#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:57:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179770 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006621.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_7006621
loop_
_publ_author_name
'Nairn, Alison K.'
'Archibald, Stephen J.'
'Bhalla, Rajiv'
'Gilbert, Bruce C.'
'Maclean, Elizabeth J.'
'Teat, Simon J.'
'Walton, Paul H.'
_publ_section_title
;
 (N-Benzyl-bis-N',N''-salicylidene)-cis-1,3,5-triaminocyclohexane
 copper(II): a novel catalyst for the aerobic oxidation of benzyl
 alcohol.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              172
_journal_page_last               176
_journal_paper_doi               10.1039/b512296c
_journal_year                    2006
_chemical_formula_sum            'C48 H71 Cu N3 O5'
_chemical_formula_weight         833.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.359(2)
_cell_angle_beta                 102.082(2)
_cell_angle_gamma                104.520(2)
_cell_formula_units_Z            4
_cell_length_a                   13.2972(12)
_cell_length_b                   15.5508(14)
_cell_length_c                   23.798(2)
_cell_measurement_reflns_used    26718
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      58.57
_cell_measurement_theta_min      4.50
_cell_volume                     4536.4(7)
_computing_cell_refinement       'Bruker AXS SAINT v6.01'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SAINT'
_computing_molecular_graphics    'Bruker AXS SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Bruker AXS SHELXTL'
_computing_structure_solution    'Bruker AXS SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker AXS SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6883
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34089
_diffrn_reflns_theta_full        22.68
_diffrn_reflns_theta_max         22.68
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1086
_refine_ls_number_reflns         12960
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0612
_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)+(0.1085P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                8882
_reflns_number_total             12960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512296c.txt
_cod_data_source_block           ejm38
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1A Cu 0.57007(5) 0.14914(4) 0.51328(3) 0.01492(17) Uani 1 1 d . . .
O1A O 0.6522(3) 0.1699(2) 0.45592(15) 0.0170(8) Uani 1 1 d . . .
N1A N 0.6539(3) 0.0675(3) 0.54105(18) 0.0147(10) Uani 1 1 d . . .
C1A C 0.6633(4) 0.0498(4) 0.6008(2) 0.0181(12) Uani 1 1 d . . .
H1AA H 0.6870 -0.0062 0.6017 0.022 Uiso 1 1 calc R . .
C2A C 0.5572(4) 0.0347(4) 0.6179(2) 0.0189(12) Uani 1 1 d . . .
H2AA H 0.5004 -0.0123 0.5861 0.023 Uiso 1 1 calc R . .
H2AB H 0.5642 0.0110 0.6543 0.023 Uiso 1 1 calc R . .
C3A C 0.5231(4) 0.1200(4) 0.6282(2) 0.0160(12) Uani 1 1 d . . .
H3AA H 0.4615 0.1064 0.6466 0.019 Uiso 1 1 calc R . .
C4A C 0.6124(4) 0.1988(4) 0.6714(2) 0.0165(12) Uani 1 1 d . . .
H4AA H 0.6246 0.1848 0.7110 0.020 Uiso 1 1 calc R . .
H4AB H 0.5885 0.2544 0.6743 0.020 Uiso 1 1 calc R . .
C5A C 0.7191(4) 0.2185(4) 0.6540(2) 0.0190(12) Uani 1 1 d . . .
H5AA H 0.7757 0.2643 0.6873 0.023 Uiso 1 1 calc R . .
C6A C 0.7510(4) 0.1311(4) 0.6445(2) 0.0193(12) Uani 1 1 d . . .
H6AA H 0.7694 0.1145 0.6830 0.023 Uiso 1 1 calc R . .
H6AB H 0.8165 0.1426 0.6299 0.023 Uiso 1 1 calc R . .
C7A C 0.7161(4) 0.0365(3) 0.5133(2) 0.0172(12) Uani 1 1 d U . .
H7AA H 0.7448 -0.0077 0.5285 0.021 Uiso 1 1 calc R . .
C8A C 0.7468(4) 0.0603(3) 0.4629(2) 0.0152(11) Uani 1 1 d U . .
C9A C 0.7188(4) 0.1295(3) 0.4384(2) 0.0167(11) Uani 1 1 d U . .
C10A C 0.7671(4) 0.1582(4) 0.3926(2) 0.0202(12) Uani 1 1 d U . .
C11A C 0.8357(4) 0.1127(4) 0.3750(2) 0.0223(12) Uani 1 1 d U . .
H11A H 0.8672 0.1312 0.3449 0.027 Uiso 1 1 calc R . .
C12A C 0.8632(4) 0.0406(4) 0.3979(3) 0.0225(12) Uani 1 1 d U . .
C13A C 0.8178(4) 0.0159(4) 0.4415(2) 0.0193(12) Uani 1 1 d U . .
H13A H 0.8339 -0.0321 0.4582 0.023 Uiso 1 1 calc R . .
C14A C 0.7413(5) 0.2333(4) 0.3646(3) 0.0279(14) Uani 1 1 d . . .
C15A C 0.7641(5) 0.3213(4) 0.4111(3) 0.0374(16) Uani 1 1 d . . .
H15A H 0.8393 0.3399 0.4343 0.056 Uiso 1 1 calc R . .
H15B H 0.7166 0.3108 0.4373 0.056 Uiso 1 1 calc R . .
H15C H 0.7508 0.3696 0.3914 0.056 Uiso 1 1 calc R . .
C16A C 0.8073(6) 0.2562(5) 0.3201(3) 0.049(2) Uani 1 1 d . . .
H16A H 0.8843 0.2734 0.3399 0.074 Uiso 1 1 calc R . .
H16B H 0.7908 0.3071 0.3045 0.074 Uiso 1 1 calc R . .
H16C H 0.7889 0.2027 0.2876 0.074 Uiso 1 1 calc R . .
C17A C 0.6230(5) 0.2006(5) 0.3309(3) 0.0364(16) Uani 1 1 d . . .
H17A H 0.6097 0.1454 0.3005 0.055 Uiso 1 1 calc R . .
H17B H 0.6047 0.2484 0.3123 0.055 Uiso 1 1 calc R . .
H17C H 0.5786 0.1869 0.3583 0.055 Uiso 1 1 calc R . .
C18A C 0.9426(5) -0.0034(4) 0.3745(3) 0.0276(14) Uani 1 1 d . . .
C19A C 1.0526(5) 0.0677(4) 0.3893(3) 0.0387(17) Uani 1 1 d . . .
H19A H 1.1015 0.0413 0.3717 0.058 Uiso 1 1 calc R . .
H19B H 1.0820 0.0867 0.4322 0.058 Uiso 1 1 calc R . .
H19C H 1.0449 0.1208 0.3735 0.058 Uiso 1 1 calc R . .
C20A C 0.9547(5) -0.0841(4) 0.4018(3) 0.0369(16) Uani 1 1 d . . .
H20A H 0.8845 -0.1301 0.3924 0.055 Uiso 1 1 calc R . .
H20B H 0.9826 -0.0628 0.4447 0.055 Uiso 1 1 calc R . .
H20C H 1.0050 -0.1109 0.3858 0.055 Uiso 1 1 calc R . .
C21A C 0.8993(6) -0.0395(5) 0.3071(3) 0.0427(18) Uani 1 1 d . . .
