#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:04:25 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178593 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/04/4070471.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_4070471
loop_
_publ_author_name
'Oguadinma, Paul O.'
'Schaper, Frank'
_publ_section_title
;
 π Back-Bonding in Dibenzyl-β-diketiminato Copper Olefin Complexes
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6721
_journal_paper_doi               10.1021/om900840f
_journal_volume                  28
_journal_year                    2009
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C52 H52 Cu2 N4'
_chemical_formula_sum            'C52 H52 Cu2 N4'
_chemical_formula_weight         860.06
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.520(6)
_cell_angle_beta                 98.623(6)
_cell_angle_gamma                105.864(5)
_cell_formula_units_Z            4
_cell_length_a                   11.317(2)
_cell_length_b                   11.331(2)
_cell_length_c                   36.015(7)
_cell_measurement_reflns_used    8413
_cell_measurement_temperature    150
_cell_measurement_theta_max      65.33
_cell_measurement_theta_min      2.50
_cell_volume                     4366.7(14)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.113
_diffrn_reflns_av_sigmaI/netI    0.1386
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            52791
_diffrn_reflns_theta_full        68.64
_diffrn_reflns_theta_max         68.64
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.617
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00153(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         15547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.2164
_refine_ls_R_factor_gt           0.1084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1726P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2739
_refine_ls_wR_factor_ref         0.3258
_reflns_number_gt                5520
_reflns_number_total             15547
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om900840f_si_001.cif
_cod_data_source_block           comp6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (136
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (187 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4366.7(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4070471
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
Cu1 Cu 0.52317(9) 0.78759(11) 0.31662(3) 0.0665(4) Uani 1 1 d .
Cu2 Cu 0.67911(10) 0.90839(11) 0.37692(3) 0.0701(4) Uani 1 1 d .
Cu3 Cu 0.01673(10) 0.19749(11) 0.11588(3) 0.0695(4) Uani 1 1 d .
Cu4 Cu 0.15636(9) 0.30880(11) 0.18044(3) 0.0665(4) Uani 1 1 d .
N1 N 0.6347(6) 1.0452(6) 0.3992(2) 0.070(2) Uani 1 1 d .
N2 N 0.6943(6) 0.8211(6) 0.42003(19) 0.071(2) Uani 1 1 d .
N3 N 0.3851(5) 0.8438(6) 0.29519(18) 0.0623(18) Uani 1 1 d .
N4 N 0.4323(6) 0.6198(5) 0.32027(19) 0.0628(18) Uani 1 1 d .
N5 N 0.0033(7) 0.2885(6) 0.0730(2) 0.074(2) Uani 1 1 d .
N6 N 0.0742(6) 0.0703(6) 0.0930(2) 0.070(2) Uani 1 1 d .
N7 N 0.2900(6) 0.2511(6) 0.20488(18) 0.0625(18) Uani 1 1 d .
N8 N 0.2454(6) 0.4794(6) 0.1806(2) 0.0681(19) Uani 1 1 d .
C1 C 0.5645(8) 1.1530(8) 0.4501(3) 0.091(3) Uani 1 1 d .
H1A H 0.6265 1.2305 0.4478 0.136 Uiso 1 1 calc R
H1B H 0.5593 1.1454 0.4768 0.136 Uiso 1 1 calc R
H1C H 0.4829 1.1526 0.4363 0.136 Uiso 1 1 calc R
C2 C 0.6026(8) 1.0462(10) 0.4339(3) 0.078(3) Uani 1 1 d .
C3 C 0.6065(9) 0.9480(11) 0.4560(3) 0.096(3) Uani 1 1 d .
H3A H 0.5702 0.9519 0.4780 0.115 Uiso 1 1 calc R
C4 C 0.6525(9) 0.8470(10) 0.4521(3) 0.088(3) Uani 1 1 d .
C5 C 0.6568(10) 0.7700(11) 0.4843(3) 0.122(4) Uani 1 1 d .
H5A H 0.6080 0.6845 0.4756 0.182 Uiso 1 1 calc R
H5B H 0.6218 0.8022 0.5047 0.182 Uiso 1 1 calc R
H5C H 0.7435 0.7728 0.4937 0.182 Uiso 1 1 calc R
C6 C 0.7715(11) 1.2534(11) 0.3929(3) 0.094(3) Uani 1 1 d .
C7 C 0.7891(15) 1.3660(14) 0.3775(3) 0.147(5) Uani 1 1 d .
H7A H 0.7230 1.3822 0.3610 0.176 Uiso 1 1 calc R
C8 C 0.905(2) 1.4543(18) 0.3867(5) 0.212(12) Uani 1 1 d .
H8A H 0.9150 1.5355 0.3798 0.254 Uiso 1 1 calc R
C9 C 1.0065(18) 1.424(3) 0.4061(7) 0.224(16) Uani 1 1 d .
H9A H 1.0888 1.4769 0.4084 0.269 Uiso 1 1 calc R
C10 C 0.9845(15) 1.3154(17) 0.4219(5) 0.171(8) Uani 1 1 d .
H10A H 1.0513 1.2993 0.4381 0.206 Uiso 1 1 calc R
C11 C 0.8692(10) 1.2272(11) 0.4153(3) 0.106(4) Uani 1 1 d .
H11A H 0.8578 1.1510 0.4260 0.127 Uiso 1 1 calc R
C12 C 0.6474(8) 1.1599(8) 0.3811(2) 0.075(3) Uani 1 1 d .
H12A H 0.5818 1.1970 0.3871 0.090 Uiso 1 1 calc R
H12B H 0.6328 1.1393 0.3533 0.090 Uiso 1 1 calc R
C13 C 0.8849(10) 0.7556(11) 0.4442(3) 0.083(3) Uani 1 1 d .
C14 C 0.9592(10) 0.8752(12) 0.4504(3) 0.099(3) Uani 1 1 d .
H14A H 0.9277 0.9383 0.4403 0.119 Uiso 1 1 calc R
C15 C 1.0795(11) 0.9066(12) 0.4712(3) 0.113(4) Uani 1 1 d .
H15A H 1.1281 0.9905 0.4765 0.135 Uiso 1 1 calc R
C16 C 1.1258(13) 0.8151(17) 0.4838(4) 0.137(6) Uani 1 1 d .
