#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:38:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179855 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/51/7015196.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7015196
loop_
_publ_author_name
'Beitat, Alexander'
'Foxon, Simon P.'
'Brombach, Christoph-Cornelius'
'Hausmann, Heike'
'Heinemann, Frank W.'
'Hampel, Frank'
'Monkowius, Uwe'
'Hirtenlehner, Christa'
'Knör, Günther'
'Schindler, Siegfried'
_publ_section_title
;
 Syntheses, emission properties and intramolecular ligand exchange of
 zinc complexes with ligands belonging to the tmpa family.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5090
_journal_page_last               5101
_journal_paper_doi               10.1039/c0dt01339k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C102 H94 B2 Cu2 N12 O'
_chemical_formula_weight         1652.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.762(4)
_cell_length_b                   20.211(4)
_cell_length_c                   24.377(5)
_cell_measurement_temperature    193(2)
_cell_volume                     8609(3)
_computing_cell_refinement       'STOE IPDS Software (1997)'
_computing_data_collection       'STOE IPDS Software (1997)'
_computing_data_reduction        'STOE IPDS Software (1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27816
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1074
_refine_ls_number_reflns         13806
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                9198
_reflns_number_total             13806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01339k.txt
_cod_data_source_block           shin243s
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7015196
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'
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
B1 B 0.4334(4) 0.7317(3) 0.4006(3) 0.0477(15) Uani 1 1 d . . .
B2 B 0.4380(3) 0.1510(3) 0.3372(2) 0.0361(13) Uani 1 1 d . . .
C1 C 1.2731(3) -0.0768(2) 0.2048(2) 0.0388(12) Uani 1 1 d . . .
C2 C 1.3031(3) -0.0231(3) 0.1809(2) 0.0546(15) Uani 1 1 d . . .
H2 H 1.2974 0.0203 0.1945 0.066 Uiso 1 1 calc R . .
C3 C 1.3409(4) -0.0333(3) 0.1378(3) 0.0650(17) Uani 1 1 d . . .
H3 H 1.3622 0.0031 0.1211 0.078 Uiso 1 1 calc R . .
C4 C 1.3482(3) -0.0960(3) 0.1185(2) 0.0636(17) Uani 1 1 d . . .
H4 H 1.3750 -0.1043 0.0889 0.076 Uiso 1 1 calc R . .
C5 C 1.3159(3) -0.1461(3) 0.1430(2) 0.0555(15) Uani 1 1 d . . .
H5 H 1.3207 -0.1896 0.1293 0.067 Uiso 1 1 calc R . .
C6 C 1.2139(3) -0.1322(3) 0.2749(2) 0.0459(13) Uani 1 1 d . . .
H6A H 1.2026 -0.1216 0.3122 0.055 Uiso 1 1 calc R . .
H6B H 1.2592 -0.1615 0.2802 0.055 Uiso 1 1 calc R . .
C7 C 1.1469(3) -0.1689(2) 0.24238(19) 0.0389(12) Uani 1 1 d . . .
C8 C 1.1384(3) -0.2360(3) 0.2509(2) 0.0484(13) Uani 1 1 d . . .
H8 H 1.1760 -0.2594 0.2762 0.058 Uiso 1 1 calc R . .
C9 C 1.0756(4) -0.2684(3) 0.2228(2) 0.0555(15) Uani 1 1 d . . .
H9 H 1.0694 -0.3146 0.2281 0.067 Uiso 1 1 calc R . .
C10 C 1.0215(3) -0.2332(3) 0.1867(2) 0.0553(15) Uani 1 1 d . . .
H10 H 0.9770 -0.2542 0.1668 0.066 Uiso 1 1 calc R . .
C11 C 1.0337(3) -0.1671(3) 0.1803(2) 0.0526(14) Uani 1 1 d . . .
H11 H 0.9967 -0.1429 0.1551 0.063 Uiso 1 1 calc R . .
C12 C 1.2520(3) -0.0163(3) 0.2884(2) 0.0492(14) Uani 1 1 d . . .
H12A H 1.2772 0.0196 0.2708 0.059 Uiso 1 1 calc R . .
H12B H 1.2888 -0.0327 0.3209 0.059 Uiso 1 1 calc R . .
C13 C 1.1832(3) 0.0111(2) 0.3081(2) 0.0422(12) Uani 1 1 d . . .
C14 C 1.1911(4) 0.0404(3) 0.3598(2) 0.0560(15) Uani 1 1 d . . .
H14 H 1.2397 0.0414 0.3835 0.067 Uiso 1 1 calc R . .
C15 C 1.1293(4) 0.0679(3) 0.3769(2) 0.0644(17) Uani 1 1 d . . .
H15 H 1.1345 0.0893 0.4121 0.077 Uiso 1 1 calc R . .
C16 C 1.0591(4) 0.0641(3) 0.3423(3) 0.0646(17) Uani 1 1 d . . .
H16 H 1.0148 0.0817 0.3536 0.077 Uiso 1 1 calc R . .
C17 C 1.0541(3) 0.0342(3) 0.2906(2) 0.0534(14) Uani 1 1 d . . .
