 1 d . . .
N18 N 0.9474(2) 0.1704(3) 0.4050(2) 0.0524(15) Uani 1 1 d . . .
C18 C 0.4610(3) 0.9494(4) 0.4322(3) 0.0505(18) Uani 1 1 d . . .
O19 O 0.6846(2) 0.4908(3) 0.5923(2) 0.0819(19) Uani 1 1 d . . .
C19 C 0.4546(3) 0.9667(4) 0.3877(3) 0.0509(18) Uani 1 1 d . . .
H19 H 0.4254 0.9849 0.3731 0.061 Uiso 1 1 calc R . .
O20 O 0.7695(2) 0.5832(3) 0.6083(2) 0.0804(18) Uiso 1 1 d . . .
C20 C 0.4905(2) 0.9581(3) 0.3623(3) 0.0473(17) Uani 1 1 d . . .
O21 O 0.0307(4) 0.8701(6) 0.4443(3) 0.143(4) Uani 1 1 d . . .
C21 C 0.4784(3) 0.9720(4) 0.3115(3) 0.0523(18) Uani 1 1 d . . .
H21A H 0.5073 0.9853 0.3008 0.063 Uiso 1 1 calc R . .
H21B H 0.4557 1.0083 0.3061 0.063 Uiso 1 1 calc R . .
O22 O 0.20272(18) 0.8573(2) 0.54450(18) 0.0515(12) Uani 1 1 d . . .
C22 C 0.3172(4) 0.8653(9) 0.2868(5) 0.139(6) Uani 1 1 d . . .
H22A H 0.3356 0.8674 0.3181 0.208 Uiso 1 1 calc R . .
H22B H 0.2869 0.8442 0.2870 0.208 Uiso 1 1 calc R . .
H22C H 0.3116 0.9090 0.2745 0.208 Uiso 1 1 calc R . .
O23 O -0.0240(2) 0.6893(3) 0.32605(19) 0.0738(17) Uani 1 1 d . . .
C23 C 0.3749(3) 0.7088(5) 0.2218(3) 0.070(3) Uani 1 1 d . . .
O24 O 0.5086(4) 0.7800(4) 0.6736(3) 0.128(3) Uani 1 1 d . . .
C24 C 0.3441(3) 0.6703(4) 0.1855(3) 0.056(2) Uani 1 1 d . . .
O25 O 0.1548(3) 0.4263(4) 0.1033(3) 0.109(3) Uani 1 1 d . . .
C25 C 0.3298(3) 0.6107(4) 0.1964(3) 0.064(2) Uani 1 1 d . . .
H25 H 0.3407 0.5927 0.2259 0.077 Uiso 1 1 calc R . .
O26 O 0.4277(3) 0.5437(4) 0.2281(3) 0.109(3) Uani 1 1 d . . .
C26 C 0.2985(3) 0.5769(4) 0.1624(3) 0.0546(19) Uani 1 1 d . . .
H26 H 0.2877 0.5356 0.1696 0.066 Uiso 1 1 calc R . .
O27 O 0.27730(19) 0.0517(2) 0.60863(18) 0.0543(13) Uani 1 1 d . . .
C27 C 0.2998(3) 0.6574(4) 0.1105(3) 0.058(2) Uani 1 1 d . . .
H27 H 0.2905 0.6733 0.0801 0.070 Uiso 1 1 calc R . .
O28 O 0.4632(6) 0.7168(14) 0.4836(4) 0.303(13) Uani 1 1 d . . .
C28 C 0.3296(3) 0.6950(4) 0.1421(3) 0.063(2) Uani 1 1 d . . .
H28 H 0.3398 0.7362 0.1341 0.075 Uiso 1 1 calc R . .
C29 C 0.6020(6) 0.6554(6) 0.2535(4) 0.120(5) Uani 1 1 d . . .
H29A H 0.5684 0.6584 0.2397 0.180 Uiso 1 1 calc R . .
H29B H 0.6133 0.6117 0.2494 0.180 Uiso 1 1 calc R . .
H29C H 0.6198 0.6863 0.2387 0.180 Uiso 1 1 calc R . .
O30 O 0.7991(8) 0.7187(11) 0.2915(8) 0.137(7) Uiso 0.50 1 d P . .
C30 C 0.6152(3) 0.6569(4) 0.4049(3) 0.0563(19) Uani 1 1 d . . .
O31 O 0.88357(18) 0.1075(3) 0.41025(19) 0.0582(13) Uani 1 1 d . . .
C31 C 0.6471(3) 0.6196(4) 0.4413(3) 0.056(2) Uani 1 1 d . . .
C32 C 0.6306(3) 0.5607(4) 0.4557(3) 0.063(2) Uani 1 1 d . . .
H32 H 0.6010 0.5436 0.4410 0.075 Uiso 1 1 calc R . .
C33 C 0.6585(3) 0.5287(4) 0.4913(3) 0.063(2) Uani 1 1 d . . .
H33 H 0.6471 0.4898 0.5019 0.075 Uiso 1 1 calc R . .
O34 O 1.19471(17) 0.5399(2) 1.11689(16) 0.0489(12) Uani 1 1 d . . .
C34 C 0.7175(3) 0.6050(4) 0.4971(3) 0.057(2) Uani 1 1 d . . .
H34 H 0.7481 0.6197 0.5109 0.069 Uiso 1 1 calc R . .
C35 C 0.6913(3) 0.6413(4) 0.4623(3) 0.057(2) Uani 1 1 d . . .
H35 H 0.7035 0.6805 0.4529 0.068 Uiso 1 1 calc R . .
C36 C 0.5491(3) 0.8804(4) 0.5245(3) 0.064(2) Uani 1 1 d . . .
H36A H 0.5552 0.8404 0.5092 0.096 Uiso 1 1 calc R . .
H36B H 0.5467 0.8710 0.5563 0.096 Uiso 1 1 calc R . .
H36C H 0.5751 0.9107 0.5243 0.096 Uiso 1 1 calc R . .
C37 C 0.3921(4) 0.9130(5) 0.4529(4) 0.089(4) Uani 1 1 d . . .
C38 C 0.3553(3) 0.9256(4) 0.4800(3) 0.063(2) Uani 1 1 d . . .
C39 C 0.3178(4) 0.8845(6) 0.4753(4) 0.104(5) Uani 1 1 d . . .
H39 H 0.3157 0.8486 0.4552 0.125 Uiso 1 1 calc R . .
C40 C 0.2827(3) 0.8962(5) 0.5003(3) 0.074(3) Uani 1 1 d . . .
H40 H 0.2555 0.8696 0.4953 0.088 Uiso 1 1 calc R . .
C41 C 0.3233(3) 0.9824(4) 0.5359(3) 0.0481(17) Uani 1 1 d . . .
H41 H 0.3254 1.0166 0.5574 0.058 Uiso 1 1 calc R . .
C42 C 0.3586(3) 0.9751(4) 0.5113(3) 0.0514(18) Uani 1 1 d . . .
H42 H 0.3848 1.0036 0.5159 0.062 Uiso 1 1 calc R . .
C43 C 0.9737(3) 0.1795(3) 0.7580(2) 0.0479(17) Uani 1 1 d . . .
C44 C 0.9469(3) 0.2272(3) 0.7317(2) 0.0473(17) Uani 1 1 d . . .
H44 H 0.9618 0.2585 0.7161 0.057 Uiso 1 1 calc R . .
C45 C 0.8991(3) 0.2284(4) 0.7285(3) 0.0499(18) Uani 1 1 d . . .
C46 C 0.8758(3) 0.1848(4) 0.7509(3) 0.057(2) Uani 1 1 d . . .
C47 C 0.9020(3) 0.1362(4) 0.7752(3) 0.062(2) Uani 1 1 d . . .
H47 H 0.8864 0.1042 0.7895 0.074 Uiso 1 1 calc R . .
C48 C 0.9510(3) 0.1330(3) 0.7793(2) 0.0485(17) Uani 1 1 d . . .
C49 C 0.9766(3) 0.0789(3) 0.8086(3) 0.0540(19) Uani 1 1 d . . .
H49A H 0.9579 0.0388 0.8027 0.065 Uiso 1 1 calc R . .
H49B H 1.0075 0.0713 0.8000 0.065 Uiso 1 1 calc R . .
C50 C 0.9839(3) 0.0956(3) 0.8592(3) 0.0464(17) Uani 1 1 d . . .
C51 C 0.9472(3) 0.0827(3) 0.8821(3) 0.0463(17) Uani 1 1 d . . .
H51 H 0.9193 0.0624 0.8664 0.056 Uiso 1 1 calc R . .
C52 C 0.9513(2) 0.0992(3) 0.9270(3) 0.0498(18) Uani 1 1 d . . .
C53 C 0.9915(2) 0.1300(3) 0.9515(3) 0.0441(16) Uani 1 1 d . . .
C54 C 1.0280(2) 0.1415(3) 0.9292(2) 0.0427(16) Uani 1 1 d . . .
H54 H 1.0558 0.1616 0.9454 0.051 Uiso 1 1 calc R . .
C55 C 1.0252(2) 0.1242(3) 0.8831(2) 0.0405(15) Uani 1 1 d . . .
C56 C 1.0677(3) 0.1372(3) 0.8618(3) 0.0463(17) Uani 1 1 d . . .
H56A H 1.0667 0.1077 0.8355 0.056 Uiso 1 1 calc R . .
H56B H 1.0966 0.1273 0.8846 0.056 Uiso 1 1 calc R . .
C57 C 1.0708(2) 0.2070(3) 0.8450(2) 0.0404(15) Uani 1 1 d . . .
C58 C 1.0935(2) 0.2512(3) 0.8765(2) 0.0383(15) Uani 1 1 d . . .
H58 H 1.1068 0.2377 0.9067 0.046 Uiso 1 1 calc R . .
C59 C 1.0972(2) 0.3153(3) 0.8643(2) 0.0429(16) Uani 1 1 d . . .
C60 C 1.0777(2) 0.3371(3) 0.8207(2) 0.0419(16) Uani 1 1 d . . .
C61 C 1.0554(2) 0.2915(3) 0.7889(2) 0.0426(16) Uani 1 1 d . . .
H61 H 1.0423 0.3051 0.7586 0.051 Uiso 1 1 calc R . .
C62 C 1.0519(2) 0.2274(3) 0.8003(2) 0.0387(15) Uani 1 1 d . . .
C63 C 1.0273(3) 0.1833(4) 0.7620(2) 0.0470(17) Uani 1 1 d . . .
H63A H 1.0407 0.1395 0.7674 0.056 Uiso 1 1 calc R . .
H63B H 1.0342 0.1988 0.7325 0.056 Uiso 1 1 calc R . .
C64 C 0.8063(4) 0.1589(7) 0.7803(5) 0.125(6) Uani 1 1 d . . .
H64A H 0.8027 0.1136 0.7713 0.187 Uiso 1 1 calc R . .
H64B H 0.7753 0.1776 0.7809 0.187 Uiso 1 1 calc R . .
H64C H 0.8263 0.1622 0.8109 0.187 Uiso 1 1 calc R . .
C65 C 0.8465(3) 0.2665(4) 0.6641(3) 0.0516(18) Uani 1 1 d . . .
C66 C 0.8201(3) 0.3241(4) 0.6432(2) 0.0476(17) Uani 1 1 d . . .
C67 C 0.7825(3) 0.3161(4) 0.6072(3) 0.0552(19) Uani 1 1 d . . .
H67 H 0.7729 0.2744 0.5960 0.066 Uiso 1 1 calc R . .
C68 C 0.7590(3) 0.3706(4) 0.5878(3) 0.059(2) Uani 1 1 d . . .
H68 H 0.7331 0.3652 0.5631 0.071 Uiso 1 1 calc R . .
C69 C 0.8075(3) 0.4375(4) 0.6374(3) 0.060(2) Uani 1 1 d . . .
H69 H 0.8166 0.4797 0.6478 0.072 Uiso 1 1 calc R . .
C70 C 0.8324(3) 0.3856(4) 0.6592(3) 0.0534(19) Uani 1 1 d . . .
H70 H 0.8575 0.3920 0.6847 0.064 Uiso 1 1 calc R . .
C71 C 1.0568(4) 0.4246(5) 0.7687(3) 0.082(3) Uani 1 1 d . . .
H71A H 1.0709 0.4076 0.7437 0.123 Uiso 1 1 calc R . .
H71B H 1.0583 0.4718 0.7685 0.123 Uiso 1 1 calc R . .
H71C H 1.0239 0.4108 0.7645 0.123 Uiso 1 1 calc R . .
C72 C 1.1016(2) 0.3917(3) 0.9229(2) 0.0444(16) Uani 1 1 d . . .
C73 C 1.1348(2) 0.4281(3) 0.9581(2) 0.0445(16) Uani 1 1 d . . .
C74 C 1.1184(3) 0.4822(4) 0.9778(2) 0.0467(17) Uani 1 1 d . . .
H74 H 1.0865 0.4958 0.9687 0.056 Uiso 1 1 calc R . .
C75 C 1.1497(2) 0.5161(4) 1.0111(2) 0.0447(16) Uani 1 1 d . . .
H75 H 1.1385 0.5527 1.0249 0.054 Uiso 1 1 calc R . .
C76 C 1.2104(3) 0.4467(3) 1.0051(2) 0.0465(16) Uani 1 1 d . . .
H76 H 1.2425 0.4345 1.0146 0.056 Uiso 1 1 calc R . .
C77 C 1.1817(3) 0.4100(3) 0.9720(2) 0.0469(17) Uani 1 1 d . . .
H77 H 1.1938 0.3733 0.9590 0.056 Uiso 1 1 calc R . .
C78 C 1.0332(3) 0.1719(4) 1.0221(3) 0.0542(18) Uani 1 1 d . . .
H78A H 1.0592 0.1417 1.0223 0.081 Uiso 1 1 calc R . .
H78B H 1.0293 0.1798 1.0537 0.081 Uiso 1 1 calc R . .
H78C H 1.0401 0.2126 1.0081 0.081 Uiso 1 1 calc R . .
C79 C 0.9142(2) 0.0275(3) 0.9706(2) 0.0430(16) Uani 1 1 d . . .
C80 C 0.8718(2) 0.0180(3) 0.9910(2) 0.0412(15) Uani 1 1 d . . .
C81 C 0.8740(3) -0.0242(4) 1.0266(3) 0.0532(19) Uani 1 1 d . . .
H81 H 0.9022 -0.0476 1.0375 0.064 Uiso 1 1 calc R . .
C82 C 0.8357(3) -0.0326(4) 1.0464(3) 0.061(2) Uani 1 1 d . . .
H82 H 0.8380 -0.0613 1.0716 0.073 Uiso 1 1 calc R . .
C83 C 0.7923(3) 0.0386(4) 0.9958(3) 0.0508(18) Uani 1 1 d . . .
H83 H 0.7634 0.0602 0.9846 0.061 Uiso 1 1 calc R . .
C84 C 0.8298(3) 0.0498(3) 0.9749(3) 0.0490(17) Uani 1 1 d . . .
H84 H 0.8270 0.0788 0.9499 0.059 Uiso 1 1 calc R . .
