#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/13/4321325.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_4321325
loop_
_publ_author_name
'Bernice M. T. Lam'
'Jason A. Halfen'
'Victor G. Young,'
'John R. Hagadorn'
'Patrick L. Holland'
'Agustí Lledós'
'Lourdes Cucurull-Sánchez'
'Juan J. Novoa'
'Santiago Alvarez'
'William B. Tolman'
_publ_section_title
;
 Ligand Macrocycle Structural Effects on Copper-Dioxygen Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4059
_journal_page_last               4072
_journal_paper_doi               10.1021/ic000248p
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'B. Lam / Prof. W. Tolman'
_chemical_formula_sum            'C91 H90 B2 Cl4 Cu2 D42 N6 O5'
_chemical_formula_weight         1722.87
_chemical_name_common            98038cc
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.728(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4665(3)
_cell_length_b                   11.7064(2)
_cell_length_c                   27.8227(6)
_cell_measurement_temperature    148(2)
_cell_volume                     4556.98(16)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      148(2)
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            21514
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'Purple-brown, translucent'
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.961
_refine_ls_goodness_of_fit_obs   1.156
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         10335
_refine_ls_number_restraints     771
_refine_ls_restrained_S_all      0.973
_refine_ls_restrained_S_obs      1.146
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_obs          0.0524
_refine_ls_shift/esd_max         -0.045
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0621P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1321
_refine_ls_wR_factor_obs         0.1197
_reflns_number_observed          6208
_reflns_number_total             10337
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000248p_5.cif
_cod_data_source_block           98038cc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4557.0(2)
_cod_original_formula_sum        'C91 H90 D42 B2 Cl4 Cu2 N6 O5'
_cod_database_code               4321325
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.10869(7) 0.20963(14) 0.43150(3) 0.0579(5) Uani 1 d . .
O1 O -0.0117(7) 0.2164(10) 0.3799(3) 0.106(4) Uani 1 d . .
N1 N 0.0865(6) 0.3184(6) 0.4878(3) 0.059(3) Uani 1 d D .
C1 C 0.0296(6) 0.2375(7) 0.5127(3) 0.049(3) Uani 1 d DU .
H1A H 0.0187(6) 0.2749(7) 0.5427(3) 0.059 Uiso 1 calc R .
H1B H -0.0336(6) 0.2228(7) 0.4896(3) 0.059 Uiso 1 calc R .
C2 C 0.0799(7) 0.1251(7) 0.5274(3) 0.055(3) Uani 1 d DU .
H2A H 0.0392(7) 0.0748(7) 0.5420(3) 0.066 Uiso 1 calc R .
H2B H 0.1404(7) 0.1385(7) 0.5529(3) 0.066 Uiso 1 calc R .
N2 N 0.1012(5) 0.0663(5) 0.4826(3) 0.047(2) Uani 1 d DU .
C3 C 0.1969(7) 0.0205(8) 0.4926(4) 0.069(4) Uani 1 d D .
H3A H 0.1923(7) -0.0638(8) 0.4934(4) 0.082 Uiso 1 calc R .
H3B H 0.2321(7) 0.0457(8) 0.5262(4) 0.082 Uiso 1 calc R .
C4 C 0.2556(9) 0.0513(6) 0.4573(4) 0.080(4) Uani 1 d D .
H4A H 0.2310(9) 0.0113(6) 0.4252(4) 0.096 Uiso 1 calc R .
H4B H 0.3229(9) 0.0282(6) 0.4712(4) 0.096 Uiso 1 calc R .
N3 N 0.2491(6) 0.1830(6) 0.4492(3) 0.054(3) Uani 1 d D .
C5 C 0.3050(7) 0.2435(8) 0.4945(3) 0.056(3) Uani 1 d D .
H5A H 0.3085(7) 0.1944(8) 0.5239(3) 0.067 Uiso 1 calc R .
H5B H 0.3711(7) 0.2555(8) 0.4915(3) 0.067 Uiso 1 calc R .
C6 C 0.2634(6) 0.3563(8) 0.5028(4) 0.050(3) Uani 1 d D .
H6A H 0.2446(6) 0.3968(8) 0.4706(4) 0.061 Uiso 1 calc R .
H6B H 0.3142(6) 0.4021(8) 0.5251(4) 0.061 Uiso 1 calc R .
C7 C 0.1787(4) 0.3532(7) 0.5246(2) 0.027(2) Uani 1 d D .
H7A H 0.1701(4) 0.4299(7) 0.5378(2) 0.033 Uiso 1 calc R .
H7B H 0.1919(4) 0.2990(7) 0.5528(2) 0.033 Uiso 1 calc R .
C8 C 0.0273(6) 0.4193(7) 0.4666(3) 0.046(3) Uani 1 d D .
H8A H -0.0290(6) 0.3857(7) 0.4421(3) 0.055 Uiso 1 calc R .
C9 C 0.0735(7) 0.4923(7) 0.4361(4) 0.064(4) Uani 1 d D .
H9A H 0.1002(7) 0.4442(7) 0.4141(4) 0.096 Uiso 1 calc R .
H9B H 0.1248(7) 0.5368(7) 0.4578(4) 0.096 Uiso 1 calc R .
H9C H 0.0260(7) 0.5444(7) 0.4160(4) 0.096 Uiso 1 calc R .
C10 C -0.0172(7) 0.4885(9) 0.5025(4) 0.089(5) Uani 1 d D .
H10A H -0.0476(7) 0.4365(9) 0.5215(4) 0.134 Uiso 1 d R .
H10B H -0.0653(7) 0.5407(9) 0.4830(4) 0.134 Uiso 1 d R .
H10C H 0.0328(7) 0.5325(9) 0.5254(4) 0.134 Uiso 1 d R .
C11 C 0.0248(7) -0.0196(9) 0.4627(4) 0.056(3) Uani 1 d D .
H11A H -0.0377(7) 0.0216(9) 0.4539(4) 0.068 Uiso 1 calc R .
C12 C 0.0397(5) -0.0707(5) 0.4162(2) 0.055(2) Uani 1 d D .
H12A H -0.0197(5) -0.1076(5) 0.3979(2) 0.082 Uiso 1 d R .
H12B H 0.0912(5) -0.1274(5) 0.4240(2) 0.082 Uiso 1 d R .
H12C H 0.0565(5) -0.0097(5) 0.3959(2) 0.082 Uiso 1 d R .
C13 C 0.0180(9) -0.1141(9) 0.4992(4) 0.063(3) Uani 1 d D .
H13A H -0.0412(9) -0.1577(9) 0.4871(4) 0.095 Uiso 1 d R .
H13B H 0.0191(9) -0.0807(9) 0.5316(4) 0.095 Uiso 1 d R .
H13C H 0.0730(9) -0.1649(9) 0.5025(4) 0.095 Uiso 1 d R .
C14 C 0.2931(11) 0.1958(10) 0.4055(4) 0.104(6) Uani 1 d D .
H14A H 0.2535(11) 0.1510(10) 0.3770(4) 0.125 Uiso 1 calc R .
C15 C 0.3982(9) 0.1570(13) 0.4141(7) 0.129(7) Uani 1 d D .