H17 H 1.0055 0.0313 0.2669 0.064 Uiso 1 1 calc R . .
C18 C 1.0153(3) 0.2019(3) 0.0909(2) 0.0459(12) Uani 1 1 d . . .
C19 C 0.9710(3) 0.2529(3) 0.0640(2) 0.0550(15) Uani 1 1 d . . .
H19 H 0.9178 0.2470 0.0508 0.066 Uiso 1 1 calc R . .
C20 C 1.0057(4) 0.3119(3) 0.0567(3) 0.0680(19) Uani 1 1 d . . .
H20 H 0.9763 0.3469 0.0375 0.082 Uiso 1 1 calc R . .
C21 C 1.0801(5) 0.3211(3) 0.0761(3) 0.086(2) Uani 1 1 d . . .
H21 H 1.1045 0.3619 0.0712 0.103 Uiso 1 1 calc R . .
C22 C 1.1193(4) 0.2696(3) 0.1031(4) 0.101(3) Uani 1 1 d . . .
H22 H 1.1721 0.2759 0.1177 0.121 Uiso 1 1 calc R . .
C23 C 1.0354(3) 0.0896(2) 0.1310(2) 0.0516(14) Uani 1 1 d . . .
H23A H 1.0041 0.0646 0.1537 0.062 Uiso 1 1 calc R . .
H23B H 1.0770 0.1118 0.1569 0.062 Uiso 1 1 calc R . .
C24 C 1.0700(3) 0.0418(2) 0.0955(2) 0.0464(12) Uani 1 1 d . . .
C25 C 1.0725(5) 0.0532(3) 0.0402(3) 0.081(2) Uani 1 1 d . . .
H25 H 1.0524 0.0932 0.0231 0.098 Uiso 1 1 calc R . .
C26 C 1.1039(5) 0.0069(3) 0.0095(3) 0.101(3) Uani 1 1 d . . .
H26 H 1.1041 0.0140 -0.0290 0.121 Uiso 1 1 calc R . .
C27 C 1.1347(5) -0.0493(3) 0.0354(2) 0.081(2) Uani 1 1 d . . .
H27 H 1.1584 -0.0814 0.0156 0.097 Uiso 1 1 calc R . .
C28 C 1.1307(4) -0.0584(3) 0.0900(2) 0.0575(15) Uani 1 1 d . . .
H28 H 1.1512 -0.0981 0.1074 0.069 Uiso 1 1 calc R . .
C29 C 0.9105(3) 0.1220(3) 0.0745(2) 0.0613(16) Uani 1 1 d . . .
H29A H 0.9090 0.0739 0.0666 0.074 Uiso 1 1 calc R . .
H29B H 0.8967 0.1453 0.0384 0.074 Uiso 1 1 calc R . .
C30 C 0.8515(3) 0.1374(2) 0.1093(2) 0.0474(13) Uani 1 1 d . . .
C31 C 0.8669(4) 0.1721(3) 0.1586(2) 0.0631(16) Uani 1 1 d . . .
H31 H 0.9178 0.1857 0.1731 0.076 Uiso 1 1 calc R . .
C32 C 0.8098(5) 0.1869(3) 0.1868(2) 0.074(2) Uani 1 1 d . . .
H32 H 0.8199 0.2123 0.2201 0.089 Uiso 1 1 calc R . .
C33 C 0.7380(5) 0.1647(5) 0.1664(3) 0.110(3) Uani 1 1 d . . .
H33 H 0.6972 0.1727 0.1860 0.132 Uiso 1 1 calc R . .
C34 C 0.7257(4) 0.1306(4) 0.1173(3) 0.092(3) Uani 1 1 d . . .
H34 H 0.6752 0.1157 0.1031 0.110 Uiso 1 1 calc R . .
C35 C 0.5837(3) 0.0419(3) 0.0235(2) 0.0420(13) Uani 1 1 d . . .
C36 C 0.5512(3) 0.1003(3) 0.0372(2) 0.0517(14) Uani 1 1 d . . .
H36 H 0.5509 0.1381 0.0141 0.062 Uiso 1 1 calc R . .
C37 C 0.5197(3) 0.1031(3) 0.0838(3) 0.0655(17) Uani 1 1 d . . .
H37 H 0.4972 0.1431 0.0935 0.079 Uiso 1 1 calc R . .
C38 C 0.5204(4) 0.0491(4) 0.1165(3) 0.0703(18) Uani 1 1 d . . .
H38 H 0.4990 0.0505 0.1495 0.084 Uiso 1 1 calc R . .
C39 C 0.5523(4) -0.0069(3) 0.1010(3) 0.0711(18) Uani 1 1 d . . .
H39 H 0.5523 -0.0448 0.1240 0.085 Uiso 1 1 calc R . .
C40 C 0.6352(3) -0.0313(3) -0.0401(2) 0.0503(13) Uani 1 1 d . . .
H40A H 0.6416 -0.0296 -0.0796 0.060 Uiso 1 1 calc R . .
H40B H 0.5889 -0.0578 -0.0385 0.060 Uiso 1 1 calc R . .
