# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelx
_publcif_datablock.id            {8f51c448-9ae6-419f-9bdf-7a5775b62c69}

_diffrn_radiation_monochromator  'HELIOS optics'
#Added by publCIF




_symmetry_space_group_name_hall  '-P 1'
#Added by publCIF



_audit_update_record             
;
2014-04-15 # Formatted by publCIF

;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            3-CH3C(O)NH-TtBuCorrCu
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H50 Cu N5 O'
_chemical_formula_sum            'C51 H50 Cu N5 O'
_chemical_formula_weight         812.50

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7172(13)
_cell_length_b                   9.5695(16)
_cell_length_c                   26.860(5)
_cell_angle_alpha                88.821(7)
_cell_angle_beta                 89.825(9)
_cell_angle_gamma                71.559(6)
_cell_volume                     2125.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      5.59
_cell_measurement_theta_max      68.63

_exptl_crystal_description       fragment
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.059
_shelx_estimated_absorpt_T_min   0.689
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6434
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'

_exptl_special_details           ?

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS microfocus tube'
_diffrn_measurement_device_type  
;
Bruker Kappa D8 APEX-II DUO CCD diffractometer (with an Oxford Cryosystems
cryostream cooler)
;

_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20501
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         4.872
_diffrn_reflns_theta_max         68.627
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             7465
_reflns_number_gt                7011
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL Intrinsic Phasing (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0871P)²+7.1859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7465
_refine_ls_number_parameters     586
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.1892
_refine_ls_wR_factor_gt          0.1866
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.43327(5) 0.30494(5) 0.21719(2) 0.01647(17) Uani 1 1 d . . . . .
O1 O 0.2242(4) 0.6032(3) -0.01282(10) 0.0355(7) Uani 1 1 d . . . . .
N1 N 0.3427(3) 0.3589(3) 0.15277(10) 0.0179(6) Uani 1 1 d . . . . .
N2 N 0.2313(3) 0.3981(3) 0.24776(10) 0.0186(6) Uani 1 1 d . . . . .
N3 N 0.5426(3) 0.2072(3) 0.27509(11) 0.0191(6) Uani 1 1 d . . . . .
N4 N 0.6285(3) 0.2543(3) 0.18074(11) 0.0191(6) Uani 1 1 d . . . . .
N5 N 0.0844(4) 0.5779(3) 0.05638(12) 0.0256(7) Uani 1 1 d D . . . .
H5N H -0.011(3) 0.612(5) 0.0710(15) 0.031 Uiso 1 1 d D U . . .
C1 C 0.4498(4) 0.3424(4) 0.11509(12) 0.0189(7) Uani 1 1 d . . . . .
C2 C 0.3687(4) 0.4152(4) 0.07109(13) 0.0209(7) Uani 1 1 d . . . . .
H2 H 0.4147 0.4170 0.0391 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2102(4) 0.4824(4) 0.08455(13) 0.0218(7) Uani 1 1 d . . . . .
