#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:32:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179250 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/70/4317055.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_4317055
loop_
_publ_author_name
'William T. Eckenhoff'
'Tomislav Pintauer'
_publ_section_title
;
 Structural Comparison of Copper(I) and Copper(II) Complexes with
 Tris(2-pyridylmethyl)amine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10617
_journal_page_last               10626
_journal_paper_doi               10.1021/ic1016142
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'C46 H44 Cu2 N10, 2(C28 H26 Cu N6), 4(C24 H20B), C10 H8 N2'
_chemical_formula_sum            'C208 H184 B4 Cu4 N24'
_chemical_formula_weight         3317.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.534(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3559(3)
_cell_length_b                   15.6108(4)
_cell_length_c                   57.3203(15)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.1565
_cell_measurement_theta_min      2.488
_cell_volume                     8368.8(4)
_computing_cell_refinement       'SAINT (BRuker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'ORTEP-3 for Windows (Faruggia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            118710
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         0.71
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         20226
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.8999
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboids
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.854
_refine_diff_density_min         -1.744
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         20226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0336P)²+14.8090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                16770
_reflns_number_total             20226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1016142_si_002_05.cif
_cod_data_source_block           '[Cu(TPMA)dipy][BPh4]'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4317055
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'
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
Cu2 Cu 0.67547(4) 0.16932(2) 0.194607(6) 0.03119(9) Uani 1 1 d . . .
Cu1 Cu 0.16967(5) 0.79308(3) 0.056117(7) 0.05608(15) Uani 1 1 d . . .
N8 N 0.7846(2) 0.17653(15) 0.16427(4) 0.0287(5) Uani 1 1 d . . .
N7 N 0.6051(2) 0.28327(14) 0.20854(4) 0.0300(5) Uani 1 1 d . . .
N10 N 0.7406(3) 0.07865(14) 0.21632(4) 0.0296(5) Uani 1 1 d . . .
N6 N 0.4931(2) 0.20220(16) 0.16990(4) 0.0318(5) Uani 1 1 d . . .
N9 N 0.2377(3) 0.07819(18) 0.18444(5) 0.0456(7) Uani 1 1 d . . .
N11 N 1.0042(3) -0.2239(2) 0.29959(6) 0.0618(9) Uani 1 1 d . . .
C61 C 0.3614(3) 0.06376(19) 0.17387(5) 0.0336(6) Uani 1 1 d . . .
C55 C 0.7109(3) 0.21276(19) 0.14642(5) 0.0326(6) Uani 1 1 d . . .
C48 C 0.3975(3) 0.2578(2) 0.18315(6) 0.0391(7) Uani 1 1 d . . .
H48A H 0.3313 0.2226 0.1917 0.047 Uiso 1 1 calc R . .
H48B H 0.3422 0.2934 0.1724 0.047 Uiso 1 1 calc R . .
C49 C 0.4801(3) 0.31395(18) 0.20003(5) 0.0332(6) Uani 1 1 d . . .
C53 C 0.6785(3) 0.33131(19) 0.22417(5) 0.0370(6) Uani 1 1 d . . .
H53 H 0.7652 0.3105 0.2301 0.044 Uiso 1 1 calc R . .
C59 C 0.9160(3) 0.14712(19) 0.16037(5) 0.0339(6) Uani 1 1 d . . .
H59 H 0.9676 0.1226 0.1728 0.041 Uiso 1 1 calc R . .
C54 C 0.5704(3) 0.2531(2) 0.15241(5) 0.0385(7) Uani 1 1 d . . .
H54A H 0.5877 0.3103 0.1585 0.046 Uiso 1 1 calc R . .
H54B H 0.5111 0.2584 0.1383 0.046 Uiso 1 1 calc R . .
C65 C 0.1895(4) 0.0167(2) 0.19834(6) 0.0476(8) Uani 1 1 d . . .
H65 H 0.1042 0.0264 0.2059 0.057 Uiso 1 1 calc R . .
C50 C 0.4272(4) 0.3934(2) 0.20702(6) 0.0435(8) Uani 1 1 d . . .
H50 H 0.3403 0.4135 0.2010 0.052 Uiso 1 1 calc R . .
C60 C 0.4141(3) 0.1322(2) 0.15777(5) 0.0428(7) Uani 1 1 d . . .
H60A H 0.4763 0.1061 0.1465 0.051 Uiso 1 1 calc R . .
H60B H 0.3329 0.1566 0.1492 0.051 Uiso 1 1 calc R . .
C56 C 0.7670(4) 0.2190(3) 0.12448(6) 0.0492(9) Uani 1 1 d . . .
H56 H 0.7139 0.2439 0.1123 0.059 Uiso 1 1 calc R . .
C58 C 0.9787(3) 0.1514(2) 0.13900(6) 0.0405(7) Uani 1 1 d . . .
H58 H 1.0703 0.1300 0.1370 0.049 Uiso 1 1 calc R . .
C52 C 0.6317(4) 0.4099(2) 0.23180(6) 0.0462(8) Uani 1 1 d . . .
H52 H 0.6853 0.4410 0.2428 0.055 Uiso 1 1 calc R . .
C51 C 0.5047(4) 0.4414(2) 0.22292(7) 0.0502(9) Uani 1 1 d . . .
H51 H 0.4715 0.4947 0.2276 0.060 Uiso 1 1 calc R . .
C57 C 0.9026(4) 0.1880(3) 0.12070(6) 0.0505(9) Uani 1 1 d . . .
H57 H 0.9420 0.1919 0.1060 0.061 Uiso 1 1 calc R . .
C64 C 0.2568(4) -0.0594(2) 0.20220(7) 0.0530(9) Uani 1 1 d . . .
H64 H 0.2184 -0.1004 0.2120 0.064 Uiso 1 1 calc R . .