C41 C 0.7031(3) -0.0667(3) -0.0074(2) 0.0449(13) Uani 1 1 d . . .
C42 C 0.7071(4) -0.1353(3) -0.0089(2) 0.0586(15) Uani 1 1 d . . .
H42 H 0.6655 -0.1600 -0.0288 0.070 Uiso 1 1 calc R . .
C43 C 0.7714(4) -0.1678(3) 0.0185(3) 0.0653(18) Uani 1 1 d . . .
H43 H 0.7752 -0.2146 0.0171 0.078 Uiso 1 1 calc R . .
C44 C 0.8293(4) -0.1307(3) 0.0476(2) 0.0564(15) Uani 1 1 d . . .
H44 H 0.8737 -0.1515 0.0677 0.068 Uiso 1 1 calc R . .
C45 C 0.8227(3) -0.0627(3) 0.0476(2) 0.0515(14) Uani 1 1 d . . .
H45 H 0.8636 -0.0374 0.0677 0.062 Uiso 1 1 calc R . .
C46 C 0.6010(3) 0.0814(3) -0.0689(2) 0.0516(14) Uani 1 1 d . . .
H46A H 0.5718 0.1186 -0.0565 0.062 Uiso 1 1 calc R . .
H46B H 0.5664 0.0581 -0.0991 0.062 Uiso 1 1 calc R . .
C47 C 0.6667(3) 0.1091(2) -0.0921(2) 0.0389(11) Uani 1 1 d . . .
C48 C 0.6534(3) 0.1385(3) -0.1438(2) 0.0480(13) Uani 1 1 d . . .
H48 H 0.6036 0.1377 -0.1659 0.058 Uiso 1 1 calc R . .
C49 C 0.7125(4) 0.1688(3) -0.1634(3) 0.0597(16) Uani 1 1 d . . .
H49 H 0.7038 0.1903 -0.1986 0.072 Uiso 1 1 calc R . .
C50 C 0.7835(4) 0.1676(3) -0.1314(3) 0.0585(16) Uani 1 1 d . . .
H50 H 0.8253 0.1880 -0.1442 0.070 Uiso 1 1 calc R . .
C51 C 0.7942(3) 0.1371(3) -0.0812(2) 0.0499(14) Uani 1 1 d . . .
H51 H 0.8445 0.1359 -0.0599 0.060 Uiso 1 1 calc R . .
C52 C 0.4085(3) 0.6541(2) 0.3868(2) 0.0461(13) Uani 1 1 d . . .
C53 C 0.4204(4) 0.6043(2) 0.4272(2) 0.0582(16) Uani 1 1 d . . .
H53 H 0.4447 0.6154 0.4640 0.070 Uiso 1 1 calc R . .
C54 C 0.3983(4) 0.5396(3) 0.4157(3) 0.0669(18) Uani 1 1 d . . .
H54 H 0.4072 0.5074 0.4445 0.080 Uiso 1 1 calc R . .
C55 C 0.3639(4) 0.5215(3) 0.3635(3) 0.0680(18) Uani 1 1 d . . .
H55 H 0.3491 0.4768 0.3558 0.082 Uiso 1 1 calc R . .
C56 C 0.3507(3) 0.5678(3) 0.3226(3) 0.0651(16) Uani 1 1 d . . .
H56 H 0.3275 0.5556 0.2858 0.078 Uiso 1 1 calc R . .
C57 C 0.3714(3) 0.6331(3) 0.3348(3) 0.0613(15) Uani 1 1 d . . .
H57 H 0.3596 0.6651 0.3060 0.074 Uiso 1 1 calc R . .
C58 C 0.3618(3) 0.7699(2) 0.4229(3) 0.0527(14) Uani 1 1 d . . .
C59 C 0.2857(3) 0.7559(3) 0.3988(2) 0.0522(14) Uani 1 1 d . . .
H59 H 0.2761 0.7218 0.3717 0.063 Uiso 1 1 calc R . .
C60 C 0.2246(3) 0.7893(3) 0.4128(3) 0.0602(16) Uani 1 1 d . . .
H60 H 0.1742 0.7788 0.3944 0.072 Uiso 1 1 calc R . .
C61 C 0.2356(4) 0.8381(3) 0.4532(3) 0.0726(19) Uani 1 1 d . . .
H61 H 0.1934 0.8608 0.4636 0.087 Uiso 1 1 calc R . .
C62 C 0.3091(4) 0.8525(3) 0.4778(3) 0.083(2) Uani 1 1 d . . .
H62 H 0.3183 0.8856 0.5059 0.099 Uiso 1 1 calc R . .
C63 C 0.3703(4) 0.8196(3) 0.4625(3) 0.079(2) Uani 1 1 d . . .
H63 H 0.4205 0.8317 0.4799 0.094 Uiso 1 1 calc R . .
C64 C 0.5129(3) 0.7335(2) 0.4474(2) 0.0422(12) Uani 1 1 d . . .
C65 C 0.5155(4) 0.7266(3) 0.5058(3) 0.0590(16) Uani 1 1 d . . .