C85 C 0.7735(4) 0.6356(5) 0.6246(4) 0.081(3) Uiso 1 1 d D . .
C86 C 0.7442(9) 0.6923(12) 0.5938(9) 0.213(10) Uiso 1 1 d D . .
H86A H 0.7477 0.6897 0.5614 0.256 Uiso 1 1 calc R . .
H86B H 0.7103 0.6911 0.5953 0.256 Uiso 1 1 calc R . .
C88 C 0.7891(6) 0.7326(8) 0.6661(6) 0.129(5) Uiso 1 1 d D . .
H88A H 0.8195 0.7552 0.6761 0.155 Uiso 1 1 calc R . .
H88B H 0.7677 0.7418 0.6875 0.155 Uiso 1 1 calc R . .
C89 C 0.8242(8) 0.6268(10) 0.6911(8) 0.182(8) Uiso 1 1 d . . .
H89A H 0.8050 0.6005 0.7077 0.274 Uiso 1 1 calc R . .
H89B H 0.8452 0.6544 0.7128 0.274 Uiso 1 1 calc R . .
H89C H 0.8431 0.5987 0.6753 0.274 Uiso 1 1 calc R . .
C90 C 0.0231(5) 0.9038(7) 0.4095(4) 0.104(4) Uani 1 1 d . . .
C91 C 0.0382(7) 0.8862(11) 0.3670(5) 0.164(7) Uani 1 1 d . . .
H91A H 0.0185 0.8510 0.3510 0.196 Uiso 1 1 calc R . .
H91B H 0.0717 0.8724 0.3731 0.196 Uiso 1 1 calc R . .
C92 C 0.0319(7) 0.9457(9) 0.3398(6) 0.154(7) Uani 1 1 d . . .
H92A H 0.0216 0.9364 0.3067 0.185 Uiso 1 1 calc R . .
H92B H 0.0612 0.9714 0.3445 0.185 Uiso 1 1 calc R . .
C93 C -0.0071(6) 0.9805(8) 0.3592(5) 0.145(7) Uani 1 1 d . . .
H93A H -0.0026 1.0278 0.3599 0.174 Uiso 1 1 calc R . .
H93B H -0.0389 0.9703 0.3413 0.174 Uiso 1 1 calc R . .
C94 C -0.0253(5) 0.9824(9) 0.4336(7) 0.151(7) Uani 1 1 d . . .
H94A H -0.0248 0.9532 0.4595 0.227 Uiso 1 1 calc R . .
H94B H -0.0580 0.9900 0.4181 0.227 Uiso 1 1 calc R . .
H94C H -0.0106 1.0234 0.4447 0.227 Uiso 1 1 calc R . .
C95 C 0.1822(3) 0.8085(4) 0.5483(3) 0.0553(19) Uani 1 1 d . . .
C96 C 0.1878(3) 0.7680(4) 0.5924(3) 0.063(2) Uani 1 1 d . . .
H96A H 0.2192 0.7472 0.5992 0.076 Uiso 1 1 calc R . .
H96B H 0.1841 0.7952 0.6188 0.076 Uiso 1 1 calc R . .
C97 C 0.1496(3) 0.7187(4) 0.5826(3) 0.064(2) Uani 1 1 d . . .
H97A H 0.1225 0.7313 0.5966 0.077 Uiso 1 1 calc R . .
H97B H 0.1613 0.6762 0.5948 0.077 Uiso 1 1 calc R . .
C98 C 0.1345(3) 0.7163(4) 0.5289(4) 0.072(3) Uani 1 1 d . . .
H98A H 0.1499 0.6802 0.5157 0.086 Uiso 1 1 calc R . .
H98B H 0.0999 0.7131 0.5189 0.086 Uiso 1 1 calc R . .
C99 C 0.1438(4) 0.8005(6) 0.4690(3) 0.086(3) Uani 1 1 d . . .
H99A H 0.1598 0.8418 0.4674 0.129 Uiso 1 1 calc R . .
H99B H 0.1099 0.8059 0.4575 0.129 Uiso 1 1 calc R . .
H99C H 0.1563 0.7687 0.4501 0.129 Uiso 1 1 calc R . .
C100 C 0.0014(3) 0.6541(4) 0.3518(3) 0.060(2) Uani 1 1 d U . .
C101 C -0.0033(6) 0.5923(10) 0.3634(6) 0.208(9) Uani 1 1 d U . .
H10A H -0.0065 0.5664 0.3350 0.250 Uiso 1 1 calc R . .
H10B H -0.0336 0.5886 0.3740 0.250 Uiso 1 1 calc R . .
C102 C 0.0316(5) 0.5622(6) 0.3970(4) 0.112(5) Uani 1 1 d U . .
H10C H 0.0468 0.5259 0.3838 0.135 Uiso 1 1 calc R . .
H10D H 0.0183 0.5466 0.4232 0.135 Uiso 1 1 calc R . .
C103 C 0.0648(3) 0.6155(5) 0.4105(3) 0.068(2) Uani 1 1 d . . .
H10E H 0.0676 0.6268 0.4432 0.082 Uiso 1 1 calc R . .
H10F H 0.0964 0.6056 0.4041 0.082 Uiso 1 1 calc R . .
C104 C 0.0440(6) 0.7337(7) 0.3975(5) 0.138(6) Uani 1 1 d . . .
H10G H 0.0207 0.7599 0.3770 0.208 Uiso 1 1 calc R . .
H10H H 0.0756 0.7509 0.3980 0.208 Uiso 1 1 calc R . .
H10I H 0.0372 0.7350 0.4286 0.208 Uiso 1 1 calc R . .
C105 C 0.4833(5) 0.8076(6) 0.6427(4) 0.098(4) Uani 1 1 d . . .
C106 C 0.4778(5) 0.8796(6) 0.6387(4) 0.096(3) Uani 1 1 d . . .
H10 H 0.4683 0.8975 0.6664 0.115 Uiso 1 1 calc R . .
H11 H 0.5078 0.8999 0.6352 0.115 Uiso 1 1 calc R . .
C107 C 0.4412(6) 0.8919(7) 0.5980(4) 0.116(4) Uani 1 1 d . . .
H13 H 0.4124 0.9088 0.6073 0.139 Uiso 1 1 calc R . .
H10J H 0.4524 0.9241 0.5781 0.139 Uiso 1 1 calc R . .
C108 C 0.4308(4) 0.8326(6) 0.5738(4) 0.100(4) Uani 1 1 d . . .
H10K H 0.4433 0.8329 0.5451 0.120 Uiso 1 1 calc R . .
H10L H 0.3963 0.8251 0.5662 0.120 Uiso 1 1 calc R . .
C109 C 0.4496(8) 0.7157(7) 0.5981(6) 0.167(8) Uani 1 1 d . . .
H10M H 0.4793 0.6946 0.6120 0.250 Uiso 1 1 calc R . .
H10N H 0.4424 0.7065 0.5652 0.250 Uiso 1 1 calc R . .
H10O H 0.4241 0.6994 0.6124 0.250 Uiso 1 1 calc R . .
C110 C 0.1390(4) 0.3873(4) 0.1265(4) 0.076(3) Uani 1 1 d . . .
C111 C 0.1480(5) 0.3823(8) 0.1759(5) 0.120(5) Uani 1 1 d . . .
H11A H 0.1411 0.4237 0.1898 0.144 Uiso 1 1 calc R . .
H11B H 0.1814 0.3708 0.1878 0.144 Uiso 1 1 calc R . .
C112 C 0.1162(8) 0.3311(13) 0.1864(8) 0.215(11) Uani 1 1 d . . .
H11C H 0.0903 0.3497 0.1995 0.259 Uiso 1 1 calc R . .
H11D H 0.1338 0.3001 0.2087 0.259 Uiso 1 1 calc R . .
C113 C 0.0957(6) 0.2958(7) 0.1379(8) 0.157(8) Uani 1 1 d . . .
H11E H 0.1107 0.2534 0.1356 0.188 Uiso 1 1 calc R . .
H11F H 0.0610 0.2907 0.1326 0.188 Uiso 1 1 calc R . .
C114 C 0.0945(7) 0.3292(10) 0.0619(7) 0.186(9) Uani 1 1 d . . .
H11G H 0.1083 0.3613 0.0442 0.279 Uiso 1 1 calc R . .
H11H H 0.0600 0.3319 0.0539 0.279 Uiso 1 1 calc R . .
H11I H 0.1047 0.2861 0.0547 0.279 Uiso 1 1 calc R . .
C115 C 0.4333(4) 0.5467(6) 0.2689(5) 0.100(4) Uani 1 1 d . . .
C116 C 0.4055(5) 0.5072(7) 0.3000(5) 0.124(5) Uani 1 1 d . . .
H14 H 0.3731 0.5244 0.2970 0.148 Uiso 1 1 calc R . .
H15 H 0.4034 0.4615 0.2904 0.148 Uiso 1 1 calc R . .
C117 C 0.4302(10) 0.5124(13) 0.3472(7) 0.225(12) Uani 1 1 d . . .
H17 H 0.4495 0.4735 0.3566 0.269 Uiso 1 1 calc R . .
H11J H 0.4078 0.5182 0.3681 0.269 Uiso 1 1 calc R . .
C118 C 0.4644(7) 0.5772(9) 0.3478(6) 0.155(7) Uani 1 1 d . . .
H11K H 0.4503 0.6158 0.3592 0.185 Uiso 1 1 calc R . .
H11L H 0.4965 0.5701 0.3661 0.185 Uiso 1 1 calc R . .
C119 C 0.4937(6) 0.6296(7) 0.2840(6) 0.138(5) Uani 1 1 d . . .
H11M H 0.4963 0.6204 0.2523 0.208 Uiso 1 1 calc R . .
H11N H 0.5252 0.6291 0.3036 0.208 Uiso 1 1 calc R . .
H11O H 0.4794 0.6722 0.2855 0.208 Uiso 1 1 calc R . .
C120 C 0.2723(3) 0.1059(4) 0.6213(3) 0.059(2) Uani 1 1 d . . .
C121 C 0.2487(4) 0.1635(5) 0.5900(4) 0.090(3) Uani 1 1 d . . .
H12A H 0.2685 0.1758 0.5677 0.108 Uiso 1 1 calc R . .
H12B H 0.2171 0.1509 0.5730 0.108 Uiso 1 1 calc R . .
C122 C 0.2450(5) 0.2172(5) 0.6210(4) 0.104(4) Uani 1 1 d . . .
H12C H 0.2118 0.2233 0.6244 0.125 Uiso 1 1 calc R . .
H12D H 0.2562 0.2577 0.6092 0.125 Uiso 1 1 calc R . .
C123 C 0.2763(4) 0.1988(5) 0.6675(4) 0.080(3) Uani 1 1 d . . .
H12E H 0.3054 0.2251 0.6738 0.095 Uiso 1 1 calc R . .
H12F H 0.2592 0.2045 0.6930 0.095 Uiso 1 1 calc R . .
C124 C 0.3150(5) 0.0938(7) 0.6972(4) 0.108(4) Uani 1 1 d . . .
H12G H 0.2943 0.0693 0.7133 0.162 Uiso 1 1 calc R . .
H12H H 0.3347 0.1229 0.7189 0.162 Uiso 1 1 calc R . .
H12I H 0.3352 0.0641 0.6841 0.162 Uiso 1 1 calc R . .
C125 C 0.4569(6) 0.7320(11) 0.4456(5) 0.156(7) Uani 1 1 d . . .
C126 C 0.4922(5) 0.7518(7) 0.4199(7) 0.142(7) Uani 1 1 d . . .
H12J H 0.5109 0.7879 0.4358 0.171 Uiso 1 1 calc R . .
H12K H 0.5139 0.7155 0.4178 0.171 Uiso 1 1 calc R . .
C127 C 0.4697(7) 0.7718(8) 0.3743(6) 0.152(8) Uani 1 1 d . . .
H12L H 0.4832 0.7492 0.3505 0.183 Uiso 1 1 calc R . .
H12M H 0.4725 0.8189 0.3703 0.183 Uiso 1 1 calc R . .
C128 C 0.4181(6) 0.7519(7) 0.3726(5) 0.119(5) Uani 1 1 d . . .
H12N H 0.3969 0.7897 0.3672 0.143 Uiso 1 1 calc R . .
H12O H 0.4077 0.7200 0.3479 0.143 Uiso 1 1 calc R . .
C129 C 0.3707(6) 0.7111(12) 0.4279(9) 0.235(13) Uani 1 1 d . . .
H12P H 0.3752 0.7036 0.4610 0.352 Uiso 1 1 calc R . .
H12Q H 0.3568 0.6727 0.4115 0.352 Uiso 1 1 calc R . .
H12R H 0.3495 0.7479 0.4196 0.352 Uiso 1 1 calc R . .
C135 C 0.7991(8) 0.6663(12) 0.2696(9) 0.093(6) Uiso 0.50 1 d PD . .
C136 C 0.8415(8) 0.6433(12) 0.2545(9) 0.099(7) Uiso 0.50 1 d PD . .
H13A H 0.8695 0.6415 0.2796 0.118 Uiso 0.50 1 calc PR . .
H13B H 0.8487 0.6678 0.2281 0.118 Uiso 0.50 1 calc PR . .
C138 C 0.7693(11) 0.5749(16) 0.2352(12) 0.132(10) Uiso 0.50 1 d PD . .
H13C H 0.7535 0.5818 0.2029 0.158 Uiso 0.50 1 calc PR . .
H13D H 0.7570 0.5352 0.2471 0.158 Uiso 0.50 1 calc PR . .
C139 C 0.7184(10) 0.6438(14) 0.2700(10) 0.119(9) Uiso 0.50 1 d P . .
H13J H 0.7206 0.6786 0.2926 0.178 Uiso 0.50 1 calc PR . .
H13K H 0.7044 0.6057 0.2814 0.178 Uiso 0.50 1 calc PR . .
H13L H 0.6986 0.6578 0.2410 0.178 Uiso 0.50 1 calc PR . .
C140 C 0.9088(3) 0.1363(3) 0.3880(3) 0.0495(17) Uani 1 1 d . . .
C141 C 0.9006(3) 0.1407(5) 0.3366(3) 0.063(2) Uani 1 1 d . . .
H14C H 0.8745 0.1707 0.3247 0.076 Uiso 1 1 calc R . .
H14D H 0.8931 0.0979 0.3223 0.076 Uiso 1 1 calc R . .
C142 C 0.9469(3) 0.1657(6) 0.3274(3) 0.083(3) Uani 1 1 d . . .
H14E H 0.9418 0.1943 0.3002 0.099 Uiso 1 1 calc R . .
H14F H 0.9678 0.1298 0.3223 0.099 Uiso 1 1 calc R . .
C143 C 0.9679(3) 0.2031(4) 0.3711(3) 0.065(2) Uani 1 1 d . . .
H14G H 1.0027 0.2001 0.3780 0.077 Uiso 1 1 calc R . .
H14H H 0.9585 0.2490 0.3685 0.077 Uiso 1 1 calc R . .
C144 C 0.9646(3) 0.1799(5) 0.4534(3) 0.069(2) Uani 1 1 d . . .