H16A H 1.2088 0.8350 0.4972 0.164 Uiso 1 1 calc R
C17 C 1.0553(17) 0.6956(18) 0.4775(4) 0.172(7) Uani 1 1 d .
H17A H 1.0898 0.6330 0.4865 0.207 Uiso 1 1 calc R
C18 C 0.9326(13) 0.6631(11) 0.4580(3) 0.124(4) Uani 1 1 d .
H18A H 0.8828 0.5795 0.4542 0.149 Uiso 1 1 calc R
C19 C 0.7537(8) 0.7214(8) 0.4214(3) 0.080(3) Uani 1 1 d .
H19A H 0.7567 0.6919 0.3952 0.096 Uiso 1 1 calc R
H19B H 0.7007 0.6519 0.4321 0.096 Uiso 1 1 calc R
C20 C 0.1790(7) 0.8086(8) 0.2547(2) 0.085(3) Uani 1 1 d .
H20A H 0.2145 0.8586 0.2356 0.127 Uiso 1 1 calc R
H20B H 0.1482 0.8590 0.2718 0.127 Uiso 1 1 calc R
H20C H 0.1099 0.7381 0.2422 0.127 Uiso 1 1 calc R
C21 C 0.2780(8) 0.7625(9) 0.2768(2) 0.072(2) Uani 1 1 d .
C22 C 0.2549(7) 0.6358(9) 0.2777(2) 0.071(3) Uani 1 1 d .
H22A H 0.1847 0.5876 0.2601 0.085 Uiso 1 1 calc R
C23 C 0.3175(8) 0.5670(9) 0.3001(3) 0.077(3) Uani 1 1 d .
C24 C 0.2515(7) 0.4312(8) 0.3008(3) 0.089(3) Uani 1 1 d .
H24A H 0.3086 0.3822 0.2969 0.134 Uiso 1 1 calc R
H24B H 0.1782 0.4054 0.2807 0.134 Uiso 1 1 calc R
H24C H 0.2251 0.4186 0.3254 0.134 Uiso 1 1 calc R
C25 C 0.3174(7) 1.0072(8) 0.3299(3) 0.073(3) Uani 1 1 d .
C26 C 0.3165(8) 0.9537(9) 0.3633(3) 0.082(3) Uani 1 1 d .
H26A H 0.3610 0.8945 0.3678 0.098 Uiso 1 1 calc R
C27 C 0.2521(9) 0.9845(10) 0.3904(3) 0.095(3) Uani 1 1 d .
H27A H 0.2496 0.9443 0.4128 0.114 Uiso 1 1 calc R
C28 C 0.1917(9) 1.0735(10) 0.3848(3) 0.098(3) Uani 1 1 d .
H28A H 0.1497 1.0970 0.4037 0.118 Uiso 1 1 calc R
C29 C 0.1922(9) 1.1281(10) 0.3522(4) 0.110(4) Uani 1 1 d .
H29A H 0.1486 1.1883 0.3483 0.131 Uiso 1 1 calc R
C30 C 0.2554(8) 1.0977(8) 0.3241(3) 0.086(3) Uani 1 1 d .
H30A H 0.2562 1.1375 0.3016 0.104 Uiso 1 1 calc R
C31 C 0.3889(7) 0.9739(8) 0.2993(2) 0.072(2) Uani 1 1 d .
H31A H 0.3532 0.9955 0.2748 0.086 Uiso 1 1 calc R
H31B H 0.4771 1.0245 0.3058 0.086 Uiso 1 1 calc R
C32 C 0.4301(8) 0.5362(10) 0.3839(3) 0.085(3) Uani 1 1 d .
C33 C 0.4297(10) 0.4367(11) 0.4047(4) 0.124(4) Uani 1 1 d .
H33A H 0.4582 0.3714 0.3951 0.149 Uiso 1 1 calc R
C34 C 0.3889(13) 0.4313(14) 0.4386(4) 0.160(6) Uani 1 1 d .
H34A H 0.3901 0.3628 0.4525 0.192 Uiso 1 1 calc R
C35 C 0.3467(11) 0.5237(14) 0.4526(4) 0.136(5) Uani 1 1 d .
H35A H 0.3199 0.5189 0.4764 0.163 Uiso 1 1 calc R
C36 C 0.3417(10) 0.6238(11) 0.4333(3) 0.110(4) Uani 1 1 d .
H36A H 0.3098 0.6862 0.4431 0.132 Uiso 1 1 calc R
C37 C 0.3849(9) 0.6311(9) 0.3988(3) 0.093(3) Uani 1 1 d .
H37A H 0.3839 0.7002 0.3852 0.111 Uiso 1 1 calc R
C38 C 0.4842(7) 0.5450(8) 0.3473(3) 0.076(3) Uani 1 1 d .
H38A H 0.5758 0.5816 0.3538 0.091 Uiso 1 1 calc R
H38B H 0.4681 0.4606 0.3347 0.091 Uiso 1 1 calc R
C39 C 0.7867(7) 0.7405(8) 0.3243(2) 0.066(2) Uani 1 1 d .
C40 C 0.9159(7) 0.7861(8) 0.3378(3) 0.080(3) Uani 1 1 d .
H40A H 0.9492 0.8632 0.3530 0.096 Uiso 1 1 calc R
C41 C 0.9941(8) 0.7170(10) 0.3287(3) 0.093(3) Uani 1 1 d .
H41A H 1.0813 0.7478 0.3376 0.112 Uiso 1 1 calc R
C42 C 0.9476(8) 0.6065(10) 0.3075(3) 0.091(3) Uani 1 1 d .
H42A H 1.0026 0.5611 0.3014 0.109 Uiso 1 1 calc R
C43 C 0.8209(8) 0.5589(8) 0.2945(2) 0.079(3) Uani 1 1 d .
H43A H 0.7887 0.4810 0.2798 0.095 Uiso 1 1 calc R
C44 C 0.7409(7) 0.6267(8) 0.3032(2) 0.072(2) Uani 1 1 d .
H44A H 0.6536 0.5942 0.2946 0.087 Uiso 1 1 calc R
C45 C 0.7267(7) 1.0249(7) 0.3006(3) 0.057(2) Uani 1 1 d .