H65 H 0.4687 0.7225 0.5192 0.071 Uiso 1 1 calc R . .
C66 C 0.5840(5) 0.7256(3) 0.5441(3) 0.0678(18) Uani 1 1 d . . .
H66 H 0.5827 0.7217 0.5828 0.081 Uiso 1 1 calc R . .
C67 C 0.6520(4) 0.7301(3) 0.5274(3) 0.0655(16) Uani 1 1 d . . .
H67 H 0.6984 0.7292 0.5537 0.079 Uiso 1 1 calc R . .
C68 C 0.6526(3) 0.7361(3) 0.4717(2) 0.0566(15) Uani 1 1 d . . .
H68 H 0.7000 0.7396 0.4590 0.068 Uiso 1 1 calc R . .
C69 C 0.5847(3) 0.7370(2) 0.4336(2) 0.0468(13) Uani 1 1 d . . .
H69 H 0.5878 0.7402 0.3952 0.056 Uiso 1 1 calc R . .
C70 C 0.4490(3) 0.7705(3) 0.3441(2) 0.0524(15) Uani 1 1 d . . .
C71 C 0.4285(3) 0.8361(3) 0.3321(3) 0.0684(18) Uani 1 1 d . . .
H71 H 0.4027 0.8591 0.3573 0.082 Uiso 1 1 calc R . .
C72 C 0.4432(4) 0.8692(4) 0.2864(4) 0.091(3) Uani 1 1 d . . .
H72 H 0.4272 0.9139 0.2802 0.109 Uiso 1 1 calc R . .
C73 C 0.4811(5) 0.8379(5) 0.2494(3) 0.094(3) Uani 1 1 d . . .
H73 H 0.4918 0.8609 0.2177 0.113 Uiso 1 1 calc R . .
C74 C 0.5034(4) 0.7735(4) 0.2586(3) 0.079(2) Uani 1 1 d . . .
H74 H 0.5292 0.7513 0.2330 0.094 Uiso 1 1 calc R . .
C75 C 0.4880(4) 0.7404(3) 0.3058(2) 0.0616(16) Uani 1 1 d . . .
H75 H 0.5046 0.6959 0.3120 0.074 Uiso 1 1 calc R . .
C76 C 0.4065(3) 0.1124(2) 0.3880(2) 0.0391(12) Uani 1 1 d . . .
C77 C 0.4224(3) 0.0471(2) 0.4024(2) 0.0449(13) Uani 1 1 d . . .
H77 H 0.4543 0.0230 0.3821 0.054 Uiso 1 1 calc R . .
C78 C 0.3945(3) 0.0147(3) 0.4446(2) 0.0542(14) Uani 1 1 d . . .
H78 H 0.4062 -0.0307 0.4518 0.065 Uiso 1 1 calc R . .
C79 C 0.3500(3) 0.0479(3) 0.4761(2) 0.0572(15) Uani 1 1 d . . .
H79 H 0.3322 0.0264 0.5060 0.069 Uiso 1 1 calc R . .
C80 C 0.3318(3) 0.1125(3) 0.4638(2) 0.0523(14) Uani 1 1 d . . .
H80 H 0.3002 0.1361 0.4846 0.063 Uiso 1 1 calc R . .
C81 C 0.3599(3) 0.1438(3) 0.4206(2) 0.0444(13) Uani 1 1 d . . .
H81 H 0.3467 0.1888 0.4128 0.053 Uiso 1 1 calc R . .
C82 C 0.3704(3) 0.1531(2) 0.2810(2) 0.0396(12) Uani 1 1 d . . .
C83 C 0.2932(3) 0.1611(3) 0.2833(3) 0.0528(14) Uani 1 1 d . . .
H83 H 0.2781 0.1640 0.3187 0.063 Uiso 1 1 calc R . .
C84 C 0.2373(3) 0.1652(3) 0.2353(3) 0.0694(18) Uani 1 1 d . . .
H84 H 0.1852 0.1703 0.2389 0.083 Uiso 1 1 calc R . .
C85 C 0.2555(4) 0.1619(3) 0.1835(3) 0.0700(18) Uani 1 1 d . . .
H85 H 0.2169 0.1642 0.1511 0.084 Uiso 1 1 calc R . .
C86 C 0.3304(4) 0.1551(3) 0.1795(2) 0.0591(16) Uani 1 1 d . . .
H86 H 0.3446 0.1537 0.1437 0.071 Uiso 1 1 calc R . .
C87 C 0.3861(3) 0.1502(3) 0.2267(2) 0.0492(13) Uani 1 1 d . . .
H87 H 0.4377 0.1446 0.2221 0.059 Uiso 1 1 calc R . .
C88 C 0.5132(3) 0.1124(2) 0.32267(18) 0.0370(11) Uani 1 1 d . . .
C89 C 0.5075(3) 0.0526(2) 0.2925(2) 0.0467(12) Uani 1 1 d . . .
H89 H 0.4577 0.0354 0.2792 0.056 Uiso 1 1 calc R . .
C90 C 0.5689(3) 0.0177(3) 0.2812(2) 0.0545(14) Uani 1 1 d . . .