C4 C 0.1936(4) 0.4495(4) 0.13739(13) 0.0194(7) Uani 1 1 d . . . . .
C5 C 0.0687(4) 0.5009(4) 0.17120(13) 0.0191(7) Uani 1 1 d . . . . .
C6 C 0.0880(4) 0.4638(4) 0.22313(13) 0.0194(7) Uani 1 1 d . . . . .
C7 C -0.0413(4) 0.4828(4) 0.25753(14) 0.0235(7) Uani 1 1 d . . . . .
H7 H -0.1529 0.5282 0.2505 0.028 Uiso 1 1 calc R U . . .
C8 C 0.0236(4) 0.4241(4) 0.30263(14) 0.0262(8) Uani 1 1 d . . . . .
H8 H -0.0343 0.4208 0.3324 0.031 Uiso 1 1 calc R U . . .
C9 C 0.1946(4) 0.3690(4) 0.29631(13) 0.0238(7) Uani 1 1 d . . . . .
C10 C 0.3105(5) 0.2954(4) 0.33229(14) 0.0286(8) Uani 1 1 d . . . . .
C11 C 0.4761(4) 0.2307(4) 0.32245(13) 0.0242(8) Uani 1 1 d . . . . .
C12 C 0.6029(5) 0.1821(5) 0.35825(15) 0.0373(10) Uani 1 1 d . . . . .
H12 H 0.5907 0.1831 0.3934 0.045 Uiso 1 1 calc R U . . .
C13 C 0.7457(5) 0.1337(4) 0.33281(14) 0.0292(8) Uani 1 1 d . . . . .
H13 H 0.8507 0.0960 0.3471 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7081(4) 0.1501(4) 0.28075(13) 0.0215(7) Uani 1 1 d . . . . .
C15 C 0.8224(4) 0.1143(4) 0.24141(14) 0.0211(7) Uani 1 1 d . . . . .
C16 C 0.7811(4) 0.1605(4) 0.19221(14) 0.0203(7) Uani 1 1 d . . . . .
C17 C 0.8657(4) 0.1191(4) 0.14634(14) 0.0228(7) Uani 1 1 d . . . . .
H17 H 0.9750 0.0589 0.1430 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7602(4) 0.1822(4) 0.10789(14) 0.0227(7) Uani 1 1 d . . . . .
H18 H 0.7825 0.1734 0.0733 0.027 Uiso 1 1 calc R U . . .
C19 C 0.6113(4) 0.2632(4) 0.13036(13) 0.0199(7) Uani 1 1 d . . . . .
C20 C -0.0954(4) 0.5930(4) 0.15414(13) 0.0205(7) Uani 1 1 d . . . . .
C21 C -0.1904(4) 0.5311(4) 0.12556(14) 0.0247(8) Uani 1 1 d . . . . .
H21 H -0.1503 0.4299 0.1174 0.030 Uiso 1 1 calc R U . . .
C22 C -0.3424(4) 0.6161(4) 0.10908(15) 0.0274(8) Uani 1 1 d . . . . .
H22 H -0.4043 0.5719 0.0895 0.033 Uiso 1 1 calc R U . . .
C23 C -0.4071(5) 0.7653(4) 0.12058(16) 0.0299(9) Uani 1 1 d . . . . .
C24 C -0.3113(5) 0.8260(4) 0.14882(16) 0.0314(9) Uani 1 1 d . . . . .
H24 H -0.3510 0.9273 0.1570 0.038 Uiso 1 1 calc R U . . .
C25 C -0.1587(4) 0.7412(4) 0.16526(15) 0.0263(8) Uani 1 1 d . . . . .
H25 H -0.0962 0.7856 0.1845 0.032 Uiso 1 1 calc R U . . .
C26 C -0.5849(8) 0.8515(7) 0.1070(3) 0.0278(8) Uani 0.709(13) 1 d D . P A 1
C27 C -0.7012(8) 0.7863(7) 0.1350(3) 0.0314(9) Uani 0.709(13) 1 d D . P A 1
H27A H -0.7013 0.8089 0.1704 0.047 Uiso 0.709(13) 1 calc R U P A 1
H27B H -0.6658 0.6792 0.1311 0.047 Uiso 0.709(13) 1 calc R U P A 1
H27C H -0.8106 0.8291 0.1214 0.047 Uiso 0.709(13) 1 calc R U P A 1
C28 C -0.6019(10) 0.8341(8) 0.0504(3) 0.0391(9) Uani 0.709(13) 1 d D . P A 1
H28A H -0.7125 0.8885 0.0398 0.059 Uiso 0.709(13) 1 calc R U P A 1
H28B H -0.5782 0.7296 0.0430 0.059 Uiso 0.709(13) 1 calc R U P A 1
H28C H -0.5257 0.8733 0.0325 0.059 Uiso 0.709(13) 1 calc R U P A 1
C29 C -0.6315(10) 1.0165(7) 0.1185(3) 0.0399(9) Uani 0.709(13) 1 d D . P A 1
H29A H -0.6128 1.0282 0.1539 0.060 Uiso 0.709(13) 1 calc R U P A 1
H29B H -0.7461 1.0645 0.1105 0.060 Uiso 0.709(13) 1 calc R U P A 1