C46 C 0.6685(7) 1.0263(8) 0.2642(3) 0.070(2) Uani 1 1 d .
H46A H 0.5965 0.9609 0.2534 0.084 Uiso 1 1 calc R
C47 C 0.7142(8) 1.1230(10) 0.2428(3) 0.082(3) Uani 1 1 d .
H47A H 0.6744 1.1221 0.2176 0.099 Uiso 1 1 calc R
C48 C 0.8181(9) 1.2203(9) 0.2588(3) 0.085(3) Uani 1 1 d .
H48A H 0.8484 1.2868 0.2447 0.102 Uiso 1 1 calc R
C49 C 0.8768(9) 1.2199(9) 0.2950(3) 0.089(3) Uani 1 1 d .
H49A H 0.9479 1.2862 0.3058 0.107 Uiso 1 1 calc R
C50 C 0.8332(7) 1.1233(8) 0.3162(3) 0.073(2) Uani 1 1 d .
H50A H 0.8751 1.1237 0.3412 0.087 Uiso 1 1 calc R
C51 C 0.7025(6) 0.8174(8) 0.3313(2) 0.064(2) Uani 1 1 d .
C52 C 0.6823(6) 0.9202(8) 0.3229(2) 0.060(2) Uani 1 1 d .
C60 C 0.0447(9) 0.3485(8) 0.0101(3) 0.100(3) Uani 1 1 d .
H60A H 0.0829 0.4353 0.0200 0.150 Uiso 1 1 calc R
H60B H -0.0432 0.3358 -0.0007 0.150 Uiso 1 1 calc R
H60C H 0.0886 0.3263 -0.0095 0.150 Uiso 1 1 calc R
C61 C 0.0539(8) 0.2672(9) 0.0422(3) 0.080(3) Uani 1 1 d .
C62 C 0.1111(8) 0.1776(9) 0.0379(3) 0.078(3) Uani 1 1 d .
H62A H 0.1554 0.1823 0.0173 0.094 Uiso 1 1 calc R
C63 C 0.1140(7) 0.0790(9) 0.0595(3) 0.074(3) Uani 1 1 d .
C64 C 0.1618(8) -0.0215(8) 0.0431(2) 0.088(3) Uani 1 1 d .
H64A H 0.2336 -0.0293 0.0606 0.132 Uiso 1 1 calc R
H64B H 0.1872 -0.0003 0.0189 0.132 Uiso 1 1 calc R
H64C H 0.0956 -0.1000 0.0390 0.132 Uiso 1 1 calc R
C67 C -0.2098(14) 0.3052(15) 0.0542(3) 0.110(4) Uani 1 1 d .
C68 C -0.2926(16) 0.3746(15) 0.0474(4) 0.149(6) Uani 1 1 d .
H68A H -0.2624 0.4618 0.0526 0.179 Uiso 1 1 calc R
C69 C -0.418(3) 0.321(3) 0.0332(7) 0.225(17) Uani 1 1 d .
H69A H -0.4727 0.3709 0.0276 0.270 Uiso 1 1 calc R
C70 C -0.4604(19) 0.202(2) 0.0278(6) 0.193(13) Uani 1 1 d .
H70A H -0.5475 0.1656 0.0197 0.231 Uiso 1 1 calc R
C71 C -0.3831(14) 0.1223(14) 0.0332(3) 0.147(5) Uani 1 1 d .
H71A H -0.4141 0.0350 0.0282 0.177 Uiso 1 1 calc R
C72 C -0.2550(11) 0.1846(15) 0.0470(3) 0.121(4) Uani 1 1 d .
H72A H -0.1987 0.1361 0.0512 0.146 Uiso 1 1 calc R
C73 C -0.0766(11) 0.3730(10) 0.0713(3) 0.103(3) Uani 1 1 d .
H73A H -0.0442 0.4403 0.0560 0.123 Uiso 1 1 calc R
H73B H -0.0736 0.4105 0.0971 0.123 Uiso 1 1 calc R
C74 C -0.0559(9) -0.1412(9) 0.0982(3) 0.075(3) Uani 1 1 d .
C75 C -0.0783(11) -0.2502(11) 0.1151(3) 0.099(3) Uani 1 1 d .
H75A H -0.0125 -0.2635 0.1325 0.119 Uiso 1 1 calc R
C76 C -0.1915(15) -0.3401(11) 0.1078(4) 0.131(5) Uani 1 1 d .
H76A H -0.2039 -0.4142 0.1196 0.158 Uiso 1 1 calc R
C77 C -0.2877(12) -0.3179(13) 0.0823(4) 0.133(5) Uani 1 1 d .
H77A H -0.3675 -0.3770 0.0773 0.160 Uiso 1 1 calc R
C78 C -0.2680(11) -0.2102(12) 0.0641(3) 0.122(4) Uani 1 1 d .
H78A H -0.3332 -0.1963 0.0467 0.146 Uiso 1 1 calc R
C79 C -0.1517(10) -0.1246(10) 0.0721(3) 0.092(3) Uani 1 1 d .
H79A H -0.1370 -0.0523 0.0594 0.110 Uiso 1 1 calc R
C80 C 0.0667(7) -0.0421(9) 0.1107(2) 0.078(3) Uani 1 1 d .
H80A H 0.0796 -0.0221 0.1384 0.094 Uiso 1 1 calc R
H80B H 0.1351 -0.0751 0.1049 0.094 Uiso 1 1 calc R
C81 C 0.4283(8) 0.6651(8) 0.2026(3) 0.091(3) Uani 1 1 d .
H81A H 0.3693 0.7142 0.2031 0.137 Uiso 1 1 calc R
H81B H 0.4665 0.6777 0.1799 0.137 Uiso 1 1 calc R
H81C H 0.4934 0.6910 0.2251 0.137 Uiso 1 1 calc R
C82 C 0.3588(8) 0.5278(9) 0.2020(3) 0.074(3) Uani 1 1 d .
C83 C 0.4203(7) 0.4607(9) 0.2244(3) 0.075(3) Uani 1 1 d .
H83A H 0.4898 0.5082 0.2424 0.090 Uiso 1 1 calc R
C84 C 0.3947(8) 0.3323(10) 0.2243(2) 0.071(3) Uani 1 1 d .