C62 C 0.4354(4) -0.0107(3) 0.17692(9) 0.0635(11) Uani 1 1 d . . .
H62 H 0.5211 -0.0194 0.1694 0.076 Uiso 1 1 calc R . .
C63 C 0.3811(5) -0.0737(3) 0.19141(11) 0.0821(16) Uani 1 1 d . . .
H63 H 0.4299 -0.1251 0.1936 0.099 Uiso 1 1 calc R . .
C68 C 0.8653(3) -0.03951(17) 0.24828(5) 0.0262(5) Uani 1 1 d . . .
C67 C 0.8506(3) -0.05737(17) 0.22433(5) 0.0292(6) Uani 1 1 d . . .
H67 H 0.8823 -0.1095 0.2185 0.035 Uiso 1 1 calc R . .
C69 C 0.8182(3) 0.04067(17) 0.25525(5) 0.0311(6) Uani 1 1 d . . .
H69 H 0.8281 0.0570 0.2708 0.037 Uiso 1 1 calc R . .
C75 C 1.0143(4) -0.1396(3) 0.30346(7) 0.0530(9) Uani 1 1 d . . .
H75 H 1.0508 -0.1216 0.3179 0.064 Uiso 1 1 calc R . .
C70 C 0.7569(3) 0.09605(17) 0.23923(5) 0.0324(6) Uani 1 1 d . . .
H70 H 0.7248 0.1487 0.2446 0.039 Uiso 1 1 calc R . .
C66 C 0.7897(3) 0.00188(18) 0.20945(5) 0.0317(6) Uani 1 1 d . . .
H66 H 0.7819 -0.0118 0.1937 0.038 Uiso 1 1 calc R . .
C71 C 0.9205(3) -0.10280(17) 0.26549(5) 0.0280(5) Uani 1 1 d . . .
C74 C 0.9743(3) -0.0779(2) 0.28744(5) 0.0369(7) Uani 1 1 d . . .
H74 H 0.9830 -0.0202 0.2912 0.044 Uiso 1 1 calc R . .
C72 C 0.9136(3) -0.19036(18) 0.26100(6) 0.0374(7) Uani 1 1 d . . .
H72 H 0.8813 -0.2103 0.2465 0.045 Uiso 1 1 calc R . .
C73 C 0.9551(4) -0.2472(2) 0.27834(8) 0.0576(11) Uani 1 1 d . . .
H73 H 0.9486 -0.3055 0.2751 0.069 Uiso 1 1 calc R . .
C42 C 0.5228(3) 0.28520(16) 0.06363(5) 0.0261(5) Uani 1 1 d . . .
C30 C 0.3571(3) 0.16254(17) 0.08186(4) 0.0256(5) Uani 1 1 d . . .
C24 C 0.2690(3) 0.24299(16) 0.04332(4) 0.0237(5) Uani 1 1 d . . .
C36 C 0.2824(3) 0.32928(18) 0.08501(5) 0.0288(5) Uani 1 1 d . . .
C29 C 0.1779(3) 0.30415(18) 0.03315(5) 0.0308(6) Uani 1 1 d . . .
H29 H 0.1643 0.3555 0.0410 0.037 Uiso 1 1 calc R . .
C25 C 0.2832(3) 0.16768(18) 0.03014(5) 0.0315(6) Uani 1 1 d . . .
H25 H 0.3418 0.1244 0.0361 0.038 Uiso 1 1 calc R . .
C47 C 0.5996(3) 0.33786(18) 0.07940(5) 0.0327(6) Uani 1 1 d . . .
H47 H 0.5518 0.3608 0.0920 0.039 Uiso 1 1 calc R . .
C27 C 0.1242(3) 0.21735(19) -0.00063(5) 0.0316(6) Uani 1 1 d . . .
H27 H 0.0769 0.2094 -0.0149 0.038 Uiso 1 1 calc R . .
C43 C 0.6012(3) 0.25646(18) 0.04474(5) 0.0319(6) Uani 1 1 d . . .
H43 H 0.5553 0.2228 0.0334 0.038 Uiso 1 1 calc R . .
C46 C 0.7439(3) 0.3575(2) 0.07714(6) 0.0389(7) Uani 1 1 d . . .
H46 H 0.7905 0.3918 0.0882 0.047 Uiso 1 1 calc R . .
C26 C 0.2137(3) 0.15458(18) 0.00858(5) 0.0327(6) Uani 1 1 d . . .
H26 H 0.2275 0.1039 0.0004 0.039 Uiso 1 1 calc R . .
C41 C 0.2856(3) 0.41657(18) 0.07871(5) 0.0351(6) Uani 1 1 d . . .
H41 H 0.3262 0.4315 0.0646 0.042 Uiso 1 1 calc R . .
C35 C 0.2287(3) 0.11927(19) 0.08532(5) 0.0350(6) Uani 1 1 d . . .
H35 H 0.1442 0.1441 0.0797 0.042 Uiso 1 1 calc R . .
C44 C 0.7450(3) 0.2760(2) 0.04211(6) 0.0408(7) Uani 1 1 d . . .
H44 H 0.7927 0.2551 0.0293 0.049 Uiso 1 1 calc R . .
C32 C 0.4724(4) 0.0417(2) 0.10202(5) 0.0395(7) Uani 1 1 d . . .
H32 H 0.5563 0.0161 0.1076 0.047 Uiso 1 1 calc R . .
C31 C 0.4791(3) 0.12040(19) 0.09051(5) 0.0311(6) Uani 1 1 d . . .
H31 H 0.5680 0.1456 0.0885 0.037 Uiso 1 1 calc R . .
C33 C 0.3439(4) 0.00169(19) 0.10523(5) 0.0409(7) Uani 1 1 d . . .
H33 H 0.3398 -0.0507 0.1129 0.049 Uiso 1 1 calc R . .