H29C H -0.5654 1.0619 0.0983 0.060 Uiso 0.709(13) 1 calc R U P A 1
C26A C -0.559(2) 0.8539(16) 0.0913(7) 0.0278(8) Uani 0.291(13) 1 d D . P A 2
C27A C -0.6912(19) 0.8009(18) 0.1155(8) 0.0314(9) Uani 0.291(13) 1 d D . P A 2
H27D H -0.7932 0.8442 0.0973 0.047 Uiso 0.291(13) 1 calc R U P A 2
H27E H -0.7052 0.8315 0.1502 0.047 Uiso 0.291(13) 1 calc R U P A 2
H27F H -0.6595 0.6932 0.1142 0.047 Uiso 0.291(13) 1 calc R U P A 2
C28A C -0.562(2) 0.837(2) 0.0344(7) 0.0391(9) Uani 0.291(13) 1 d D . P A 2
H28D H -0.4697 0.8595 0.0195 0.059 Uiso 0.291(13) 1 calc R U P A 2
H28E H -0.6628 0.9043 0.0207 0.059 Uiso 0.291(13) 1 calc R U P A 2
H28F H -0.5550 0.7350 0.0269 0.059 Uiso 0.291(13) 1 calc R U P A 2
C29A C -0.601(2) 1.0183(16) 0.1028(9) 0.0399(9) Uani 0.291(13) 1 d D . P A 2
H29D H -0.5097 1.0525 0.0938 0.060 Uiso 0.291(13) 1 calc R U P A 2
H29E H -0.6240 1.0329 0.1384 0.060 Uiso 0.291(13) 1 calc R U P A 2
H29F H -0.6966 1.0745 0.0834 0.060 Uiso 0.291(13) 1 calc R U P A 2
C30 C 0.2537(19) 0.2426(14) 0.3826(5) 0.019(2) Uani 0.362(2) 1 d D . P B 1
C31 C 0.2949(12) 0.3007(11) 0.4265(3) 0.0249(15) Uani 0.362(2) 1 d D . P B 1
H31 H 0.3539 0.3688 0.4249 0.030 Uiso 0.362(2) 1 calc R U P B 1
C32 C 0.2480(16) 0.2568(14) 0.4723(4) 0.0296(17) Uani 0.362(2) 1 d D . P B 1
H32 H 0.2808 0.2924 0.5019 0.036 Uiso 0.362(2) 1 calc R U P B 1
C33 C 0.1552(14) 0.1632(13) 0.4763(4) 0.0321(17) Uani 0.362(2) 1 d D . P B 1
C34 C 0.1160(14) 0.1077(13) 0.4326(4) 0.0355(16) Uani 0.362(2) 1 d D . P B 1
H34 H 0.0551 0.0411 0.4342 0.043 Uiso 0.362(2) 1 calc R U P B 1
C35 C 0.1639(13) 0.1474(12) 0.3865(4) 0.0319(17) Uani 0.362(2) 1 d D . P B 1
H35 H 0.1343 0.1084 0.3572 0.038 Uiso 0.362(2) 1 calc R U P B 1
C30A C 0.275(2) 0.3024(18) 0.3837(5) 0.019(2) Uani 0.334(2) 1 d D . P B 2
C31A C 0.2968(17) 0.1660(16) 0.4085(5) 0.0249(15) Uani 0.334(2) 1 d D . P B 2
H31A H 0.3250 0.0779 0.3900 0.030 Uiso 0.334(2) 1 calc R U P B 2
C32A C 0.2770(17) 0.1601(13) 0.4597(4) 0.0296(17) Uani 0.334(2) 1 d D . P B 2
H32A H 0.2817 0.0693 0.4756 0.036 Uiso 0.334(2) 1 calc R U P B 2
C33A C 0.2505(19) 0.2859(14) 0.4879(5) 0.0321(17) Uani 0.334(2) 1 d D . P B 2
C34A C 0.2292(15) 0.4183(13) 0.4633(4) 0.0355(16) Uani 0.334(2) 1 d D . P B 2
H34A H 0.2086 0.5058 0.4818 0.043 Uiso 0.334(2) 1 calc R U P B 2
C35A C 0.2375(17) 0.4261(13) 0.4117(4) 0.0319(17) Uani 0.334(2) 1 d D . P B 2
H35A H 0.2165 0.5196 0.3955 0.038 Uiso 0.334(2) 1 calc R U P B 2
C30B C 0.239(3) 0.294(2) 0.3856(6) 0.019(2) Uani 0.304(2) 1 d D . P B 3
C31B C 0.1532(16) 0.4188(13) 0.4120(4) 0.0249(15) Uani 0.304(2) 1 d D . P B 3
H31B H 0.1294 0.5138 0.3968 0.030 Uiso 0.304(2) 1 calc R U P B 3
C32B C 0.1033(16) 0.4049(13) 0.4602(4) 0.0296(17) Uani 0.304(2) 1 d D . P B 3
H32B H 0.0477 0.4913 0.4778 0.036 Uiso 0.304(2) 1 calc R U P B 3
C33B C 0.1319(17) 0.2681(13) 0.4838(4) 0.0321(17) Uani 0.304(2) 1 d D . P B 3
C34B C 0.210(2) 0.1441(16) 0.4570(5) 0.0355(16) Uani 0.304(2) 1 d D . P B 3
H34B H 0.2270 0.0490 0.4716 0.043 Uiso 0.304(2) 1 calc R U P B 3