C85 C 0.4930(7) 0.2871(8) 0.2472(2) 0.083(3) Uani 1 1 d .
H85A H 0.4544 0.2295 0.2641 0.125 Uiso 1 1 calc R
H85B H 0.5565 0.3575 0.2622 0.125 Uiso 1 1 calc R
H85C H 0.5322 0.2450 0.2302 0.125 Uiso 1 1 calc R
C86 C 0.2619(8) 0.5619(10) 0.1181(3) 0.083(3) Uani 1 1 d .
C87 C 0.3137(10) 0.4714(10) 0.1066(3) 0.126(4) Uani 1 1 d .
H87A H 0.3143 0.4062 0.1219 0.151 Uiso 1 1 calc R
C88 C 0.3644(13) 0.4708(14) 0.0740(4) 0.153(6) Uani 1 1 d .
H88A H 0.4000 0.4072 0.0675 0.184 Uiso 1 1 calc R
C89 C 0.3630(12) 0.5600(17) 0.0520(4) 0.142(6) Uani 1 1 d .
H89A H 0.3961 0.5593 0.0293 0.170 Uiso 1 1 calc R
C90 C 0.3136(10) 0.6542(12) 0.0618(4) 0.122(4) Uani 1 1 d .
H90A H 0.3167 0.7196 0.0463 0.146 Uiso 1 1 calc R
C91 C 0.2586(9) 0.6542(11) 0.0945(3) 0.103(3) Uani 1 1 d .
H91A H 0.2200 0.7161 0.1003 0.124 Uiso 1 1 calc R
C92 C 0.2012(7) 0.5540(8) 0.1529(3) 0.077(3) Uani 1 1 d .
H92A H 0.2165 0.6386 0.1652 0.093 Uiso 1 1 calc R
H92B H 0.1099 0.5187 0.1449 0.093 Uiso 1 1 calc R
C93 C 0.3596(7) 0.0856(9) 0.1733(3) 0.068(2) Uani 1 1 d .
C94 C 0.4103(8) -0.0121(8) 0.1786(3) 0.083(3) Uani 1 1 d .
H94A H 0.4014 -0.0542 0.2005 0.099 Uiso 1 1 calc R
C95 C 0.4747(9) -0.0488(10) 0.1518(4) 0.107(4) Uani 1 1 d .
H95A H 0.5077 -0.1166 0.1554 0.129 Uiso 1 1 calc R
C96 C 0.4908(9) 0.0118(10) 0.1202(3) 0.093(3) Uani 1 1 d .
H96A H 0.5348 -0.0131 0.1021 0.112 Uiso 1 1 calc R
C97 C 0.4422(8) 0.1081(9) 0.1154(3) 0.087(3) Uani 1 1 d .
H97A H 0.4547 0.1523 0.0940 0.104 Uiso 1 1 calc R
C98 C 0.3747(7) 0.1436(9) 0.1410(3) 0.084(3) Uani 1 1 d .
H98A H 0.3384 0.2088 0.1363 0.100 Uiso 1 1 calc R
C99 C 0.2854(7) 0.1223(8) 0.2016(2) 0.067(2) Uani 1 1 d .
H99A H 0.1972 0.0724 0.1943 0.081 Uiso 1 1 calc R
H99B H 0.3170 0.1013 0.2268 0.081 Uiso 1 1 calc R
C100 C -0.0512(8) 0.0675(8) 0.1890(3) 0.069(2) Uani 1 1 d .
C101 C -0.0022(8) 0.0608(9) 0.2256(3) 0.073(3) Uani 1 1 d .
H10B H 0.0696 0.1242 0.2377 0.088 Uiso 1 1 calc R
C102 C -0.0533(9) -0.0350(10) 0.2457(3) 0.083(3) Uani 1 1 d .
H10C H -0.0201 -0.0349 0.2716 0.100 Uiso 1 1 calc R
C103 C -0.1535(10) -0.1309(9) 0.2274(4) 0.089(3) Uani 1 1 d .
H10D H -0.1876 -0.1990 0.2405 0.107 Uiso 1 1 calc R
C104 C -0.2040(8) -0.1280(9) 0.1905(3) 0.086(3) Uani 1 1 d .
H10E H -0.2722 -0.1944 0.1779 0.103 Uiso 1 1 calc R
C105 C -0.1542(8) -0.0257(9) 0.1709(3) 0.084(3) Uani 1 1 d .
H10F H -0.1912 -0.0213 0.1458 0.100 Uiso 1 1 calc R
C106 C -0.1066(7) 0.3538(8) 0.1680(2) 0.060(2) Uani 1 1 d .
C107 C -0.2339(8) 0.3093(8) 0.1538(2) 0.076(3) Uani 1 1 d .
H10G H -0.2666 0.2333 0.1380 0.092 Uiso 1 1 calc R
C108 C -0.3127(8) 0.3781(9) 0.1629(3) 0.079(3) Uani 1 1 d .
H10H H -0.3992 0.3489 0.1528 0.095 Uiso 1 1 calc R
C109 C -0.2692(8) 0.4852(9) 0.1859(3) 0.084(3) Uani 1 1 d .
H10I H -0.3254 0.5287 0.1923 0.101 Uiso 1 1 calc R
C110 C -0.1423(8) 0.5319(8) 0.2001(2) 0.080(3) Uani 1 1 d .
H11B H -0.1107 0.6082 0.2157 0.096 Uiso 1 1 calc R
C111 C -0.0618(8) 0.4640(8) 0.1908(2) 0.070(2) Uani 1 1 d .
H11C H 0.0250 0.4948 0.2004 0.084 Uiso 1 1 calc R
C112 C -0.0023(6) 0.1735(7) 0.1685(2) 0.056(2) Uani 1 1 d .