H21A H 0.8258 -0.0803 0.2978 0.064 Uiso 1 1 calc R . .
H21B H 0.9455 -0.0730 0.2925 0.064 Uiso 1 1 calc R . .
H21C H 0.8991 0.0119 0.2881 0.064 Uiso 1 1 calc R . .
O2A O 0.4659(3) 0.1901(2) 0.46250(16) 0.0196(8) Uani 1 1 d . . .
N2A N 0.4837(3) 0.1451(3) 0.57230(18) 0.0147(10) Uani 1 1 d . . .
C22A C 0.4007(4) 0.1748(3) 0.5693(2) 0.0139(11) Uani 1 1 d . . .
H22A H 0.3695 0.1719 0.6016 0.017 Uiso 1 1 calc R . .
C23A C 0.3494(4) 0.2116(4) 0.5238(2) 0.0170(12) Uani 1 1 d . . .
C24A C 0.2699(4) 0.2510(4) 0.5368(2) 0.0198(13) Uani 1 1 d . . .
H24A H 0.2492 0.2462 0.5723 0.024 Uiso 1 1 calc R . .
C25A C 0.2219(4) 0.2962(4) 0.4995(2) 0.0215(13) Uani 1 1 d . . .
C26A C 0.2485(4) 0.2927(4) 0.4453(2) 0.0208(13) Uani 1 1 d . . .
H26A H 0.2117 0.3190 0.4173 0.025 Uiso 1 1 calc R . .
C27A C 0.3239(4) 0.2538(4) 0.4296(2) 0.0182(12) Uani 1 1 d . . .
C28A C 0.3829(4) 0.2168(4) 0.4715(2) 0.0179(12) Uani 1 1 d . . .
C29A C 0.3471(4) 0.2551(4) 0.3688(2) 0.0226(13) Uani 1 1 d . . .
C30A C 0.2625(5) 0.2815(5) 0.3268(3) 0.0335(15) Uani 1 1 d . . .
H30A H 0.2768 0.2756 0.2878 0.050 Uiso 1 1 calc R . .
H30B H 0.2653 0.3447 0.3421 0.050 Uiso 1 1 calc R . .
H30C H 0.1909 0.2410 0.3235 0.050 Uiso 1 1 calc R . .
C31A C 0.3475(5) 0.1596(4) 0.3380(2) 0.0252(13) Uani 1 1 d . . .
H31A H 0.3633 0.1621 0.2998 0.038 Uiso 1 1 calc R . .
H31B H 0.2768 0.1157 0.3319 0.038 Uiso 1 1 calc R . .
H31C H 0.4027 0.1405 0.3628 0.038 Uiso 1 1 calc R . .
C32A C 0.4571(5) 0.3254(4) 0.3785(3) 0.0289(14) Uani 1 1 d . . .
H32A H 0.4740 0.3270 0.3405 0.043 Uiso 1 1 calc R . .
H32B H 0.5126 0.3083 0.4045 0.043 Uiso 1 1 calc R . .
H32C H 0.4548 0.3859 0.3968 0.043 Uiso 1 1 calc R . .
C33A C 0.1429(5) 0.3462(4) 0.5169(3) 0.0256(14) Uani 1 1 d . . .
C34A C 0.1922(6) 0.4072(5) 0.5790(3) 0.053(2) Uani 1 1 d . . .
H34A H 0.2097 0.3699 0.6069 0.079 Uiso 1 1 calc R . .
H34B H 0.1406 0.4372 0.5904 0.079 Uiso 1 1 calc R . .
H34C H 0.2580 0.4535 0.5795 0.079 Uiso 1 1 calc R . .
C35A C 0.1170(6) 0.4079(6) 0.4747(4) 0.057(2) Uani 1 1 d . . .
H35A H 0.0668 0.4387 0.4872 0.085 Uiso 1 1 calc R . .
H35B H 0.0843 0.3706 0.4345 0.085 Uiso 1 1 calc R . .
H35C H 0.1836 0.4536 0.4756 0.085 Uiso 1 1 calc R . .
C36A C 0.0384(5) 0.2764(5) 0.5165(3) 0.0446(19) Uani 1 1 d . . .
H36A H 0.0543 0.2386 0.5444 0.067 Uiso 1 1 calc R . .
H36B H 0.0054 0.2376 0.4768 0.067 Uiso 1 1 calc R . .
H36C H -0.0115 0.3084 0.5282 0.067 Uiso 1 1 calc R . .
N3A N 0.7074(3) 0.2585(3) 0.60132(18) 0.0155(10) Uani 1 1 d D . .
H3NA H 0.679(4) 0.305(2) 0.610(2) 0.019 Uiso 1 1 d D . .
C40A C 0.8076(4) 0.2933(4) 0.5839(2) 0.0225(13) Uani 1 1 d . . .
H40A H 0.7908 0.3197 0.5492 0.027 Uiso 1 1 calc R . .
H40B H 0.8350 0.2415 0.5719 0.027 Uiso 1 1 calc R . .
C41A C 0.8954(4) 0.3650(4) 0.6324(2) 0.0227(13) Uani 1 1 d . . .
C42A C 0.9777(4) 0.3387(4) 0.6673(2) 0.0238(13) Uani 1 1 d . . .
H42A H 0.9818 0.2781 0.6585 0.029 Uiso 1 1 calc R . .
C43A C 1.0512(4) 0.4026(4) 0.7139(3) 0.0245(14) Uani 1 1 d . . .
C44A C 1.0464(4) 0.4917(4) 0.7279(3) 0.0261(14) Uani 1 1 d . . .
H44A H 1.0978 0.5349 0.7607 0.031 Uiso 1 1 calc R . .
C45A C 0.9663(5) 0.5161(4) 0.6936(3) 0.0257(14) Uani 1 1 d . . .
C46A C 0.8909(5) 0.4520(4) 0.6451(2) 0.0256(14) Uani 1 1 d . . .
H46A H 0.8365 0.4697 0.6211 0.031 Uiso 1 1 calc R . .
O3A O 1.1313(3) 0.3826(3) 0.75185(18) 0.0369(11) Uani 1 1 d . . .
C47A C 1.1237(7) 0.2889(6) 0.7455(4) 0.064(2) Uani 1 1 d . . .
H47A H 1.1764 0.2811 0.7783 0.096 Uiso 1 1 calc R . .
H47B H 1.1384 0.2661 0.7081 0.096 Uiso 1 1 calc R . .
H47C H 1.0511 0.2548 0.7457 0.096 Uiso 1 1 calc R . .
O4A O 0.9513(3) 0.6000(3) 0.70367(18) 0.0352(11) Uani 1 1 d . . .
C48A C 1.0101(5) 0.6611(4) 0.7597(3) 0.0383(16) Uani 1 1 d . . .
H48A H 0.9912 0.7184 0.7621 0.058 Uiso 1 1 calc R . .
H48B H 1.0875 0.6736 0.7636 0.058 Uiso 1 1 calc R . .
H48C H 0.9915 0.6330 0.7916 0.058 Uiso 1 1 calc R . .
Cu1B Cu 0.96104(5) 0.55625(4) 0.91812(3) 0.01468(17) Uani 1 1 d . . .