H14I H 0.9458 0.1539 0.4708 0.104 Uiso 1 1 calc R . .
H14J H 0.9618 0.2255 0.4609 0.104 Uiso 1 1 calc R . .
H14K H 0.9977 0.1667 0.4613 0.104 Uiso 1 1 calc R . .
C87 C 0.7663(13) 0.7468(14) 0.6154(11) 0.294(16) Uiso 1 1 d D . .
H87A H 0.7429 0.7818 0.6142 0.353 Uiso 1 1 calc R . .
H87B H 0.7910 0.7615 0.5988 0.353 Uiso 1 1 calc R . .
F15 F 0.8224(5) 0.6773(6) 0.5478(5) 0.112(5) Uani 0.50 1 d P A 1
F15A F 0.8542(5) 0.7018(10) 0.4507(6) 0.140(7) Uani 0.50 1 d P A 2
O32 O 0.7085(11) 0.3818(16) 0.6876(12) 0.181(10) Uiso 0.50 1 d P . .
O145 O 0.6170(4) 0.5765(6) 0.5743(5) 0.075(3) Uiso 0.50 1 d P B 1
C146 C 0.6897(5) 0.4104(8) 0.6614(6) 0.052(4) Uiso 0.50 1 d P . .
O36 O 0.6473(6) 0.5287(7) 0.1870(6) 0.094(4) Uani 0.50 1 d P C 1
O37 O 0.2570(14) 0.6891(12) 0.2680(17) 0.30(2) Uani 0.50 1 d P . 1
C147 C 0.7532(6) 0.4190(9) 0.7344(6) 0.128(5) Uiso 1 1 d . . .
N39 N 0.7613(9) 0.4990(7) 0.1202(7) 0.101(7) Uani 0.50 1 d P D 1
O149 O 0.8425(7) 0.4831(9) 0.3317(7) 0.116(5) Uiso 0.50 1 d P E 1
N150 N 0.7098(7) 0.4626(10) 0.6852(7) 0.190(7) Uiso 1 1 d . . .
C151 C 0.6203(8) 0.6279(11) 0.5999(8) 0.085(6) Uiso 0.50 1 d PD B 1
O152 O 0.7822(9) 0.4000(14) 0.7628(9) 0.149(7) Uiso 0.50 1 d P . .
O153 O 0.6952(10) 0.4455(11) 0.1349(9) 0.180(12) Uani 0.50 1 d P D 1
C154 C 0.7436(11) 0.4566(19) 0.1356(10) 0.148(14) Uani 0.50 1 d P D 1
C155 C 0.8066(12) 0.4875(10) 0.1161(14) 0.142(13) Uani 0.50 1 d P D 1
H15A H 0.8270 0.5254 0.1252 0.170 Uiso 0.50 1 calc PR D 1
H15B H 0.8085 0.4749 0.0844 0.170 Uiso 0.50 1 calc PR D 1
C156 C 0.7378(15) 0.5522(16) 0.0984(13) 0.163(15) Uani 0.50 1 d P D 1
H15C H 0.7037 0.5447 0.0931 0.244 Uiso 0.50 1 calc PR D 1
H15D H 0.7475 0.5590 0.0689 0.244 Uiso 0.50 1 calc PR D 1
H15E H 0.7456 0.5904 0.1177 0.244 Uiso 0.50 1 calc PR D 1
N157 N 0.5912(11) 0.6860(15) 0.5725(12) 0.153(10) Uiso 0.50 1 d P B 1
C158 C 0.5720(10) 0.6826(14) 0.5251(10) 0.111(8) Uiso 0.50 1 d P B 1
H15F H 0.5962 0.6943 0.5076 0.167 Uiso 0.50 1 calc PR B 1
H15G H 0.5454 0.7125 0.5177 0.167 Uiso 0.50 1 calc PR B 1
H15H H 0.5611 0.6387 0.5171 0.167 Uiso 0.50 1 calc PR B 1
C159 C 0.7732(12) 0.3949(15) 0.1446(14) 0.18(2) Uani 0.50 1 d P D 1
H18 H 0.7700 0.3727 0.1733 0.219 Uiso 0.50 1 calc PR D 1
H20 H 0.7676 0.3645 0.1184 0.219 Uiso 0.50 1 calc PR D 1
C160 C 0.7496(12) 0.4917(16) 0.7213(12) 0.126(9) Uiso 0.50 1 d P . .
C145 C 0.8195(11) 0.4331(12) 0.1487(14) 0.140(13) Uani 0.50 1 d P D 1
H21 H 0.8305 0.4490 0.1804 0.168 Uiso 0.50 1 calc PR D 1
H22 H 0.8446 0.4063 0.1398 0.168 Uiso 0.50 1 calc PR D 1
C148 C 0.6314(14) 0.7048(18) 0.6633(13) 0.160(13) Uiso 0.50 1 d PD B 1
H23 H 0.6109 0.6983 0.6860 0.192 Uiso 0.50 1 calc PR B 1
H14L H 0.6580 0.7334 0.6762 0.192 Uiso 0.50 1 calc PR B 1
C149 C 0.6036(16) 0.729(2) 0.6165(15) 0.197(18) Uiso 0.50 1 d PD B 1
H14M H 0.6212 0.7666 0.6080 0.236 Uiso 0.50 1 calc PR B 1
H14N H 0.5732 0.7459 0.6223 0.236 Uiso 0.50 1 calc PR B 1
C152 C 0.6486(17) 0.638(2) 0.6450(14) 0.21(2) Uiso 0.50 1 d PD B 1
H24 H 0.6824 0.6409 0.6434 0.257 Uiso 0.50 1 calc PR B 1
H29 H 0.6441 0.6027 0.6658 0.257 Uiso 0.50 1 calc PR B 1
C153 C 0.7741(10) 0.3531(16) 0.7577(10) 0.102(8) Uiso 0.50 1 d P . .
C157 C 0.7834(12) 0.4741(17) 0.7597(12) 0.132(10) Uiso 0.50 1 d P . .
C161 C 0.7406(11) 0.3693(18) 0.7193(12) 0.114(8) Uiso 0.50 1 d P . .
C162 C 0.7263(9) 0.3276(16) 0.7109(9) 0.095(7) Uiso 0.50 1 d P . .
C163 C 0.7235(5) 0.4134(8) 0.7018(6) 0.046(3) Uiso 0.50 1 d P . .
O130 O 0.3251(5) 0.9976(7) 0.2192(5) 0.089(4) Uiso 0.50 1 d P F 1
C130 C 0.4088(7) 0.9515(10) 0.1518(7) 0.078(5) Uiso 0.50 1 d P F 1
H13E H 0.4229 0.9724 0.1277 0.094 Uiso 0.50 1 calc PR F 1
H13F H 0.4323 0.9220 0.1698 0.094 Uiso 0.50 1 calc PR F 1
C131 C 0.3925(6) 0.9996(8) 0.1816(6) 0.063(4) Uiso 0.50 1 d P F 1
H13G H 0.4160 1.0045 0.2105 0.076 Uiso 0.50 1 calc PR F 1
H13H H 0.3883 1.0419 0.1660 0.076 Uiso 0.50 1 calc PR F 1
N131 N 0.3334(6) 0.9262(8) 0.1613(6) 0.076(4) Uiso 0.50 1 d P F 1
C132 C 0.3655(7) 0.9173(11) 0.1319(8) 0.081(5) Uiso 0.50 1 d P F 1
H13I H 0.3522 0.9347 0.1011 0.097 Uiso 0.50 1 calc PR F 1
H13M H 0.3721 0.8709 0.1289 0.097 Uiso 0.50 1 calc PR F 1
C133 C 0.3485(7) 0.9772(10) 0.1910(7) 0.073(5) Uiso 0.50 1 d P F 1
C134 C 0.2923(10) 0.8892(15) 0.1592(11) 0.127(9) Uiso 0.50 1 d P F 1
H13N H 0.2701 0.8988 0.1306 0.191 Uiso 0.50 1 calc PR F 1
H13O H 0.2777 0.8997 0.1854 0.191 Uiso 0.50 1 calc PR F 1
H13P H 0.3005 0.8434 0.1601 0.191 Uiso 0.50 1 calc PR F 1
C137 C 0.8194(11) 0.5739(15) 0.2404(12) 0.276(15) Uiso 1 1 d D . .
H13Q H 0.8280 0.5602 0.2112 0.332 Uiso 1 1 calc R . .
H13R H 0.8327 0.5422 0.2643 0.332 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
Cu1 O19 1.959(6) . ?
Cu1 N2 1.985(7) . ?
Cu1 N4 1.991(6) . ?
Cu1 N6 2.024(6) 4_565 ?
Cu1 O20 2.169(7) . ?
F1 B1 1.312(13) . ?
O1 C3 1.356(12) . ?
O1 C22 1.396(18) . ?
N1 C27 1.329(10) . ?
N1 C26 1.331(10) . ?
N1 Cu2 2.024(6) 1_454 ?
C1 C6 1.382(12) . ?
C1 C2 1.414(12) . ?
C1 C21 1.515(11) . ?
B1 F2 1.300(13) . ?
B1 F4 1.355(13) . ?
B1 F3 1.367(15) . ?
Cu2 O34 2.003(4) . ?
Cu2 N5 2.019(6) . ?
Cu2 N1 2.024(6) 1_656 ?
Cu2 N3 2.036(5) 4_676 ?
Cu2 O22 2.282(5) 4_676 ?
O4 C10 1.365(10) . ?
O4 C29 1.446(13) . ?
N4 C69 1.335(11) . ?
N4 C68 1.346(11) . ?
O6 C30 1.198(10) . ?
O14 C72 1.337(8) . ?
O14 C59 1.401(8) . ?
O2 C23 1.340(11) . ?
O2 C4 1.411(10) . ?
N2 C34 1.333(10) . ?
N2 C33 1.359(11) . ?
C2 C3 1.384(14) . ?
B2 F6 1.330(14) . ?
B2 F7 1.335(12) . ?
B2 F8 1.390(12) . ?
B2 F5 1.391(15) . ?
O3 C23 1.219(10) . ?
N3 C40 1.318(10) . ?
N3 C41 1.336(9) . ?
N3 Cu2 2.036(5) 4_475 ?
C3 C4 1.367(16) . ?
B3 F9 1.342(13) . ?
B3 F12 1.376(12) . ?
B3 F11 1.381(14) . ?
B3 F10 1.392(13) . ?
C4 C5 1.367(13) . ?
B4 F14 1.115(15) . ?
B4 F16 1.277(15) . ?
B4 F13 1.348(16) . ?
B4 F15 1.64(2) . ?
B4 F15A 1.71(3) . ?
O5 C30 1.339(10) . ?
O5 C11 1.424(9) . ?
N5 C75 1.329(9) . ?
N5 C76 1.348(9) . ?
C5 C6 1.424(11) . ?
N6 C82 1.340(10) . ?
N6 C83 1.341(10) . ?
N6 Cu1 2.024(6) 4_566 ?
C6 C7 1.527(12) . ?
O7 C17 1.360(9) . ?
O7 C36 1.425(11) . ?
N7 C85 1.249(18) . ?
N7 C89 1.40(2) . ?
N7 C88 1.43(2) . ?
C7 C8 1.512(11) . ?
O8 C37 1.325(10) . ?
O8 C18 1.410(9) . ?
N8 C90 1.251(15) . ?
N8 C93 1.379(17) . ?
N8 C94 1.398(18) . ?
C8 C9 1.390(11) . ?
C8 C13 1.400(10) . ?
O9 C37 1.185(11) . ?
N9 C95 1.303(11) . ?
N9 C98 1.443(12) . ?
N9 C99 1.485(11) . ?
C9 C10 1.392(12) . ?
O10 C46 1.375(10) . ?
O10 C64 1.448(12) . ?
N10 C100 1.323(13) . ?
N10 C103 1.443(13) . ?
N10 C104 1.501(18) . ?
C10 C11 1.385(12) . ?
O11 C65 1.331(9) . ?
O11 C45 1.415(9) . ?
N11 C105 1.363(15) . ?
N11 C109 1.420(16) . ?
N11 C108 1.458(16) . ?
C11 C12 1.364(11) . ?
O12 C65 1.202(9) . ?
N12 C110 1.327(13) . ?
N12 C114 1.39(2) . ?
N12 C113 1.396(17) . ?
C12 C13 1.400(10) . ?
O13 C60 1.356(8) . ?
O13 C71 1.446(10) . ?
N13 C115 1.353(16) . ?
N13 C118 1.429(19) . ?
N13 C119 1.457(18) . ?
C13 C14 1.536(10) . ?
F14 F15 1.71(2) . ?
N14 C120 1.294(11) . ?
N14 C124 1.420(15) . ?
N14 C123 1.473(13) . ?
C14 C15 1.523(10) . ?
O15 C72 1.210(8) . ?
N15 C125 1.31(2) . ?
N15 C128 1.379(17) . ?
N15 C129 1.516(19) . ?
C15 C20 1.402(11) . ?
C15 C16 1.409(10) . ?
O16 C53 1.365(9) . ?
O16 C78 1.441(9) . ?
C16 C17 1.392(10) . ?
O17 C79 1.357(8) . ?
O17 C52 1.427(9) . ?
N17 C135 1.25(3) . ?
N17 C138 1.40(3) . ?
N17 C139 1.44(3) . ?
C17 C18 1.418(11) . ?
O18 C79 1.196(8) . ?
N18 C140 1.335(10) . ?
N18 C143 1.437(10) . ?
N18 C144 1.440(11) . ?
C18 C19 1.350(11) . ?
C19 C20 1.408(11) . ?
O20 C85 1.186(12) . ?
C20 C21 1.510(11) . ?
O21 C90 1.232(15) . ?
O22 C95 1.192(9) . ?
O22 Cu2 2.282(5) 4_475 ?
O23 C100 1.200(10) . ?
C23 C24 1.490(11) . ?
O24 C105 1.203(14) . ?
C24 C25 1.364(12) . ?
C24 C28 1.374(12) . ?
O25 C110 1.210(11) . ?
C25 C26 1.408(11) . ?
O26 C115 1.194(15) . ?
O27 C120 1.204(9) . ?
C27 C28 1.385(11) . ?
O28 C125 1.152(18) . ?
O30 C135 1.27(3) . ?
C30 C31 1.495(12) . ?
O31 C140 1.232(9) . ?
C31 C35 1.385(12) . ?
C31 C32 1.409(12) . ?
C32 C33 1.373(12) . ?
C34 C35 1.379(11) . ?
C37 C38 1.477(12) . ?
C38 C39 1.366(12) . ?
C38 C42 1.377(11) . ?
C39 C40 1.391(12) . ?
C41 C42 1.377(10) . ?
C43 C48 1.387(11) . ?
C43 C44 1.401(11) . ?
C43 C63 1.533(11) . ?
C44 C45 1.366(11) . ?
C45 C46 1.376(11) . ?
C46 C47 1.378(12) . ?
C47 C48 1.400(12) . ?
C48 C49 1.522(11) . ?
C49 C50 1.520(11) . ?
C50 C51 1.394(11) . ?
C50 C55 1.398(10) . ?
C51 C52 1.360(11) . ?