C113 C -0.0211(6) 0.2793(8) 0.1612(2) 0.058(2) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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_publ_flag
N3 CU1 N4 98.1(3) y
N3 CU1 C51 149.4(3) y
N4 CU1 C51 112.1(3) y
N3 CU1 C52 111.3(3) y
N4 CU1 C52 150.5(3) y
C51 CU1 C52 38.4(3) y
N3 CU1 CU2 121.0(2) y
N4 CU1 CU2 117.0(2) y
C51 CU1 CU2 48.6(2) y
C52 CU1 CU2 48.0(2) y
N2 CU2 N1 99.2(3) y
N2 CU2 C52 149.9(3) y
N1 CU2 C52 110.8(3) y
N2 CU2 C51 111.6(4) y
N1 CU2 C51 148.9(4) y
C52 CU2 C51 38.3(3) y
N2 CU2 CU1 117.1(2) y
N1 CU2 CU1 114.6(2) y
C52 CU2 CU1 48.5(2) y
C51 CU2 CU1 47.6(2) y
N5 CU3 N6 97.9(3) y
N5 CU3 C112 150.3(3) y
N6 CU3 C112 111.8(3) y
N5 CU3 C113 111.8(3) y
N6 CU3 C113 150.1(4) y
C112 CU3 C113 38.7(3) y
N5 CU3 CU4 120.1(2) y
N6 CU3 CU4 114.1(2) y
C112 CU3 CU4 48.5(2) y
C113 CU3 CU4 47.5(2) y
N8 CU4 N7 99.2(3) y
N8 CU4 C113 110.8(3) y
N7 CU4 C113 149.5(3) y
N8 CU4 C112 149.6(3) y
N7 CU4 C112 111.2(3) y
C113 CU4 C112 38.8(3) y
N8 CU4 CU3 116.2(2) y
N7 CU4 CU3 121.7(2) y
C113 CU4 CU3 48.6(2) y
C112 CU4 CU3 47.8(2) y
C2 N1 C12 116.4(7) y
C2 N1 CU2 122.0(7) y
C12 N1 CU2 121.3(5) y
C4 N2 C19 114.6(8) y
C4 N2 CU2 122.9(7) y
C19 N2 CU2 122.5(6) y
C21 N3 C31 117.4(7) y
C21 N3 CU1 120.6(6) y
C31 N3 CU1 121.9(5) y
C23 N4 C38 117.3(7) y
C23 N4 CU1 121.9(6) y
C38 N4 CU1 120.7(5) y
C61 N5 C73 118.8(8) y
C61 N5 CU3 121.4(7) y
C73 N5 CU3 119.4(6) y
C63 N6 C80 118.4(7) y
C63 N6 CU3 122.0(6) y
C80 N6 CU3 119.4(6) y
C84 N7 C99 117.8(7) y
C84 N7 CU4 120.1(6) y
C99 N7 CU4 122.0(5) y
C82 N8 C92 118.0(7) y
C82 N8 CU4 120.8(6) y
C92 N8 CU4 120.4(6) y
C2 C1 H1A 109.5 ?
C2 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
C2 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
N1 C2 C3 120.6(9) y
N1 C2 C1 120.8(9) y
C3 C2 C1 118.6(9) y
C4 C3 C2 133.2(9) y
C4 C3 H3A 113.4 ?
C2 C3 H3A 113.4 ?
N2 C4 C3 120.2(9) y
N2 C4 C5 121.4(9) y
C3 C4 C5 118.4(9) y
C4 C5 H5A 109.5 ?
C4 C5 H5B 109.5 ?
H5A C5 H5B 109.5 ?
C4 C5 H5C 109.5 ?
H5A C5 H5C 109.5 ?
H5B C5 H5C 109.5 ?
C11 C6 C7 120.6(12) y
C7 C6 C12 117.2(13) y
C8 C7 C6 119.1(16) y
C8 C7 H7A 120.5 ?
C6 C7 H7A 120.5 ?
C9 C8 C7 120(2) y
C9 C8 H8A 120 ?
C7 C8 H8A 120 ?
C10 C9 C8 118.1(19) y
C10 C9 H9A 120.9 ?
C8 C9 H9A 120.9 ?
C9 C10 C11 123(2) y
C9 C10 H10A 118.4 ?
C11 C10 H10A 118.4 ?
C6 C11 C10 117.9(14) y
C6 C11 H11A 121 ?
C10 C11 H11A 121 ?
N1 C12 C6 114.1(8) y
N1 C12 H12A 108.7 ?
C6 C12 H12A 108.7 ?
N1 C12 H12B 108.7 ?
C6 C12 H12B 108.7 ?
H12A C12 H12B 107.6 ?
C18 C13 C19 119.4(11) y
C13 C14 C15 121.7(12) y
C13 C14 H14A 119.1 ?
C15 C14 H14A 119.1 ?
C16 C15 C14 118.6(13) y
C16 C15 H15A 120.7 ?
C14 C15 H15A 120.7 ?
C15 C16 H16A 119.5 ?
C17 C16 H16A 119.5 ?
C16 C17 C18 120.9(15) y
C16 C17 H17A 119.5 ?
C18 C17 H17A 119.5 ?
C13 C18 C17 118.6(13) y
C13 C18 H18A 120.7 ?
C17 C18 H18A 120.7 ?
N2 C19 C13 115.3(8) y
N2 C19 H19A 108.5 ?
C13 C19 H19A 108.5 ?
N2 C19 H19B 108.5 ?
C13 C19 H19B 108.5 ?
H19A C19 H19B 107.5 ?
C21 C20 H20A 109.5 ?
C21 C20 H20B 109.5 ?
H20A C20 H20B 109.5 ?
C21 C20 H20C 109.5 ?
H20A C20 H20C 109.5 ?
H20B C20 H20C 109.5 ?
N3 C21 C22 122.1(8) y
N3 C21 C20 119.9(8) y
C22 C21 C20 117.9(8) y
C21 C22 C23 131.1(8) y
C21 C22 H22A 114.5 ?
C23 C22 H22A 114.5 ?
N4 C23 C22 121.0(8) y
N4 C23 C24 121.1(9) y
C22 C23 C24 117.9(8) y
C23 C24 H24A 109.5 ?
C23 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
C23 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
C26 C25 C30 118.9(9) y
C26 C25 C31 122.0(8) y
C30 C25 C31 119.0(9) y
C25 C26 C27 121.4(9) y
C25 C26 H26A 119.3 ?
C27 C26 H26A 119.3 ?
C28 C27 H27A 120.2 ?
C26 C27 H27A 120.2 ?
C29 C28 C27 120(1) y
C29 C28 H28A 120 ?
C27 C28 H28A 120 ?