O1B O 0.8994(3) 0.6555(2) 0.93682(15) 0.0174(8) Uani 1 1 d . . .
N1B N 0.8507(3) 0.4753(3) 0.94695(18) 0.0153(10) Uani 1 1 d . . .
C1B C 0.8225(4) 0.3754(4) 0.9274(2) 0.0194(12) Uani 1 1 d . . .
H1BA H 0.7840 0.3474 0.9548 0.023 Uiso 1 1 calc R . .
C2B C 0.9203(4) 0.3418(4) 0.9281(2) 0.0201(12) Uani 1 1 d . . .
H2BA H 0.9728 0.3687 0.9671 0.024 Uiso 1 1 calc R . .
H2BB H 0.8980 0.2747 0.9232 0.024 Uiso 1 1 calc R . .
C3B C 0.9750(4) 0.3650(3) 0.8808(2) 0.0178(12) Uani 1 1 d . . .
H3BA H 1.0292 0.3306 0.8798 0.021 Uiso 1 1 calc R . .
C4B C 0.8939(4) 0.3360(4) 0.8193(2) 0.0173(12) Uani 1 1 d . . .
H4BA H 0.9315 0.3578 0.7902 0.021 Uiso 1 1 calc R . .
H4BB H 0.8676 0.2686 0.8075 0.021 Uiso 1 1 calc R . .
C5B C 0.7978(4) 0.3729(4) 0.8173(2) 0.0187(12) Uani 1 1 d . . .
H5BA H 0.7446 0.3440 0.7781 0.022 Uiso 1 1 calc R . .
C6B C 0.7445(4) 0.3454(4) 0.8651(2) 0.0186(12) Uani 1 1 d . . .
H6BA H 0.7132 0.2783 0.8554 0.022 Uiso 1 1 calc R . .
H6BB H 0.6848 0.3727 0.8653 0.022 Uiso 1 1 calc R . .
C7B C 0.7887(4) 0.5029(4) 0.9757(2) 0.0169(12) Uani 1 1 d U . .
H7B H 0.7452 0.4577 0.9901 0.020 Uiso 1 1 calc R . .
C8B C 0.7758(4) 0.5911(3) 0.9891(2) 0.0125(11) Uani 1 1 d U . .
C9B C 0.8275(4) 0.6629(4) 0.9651(2) 0.0131(11) Uani 1 1 d U . .
C10B C 0.7956(4) 0.7444(4) 0.9724(2) 0.0171(11) Uani 1 1 d U . .
C11B C 0.7208(4) 0.7509(4) 1.0039(2) 0.0200(12) Uani 1 1 d U . .
H11B H 0.7008 0.8057 1.0086 0.024 Uiso 1 1 calc R . .
C12B C 0.6719(4) 0.6819(4) 1.0298(2) 0.0196(12) Uani 1 1 d U . .
C13B C 0.7000(4) 0.6031(4) 1.0211(2) 0.0183(12) Uani 1 1 d U . .
H13B H 0.6675 0.5545 1.0372 0.022 Uiso 1 1 calc R . .
C14B C 0.8459(4) 0.8250(4) 0.9464(2) 0.0202(12) Uani 1 1 d . . .
C15B C 0.8298(5) 0.7924(4) 0.8796(2) 0.0278(14) Uani 1 1 d . . .
H15D H 0.8680 0.7470 0.8727 0.042 Uiso 1 1 calc R . .
H15E H 0.8582 0.8444 0.8633 0.042 Uiso 1 1 calc R . .
H15F H 0.7528 0.7649 0.8604 0.042 Uiso 1 1 calc R . .
C16B C 0.7943(5) 0.9028(4) 0.9557(3) 0.0341(16) Uani 1 1 d . . .
H16D H 0.8114 0.9301 0.9980 0.051 Uiso 1 1 calc R . .
H16E H 0.7160 0.8784 0.9399 0.051 Uiso 1 1 calc R . .
H16F H 0.8226 0.9494 0.9352 0.051 Uiso 1 1 calc R . .
C17B C 0.9643(4) 0.8636(4) 0.9781(3) 0.0275(14) Uani 1 1 d . . .
H17D H 0.9992 0.8154 0.9739 0.041 Uiso 1 1 calc R . .
H17E H 0.9724 0.8878 1.0200 0.041 Uiso 1 1 calc R . .
H17F H 0.9978 0.9128 0.9608 0.041 Uiso 1 1 calc R . .
C18B C 0.5870(5) 0.6958(4) 1.0621(3) 0.0252(13) Uani 1 1 d . . .
C19B C 0.4918(5) 0.7092(5) 1.0199(3) 0.0412(17) Uani 1 1 d . . .
H19D H 0.4539 0.6523 0.9902 0.062 Uiso 1 1 calc R . .
H19E H 0.5178 0.7579 1.0004 0.062 Uiso 1 1 calc R . .
H19F H 0.4425 0.7258 1.0421 0.062 Uiso 1 1 calc R . .
C20B C 0.5465(5) 0.6152(4) 1.0889(3) 0.0354(16) Uani 1 1 d . . .
H20D H 0.5112 0.5601 1.0574 0.053 Uiso 1 1 calc R . .
H20E H 0.4948 0.6279 1.1106 0.053 Uiso 1 1 calc R . .
H20F H 0.6073 0.6060 1.1160 0.053 Uiso 1 1 calc R . .
C21B C 0.6388(5) 0.7815(4) 1.1136(3) 0.0398(17) Uani 1 1 d . . .
H21D H 0.5838 0.7937 1.1328 0.060 Uiso 1 1 calc R . .
H21E H 0.6690 0.8341 1.0981 0.060 Uiso 1 1 calc R . .
H21F H 0.6962 0.7709 1.1424 0.060 Uiso 1 1 calc R . .
O2B O 1.0853(3) 0.6539(2) 0.91828(17) 0.0228(9) Uani 1 1 d . . .
N2B N 1.0328(3) 0.4638(3) 0.89336(18) 0.0143(10) Uani 1 1 d . . .
C22B C 1.1242(4) 0.4824(4) 0.8807(2) 0.0174(12) Uani 1 1 d . . .
H22B H 1.1480 0.4314 0.8685 0.021 Uiso 1 1 calc R . .
C23B C 1.1947(4) 0.5697(4) 0.8825(2) 0.0159(12) Uani 1 1 d . . .
C24B C 1.2833(4) 0.5695(4) 0.8587(2) 0.0179(12) Uani 1 1 d . . .
H24B H 1.2953 0.5127 0.8459 0.021 Uiso 1 1 calc R . .
C25B C 1.3523(4) 0.6464(4) 0.8533(2) 0.0185(12) Uani 1 1 d . . .
C26B C 1.3347(4) 0.7288(4) 0.8767(2) 0.0234(13) Uani 1 1 d . . .
H26B H 1.3837 0.7840 0.8752 0.028 Uiso 1 1 calc R . .
C27B C 1.2508(4) 0.7349(4) 0.9017(2) 0.0213(13) Uani 1 1 d . . .
C28B C 1.1734(4) 0.6531(4) 0.9018(2) 0.0205(13) Uani 1 1 d . . .
C29B C 1.2394(5) 0.8288(4) 0.9269(3) 0.0295(15) Uani 1 1 d . . .