C28 C 0.1067(3) 0.2918(2) 0.01183(5) 0.0371(7) Uani 1 1 d . . .
H28 H 0.0464 0.3344 0.0059 0.044 Uiso 1 1 calc R . .
C45 C 0.8177(3) 0.3259(2) 0.05838(6) 0.0400(7) Uani 1 1 d . . .
H45 H 0.9142 0.3380 0.0568 0.048 Uiso 1 1 calc R . .
C34 C 0.2210(4) 0.0410(2) 0.09677(5) 0.0408(7) Uani 1 1 d . . .
H34 H 0.1327 0.0150 0.0987 0.049 Uiso 1 1 calc R . .
C37 C 0.2201(3) 0.3128(2) 0.10641(5) 0.0408(7) Uani 1 1 d . . .
H37 H 0.2161 0.2565 0.1117 0.049 Uiso 1 1 calc R . .
C40 C 0.2312(4) 0.4814(2) 0.09248(6) 0.0462(8) Uani 1 1 d . . .
H40 H 0.2363 0.5381 0.0876 0.055 Uiso 1 1 calc R . .
C39 C 0.1694(4) 0.4614(3) 0.11337(7) 0.0589(10) Uani 1 1 d . . .
H39 H 0.1322 0.5042 0.1227 0.071 Uiso 1 1 calc R . .
C38 C 0.1638(5) 0.3773(3) 0.12017(7) 0.0601(10) Uani 1 1 d . . .
H38 H 0.1217 0.3631 0.1342 0.072 Uiso 1 1 calc R . .
B1 B 0.3565(3) 0.25579(18) 0.06855(5) 0.0239(6) Uani 1 1 d . . .
B2 B 0.8555(3) 0.68765(18) 0.18103(5) 0.0254(6) Uani 1 1 d . . .
N2 N 0.1099(3) 0.67160(17) 0.04628(4) 0.0342(5) Uani 1 1 d . . .
N3 N 0.2678(3) 0.77177(16) 0.08869(4) 0.0336(5) Uani 1 1 d . . .
N1 N -0.0244(3) 0.76943(15) 0.07979(5) 0.0372(6) Uani 1 1 d . . .
N4 N -0.0074(3) 0.91336(18) 0.04993(7) 0.0618(10) Uani 1 1 d . . .
N5 N 0.2995(2) 0.85921(14) 0.03567(4) 0.0278(5) Uani 1 1 d . . .
C2 C 0.0031(3) 0.63388(17) 0.05758(5) 0.0277(5) Uani 1 1 d . . .
C1 C -0.0487(3) 0.67673(18) 0.07945(5) 0.0358(6) Uani 1 1 d . . .
H1A H -0.1503 0.6659 0.0808 0.043 Uiso 1 1 calc R . .
H1B H -0.0002 0.6513 0.0929 0.043 Uiso 1 1 calc R . .
C14 C -0.1162(3) 0.90587(19) 0.06399(5) 0.0339(6) Uani 1 1 d . . .
C13 C -0.1522(3) 0.8162(2) 0.07177(6) 0.0427(7) Uani 1 1 d . . .
H13A H -0.2195 0.8191 0.0843 0.051 Uiso 1 1 calc R . .
H13B H -0.1977 0.7855 0.0589 0.051 Uiso 1 1 calc R . .
C8 C 0.1812(3) 0.76833(17) 0.10700(5) 0.0295(6) Uani 1 1 d . . .
C17 C -0.0528(3) 1.0645(2) 0.04721(6) 0.0401(7) Uani 1 1 d . . .
H17 H -0.0301 1.1171 0.0407 0.048 Uiso 1 1 calc R . .
C3 C -0.0503(3) 0.55453(18) 0.05114(5) 0.0356(6) Uani 1 1 d . . .
H3 H -0.1272 0.5310 0.0588 0.043 Uiso 1 1 calc R . .
C6 C 0.1696(3) 0.6273(3) 0.02900(5) 0.0446(8) Uani 1 1 d . . .
H6 H 0.2448 0.6524 0.0212 0.053 Uiso 1 1 calc R . .
C9 C 0.2281(4) 0.7371(2) 0.12848(5) 0.0458(8) Uani 1 1 d . . .
H9 H 0.1668 0.7353 0.1410 0.055 Uiso 1 1 calc R . .
C7 C 0.0306(3) 0.7995(2) 0.10259(5) 0.0373(7) Uani 1 1 d . . .
H7A H -0.0302 0.7785 0.1148 0.045 Uiso 1 1 calc R . .
H7B H 0.0290 0.8616 0.1030 0.045 Uiso 1 1 calc R . .
C5 C 0.1258(4) 0.5470(2) 0.02223(6) 0.0505(9) Uani 1 1 d . . .
H5 H 0.1723 0.5178 0.0105 0.061 Uiso 1 1 calc R . .
C15 C -0.1942(4) 0.9759(2) 0.07075(5) 0.0408(7) Uani 1 1 d . . .
H15 H -0.2687 0.9691 0.0810 0.049 Uiso 1 1 calc R . .
C12 C 0.4018(3) 0.7436(2) 0.09158(6) 0.0441(8) Uani 1 1 d . . .
H12 H 0.4618 0.7459 0.0789 0.053 Uiso 1 1 calc R . .
C16 C -0.1621(4) 1.0565(2) 0.06232(6) 0.0444(8) Uani 1 1 d . . .
H16 H -0.2139 1.1042 0.0669 0.053 Uiso 1 1 calc R . .
C11 C 0.4555(4) 0.7113(3) 0.11236(7) 0.0546(9) Uani 1 1 d . . .
H11 H 0.5493 0.6918 0.1137 0.065 Uiso 1 1 calc R . .
C4 C 0.0117(4) 0.5108(2) 0.03317(6) 0.0448(8) Uani 1 1 d . . .