C52 C53 1.399(11) . ?
C53 C54 1.373(10) . ?
C54 C55 1.403(10) . ?
C55 C56 1.512(10) . ?
C56 C57 1.542(9) . ?
C57 C58 1.382(9) . ?
C57 C62 1.401(10) . ?
C58 C59 1.388(10) . ?
C59 C60 1.386(10) . ?
C60 C61 1.403(10) . ?
C61 C62 1.383(10) . ?
C62 C63 1.525(9) . ?
C65 C66 1.488(11) . ?
C66 C67 1.380(11) . ?
C66 C70 1.385(11) . ?
C67 C68 1.386(12) . ?
C69 C70 1.387(11) . ?
C72 C73 1.481(10) . ?
C73 C77 1.391(11) . ?
C73 C74 1.393(10) . ?
C74 C75 1.396(10) . ?
C76 C77 1.386(10) . ?
C79 C80 1.481(10) . ?
C80 C81 1.367(10) . ?
C80 C84 1.382(10) . ?
C81 C82 1.364(11) . ?
C83 C84 1.370(11) . ?
C85 C86 1.62(2) . ?
C86 C87 1.39(3) . ?
C88 C87 1.55(3) . ?
C90 C91 1.464(19) . ?
C91 C92 1.47(2) . ?
C92 C93 1.54(2) . ?
C95 C96 1.539(12) . ?
C96 C97 1.494(13) . ?
C97 C98 1.570(14) . ?
C100 C101 1.344(18) . ?
C101 C102 1.419(19) . ?
C102 C103 1.468(14) . ?
C105 C106 1.506(16) . ?
C106 C107 1.465(17) . ?
C107 C108 1.428(18) . ?
C110 C111 1.444(17) . ?
C111 C112 1.48(2) . ?
C112 C113 1.62(3) . ?
C115 C116 1.57(2) . ?
C116 C117 1.45(2) . ?
C117 C118 1.67(3) . ?
C120 C121 1.587(14) . ?
C121 C122 1.464(15) . ?
C122 C123 1.547(17) . ?
C125 C126 1.45(2) . ?
C126 C127 1.45(2) . ?
C127 C128 1.54(2) . ?
C135 C136 1.47(3) . ?
C136 C137 1.60(3) . ?
C138 C137 1.43(3) . ?
C140 C141 1.503(11) . ?
C141 C142 1.509(13) . ?
C142 C143 1.533(14) . ?
O32 C163 0.85(3) . ?
O32 C146 1.05(3) . ?
O32 C161 1.21(4) . ?
O32 C162 1.37(4) . ?
O32 N150 1.68(4) . ?
O32 C147 1.87(4) . ?
O145 C151 1.30(2) . ?
C146 N150 1.36(2) . ?
C146 C163 1.39(2) . ?
O37 C162 0.79(5) 3_666 ?
O37 C161 1.27(4) 3_666 ?
O37 C153 1.38(5) 3_666 ?
C147 O152 1.14(3) . ?
C147 C161 1.16(3) . ?
C147 C163 1.17(2) . ?
C147 C157 1.54(4) . ?
C147 C160 1.56(3) . ?
C147 C153 1.60(4) . ?
C147 N150 1.95(3) . ?
N39 C154 1.16(3) . ?
N39 C155 1.36(3) . ?
N39 C156 1.39(4) . ?
N150 C163 1.17(2) . ?
N150 C160 1.54(4) . ?
C151 C152 1.44(4) . ?
C151 N157 1.60(4) . ?
O152 C153 1.01(3) . ?
O152 C157 1.54(4) . ?
O152 C161 1.71(5) . ?
O153 C154 1.41(4) . ?
C154 C159 1.54(4) . ?
C155 C145 1.49(4) . ?
N157 C158 1.41(4) . ?
N157 C149 1.57(5) . ?
C159 C145 1.54(5) . ?
C160 C157 1.40(5) . ?
C160 C163 1.84(4) . ?
C148 C149 1.55(4) . ?
C148 C152 1.60(4) . ?
C153 O37 1.38(5) 3_666 ?
C153 C161 1.39(4) . ?
C153 C162 1.84(4) . ?
C161 C162 0.97(4) . ?
C161 C163 1.12(3) . ?
C161 O37 1.27(4) 3_666 ?
C162 O37 0.79(5) 3_666 ?
C162 C163 1.80(4) . ?
O130 C133 1.25(2) . ?
C130 C132 1.46(3) . ?
C130 C131 1.47(3) . ?
C131 C133 1.43(3) . ?
N131 C133 1.39(3) . ?
N131 C134 1.40(3) . ?
N131 C132 1.41(3) . ?

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
O19 Cu1 N2 91.1(3) . . ?
O19 Cu1 N4 88.6(3) . . ?
N2 Cu1 N4 159.5(3) . . ?
O19 Cu1 N6 170.0(3) . 4_565 ?
N2 Cu1 N6 89.9(2) . 4_565 ?
N4 Cu1 N6 87.0(2) . 4_565 ?
O19 Cu1 O20 96.4(3) . . ?
N2 Cu1 O20 101.1(3) . . ?
N4 Cu1 O20 99.4(3) . . ?
N6 Cu1 O20 93.2(2) 4_565 . ?
C3 O1 C22 117.3(10) . . ?
C27 N1 C26 118.0(6) . . ?
C27 N1 Cu2 121.3(5) . 1_454 ?
C26 N1 Cu2 120.6(5) . 1_454 ?
C6 C1 C2 119.3(8) . . ?
C6 C1 C21 123.1(7) . . ?
C2 C1 C21 117.6(8) . . ?
F2 B1 F1 116.1(12) . . ?
F2 B1 F4 113.4(8) . . ?
F1 B1 F4 111.9(11) . . ?
F2 B1 F3 116.1(13) . . ?
F1 B1 F3 88.4(10) . . ?
F4 B1 F3 108.4(11) . . ?
O34 Cu2 N5 91.5(2) . . ?
O34 Cu2 N1 89.6(2) . 1_656 ?
N5 Cu2 N1 178.8(2) . 1_656 ?
O34 Cu2 N3 176.9(2) . 4_676 ?
N5 Cu2 N3 90.4(2) . 4_676 ?
N1 Cu2 N3 88.5(2) 1_656 4_676 ?
O34 Cu2 O22 91.4(2) . 4_676 ?
N5 Cu2 O22 89.9(2) . 4_676 ?
N1 Cu2 O22 89.7(2) 1_656 4_676 ?
N3 Cu2 O22 91.1(2) 4_676 4_676 ?
C10 O4 C29 116.2(8) . . ?
C69 N4 C68 117.7(7) . . ?
C69 N4 Cu1 123.9(5) . . ?
C68 N4 Cu1 117.7(5) . . ?
C72 O14 C59 117.6(5) . . ?
C23 O2 C4 119.7(7) . . ?
C34 N2 C33 118.2(7) . . ?
C34 N2 Cu1 120.4(6) . . ?
C33 N2 Cu1 121.4(5) . . ?
C3 C2 C1 120.9(10) . . ?
F6 B2 F7 112.4(10) . . ?
F6 B2 F8 109.3(9) . . ?
F7 B2 F8 111.6(9) . . ?
F6 B2 F5 107.3(11) . . ?
F7 B2 F5 106.4(9) . . ?
F8 B2 F5 109.7(9) . . ?
C40 N3 C41 118.7(6) . . ?
C40 N3 Cu2 120.8(5) . 4_475 ?
C41 N3 Cu2 120.3(5) . 4_475 ?
O1 C3 C4 117.4(10) . . ?
O1 C3 C2 124.0(11) . . ?
C4 C3 C2 118.6(8) . . ?
F9 B3 F12 111.2(9) . . ?
F9 B3 F11 106.7(10) . . ?
F12 B3 F11 110.1(10) . . ?
F9 B3 F10 112.7(9) . . ?
F12 B3 F10 110.0(10) . . ?
F11 B3 F10 105.9(9) . . ?
C5 C4 C3 122.6(8) . . ?
C5 C4 O2 118.3(9) . . ?
C3 C4 O2 118.7(9) . . ?
F14 B4 F16 137.4(15) . . ?
F14 B4 F13 109.1(13) . . ?
F16 B4 F13 113.5(12) . . ?
F14 B4 F15 74.0(14) . . ?
F16 B4 F15 96.6(12) . . ?
F13 B4 F15 103.5(14) . . ?
F14 B4 F15A 81.5(15) . . ?
F16 B4 F15A 90.3(13) . . ?
F13 B4 F15A 100.0(14) . . ?
F15 B4 F15A 150.4(13) . . ?
C30 O5 C11 116.8(6) . . ?
C75 N5 C76 118.8(6) . . ?
C75 N5 Cu2 121.1(5) . . ?
C76 N5 Cu2 120.1(5) . . ?
C4 C5 C6 119.3(9) . . ?
C82 N6 C83 118.1(7) . . ?
C82 N6 Cu1 123.4(5) . 4_566 ?
C83 N6 Cu1 118.1(5) . 4_566 ?
C1 C6 C5 119.1(8) . . ?
C1 C6 C7 124.3(7) . . ?
C5 C6 C7 116.5(8) . . ?
C17 O7 C36 116.2(6) . . ?
C85 N7 C89 114.6(17) . . ?
C85 N7 C88 123.4(17) . . ?
C89 N7 C88 121.9(18) . . ?
C8 C7 C6 111.5(6) . . ?
C37 O8 C18 116.3(6) . . ?
C90 N8 C93 117.1(13) . . ?
C90 N8 C94 124.9(13) . . ?
C93 N8 C94 117.3(13) . . ?
C9 C8 C13 120.3(7) . . ?
C9 C8 C7 116.8(7) . . ?
C13 C8 C7 123.0(7) . . ?
C95 N9 C98 118.6(8) . . ?
C95 N9 C99 119.3(9) . . ?
C98 N9 C99 120.9(8) . . ?
C8 C9 C10 121.2(7) . . ?
C46 O10 C64 116.6(7) . . ?
C100 N10 C103 121.1(9) . . ?
C100 N10 C104 111.3(12) . . ?
C103 N10 C104 119.2(11) . . ?
O4 C10 C11 117.1(8) . . ?
O4 C10 C9 125.6(8) . . ?
C11 C10 C9 117.3(7) . . ?
C65 O11 C45 116.8(6) . . ?
C105 N11 C109 120.7(14) . . ?
C105 N11 C108 113.4(10) . . ?
C109 N11 C108 125.8(13) . . ?
C12 C11 C10 122.6(7) . . ?
C12 C11 O5 117.4(7) . . ?
C10 C11 O5 119.7(7) . . ?
C110 N12 C114 125.7(12) . . ?
C110 N12 C113 118.1(14) . . ?
C114 N12 C113 115.8(14) . . ?
C11 C12 C13 120.3(7) . . ?
C60 O13 C71 116.7(6) . . ?
C115 N13 C118 121.5(14) . . ?
C115 N13 C119 119.8(14) . . ?
C118 N13 C119 118.2(14) . . ?
C12 C13 C8 118.1(7) . . ?
C12 C13 C14 118.3(6) . . ?
C8 C13 C14 123.6(7) . . ?
B4 F14 F15 67.2(13) . . ?
C120 N14 C124 121.1(10) . . ?
C120 N14 C123 116.9(9) . . ?
C124 N14 C123 121.9(9) . . ?
C15 C14 C13 114.7(6) . . ?
C125 N15 C128 115.8(15) . . ?
C125 N15 C129 122.7(15) . . ?
C128 N15 C129 118.2(15) . . ?
C20 C15 C16 119.8(6) . . ?
C20 C15 C14 121.6(6) . . ?
C16 C15 C14 118.6(6) . . ?
C53 O16 C78 115.4(5) . . ?
C17 C16 C15 121.6(7) . . ?
C79 O17 C52 116.2(5) . . ?
C135 N17 C138 116(2) . . ?
C135 N17 C139 124(2) . . ?
C138 N17 C139 118(2) . . ?
O7 C17 C16 126.7(7) . . ?
O7 C17 C18 116.4(6) . . ?
C16 C17 C18 116.9(7) . . ?
C140 N18 C143 114.3(7) . . ?
C140 N18 C144 123.5(7) . . ?
C143 N18 C144 121.8(7) . . ?
C19 C18 O8 120.4(7) . . ?
C19 C18 C17 122.2(7) . . ?
O8 C18 C17 117.4(7) . . ?
C18 C19 C20 121.2(7) . . ?
C85 O20 Cu1 159.6(8) . . ?
C15 C20 C19 118.3(7) . . ?
C15 C20 C21 124.2(6) . . ?
C19 C20 C21 117.3(7) . . ?
C20 C21 C1 112.4(6) . . ?
C95 O22 Cu2 152.6(6) . 4_475 ?
O3 C23 O2 123.9(7) . . ?
O3 C23 C24 124.6(8) . . ?
O2 C23 C24 111.5(7) . . ?
C25 C24 C28 120.6(7) . . ?
C25 C24 C23 118.7(8) . . ?
C28 C24 C23 120.7(7) . . ?
C24 C25 C26 117.8(8) . . ?
N1 C26 C25 122.4(7) . . ?
N1 C27 C28 123.5(8) . . ?
C24 C28 C27 117.5(7) . . ?
O6 C30 O5 125.1(8) . . ?
O6 C30 C31 124.1(8) . . ?
O5 C30 C31 110.9(7) . . ?
C35 C31 C32 118.9(8) . . ?
C35 C31 C30 122.9(7) . . ?
C32 C31 C30 118.2(7) . . ?
C33 C32 C31 118.1(8) . . ?
N2 C33 C32 122.8(8) . . ?
N2 C34 C35 122.9(8) . . ?
C34 C35 C31 118.9(8) . . ?
O9 C37 O8 122.3(8) . . ?
O9 C37 C38 124.4(8) . . ?
O8 C37 C38 113.3(7) . . ?
C39 C38 C42 119.0(7) . . ?
C39 C38 C37 118.3(8) . . ?
C42 C38 C37 122.6(7) . . ?
C38 C39 C40 118.9(8) . . ?
N3 C40 C39 122.1(8) . . ?
N3 C41 C42 122.4(7) . . ?
C41 C42 C38 118.7(7) . . ?
C48 C43 C44 119.1(7) . . ?
C48 C43 C63 124.2(7) . . ?
C44 C43 C63 116.7(7) . . ?
C45 C44 C43 119.7(7) . . ?
C44 C45 C46 122.5(7) . . ?
C44 C45 O11 118.6(6) . . ?
C46 C45 O11 118.6(7) . . ?
O10 C46 C45 117.2(7) . . ?
O10 C46 C47 125.1(8) . . ?
C45 C46 C47 117.7(7) . . ?
C46 C47 C48 121.6(8) . . ?
C43 C48 C47 119.3(7) . . ?
C43 C48 C49 123.6(7) . . ?
C47 C48 C49 117.1(7) . . ?
C50 C49 C48 110.9(6) . . ?
C51 C50 C55 119.3(7) . . ?
C51 C50 C49 117.8(6) . . ?
C55 C50 C49 122.8(7) . . ?
C52 C51 C50 120.0(7) . . ?