C30B C 1.3369(6) 0.9081(4) 0.9271(4) 0.057(2) Uani 1 1 d . . .
H30D H 1.4032 0.9002 0.9498 0.085 Uiso 1 1 calc R . .
H30E H 1.3283 0.9662 0.9453 0.085 Uiso 1 1 calc R . .
H30F H 1.3410 0.9082 0.8865 0.085 Uiso 1 1 calc R . .
C31B C 1.2314(5) 0.8348(4) 0.9903(3) 0.0354(16) Uani 1 1 d . . .
H31D H 1.1710 0.7844 0.9915 0.053 Uiso 1 1 calc R . .
H31E H 1.2197 0.8930 1.0053 0.053 Uiso 1 1 calc R . .
H31F H 1.2984 0.8308 1.0149 0.053 Uiso 1 1 calc R . .
C32B C 1.1391(5) 0.8420(4) 0.8875(3) 0.0359(16) Uani 1 1 d . . .
H32D H 1.0757 0.7914 0.8846 0.054 Uiso 1 1 calc R . .
H32E H 1.1493 0.8434 0.8480 0.054 Uiso 1 1 calc R . .
H32F H 1.1285 0.8997 0.9048 0.054 Uiso 1 1 calc R . .
C33B C 1.4420(4) 0.6420(4) 0.8222(2) 0.0206(13) Uani 1 1 d . . .
C34B C 1.3928(5) 0.5812(4) 0.7600(3) 0.0306(15) Uani 1 1 d . . .
H34D H 1.3406 0.6060 0.7377 0.046 Uiso 1 1 calc R . .
H34E H 1.3564 0.5194 0.7626 0.046 Uiso 1 1 calc R . .
H34F H 1.4499 0.5793 0.7401 0.046 Uiso 1 1 calc R . .
C35B C 1.5227(4) 0.6035(4) 0.8574(3) 0.0285(14) Uani 1 1 d . . .
H35D H 1.5546 0.6431 0.8970 0.043 Uiso 1 1 calc R . .
H35E H 1.5794 0.6006 0.8373 0.043 Uiso 1 1 calc R . .
H35F H 1.4858 0.5421 0.8604 0.043 Uiso 1 1 calc R . .
C36B C 1.5034(5) 0.7357(4) 0.8166(3) 0.0321(15) Uani 1 1 d . . .
H36D H 1.4530 0.7631 0.7953 0.048 Uiso 1 1 calc R . .
H36E H 1.5573 0.7295 0.7950 0.048 Uiso 1 1 calc R . .
H36F H 1.5394 0.7749 0.8561 0.048 Uiso 1 1 calc R . .
N3B N 0.8336(3) 0.4728(3) 0.82233(19) 0.0163(10) Uani 1 1 d D . .
H3NB H 0.868(4) 0.481(4) 0.7939(17) 0.020 Uiso 1 1 d D . .
C40B C 0.7445(4) 0.5150(4) 0.8124(2) 0.0215(13) Uani 1 1 d . . .
H40C H 0.7758 0.5809 0.8153 0.026 Uiso 1 1 calc R . .
H40D H 0.7079 0.5091 0.8444 0.026 Uiso 1 1 calc R . .
C41B C 0.6615(4) 0.4746(4) 0.7541(2) 0.0192(12) Uani 1 1 d . . .
C42B C 0.5611(4) 0.4162(4) 0.7517(3) 0.0253(14) Uani 1 1 d . . .
H42B H 0.5442 0.4027 0.7868 0.030 Uiso 1 1 calc R . .
C43B C 0.4866(4) 0.3781(4) 0.6975(3) 0.0244(14) Uani 1 1 d . . .
C44B C 0.5089(5) 0.3980(4) 0.6460(3) 0.0251(14) Uani 1 1 d . . .
H44B H 0.4562 0.3732 0.6093 0.030 Uiso 1 1 calc R . .
C45B C 0.6088(4) 0.4546(4) 0.6491(2) 0.0208(13) Uani 1 1 d . . .
C46B C 0.6851(4) 0.4938(4) 0.7031(2) 0.0239(13) Uani 1 1 d . . .
H46B H 0.7532 0.5337 0.7047 0.029 Uiso 1 1 calc R . .
O3B O 0.6412(3) 0.4760(3) 0.60068(17) 0.0311(10) Uani 1 1 d . . .
C47B C 0.3760(6) 0.2752(6) 0.7386(3) 0.068(3) Uani 1 1 d . . .
H47D H 0.3112 0.2226 0.7259 0.102 Uiso 1 1 calc R . .
H47E H 0.3693 0.3197 0.7708 0.102 Uiso 1 1 calc R . .
H47F H 0.4391 0.2550 0.7523 0.102 Uiso 1 1 calc R . .
O4B O 0.3881(3) 0.3163(3) 0.69048(18) 0.0364(11) Uani 1 1 d . . .
C48B C 0.5700(6) 0.4301(5) 0.5433(3) 0.0409(17) Uani 1 1 d . . .
H48D H 0.6026 0.4512 0.5128 0.061 Uiso 1 1 calc R . .
H48E H 0.5012 0.4437 0.5399 0.061 Uiso 1 1 calc R . .
H48F H 0.5577 0.3641 0.5380 0.061 Uiso 1 1 calc R . .
O1SA O 0.8778(5) 0.0983(5) 0.8681(3) 0.097(2) Uani 1 1 d DU . .
C2SA C 0.9465(6) 0.0501(5) 0.8476(3) 0.063(2) Uani 1 1 d DU . .
H2SB H 0.9621 0.0102 0.8752 0.075 Uiso 1 1 calc R . .
C1SA C 1.0491(8) 0.1156(7) 0.8497(4) 0.094(3) Uani 1 1 d DU . .
H1S1 H 1.0821 0.1524 0.8900 0.141 Uiso 1 1 calc R . .
H1S2 H 1.0360 0.1556 0.8229 0.141 Uiso 1 1 calc R . .
H1S3 H 1.0976 0.0825 0.8376 0.141 Uiso 1 1 calc R . .
C3SA C 0.8883(7) -0.0099(6) 0.7883(3) 0.080(3) Uani 1 1 d DU . .
H3S1 H 0.8210 -0.0511 0.7906 0.120 Uiso 1 1 calc R . .
H3S2 H 0.9334 -0.0457 0.7749 0.120 Uiso 1 1 calc R . .
H3S3 H 0.8721 0.0277 0.7603 0.120 Uiso 1 1 calc R . .
O2SA O 0.6784(5) 0.1069(4) 0.8011(3) 0.0879(19) Uani 1 1 d DU . .