H4 H -0.0232 0.4576 0.0285 0.054 Uiso 1 1 calc R . .
C10 C 0.3671(4) 0.7087(3) 0.13103(7) 0.0613(11) Uani 1 1 d . . .
H10 H 0.4008 0.6879 0.1453 0.074 Uiso 1 1 calc R . .
C18 C 0.0223(4) 0.9918(2) 0.04205(8) 0.0610(11) Uani 1 1 d . . .
H18 H 0.0998 0.9975 0.0323 0.073 Uiso 1 1 calc R . .
C21 C 0.4589(3) 0.97017(15) 0.00746(4) 0.0228(5) Uani 1 1 d . . .
C20 C 0.3497(3) 0.91957(18) -0.00175(5) 0.0314(6) Uani 1 1 d . . .
H20 H 0.3272 0.9214 -0.0176 0.038 Uiso 1 1 calc R . .
C22 C 0.4854(3) 0.9632(2) 0.03126(5) 0.0388(7) Uani 1 1 d . . .
H22 H 0.5574 0.9957 0.0384 0.047 Uiso 1 1 calc R . .
C23 C 0.4048(3) 0.9079(2) 0.04443(5) 0.0394(7) Uani 1 1 d . . .
H23 H 0.4253 0.9045 0.0604 0.047 Uiso 1 1 calc R . .
C19 C 0.2741(3) 0.86620(19) 0.01280(5) 0.0347(6) Uani 1 1 d . . .
H19 H 0.2009 0.8332 0.0062 0.042 Uiso 1 1 calc R . .
C102 C 0.5186(3) 0.53112(19) 0.00943(5) 0.0337(6) Uani 1 1 d . . .
C103 C 0.5405(4) 0.6175(2) 0.00490(6) 0.0455(8) Uani 1 1 d . . .
H103 H 0.5339 0.6379 -0.0103 0.055 Uiso 1 1 calc R . .
N12 N 0.5833(3) 0.6499(2) 0.04546(5) 0.0504(7) Uani 1 1 d . . .
C104 C 0.5724(4) 0.6732(2) 0.02317(7) 0.0524(9) Uani 1 1 d . . .
H104 H 0.5871 0.7306 0.0196 0.063 Uiso 1 1 calc R . .
C100 C 0.5627(4) 0.5671(3) 0.04957(6) 0.0536(9) Uani 1 1 d . . .
H100 H 0.5692 0.5487 0.0650 0.064 Uiso 1 1 calc R . .
C101 C 0.5326(4) 0.5067(2) 0.03278(6) 0.0450(8) Uani 1 1 d . . .
H101 H 0.5216 0.4496 0.0370 0.054 Uiso 1 1 calc R . .
C94 C 1.0245(3) 0.66590(17) 0.18677(5) 0.0271(5) Uani 1 1 d . . .
C76 C 0.8436(3) 0.77971(17) 0.16669(5) 0.0276(5) Uani 1 1 d . . .
C99 C 1.1030(3) 0.71516(18) 0.20318(5) 0.0317(6) Uani 1 1 d . . .
H99 H 1.0546 0.7559 0.2118 0.038 Uiso 1 1 calc R . .
C81 C 0.9513(3) 0.84148(16) 0.16573(5) 0.0271(5) Uani 1 1 d . . .
H81 H 1.0375 0.8313 0.1737 0.032 Uiso 1 1 calc R . .
C88 C 0.7807(3) 0.61371(17) 0.16434(5) 0.0286(5) Uani 1 1 d . . .
C80 C 0.9348(3) 0.91816(17) 0.15325(5) 0.0319(6) Uani 1 1 d . . .
H80 H 1.0096 0.9574 0.1530 0.038 Uiso 1 1 calc R . .
C83 C 0.6699(3) 0.7571(2) 0.21070(5) 0.0357(6) Uani 1 1 d . . .
H83 H 0.6527 0.8004 0.1998 0.043 Uiso 1 1 calc R . .
C82 C 0.7705(3) 0.69404(17) 0.20572(5) 0.0274(5) Uani 1 1 d . . .
C95 C 1.1041(3) 0.60325(19) 0.17553(5) 0.0347(6) Uani 1 1 d . . .
H95 H 1.0571 0.5672 0.1649 0.042 Uiso 1 1 calc R . .
C86 C 0.7134(4) 0.6306(2) 0.24350(6) 0.0454(8) Uani 1 1 d . . .
H86 H 0.7283 0.5871 0.2544 0.054 Uiso 1 1 calc R . .
C87 C 0.7906(3) 0.63136(18) 0.22317(5) 0.0364(7) Uani 1 1 d . . .
H87 H 0.8584 0.5888 0.2210 0.044 Uiso 1 1 calc R . .
C93 C 0.6753(3) 0.55700(18) 0.17158(5) 0.0352(6) Uani 1 1 d . . .
H93 H 0.6478 0.5589 0.1870 0.042 Uiso 1 1 calc R . .
C98 C 1.2503(3) 0.7058(2) 0.20718(6) 0.0389(7) Uani 1 1 d . . .
H98 H 1.2980 0.7410 0.2179 0.047 Uiso 1 1 calc R . .
C79 C 0.8086(3) 0.93589(18) 0.14132(5) 0.0371(7) Uani 1 1 d . . .
H79 H 0.7968 0.9870 0.1332 0.045 Uiso 1 1 calc R . .
C85 C 0.6147(3) 0.6938(3) 0.24760(6) 0.0500(10) Uani 1 1 d . . .
H85 H 0.5626 0.6935 0.2612 0.060 Uiso 1 1 calc R . .
C77 C 0.7177(3) 0.80027(19) 0.15414(6) 0.0384(7) Uani 1 1 d . . .
H77 H 0.6425 0.7613 0.1541 0.046 Uiso 1 1 calc R . .