C51 C52 C53 122.2(7) . . ?
C51 C52 O17 118.6(6) . . ?
C53 C52 O17 119.2(7) . . ?
O16 C53 C54 126.5(6) . . ?
O16 C53 C52 115.8(6) . . ?
C54 C53 C52 117.7(7) . . ?
C53 C54 C55 121.7(7) . . ?
C50 C55 C54 119.0(7) . . ?
C50 C55 C56 123.1(6) . . ?
C54 C55 C56 117.9(6) . . ?
C55 C56 C57 114.0(6) . . ?
C58 C57 C62 119.2(6) . . ?
C58 C57 C56 117.2(6) . . ?
C62 C57 C56 123.7(6) . . ?
C57 C58 C59 120.7(6) . . ?
C60 C59 C58 121.4(6) . . ?
C60 C59 O14 119.9(6) . . ?
C58 C59 O14 118.5(6) . . ?
O13 C60 C59 117.2(6) . . ?
O13 C60 C61 125.5(6) . . ?
C59 C60 C61 117.3(6) . . ?
C62 C61 C60 122.1(6) . . ?
C61 C62 C57 119.3(6) . . ?
C61 C62 C63 116.2(6) . . ?
C57 C62 C63 124.5(6) . . ?
C62 C63 C43 113.9(5) . . ?
O12 C65 O11 124.3(7) . . ?
O12 C65 C66 124.0(7) . . ?
O11 C65 C66 111.6(6) . . ?
C67 C66 C70 119.3(7) . . ?
C67 C66 C65 119.3(7) . . ?
C70 C66 C65 121.4(7) . . ?
C66 C67 C68 118.2(7) . . ?
N4 C68 C67 123.3(7) . . ?
N4 C69 C70 122.8(8) . . ?
C66 C70 C69 118.7(7) . . ?
O15 C72 O14 124.0(6) . . ?
O15 C72 C73 124.1(6) . . ?
O14 C72 C73 111.9(6) . . ?
C77 C73 C74 119.1(7) . . ?
C77 C73 C72 122.1(6) . . ?
C74 C73 C72 118.8(6) . . ?
C73 C74 C75 118.5(7) . . ?
N5 C75 C74 122.5(6) . . ?
N5 C76 C77 122.7(7) . . ?
C76 C77 C73 118.5(6) . . ?
O18 C79 O17 123.6(7) . . ?
O18 C79 C80 125.3(6) . . ?
O17 C79 C80 111.1(5) . . ?
C81 C80 C84 118.5(7) . . ?
C81 C80 C79 119.0(6) . . ?
C84 C80 C79 122.5(7) . . ?
C82 C81 C80 119.9(7) . . ?
N6 C82 C81 122.1(7) . . ?
N6 C83 C84 122.4(7) . . ?
C83 C84 C80 118.9(7) . . ?
O20 C85 N7 141.1(14) . . ?
O20 C85 C86 115.9(13) . . ?
N7 C85 C86 103.0(14) . . ?
C87 C86 C85 101(2) . . ?
N7 C88 C87 94.6(17) . . ?
O21 C90 N8 128.3(13) . . ?
O21 C90 C91 123.3(14) . . ?
N8 C90 C91 108.3(14) . . ?
C90 C91 C92 103.8(16) . . ?
C91 C92 C93 102.3(15) . . ?
N8 C93 C92 100.7(13) . . ?
O22 C95 N9 128.6(8) . . ?
O22 C95 C96 124.9(8) . . ?
N9 C95 C96 106.4(7) . . ?
C97 C96 C95 104.8(7) . . ?
C96 C97 C98 105.5(7) . . ?
N9 C98 C97 100.1(7) . . ?
O23 C100 N10 131.0(9) . . ?
O23 C100 C101 131.8(10) . . ?
N10 C100 C101 97.0(9) . . ?
C100 C101 C102 120.5(11) . . ?
C101 C102 C103 101.5(10) . . ?
N10 C103 C102 99.9(8) . . ?
O24 C105 N11 129.6(13) . . ?
O24 C105 C106 125.1(11) . . ?
N11 C105 C106 105.3(11) . . ?
C107 C106 C105 106.7(10) . . ?
C108 C107 C106 108.2(12) . . ?
C107 C108 N11 105.0(10) . . ?
O25 C110 N12 122.5(11) . . ?
O25 C110 C111 127.9(10) . . ?
N12 C110 C111 109.6(10) . . ?
C110 C111 C112 105.6(15) . . ?
C111 C112 C113 105.8(13) . . ?
N12 C113 C112 98.9(12) . . ?
O26 C115 N13 131.2(15) . . ?
O26 C115 C116 126.0(13) . . ?
N13 C115 C116 102.8(12) . . ?
C117 C116 C115 108.6(15) . . ?
C116 C117 C118 104.5(15) . . ?
N13 C118 C117 98.5(14) . . ?
O27 C120 N14 128.3(9) . . ?
O27 C120 C121 125.9(8) . . ?
N14 C120 C121 105.7(8) . . ?
C122 C121 C120 106.4(9) . . ?
C121 C122 C123 105.7(10) . . ?
N14 C123 C122 103.4(8) . . ?
O28 C125 N15 127(2) . . ?
O28 C125 C126 127(2) . . ?
N15 C125 C126 105.2(13) . . ?
C127 C126 C125 110.0(14) . . ?
C126 C127 C128 102.1(11) . . ?
N15 C128 C127 104.7(14) . . ?
N17 C135 O30 123(2) . . ?
N17 C135 C136 115(2) . . ?
O30 C135 C136 121(2) . . ?
C135 C136 C137 93(2) . . ?
N17 C138 C137 99(3) . . ?
O31 C140 N18 126.2(8) . . ?
O31 C140 C141 125.7(7) . . ?
N18 C140 C141 108.0(6) . . ?
C140 C141 C142 103.6(7) . . ?
C141 C142 C143 103.9(8) . . ?
N18 C143 C142 101.9(7) . . ?
C86 C87 C88 111(2) . . ?
B4 F15 F14 38.9(6) . . ?
C163 O32 C146 94(4) . . ?
C163 O32 C161 63(3) . . ?
C146 O32 C161 155(4) . . ?
C163 O32 C162 106(4) . . ?
C146 O32 C162 159(4) . . ?
C161 O32 C162 44(2) . . ?
C163 O32 N150 40(2) . . ?
C146 O32 N150 54.0(19) . . ?
C161 O32 N150 103(3) . . ?
C162 O32 N150 147(3) . . ?
C163 O32 C147 26(2) . . ?
C146 O32 C147 120(3) . . ?
C161 O32 C147 37(2) . . ?
C162 O32 C147 80(2) . . ?
N150 O32 C147 66.5(16) . . ?
O32 C146 N150 88(2) . . ?
O32 C146 C163 37.5(19) . . ?
N150 C146 C163 50.3(11) . . ?
C162 O37 C161 50(3) 3_666 3_666 ?
C162 O37 C153 113(4) 3_666 3_666 ?
C161 O37 C153 63(2) 3_666 3_666 ?
O152 C147 C161 96(3) . . ?
O152 C147 C163 154(3) . . ?
C161 C147 C163 58(2) . . ?
O152 C147 C157 68(2) . . ?
C161 C147 C157 163(3) . . ?
C163 C147 C157 137(2) . . ?
O152 C147 C160 122(3) . . ?
C161 C147 C160 140(3) . . ?
C163 C147 C160 83.6(19) . . ?
C157 C147 C160 53.6(18) . . ?
O152 C147 C153 38.7(17) . . ?
C161 C147 C153 58(2) . . ?
C163 C147 C153 115(2) . . ?
C157 C147 C153 107(2) . . ?
C160 C147 C153 160(2) . . ?
O152 C147 O32 135(2) . . ?
C161 C147 O32 39(2) . . ?
C163 C147 O32 18.7(14) . . ?
C157 C147 O32 156(2) . . ?
C160 C147 O32 102(2) . . ?
C153 C147 O32 96.7(19) . . ?
O152 C147 N150 171(2) . . ?
C161 C147 N150 91(2) . . ?
C163 C147 N150 33.4(11) . . ?
C157 C147 N150 103.9(17) . . ?
C160 C147 N150 50.4(15) . . ?
C153 C147 N150 148.8(19) . . ?
O32 C147 N150 52.1(13) . . ?
C154 N39 C155 114(2) . . ?
C154 N39 C156 125(3) . . ?
C155 N39 C156 119(2) . . ?
C163 N150 C146 66.3(15) . . ?
C163 N150 C160 84(2) . . ?
C146 N150 C160 150(2) . . ?
C163 N150 O32 28.1(14) . . ?
C146 N150 O32 38.4(13) . . ?
C160 N150 O32 112(2) . . ?
C163 N150 C147 33.4(11) . . ?
C146 N150 C147 99.6(15) . . ?
C160 N150 C147 51.3(14) . . ?
O32 N150 C147 61.4(15) . . ?
O145 C151 C152 129(2) . . ?
O145 C151 N157 110(2) . . ?
C152 C151 N157 120(3) . . ?
C153 O152 C147 96(3) . . ?
C153 O152 C157 165(4) . . ?
C147 O152 C157 68(2) . . ?
C153 O152 C161 54(3) . . ?
C147 O152 C161 42.3(17) . . ?
C157 O152 C161 110(3) . . ?
N39 C154 O153 129(3) . . ?
N39 C154 C159 115(2) . . ?
O153 C154 C159 113(3) . . ?
N39 C155 C145 102(2) . . ?
C158 N157 C149 147(3) . . ?
C158 N157 C151 123(3) . . ?
C149 N157 C151 90(2) . . ?
C145 C159 C154 92(2) . . ?
C157 C160 N150 141(3) . . ?
C157 C160 C147 63(2) . . ?
N150 C160 C147 78.4(19) . . ?
C157 C160 C163 102(3) . . ?
N150 C160 C163 39.3(12) . . ?
C147 C160 C163 39.2(11) . . ?
C155 C145 C159 104(3) . . ?
C149 C148 C152 97(3) . . ?
C148 C149 N157 124(3) . . ?
C151 C152 C148 107(3) . . ?
O152 C153 O37 144(4) . 3_666 ?
O152 C153 C161 90(3) . . ?
O37 C153 C161 55(2) 3_666 . ?
O152 C153 C147 45(2) . . ?
O37 C153 C147 99(2) 3_666 . ?
C161 C153 C147 44.8(18) . . ?
O152 C153 C162 121(3) . . ?
O37 C153 C162 23.4(13) 3_666 . ?
C161 C153 C162 31.3(17) . . ?
C147 C153 C162 75.7(17) . . ?
C160 C157 C147 64(2) . . ?
C160 C157 O152 107(3) . . ?
C147 C157 O152 43.3(14) . . ?
C162 C161 C163 119(4) . . ?
C162 C161 C147 169(4) . . ?
C163 C161 C147 62(2) . . ?
C162 C161 O32 77(3) . . ?
C163 C161 O32 43(2) . . ?
C147 C161 O32 104(3) . . ?
C162 C161 O37 39(3) . 3_666 ?
C163 C161 O37 156(5) . 3_666 ?
C147 C161 O37 138(4) . 3_666 ?
O32 C161 O37 115(5) . 3_666 ?
C162 C161 C153 101(4) . . ?
C163 C161 C153 139(4) . . ?
C147 C161 C153 77(3) . . ?
O32 C161 C153 175(4) . . ?
O37 C161 C153 62(3) 3_666 . ?
C162 C161 O152 137(4) . . ?
C163 C161 O152 103(3) . . ?
C147 C161 O152 41.5(17) . . ?
O32 C161 O152 146(4) . . ?
O37 C161 O152 98(4) 3_666 . ?
C153 C161 O152 36.1(17) . . ?
O37 C162 C161 91(5) 3_666 . ?
O37 C162 O32 150(6) 3_666 . ?
C161 C162 O32 60(3) . . ?
O37 C162 C163 124(5) 3_666 . ?
C161 C162 C163 33(2) . . ?
O32 C162 C163 27.0(16) . . ?
O37 C162 C153 43(4) 3_666 . ?
C161 C162 C153 48(3) . . ?
O32 C162 C153 107(3) . . ?
C163 C162 C153 80.4(19) . . ?
O32 C163 C161 75(3) . . ?
O32 C163 N150 112(3) . . ?
C161 C163 N150 173(3) . . ?
O32 C163 C147 135(3) . . ?
C161 C163 C147 61(2) . . ?
N150 C163 C147 113(2) . . ?
O32 C163 C146 48(3) . . ?
C161 C163 C146 123(2) . . ?
N150 C163 C146 63.4(14) . . ?
C147 C163 C146 175.6(19) . . ?
O32 C163 C162 47(3) . . ?
C161 C163 C162 28(2) . . ?
N150 C163 C162 158(2) . . ?
C147 C163 C162 88.3(16) . . ?
C146 C163 C162 95.1(15) . . ?
O32 C163 C160 167(3) . . ?
C161 C163 C160 117(3) . . ?
N150 C163 C160 56.2(15) . . ?
C147 C163 C160 57.3(15) . . ?
C146 C163 C160 119.1(17) . . ?
C162 C163 C160 145.5(18) . . ?
C132 C130 C131 103.0(17) . . ?
C133 C131 C130 107.3(16) . . ?
C133 N131 C134 127.1(19) . . ?
C133 N131 C132 109.2(16) . . ?
C134 N131 C132 124(2) . . ?
N131 C132 C130 107.6(18) . . ?
O130 C133 N131 122.6(18) . . ?
O130 C133 C131 129.7(19) . . ?
N131 C133 C131 107.7(16) . . ?
C138 C137 C136 111(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        60.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.894
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.135
# start Validation Reply Form
_vrf_PLAT430_c_                  
;
PROBLEM: Short Inter D...A Contact  O32    ..  O37     ..       2.10 Ang.  
RESPONSE: Atoms are of low occupancy and part of very disordered 
solvent
;
# end Validation Reply Form
####################################################################### 
# 
# 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_c:\
_database_code_depnum_ccdc_archive 'CCDC 1401256'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 bromo[tris(4-pyridyl)methyl)cyclotriguaiacyclene]copper(II) bromide
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H105 Br3 Cu2 N6 O16.50 S4.50'
_chemical_formula_weight         2081.91

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'
S S 0.1246 0.1234 '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                   15.4223(10)
_cell_length_b                   19.5085(12)
_cell_length_c                   28.1607(17)
_cell_angle_alpha                100.656(4)
_cell_angle_beta                 105.671(3)
_cell_angle_gamma                102.750(4)
_cell_volume                     7682.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(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          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8453
_exptl_absorpt_correction_T_max  0.8928
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            154927
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.78
_diffrn_reflns_theta_max         25.00
_reflns_number_total             27015
_reflns_number_gt                16957
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          SQUEEZE

_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         27015
_refine_ls_number_parameters     1044
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.1149
_refine_ls_wR_factor_ref         0.3488
_refine_ls_wR_factor_gt          0.3304
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_restrained_S_all      1.249
_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
Br1 Br 0.84923(6) 0.10832(4) 0.55790(3) 0.0527(2) Uani 1 1 d . . .