C35B C 0.263(2) 0.1576(18) 0.4085(6) 0.0319(17) Uani 0.304(2) 1 d D . P B 3
H35B H 0.3173 0.0710 0.3909 0.038 Uiso 0.304(2) 1 calc R U P B 3
C36 C 0.1014(11) 0.1095(11) 0.5269(4) 0.0278(8) Uani 0.362(2) 1 d D . P B 1
C37 C -0.0822(11) 0.1685(12) 0.5299(4) 0.0314(9) Uani 0.362(2) 1 d D . P B 1
H37A H -0.1151 0.1819 0.5648 0.047 Uiso 0.362(2) 1 calc R U P B 1
H37B H -0.1284 0.0983 0.5148 0.047 Uiso 0.362(2) 1 calc R U P B 1
H37C H -0.1214 0.2633 0.5119 0.047 Uiso 0.362(2) 1 calc R U P B 1
C38 C 0.1612(14) -0.0568(12) 0.5310(4) 0.0391(9) Uani 0.362(2) 1 d D . P B 1
H38A H 0.2790 -0.0922 0.5271 0.059 Uiso 0.362(2) 1 calc R U P B 1
H38B H 0.1111 -0.0977 0.5048 0.059 Uiso 0.362(2) 1 calc R U P B 1
H38C H 0.1325 -0.0883 0.5637 0.059 Uiso 0.362(2) 1 calc R U P B 1
C39 C 0.1722(15) 0.1153(13) 0.5669(5) 0.0399(9) Uani 0.362(2) 1 d D . P B 1
H39A H 0.2026 0.0188 0.5839 0.060 Uiso 0.362(2) 1 calc R U P B 1
H39B H 0.0998 0.1893 0.5882 0.060 Uiso 0.362(2) 1 calc R U P B 1
H39C H 0.2696 0.1424 0.5598 0.060 Uiso 0.362(2) 1 calc R U P B 1
C36A C 0.2508(12) 0.2646(11) 0.5462(4) 0.0278(8) Uani 0.334(2) 1 d D . P B 2
C37A C 0.2178(14) 0.4171(11) 0.5706(5) 0.0314(9) Uani 0.334(2) 1 d D . P B 2
H37D H 0.1098 0.4814 0.5609 0.047 Uiso 0.334(2) 1 calc R U P B 2
H37E H 0.2990 0.4617 0.5593 0.047 Uiso 0.334(2) 1 calc R U P B 2
H37F H 0.2237 0.4043 0.6069 0.047 Uiso 0.334(2) 1 calc R U P B 2
C38A C 0.4225(14) 0.1683(15) 0.5607(5) 0.0391(9) Uani 0.334(2) 1 d D . P B 2
H38D H 0.4308 0.1571 0.5971 0.059 Uiso 0.334(2) 1 calc R U P B 2
H38E H 0.5007 0.2152 0.5485 0.059 Uiso 0.334(2) 1 calc R U P B 2
H38F H 0.4456 0.0711 0.5459 0.059 Uiso 0.334(2) 1 calc R U P B 2
C39A C 0.1571(8) 0.1861(8) 0.5669(3) 0.0399(9) Uani 0.334(2) 1 d D . P B 2
H39D H 0.2087 0.1357 0.5975 0.060 Uiso 0.334(2) 1 calc R U P B 2
H39E H 0.1464 0.1132 0.5432 0.060 Uiso 0.334(2) 1 calc R U P B 2
H39F H 0.0497 0.2538 0.5747 0.060 Uiso 0.334(2) 1 calc R U P B 2
C36B C 0.0576(13) 0.2627(12) 0.5360(4) 0.0278(8) Uani 0.304(2) 1 d D . P B 3
C37B C -0.1262(13) 0.2943(14) 0.5315(5) 0.0314(9) Uani 0.304(2) 1 d D . P B 3
H37G H -0.1481 0.2137 0.5141 0.047 Uiso 0.304(2) 1 calc R U P B 3
H37H H -0.1738 0.3869 0.5128 0.047 Uiso 0.304(2) 1 calc R U P B 3
H37I H -0.1738 0.3025 0.5649 0.047 Uiso 0.304(2) 1 calc R U P B 3
C38B C 0.0817(17) 0.3828(14) 0.5699(5) 0.0391(9) Uani 0.304(2) 1 d D . P B 3
H38G H 0.0314 0.3781 0.6023 0.059 Uiso 0.304(2) 1 calc R U P B 3
H38H H 0.0314 0.4801 0.5544 0.059 Uiso 0.304(2) 1 calc R U P B 3
H38I H 0.1976 0.3664 0.5746 0.059 Uiso 0.304(2) 1 calc R U P B 3
C39B C 0.1571(8) 0.1861(8) 0.5669(3) 0.0399(9) Uani 0.304(2) 1 d D . P B 3
H39G H 0.1080 0.1223 0.5856 0.060 Uiso 0.304(2) 1 calc R U P B 3
H39H H 0.1884 0.2506 0.5899 0.060 Uiso 0.304(2) 1 calc R U P B 3
H39I H 0.2531 0.1253 0.5494 0.060 Uiso 0.304(2) 1 calc R U P B 3
C40 C 0.9884(4) 0.0184(4) 0.25415(13) 0.0217(7) Uani 1 1 d . . . . .
C41 C 1.0109(4) -0.1195(4) 0.27762(15) 0.0251(8) Uani 1 1 d . . . . .