C96 C 1.2510(4) 0.5922(2) 0.17948(6) 0.0467(9) Uani 1 1 d . . .
H96 H 1.2994 0.5496 0.1715 0.056 Uiso 1 1 calc R . .
C89 C 0.8179(4) 0.60519(19) 0.14096(5) 0.0401(7) Uani 1 1 d . . .
H89 H 0.8869 0.6418 0.1352 0.048 Uiso 1 1 calc R . .
C78 C 0.7001(4) 0.8760(2) 0.14174(6) 0.0441(8) Uani 1 1 d . . .
H78 H 0.6144 0.8866 0.1336 0.053 Uiso 1 1 calc R . .
C97 C 1.3247(3) 0.6445(2) 0.19518(6) 0.0458(8) Uani 1 1 d . . .
H97 H 1.4228 0.6383 0.1976 0.055 Uiso 1 1 calc R . .
C84 C 0.5943(3) 0.7576(3) 0.23128(6) 0.0482(9) Uani 1 1 d . . .
H84 H 0.5295 0.8013 0.2340 0.058 Uiso 1 1 calc R . .
C92 C 0.6095(4) 0.4977(2) 0.15667(6) 0.0466(8) Uani 1 1 d . . .
H92 H 0.5376 0.4625 0.1621 0.056 Uiso 1 1 calc R . .
C90 C 0.7568(4) 0.5448(2) 0.12609(6) 0.0507(9) Uani 1 1 d . . .
H90 H 0.7873 0.5403 0.1108 0.061 Uiso 1 1 calc R . .
C91 C 0.6505(4) 0.4911(2) 0.13385(6) 0.0546(10) Uani 1 1 d . . .
H91 H 0.6075 0.4513 0.1238 0.066 Uiso 1 1 calc R . .
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'
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
N10 Cu2 N8 115.09(9) . . ?
N10 Cu2 N7 118.09(9) . . ?
N8 Cu2 N7 116.98(9) . . ?
N10 Cu2 N6 141.14(9) . . ?
N8 Cu2 N6 80.75(9) . . ?
N7 Cu2 N6 78.60(9) . . ?
N5 Cu1 N2 118.82(9) . . ?
N5 Cu1 N3 110.33(9) . . ?
N2 Cu1 N3 102.06(9) . . ?
N5 Cu1 N1 157.08(9) . . ?
N2 Cu1 N1 78.59(9) . . ?
N3 Cu1 N1 77.53(9) . . ?
C59 N8 C55 118.2(2) . . ?
C59 N8 Cu2 127.30(19) . . ?
C55 N8 Cu2 114.44(19) . . ?
C49 N7 C53 117.9(3) . . ?
C49 N7 Cu2 116.8(2) . . ?
C53 N7 Cu2 125.2(2) . . ?
C70 N10 C66 115.7(2) . . ?
C70 N10 Cu2 119.77(18) . . ?
C66 N10 Cu2 123.86(19) . . ?
C48 N6 C60 112.0(2) . . ?
C48 N6 C54 110.3(2) . . ?
C60 N6 C54 108.9(2) . . ?
C48 N6 Cu2 105.71(17) . . ?
C60 N6 Cu2 119.20(19) . . ?
C54 N6 Cu2 99.92(16) . . ?
C65 N9 C61 117.3(3) . . ?
C75 N11 C73 116.0(3) . . ?
N9 C61 C62 121.9(3) . . ?
N9 C61 C60 117.4(3) . . ?
C62 C61 C60 120.7(3) . . ?
N8 C55 C56 121.6(3) . . ?
N8 C55 C54 115.8(2) . . ?
C56 C55 C54 122.3(3) . . ?
N6 C48 C49 111.5(2) . . ?
N6 C48 H48A 109.3 . . ?
C49 C48 H48A 109.3 . . ?
N6 C48 H48B 109.3 . . ?
C49 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
N7 C49 C50 121.6(3) . . ?
N7 C49 C48 117.0(2) . . ?
C50 C49 C48 121.4(3) . . ?
N7 C53 C52 123.2(3) . . ?
N7 C53 H53 118.4 . . ?
C52 C53 H53 118.4 . . ?
N8 C59 C58 123.3(3) . . ?
N8 C59 H59 118.4 . . ?
C58 C59 H59 118.4 . . ?
N6 C54 C55 112.0(2) . . ?
N6 C54 H54A 109.2 . . ?
C55 C54 H54A 109.2 . . ?
N6 C54 H54B 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
N9 C65 C64 124.3(3) . . ?
N9 C65 H65 117.9 . . ?
C64 C65 H65 117.9 . . ?
C51 C50 C49 119.3(3) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
N6 C60 C61 113.8(2) . . ?
N6 C60 H60A 108.8 . . ?
C61 C60 H60A 108.8 . . ?
N6 C60 H60B 108.8 . . ?
C61 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
C55 C56 C57 119.5(3) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C59 C58 C57 118.4(3) . . ?
C59 C58 H58 120.8 . . ?
C57 C58 H58 120.8 . . ?
C51 C52 C53 118.8(3) . . ?
C51 C52 H52 120.6 . . ?
C53 C52 H52 120.6 . . ?
C52 C51 C50 119.2(3) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C58 C57 C56 119.0(3) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
C63 C64 C65 118.1(4) . . ?
C63 C64 H64 120.9 . . ?
C65 C64 H64 120.9 . . ?
C61 C62 C63 119.2(4) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C64 C63 C62 119.3(4) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C69 C68 C67 115.9(2) . . ?
C69 C68 C71 121.2(2) . . ?
C67 C68 C71 122.8(2) . . ?
C66 C67 C68 120.1(2) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C70 C69 C68 120.3(3) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
N11 C75 C74 124.2(4) . . ?
N11 C75 H75 117.9 . . ?
C74 C75 H75 117.9 . . ?