H90 H 0.5612 -0.0227 0.2609 0.065 Uiso 1 1 calc R . .
C91 C 0.6423(3) 0.0414(3) 0.2994(2) 0.0526(14) Uani 1 1 d . . .
H91 H 0.6855 0.0182 0.2913 0.063 Uiso 1 1 calc R . .
C92 C 0.6515(3) 0.0996(3) 0.3295(2) 0.0483(13) Uani 1 1 d . . .
H92 H 0.7015 0.1163 0.3427 0.058 Uiso 1 1 calc R . .
C93 C 0.5884(3) 0.1337(2) 0.34050(19) 0.0392(11) Uani 1 1 d . . .
H93 H 0.5967 0.1737 0.3612 0.047 Uiso 1 1 calc R . .
C94 C 0.4628(3) 0.2272(2) 0.3557(2) 0.0374(11) Uani 1 1 d . . .
C95 C 0.4584(3) 0.2792(2) 0.3180(2) 0.0467(13) Uani 1 1 d . . .
H95 H 0.4371 0.2709 0.2800 0.056 Uiso 1 1 calc R . .
C96 C 0.4835(3) 0.3425(2) 0.3333(3) 0.0591(16) Uani 1 1 d . . .
H96 H 0.4795 0.3762 0.3058 0.071 Uiso 1 1 calc R . .
C97 C 0.5140(3) 0.3568(3) 0.3874(3) 0.0643(17) Uani 1 1 d . . .
H97 H 0.5306 0.4004 0.3981 0.077 Uiso 1 1 calc R . .
C98 C 0.5201(3) 0.3068(3) 0.4263(3) 0.0636(16) Uani 1 1 d . . .
H98 H 0.5414 0.3156 0.4642 0.076 Uiso 1 1 calc R . .
C99 C 0.4953(3) 0.2436(3) 0.4103(2) 0.0468(13) Uani 1 1 d . . .
H99 H 0.5008 0.2098 0.4378 0.056 Uiso 1 1 calc R . .
C100 C 0.8235(7) 0.8631(6) 0.2031(5) 0.163(5) Uani 1 1 d . . .
H10A H 0.8649 0.8395 0.1899 0.244 Uiso 1 1 calc R . .
H10B H 0.7741 0.8449 0.1850 0.244 Uiso 1 1 calc R . .
H10C H 0.8290 0.8577 0.2436 0.244 Uiso 1 1 calc R . .
C101 C 0.8270(6) 0.9334(6) 0.1896(3) 0.099(3) Uani 1 1 d . . .
C102 C 0.7554(7) 0.9673(6) 0.1797(5) 0.178(6) Uani 1 1 d . . .
H10D H 0.7635 1.0141 0.1895 0.267 Uiso 1 1 calc R . .
H10E H 0.7211 0.9475 0.2025 0.267 Uiso 1 1 calc R . .
H10F H 0.7323 0.9635 0.1401 0.267 Uiso 1 1 calc R . .
Cu1 Cu 0.75226(3) 0.06849(3) 0.01656(3) 0.04487(17) Uani 1 1 d . . .
Cu2 Cu 1.10848(3) -0.03405(3) 0.20041(2) 0.04495(17) Uani 1 1 d . . .
N1 N 1.2327(3) -0.07039(18) 0.24825(17) 0.0409(10) Uani 1 1 d . . .
N2 N 1.2778(2) -0.1387(2) 0.18529(16) 0.0447(10) Uani 1 1 d . . .
N3 N 1.0947(2) -0.1342(2) 0.20757(17) 0.0425(10) Uani 1 1 d . . .
N4 N 1.1158(2) 0.0091(2) 0.27278(17) 0.0429(10) Uani 1 1 d . . .
N5 N 0.9876(2) 0.1398(2) 0.0991(2) 0.0568(12) Uani 1 1 d . . .
N6 N 1.0887(3) 0.2101(2) 0.1105(2) 0.0701(15) Uani 1 1 d . . .
N7 N 1.0993(3) -0.01410(19) 0.12104(16) 0.0430(10) Uani 1 1 d . . .
N8 N 0.7802(3) 0.1168(2) 0.08794(19) 0.0514(12) Uani 1 1 d . . .
N9 N 0.6223(3) 0.03558(19) -0.02209(18) 0.0417(11) Uani 1 1 d . . .
N10 N 0.5842(3) -0.0127(2) 0.05517(19) 0.0538(12) Uani 1 1 d . . .
N11 N 0.7605(3) -0.0305(2) 0.02010(17) 0.0443(10) Uani 1 1 d . . .
N12 N 0.7370(2) 0.10807(19) -0.05960(17) 0.0408(10) Uani 1 1 d . . .
O1 O 0.8871(5) 0.9579(4) 0.1851(3) 0.156(3) Uani 1 1 d . . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C52 B1 C64 109.2(4) . . ?
C52 B1 C70 111.1(5) . . ?
C64 B1 C70 108.4(4) . . ?
C52 B1 C58 108.4(4) . . ?
C64 B1 C58 112.0(5) . . ?