H15A H 0.4227(9) 0.1808(13) 0.3859(7) 0.194 Uiso 1 d R .
H15B H 0.3985(9) 0.0735(13) 0.4162(7) 0.194 Uiso 1 d R .
H15C H 0.4389(9) 0.1887(13) 0.4449(7) 0.194 Uiso 1 d R .
C16 C 0.2894(8) 0.3215(11) 0.3902(5) 0.099(5) Uani 1 d D .
H16A H 0.3348(8) 0.3644(11) 0.4161(5) 0.149 Uiso 1 d R .
H16B H 0.2247(8) 0.3515(11) 0.3868(5) 0.149 Uiso 1 d R .
H16C H 0.3067(8) 0.3296(11) 0.3585(5) 0.149 Uiso 1 d R .
Cu2 Cu -0.05179(7) 0.21093(13) 0.31289(4) 0.0562(4) Uani 1 d . .
O2 O 0.0665(6) 0.2257(8) 0.3606(3) 0.074(3) Uani 1 d . .
N4 N -0.0317(4) 0.3217(6) 0.2570(3) 0.040(2) Uani 1 d D .
C17 C 0.0238(7) 0.2424(7) 0.2300(4) 0.066(4) Uani 1 d D .
H17A H 0.0280(7) 0.2791(7) 0.1986(4) 0.079 Uiso 1 calc R .
H17B H 0.0897(7) 0.2327(7) 0.2510(4) 0.079 Uiso 1 calc R .
C18 C -0.0215(8) 0.1268(7) 0.2186(3) 0.063(4) Uani 1 d D .
H18A H -0.0834(8) 0.1355(7) 0.1935(3) 0.075 Uiso 1 calc R .
H18B H 0.0202(8) 0.0784(7) 0.2038(3) 0.075 Uiso 1 calc R .
N5 N -0.0379(5) 0.0694(6) 0.2619(2) 0.046(2) Uani 1 d D .
C19 C -0.1409(6) 0.0173(8) 0.2491(4) 0.057(3) Uani 1 d D .
H19A H -0.1759(6) 0.0405(8) 0.2151(4) 0.069 Uiso 1 calc R .
H19B H -0.1367(6) -0.0672(8) 0.2500(4) 0.069 Uiso 1 calc R .
C20 C -0.1950(7) 0.0583(8) 0.2863(4) 0.071(4) Uani 1 d D .
H20A H -0.2624(7) 0.0340(8) 0.2741(4) 0.085 Uiso 1 calc R .
H20B H -0.1683(7) 0.0183(8) 0.3182(4) 0.085 Uiso 1 calc R .
N6 N -0.1940(6) 0.1816(6) 0.2965(3) 0.048(3) Uani 1 d D .
C21 C -0.2462(8) 0.2427(8) 0.2511(4) 0.064(4) Uani 1 d D .
H21A H -0.3133(8) 0.2518(8) 0.2529(4) 0.076 Uiso 1 calc R .
H21B H -0.2470(8) 0.1930(8) 0.2223(4) 0.076 Uiso 1 calc R .
C22 C -0.2104(7) 0.3575(7) 0.2407(4) 0.053(3) Uani 1 d D .
H22A H -0.1966(7) 0.4029(7) 0.2718(4) 0.063 Uiso 1 calc R .
H22B H -0.2620(7) 0.3971(7) 0.2162(4) 0.063 Uiso 1 calc R .
C23 C -0.1219(7) 0.3561(9) 0.2213(4) 0.091(5) Uani 1 d D .
H23A H -0.1335(7) 0.3036(9) 0.1925(4) 0.109 Uiso 1 calc R .
H23B H -0.1130(7) 0.4336(9) 0.2089(4) 0.109 Uiso 1 calc R .
C24 C 0.0341(8) 0.4205(9) 0.2798(4) 0.085(5) Uani 1 d D .
H24A H 0.0905(8) 0.3915(9) 0.3056(4) 0.102 Uiso 1 calc R .
C25 C -0.0244(9) 0.5068(8) 0.3032(4) 0.093(5) Uani 1 d D .
H25A H -0.0514(9) 0.4696(8) 0.3281(4) 0.139 Uiso 1 d R .
H25B H -0.0763(9) 0.5370(8) 0.2764(4) 0.139 Uiso 1 d R .
H25C H 0.0174(9) 0.5697(8) 0.3187(4) 0.139 Uiso 1 d R .
C26 C 0.0670(9) 0.4889(9) 0.2395(5) 0.107(5) Uani 1 d D .
H26A H 0.0943(9) 0.5626(9) 0.2526(5) 0.161 Uiso 1 d R .
H26B H 0.0115(9) 0.5018(9) 0.2114(5) 0.161 Uiso 1 d R .
H26C H 0.1151(9) 0.4446(9) 0.2283(5) 0.161 Uiso 1 d R .
C27 C 0.0318(7) -0.0242(8) 0.2823(3) 0.056(3) Uani 1 d D .
H27A H 0.0096(7) -0.0576(8) 0.3105(3) 0.067 Uiso 1 calc R .
C28 C 0.1316(6) 0.0167(6) 0.3047(3) 0.098(3) Uani 1 d D .
H28A H 0.1313(6) 0.0725(6) 0.3309(3) 0.148 Uiso 1 d R .
H28B H 0.1572(6) 0.0524(6) 0.2790(3) 0.148 Uiso 1 d R .
H28C H 0.1717(6) -0.0486(6) 0.3189(3) 0.148 Uiso 1 d R .
C29 C 0.0336(10) -0.1252(9) 0.2466(4) 0.081(5) Uani 1 d D .
H29A H 0.0770(10) -0.1839(9) 0.2647(4) 0.122 Uiso 1 d R .
H29B H 0.0575(10) -0.0968(9) 0.2189(4) 0.122 Uiso 1 d R .
H29C H -0.0302(10) -0.1582(9) 0.2337(4) 0.122 Uiso 1 d R .
C30 C -0.2356(6) 0.2045(7) 0.3411(4) 0.053(3) Uani 1 d D .
H30A H -0.1949(6) 0.1630(7) 0.3704(4) 0.064 Uiso 1 calc R .
C31 C -0.3384(8) 0.1618(10) 0.3337(6) 0.103(6) Uani 1 d D .
H31A H -0.3424(8) 0.0805(10) 0.3251(6) 0.155 Uiso 1 d R .
H31B H -0.3782(8) 0.2058(10) 0.3061(6) 0.155 Uiso 1 d R .
H31C H -0.3611(8) 0.1738(10) 0.3636(6) 0.155 Uiso 1 d R .
C32 C -0.2301(9) 0.3338(8) 0.3539(4) 0.078(4) Uani 1 d D .
H32A H -0.2487(9) 0.3455(8) 0.3851(4) 0.117 Uiso 1 d R .
H32B H -0.2733(9) 0.3768(8) 0.3272(4) 0.117 Uiso 1 d R .
H32C H -0.1645(9) 0.3605(8) 0.3579(4) 0.117 Uiso 1 d R .
B1 B 0.1358(9) 0.2576(9) 0.6996(5) 0.0397(12) Uani 1 d . .