N10 C70 C69 124.0(2) . . ?
N10 C70 H70 118.0 . . ?
C69 C70 H70 118.0 . . ?
N10 C66 C67 123.9(3) . . ?
N10 C66 H66 118.0 . . ?
C67 C66 H66 118.0 . . ?
C72 C71 C74 116.9(3) . . ?
C72 C71 C68 121.2(3) . . ?
C74 C71 C68 121.7(3) . . ?
C75 C74 C71 119.4(3) . . ?
C75 C74 H74 120.3 . . ?
C71 C74 H74 120.3 . . ?
C73 C72 C71 119.2(3) . . ?
C73 C72 H72 120.4 . . ?
C71 C72 H72 120.4 . . ?
N11 C73 C72 124.2(3) . . ?
N11 C73 H73 117.9 . . ?
C72 C73 H73 117.9 . . ?
C43 C42 C47 114.6(2) . . ?
C43 C42 B1 124.0(2) . . ?
C47 C42 B1 121.3(2) . . ?
C31 C30 C35 114.8(2) . . ?
C31 C30 B1 125.1(2) . . ?
C35 C30 B1 120.1(2) . . ?
C29 C24 C25 114.4(2) . . ?
C29 C24 B1 124.4(2) . . ?
C25 C24 B1 121.3(2) . . ?
C37 C36 C41 114.6(3) . . ?
C37 C36 B1 124.4(3) . . ?
C41 C36 B1 120.9(2) . . ?
C28 C29 C24 123.0(3) . . ?
C28 C29 H29 118.5 . . ?
C24 C29 H29 118.5 . . ?
C26 C25 C24 123.4(3) . . ?
C26 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C46 C47 C42 123.3(3) . . ?
C46 C47 H47 118.4 . . ?
C42 C47 H47 118.4 . . ?
C28 C27 C26 118.6(3) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C44 C43 C42 122.9(3) . . ?
C44 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
C45 C46 C47 119.9(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C40 C41 C36 123.2(3) . . ?
C40 C41 H41 118.4 . . ?
C36 C41 H41 118.4 . . ?
C34 C35 C30 123.2(3) . . ?
C34 C35 H35 118.4 . . ?
C30 C35 H35 118.4 . . ?
C45 C44 C43 120.7(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C31 C30 122.4(3) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C32 C33 C34 118.4(3) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
C27 C28 C29 120.8(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C44 C45 C46 118.6(3) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C38 C37 C36 122.5(3) . . ?
C38 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C39 C40 C41 119.8(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C38 C39 C40 118.9(3) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C39 C38 C37 120.9(4) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C30 B1 C36 110.3(2) . . ?
C30 B1 C42 109.5(2) . . ?
C36 B1 C42 108.5(2) . . ?
C30 B1 C24 107.1(2) . . ?
C36 B1 C24 112.2(2) . . ?
C42 B1 C24 109.3(2) . . ?
C94 B2 C88 111.4(2) . . ?
C94 B2 C82 109.0(2) . . ?
C88 B2 C82 109.6(2) . . ?
C94 B2 C76 109.3(2) . . ?
C88 B2 C76 107.4(2) . . ?
C82 B2 C76 110.3(2) . . ?
C2 N2 C6 117.4(3) . . ?
C2 N2 Cu1 118.3(2) . . ?
C6 N2 Cu1 124.3(2) . . ?
C12 N3 C8 118.3(3) . . ?
C12 N3 Cu1 123.6(2) . . ?
C8 N3 Cu1 116.43(19) . . ?
C13 N1 C1 111.3(2) . . ?
C13 N1 C7 112.6(2) . . ?
C1 N1 C7 112.2(2) . . ?
C13 N1 Cu1 112.4(2) . . ?
C1 N1 Cu1 105.82(18) . . ?
C7 N1 Cu1 102.02(18) . . ?
C14 N4 C18 117.3(3) . . ?
C23 N5 C19 115.9(2) . . ?
C23 N5 Cu1 121.93(19) . . ?
C19 N5 Cu1 121.64(19) . . ?
N2 C2 C3 122.2(3) . . ?
N2 C2 C1 117.8(2) . . ?
C3 C2 C1 119.8(3) . . ?
N1 C1 C2 113.3(2) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
N4 C14 C15 121.7(3) . . ?
N4 C14 C13 116.4(3) . . ?
C15 C14 C13 121.9(3) . . ?
N1 C13 C14 111.6(2) . . ?
N1 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N1 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N3 C8 C9 121.7(3) . . ?
N3 C8 C7 115.9(2) . . ?
C9 C8 C7 122.4(3) . . ?
C16 C17 C18 117.4(3) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 H17 121.3 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
N2 C6 C5 123.5(3) . . ?
N2 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N1 C7 C8 110.5(2) . . ?
N1 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N3 C12 C11 123.2(3) . . ?
N3 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C10 C11 C12 118.2(3) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N4 C18 C17 124.9(3) . . ?
N4 C18 H18 117.5 . . ?
C17 C18 H18 117.5 . . ?
C22 C21 C20 116.2(2) . . ?
C22 C21 C21 122.2(3) . 3_675 ?
C20 C21 C21 121.6(3) . 3_675 ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N5 C23 C22 124.0(3) . . ?
N5 C23 H23 118.0 . . ?
C22 C23 H23 118.0 . . ?
N5 C19 C20 124.1(3) . . ?
N5 C19 H19 117.9 . . ?
C20 C19 H19 117.9 . . ?
C103 C102 C101 115.7(3) . . ?
C103 C102 C102 122.1(3) . 3_665 ?
C101 C102 C102 122.2(3) . 3_665 ?
C104 C103 C102 119.8(3) . . ?
C104 C103 H103 120.1 . . ?
C102 C103 H103 120.1 . . ?
C100 N12 C104 115.3(3) . . ?