H41 H 0.9201 -0.1517 0.2840 0.030 Uiso 1 1 calc R U . . .
C42 C 1.1635(5) -0.2087(4) 0.29146(17) 0.0312(9) Uani 1 1 d . . . . .
H42 H 1.1759 -0.3030 0.3060 0.037 Uiso 1 1 calc R U . . .
C43 C 1.2994(5) -0.1640(4) 0.28468(19) 0.0363(10) Uani 1 1 d . . . . .
C44 C 1.2763(5) -0.0278(4) 0.26078(17) 0.0326(9) Uani 1 1 d . . . . .
H44 H 1.3672 0.0048 0.2549 0.039 Uiso 1 1 calc R U . . .
C45 C 1.1239(4) 0.0617(4) 0.24529(14) 0.0248(8) Uani 1 1 d . . . . .
H45 H 1.1126 0.1529 0.2286 0.030 Uiso 1 1 calc R U . . .
C46 C 1.4632(6) -0.2622(6) 0.3073(2) 0.0278(8) Uani 0.705(5) 1 d D . P C 1
C47 C 1.5955(10) -0.1900(9) 0.3010(3) 0.0314(9) Uani 0.705(5) 1 d D . P C 1
H47A H 1.5640 -0.0960 0.3183 0.047 Uiso 0.705(5) 1 calc R U P C 1
H47B H 1.6104 -0.1725 0.2655 0.047 Uiso 0.705(5) 1 calc R U P C 1
H47C H 1.6970 -0.2553 0.3152 0.047 Uiso 0.705(5) 1 calc R U P C 1
C48 C 1.4507(8) -0.2971(7) 0.3634(2) 0.0391(9) Uani 0.705(5) 1 d D . P C 1
H48A H 1.5572 -0.3562 0.3761 0.059 Uiso 0.705(5) 1 calc R U P C 1
H48B H 1.3741 -0.3524 0.3681 0.059 Uiso 0.705(5) 1 calc R U P C 1
H48C H 1.4127 -0.2049 0.3817 0.059 Uiso 0.705(5) 1 calc R U P C 1
C49 C 1.5099(8) -0.4059(6) 0.2794(3) 0.0399(9) Uani 0.705(5) 1 d D . P C 1
H49A H 1.5184 -0.3856 0.2438 0.060 Uiso 0.705(5) 1 calc R U P C 1
H49B H 1.4272 -0.4541 0.2846 0.060 Uiso 0.705(5) 1 calc R U P C 1
H49C H 1.6143 -0.4707 0.2918 0.060 Uiso 0.705(5) 1 calc R U P C 1
C46A C 1.4697(15) -0.2807(14) 0.2806(5) 0.0278(8) Uani 0.295(5) 1 d D . P C 2
C47A C 1.597(2) -0.202(2) 0.2877(7) 0.0314(9) Uani 0.295(5) 1 d D . P C 2
H47D H 1.5593 -0.1260 0.3130 0.047 Uiso 0.295(5) 1 calc R U P C 2
H47E H 1.6129 -0.1550 0.2561 0.047 Uiso 0.295(5) 1 calc R U P C 2
H47F H 1.6995 -0.2732 0.2986 0.047 Uiso 0.295(5) 1 calc R U P C 2
C48A C 1.4748(18) -0.3750(17) 0.3283(5) 0.0391(9) Uani 0.295(5) 1 d D . P C 2
H48D H 1.5867 -0.4349 0.3355 0.059 Uiso 0.295(5) 1 calc R U P C 2
H48E H 1.4088 -0.4397 0.3234 0.059 Uiso 0.295(5) 1 calc R U P C 2
H48F H 1.4320 -0.3102 0.3563 0.059 Uiso 0.295(5) 1 calc R U P C 2
C49A C 1.514(2) -0.3834(15) 0.2368(6) 0.0399(9) Uani 0.295(5) 1 d D . P C 2
H49D H 1.5250 -0.3274 0.2068 0.060 Uiso 0.295(5) 1 calc R U P C 2
H49E H 1.4285 -0.4281 0.2315 0.060 Uiso 0.295(5) 1 calc R U P C 2
H49F H 1.6163 -0.4610 0.2438 0.060 Uiso 0.295(5) 1 calc R U P C 2
C50 C 0.0989(5) 0.6371(4) 0.01021(14) 0.0278(8) Uani 1 1 d . . . . .
C51 C -0.0541(5) 0.7491(5) -0.00890(16) 0.0377(10) Uani 1 1 d . . . . .
H51A H -0.0618 0.8464 0.0038 0.056 Uiso 1 1 calc R U . . .
H51B H -0.1477 0.7214 0.0025 0.056 Uiso 1 1 calc R U . . .
H51C H -0.0526 0.7525 -0.0454 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N4 1.892(3) . ?
Cu1 N3 1.894(3) . ?
Cu1 N2 1.896(3) . ?
Cu1 N1 1.897(3) . ?
O1 C50 1.208(5) . ?
N1 C1 1.352(4) . ?
N1 C4 1.374(4) . ?
N2 C6 1.373(4) . ?
N2 C9 1.385(5) . ?
N3 C14 1.379(4) . ?
N3 C11 1.389(5) . ?
N4 C19 1.360(5) . ?
N4 C16 1.381(4) . ?
N5 C50 1.375(5) . ?
N5 C3 1.398(5) . ?
N5 H5N 0.887(19) . ?
C1 C19 1.429(5) . ?
C1 C2 1.429(5) . ?