C70 B1 C58 107.8(5) . . ?
C88 B2 C94 108.5(4) . . ?
C88 B2 C76 109.7(4) . . ?
C94 B2 C76 110.4(4) . . ?
C88 B2 C82 109.4(4) . . ?
C94 B2 C82 108.9(4) . . ?
C76 B2 C82 110.1(4) . . ?
N2 C1 C2 121.9(5) . . ?
N2 C1 N1 115.4(4) . . ?
C2 C1 N1 122.6(4) . . ?
C3 C2 C1 119.2(5) . . ?
C2 C3 C4 119.7(6) . . ?
C5 C4 C3 118.0(5) . . ?
N2 C5 C4 124.6(5) . . ?
N1 C6 C7 114.1(4) . . ?
N3 C7 C8 121.8(5) . . ?
N3 C7 C6 118.0(4) . . ?
C8 C7 C6 120.2(5) . . ?
C9 C8 C7 119.8(5) . . ?
C8 C9 C10 119.0(5) . . ?
C11 C10 C9 118.1(6) . . ?
N3 C11 C10 123.9(6) . . ?
N1 C12 C13 112.6(4) . . ?
N4 C13 C14 122.1(5) . . ?
N4 C13 C12 117.9(4) . . ?
C14 C13 C12 119.8(5) . . ?
C15 C14 C13 120.1(6) . . ?
C14 C15 C16 118.7(5) . . ?
C15 C16 C17 119.1(5) . . ?
N4 C17 C16 122.2(6) . . ?
N6 C18 N5 114.9(5) . . ?
N6 C18 C19 121.2(5) . . ?
N5 C18 C19 123.9(5) . . ?
C20 C19 C18 118.6(6) . . ?
C21 C20 C19 121.0(6) . . ?
C20 C21 C22 117.1(6) . . ?
N6 C22 C21 124.5(7) . . ?
N5 C23 C24 113.6(4) . . ?
N7 C24 C25 121.0(5) . . ?
N7 C24 C23 115.9(4) . . ?
C25 C24 C23 123.1(5) . . ?
C24 C25 C26 120.5(5) . . ?
C27 C26 C25 118.7(6) . . ?
C28 C27 C26 118.6(6) . . ?
N7 C28 C27 123.9(5) . . ?
N5 C29 C30 115.0(5) . . ?
N8 C30 C31 121.4(5) . . ?
N8 C30 C29 115.0(4) . . ?
C31 C30 C29 123.6(5) . . ?
C32 C31 C30 120.4(6) . . ?
C31 C32 C33 118.8(6) . . ?
C32 C33 C34 118.5(7) . . ?
N8 C34 C33 124.1(7) . . ?
N10 C35 C36 121.5(5) . . ?
N10 C35 N9 115.0(5) . . ?
C36 C35 N9 123.4(5) . . ?
C37 C36 C35 119.5(6) . . ?
C38 C37 C36 120.0(6) . . ?
C37 C38 C39 118.1(6) . . ?
N10 C39 C38 124.5(6) . . ?
N9 C40 C41 116.0(5) . . ?
N11 C41 C42 121.5(5) . . ?
N11 C41 C40 118.3(5) . . ?
C42 C41 C40 120.2(5) . . ?
C43 C42 C41 120.3(6) . . ?
C44 C43 C42 118.1(6) . . ?
C43 C44 C45 119.5(6) . . ?
N11 C45 C44 122.8(6) . . ?
N9 C46 C47 114.9(5) . . ?
N12 C47 C48 122.2(5) . . ?
N12 C47 C46 118.3(4) . . ?
C48 C47 C46 119.4(5) . . ?
C49 C48 C47 119.7(5) . . ?
C50 C49 C48 118.7(6) . . ?
C51 C50 C49 119.5(5) . . ?
C50 C51 N12 123.6(6) . . ?
C57 C52 C53 114.3(5) . . ?
C57 C52 B1 123.0(5) . . ?
C53 C52 B1 122.7(5) . . ?
C54 C53 C52 122.5(6) . . ?
C55 C54 C53 120.7(6) . . ?
C56 C55 C54 119.4(5) . . ?
C55 C56 C57 119.6(6) . . ?
C52 C57 C56 123.5(5) . . ?
C63 C58 C59 114.5(5) . . ?
C63 C58 B1 125.0(5) . . ?
C59 C58 B1 120.4(5) . . ?
C60 C59 C58 122.9(5) . . ?
C59 C60 C61 120.8(6) . . ?
C62 C61 C60 117.7(6) . . ?
C61 C62 C63 120.9(6) . . ?
C58 C63 C62 123.2(7) . . ?
C69 C64 C65 112.7(5) . . ?
C69 C64 B1 123.2(5) . . ?
C65 C64 B1 124.0(5) . . ?
C66 C65 C64 122.5(6) . . ?
C67 C66 C65 121.3(6) . . ?
C66 C67 C68 118.4(6) . . ?
C67 C68 C69 120.4(6) . . ?
C64 C69 C68 124.7(5) . . ?
C71 C70 C75 114.6(6) . . ?