C5SA C 0.5861(11) 0.0276(12) 0.7996(8) 0.091(4) Uani 0.50 1 d PDU A 1
H5SA H 0.5823 -0.0301 0.7724 0.109 Uiso 0.50 1 calc PR A 1
C4SA C 0.5927(18) 0.0193(17) 0.8627(8) 0.101(6) Uani 0.50 1 d PDU A 1
H4S1 H 0.6537 -0.0031 0.8771 0.152 Uiso 0.50 1 calc PR A 1
H4S2 H 0.5260 -0.0236 0.8644 0.152 Uiso 0.50 1 calc PR A 1
H4S3 H 0.6028 0.0792 0.8876 0.152 Uiso 0.50 1 calc PR A 1
C5SB C 0.5922(11) 0.0698(13) 0.8261(8) 0.093(4) Uani 0.50 1 d PDU A 2
H5SB H 0.5992 0.1097 0.8650 0.112 Uiso 0.50 1 calc PR A 2
C4SB C 0.5970(18) -0.0237(13) 0.8326(11) 0.097(5) Uani 0.50 1 d PDU A 2
H4S4 H 0.6641 -0.0185 0.8613 0.146 Uiso 0.50 1 calc PR A 2
H4S5 H 0.5946 -0.0601 0.7943 0.146 Uiso 0.50 1 calc PR A 2
H4S6 H 0.5355 -0.0535 0.8462 0.146 Uiso 0.50 1 calc PR A 2
C6SA C 0.4874(8) 0.0613(7) 0.7823(5) 0.090(3) Uani 1 1 d DU . .
H6S1 H 0.4772 0.0683 0.7415 0.134 Uiso 0.50 1 calc PR A 1
H6S2 H 0.4986 0.1202 0.8086 0.134 Uiso 0.50 1 calc PR A 1
H6S3 H 0.4235 0.0168 0.7857 0.134 Uiso 0.50 1 calc PR A 1
H6S4 H 0.4840 0.1221 0.7778 0.134 Uiso 0.50 1 calc PR A 2
H6S5 H 0.4267 0.0320 0.7967 0.134 Uiso 0.50 1 calc PR A 2
H6S6 H 0.4839 0.0242 0.7440 0.134 Uiso 0.50 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1A Cu1A O2A 84.40(14) . . ?
O1A Cu1A N1A 89.82(15) . . ?
O2A Cu1A N1A 159.09(17) . . ?
O1A Cu1A N2A 172.00(16) . . ?
O2A Cu1A N2A 90.37(16) . . ?
N1A Cu1A N2A 97.15(17) . . ?
O1A Cu1A N3A 97.32(14) . . ?
O2A Cu1A N3A 120.71(15) . . ?
N1A Cu1A N3A 79.91(16) . . ?
N2A Cu1A N3A 80.14(15) . . ?
C9A O1A Cu1A 131.3(3) . . ?
C7A N1A C1A 114.0(4) . . ?
C7A N1A Cu1A 124.2(4) . . ?
C1A N1A Cu1A 121.1(3) . . ?
N1A C1A C2A 112.4(4) . . ?
N1A C1A C6A 107.9(4) . . ?
C2A C1A C6A 111.0(4) . . ?
N1A C1A H1AA 108.5 . . ?
C2A C1A H1AA 108.5 . . ?
C6A C1A H1AA 108.5 . . ?
C3A C2A C1A 113.2(4) . . ?
C3A C2A H2AA 108.9 . . ?
C1A C2A H2AA 108.9 . . ?
C3A C2A H2AB 108.9 . . ?
C1A C2A H2AB 108.9 . . ?
H2AA C2A H2AB 107.7 . . ?
N2A C3A C2A 111.6(4) . . ?
N2A C3A C4A 111.4(4) . . ?
C2A C3A C4A 111.8(4) . . ?
N2A C3A H3AA 107.2 . . ?
C2A C3A H3AA 107.2 . . ?
C4A C3A H3AA 107.2 . . ?
C3A C4A C5A 113.6(4) . . ?
C3A C4A H4AA 108.8 . . ?
C5A C4A H4AA 108.8 . . ?
C3A C4A H4AB 108.8 . . ?
C5A C4A H4AB 108.8 . . ?
H4AA C4A H4AB 107.7 . . ?
N3A C5A C6A 113.5(4) . . ?
N3A C5A C4A 109.1(4) . . ?
C6A C5A C4A 108.8(4) . . ?
N3A C5A H5AA 108.4 . . ?
C6A C5A H5AA 108.4 . . ?
C4A C5A H5AA 108.4 . . ?
C5A C6A C1A 114.1(4) . . ?
C5A C6A H6AA 108.7 . . ?
C1A C6A H6AA 108.7 . . ?
C5A C6A H6AB 108.7 . . ?
C1A C6A H6AB 108.7 . . ?
H6AA C6A H6AB 107.6 . . ?
N1A C7A C8A 128.0(5) . . ?
N1A C7A H7AA 116.0 . . ?
C8A C7A H7AA 116.0 . . ?
C9A C8A C7A 122.7(5) . . ?
C9A C8A C13A 120.7(5) . . ?
C7A C8A C13A 116.3(5) . . ?
O1A C9A C8A 122.2(5) . . ?
O1A C9A C10A 119.2(5) . . ?
C8A C9A C10A 118.6(5) . . ?
C11A C10A C9A 117.1(5) . . ?
C11A C10A C14A 121.5(5) . . ?
C9A C10A C14A 121.4(5) . . ?
C10A C11A C12A 125.5(5) . . ?
C10A C11A H11A 117.3 . . ?
C12A C11A H11A 117.3 . . ?
C13A C12A C11A 116.1(5) . . ?
C13A C12A C18A 123.9(5) . . ?
C11A C12A C18A 120.0(5) . . ?
C12A C13A C8A 122.0(5) . . ?
C12A C13A H13A 119.0 . . ?
C8A C13A H13A 119.0 . . ?
C10A C14A C17A 108.2(5) . . ?
C10A C14A C15A 111.5(5) . . ?
C17A C14A C15A 110.0(5) . . ?
C10A C14A C16A 112.2(5) . . ?
C17A C14A C16A 107.4(5) . . ?
C15A C14A C16A 107.5(5) . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14A C17A H17A 109.5 . . ?
C14A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C14A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C19A C18A C20A 109.0(5) . . ?
C19A C18A C12A 109.4(5) . . ?
C20A C18A C12A 111.4(5) . . ?
C19A C18A C21A 110.0(5) . . ?
C20A C18A C21A 107.9(5) . . ?
C12A C18A C21A 109.1(5) . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18A C21A H21A 109.5 . . ?
C18A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C18A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C28A O2A Cu1A 131.5(3) . . ?
C22A N2A C3A 115.2(4) . . ?
C22A N2A Cu1A 124.5(4) . . ?
C3A N2A Cu1A 119.7(3) . . ?
N2A C22A C23A 128.8(5) . . ?
N2A C22A H22A 115.6 . . ?
C23A C22A H22A 115.6 . . ?
C24A C23A C28A 121.4(5) . . ?
C24A C23A C22A 115.7(5) . . ?
C28A C23A C22A 122.6(5) . . ?
C25A C24A C23A 121.6(5) . . ?
C25A C24A H24A 119.2 . . ?
C23A C24A H24A 119.2 . . ?
C24A C25A C26A 116.0(5) . . ?
C24A C25A C33A 120.9(5) . . ?
C26A C25A C33A 123.1(5) . . ?
C27A C26A C25A 124.9(5) . . ?
C27A C26A H26A 117.6 . . ?
C25A C26A H26A 117.6 . . ?
C26A C27A C28A 118.6(5) . . ?
C26A C27A C29A 120.1(5) . . ?
C28A C27A C29A 121.2(5) . . ?
O2A C28A C23A 121.6(5) . . ?
O2A C28A C27A 121.6(5) . . ?