C101 C 0.0523(8) 0.1616(8) 0.6756(4) 0.054(3) Uani 1 d DU .
C102 C -0.0330(9) 0.1823(9) 0.6407(4) 0.082(4) Uani 1 d DU .
H10F H -0.0515(9) 0.2583(9) 0.6308(4) 0.098 Uiso 1 calc R .
C103 C -0.0933(9) 0.0885(11) 0.6193(5) 0.102(4) Uani 1 d DU .
H10G H -0.1539(9) 0.1038(11) 0.5974(5) 0.122 Uiso 1 calc R .
C104 C -0.0659(10) -0.0222(11) 0.6297(5) 0.110(4) Uani 1 d DU .
H10H H -0.1043(10) -0.0833(11) 0.6132(5) 0.132 Uiso 1 calc R .
C105 C 0.0183(9) -0.0437(9) 0.6645(6) 0.093(4) Uani 1 d DU .
H10I H 0.0357(9) -0.1200(9) 0.6746(6) 0.112 Uiso 1 calc R .
C106 C 0.0780(8) 0.0465(8) 0.6851(5) 0.072(3) Uani 1 d DU .
H10D H 0.1388(8) 0.0295(8) 0.7065(5) 0.086 Uiso 1 calc R .
C107 C 0.1791(8) 0.2343(8) 0.7573(3) 0.051(3) Uani 1 d DU .
C108 C 0.1246(8) 0.1913(10) 0.7895(4) 0.061(3) Uani 1 d DU .
H10E H 0.0594(8) 0.1727(10) 0.7753(4) 0.073 Uiso 1 calc R .
C109 C 0.1599(10) 0.1749(12) 0.8395(4) 0.090(4) Uani 1 d DU .
H10N H 0.1197(10) 0.1455(12) 0.8587(4) 0.108 Uiso 1 calc R .
C110 C 0.2542(10) 0.2012(10) 0.8620(4) 0.086(4) Uani 1 d DU .
H10O H 0.2804(10) 0.1880(10) 0.8965(4) 0.103 Uiso 1 calc R .
C111 C 0.3084(9) 0.2470(10) 0.8331(4) 0.070(3) Uani 1 d DU .
H11B H 0.3731(9) 0.2670(10) 0.8478(4) 0.084 Uiso 1 calc R .
C112 C 0.2698(8) 0.2649(8) 0.7818(3) 0.051(3) Uani 1 d DU .
H11C H 0.3090(8) 0.3001(8) 0.7634(3) 0.062 Uiso 1 calc R .
C113 C 0.2158(7) 0.2605(7) 0.6697(4) 0.034(3) Uani 1 d D .
C114 C 0.2536(6) 0.1599(7) 0.6529(3) 0.036(2) Uani 1 d D .
H11D H 0.2241(6) 0.0884(7) 0.6553(3) 0.043 Uiso 1 calc R .
C115 C 0.3328(7) 0.1642(7) 0.6330(4) 0.046(3) Uani 1 d D .
H11E H 0.3549(7) 0.0951(7) 0.6219(4) 0.055 Uiso 1 calc R .
C116 C 0.3798(6) 0.2623(7) 0.6287(3) 0.030(2) Uani 1 d D .
H11F H 0.4335(6) 0.2628(7) 0.6150(3) 0.037 Uiso 1 calc R .
C117 C 0.3466(6) 0.3609(7) 0.6451(4) 0.036(3) Uani 1 d D .
H11H H 0.3783(6) 0.4311(7) 0.6431(4) 0.043 Uiso 1 calc R .
C118 C 0.2675(6) 0.3594(7) 0.6644(3) 0.034(2) Uani 1 d D .
H11G H 0.2466(6) 0.4300(7) 0.6748(3) 0.041 Uiso 1 calc R .
C119 C 0.0817(8) 0.3872(8) 0.6943(4) 0.044(3) Uani 1 d D .
C120 C 0.0496(7) 0.4441(8) 0.6487(4) 0.050(3) Uani 1 d D .
H12D H 0.0567(7) 0.4084(8) 0.6192(4) 0.060 Uiso 1 calc R .
C121 C 0.0068(8) 0.5538(9) 0.6458(4) 0.069(4) Uani 1 d D .
H12E H -0.0150(8) 0.5885(9) 0.6141(4) 0.083 Uiso 1 calc R .
C122 C -0.0043(8) 0.6105(8) 0.6857(4) 0.059(3) Uani 1 d D .
H12F H -0.0342(8) 0.6834(8) 0.6824(4) 0.071 Uiso 1 calc R .
C123 C 0.0291(7) 0.5600(7) 0.7323(3) 0.050(3) Uani 1 d D .
H12G H 0.0236(7) 0.5984(7) 0.7615(3) 0.060 Uiso 1 calc R .
C124 C 0.0705(7) 0.4525(7) 0.7351(3) 0.041(3) Uani 1 d D .
H12H H 0.0932(7) 0.4201(7) 0.7672(3) 0.049 Uiso 1 calc R .
B2 B -0.0667(9) 0.2666(9) 0.0470(5) 0.0397(12) Uani 1 d . .
C201 C 0.0101(8) 0.1639(8) 0.0734(4) 0.063(3) Uani 1 d DU .
C202 C 0.0968(9) 0.1879(10) 0.1076(5) 0.084(4) Uani 1 d DU .
H20C H 0.1130(9) 0.2636(10) 0.1203(5) 0.100 Uiso 1 d R .
C203 C 0.1626(9) 0.1082(12) 0.1296(5) 0.123(5) Uani 1 d DU .
H20D H 0.2123(9) 0.1346(12) 0.1572(5) 0.148 Uiso 1 d R .
C204 C 0.1443(11) -0.0053(13) 0.1200(6) 0.132(6) Uani 1 d DU .
H20E H 0.1884(11) -0.0617(13) 0.1363(6) 0.159 Uiso 1 calc R .
C205 C 0.0621(10) -0.0361(9) 0.0867(5) 0.102(4) Uani 1 d DU .
H20F H 0.0484(10) -0.1150(9) 0.0807(5) 0.123 Uiso 1 calc R .
C206 C -0.0052(8) 0.0476(8) 0.0603(4) 0.072(3) Uani 1 d DU .
H20G H -0.0589(8) 0.0248(8) 0.0346(4) 0.086 Uiso 1 calc R .
C207 C -0.1181(7) 0.2329(9) -0.0137(4) 0.051(3) Uani 1 d DU .
C208 C -0.0604(8) 0.1874(10) -0.0425(4) 0.064(3) Uani 1 d DU .
H20H H 0.0032(8) 0.1640(10) -0.0273(4) 0.077 Uiso 1 calc R .
C209 C -0.0980(9) 0.1766(11) -0.0947(4) 0.076(4) Uani 1 d DU .
H20I H -0.0601(9) 0.1428(11) -0.1142(4) 0.091 Uiso 1 calc R .
C210 C -0.1860(9) 0.2135(10) -0.1167(4) 0.082(4) Uani 1 d DU .
H21C H -0.2085(9) 0.2087(10) -0.1518(4) 0.099 Uiso 1 calc R .