Br2 Br 0.66648(5) -0.00528(4) 0.40202(3) 0.0532(2) Uani 1 1 d . . .
Br3 Br 0.13219(9) 0.49506(7) 0.09955(5) 0.1018(4) Uani 1 1 d . . .
Cu1 Cu 0.76162(6) 0.10944(4) 0.46645(4) 0.0418(2) Uani 1 1 d . . .
Cu2 Cu 0.21988(9) 0.43022(6) 0.03545(4) 0.0802(4) Uani 1 1 d . . .
S2 S 0.5483(2) 0.63109(19) 0.33506(14) 0.1045(10) Uiso 1 1 d . . .
S3 S 0.4261(4) 0.5768(3) 0.5508(2) 0.1628(18) Uiso 1 1 d . . .
S4 S 0.9371(2) 0.63037(17) 0.20734(12) 0.0931(8) Uiso 1 1 d . . .
S5 S 0.7268(6) 0.3082(5) 0.6176(4) 0.132(3) Uiso 0.50 1 d P . .
O1 O 0.1404(4) -0.2236(3) 0.1765(2) 0.0588(14) Uani 1 1 d . . .
O2 O 0.0856(4) -0.1953(3) 0.25656(19) 0.0594(14) Uani 1 1 d . . .
O3 O 0.1621(3) 0.1272(3) 0.3892(2) 0.0541(13) Uani 1 1 d . . .
O4 O 0.2308(4) 0.2294(3) 0.3520(2) 0.0630(15) Uani 1 1 d . . .
O5 O 0.3661(5) 0.1716(4) 0.1544(2) 0.0789(18) Uani 1 1 d . . .
O6 O 0.3441(5) 0.0361(4) 0.1019(2) 0.092(2) Uani 1 1 d . . .
O7 O 0.8288(4) 0.4419(2) 0.39945(19) 0.0478(12) Uani 1 1 d . B .
O8 O 0.8201(5) 0.4405(3) 0.3065(2) 0.0652(16) Uani 1 1 d D . .
O9 O 0.6260(5) 0.6743(3) 0.2077(2) 0.0769(19) Uani 1 1 d . . .
O10 O 0.5825(4) 0.7766(3) 0.2610(2) 0.0714(17) Uani 1 1 d . B .
O11 O 0.6289(4) 0.8017(3) 0.4938(2) 0.0666(16) Uani 1 1 d D . .
O12 O 0.6733(4) 0.6935(3) 0.5250(2) 0.0641(15) Uani 1 1 d . A .
O13 O 0.2153(5) 0.5132(4) -0.0043(3) 0.0815(18) Uiso 1 1 d . . .
O14 O 0.4941(7) 0.5655(6) 0.2853(4) 0.142(3) Uiso 1 1 d . . .
O15 O 0.8544(5) 0.5673(4) 0.1947(3) 0.095(2) Uiso 1 1 d . . .
O16 O 0.4107(7) 0.5865(5) 0.4944(4) 0.123(3) Uiso 1 1 d . . .
O17 O 0.720(2) 0.369(2) 0.6588(13) 0.227(13) Uiso 0.50 1 d P . .
N1 N -0.0947(5) -0.3628(4) 0.0157(2) 0.0628(19) Uani 1 1 d . . .
N2 N -0.1199(4) 0.1022(3) 0.4470(2) 0.0374(12) Uani 1 1 d . . .
N3 N 0.2385(5) 0.3485(4) 0.0724(3) 0.0638(19) Uani 1 1 d . . .
N4 N 0.7824(4) 0.2179(3) 0.4612(2) 0.0361(12) Uani 1 1 d . . .
N5 N 0.3486(6) 0.4902(4) 0.0806(3) 0.065(2) Uani 1 1 d . . .
N6 N 0.3669(8) 0.8893(6) 0.5255(5) 0.036(3) Uiso 0.50 1 d PDU . 1
C1 C 0.4513(5) -0.0375(4) 0.2626(3) 0.0477(18) Uani 1 1 d . . .
H1A H 0.4965 -0.0154 0.2975 0.057 Uiso 1 1 calc R . .
H1B H 0.4788 -0.0698 0.2435 0.057 Uiso 1 1 calc R . .
C2 C 0.3591(5) -0.0824(3) 0.2654(3) 0.0394(15) Uani 1 1 d . . .
C3 C 0.2973(5) -0.1361(4) 0.2215(3) 0.0473(18) Uani 1 1 d . . .
H3 H 0.3167 -0.1482 0.1925 0.057 Uiso 1 1 calc R . .
C4 C 0.2056(5) -0.1725(4) 0.2205(3) 0.0425(16) Uani 1 1 d . . .
C5 C 0.1756(5) -0.1583(4) 0.2619(3) 0.0477(18) Uani 1 1 d . . .
C6 C 0.2391(4) -0.1072(4) 0.3076(2) 0.0372(15) Uani 1 1 d . . .
H6 H 0.2206 -0.0989 0.3372 0.045 Uiso 1 1 calc R . .
C7 C 0.3287(4) -0.0690(4) 0.3093(2) 0.0357(14) Uani 1 1 d . . .
C8 C 0.3867(4) -0.0091(4) 0.3583(3) 0.0399(16) Uani 1 1 d . . .
H8A H 0.3790 -0.0263 0.3882 0.048 Uiso 1 1 calc R . .
H8B H 0.4541 0.0019 0.3613 0.048 Uiso 1 1 calc R . .
C9 C 0.3563(4) 0.0585(4) 0.3580(2) 0.0352(14) Uani 1 1 d . . .
C10 C 0.2773(4) 0.0621(3) 0.3764(2) 0.0339(14) Uani 1 1 d . . .
H10 H 0.2516 0.0246 0.3902 0.041 Uiso 1 1 calc R . .
C11 C 0.2402(5) 0.1190(4) 0.3739(3) 0.0475(18) Uani 1 1 d . . .
C12 C 0.2720(6) 0.1764(4) 0.3530(3) 0.055(2) Uani 1 1 d . . .
C13 C 0.3549(5) 0.1760(4) 0.3388(3) 0.0475(18) Uani 1 1 d . . .
H13 H 0.3831 0.2161 0.3281 0.057 Uiso 1 1 calc R . .
C14 C 0.3959(4) 0.1179(4) 0.3404(3) 0.0434(17) Uani 1 1 d . . .
C15 C 0.4785(4) 0.1177(4) 0.3201(2) 0.0361(15) Uani 1 1 d . . .
H15A H 0.5223 0.1674 0.3316 0.043 Uiso 1 1 calc R . .
H15B H 0.5128 0.0851 0.3347 0.043 Uiso 1 1 calc R . .
C16 C 0.4477(4) 0.0927(4) 0.2625(3) 0.0374(15) Uani 1 1 d . . .
C17 C 0.4246(5) 0.1419(4) 0.2334(3) 0.0459(17) Uani 1 1 d . . .
H17 H 0.4329 0.1904 0.2513 0.055 Uiso 1 1 calc R . .
C18 C 0.3920(5) 0.1247(5) 0.1824(3) 0.059(2) Uani 1 1 d . . .
C19 C 0.3780(6) 0.0516(5) 0.1546(3) 0.059(2) Uani 1 1 d . . .
C20 C 0.4031(5) 0.0016(4) 0.1826(3) 0.0473(17) Uani 1 1 d . . .
H20 H 0.3979 -0.0463 0.1649 0.057 Uiso 1 1 calc R . .
C21 C 0.4357(4) 0.0224(4) 0.2363(3) 0.0418(16) Uani 1 1 d . . .
C22 C 0.1628(6) -0.2288(5) 0.1296(3) 0.060(2) Uani 1 1 d . . .
H22A H 0.2144 -0.2516 0.1306 0.072 Uiso 1 1 calc R . .
H22B H 0.1817 -0.1801 0.1236 0.072 Uiso 1 1 calc R . .
C23 C 0.0727(6) -0.2761(5) 0.0885(3) 0.063(2) Uani 1 1 d . . .
C24 C -0.0039(7) -0.2489(5) 0.0732(3) 0.070(2) Uani 1 1 d . . .
H24 H 0.0007 -0.1998 0.0878 0.084 Uiso 1 1 calc R . .
C25 C -0.0874(6) -0.2942(5) 0.0362(3) 0.059(2) Uani 1 1 d . . .
H25 H -0.1393 -0.2756 0.0257 0.071 Uiso 1 1 calc R . .
C26 C -0.0201(6) -0.3927(6) 0.0277(4) 0.072(3) Uani 1 1 d . . .
H26 H -0.0256 -0.4411 0.0107 0.087 Uiso 1 1 calc R . .
C27 C 0.1209(5) 0.0705(4) 0.4078(3) 0.0476(18) Uani 1 1 d . . .
H27A H 0.1682 0.0667 0.4381 0.057 Uiso 1 1 calc R . .
H27B H 0.1010 0.0239 0.3813 0.057 Uiso 1 1 calc R . .
C28 C 0.0377(5) 0.0826(4) 0.4220(3) 0.0396(15) Uani 1 1 d . . .
C29 C -0.0130(4) 0.0326(4) 0.4404(3) 0.0407(16) Uani 1 1 d . . .
H29 H 0.0062 -0.0091 0.4459 0.049 Uiso 1 1 calc R . .
C30 C -0.0903(4) 0.0436(4) 0.4506(3) 0.0469(18) Uani 1 1 d . . .
H30 H -0.1263 0.0068 0.4611 0.056 Uiso 1 1 calc R . .
C31 C -0.0704(5) 0.1509(4) 0.4294(3) 0.0445(17) Uani 1 1 d . . .
H31 H -0.0903 0.1930 0.4260 0.053 Uiso 1 1 calc R . .
C32 C 0.0078(5) 0.1442(4) 0.4158(3) 0.0487(18) Uani 1 1 d . . .
H32 H 0.0399 0.1799 0.4029 0.058 Uiso 1 1 calc R . .
C34 C 0.2994(16) 0.1967(11) 0.1623(8) 0.199(11) Uani 1 1 d . . .
H34A H 0.3194 0.2239 0.1987 0.239 Uiso 1 1 calc R . .
H34B H 0.2437 0.1554 0.1560 0.239 Uiso 1 1 calc R . .
C35 C 0.2704(8) 0.2482(6) 0.1282(4) 0.076(3) Uani 1 1 d . . .
C36 C 0.1966(8) 0.2731(6) 0.1233(5) 0.094(4) Uani 1 1 d . . .
H36 H 0.1520 0.2547 0.1389 0.112 Uiso 1 1 calc R . .
C37 C 0.1807(8) 0.3239(6) 0.0972(4) 0.081(3) Uani 1 1 d . . .
H37 H 0.1282 0.3420 0.0967 0.097 Uiso 1 1 calc R . .
C38 C 0.3158(8) 0.3280(6) 0.0761(3) 0.079(3) Uani 1 1 d . . .
H38 H 0.3611 0.3507 0.0624 0.095 Uiso 1 1 calc R . .
C39 C 0.3311(7) 0.2727(5) 0.1002(4) 0.074(3) Uani 1 1 d . . .
H39 H 0.3805 0.2519 0.0980 0.089 Uiso 1 1 calc R . .
C40 C 0.0437(6) -0.1615(5) 0.2928(4) 0.069(2) Uani 1 1 d . . .
H40A H 0.0587 -0.1787 0.3237 0.103 Uiso 1 1 calc R . .
H40B H -0.0247 -0.1751 0.2768 0.103 Uiso 1 1 calc R . .
H40C H 0.0692 -0.1085 0.3017 0.103 Uiso 1 1 calc R . .
C41 C 0.2628(7) 0.2855(6) 0.3260(5) 0.092(4) Uani 1 1 d . . .
H41A H 0.3279 0.3139 0.3454 0.137 Uiso 1 1 calc R . .
H41B H 0.2224 0.3179 0.3240 0.137 Uiso 1 1 calc R . .
H41C H 0.2592 0.2614 0.2914 0.137 Uiso 1 1 calc R . .
C42 C 0.3233(14) -0.0417(7) 0.0736(5) 0.153(7) Uani 1 1 d . . .
H42A H 0.3697 -0.0463 0.0563 0.230 Uiso 1 1 calc R . .
H42B H 0.2602 -0.0577 0.0483 0.230 Uiso 1 1 calc R . .
H42C H 0.3262 -0.0721 0.0978 0.230 Uiso 1 1 calc R . .
C43 C 0.9414(4) 0.7132(3) 0.4566(2) 0.0312(13) Uani 1 1 d . . .
H43A H 0.9853 0.7514 0.4488 0.037 Uiso 1 1 calc R . .
H43B H 0.9758 0.7043 0.4890 0.037 Uiso 1 1 calc R . .
C44 C 0.9104(4) 0.6437(3) 0.4141(3) 0.0347(14) Uani 1 1 d . . .
C45 C 0.8870(4) 0.5763(3) 0.4274(3) 0.0380(15) Uani 1 1 d . B .
H45 H 0.8925 0.5765 0.4619 0.046 Uiso 1 1 calc R . .
C46 C 0.8561(5) 0.5105(4) 0.3903(3) 0.0435(17) Uani 1 1 d . . .
C47 C 0.8490(5) 0.5088(3) 0.3408(3) 0.0464(17) Uani 1 1 d . B .
C48 C 0.8750(5) 0.5733(3) 0.3272(3) 0.0383(15) Uani 1 1 d . . .
H48 H 0.8725 0.5718 0.2930 0.046 Uiso 1 1 calc R B .
C49 C 0.9051(4) 0.6411(3) 0.3639(2) 0.0331(14) Uani 1 1 d . B .
C50 C 0.9264(4) 0.7095(3) 0.3436(2) 0.0349(14) Uani 1 1 d . . .
H50A H 0.9746 0.7496 0.3714 0.042 Uiso 1 1 calc R B .
H50B H 0.9526 0.6986 0.3156 0.042 Uiso 1 1 calc R . .
C51 C 0.8395(4) 0.7346(3) 0.3240(3) 0.0391(16) Uani 1 1 d . B .
C52 C 0.7758(5) 0.6953(4) 0.2738(3) 0.0411(16) Uani 1 1 d . . .
H52 H 0.7907 0.6576 0.2538 0.049 Uiso 1 1 calc R B .
C53 C 0.6933(6) 0.7121(4) 0.2547(3) 0.0507(19) Uani 1 1 d . B .
C54 C 0.8475(6) 0.4430(4) 0.4525(3) 0.056(2) Uani 1 1 d . . .
H54A H 0.8085 0.4688 0.4673 0.067 Uiso 1 1 calc R B .
H54B H 0.9145 0.4678 0.4721 0.067 Uiso 1 1 calc R . .
C55 C 0.7305(5) 0.8058(4) 0.3313(3) 0.0407(16) Uani 1 1 d . B .
H55 H 0.7144 0.8436 0.3505 0.049 Uiso 1 1 calc R . .
C56 C 0.8165(5) 0.7903(3) 0.3524(3) 0.0380(15) Uani 1 1 d . . .
C57 C 0.8726(5) 0.8305(3) 0.4078(3) 0.0445(17) Uani 1 1 d . B .
H57A H 0.9383 0.8286 0.4149 0.053 Uiso 1 1 calc R . .