C23A C28A C27A 116.8(5) . . ?
C30A C29A C32A 108.6(5) . . ?
C30A C29A C27A 112.6(4) . . ?
C32A C29A C27A 107.9(5) . . ?
C30A C29A C31A 106.4(5) . . ?
C32A C29A C31A 110.5(5) . . ?
C27A C29A C31A 110.8(4) . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29A C31A H31A 109.5 . . ?
C29A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C29A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C29A C32A H32A 109.5 . . ?
C29A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C29A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C34A C33A C36A 108.7(6) . . ?
C34A C33A C25A 109.9(5) . . ?
C36A C33A C25A 109.6(5) . . ?
C34A C33A C35A 107.5(6) . . ?
C36A C33A C35A 109.3(5) . . ?
C25A C33A C35A 111.8(5) . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33A C35A H35A 109.5 . . ?
C33A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C33A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C33A C36A H36A 109.5 . . ?
C33A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C33A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C40A N3A C5A 115.7(4) . . ?
C40A N3A Cu1A 108.5(3) . . ?
C5A N3A Cu1A 111.9(3) . . ?
C40A N3A H3NA 109(3) . . ?
C5A N3A H3NA 106(3) . . ?
Cu1A N3A H3NA 105(3) . . ?
N3A C40A C41A 113.8(4) . . ?
N3A C40A H40A 108.8 . . ?
C41A C40A H40A 108.8 . . ?
N3A C40A H40B 108.8 . . ?
C41A C40A H40B 108.8 . . ?
H40A C40A H40B 107.7 . . ?
C46A C41A C42A 120.1(5) . . ?
C46A C41A C40A 120.4(5) . . ?
C42A C41A C40A 119.3(5) . . ?
C43A C42A C41A 118.6(6) . . ?
C43A C42A H42A 120.7 . . ?
C41A C42A H42A 120.7 . . ?
C42A C43A O3A 122.8(6) . . ?
C42A C43A C44A 121.8(6) . . ?
O3A C43A C44A 115.3(5) . . ?
C45A C44A C43A 118.9(5) . . ?
C45A C44A H44A 120.5 . . ?
C43A C44A H44A 120.5 . . ?
O4A C45A C44A 124.5(5) . . ?
O4A C45A C46A 115.2(5) . . ?
C44A C45A C46A 120.3(6) . . ?
C41A C46A C45A 120.3(6) . . ?
C41A C46A H46A 119.8 . . ?
C45A C46A H46A 119.8 . . ?
C43A O3A C47A 115.8(5) . . ?
O3A C47A H47A 109.5 . . ?
O3A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
O3A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45A O4A C48A 117.1(5) . . ?
O4A C48A H48A 109.5 . . ?
O4A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
O4A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
O2B Cu1B O1B 83.94(15) . . ?
O2B Cu1B N2B 90.39(16) . . ?
O1B Cu1B N2B 173.20(16) . . ?
O2B Cu1B N1B 160.63(17) . . ?
O1B Cu1B N1B 89.30(16) . . ?
N2B Cu1B N1B 97.25(17) . . ?
O2B Cu1B N3B 117.95(15) . . ?
O1B Cu1B N3B 99.66(14) . . ?
N2B Cu1B N3B 79.67(16) . . ?
N1B Cu1B N3B 81.04(16) . . ?
C9B O1B Cu1B 131.6(3) . . ?
C7B N1B C1B 114.3(4) . . ?
C7B N1B Cu1B 124.6(4) . . ?
C1B N1B Cu1B 120.3(3) . . ?
N1B C1B C2B 112.8(4) . . ?
N1B C1B C6B 108.7(4) . . ?
C2B C1B C6B 110.8(4) . . ?
N1B C1B H1BA 108.1 . . ?
C2B C1B H1BA 108.1 . . ?
C6B C1B H1BA 108.1 . . ?
C3B C2B C1B 113.8(5) . . ?
C3B C2B H2BA 108.8 . . ?
C1B C2B H2BA 108.8 . . ?
C3B C2B H2BB 108.8 . . ?
C1B C2B H2BB 108.8 . . ?
H2BA C2B H2BB 107.7 . . ?
N2B C3B C2B 111.7(4) . . ?
N2B C3B C4B 109.5(4) . . ?
C2B C3B C4B 111.4(4) . . ?
N2B C3B H3BA 108.0 . . ?
C2B C3B H3BA 108.0 . . ?
C4B C3B H3BA 108.0 . . ?
C5B C4B C3B 113.3(4) . . ?
C5B C4B H4BA 108.9 . . ?
C3B C4B H4BA 108.9 . . ?
C5B C4B H4BB 108.9 . . ?
C3B C4B H4BB 108.9 . . ?
H4BA C4B H4BB 107.7 . . ?
N3B C5B C4B 109.3(4) . . ?
N3B C5B C6B 113.8(4) . . ?
C4B C5B C6B 109.1(4) . . ?
N3B C5B H5BA 108.2 . . ?
C4B C5B H5BA 108.2 . . ?
C6B C5B H5BA 108.2 . . ?
C5B C6B C1B 113.4(4) . . ?
C5B C6B H6BA 108.9 . . ?
C1B C6B H6BA 108.9 . . ?
C5B C6B H6BB 108.9 . . ?
C1B C6B H6BB 108.9 . . ?
H6BA C6B H6BB 107.7 . . ?
N1B C7B C8B 129.3(5) . . ?
N1B C7B H7B 115.3 . . ?
C8B C7B H7B 115.3 . . ?
C13B C8B C7B 117.9(5) . . ?
C13B C8B C9B 120.4(5) . . ?
C7B C8B C9B 121.2(4) . . ?
O1B C9B C8B 122.3(5) . . ?
O1B C9B C10B 120.3(4) . . ?
C8B C9B C10B 117.3(4) . . ?
C11B C10B C9B 118.9(5) . . ?
C11B C10B C14B 120.4(5) . . ?
C9B C10B C14B 120.7(4) . . ?
C10B C11B C12B 124.4(5) . . ?
C10B C11B H11B 117.8 . . ?
C12B C11B H11B 117.8 . . ?
C13B C12B C11B 116.5(5) . . ?
C13B C12B C18B 123.8(5) . . ?
C11B C12B C18B 119.6(5) . . ?
C12B C13B C8B 122.4(5) . . ?
C12B C13B H13B 118.8 . . ?
C8B C13B H13B 118.8 . . ?
C17B C14B C15B 111.0(5) . . ?
C17B C14B C16B 107.4(5) . . ?
C15B C14B C16B 107.9(5) . . ?
C17B C14B C10B 108.6(5) . . ?
C15B C14B C10B 110.1(4) . . ?
C16B C14B C10B 111.8(4) . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14B C17B H17D 109.5 . . ?
C14B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C14B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C19B C18B C20B 109.0(5) . . ?
C19B C18B C12B 110.2(5) . . ?
C20B C18B C12B 112.0(5) . . ?
C19B C18B C21B 109.5(5) . . ?
C20B C18B C21B 107.3(5) . . ?
C12B C18B C21B 108.7(5) . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C18B C21B H21D 109.5 . . ?
C18B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C18B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C28B O2B Cu1B 131.9(4) . . ?
C22B N2B C3B 114.7(4) . . ?