C28 C29 C30 121.6(11) y
C28 C29 H29A 119.2 ?
C30 C29 H29A 119.2 ?
C25 C30 H30A 120.7 ?
C29 C30 H30A 120.7 ?
N3 C31 C25 113.9(7) y
N3 C31 H31A 108.8 ?
C25 C31 H31A 108.8 ?
N3 C31 H31B 108.8 ?
C25 C31 H31B 108.8 ?
H31A C31 H31B 107.7 ?
C34 C33 C32 121.1(11) y
C34 C33 H33A 119.5 ?
C32 C33 H33A 119.5 ?
C35 C34 C33 120.3(12) y
C35 C34 H34A 119.9 ?
C33 C34 H34A 119.9 ?
C34 C35 H35A 119 ?
C36 C35 H35A 119 ?
C35 C36 C37 118.2(11) y
C35 C36 H36A 120.9 ?
C37 C36 H36A 120.9 ?
C36 C37 H37A 119.7 ?
C32 C37 H37A 119.7 ?
N4 C38 C32 114.1(7) y
N4 C38 H38A 108.7 ?
C32 C38 H38A 108.7 ?
N4 C38 H38B 108.7 ?
C32 C38 H38B 108.7 ?
H38A C38 H38B 107.6 ?
C44 C39 C40 118.9(8) y
C44 C39 C51 121.0(7) y
C40 C39 C51 120.0(8) y
C41 C40 C39 119.2(9) y
C41 C40 H40A 120.4 ?
C39 C40 H40A 120.4 ?
C42 C41 C40 121.0(9) y
C42 C41 H41A 119.5 ?
C40 C41 H41A 119.5 ?
C41 C42 C43 120.7(9) y
C41 C42 H42A 119.6 ?
C43 C42 H42A 119.6 ?
C42 C43 C44 119.2(8) y
C42 C43 H43A 120.4 ?
C44 C43 H43A 120.4 ?
C39 C44 C43 120.9(8) y
C39 C44 H44A 119.6 ?
C43 C44 H44A 119.6 ?
C46 C45 C50 118.7(8) y
C46 C45 C52 121.4(8) y
C50 C45 C52 119.9(8) y
C45 C46 C47 120.9(9) y
C45 C46 H46A 119.6 ?
C47 C46 H46A 119.6 ?
C48 C47 H47A 120.1 ?
C46 C47 H47A 120.1 ?
C49 C48 H48A 120.1 ?
C47 C48 H48A 120.1 ?
C48 C49 C50 120.8(9) y
C48 C49 H49A 119.6 ?
C50 C49 H49A 119.6 ?
C49 C50 C45 120.0(9) y
C49 C50 H50A 120 ?
C45 C50 H50A 120 ?
C52 C51 C39 140.1(8) y
C52 C51 CU1 72.0(5) y
C39 C51 CU1 131.7(6) y
C52 C51 CU2 70.3(5) y
C39 C51 CU2 133.7(6) y
CU1 C51 CU2 83.8(3) y
C51 C52 C45 141.1(7) y
C51 C52 CU2 71.5(5) y
C45 C52 CU2 133.4(6) y
C51 C52 CU1 69.6(5) y
C45 C52 CU1 132.0(6) y
CU2 C52 CU1 83.4(3) y
C61 C60 H60A 109.5 ?
C61 C60 H60B 109.5 ?
H60A C60 H60B 109.5 ?
C61 C60 H60C 109.5 ?
H60A C60 H60C 109.5 ?
H60B C60 H60C 109.5 ?
C62 C61 N5 124.2(9) y
C62 C61 C60 117.8(9) y
N5 C61 C60 118.0(9) y
C61 C62 C63 129.2(9) y
C61 C62 H62A 115.4 ?
C63 C62 H62A 115.4 ?
N6 C63 C62 122.9(8) y
N6 C63 C64 120.2(9) y
C62 C63 C64 116.8(9) y
C63 C64 H64A 109.5 ?
C63 C64 H64B 109.5 ?
H64A C64 H64B 109.5 ?
C63 C64 H64C 109.5 ?
H64A C64 H64C 109.5 ?
H64B C64 H64C 109.5 ?
C72 C67 C68 117.3(16) y
C72 C67 C73 125.1(12) y
C68 C67 C73 117.5(15) y
C67 C68 C69 122.3(19) y
C67 C68 H68A 118.9 ?
C69 C68 H68A 118.9 ?
C70 C69 C68 119(3) y
C70 C69 H69A 120.7 ?
C68 C69 H69A 120.7 ?
C69 C70 C71 123(3) y
C69 C70 H70A 118.3 ?
C71 C70 H70A 118.3 ?
C70 C71 C72 114.2(16) y
C70 C71 H71A 122.9 ?
C72 C71 H71A 122.9 ?
C67 C72 H72A 118 ?
C71 C72 H72A 118 ?
N5 C73 C67 111.1(9) y
N5 C73 H73A 109.4 ?
C67 C73 H73A 109.4 ?
N5 C73 H73B 109.4 ?
C67 C73 H73B 109.4 ?
H73A C73 H73B 108 ?
C76 C75 C74 123.1(11) y
C76 C75 H75A 118.5 ?
C74 C75 H75A 118.5 ?
C75 C76 C77 117.5(12) y
C75 C76 H76A 121.3 ?
C77 C76 H76A 121.3 ?
C78 C77 C76 121.1(12) y
C78 C77 H77A 119.4 ?
C76 C77 H77A 119.4 ?
C79 C78 C77 118.6(11) y
C79 C78 H78A 120.7 ?
C77 C78 H78A 120.7 ?
C78 C79 C74 121.8(11) y
C78 C79 H79A 119.1 ?
C74 C79 H79A 119.1 ?
N6 C80 C74 114.0(8) y
N6 C80 H80A 108.8 ?
C74 C80 H80A 108.8 ?
N6 C80 H80B 108.8 ?
C74 C80 H80B 108.8 ?
H80A C80 H80B 107.7 ?
C82 C81 H81A 109.5 ?
C82 C81 H81B 109.5 ?
H81A C81 H81B 109.5 ?
C82 C81 H81C 109.5 ?
H81A C81 H81C 109.5 ?
H81B C81 H81C 109.5 ?