C211 C -0.2449(8) 0.2581(11) -0.0897(4) 0.069(3) Uani 1 d DU .
H21D H -0.3071(8) 0.2847(11) -0.1060(4) 0.083 Uiso 1 calc R .
C212 C -0.2126(8) 0.2640(9) -0.0385(4) 0.057(3) Uani 1 d DU .
H21E H -0.2549(8) 0.2894(9) -0.0196(4) 0.068 Uiso 1 calc R .
C213 C -0.1604(8) 0.2638(8) 0.0747(4) 0.042(3) Uani 1 d D .
C214 C -0.1882(7) 0.1648(7) 0.0948(4) 0.048(3) Uani 1 d D .
H21F H -0.1495(7) 0.0986(7) 0.0964(4) 0.058 Uiso 1 calc R .
C215 C -0.2699(7) 0.1571(7) 0.1128(3) 0.037(3) Uani 1 d D .
H21G H -0.2901(7) 0.0861(7) 0.1230(3) 0.044 Uiso 1 calc R .
C216 C -0.3201(8) 0.2564(8) 0.1150(4) 0.051(3) Uani 1 d D .
H21H H -0.3747(8) 0.2541(8) 0.1281(4) 0.061 Uiso 1 calc R .
C217 C -0.2922(7) 0.3597(7) 0.0985(4) 0.041(3) Uani 1 d D .
H21I H -0.3256(7) 0.4282(7) 0.1013(4) 0.049 Uiso 1 calc R .
C218 C -0.2138(7) 0.3612(7) 0.0775(4) 0.041(3) Uani 1 d D .
H21J H -0.1966(7) 0.4311(7) 0.0647(4) 0.049 Uiso 1 calc R .
C219 C -0.0240(7) 0.3912(7) 0.0498(4) 0.040(3) Uani 1 d D .
C220 C 0.0096(7) 0.4438(8) 0.0961(3) 0.048(3) Uani 1 d D .
H22C H 0.0017(7) 0.4043(8) 0.1246(3) 0.058 Uiso 1 calc R .
C221 C 0.0525(6) 0.5469(8) 0.1029(3) 0.047(3) Uani 1 d D .
H22D H 0.0753(6) 0.5781(8) 0.1353(3) 0.056 Uiso 1 calc R .
C222 C 0.0627(7) 0.6076(7) 0.0605(4) 0.056(4) Uani 1 d D .
H22E H 0.0921(7) 0.6806(7) 0.0639(4) 0.067 Uiso 1 calc R .
C223 C 0.0296(8) 0.5597(9) 0.0146(4) 0.063(4) Uani 1 d D .
H22F H 0.0359(8) 0.6010(9) -0.0137(4) 0.076 Uiso 1 calc R .
C224 C -0.0137(6) 0.4510(8) 0.0080(4) 0.053(3) Uani 1 d D .
H22G H -0.0355(6) 0.4190(8) -0.0243(4) 0.064 Uiso 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O1 41.5(2) . . ?
O2 Cu1 N3 107.9(3) . . ?
O1 Cu1 N3 148.2(4) . . ?
O2 Cu1 N1 129.5(4) . . ?
O1 Cu1 N1 104.2(4) . . ?
N3 Cu1 N1 104.5(3) . . ?
O2 Cu1 N2 132.7(4) . . ?
O1 Cu1 N2 108.7(4) . . ?
N3 Cu1 N2 86.3(3) . . ?
N1 Cu1 N2 86.5(3) . . ?
O2 O1 Cu2 71.4(4) . . ?
O2 O1 Cu1 67.7(4) . . ?
Cu2 O1 Cu1 138.4(6) . . ?
C8 N1 C7 111.9(6) . . ?
C8 N1 C1 110.4(7) . . ?
C7 N1 C1 110.1(7) . . ?
C8 N1 Cu1 111.4(6) . . ?
C7 N1 Cu1 112.9(5) . . ?
C1 N1 Cu1 99.4(5) . . ?
C2 C1 N1 112.6(6) . . ?
C1 C2 N2 110.9(7) . . ?
C3 N2 C11 113.8(7) . . ?
C3 N2 C2 113.2(7) . . ?
C11 N2 C2 108.9(6) . . ?
C3 N2 Cu1 101.7(5) . . ?
C11 N2 Cu1 115.0(6) . . ?
C2 N2 Cu1 103.6(4) . . ?
N2 C3 C4 117.4(8) . . ?
C3 C4 N3 108.0(7) . . ?
C5 N3 C14 112.4(8) . . ?
C5 N3 C4 110.4(7) . . ?
C14 N3 C4 101.0(7) . . ?
C5 N3 Cu1 115.8(6) . . ?
C14 N3 Cu1 113.3(7) . . ?
C4 N3 Cu1 102.2(6) . . ?
C6 C5 N3 113.4(8) . . ?
C5 C6 C7 116.4(8) . . ?
C6 C7 N1 113.8(6) . . ?
C9 C8 N1 112.9(7) . . ?
C9 C8 C10 113.0(7) . . ?
N1 C8 C10 116.7(7) . . ?
C12 C11 N2 109.7(7) . . ?
C12 C11 C13 109.6(8) . . ?
N2 C11 C13 114.2(8) . . ?
N3 C14 C16 109.0(9) . . ?
N3 C14 C15 116.3(10) . . ?
C16 C14 C15 106.8(10) . . ?
O1 Cu2 O2 43.6(3) . . ?
O1 Cu2 N6 106.3(4) . . ?
O2 Cu2 N6 149.7(3) . . ?
O1 Cu2 N4 132.3(4) . . ?
O2 Cu2 N4 101.1(3) . . ?
N6 Cu2 N4 105.2(3) . . ?
O1 Cu2 N5 128.9(4) . . ?
O2 Cu2 N5 107.7(4) . . ?
N6 Cu2 N5 88.9(3) . . ?
N4 Cu2 N5 86.3(3) . . ?
O1 O2 Cu2 65.0(3) . . ?
O1 O2 Cu1 70.8(3) . . ?
Cu2 O2 Cu1 135.1(4) . . ?
C23 N4 C24 115.0(7) . . ?
C23 N4 C17 108.5(7) . . ?
C24 N4 C17 108.2(7) . . ?
C23 N4 Cu2 113.6(6) . . ?
C24 N4 Cu2 110.3(6) . . ?
C17 N4 Cu2 100.1(5) . . ?
C18 C17 N4 113.1(7) . . ?
N5 C18 C17 113.3(7) . . ?
C18 N5 C27 114.7(7) . . ?
C18 N5 C19 109.8(7) . . ?
C27 N5 C19 108.1(7) . . ?
C18 N5 Cu2 104.2(5) . . ?
C27 N5 Cu2 117.6(5) . . ?
C19 N5 Cu2 101.6(5) . . ?
C20 C19 N5 110.2(7) . . ?
N6 C20 C19 117.3(7) . . ?
C20 N6 C21 109.4(8) . . ?
C20 N6 C30 109.9(6) . . ?
C21 N6 C30 112.6(7) . . ?
C20 N6 Cu2 99.8(5) . . ?