C22B N2B Cu1B 124.7(4) . . ?
C3B N2B Cu1B 120.2(3) . . ?
N2B C22B C23B 128.6(5) . . ?
N2B C22B H22B 115.7 . . ?
C23B C22B H22B 115.7 . . ?
C24B C23B C28B 120.3(5) . . ?
C24B C23B C22B 116.5(5) . . ?
C28B C23B C22B 123.0(5) . . ?
C25B C24B C23B 123.2(5) . . ?
C25B C24B H24B 118.4 . . ?
C23B C24B H24B 118.4 . . ?
C24B C25B C26B 115.7(5) . . ?
C24B C25B C33B 121.3(5) . . ?
C26B C25B C33B 123.1(5) . . ?
C27B C26B C25B 124.5(5) . . ?
C27B C26B H26B 117.7 . . ?
C25B C26B H26B 117.7 . . ?
C26B C27B C28B 118.8(5) . . ?
C26B C27B C29B 120.5(5) . . ?
C28B C27B C29B 120.7(5) . . ?
O2B C28B C23B 121.2(5) . . ?
O2B C28B C27B 121.9(5) . . ?
C23B C28B C27B 117.0(5) . . ?
C31B C29B C32B 111.3(5) . . ?
C31B C29B C27B 109.7(5) . . ?
C32B C29B C27B 109.1(5) . . ?
C31B C29B C30B 107.8(5) . . ?
C32B C29B C30B 106.9(5) . . ?
C27B C29B C30B 112.1(5) . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29B C31B H31D 109.5 . . ?
C29B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C29B C32B H32D 109.5 . . ?
C29B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C29B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C35B C33B C36B 107.6(5) . . ?
C35B C33B C34B 109.8(5) . . ?
C36B C33B C34B 108.0(5) . . ?
C35B C33B C25B 109.8(4) . . ?
C36B C33B C25B 112.1(5) . . ?
C34B C33B C25B 109.6(4) . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33B C36B H36D 109.5 . . ?
C33B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C33B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C5B N3B C40B 114.4(4) . . ?
C5B N3B Cu1B 112.7(3) . . ?
C40B N3B Cu1B 108.0(3) . . ?
C5B N3B H3NB 106(3) . . ?
C40B N3B H3NB 107(3) . . ?
Cu1B N3B H3NB 108(4) . . ?
N3B C40B C41B 114.9(4) . . ?
N3B C40B H40C 108.5 . . ?
C41B C40B H40C 108.5 . . ?
N3B C40B H40D 108.5 . . ?
C41B C40B H40D 108.5 . . ?
H40C C40B H40D 107.5 . . ?
C46B C41B C42B 120.1(5) . . ?
C46B C41B C40B 120.1(5) . . ?
C42B C41B C40B 119.8(5) . . ?
C43B C42B C41B 119.0(5) . . ?
C43B C42B H42B 120.5 . . ?
C41B C42B H42B 120.5 . . ?
O4B C43B C44B 115.4(5) . . ?
O4B C43B C42B 123.1(5) . . ?
C44B C43B C42B 121.4(5) . . ?
C45B C44B C43B 118.7(5) . . ?
C45B C44B H44B 120.6 . . ?
C43B C44B H44B 120.6 . . ?
O3B C45B C44B 123.8(5) . . ?
O3B C45B C46B 115.3(5) . . ?
C44B C45B C46B 120.9(5) . . ?
C41B C46B C45B 119.8(5) . . ?
C41B C46B H46B 120.1 . . ?
C45B C46B H46B 120.1 . . ?
C45B O3B C48B 117.7(5) . . ?
O4B C47B H47D 109.5 . . ?
O4B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
O4B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C43B O4B C47B 116.1(5) . . ?
O3B C48B H48D 109.5 . . ?
O3B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
O3B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
O1SA C2SA C1SA 109.4(7) . . ?
O1SA C2SA C3SA 109.0(7) . . ?
C1SA C2SA C3SA 114.6(7) . . ?
O1SA C2SA H2SB 107.9 . . ?
C1SA C2SA H2SB 107.9 . . ?
C3SA C2SA H2SB 107.9 . . ?
C2SA C1SA H1S1 109.5 . . ?
C2SA C1SA H1S2 109.5 . . ?
H1S1 C1SA H1S2 109.5 . . ?
C2SA C1SA H1S3 109.5 . . ?
H1S1 C1SA H1S3 109.5 . . ?
H1S2 C1SA H1S3 109.5 . . ?
C2SA C3SA H3S1 109.5 . . ?
C2SA C3SA H3S2 109.5 . . ?
H3S1 C3SA H3S2 109.5 . . ?
C2SA C3SA H3S3 109.5 . . ?
H3S1 C3SA H3S3 109.5 . . ?
H3S2 C3SA H3S3 109.5 . . ?
C5SB O2SA C5SA 31.9(11) . . ?
O2SA C5SA C4SA 107.2(14) . . ?
O2SA C5SA C6SA 103.7(10) . . ?
C4SA C5SA C6SA 104.3(14) . . ?
O2SA C5SA H5SA 113.6 . . ?
C4SA C5SA H5SA 113.6 . . ?
C6SA C5SA H5SA 113.6 . . ?
C5SA C4SA H4S1 109.5 . . ?
C5SA C4SA H4S2 109.5 . . ?
H4S1 C4SA H4S2 109.5 . . ?
C5SA C4SA H4S3 109.5 . . ?
H4S1 C4SA H4S3 109.5 . . ?
H4S2 C4SA H4S3 109.5 . . ?
O2SA C5SB C4SB 106.9(14) . . ?
O2SA C5SB C6SA 107.4(11) . . ?
C4SB C5SB C6SA 109.1(15) . . ?
O2SA C5SB H5SB 111.1 . . ?
C4SB C5SB H5SB 111.1 . . ?
C6SA C5SB H5SB 111.1 . . ?
C5SB C4SB H4S4 109.5 . . ?
C5SB C4SB H4S5 109.5 . . ?
H4S4 C4SB H4S5 109.5 . . ?
C5SB C4SB H4S6 109.5 . . ?
H4S4 C4SB H4S6 109.5 . . ?
H4S5 C4SB H4S6 109.5 . . ?
C5SB C6SA C5SA 30.7(11) . . ?
C5SB C6SA H6S1 127.6 . . ?
C5SA C6SA H6S1 109.5 . . ?
C5SB C6SA H6S2 79.4 . . ?
C5SA C6SA H6S2 109.5 . . ?
H6S1 C6SA H6S2 109.5 . . ?
C5SB C6SA H6S3 115.7 . . ?
C5SA C6SA H6S3 109.5 . . ?
H6S1 C6SA H6S3 109.5 . . ?
H6S2 C6SA H6S3 109.5 . . ?
C5SB C6SA H6S4 109.5 . . ?
C5SA C6SA H6S4 129.5 . . ?
H6S1 C6SA H6S4 66.3 . . ?
H6S2 C6SA H6S4 43.5 . . ?
H6S3 C6SA H6S4 119.5 . . ?
C5SB C6SA H6S5 109.5 . . ?
C5SA C6SA H6S5 113.6 . . ?
H6S1 C6SA H6S5 121.3 . . ?
H6S2 C6SA H6S5 91.7 . . ?