N8 C82 C83 123.7(9) y
N8 C82 C81 120.5(9) y
C83 C82 C81 115.7(9) y
C82 C83 C84 129.1(9) y
C82 C83 H83A 115.4 ?
C84 C83 H83A 115.4 ?
N7 C84 C83 123.7(8) y
N7 C84 C85 120.2(9) y
C83 C84 C85 116.1(8) y
C84 C85 H85A 109.5 ?
C84 C85 H85B 109.5 ?
H85A C85 H85B 109.5 ?
C84 C85 H85C 109.5 ?
H85A C85 H85C 109.5 ?
H85B C85 H85C 109.5 ?
C88 C87 C86 123.5(12) y
C88 C87 H87A 118.2 ?
C86 C87 H87A 118.2 ?
C89 C88 C87 119.2(14) y
C89 C88 H88A 120.4 ?
C87 C88 H88A 120.4 ?
C88 C89 H89A 119.7 ?
C90 C89 H89A 119.7 ?
C89 C90 H90A 119.7 ?
C91 C90 H90A 119.7 ?
C86 C91 H91A 120.6 ?
C90 C91 H91A 120.6 ?
N8 C92 C86 114.4(7) y
N8 C92 H92A 108.7 ?
C86 C92 H92A 108.7 ?
N8 C92 H92B 108.7 ?
C86 C92 H92B 108.7 ?
H92A C92 H92B 107.6 ?
C93 C94 H94A 119.9 ?
C95 C94 H94A 119.9 ?
C96 C95 H95A 119.5 ?
C94 C95 H95A 119.5 ?
C97 C96 H96A 120.8 ?
C95 C96 H96A 120.8 ?
C96 C97 H97A 119.2 ?
C98 C97 H97A 119.2 ?
C93 C98 C97 120.9(9) y
C93 C98 H98A 119.5 ?
C97 C98 H98A 119.5 ?
N7 C99 C93 114.9(7) y
N7 C99 H99A 108.5 ?
C93 C99 H99A 108.5 ?
N7 C99 H99B 108.5 ?
C93 C99 H99B 108.5 ?
H99A C99 H99B 107.5 ?
C101 C100 C105 119.2(9) y
C101 C100 C112 122.4(8) y
C105 C100 C112 118.3(9) y
C100 C101 H10B 118.8 ?
C102 C101 H10B 118.8 ?
C103 C102 H10C 120.7 ?
C101 C102 H10C 120.7 ?
C104 C103 H10D 119.8 ?
C102 C103 H10D 119.8 ?
C103 C104 C105 120.0(9) y
C103 C104 H10E 120 ?
C105 C104 H10E 120 ?
C100 C105 C104 119.2(9) y
C100 C105 H10F 120.4 ?
C104 C105 H10F 120.4 ?
C111 C106 C107 119.3(7) y
C111 C106 C113 119.9(7) y
C107 C106 C113 120.7(7) y
C106 C107 C108 119.0(8) y
C106 C107 H10G 120.5 ?
C108 C107 H10G 120.5 ?
C109 C108 C107 121.8(8) y
C109 C108 H10H 119.1 ?
C107 C108 H10H 119.1 ?
C108 C109 C110 120.1(8) y
C108 C109 H10I 120 ?
C110 C109 H10I 120 ?
C109 C110 C111 118.7(8) y
C109 C110 H11B 120.7 ?
C111 C110 H11B 120.7 ?
C106 C111 C110 121.1(8) y
C106 C111 H11C 119.4 ?
C110 C111 H11C 119.4 ?
C113 C112 C100 140.1(7) y
C113 C112 CU3 71.6(5) y
C100 C112 CU3 135.6(6) y
C113 C112 CU4 69.2(5) y
C100 C112 CU4 130.5(6) y
CU3 C112 CU4 83.7(3) y
C112 C113 C106 139.9(7) y
C112 C113 CU4 71.9(5) y
C106 C113 CU4 130.5(6) y
C112 C113 CU3 69.8(5) y
C106 C113 CU3 135.3(6) y
CU4 C113 CU3 84.0(3) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N3 1.919(6) y
Cu1 N4 1.922(6) y
Cu1 C51 1.948(7) y
Cu1 C52 1.977(8) y
Cu1 Cu2 2.6210(16) y
Cu2 N2 1.903(7) y
Cu2 N1 1.921(7) y
Cu2 C52 1.962(8) y
Cu2 C51 1.976(8) y
Cu3 N5 1.919(7) y
Cu3 N6 1.926(6) y
Cu3 C112 1.965(8) y
Cu3 C113 1.987(7) y
Cu3 Cu4 2.6351(16) y
Cu4 N8 1.919(6) y
Cu4 N7 1.924(6) y
Cu4 C113 1.952(7) y
Cu4 C112 1.985(7) y
N1 C2 1.354(10) y
N1 C12 1.472(9) y
N2 C4 1.358(10) y
N2 C19 1.464(9) y
N3 C21 1.352(9) y
N3 C31 1.460(9) y
N4 C23 1.347(10) y
N4 C38 1.488(9) y
N5 C61 1.36(1) y
N5 C73 1.484(11) y
N6 C63 1.349(10) y
N6 C80 1.446(10) y
N7 C84 1.347(9) y
N7 C99 1.443(9) y
N8 C82 1.343(10) y
N8 C92 1.466(9) y
C1 C2 1.504(11) y
C1 H1a 0.98 ?
C1 H1b 0.98 ?
C1 H1c 0.98 ?
C2 C3 1.413(12) y
C3 C4 1.388(12) y
C3 H3a 0.95 ?
C4 C5 1.496(12) y
C5 H5a 0.98 ?
C5 H5b 0.98 ?
C5 H5c 0.98 ?
C6 C11 1.380(13) y
C6 C7 1.399(14) y
C6 C12 1.492(12) y
C7 C8 1.396(19) y
C7 H7a 0.95 ?
C8 C9 1.39(3) y
C8 H8a 0.95 ?
C9 C10 1.36(3) y
C9 H9a 0.95 ?
C10 C11 1.387(16) y
C10 H10a 0.95 ?
C11 H11a 0.95 ?
C12 H12a 0.99 ?
C12 H12b 0.99 ?
C13 C14 1.369(12) y
C13 C18 1.389(12) y
C13 C19 1.520(12) y
C14 C15 1.392(13) y
C14 H14a 0.95 ?