C21 N6 Cu2 112.4(5) . . ?
C30 N6 Cu2 112.0(6) . . ?
N6 C21 C22 118.2(9) . . ?
C21 C22 C23 115.2(8) . . ?
N4 C23 C22 116.5(9) . . ?
N4 C24 C26 111.3(8) . . ?
N4 C24 C25 108.5(8) . . ?
C26 C24 C25 105.4(9) . . ?
C28 C27 N5 114.1(7) . . ?
C28 C27 C29 109.8(8) . . ?
N5 C27 C29 115.7(7) . . ?
C31 C30 N6 113.6(8) . . ?
C31 C30 C32 109.9(7) . . ?
N6 C30 C32 110.4(6) . . ?
C113 B1 C107 112.3(9) . . ?
C113 B1 C101 111.0(8) . . ?
C107 B1 C101 110.4(9) . . ?
C113 B1 C119 108.5(8) . . ?
C107 B1 C119 107.1(8) . . ?
C101 B1 C119 107.3(9) . . ?
C102 C101 C106 116.5(8) . . ?
C102 C101 B1 126.2(9) . . ?
C106 C101 B1 116.3(9) . . ?
C101 C102 C103 119.8(9) . . ?
C104 C103 C102 121.7(10) . . ?
C103 C104 C105 118.8(9) . . ?
C104 C105 C106 119.8(10) . . ?
C105 C106 C101 123.0(10) . . ?
C112 C107 C108 113.2(8) . . ?
C112 C107 B1 122.7(9) . . ?
C108 C107 B1 123.7(9) . . ?
C109 C108 C107 124.3(9) . . ?
C108 C109 C110 120.1(9) . . ?
C111 C110 C109 117.9(8) . . ?
C110 C111 C112 121.0(9) . . ?
C107 C112 C111 123.4(9) . . ?
C118 C113 C114 112.8(7) . . ?
C118 C113 B1 123.4(8) . . ?
C114 C113 B1 123.0(7) . . ?
C115 C114 C113 121.5(7) . . ?
C116 C115 C114 123.1(7) . . ?
C115 C116 C117 117.3(7) . . ?
C116 C117 C118 120.8(7) . . ?
C117 C118 C113 124.5(7) . . ?
C120 C119 C124 113.0(8) . . ?
C120 C119 B1 122.8(8) . . ?
C124 C119 B1 124.0(8) . . ?
C119 C120 C121 121.4(8) . . ?
C122 C121 C120 123.0(9) . . ?
C121 C122 C123 118.3(8) . . ?
C124 C123 C122 118.7(8) . . ?
C123 C124 C119 125.6(8) . . ?
C219 B2 C201 115.8(9) . . ?
C219 B2 C207 109.2(9) . . ?
C201 B2 C207 109.9(8) . . ?
C219 B2 C213 109.8(8) . . ?
C201 B2 C213 107.5(8) . . ?
C207 B2 C213 104.1(8) . . ?
C202 C201 C206 115.1(8) . . ?
C202 C201 B2 122.3(9) . . ?
C206 C201 B2 122.4(10) . . ?
C203 C202 C201 124.9(11) . . ?
C202 C203 C204 119.9(11) . . ?
C205 C204 C203 119.0(10) . . ?
C204 C205 C206 121.8(10) . . ?
C201 C206 C205 118.7(10) . . ?
C208 C207 C212 117.6(9) . . ?
C208 C207 B2 118.7(9) . . ?
C212 C207 B2 123.1(8) . . ?
C207 C208 C209 119.3(9) . . ?
C210 C209 C208 120.7(8) . . ?
C209 C210 C211 121.7(9) . . ?
C210 C211 C212 119.2(9) . . ?
C211 C212 C207 121.4(9) . . ?
C214 C213 C218 116.2(7) . . ?
C214 C213 B2 122.5(8) . . ?
C218 C213 B2 121.3(8) . . ?
C213 C214 C215 123.6(7) . . ?
C216 C215 C214 117.7(7) . . ?
C215 C216 C217 121.1(8) . . ?
C216 C217 C218 118.9(7) . . ?
C213 C218 C217 122.2(7) . . ?
C220 C219 C224 117.4(8) . . ?
C220 C219 B2 119.5(8) . . ?
C224 C219 B2 123.0(9) . . ?
C221 C220 C219 124.2(7) . . ?
C220 C221 C222 118.3(8) . . ?
C223 C222 C221 119.2(8) . . ?
C222 C223 C224 122.2(8) . . ?
C219 C224 C223 118.8(8) . . ?
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 O2 1.919(8) . ?
Cu1 O1 1.958(10) . ?
Cu1 N3 1.989(8) . ?
Cu1 N1 2.106(8) . ?
Cu1 N2 2.220(7) . ?
O1 O2 1.374(5) . ?
O1 Cu2 1.806(9) . ?
N1 C8 1.490(9) . ?
N1 C7 1.516(9) . ?
N1 C1 1.531(10) . ?
C1 C2 1.509(10) . ?
C2 N2 1.522(9) . ?
N2 C3 1.444(10) . ?
N2 C11 1.492(10) . ?
C3 C4 1.497(11) . ?
C4 N3 1.557(9) . ?
N3 C5 1.493(9) . ?
N3 C14 1.518(11) . ?
C5 C6 1.492(11) . ?
C6 C7 1.499(9) . ?
C8 C9 1.478(11) . ?
C8 C10 1.548(10) . ?
C11 C12 1.488(11) . ?
C11 C13 1.522(11) . ?
C14 C16 1.529(12) . ?
C14 C15 1.546(14) . ?
Cu2 O2 1.889(9) . ?
Cu2 N6 2.020(8) . ?
Cu2 N4 2.102(7) . ?
Cu2 N5 2.224(7) . ?
N4 C23 1.481(10) . ?
N4 C24 1.529(10) . ?
N4 C17 1.541(10) . ?
C17 C18 1.503(11) . ?
C18 N5 1.450(10) . ?
N5 C27 1.500(9) . ?
N5 C19 1.565(10) . ?
C19 C20 1.525(10) . ?
C20 N6 1.471(10) . ?
N6 C21 1.480(11) . ?
N6 C30 1.535(9) . ?
C21 C22 1.495(11) . ?
C22 C23 1.511(11) . ?
C24 C26 1.550(12) . ?
C24 C25 1.562(12) . ?
C27 C28 1.499(12) . ?
C27 C29 1.548(10) . ?
C30 C31 1.532(11) . ?
C30 C32 1.552(10) . ?
B1 C113 1.587(14) . ?
B1 C107 1.593(15) . ?
B1 C101 1.66(2) . ?
B1 C119 1.697(14) . ?
C101 C102 1.384(11) . ?
C101 C106 1.404(11) . ?
C102 C103 1.434(11) . ?
C103 C104 1.364(13) . ?
C104 C105 1.373(13) . ?
C105 C106 1.392(11) . ?
C107 C112 1.364(11) . ?
C107 C108 1.428(11) . ?
C108 C109 1.367(11) . ?
C109 C110 1.382(13) . ?
C110 C111 1.368(12) . ?
C111 C112 1.409(10) . ?