H6S3 C6SA H6S5 18.2 . . ?
H6S4 C6SA H6S5 109.5 . . ?
C5SB C6SA H6S6 109.5 . . ?
C5SA C6SA H6S6 79.9 . . ?
H6S1 C6SA H6S6 43.3 . . ?
H6S2 C6SA H6S6 151.5 . . ?
H6S3 C6SA H6S6 91.4 . . ?
H6S4 C6SA H6S6 109.5 . . ?
H6S5 C6SA H6S6 109.5 . . ?
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
Cu1A O1A 1.936(3) . ?
Cu1A O2A 1.943(4) . ?
Cu1A N1A 1.991(4) . ?
Cu1A N2A 1.991(4) . ?
Cu1A N3A 2.510(4) . ?
O1A C9A 1.305(6) . ?
N1A C7A 1.297(6) . ?
N1A C1A 1.478(7) . ?
C1A C2A 1.522(7) . ?
C1A C6A 1.537(8) . ?
C1A H1AA 1.0000 . ?
C2A C3A 1.506(7) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A N2A 1.477(7) . ?
C3A C4A 1.523(7) . ?
C3A H3AA 1.0000 . ?
C4A C5A 1.533(7) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A N3A 1.484(7) . ?
C5A C6A 1.520(7) . ?
C5A H5AA 1.0000 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.419(7) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.398(7) . ?
C8A C13A 1.427(7) . ?
C9A C10A 1.450(7) . ?
C10A C11A 1.377(7) . ?
C10A C14A 1.511(8) . ?
C11A C12A 1.418(8) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.367(8) . ?
C12A C18A 1.541(7) . ?
C13A H13A 0.9500 . ?
C14A C17A 1.520(8) . ?
C14A C15A 1.532(9) . ?
C14A C16A 1.542(8) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A C19A 1.528(8) . ?
C18A C20A 1.531(9) . ?
C18A C21A 1.542(9) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
O2A C28A 1.318(6) . ?
N2A C22A 1.291(6) . ?
C22A C23A 1.432(7) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.410(7) . ?
C23A C28A 1.414(7) . ?
C24A C25A 1.372(8) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.404(8) . ?
C25A C33A 1.539(7) . ?
C26A C27A 1.377(7) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.425(8) . ?
C27A C29A 1.543(7) . ?
C29A C30A 1.525(8) . ?
C29A C32A 1.537(8) . ?
C29A C31A 1.548(8) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C34A 1.529(9) . ?
C33A C36A 1.532(8) . ?
C33A C35A 1.542(9) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
N3A C40A 1.476(7) . ?
N3A H3NA 0.909(10) . ?
C40A C41A 1.517(8) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A C46A 1.357(8) . ?
C41A C42A 1.417(8) . ?
C42A C43A 1.369(8) . ?
C42A H42A 0.9500 . ?
C43A O3A 1.380(7) . ?
C43A C44A 1.392(8) . ?
C44A C45A 1.373(8) . ?
C44A H44A 0.9500 . ?
C45A O4A 1.359(7) . ?
C45A C46A 1.404(8) . ?
C46A H46A 0.9500 . ?
O3A C47A 1.416(9) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
O4A C48A 1.439(7) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
Cu1B O2B 1.943(4) . ?
Cu1B O1B 1.953(3) . ?
Cu1B N2B 1.993(4) . ?
Cu1B N1B 1.996(4) . ?
Cu1B N3B 2.464(4) . ?
O1B C9B 1.295(6) . ?
N1B C7B 1.284(6) . ?
N1B C1B 1.473(7) . ?
C1B C2B 1.517(7) . ?
C1B C6B 1.542(7) . ?
C1B H1BA 1.0000 . ?
C2B C3B 1.506(7) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B N2B 1.485(6) . ?
C3B C4B 1.547(7) . ?
C3B H3BA 1.0000 . ?
C4B C5B 1.521(7) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B N3B 1.482(7) . ?
C5B C6B 1.525(7) . ?
C5B H5BA 1.0000 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8B 1.418(7) . ?
C7B H7B 0.9500 . ?
C8B C13B 1.416(7) . ?
C8B C9B 1.425(7) . ?
C9B C10B 1.431(7) . ?
C10B C11B 1.380(7) . ?
C10B C14B 1.551(7) . ?
C11B C12B 1.410(8) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.364(8) . ?
C12B C18B 1.531(7) . ?
C13B H13B 0.9500 . ?
C14B C17B 1.512(8) . ?
C14B C15B 1.539(8) . ?
C14B C16B 1.542(8) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B C19B 1.524(8) . ?
C18B C20B 1.527(8) . ?
C18B C21B 1.552(9) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
O2B C28B 1.312(6) . ?
N2B C22B 1.287(6) . ?
C22B C23B 1.432(7) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.410(7) . ?
C23B C28B 1.420(8) . ?
C24B C25B 1.356(7) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.407(8) . ?
C25B C33B 1.539(7) . ?
C26B C27B 1.387(7) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.423(8) . ?
C27B C29B 1.543(8) . ?
C29B C31B 1.524(9) . ?
C29B C32B 1.541(9) . ?
C29B C30B 1.547(8) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C35B 1.522(8) . ?
C33B C36B 1.524(8) . ?
C33B C34B 1.529(8) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
N3B C40B 1.488(7) . ?
N3B H3NB 0.905(10) . ?
C40B C41B 1.506(7) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B C46B 1.374(8) . ?
C41B C42B 1.399(8) . ?
C42B C43B 1.385(8) . ?
C42B H42B 0.9500 . ?
C43B O4B 1.376(7) . ?
C43B C44B 1.383(8) . ?
C44B C45B 1.378(8) . ?
C44B H44B 0.9500 . ?
C45B O3B 1.372(7) . ?
C45B C46B 1.394(8) . ?
C46B H46B 0.9500 . ?
O3B C48B 1.441(7) . ?
C47B O4B 1.417(9) . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
O1SA C2SA 1.431(9) . ?
C2SA C1SA 1.469(10) . ?
C2SA C3SA 1.488(10) . ?
C2SA H2SB 1.0000 . ?
C1SA H1S1 0.9800 . ?
C1SA H1S2 0.9800 . ?
C1SA H1S3 0.9800 . ?
C3SA H3S1 0.9800 . ?
C3SA H3S2 0.9800 . ?
C3SA H3S3 0.9800 . ?
O2SA C5SB 1.438(14) . ?
O2SA C5SA 1.496(15) . ?
C5SA C4SA 1.517(16) . ?
C5SA C6SA 1.533(14) . ?
C5SA H5SA 1.0000 . ?
C4SA H4S1 0.9800 . ?
C4SA H4S2 0.9800 . ?
C4SA H4S3 0.9800 . ?
C5SB C4SB 1.503(16) . ?
C5SB C6SA 1.516(15) . ?
C5SB H5SB 1.0000 . ?
C4SB H4S4 0.9800 . ?
C4SB H4S5 0.9800 . ?
C4SB H4S6 0.9800 . ?
C6SA H6S1 0.9800 . ?
C6SA H6S2 0.9800 . ?
C6SA H6S3 0.9800 . ?
C6SA H6S4 0.9800 . ?
C6SA H6S5 0.9800 . ?
C6SA H6S6 0.9800 . ?