H57B H 0.8732 0.8823 0.4135 0.053 Uiso 1 1 calc R . .
C58 C 0.8310(4) 0.7974(3) 0.4439(2) 0.0351(14) Uani 1 1 d . . .
C59 C 0.7558(5) 0.8189(4) 0.4535(3) 0.0449(17) Uani 1 1 d . A .
H59 H 0.7393 0.8581 0.4413 0.054 Uiso 1 1 calc R . .
C60 C 0.7022(5) 0.7839(4) 0.4814(3) 0.0490(19) Uani 1 1 d . A .
C61 C 0.7284(5) 0.7260(4) 0.5005(3) 0.0468(17) Uani 1 1 d . . .
C62 C 0.8076(4) 0.7083(3) 0.4924(2) 0.0340(14) Uani 1 1 d . A .
H62 H 0.8283 0.6722 0.5070 0.041 Uiso 1 1 calc R . .
C63 C 0.8574(4) 0.7411(3) 0.4639(2) 0.0338(14) Uani 1 1 d . A .
C65 C 0.8222(5) 0.3619(4) 0.4543(3) 0.0450(18) Uani 1 1 d . B .
C66 C 0.8478(5) 0.3461(4) 0.5017(3) 0.0449(17) Uani 1 1 d . . .
H66 H 0.8798 0.3840 0.5322 0.054 Uiso 1 1 calc R B .
C67 C 0.8256(4) 0.2737(3) 0.5033(3) 0.0400(16) Uani 1 1 d . B .
H67 H 0.8418 0.2631 0.5356 0.048 Uiso 1 1 calc R . .
C68 C 0.7584(5) 0.2335(4) 0.4152(3) 0.0502(19) Uani 1 1 d . B .
H68 H 0.7281 0.1950 0.3849 0.060 Uiso 1 1 calc R . .
C69 C 0.7781(5) 0.3068(4) 0.4120(3) 0.054(2) Uani 1 1 d . . .
H69 H 0.7599 0.3170 0.3796 0.065 Uiso 1 1 calc R B .
C70 C 0.6335(7) 0.6065(6) 0.1796(4) 0.078(3) Uani 1 1 d . . .
H70A H 0.6583 0.5785 0.2034 0.093 Uiso 1 1 calc R . .
H70B H 0.6759 0.6163 0.1593 0.093 Uiso 1 1 calc R . .
C71 C 0.5375(7) 0.5660(5) 0.1460(4) 0.073(3) Uani 1 1 d . . .
C72 C 0.4642(8) 0.5402(5) 0.1647(3) 0.073(3) Uani 1 1 d . . .
H72 H 0.4759 0.5482 0.2005 0.088 Uiso 1 1 calc R . .
C73 C 0.3783(6) 0.5046(5) 0.1324(3) 0.065(2) Uani 1 1 d . . .
H73 H 0.3324 0.4871 0.1473 0.078 Uiso 1 1 calc R . .
C74 C 0.4189(9) 0.5150(6) 0.0626(4) 0.095(4) Uani 1 1 d . . .
H74 H 0.4046 0.5054 0.0266 0.114 Uiso 1 1 calc R . .
C75 C 0.5082(7) 0.5526(5) 0.0918(4) 0.078(3) Uani 1 1 d . . .
H75 H 0.5523 0.5703 0.0759 0.094 Uiso 1 1 calc R . .
C76 C 0.6110(9) 0.8693(7) 0.4805(5) 0.034(3) Uiso 0.50 1 d PDU A 1
H76A H 0.5949 0.8635 0.4432 0.041 Uiso 0.50 1 calc PR A 1
H76B H 0.6671 0.9117 0.4982 0.041 Uiso 0.50 1 calc PR A 1
C77 C 0.5272(7) 0.8795(6) 0.4985(5) 0.024(2) Uiso 0.50 1 d PDU A 1
C78 C 0.4930(10) 0.8369(9) 0.5286(6) 0.032(5) Uiso 0.50 1 d PDU A 1
H78 H 0.5259 0.8044 0.5405 0.039 Uiso 0.50 1 calc PR A 1
C79 C 0.4121(9) 0.8409(9) 0.5413(5) 0.033(4) Uiso 0.50 1 d PDU A 1
H79 H 0.3892 0.8104 0.5605 0.040 Uiso 0.50 1 calc PR A 1
C80 C 0.3999(9) 0.9315(8) 0.4959(5) 0.056(6) Uiso 0.55(3) 1 d PDU A 1
H80 H 0.3664 0.9634 0.4833 0.067 Uiso 0.50 1 calc PR A 1
C81 C 0.4808(7) 0.9278(6) 0.4845(5) 0.033(3) Uiso 0.50 1 d PDU A 1
H81 H 0.5044 0.9599 0.4663 0.039 Uiso 0.50 1 calc PR A 1
C82 C 0.7006(7) 0.6378(6) 0.5474(5) 0.097(4) Uani 1 1 d . . .
H82A H 0.7030 0.5987 0.5209 0.146 Uiso 1 1 calc R A .
H82B H 0.6546 0.6181 0.5632 0.146 Uiso 1 1 calc R . .
H82C H 0.7627 0.6587 0.5735 0.146 Uiso 1 1 calc R . .
C83 C 0.5533(7) 0.8246(5) 0.2947(4) 0.086(3) Uani 1 1 d . . .
H83A H 0.5900 0.8750 0.3003 0.130 Uiso 1 1 calc R . .
H83B H 0.5635 0.8119 0.3274 0.130 Uiso 1 1 calc R . .
H83C H 0.4864 0.8197 0.2793 0.130 Uiso 1 1 calc R . .
C84 C 0.8050(12) 0.4413(8) 0.2528(5) 0.038(4) Uiso 0.45 1 d PDU B 1
H84A H 0.7864 0.3913 0.2316 0.056 Uiso 0.45 1 calc PR B 1
H84B H 0.8633 0.4691 0.2494 0.056 Uiso 0.45 1 calc PR B 1
H84C H 0.7552 0.4642 0.2416 0.056 Uiso 0.45 1 calc PR B 1
C87 C 0.6529(7) 0.6160(6) 0.3598(4) 0.078(3) Uiso 1 1 d . . .
H87A H 0.6914 0.6249 0.3378 0.116 Uiso 1 1 calc R . .
H87B H 0.6426 0.5654 0.3620 0.116 Uiso 1 1 calc R . .
H87C H 0.6854 0.6489 0.3941 0.116 Uiso 1 1 calc R . .
C88 C 0.4966(11) 0.6110(9) 0.3823(6) 0.135(5) Uiso 1 1 d . . .
H88A H 0.4333 0.6171 0.3734 0.202 Uiso 1 1 calc R . .
H88B H 0.5354 0.6443 0.4157 0.202 Uiso 1 1 calc R . .
H88C H 0.4929 0.5607 0.3838 0.202 Uiso 1 1 calc R . .
C89 C 0.4498(13) 0.6687(10) 0.5688(7) 0.160(6) Uiso 1 1 d . . .
H89A H 0.4253 0.6823 0.5967 0.239 Uiso 1 1 calc R . .
H89B H 0.4200 0.6858 0.5397 0.239 Uiso 1 1 calc R . .
H89C H 0.5180 0.6910 0.5804 0.239 Uiso 1 1 calc R . .
C90 C 0.5105(11) 0.5543(9) 0.5794(6) 0.131(5) Uiso 1 1 d . . .
H90A H 0.5501 0.5458 0.5577 0.196 Uiso 1 1 d . . .
H90B H 0.4898 0.5097 0.5896 0.196 Uiso 1 1 d . . .
H90C H 0.5503 0.5935 0.6105 0.196 Uiso 1 1 d . . .
C91 C 0.9037(8) 0.6908(7) 0.1686(5) 0.098(3) Uiso 1 1 d . . .
H91A H 0.8538 0.7084 0.1774 0.147 Uiso 1 1 calc R . .
H91B H 0.8808 0.6644 0.1324 0.147 Uiso 1 1 calc R . .
H91C H 0.9583 0.7323 0.1750 0.147 Uiso 1 1 calc R . .
C92 C 1.0241(12) 0.6071(10) 0.1852(7) 0.158(6) Uiso 1 1 d . . .
H92A H 1.0493 0.5741 0.2036 0.236 Uiso 1 1 calc R . .
H92B H 1.0747 0.6512 0.1908 0.236 Uiso 1 1 calc R . .
H92C H 0.9974 0.5829 0.1486 0.236 Uiso 1 1 calc R . .
C93 C 0.8288(15) 0.2993(13) 0.6478(9) 0.091(6) Uiso 0.50 1 d P . .
H93A H 0.8785 0.3434 0.6523 0.136 Uiso 0.50 1 calc PR . .
H93B H 0.8399 0.2573 0.6278 0.136 Uiso 0.50 1 calc PR . .
H93C H 0.8291 0.2919 0.6813 0.136 Uiso 0.50 1 calc PR . .
C94 C 0.668(2) 0.2264(15) 0.6186(11) 0.121(9) Uiso 0.50 1 d P . .
H94A H 0.6009 0.2179 0.6018 0.182 Uiso 0.50 1 calc PR . .
H94B H 0.6794 0.2238 0.6541 0.182 Uiso 0.50 1 calc PR . .
H94C H 0.6900 0.1892 0.6006 0.182 Uiso 0.50 1 calc PR . .
N6' N 0.3460(7) 0.8787(6) 0.5030(4) 0.033(3) Uiso 0.50 1 d PDU . 2
C76' C 0.5823(10) 0.8380(9) 0.4567(6) 0.047(3) Uiso 0.50 1 d PDU A 2
H76C H 0.5595 0.8062 0.4215 0.056 Uiso 0.50 1 calc PR A 2
H76D H 0.6259 0.8845 0.4580 0.056 Uiso 0.50 1 calc PR A 2
C77' C 0.4991(9) 0.8515(8) 0.4742(5) 0.042(3) Uiso 0.50 1 d PDU A 2
C78' C 0.4955(11) 0.8507(11) 0.5226(6) 0.041(5) Uiso 0.50 1 d PDU A 2
H78' H 0.5453 0.8415 0.5465 0.050 Uiso 0.50 1 calc PR A 2
C79' C 0.4186(8) 0.8636(8) 0.5366(5) 0.027(3) Uiso 0.50 1 d PDU A 2
H79' H 0.4164 0.8619 0.5698 0.033 Uiso 0.50 1 calc PR A 2
C80' C 0.3536(10) 0.8806(8) 0.4568(5) 0.052(4) Uiso 0.50 1 d PDU A 2
H80' H 0.3046 0.8910 0.4331 0.062 Uiso 0.50 1 calc PR A 2
C81' C 0.4277(10) 0.8686(10) 0.4419(7) 0.068(5) Uiso 0.50 1 d PDU A 2
H81' H 0.4297 0.8722 0.4090 0.082 Uiso 0.50 1 calc PR A 2
C84' C 0.8469(12) 0.4378(8) 0.2604(5) 0.055(4) Uiso 0.55 1 d PDU B 2
H84D H 0.8265 0.3873 0.2397 0.082 Uiso 0.55 1 calc PR B 2
H84E H 0.9153 0.4567 0.2700 0.082 Uiso 0.55 1 calc PR B 2
H84F H 0.8169 0.4675 0.2406 0.082 Uiso 0.55 1 calc PR B 2
C27A C 0.0626(7) -0.3495(5) 0.0653(3) 0.074(3) Uani 1 1 d . . .
H27C H 0.1133 -0.3696 0.0757 0.089 Uiso 1 1 calc R . .
C54A C 0.6686(5) 0.7661(4) 0.2821(3) 0.0483(18) Uani 1 1 d . . .
S1 S 0.1952(4) 0.4912(3) -0.0637(2) 0.1651(18) Uiso 1 1 d D . .
C86 C 0.1157(18) 0.5566(14) -0.0870(10) 0.233(8) Uiso 1 1 d D . .
H86A H 0.0599 0.5471 -0.0762 0.350 Uiso 1 1 calc R . .
H86B H 0.0963 0.5466 -0.1243 0.350 Uiso 1 1 calc R . .
H86C H 0.1526 0.6077 -0.0717 0.350 Uiso 1 1 calc R . .
C85 C 0.2989(17) 0.5328(14) -0.0955(10) 0.233(8) Uiso 1 1 d D . .
H85A H 0.3485 0.5085 -0.0886 0.350 Uiso 1 1 calc R . .
H85B H 0.3260 0.5852 -0.0800 0.350 Uiso 1 1 calc R . .
H85C H 0.2701 0.5238 -0.1324 0.350 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 Cu1 2.5716(12) . ?
Br2 Cu1 2.4625(12) . ?
Br3 Cu2 2.814(2) . ?
Cu1 N6 2.060(11) 2_666 ?
Cu1 N2 2.070(5) 1_655 ?
Cu1 N6' 2.101(10) 2_666 ?
Cu1 N4 2.107(5) . ?
Cu2 N5 1.996(7) . ?
Cu2 N1 2.051(6) 2 ?
Cu2 N3 2.089(7) . ?
Cu2 O13 2.134(7) . ?
S2 O14 1.591(11) . ?
S2 C87 1.690(10) . ?
S2 C88 1.785(16) . ?
S3 C90 1.533(16) . ?
S3 O16 1.594(10) . ?
S3 C89 1.697(18) . ?
S4 O15 1.473(8) . ?
S4 C92 1.736(17) . ?
S4 C91 1.814(12) . ?
S5 O17 1.54(4) . ?
S5 C93 1.64(2) . ?
S5 C94 1.66(3) . ?
O1 C4 1.402(8) . ?
O1 C22 1.444(9) . ?
O2 C5 1.369(8) . ?
O2 C40 1.479(11) . ?
O3 C27 1.409(8) . ?
O3 C11 1.414(8) . ?
O4 C12 1.329(9) . ?
O4 C41 1.495(10) . ?
O5 C34 1.286(16) . ?
O5 C18 1.370(9) . ?
O6 C19 1.384(10) . ?
O6 C42 1.496(14) . ?
O7 C46 1.405(8) . ?
O7 C54 1.440(10) . ?
O8 C47 1.392(8) . ?
O8 C84' 1.461(13) . ?
O8 C84 1.471(13) . ?
O9 C53 1.390(9) . ?
O9 C70 1.455(11) . ?
O10 C54A 1.378(9) . ?
O10 C83 1.439(12) . ?
O11 C60 1.366(8) . ?
O11 C76' 1.483(13) . ?
O11 C76 1.498(11) . ?
O12 C61 1.357(8) . ?
O12 C82 1.438(10) . ?
O13 S1 1.573(8) . ?
N1 C25 1.322(11) . ?
N1 C26 1.392(11) . ?
N1 Cu2 2.051(6) 2 ?
N2 C30 1.332(8) . ?
N2 C31 1.336(8) . ?
N2 Cu1 2.070(5) 1_455 ?
N3 C38 1.323(12) . ?
N3 C37 1.335(12) . ?
N4 C67 1.345(9) . ?
N4 C68 1.359(9) . ?
N5 C74 1.349(14) . ?
N5 C73 1.359(11) . ?
N6 C79 1.362(13) . ?
N6 C80 1.389(13) . ?