C113 C118 1.405(10) . ?
C113 C114 1.427(10) . ?
C114 C115 1.394(10) . ?
C115 C116 1.354(10) . ?
C116 C117 1.372(10) . ?
C117 C118 1.383(10) . ?
C119 C120 1.402(11) . ?
C119 C124 1.412(10) . ?
C120 C121 1.419(11) . ?
C121 C122 1.337(11) . ?
C122 C123 1.394(10) . ?
C123 C124 1.387(10) . ?
B2 C219 1.577(13) . ?
B2 C201 1.67(2) . ?
B2 C207 1.71(2) . ?
B2 C213 1.723(14) . ?
C201 C202 1.396(12) . ?
C201 C206 1.412(11) . ?
C202 C203 1.361(11) . ?
C203 C204 1.368(13) . ?
C204 C205 1.357(13) . ?
C205 C206 1.444(11) . ?
C207 C208 1.401(11) . ?
C207 C212 1.413(11) . ?
C208 C209 1.421(12) . ?
C209 C210 1.337(12) . ?
C210 C211 1.374(11) . ?
C211 C212 1.384(11) . ?
C213 C214 1.389(10) . ?
C213 C218 1.390(10) . ?
C214 C215 1.398(10) . ?
C215 C216 1.381(10) . ?
C216 C217 1.390(10) . ?
C217 C218 1.401(10) . ?
C219 C220 1.398(10) . ?
C219 C224 1.398(11) . ?
C220 C221 1.349(10) . ?
C221 C222 1.416(10) . ?
C222 C223 1.363(11) . ?
C223 C224 1.409(11) . ?
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
O2 Cu1 O1 O2 0.000(3) . . . . ?
N3 Cu1 O1 O2 -19.4(14) . . . . ?
N1 Cu1 O1 O2 134.7(8) . . . . ?
N2 Cu1 O1 O2 -134.1(8) . . . . ?
O2 Cu1 O1 Cu2 11.6(4) . . . . ?
N3 Cu1 O1 Cu2 -7.8(16) . . . . ?
N1 Cu1 O1 Cu2 146.3(9) . . . . ?
N2 Cu1 O1 Cu2 -122.6(9) . . . . ?
O2 Cu1 N1 C8 1.3(8) . . . . ?
O1 Cu1 N1 C8 -36.3(7) . . . . ?
N3 Cu1 N1 C8 130.0(5) . . . . ?
N2 Cu1 N1 C8 -144.7(6) . . . . ?
O2 Cu1 N1 C7 -125.6(6) . . . . ?
O1 Cu1 N1 C7 -163.2(6) . . . . ?
N3 Cu1 N1 C7 3.0(6) . . . . ?
N2 Cu1 N1 C7 88.3(5) . . . . ?
O2 Cu1 N1 C1 117.8(6) . . . . ?
O1 Cu1 N1 C1 80.1(6) . . . . ?
N3 Cu1 N1 C1 -113.6(5) . . . . ?
N2 Cu1 N1 C1 -28.3(5) . . . . ?
C8 N1 C1 C2 170.5(7) . . . . ?
C7 N1 C1 C2 -65.4(9) . . . . ?
Cu1 N1 C1 C2 53.4(8) . . . . ?
N1 C1 C2 N2 -56.9(10) . . . . ?
C1 C2 N2 C3 135.1(8) . . . . ?
C1 C2 N2 C11 -97.2(9) . . . . ?
C1 C2 N2 Cu1 25.7(8) . . . . ?
O2 Cu1 N2 C3 100.8(7) . . . . ?
O1 Cu1 N2 C3 141.1(6) . . . . ?
N3 Cu1 N2 C3 -10.3(6) . . . . ?
N1 Cu1 N2 C3 -115.1(6) . . . . ?
O2 Cu1 N2 C11 -22.8(7) . . . . ?
O1 Cu1 N2 C11 17.5(6) . . . . ?
N3 Cu1 N2 C11 -133.9(6) . . . . ?
N1 Cu1 N2 C11 121.4(6) . . . . ?
O2 Cu1 N2 C2 -141.5(6) . . . . ?
O1 Cu1 N2 C2 -101.2(6) . . . . ?
N3 Cu1 N2 C2 107.4(6) . . . . ?
N1 Cu1 N2 C2 2.6(6) . . . . ?
C11 N2 C3 C4 105.9(9) . . . . ?
C2 N2 C3 C4 -129.0(8) . . . . ?
Cu1 N2 C3 C4 -18.5(9) . . . . ?
N2 C3 C4 N3 48.7(12) . . . . ?
C3 C4 N3 C5 72.3(11) . . . . ?
C3 C4 N3 C14 -168.5(10) . . . . ?
C3 C4 N3 Cu1 -51.5(9) . . . . ?
O2 Cu1 N3 C5 139.3(7) . . . . ?
O1 Cu1 N3 C5 152.6(9) . . . . ?
N1 Cu1 N3 C5 -1.4(7) . . . . ?
N2 Cu1 N3 C5 -86.9(7) . . . . ?
O2 Cu1 N3 C14 7.2(7) . . . . ?
O1 Cu1 N3 C14 20.6(11) . . . . ?
N1 Cu1 N3 C14 -133.5(6) . . . . ?
N2 Cu1 N3 C14 141.1(6) . . . . ?
O2 Cu1 N3 C4 -100.6(6) . . . . ?
O1 Cu1 N3 C4 -87.2(9) . . . . ?
N1 Cu1 N3 C4 118.7(5) . . . . ?
N2 Cu1 N3 C4 33.2(5) . . . . ?
C14 N3 C5 C6 100.4(10) . . . . ?
C4 N3 C5 C6 -147.7(8) . . . . ?
Cu1 N3 C5 C6 -32.1(10) . . . . ?
N3 C5 C6 C7 78.0(10) . . . . ?
C5 C6 C7 N1 -75.8(9) . . . . ?
C8 N1 C7 C6 -97.9(9) . . . . ?
C1 N1 C7 C6 138.9(7) . . . . ?
Cu1 N1 C7 C6 28.8(8) . . . . ?
C7 N1 C8 C9 65.0(9) . . . . ?
C1 N1 C8 C9 -172.0(7) . . . . ?
Cu1 N1 C8 C9 -62.5(8) . . . . ?
C7 N1 C8 C10 -68.4(9) . . . . ?
C1 N1 C8 C10 54.6(10) . . . . ?
Cu1 N1 C8 C10 164.1(6) . . . . ?
C3 N2 C11 C12 -57.6(10) . . . . ?
C2 N2 C11 C12 175.0(7) . . . . ?
Cu1 N2 C11 C12 59.3(8) . . . . ?
C3 N2 C11 C13 65.9(11) . . . . ?
C2 N2 C11 C13 -61.5(11) . . . . ?
Cu1 N2 C11 C13 -177.3(7) . . . . ?
C5 N3 C14 C16 -64.7(12) . . . . ?
C4 N3 C14 C16 177.6(10) . . . . ?
Cu1 N3 C14 C16 69.0(10) . . . . ?
C5 N3 C14 C15 56.1(12) . . . . ?
C4 N3 C14 C15 -61.6(12) . . . . ?