C2 C3 1.377(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.464(5) . ?
C4 C5 1.388(5) . ?
C5 C6 1.429(5) . ?
C5 C20 1.491(5) . ?
C6 C7 1.424(5) . ?
C7 C8 1.370(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.426(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(5) . ?
C10 C11 1.405(5) . ?
C10 C30A 1.412(15) . ?
C10 C30B 1.564(15) . ?
C10 C30 1.567(12) . ?
C11 C12 1.423(5) . ?
C12 C13 1.369(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.431(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.420(5) . ?
C15 C16 1.396(5) . ?
C15 C40 1.484(5) . ?
C16 C17 1.431(5) . ?
C17 C18 1.381(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.423(5) . ?
C18 H18 0.9500 . ?
C20 C25 1.388(5) . ?
C20 C21 1.399(5) . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(5) . ?
C23 C26A 1.535(16) . ?
C23 C26 1.548(7) . ?
C24 C25 1.389(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.537(8) . ?
C26 C29 1.538(7) . ?
C26 C28 1.545(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26A C27A 1.535(15) . ?
C26A C29A 1.536(14) . ?
C26A C28A 1.543(15) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 C35 1.378(15) . ?
C30 C31 1.407(15) . ?
C31 C32 1.394(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(14) . ?
C33 C36 1.564(14) . ?
C34 C35 1.389(13) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C30A C35A 1.366(17) . ?
C30A C31A 1.411(17) . ?
C31A C32A 1.388(14) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.392(14) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.377(15) . ?
C33A C36A 1.573(16) . ?
C34A C35A 1.389(13) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C30B C35B 1.382(19) . ?
C30B C31B 1.401(19) . ?
C31B C32B 1.381(13) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.392(14) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.383(15) . ?
C33B C36B 1.550(16) . ?
C34B C35B 1.398(16) . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
C36 C39 1.252(13) . ?
C36 C38 1.511(13) . ?
C36 C37 1.522(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.954(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C36A C39A 1.382(11) . ?
C36A C38A 1.536(13) . ?
C36A C37A 1.553(13) . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C36B C37B 1.538(13) . ?
C36B C38B 1.547(14) . ?
C37B H37G 0.9800 . ?
C37B H37H 0.9800 . ?
C37B H37I 0.9800 . ?
C38B H38G 0.9800 . ?
C38B H38H 0.9800 . ?
C38B H38I 0.9800 . ?
C40 C45 1.388(5) . ?
C40 C41 1.407(5) . ?
C41 C42 1.381(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.391(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(6) . ?
C43 C46A 1.556(13) . ?
C43 C46 1.557(6) . ?
C44 C45 1.393(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C49 1.518(8) . ?
C46 C47 1.527(8) . ?
C46 C48 1.549(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C46A C49A 1.517(16) . ?
C46A C47A 1.543(14) . ?
C46A C48A 1.545(15) . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50 C51 1.506(5) . ?
C50 N5 3.498(5) 2_565 ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