C15 C16 1.356(16) y
C15 H15a 0.95 ?
C16 C17 1.356(18) y
C16 H16a 0.95 ?
C17 C18 1.398(16) y
C17 H17a 0.95 ?
C18 H18a 0.95 ?
C19 H19a 0.99 ?
C19 H19b 0.99 ?
C20 C21 1.506(11) y
C20 H20a 0.98 ?
C20 H20b 0.98 ?
C20 H20c 0.98 ?
C21 C22 1.390(11) y
C22 C23 1.403(11) y
C22 H22a 0.95 ?
C23 C24 1.520(11) y
C24 H24a 0.98 ?
C24 H24b 0.98 ?
C24 H24c 0.98 ?
C25 C26 1.383(11) y
C25 C30 1.401(11) y
C25 C31 1.546(11) y
C26 C27 1.385(12) y
C26 H26a 0.95 ?
C27 C28 1.373(12) y
C27 H27a 0.95 ?
C28 C29 1.362(13) y
C28 H28a 0.95 ?
C29 C30 1.401(13) y
C29 H29a 0.95 ?
C30 H30a 0.95 ?
C31 H31a 0.99 ?
C31 H31b 0.99 ?
C32 C33 1.390(12) y
C32 C37 1.420(12) y
C32 C38 1.533(11) y
C33 C34 1.370(15) y
C33 H33a 0.95 ?
C34 C35 1.364(15) y
C34 H34a 0.95 ?
C35 C36 1.375(14) y
C35 H35a 0.95 ?
C36 C37 1.402(12) y
C36 H36a 0.95 ?
C37 H37a 0.95 ?
C38 H38a 0.99 ?
C38 H38b 0.99 ?
C39 C44 1.379(10) y
C39 C40 1.408(10) y
C39 C51 1.494(10) y
C40 C41 1.392(12) y
C40 H40a 0.95 ?
C41 C42 1.354(11) y
C41 H41a 0.95 ?
C42 C43 1.382(11) y
C42 H42a 0.95 ?
C43 C44 1.395(10) y
C43 H43a 0.95 ?
C44 H44a 0.95 ?
C45 C46 1.379(10) y
C45 C50 1.414(10) y
C45 C52 1.49(1) y
C46 C47 1.405(11) y
C46 H46a 0.95 ?
C47 C48 1.392(11) y
C47 H47a 0.95 ?
C48 C49 1.374(11) y
C48 H48a 0.95 ?
C49 C50 1.394(11) y
C49 H49a 0.95 ?
C50 H50a 0.95 ?
C51 C52 1.291(10) y
C60 C61 1.529(12) y
C60 H60a 0.98 ?
C60 H60b 0.98 ?
C60 H60c 0.98 ?
C61 C62 1.358(12) y
C62 C63 1.405(11) y
C62 H62a 0.95 ?
C63 C64 1.513(10) y
C64 H64a 0.98 ?
C64 H64b 0.98 ?
C64 H64c 0.98 ?
C67 C72 1.316(14) y
C67 C68 1.384(15) y
C67 C73 1.507(16) y
C68 C69 1.39(3) y
C68 H68a 0.95 ?
C69 C70 1.30(3) y
C69 H69a 0.95 ?
C70 C71 1.42(2) y
C70 H70a 0.95 ?
C71 C72 1.424(15) y
C71 H71a 0.95 ?
C72 H72a 0.95 ?
C73 H73a 0.99 ?
C73 H73b 0.99 ?
C74 C79 1.385(12) y
C74 C75 1.388(12) y
C74 C80 1.513(11) y
C75 C76 1.379(13) y
C75 H75a 0.95 ?
C76 C77 1.402(15) y
C76 H76a 0.95 ?
C77 C78 1.401(15) y
C77 H77a 0.95 ?
C78 C79 1.382(12) y
C78 H78a 0.95 ?
C79 H79a 0.95 ?
C80 H80a 0.99 ?
C80 H80b 0.99 ?
C81 C82 1.536(11) y
C81 H81a 0.98 ?
C81 H81b 0.98 ?
C81 H81c 0.98 ?
C82 C83 1.384(11) y
C83 C84 1.403(11) y
C83 H83a 0.95 ?
C84 C85 1.506(11) y
C85 H85a 0.98 ?
C85 H85b 0.98 ?
C85 H85c 0.98 ?
C86 C87 1.384(12) y
C86 C91 1.392(12) y
C86 C92 1.512(11) y
C87 C88 1.381(15) y
C87 H87a 0.95 ?
C88 C89 1.326(16) y
C88 H88a 0.95 ?
C89 C90 1.383(16) y
C89 H89a 0.95 ?
C90 C91 1.414(14) y
C90 H90a 0.95 ?
C91 H91a 0.95 ?
C92 H92a 0.99 ?
C92 H92b 0.99 ?
C93 C98 1.379(11) y
C93 C94 1.390(11) y
C93 C99 1.522(10) y
C94 C95 1.402(12) y
C94 H94a 0.95 ?
C95 C96 1.374(13) y
C95 H95a 0.95 ?
C96 C97 1.358(12) y
C96 H96a 0.95 ?
C97 C98 1.391(11) y
C97 H97a 0.95 ?
C98 H98a 0.95 ?
C99 H99a 0.99 ?
C99 H99b 0.99 ?
C100 C101 1.366(11) y
C100 C105 1.382(11) y
C100 C112 1.472(11) y
C101 C102 1.385(11) y
C101 H10b 0.95 ?
C102 C103 1.384(12) y
C102 H10c 0.95 ?
C103 C104 1.374(12) y
C103 H10d 0.95 ?
C104 C105 1.420(12) y
C104 H10e 0.95 ?
C105 H10f 0.95 ?
C106 C111 1.376(10) y
C106 C107 1.394(10) y
C106 C113 1.484(10) y
C107 C108 1.396(11) y
C107 H10g 0.95 ?
C108 C109 1.351(11) y
C108 H10h 0.95 ?
C109 C110 1.391(11) y
C109 H10i 0.95 ?
C110 C111 1.406(10) y
C110 H11b 0.95 ?
C111 H11c 0.95 ?
C112 C113 1.308(10) y