Cu1 N3 C14 C15 -170.2(9) . . . . ?
O2 O1 Cu2 O2 0.000(3) . . . . ?
Cu1 O1 Cu2 O2 -11.3(3) . . . . ?
O2 O1 Cu2 N6 175.9(7) . . . . ?
Cu1 O1 Cu2 N6 164.6(9) . . . . ?
O2 O1 Cu2 N4 -54.6(10) . . . . ?
Cu1 O1 Cu2 N4 -65.9(12) . . . . ?
O2 O1 Cu2 N5 73.8(10) . . . . ?
Cu1 O1 Cu2 N5 62.5(12) . . . . ?
Cu2 O1 O2 Cu2 0.000(2) . . . . ?
Cu1 O1 O2 Cu2 171.9(2) . . . . ?
Cu2 O1 O2 Cu1 -171.9(2) . . . . ?
Cu1 O1 O2 Cu1 0.000(3) . . . . ?
O1 Cu2 O2 O1 0.000(3) . . . . ?
N6 Cu2 O2 O1 -7.8(14) . . . . ?
N4 Cu2 O2 O1 142.1(8) . . . . ?
N5 Cu2 O2 O1 -128.3(8) . . . . ?
O1 Cu2 O2 Cu1 10.8(4) . . . . ?
N6 Cu2 O2 Cu1 3.0(13) . . . . ?
N4 Cu2 O2 Cu1 152.9(7) . . . . ?
N5 Cu2 O2 Cu1 -117.5(7) . . . . ?
O1 Cu1 O2 O1 0.000(3) . . . . ?
N3 Cu1 O2 O1 169.4(8) . . . . ?
N1 Cu1 O2 O1 -63.2(10) . . . . ?
N2 Cu1 O2 O1 67.5(10) . . . . ?
O1 Cu1 O2 Cu2 -10.4(4) . . . . ?
N3 Cu1 O2 Cu2 159.0(7) . . . . ?
N1 Cu1 O2 Cu2 -73.6(9) . . . . ?
N2 Cu1 O2 Cu2 57.2(9) . . . . ?
O1 Cu2 N4 C23 -127.2(7) . . . . ?
O2 Cu2 N4 C23 -162.1(7) . . . . ?
N6 Cu2 N4 C23 2.6(7) . . . . ?
N5 Cu2 N4 C23 90.5(6) . . . . ?
O1 Cu2 N4 C24 3.5(8) . . . . ?
O2 Cu2 N4 C24 -31.4(7) . . . . ?
N6 Cu2 N4 C24 133.4(6) . . . . ?
N5 Cu2 N4 C24 -138.8(6) . . . . ?
O1 Cu2 N4 C17 117.4(7) . . . . ?
O2 Cu2 N4 C17 82.4(6) . . . . ?
N6 Cu2 N4 C17 -112.8(5) . . . . ?
N5 Cu2 N4 C17 -25.0(5) . . . . ?
C23 N4 C17 C18 -71.0(9) . . . . ?
C24 N4 C17 C18 163.7(8) . . . . ?
Cu2 N4 C17 C18 48.2(8) . . . . ?
N4 C17 C18 N5 -54.1(11) . . . . ?
C17 C18 N5 C27 -103.7(9) . . . . ?
C17 C18 N5 C19 134.4(8) . . . . ?
C17 C18 N5 Cu2 26.3(9) . . . . ?
O1 Cu2 N5 C18 -143.8(7) . . . . ?
O2 Cu2 N5 C18 -99.8(6) . . . . ?
N6 Cu2 N5 C18 106.0(6) . . . . ?
N4 Cu2 N5 C18 0.7(6) . . . . ?
O1 Cu2 N5 C27 -15.6(9) . . . . ?
O2 Cu2 N5 C27 28.4(7) . . . . ?
N6 Cu2 N5 C27 -125.8(7) . . . . ?
N4 Cu2 N5 C27 128.9(7) . . . . ?
O1 Cu2 N5 C19 102.1(6) . . . . ?
O2 Cu2 N5 C19 146.1(5) . . . . ?
N6 Cu2 N5 C19 -8.1(5) . . . . ?
N4 Cu2 N5 C19 -113.4(5) . . . . ?
C18 N5 C19 C20 -126.2(8) . . . . ?
C27 N5 C19 C20 108.1(8) . . . . ?
Cu2 N5 C19 C20 -16.3(8) . . . . ?
N5 C19 C20 N6 48.9(11) . . . . ?
C19 C20 N6 C21 66.1(10) . . . . ?
C19 C20 N6 C30 -169.7(8) . . . . ?
C19 C20 N6 Cu2 -51.9(9) . . . . ?
O1 Cu2 N6 C20 -100.4(7) . . . . ?
O2 Cu2 N6 C20 -94.8(9) . . . . ?
N4 Cu2 N6 C20 115.8(6) . . . . ?
N5 Cu2 N6 C20 30.0(6) . . . . ?
O1 Cu2 N6 C21 143.8(7) . . . . ?
O2 Cu2 N6 C21 149.4(8) . . . . ?
N4 Cu2 N6 C21 0.1(7) . . . . ?
N5 Cu2 N6 C21 -85.8(6) . . . . ?
O1 Cu2 N6 C30 15.8(7) . . . . ?
O2 Cu2 N6 C30 21.4(10) . . . . ?
N4 Cu2 N6 C30 -127.9(5) . . . . ?
N5 Cu2 N6 C30 146.3(5) . . . . ?
C20 N6 C21 C22 -144.3(8) . . . . ?
C30 N6 C21 C22 93.1(9) . . . . ?
Cu2 N6 C21 C22 -34.5(10) . . . . ?
N6 C21 C22 C23 75.7(11) . . . . ?
C24 N4 C23 C22 -100.6(10) . . . . ?
C17 N4 C23 C22 138.2(9) . . . . ?
Cu2 N4 C23 C22 27.8(11) . . . . ?
C21 C22 C23 N4 -70.2(12) . . . . ?
C23 N4 C24 C26 -61.9(11) . . . . ?
C17 N4 C24 C26 59.5(11) . . . . ?
Cu2 N4 C24 C26 168.1(8) . . . . ?
C23 N4 C24 C25 53.7(11) . . . . ?
C17 N4 C24 C25 175.1(8) . . . . ?
Cu2 N4 C24 C25 -76.3(9) . . . . ?
C18 N5 C27 C28 67.6(10) . . . . ?
C19 N5 C27 C28 -169.6(7) . . . . ?
Cu2 N5 C27 C28 -55.4(9) . . . . ?
C18 N5 C27 C29 -61.3(12) . . . . ?
C19 N5 C27 C29 61.5(12) . . . . ?
Cu2 N5 C27 C29 175.7(9) . . . . ?
C20 N6 C30 C31 -58.9(10) . . . . ?
C21 N6 C30 C31 63.3(10) . . . . ?
Cu2 N6 C30 C31 -168.9(7) . . . . ?
C20 N6 C30 C32 177.1(8) . . . . ?
C21 N6 C30 C32 -60.6(10) . . . . ?
Cu2 N6 C30 C32 67.2(8) . . . . ?