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
N4 Cu1 N3 91.40(12) . . ?
N4 Cu1 N2 167.28(12) . . ?
N3 Cu1 N2 97.01(12) . . ?
N4 Cu1 N1 82.00(12) . . ?
N3 Cu1 N1 166.71(12) . . ?
N2 Cu1 N1 91.54(12) . . ?
C1 N1 C4 109.7(3) . . ?
C1 N1 Cu1 115.8(2) . . ?
C4 N1 Cu1 131.7(2) . . ?
C6 N2 C9 107.6(3) . . ?
C6 N2 Cu1 125.5(2) . . ?
C9 N2 Cu1 123.8(2) . . ?
C14 N3 C11 107.4(3) . . ?
C14 N3 Cu1 125.5(2) . . ?
C11 N3 Cu1 123.1(2) . . ?
C19 N4 C16 108.5(3) . . ?
C19 N4 Cu1 115.4(2) . . ?
C16 N4 Cu1 131.3(2) . . ?
C50 N5 C3 126.0(3) . . ?
C50 N5 H5N 117(3) . . ?
C3 N5 H5N 117(3) . . ?
N1 C1 C19 112.4(3) . . ?
N1 C1 C2 109.8(3) . . ?
C19 C1 C2 137.7(3) . . ?
C3 C2 C1 106.0(3) . . ?
C3 C2 H2 127.0 . . ?
C1 C2 H2 127.0 . . ?
C2 C3 N5 128.8(3) . . ?
C2 C3 C4 108.2(3) . . ?
N5 C3 C4 122.8(3) . . ?
N1 C4 C5 120.8(3) . . ?
N1 C4 C3 106.1(3) . . ?
C5 C4 C3 132.8(3) . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 C20 120.8(3) . . ?
C6 C5 C20 116.9(3) . . ?
N2 C6 C7 108.6(3) . . ?
N2 C6 C5 126.4(3) . . ?
C7 C6 C5 124.9(3) . . ?
C8 C7 C6 108.0(3) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
C7 C8 C9 106.9(3) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C10 124.1(3) . . ?
N2 C9 C8 108.8(3) . . ?
C10 C9 C8 127.1(3) . . ?
C11 C10 C9 124.3(3) . . ?
C11 C10 C30A 112.9(8) . . ?
C9 C10 C30A 121.9(9) . . ?
C11 C10 C30B 122.1(10) . . ?
C9 C10 C30B 113.6(10) . . ?
C11 C10 C30 114.2(7) . . ?
C9 C10 C30 119.5(7) . . ?
N3 C11 C10 124.6(3) . . ?
N3 C11 C12 108.8(3) . . ?
C10 C11 C12 126.6(4) . . ?
C13 C12 C11 107.6(3) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C12 C13 C14 107.6(3) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
N3 C14 C15 125.6(3) . . ?
N3 C14 C13 108.7(3) . . ?
C15 C14 C13 125.7(3) . . ?
C16 C15 C14 122.4(3) . . ?
C16 C15 C40 120.4(3) . . ?
C14 C15 C40 117.1(3) . . ?
N4 C16 C15 120.3(3) . . ?
N4 C16 C17 107.6(3) . . ?
C15 C16 C17 131.9(3) . . ?
C18 C17 C16 107.8(3) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
C17 C18 C19 106.5(3) . . ?
C17 C18 H18 126.7 . . ?
C19 C18 H18 126.7 . . ?
N4 C19 C18 109.4(3) . . ?
N4 C19 C1 112.4(3) . . ?
C18 C19 C1 138.1(3) . . ?
C25 C20 C21 117.8(3) . . ?
C25 C20 C5 122.1(3) . . ?
C21 C20 C5 120.2(3) . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 121.7(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C22 117.2(3) . . ?
C24 C23 C26A 125.1(6) . . ?
C22 C23 C26A 116.2(6) . . ?
C24 C23 C26 122.4(4) . . ?
C22 C23 C26 120.0(4) . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C20 C25 C24 121.5(3) . . ?
C20 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C27 C26 C29 108.4(5) . . ?
C27 C26 C28 109.4(5) . . ?
C29 C26 C28 109.0(5) . . ?
C27 C26 C23 110.6(5) . . ?
C29 C26 C23 113.0(5) . . ?
C28 C26 C23 106.4(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27A C26A C23 102.5(11) . . ?
C27A C26A C29A 106.6(12) . . ?
C23 C26A C29A 109.9(12) . . ?
C27A C26A C28A 109.6(12) . . ?
C23 C26A C28A 118.7(12) . . ?
C29A C26A C28A 108.8(13) . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26A C29A H29D 109.5 . . ?
C26A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C26A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C35 C30 C31 118.6(10) . . ?
C35 C30 C10 124.6(10) . . ?
C31 C30 C10 116.7(9) . . ?
C32 C31 C30 119.1(10) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C33 C32 C31 122.4(10) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C34 C33 C32 117.3(10) . . ?
C34 C33 C36 118.3(10) . . ?
C32 C33 C36 124.3(9) . . ?
C33 C34 C35 121.3(10) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C30 C35 C34 121.2(11) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35A C30A C31A 118.0(12) . . ?
C35A C30A C10 125.8(12) . . ?
C31A C30A C10 115.9(12) . . ?
C32A C31A C30A 120.3(13) . . ?
C32A C31A H31A 119.9 . . ?
C30A C31A H31A 119.9 . . ?
C31A C32A C33A 120.7(11) . . ?
C31A C32A H32A 119.7 . . ?
C33A C32A H32A 119.7 . . ?
C34A C33A C32A 118.2(11) . . ?
C34A C33A C36A 124.9(10) . . ?
C32A C33A C36A 116.9(10) . . ?
C33A C34A C35A 121.1(11) . . ?
C33A C34A H34A 119.5 . . ?