N6 Cu1 2.060(11) 2_666 ?
C1 C21 1.523(10) . ?
C1 C2 1.527(10) . ?
C2 C3 1.407(10) . ?
C2 C7 1.436(9) . ?
C3 C4 1.427(10) . ?
C4 C5 1.372(10) . ?
C5 C6 1.420(9) . ?
C6 C7 1.402(9) . ?
C7 C8 1.532(9) . ?
C8 C9 1.493(9) . ?
C9 C14 1.424(9) . ?
C9 C10 1.457(9) . ?
C10 C11 1.362(10) . ?
C11 C12 1.413(10) . ?
C12 C13 1.440(10) . ?
C13 C14 1.416(10) . ?
C14 C15 1.531(9) . ?
C15 C16 1.511(9) . ?
C16 C21 1.378(10) . ?
C16 C17 1.416(9) . ?
C17 C18 1.335(11) . ?
C18 C19 1.433(12) . ?
C19 C20 1.417(11) . ?
C20 C21 1.406(10) . ?
C22 C23 1.514(11) . ?
C23 C24 1.396(12) . ?
C23 C27A 1.415(12) . ?
C24 C25 1.399(11) . ?
C26 C27A 1.387(12) . ?
C27 C28 1.495(9) . ?
C28 C29 1.379(9) . ?
C28 C32 1.403(10) . ?
C29 C30 1.350(9) . ?
C31 C32 1.386(9) . ?
C34 C35 1.567(14) . ?
C35 C36 1.318(13) . ?
C35 C39 1.437(13) . ?
C36 C37 1.365(13) . ?
C38 C39 1.407(12) . ?
C43 C44 1.517(9) . ?
C43 C63 1.560(8) . ?
C44 C49 1.387(9) . ?
C44 C45 1.430(9) . ?
C45 C46 1.390(10) . ?
C46 C47 1.363(10) . ?
C47 C48 1.388(9) . ?
C48 C49 1.413(9) . ?
C49 C50 1.549(8) . ?
C50 C51 1.526(9) . ?
C51 C56 1.398(10) . ?
C51 C52 1.438(10) . ?
C52 C53 1.377(10) . ?
C53 C54A 1.373(11) . ?
C54 C65 1.557(9) . ?
C55 C54A 1.411(10) . ?
C55 C56 1.422(9) . ?
C56 C57 1.521(10) . ?
C57 C58 1.508(10) . ?
C58 C59 1.393(9) . ?
C58 C63 1.411(9) . ?
C59 C60 1.436(10) . ?
C60 C61 1.429(10) . ?
C61 C62 1.403(9) . ?
C62 C63 1.397(9) . ?
C65 C69 1.343(11) . ?
C65 C66 1.397(10) . ?
C66 C67 1.391(9) . ?
C68 C69 1.421(10) . ?
C70 C71 1.470(13) . ?
C71 C72 1.406(14) . ?
C71 C75 1.425(13) . ?
C72 C73 1.332(12) . ?
C74 C75 1.352(14) . ?
C76 C77 1.550(13) . ?
C77 C81 1.357(12) . ?
C77 C78 1.411(13) . ?
C78 C79 1.402(12) . ?
C80 C81 1.383(13) . ?
N6' C80' 1.342(13) . ?
N6' C79' 1.383(12) . ?
N6' Cu1 2.101(10) 2_666 ?
C76' C77' 1.550(15) . ?
C77' C81' 1.374(14) . ?
C77' C78' 1.380(14) . ?
C78' C79' 1.406(12) . ?
C80' C81' 1.372(14) . ?
S1 C86 2.03(2) . ?
S1 C85 2.12(2) . ?

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
N6 Cu1 N2 171.6(4) 2_666 1_655 ?
N6 Cu1 N6' 16.6(4) 2_666 2_666 ?
N2 Cu1 N6' 171.9(3) 1_655 2_666 ?
N6 Cu1 N4 88.4(3) 2_666 . ?
N2 Cu1 N4 91.9(2) 1_655 . ?
N6' Cu1 N4 88.5(3) 2_666 . ?
N6 Cu1 Br2 82.2(3) 2_666 . ?
N2 Cu1 Br2 91.24(15) 1_655 . ?
N6' Cu1 Br2 94.7(3) 2_666 . ?
N4 Cu1 Br2 130.16(16) . . ?
N6 Cu1 Br1 99.0(3) 2_666 . ?
N2 Cu1 Br1 88.88(15) 1_655 . ?
N6' Cu1 Br1 83.3(3) 2_666 . ?
N4 Cu1 Br1 109.38(16) . . ?
Br2 Cu1 Br1 120.41(4) . . ?
N5 Cu2 N1 173.7(4) . 2 ?
N5 Cu2 N3 88.0(3) . . ?
N1 Cu2 N3 90.9(3) 2 . ?
N5 Cu2 O13 88.3(3) . . ?
N1 Cu2 O13 92.1(3) 2 . ?
N3 Cu2 O13 173.4(3) . . ?
N5 Cu2 Br3 93.2(3) . . ?
N1 Cu2 Br3 93.1(2) 2 . ?
N3 Cu2 Br3 95.4(2) . . ?
O13 Cu2 Br3 90.25(19) . . ?
O14 S2 C87 104.9(6) . . ?
O14 S2 C88 106.0(7) . . ?
C87 S2 C88 98.8(7) . . ?
C90 S3 O16 122.0(8) . . ?
C90 S3 C89 109.4(9) . . ?
O16 S3 C89 85.3(8) . . ?
O15 S4 C92 111.8(7) . . ?
O15 S4 C91 107.6(5) . . ?
C92 S4 C91 100.9(7) . . ?
O17 S5 C93 99.6(16) . . ?
O17 S5 C94 111.6(18) . . ?
C93 S5 C94 93.2(14) . . ?
C4 O1 C22 117.5(6) . . ?
C5 O2 C40 115.6(6) . . ?
C27 O3 C11 115.6(5) . . ?
C12 O4 C41 117.0(6) . . ?
C34 O5 C18 116.0(8) . . ?
C19 O6 C42 116.1(8) . . ?
C46 O7 C54 114.6(5) . . ?
C47 O8 C84' 115.5(8) . . ?
C47 O8 C84 114.8(8) . . ?
C84' O8 C84 25.5(7) . . ?
C53 O9 C70 119.8(6) . . ?
C54A O10 C83 115.6(6) . . ?
C60 O11 C76' 110.1(7) . . ?
C60 O11 C76 114.2(6) . . ?
C76' O11 C76 29.8(7) . . ?
C61 O12 C82 117.4(6) . . ?
S1 O13 Cu2 118.3(4) . . ?
C25 N1 C26 122.6(7) . . ?
C25 N1 Cu2 120.2(6) . 2 ?
C26 N1 Cu2 117.2(6) . 2 ?
C30 N2 C31 115.7(6) . . ?
C30 N2 Cu1 118.6(4) . 1_455 ?
C31 N2 Cu1 125.7(4) . 1_455 ?
C38 N3 C37 120.2(7) . . ?
C38 N3 Cu2 118.0(6) . . ?
C37 N3 Cu2 121.3(6) . . ?
C67 N4 C68 118.1(5) . . ?
C67 N4 Cu1 120.6(4) . . ?
C68 N4 Cu1 121.2(5) . . ?
C74 N5 C73 112.0(8) . . ?
C74 N5 Cu2 123.3(6) . . ?
C73 N5 Cu2 124.3(6) . . ?
C79 N6 C80 119.5(12) . . ?
C79 N6 Cu1 122.0(8) . 2_666 ?
C80 N6 Cu1 117.7(8) . 2_666 ?
C21 C1 C2 111.0(5) . . ?
C3 C2 C7 118.0(6) . . ?
C3 C2 C1 118.4(6) . . ?
C7 C2 C1 123.5(6) . . ?
C2 C3 C4 120.0(6) . . ?
C5 C4 O1 116.5(6) . . ?
C5 C4 C3 121.9(6) . . ?
O1 C4 C3 121.6(6) . . ?
O2 C5 C4 117.2(6) . . ?
O2 C5 C6 124.1(7) . . ?
C4 C5 C6 118.8(6) . . ?
C7 C6 C5 120.6(6) . . ?
C6 C7 C2 120.6(6) . . ?
C6 C7 C8 116.0(6) . . ?
C2 C7 C8 123.1(6) . . ?
C9 C8 C7 110.9(5) . . ?
C14 C9 C10 117.8(6) . . ?
C14 C9 C8 126.0(6) . . ?
C10 C9 C8 116.1(6) . . ?
C11 C10 C9 120.3(6) . . ?
C10 C11 O3 125.2(6) . . ?
C10 C11 C12 124.0(7) . . ?
O3 C11 C12 110.7(6) . . ?
O4 C12 C11 119.6(7) . . ?
O4 C12 C13 124.6(6) . . ?
C11 C12 C13 115.5(7) . . ?
C14 C13 C12 122.3(6) . . ?
C13 C14 C9 119.6(6) . . ?
C13 C14 C15 119.5(6) . . ?
C9 C14 C15 120.8(6) . . ?
C16 C15 C14 112.8(5) . . ?
C21 C16 C17 117.6(6) . . ?
C21 C16 C15 123.0(6) . . ?
C17 C16 C15 119.2(6) . . ?
C18 C17 C16 124.4(7) . . ?
C17 C18 O5 124.3(8) . . ?
C17 C18 C19 118.7(7) . . ?
O5 C18 C19 116.9(7) . . ?
O6 C19 C20 124.8(8) . . ?
O6 C19 C18 116.9(7) . . ?
C20 C19 C18 118.3(7) . . ?
C21 C20 C19 120.6(7) . . ?
C16 C21 C20 120.4(6) . . ?
C16 C21 C1 123.2(6) . . ?
C20 C21 C1 116.3(6) . . ?
O1 C22 C23 104.5(7) . . ?
C24 C23 C27A 118.0(8) . . ?
C24 C23 C22 120.8(8) . . ?
C27A C23 C22 121.2(8) . . ?
C23 C24 C25 119.8(9) . . ?
N1 C25 C24 120.7(8) . . ?
C27A C26 N1 117.8(9) . . ?
O3 C27 C28 112.2(6) . . ?
C29 C28 C32 118.1(6) . . ?
C29 C28 C27 121.0(6) . . ?
C32 C28 C27 120.9(6) . . ?
C30 C29 C28 119.3(6) . . ?
N2 C30 C29 124.9(6) . . ?
N2 C31 C32 124.6(6) . . ?
C31 C32 C28 117.2(6) . . ?
O5 C34 C35 114.0(11) . . ?
C36 C35 C39 116.0(8) . . ?
C36 C35 C34 126.5(10) . . ?
C39 C35 C34 117.4(10) . . ?
C35 C36 C37 123.4(10) . . ?
N3 C37 C36 120.6(9) . . ?
N3 C38 C39 120.1(9) . . ?
C38 C39 C35 118.7(9) . . ?
C44 C43 C63 112.8(5) . . ?
C49 C44 C45 118.1(6) . . ?
C49 C44 C43 124.6(5) . . ?
C45 C44 C43 117.3(6) . . ?
C46 C45 C44 120.5(6) . . ?
C47 C46 C45 120.9(6) . . ?
C47 C46 O7 114.7(6) . . ?
C45 C46 O7 124.5(6) . . ?
C46 C47 C48 119.8(6) . . ?
C46 C47 O8 116.9(6) . . ?
C48 C47 O8 123.2(6) . . ?
C47 C48 C49 120.7(6) . . ?
C44 C49 C48 120.0(6) . . ?
C44 C49 C50 123.9(5) . . ?
C48 C49 C50 116.1(6) . . ?
C51 C50 C49 112.9(5) . . ?
C56 C51 C52 118.7(6) . . ?
C56 C51 C50 124.3(6) . . ?
C52 C51 C50 116.9(6) . . ?
C53 C52 C51 120.2(6) . . ?
C54A C53 C52 122.2(7) . . ?
C54A C53 O9 114.1(7) . . ?
C52 C53 O9 123.6(7) . . ?
O7 C54 C65 106.1(6) . . ?
C54A C55 C56 121.1(7) . . ?
C51 C56 C55 119.2(6) . . ?
C51 C56 C57 123.7(6) . . ?
C55 C56 C57 116.7(6) . . ?
C58 C57 C56 111.1(5) . . ?
C59 C58 C63 118.6(6) . . ?
C59 C58 C57 117.3(6) . . ?
C63 C58 C57 123.8(6) . . ?
C58 C59 C60 122.2(6) . . ?
O11 C60 C61 114.5(6) . . ?
O11 C60 C59 126.8(6) . . ?
C61 C60 C59 118.7(6) . . ?
O12 C61 C62 126.6(6) . . ?
O12 C61 C60 115.8(6) . . ?
C62 C61 C60 117.6(6) . . ?
C63 C62 C61 123.2(6) . . ?
C62 C63 C58 119.6(5) . . ?
C62 C63 C43 116.9(5) . . ?
C58 C63 C43 123.5(6) . . ?
C69 C65 C66 119.1(6) . . ?
C69 C65 C54 122.3(7) . . ?
C66 C65 C54 118.5(7) . . ?
C67 C66 C65 118.6(7) . . ?
N4 C67 C66 123.0(7) . . ?
N4 C68 C69 120.7(7) . . ?
C65 C69 C68 120.5(7) . . ?
O9 C70 C71 105.6(7) . . ?
C72 C71 C75 113.4(9) . . ?
C72 C71 C70 122.9(9) . . ?
C75 C71 C70 123.7(10) . . ?
C73 C72 C71 120.2(8) . . ?
C72 C73 N5 127.8(9) . . ?
N5 C74 C75 125.2(10) . . ?
C74 C75 C71 121.3(11) . . ?
O11 C76 C77 105.3(8) . . ?
C81 C77 C78 116.9(11) . . ?
C81 C77 C76 121.4(10) . . ?
C78 C77 C76 121.6(9) . . ?
C79 C78 C77 122.3(14) . . ?
N6 C79 C78 118.7(14) . . ?
C81 C80 N6 121.0(12) . . ?
C77 C81 C80 121.5(11) . . ?
C80' N6' C79' 116.4(11) . . ?
C80' N6' Cu1 131.2(9) . 2_666 ?
C79' N6' Cu1 112.4(8) . 2_666 ?
O11 C76' C77' 104.0(9) . . ?
C81' C77' C78' 117.7(13) . . ?
C81' C77' C76' 119.7(12) . . ?
C78' C77' C76' 122.6(11) . . ?
C77' C78' C79' 120.3(14) . . ?
N6' C79' C78' 121.2(12) . . ?
N6' C80' C81' 124.1(14) . . ?
C80' C81' C77' 120.3(15) . . ?
C26 C27A C23 121.0(9) . . ?
C53 C54A O10 118.1(6) . . ?
C53 C54A C55 118.6(7) . . ?
O10 C54A C55 123.2(7) . . ?
O13 S1 C86 101.5(8) . . ?
O13 S1 C85 120.5(8) . . ?
C86 S1 C85 93.6(11) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.749
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.145
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.020 0.002 0.000 3428 886 ' '
_platon_squeeze_details          
;
;