C71 C70 B1 123.4(6) . . ?
C75 C70 B1 121.9(5) . . ?
C72 C71 C70 123.9(7) . . ?
C71 C72 C73 119.9(7) . . ?
C74 C73 C72 119.6(7) . . ?
C73 C74 C75 119.7(7) . . ?
C70 C75 C74 122.4(6) . . ?
C77 C76 C81 113.9(4) . . ?
C77 C76 B2 124.3(4) . . ?
C81 C76 B2 121.8(4) . . ?
C76 C77 C78 123.8(5) . . ?
C79 C78 C77 120.2(5) . . ?
C80 C79 C78 118.8(5) . . ?
C79 C80 C81 119.8(5) . . ?
C80 C81 C76 123.4(5) . . ?
C83 C82 C87 114.1(5) . . ?
C83 C82 B2 122.9(5) . . ?
C87 C82 B2 123.0(4) . . ?
C82 C83 C84 122.0(6) . . ?
C85 C84 C83 121.7(6) . . ?
C86 C85 C84 118.1(6) . . ?
C85 C86 C87 120.8(6) . . ?
C86 C87 C82 123.4(5) . . ?
C93 C88 C89 113.7(4) . . ?
C93 C88 B2 123.9(4) . . ?
C89 C88 B2 122.4(4) . . ?
C90 C89 C88 124.2(5) . . ?
C89 C90 C91 119.6(5) . . ?
C92 C91 C90 118.7(5) . . ?
C91 C92 C93 120.4(5) . . ?
C92 C93 C88 123.3(5) . . ?
C95 C94 C99 114.7(5) . . ?
C95 C94 B2 123.1(4) . . ?
C99 C94 B2 122.0(4) . . ?
C96 C95 C94 122.9(5) . . ?
C97 C96 C95 120.7(5) . . ?
C96 C97 C98 118.6(5) . . ?
C97 C98 C99 120.1(5) . . ?
C98 C99 C94 123.1(5) . . ?
O1 C101 C102 124.5(12) . . ?
O1 C101 C100 119.8(10) . . ?
C102 C101 C100 115.6(11) . . ?
N8 Cu1 N12 126.25(16) . . ?
N8 Cu1 N11 116.68(18) . . ?
N12 Cu1 N11 115.88(16) . . ?
N8 Cu1 N9 123.22(17) . . ?
N12 Cu1 N9 77.74(15) . . ?
N11 Cu1 N9 78.47(16) . . ?
N4 Cu2 N7 141.53(17) . . ?
N4 Cu2 N3 110.74(16) . . ?
N7 Cu2 N3 107.33(16) . . ?
N4 Cu2 N1 78.06(16) . . ?
N7 Cu2 N1 116.54(16) . . ?
N3 Cu2 N1 76.81(15) . . ?
C1 N1 C12 119.2(4) . . ?
C1 N1 C6 116.5(4) . . ?
C12 N1 C6 112.4(4) . . ?
C1 N1 Cu2 102.3(3) . . ?
C12 N1 Cu2 100.3(3) . . ?
C6 N1 Cu2 102.1(3) . . ?
C5 N2 C1 116.6(4) . . ?
C7 N3 C11 117.5(4) . . ?
C7 N3 Cu2 119.4(3) . . ?
C11 N3 Cu2 123.0(4) . . ?
C13 N4 C17 117.7(4) . . ?
C13 N4 Cu2 120.0(3) . . ?
C17 N4 Cu2 122.3(4) . . ?
C18 N5 C29 120.5(5) . . ?
C18 N5 C23 121.6(4) . . ?
C29 N5 C23 117.9(4) . . ?
C18 N6 C22 117.6(5) . . ?
C24 N7 C28 117.3(4) . . ?
C24 N7 Cu2 125.9(3) . . ?
C28 N7 Cu2 116.6(3) . . ?
C34 N8 C30 116.8(5) . . ?
C34 N8 Cu1 118.9(4) . . ?
C30 N8 Cu1 124.2(4) . . ?
C35 N9 C40 116.6(4) . . ?
C35 N9 C46 117.5(4) . . ?
C40 N9 C46 112.7(4) . . ?
C35 N9 Cu1 103.5(3) . . ?
C40 N9 Cu1 100.5(3) . . ?
C46 N9 Cu1 102.9(3) . . ?
C35 N10 C39 116.4(5) . . ?
C41 N11 C45 117.9(5) . . ?
C41 N11 Cu1 118.8(4) . . ?
C45 N11 Cu1 123.3(4) . . ?
C47 N12 C51 116.2(4) . . ?
C47 N12 Cu1 120.5(3) . . ?
C51 N12 Cu1 123.2(4) . . ?
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
B1 C52 1.648(8) . ?
B1 C64 1.649(8) . ?
B1 C70 1.650(8) . ?
B1 C58 1.662(8) . ?
B2 C88 1.640(7) . ?
B2 C94 1.643(7) . ?
B2 C76 1.645(7) . ?
B2 C82 1.652(8) . ?
C1 N2 1.345(6) . ?
C1 C2 1.381(7) . ?