C35A C34A H34A 119.5 . . ?
C30A C35A C34A 121.5(11) . . ?
C30A C35A H35A 119.3 . . ?
C34A C35A H35A 119.3 . . ?
C35B C30B C31B 117.7(12) . . ?
C35B C30B C10 117.2(14) . . ?
C31B C30B C10 125.1(13) . . ?
C32B C31B C30B 120.3(11) . . ?
C32B C31B H31B 119.9 . . ?
C30B C31B H31B 119.9 . . ?
C31B C32B C33B 122.0(11) . . ?
C31B C32B H32B 119.0 . . ?
C33B C32B H32B 119.0 . . ?
C34B C33B C32B 117.8(10) . . ?
C34B C33B C36B 123.6(11) . . ?
C32B C33B C36B 118.3(10) . . ?
C33B C34B C35B 120.4(13) . . ?
C33B C34B H34B 119.8 . . ?
C35B C34B H34B 119.8 . . ?
C30B C35B C34B 121.8(14) . . ?
C30B C35B H35B 119.1 . . ?
C34B C35B H35B 119.1 . . ?
C39 C36 C38 89.5(8) . . ?
C39 C36 C37 114.2(10) . . ?
C38 C36 C37 111.1(9) . . ?
C39 C36 C33 121.5(11) . . ?
C38 C36 C33 110.5(9) . . ?
C37 C36 C33 108.5(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 C39 39.9(5) . . ?
C36 C38 H38A 109.5 . . ?
C39 C38 H38A 91.3 . . ?
C36 C38 H38B 109.5 . . ?
C39 C38 H38B 148.8 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
C39 C38 H38C 83.7 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 C38 50.7(6) . . ?
C36 C39 H39A 109.5 . . ?
C38 C39 H39A 60.3 . . ?
C36 C39 H39B 109.5 . . ?
C38 C39 H39B 136.3 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
C38 C39 H39C 113.9 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39A C36A C38A 102.1(9) . . ?
C39A C36A C37A 111.9(9) . . ?
C38A C36A C37A 108.1(9) . . ?
C39A C36A C33A 118.7(9) . . ?
C38A C36A C33A 106.4(10) . . ?
C37A C36A C33A 108.9(9) . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C36A C38A H38D 109.5 . . ?
C36A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C36A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C36A C39A H39D 109.5 . . ?
C36A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C36A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37B C36B C38B 106.2(10) . . ?
C37B C36B C33B 110.1(10) . . ?
C38B C36B C33B 111.4(10) . . ?
C36B C37B H37G 109.5 . . ?
C36B C37B H37H 109.5 . . ?
H37G C37B H37H 109.5 . . ?
C36B C37B H37I 109.5 . . ?
H37G C37B H37I 109.5 . . ?
H37H C37B H37I 109.5 . . ?
C36B C38B H38G 109.5 . . ?
C36B C38B H38H 109.5 . . ?
H38G C38B H38H 109.5 . . ?
C36B C38B H38I 109.5 . . ?
H38G C38B H38I 109.5 . . ?
H38H C38B H38I 109.5 . . ?
C45 C40 C41 118.0(3) . . ?
C45 C40 C15 122.4(3) . . ?
C41 C40 C15 119.6(3) . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 121.7(4) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C44 117.1(4) . . ?
C42 C43 C46A 120.1(6) . . ?
C44 C43 C46A 117.2(6) . . ?
C42 C43 C46 118.4(4) . . ?
C44 C43 C46 124.3(4) . . ?
C45 C44 C43 121.9(3) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C40 C45 C44 120.4(3) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C49 C46 C47 109.5(5) . . ?
C49 C46 C48 108.5(5) . . ?
C47 C46 C48 108.0(5) . . ?
C49 C46 C43 106.4(5) . . ?
C47 C46 C43 111.7(5) . . ?
C48 C46 C43 112.7(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C49A C46A C47A 110.6(12) . . ?
C49A C46A C48A 108.2(11) . . ?
C47A C46A C48A 106.4(12) . . ?
C49A C46A C43 121.2(11) . . ?
C47A C46A C43 107.9(11) . . ?
C48A C46A C43 101.3(10) . . ?
C46A C47A H47D 109.5 . . ?
C46A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C46A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C46A C48A H48D 109.5 . . ?
C46A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C46A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C46A C49A H49D 109.5 . . ?
C46A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
C46A C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
O1 C50 N5 122.8(3) . . ?
O1 C50 C51 122.9(3) . . ?
N5 C50 C51 114.2(4) . . ?
O1 C50 N5 96.5(3) . 2_565 ?
N5 C50 N5 96.2(2) . 2_565 ?
C51 C50 N5 77.2(2) . 2_565 ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

_refine_diff_density_max         2.184
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.095

_shelxl_version_number           2013-4

loop_
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
y y y

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n

_database_code_depnum_ccdc_archive 'CCDC 997609'