N12 C104 C103 124.3(3) . . ?
N12 C104 H104 117.8 . . ?
C103 C104 H104 117.8 . . ?
N12 C100 C101 124.9(3) . . ?
N12 C100 H100 117.5 . . ?
C101 C100 H100 117.5 . . ?
C100 C101 C102 119.9(3) . . ?
C100 C101 H101 120.1 . . ?
C102 C101 H101 120.1 . . ?
C95 C94 C99 114.6(3) . . ?
C95 C94 B2 125.1(3) . . ?
C99 C94 B2 120.2(2) . . ?
C81 C76 C77 114.8(2) . . ?
C81 C76 B2 125.4(2) . . ?
C77 C76 B2 119.8(2) . . ?
C98 C99 C94 123.1(3) . . ?
C98 C99 H99 118.4 . . ?
C94 C99 H99 118.4 . . ?
C76 C81 C80 122.7(3) . . ?
C76 C81 H81 118.7 . . ?
C80 C81 H81 118.7 . . ?
C93 C88 C89 114.8(3) . . ?
C93 C88 B2 124.4(2) . . ?
C89 C88 B2 120.7(2) . . ?
C79 C80 C81 120.5(3) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
C84 C83 C82 122.5(3) . . ?
C84 C83 H83 118.7 . . ?
C82 C83 H83 118.7 . . ?
C83 C82 C87 115.0(3) . . ?
C83 C82 B2 124.2(3) . . ?
C87 C82 B2 120.7(2) . . ?
C94 C95 C96 123.1(3) . . ?
C94 C95 H95 118.5 . . ?
C96 C95 H95 118.5 . . ?
C85 C86 C87 120.3(3) . . ?
C85 C86 H86 119.9 . . ?
C87 C86 H86 119.9 . . ?
C86 C87 C82 122.7(3) . . ?
C86 C87 H87 118.7 . . ?
C82 C87 H87 118.7 . . ?
C92 C93 C88 122.9(3) . . ?
C92 C93 H93 118.6 . . ?
C88 C93 H93 118.6 . . ?
C97 C98 C99 119.9(3) . . ?
C97 C98 H98 120.0 . . ?
C99 C98 H98 120.0 . . ?
C80 C79 C78 118.5(3) . . ?
C80 C79 H79 120.8 . . ?
C78 C79 H79 120.8 . . ?
C84 C85 C86 119.0(3) . . ?
C84 C85 H85 120.5 . . ?
C86 C85 H85 120.5 . . ?
C78 C77 C76 123.0(3) . . ?
C78 C77 H77 118.5 . . ?
C76 C77 H77 118.5 . . ?
C97 C96 C95 120.1(3) . . ?
C97 C96 H96 119.9 . . ?
C95 C96 H96 119.9 . . ?
C90 C89 C88 123.0(3) . . ?
C90 C89 H89 118.5 . . ?
C88 C89 H89 118.5 . . ?
C79 C78 C77 120.6(3) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C98 C97 C96 119.0(3) . . ?
C98 C97 H97 120.5 . . ?
C96 C97 H97 120.5 . . ?
C85 C84 C83 120.6(3) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
C91 C92 C93 120.3(3) . . ?
C91 C92 H92 119.9 . . ?
C93 C92 H92 119.9 . . ?
C91 C90 C89 120.2(3) . . ?
C91 C90 H90 119.9 . . ?
C89 C90 H90 119.9 . . ?
C92 C91 C90 118.7(3) . . ?
C92 C91 H91 120.6 . . ?
C90 C91 H91 120.6 . . ?
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
Cu2 N10 1.970(2) . ?
Cu2 N8 2.043(2) . ?
Cu2 N7 2.065(2) . ?
Cu2 N6 2.248(2) . ?
Cu1 N5 1.998(2) . ?
Cu1 N2 2.052(3) . ?
Cu1 N3 2.085(2) . ?
Cu1 N1 2.325(3) . ?
N8 C59 1.337(4) . ?
N8 C55 1.343(3) . ?
N7 C49 1.343(4) . ?
N7 C53 1.343(4) . ?
N10 C70 1.346(3) . ?
N10 C66 1.346(3) . ?
N6 C48 1.471(4) . ?
N6 C60 1.481(4) . ?
N6 C54 1.483(4) . ?
N9 C65 1.334(4) . ?
N9 C61 1.339(4) . ?
N11 C75 1.337(5) . ?
N11 C73 1.341(5) . ?
C61 C62 1.362(5) . ?
C61 C60 1.504(4) . ?
C55 C56 1.379(4) . ?
C55 C54 1.506(4) . ?
C48 C49 1.504(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.399(4) . ?
C53 C52 1.378(4) . ?
C53 H53 0.9300 . ?
C59 C58 1.374(4) . ?
C59 H59 0.9300 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C65 C64 1.359(5) . ?
C65 H65 0.9300 . ?
C50 C51 1.372(5) . ?
C50 H50 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C56 C57 1.381(5) . ?
C56 H56 0.9300 . ?
C58 C57 1.377(5) . ?
C58 H58 0.9300 . ?
C52 C51 1.371(5) . ?
C52 H52 0.9300 . ?
C51 H51 0.9300 . ?
C57 H57 0.9300 . ?
C64 C63 1.350(6) . ?
C64 H64 0.9300 . ?
C62 C63 1.392(6) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C68 C69 1.389(4) . ?
C68 C67 1.404(4) . ?
C68 C71 1.480(4) . ?
C67 C66 1.372(4) . ?
C67 H67 0.9300 . ?
C69 C70 1.375(4) . ?
C69 H69 0.9300 . ?
C75 C74 1.376(4) . ?
C75 H75 0.9300 . ?
C70 H70 0.9300 . ?
C66 H66 0.9300 . ?
C71 C72 1.392(4) . ?
C71 C74 1.398(4) . ?