C1 N1 1.389(6) . ?
C2 C3 1.362(8) . ?
C3 C4 1.366(8) . ?
C4 C5 1.354(8) . ?
C5 N2 1.339(6) . ?
C6 N1 1.473(6) . ?
C6 C7 1.502(7) . ?
C7 N3 1.338(6) . ?
C7 C8 1.383(7) . ?
C8 C9 1.367(8) . ?
C9 C10 1.380(8) . ?
C10 C11 1.367(8) . ?
C11 N3 1.340(7) . ?
C12 N1 1.466(6) . ?
C12 C13 1.497(7) . ?
C13 N4 1.344(7) . ?
C13 C14 1.376(7) . ?
C14 C15 1.361(8) . ?
C15 C16 1.376(9) . ?
C16 C17 1.385(8) . ?
C17 N4 1.348(6) . ?
C18 N6 1.315(6) . ?
C18 N5 1.375(6) . ?
C18 C19 1.390(7) . ?
C19 C20 1.368(8) . ?
C20 C21 1.335(9) . ?
C21 C22 1.355(9) . ?
C22 N6 1.345(7) . ?
C23 N5 1.454(6) . ?
C23 C24 1.501(7) . ?
C24 N7 1.350(6) . ?
C24 C25 1.374(7) . ?
C25 C26 1.377(9) . ?
C26 C27 1.366(8) . ?
C27 C28 1.357(7) . ?
C28 N7 1.355(6) . ?
C29 N5 1.438(6) . ?
C29 C30 1.495(7) . ?
C30 N8 1.346(7) . ?
C30 C31 1.377(7) . ?
C31 C32 1.355(9) . ?
C32 C33 1.360(10) . ?
C33 C34 1.366(9) . ?
C34 N8 1.331(7) . ?
C35 N10 1.345(6) . ?
C35 C36 1.381(7) . ?
C35 N9 1.413(6) . ?
C36 C37 1.353(8) . ?
C37 C38 1.350(9) . ?
C38 C39 1.351(8) . ?
C39 N10 1.345(7) . ?
C40 N9 1.452(6) . ?
C40 C41 1.502(7) . ?
C41 N11 1.334(6) . ?
C41 C42 1.389(7) . ?
C42 C43 1.381(8) . ?
C43 C44 1.363(8) . ?
C44 C45 1.378(8) . ?
C45 N11 1.351(7) . ?
C46 N9 1.465(6) . ?
C46 C47 1.495(7) . ?
C47 N12 1.353(6) . ?
C47 C48 1.375(7) . ?
C48 C49 1.372(8) . ?
C49 C50 1.359(8) . ?
C50 C51 1.353(8) . ?
C51 N12 1.359(6) . ?
C52 C57 1.385(8) . ?
C52 C53 1.398(7) . ?
C53 C54 1.379(7) . ?
C54 C55 1.358(9) . ?
C55 C56 1.358(8) . ?
C56 C57 1.388(8) . ?
C58 C63 1.381(8) . ?
C58 C59 1.402(8) . ?
C59 C60 1.371(7) . ?
C60 C61 1.383(8) . ?
C61 C62 1.367(9) . ?
C62 C63 1.381(8) . ?
C64 C69 1.377(7) . ?
C64 C65 1.423(7) . ?
C65 C66 1.395(9) . ?
C66 C67 1.344(9) . ?
C67 C68 1.366(8) . ?
C68 C69 1.384(7) . ?
C70 C71 1.392(7) . ?
C70 C75 1.399(8) . ?
C71 C72 1.365(9) . ?
C72 C73 1.373(11) . ?
C73 C74 1.368(10) . ?
C74 C75 1.400(8) . ?
C76 C77 1.381(7) . ?
C76 C81 1.398(7) . ?
C77 C78 1.386(7) . ?
C78 C79 1.372(8) . ?
C79 C80 1.365(8) . ?
C80 C81 1.396(7) . ?
C82 C83 1.393(7) . ?
C82 C87 1.402(7) . ?
C83 C84 1.395(8) . ?
C84 C85 1.360(9) . ?
C85 C86 1.359(9) . ?
C86 C87 1.379(7) . ?
C88 C93 1.397(6) . ?
C88 C89 1.408(6) . ?
C89 C90 1.369(7) . ?
C90 C91 1.386(8) . ?
C91 C92 1.380(7) . ?
C92 C93 1.382(7) . ?
C94 C95 1.389(6) . ?
C94 C99 1.391(7) . ?
C95 C96 1.383(7) . ?
C96 C97 1.365(8) . ?
C97 C98 1.378(8) . ?
C98 C99 1.385(7) . ?
C100 C101 1.462(13) . ?
C101 O1 1.201(10) . ?
C101 C102 1.427(13) . ?
Cu1 N8 1.979(4) . ?
Cu1 N12 1.995(4) . ?
Cu1 N11 2.007(4) . ?
Cu1 N9 2.424(5) . ?
Cu2 N4 1.952(4) . ?
Cu2 N7 1.954(4) . ?
Cu2 N3 2.051(4) . ?
Cu2 N1 2.417(5) . ?