C113 B1 C101 C102 -94.2(13) . . . . ?
C107 B1 C101 C102 140.7(11) . . . . ?
C119 B1 C101 C102 24.2(14) . . . . ?
C113 B1 C101 C106 73.8(12) . . . . ?
C107 B1 C101 C106 -51.4(12) . . . . ?
C119 B1 C101 C106 -167.8(9) . . . . ?
C106 C101 C102 C103 5.0(17) . . . . ?
B1 C101 C102 C103 173.0(11) . . . . ?
C101 C102 C103 C104 -5.0(21) . . . . ?
C102 C103 C104 C105 5.3(23) . . . . ?
C103 C104 C105 C106 -5.9(21) . . . . ?
C104 C105 C106 C101 6.5(20) . . . . ?
C102 C101 C106 C105 -5.9(17) . . . . ?
B1 C101 C106 C105 -175.1(11) . . . . ?
C113 B1 C107 C112 28.1(13) . . . . ?
C101 B1 C107 C112 152.5(10) . . . . ?
C119 B1 C107 C112 -91.0(11) . . . . ?
C113 B1 C107 C108 -158.9(10) . . . . ?
C101 B1 C107 C108 -34.5(14) . . . . ?
C119 B1 C107 C108 82.0(13) . . . . ?
C112 C107 C108 C109 -3.8(18) . . . . ?
B1 C107 C108 C109 -177.5(11) . . . . ?
C107 C108 C109 C110 0.4(21) . . . . ?
C108 C109 C110 C111 2.1(21) . . . . ?
C109 C110 C111 C112 -1.0(19) . . . . ?
C108 C107 C112 C111 5.0(16) . . . . ?
B1 C107 C112 C111 178.7(10) . . . . ?
C110 C111 C112 C107 -2.8(18) . . . . ?
C107 B1 C113 C118 -86.7(12) . . . . ?
C101 B1 C113 C118 149.3(9) . . . . ?
C119 B1 C113 C118 31.6(14) . . . . ?
C107 B1 C113 C114 82.5(12) . . . . ?
C101 B1 C113 C114 -41.6(13) . . . . ?
C119 B1 C113 C114 -159.3(9) . . . . ?
C118 C113 C114 C115 -0.7(13) . . . . ?
B1 C113 C114 C115 -170.9(10) . . . . ?
C113 C114 C115 C116 0.8(15) . . . . ?
C114 C115 C116 C117 0.1(15) . . . . ?
C115 C116 C117 C118 -0.9(15) . . . . ?
C116 C117 C118 C113 0.9(16) . . . . ?
C114 C113 C118 C117 -0.1(14) . . . . ?
B1 C113 C118 C117 170.1(10) . . . . ?
C113 B1 C119 C120 47.6(13) . . . . ?
C107 B1 C119 C120 169.1(9) . . . . ?
C101 B1 C119 C120 -72.4(12) . . . . ?
C113 B1 C119 C124 -127.6(10) . . . . ?
C107 B1 C119 C124 -6.1(14) . . . . ?
C101 B1 C119 C124 112.4(11) . . . . ?
C124 C119 C120 C121 -2.7(14) . . . . ?
B1 C119 C120 C121 -178.4(10) . . . . ?
C119 C120 C121 C122 1.2(17) . . . . ?
C120 C121 C122 C123 1.0(18) . . . . ?
C121 C122 C123 C124 -1.3(16) . . . . ?
C122 C123 C124 C119 -0.5(15) . . . . ?
C120 C119 C124 C123 2.5(15) . . . . ?
B1 C119 C124 C123 178.1(9) . . . . ?
C219 B2 C201 C202 18.0(14) . . . . ?
C207 B2 C201 C202 142.3(10) . . . . ?
C213 B2 C201 C202 -105.1(11) . . . . ?
C219 B2 C201 C206 -158.0(10) . . . . ?
C207 B2 C201 C206 -33.8(13) . . . . ?
C213 B2 C201 C206 78.9(12) . . . . ?
C206 C201 C202 C203 -2.6(18) . . . . ?
B2 C201 C202 C203 -178.9(12) . . . . ?
C201 C202 C203 C204 -2.6(24) . . . . ?
C202 C203 C204 C205 3.0(26) . . . . ?
C203 C204 C205 C206 1.7(24) . . . . ?
C202 C201 C206 C205 7.0(15) . . . . ?
B2 C201 C206 C205 -176.7(10) . . . . ?
C204 C205 C206 C201 -6.9(19) . . . . ?
C219 B2 C207 C208 85.8(12) . . . . ?
C201 B2 C207 C208 -42.2(12) . . . . ?
C213 B2 C207 C208 -157.0(9) . . . . ?
C219 B2 C207 C212 -84.5(12) . . . . ?
C201 B2 C207 C212 147.5(10) . . . . ?
C213 B2 C207 C212 32.7(12) . . . . ?
C212 C207 C208 C209 1.2(17) . . . . ?
B2 C207 C208 C209 -169.6(10) . . . . ?
C207 C208 C209 C210 2.7(19) . . . . ?
C208 C209 C210 C211 -3.0(20) . . . . ?
C209 C210 C211 C212 -0.7(20) . . . . ?
C210 C211 C212 C207 4.7(19) . . . . ?
C208 C207 C212 C211 -4.9(17) . . . . ?
B2 C207 C212 C211 165.5(11) . . . . ?
C219 B2 C213 C214 -154.9(11) . . . . ?
C201 B2 C213 C214 -28.2(14) . . . . ?
C207 B2 C213 C214 88.3(12) . . . . ?
C219 B2 C213 C218 26.2(14) . . . . ?
C201 B2 C213 C218 152.9(10) . . . . ?
C207 B2 C213 C218 -90.6(11) . . . . ?
C218 C213 C214 C215 6.0(16) . . . . ?
B2 C213 C214 C215 -173.0(10) . . . . ?
C213 C214 C215 C216 -6.5(16) . . . . ?
C214 C215 C216 C217 2.0(15) . . . . ?
C215 C216 C217 C218 2.5(16) . . . . ?
C214 C213 C218 C217 -1.0(16) . . . . ?
B2 C213 C218 C217 178.0(10) . . . . ?
C216 C217 C218 C213 -3.1(16) . . . . ?
C201 B2 C219 C220 -64.5(12) . . . . ?
C207 B2 C219 C220 170.9(9) . . . . ?
C213 B2 C219 C220 57.4(13) . . . . ?
C201 B2 C219 C224 112.4(11) . . . . ?
C207 B2 C219 C224 -12.2(13) . . . . ?
C213 B2 C219 C224 -125.7(10) . . . . ?
C224 C219 C220 C221 -1.2(15) . . . . ?
B2 C219 C220 C221 175.9(10) . . . . ?
C219 C220 C221 C222 1.4(14) . . . . ?
C220 C221 C222 C223 -0.4(14) . . . . ?
C221 C222 C223 C224 -0.7(15) . . . . ?
C220 C219 C224 C223 0.1(14) . . . . ?
B2 C219 C224 C223 -176.9(10) . . . . ?
C222 C223 C224 C219 0.8(15) . . . . ?