C74 H74 0.9300 . ?
C72 C73 1.381(4) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C42 C43 1.398(4) . ?
C42 C47 1.405(4) . ?
C42 B1 1.653(4) . ?
C30 C31 1.397(4) . ?
C30 C35 1.397(4) . ?
C30 B1 1.643(4) . ?
C24 C29 1.397(4) . ?
C24 C25 1.406(4) . ?
C24 B1 1.655(4) . ?
C36 C37 1.396(4) . ?
C36 C41 1.410(4) . ?
C36 B1 1.650(4) . ?
C29 C28 1.390(4) . ?
C29 H29 0.9300 . ?
C25 C26 1.396(4) . ?
C25 H25 0.9300 . ?
C47 C46 1.394(4) . ?
C47 H47 0.9300 . ?
C27 C28 1.377(4) . ?
C27 C26 1.385(4) . ?
C27 H27 0.9300 . ?
C43 C44 1.391(4) . ?
C43 H43 0.9300 . ?
C46 C45 1.384(5) . ?
C46 H46 0.9300 . ?
C26 H26 0.9300 . ?
C41 C40 1.389(4) . ?
C41 H41 0.9300 . ?
C35 C34 1.390(4) . ?
C35 H35 0.9300 . ?
C44 C45 1.380(5) . ?
C44 H44 0.9300 . ?
C32 C33 1.372(5) . ?
C32 C31 1.396(4) . ?
C32 H32 0.9300 . ?
C31 H31 0.9300 . ?
C33 C34 1.380(5) . ?
C33 H33 0.9300 . ?
C28 H28 0.9300 . ?
C45 H45 0.9300 . ?
C34 H34 0.9300 . ?
C37 C38 1.392(5) . ?
C37 H37 0.9300 . ?
C40 C39 1.379(5) . ?
C40 H40 0.9300 . ?
C39 C38 1.371(6) . ?
C39 H39 0.9300 . ?
C38 H38 0.9300 . ?
B2 C94 1.642(4) . ?
B2 C88 1.643(4) . ?
B2 C82 1.644(4) . ?
B2 C76 1.658(4) . ?
N2 C2 1.341(3) . ?
N2 C6 1.342(4) . ?
N3 C12 1.334(4) . ?
N3 C8 1.344(3) . ?
N1 C13 1.465(4) . ?
N1 C1 1.465(4) . ?
N1 C7 1.469(4) . ?
N4 C14 1.320(4) . ?
N4 C18 1.338(5) . ?
N5 C23 1.331(4) . ?
N5 C19 1.331(3) . ?
C2 C3 1.382(4) . ?
C2 C1 1.512(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C14 C15 1.376(4) . ?
C14 C13 1.510(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C8 C9 1.385(4) . ?
C8 C7 1.505(4) . ?
C17 C16 1.364(5) . ?
C17 C18 1.370(5) . ?
C17 H17 0.9300 . ?
C3 C4 1.376(4) . ?
C3 H3 0.9300 . ?
C6 C5 1.371(5) . ?
C6 H6 0.9300 . ?
C9 C10 1.378(5) . ?
C9 H9 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C5 C4 1.374(5) . ?
C5 H5 0.9300 . ?
C15 C16 1.384(5) . ?
C15 H15 0.9300 . ?
C12 C11 1.376(5) . ?
C12 H12 0.9300 . ?
C16 H16 0.9300 . ?
C11 C10 1.370(6) . ?
C11 H11 0.9300 . ?
C4 H4 0.9300 . ?
C10 H10 0.9300 . ?
C18 H18 0.9300 . ?
C21 C22 1.385(4) . ?
C21 C20 1.385(4) . ?
C21 C21 1.491(5) 3_675 ?
C20 C19 1.386(4) . ?
C20 H20 0.9300 . ?
C22 C23 1.384(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C19 H19 0.9300 . ?
C102 C103 1.390(4) . ?
C102 C101 1.394(4) . ?
C102 C102 1.487(6) 3_665 ?
C103 C104 1.387(5) . ?
C103 H103 0.9300 . ?
N12 C100 1.329(5) . ?
N12 C104 1.330(5) . ?
C104 H104 0.9300 . ?
C100 C101 1.371(5) . ?
C100 H100 0.9300 . ?
C101 H101 0.9300 . ?
C94 C95 1.397(4) . ?
C94 C99 1.407(4) . ?
C76 C81 1.397(4) . ?
C76 C77 1.401(4) . ?
C99 C98 1.398(4) . ?
C99 H99 0.9300 . ?
C81 C80 1.401(4) . ?
C81 H81 0.9300 . ?
C88 C93 1.396(4) . ?
C88 C89 1.400(4) . ?
C80 C79 1.376(4) . ?
C80 H80 0.9300 . ?
C83 C84 1.392(4) . ?
C83 C82 1.397(4) . ?
C83 H83 0.9300 . ?
C82 C87 1.408(4) . ?
C95 C96 1.398(4) . ?
C95 H95 0.9300 . ?
C86 C85 1.376(5) . ?
C86 C87 1.388(4) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C93 C92 1.392(4) . ?
C93 H93 0.9300 . ?
C98 C97 1.378(5) . ?
C98 H98 0.9300 . ?
C79 C78 1.381(5) . ?
C79 H79 0.9300 . ?
C85 C84 1.375(6) . ?
C85 H85 0.9300 . ?
C77 C78 1.387(4) . ?
C77 H77 0.9300 . ?
C96 C97 1.385(5) . ?
C96 H96 0.9300 . ?
C89 C90 1.384(4) . ?
C89 H89 0.9300 . ?
C78 H78 0.9300 . ?
C97 H97 0.9300 . ?
C84 H84 0.9300 . ?
C92 C91 1.377(5) . ?
C92 H92 0.9300 . ?
C90 C91 1.383(5) . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
