#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/53/7105338.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_7105338
loop_
_publ_author_name
'Prakash, M Jaya'
'Oh, Minhak'
'Liu, Xinfang'
'Han, Kwi Nam'
'Seong, Gi Hun'
'Lah, Myoung Soo'
_publ_section_title
;
 Edge-directed [(M2)2L4] tetragonal metal-organic polyhedra decorated
 using a square paddle-wheel secondary building unit.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2049
_journal_page_last               2051
_journal_paper_doi               10.1039/b925335a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C72.25 H76.5 Cu2 N7.5 O17.75'
_chemical_formula_weight         1460.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.187(3)
_cell_length_b                   29.985(6)
_cell_length_c                   18.713(4)
_cell_measurement_reflns_used    81351
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.06
_cell_volume                     7382(3)
_computing_cell_refinement       hkl2000
_computing_data_collection       'adsc quantum-210 adx program'
_computing_data_reduction        hkl2000
_computing_molecular_graphics    ortep3
_computing_publication_material  wingx
_computing_structure_refinement  'bruker shelxtl'
_computing_structure_solution    'wingx sir-92'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet 6b mx beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61282
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.8293
_exptl_absorpt_correction_T_min  0.7954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'hkl2000 scalepack'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3050
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.035
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0191(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         19718
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1278P)²+7.5494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2153
_reflns_number_gt                16424
_reflns_number_total             19718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925335a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      p2(1)/n
_cod_original_formula_sum        'C72.25 H76.50 Cu2 N7.50 O17.75'
_cod_database_code               7105338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.55079(3) 0.835320(10) 0.713534(15) 0.03293(11) Uani 1 1 d . . .
Cu2 Cu 0.54325(3) 0.896908(10) 0.812182(15) 0.03305(11) Uani 1 1 d . . .
O1 O 0.58379(19) 0.79530(7) 0.79462(10) 0.0444(5) Uani 1 1 d . . .
O2 O 0.58558(18) 0.84937(7) 0.87827(10) 0.0424(4) Uani 1 1 d . B .
O3 O 0.51839(16) 0.88544(6) 0.64690(10) 0.0368(4) Uani 1 1 d . . .
O4 O 0.50133(19) 0.93679(7) 0.73267(10) 0.0435(5) Uani 1 1 d . B .
O9 O 0.76642(19) 0.69379(7) 1.07086(10) 0.0472(5) Uani 1 1 d . . .
O10 O 0.2818(2) 1.03812(8) 0.47330(12) 0.0563(6) Uani 1 1 d . . .
C1 C 0.5993(2) 0.80975(9) 0.85790(14) 0.0371(5) Uani 1 1 d . B .
C2 C 0.6383(2) 0.77757(9) 0.91391(14) 0.0372(5) Uani 1 1 d . . .
C3 C 0.6575(2) 0.79181(9) 0.98418(14) 0.0360(5) Uani 1 1 d . B .
H3 H 0.6414 0.8216 0.9965 0.043 Uiso 1 1 calc R . .
C4 C 0.6997(2) 0.76343(9) 1.03674(13) 0.0369(5) Uani 1 1 d . . .
C5 C 0.7226(2) 0.71907(10) 1.01768(14) 0.0416(6) Uani 1 1 d . B .
C6 C 0.7017(3) 0.70442(10) 0.94705(15) 0.0467(7) Uani 1 1 d . . .
H6 H 0.7159 0.6745 0.9343 0.056 Uiso 1 1 calc R B .
C7 C 0.6603(3) 0.73366(10) 0.89628(15) 0.0430(6) Uani 1 1 d . B .
H7 H 0.6465 0.7237 0.8484 0.052 Uiso 1 1 calc R . .
C8 C 0.7250(2) 0.77888(9) 1.10815(14) 0.0379(5) Uani 1 1 d . B .
C9 C 0.7477(2) 0.79323(9) 1.16703(14) 0.0385(5) Uani 1 1 d . . .
C10 C 0.7764(2) 0.80834(9) 1.23797(14) 0.0384(5) Uani 1 1 d . B .
C11 C 0.7347(2) 0.84754(10) 1.26459(15) 0.0413(6) Uani 1 1 d . . .
H11 H 0.6870 0.8643 1.2352 0.050 Uiso 1 1 calc R B .
C12 C 0.7630(3) 0.86211(10) 1.33418(15) 0.0440(6) Uani 1 1 d . . .
C13 C 0.8340(3) 0.83714(11) 1.37692(16) 0.0492(7) Uani 1 1 d . . .
H13 H 0.8539 0.8468 1.4241 0.059 Uiso 1 1 calc R B .
C14 C 0.8750(3) 0.79865(11) 1.35062(16) 0.0492(7) Uani 1 1 d . B .
H14 H 0.9226 0.7819 1.3801 0.059 Uiso 1 1 calc R . .
C15 C 0.8475(2) 0.78404(10) 1.28158(15) 0.0429(6) Uani 1 1 d . . .
H15 H 0.8768 0.7576 1.2639 0.052 Uiso 1 1 calc R B .
C16 C 0.2804(3) 1.09811(11) 0.63806(16) 0.0480(7) Uani 1 1 d . . .
C17 C 0.3154(3) 1.06507(10) 0.61327(15) 0.0462(7) Uani 1 1 d . . .
C18 C 0.3580(2) 1.02469(9) 0.58807(15) 0.0403(6) Uani 1 1 d . . .
C19 C 0.4137(2) 0.99661(9) 0.63562(14) 0.0376(5) Uani 1 1 d . B .
H19 H 0.4270 1.0057 0.6840 0.045 Uiso 1 1 calc R . .
C20 C 0.4502(2) 0.95571(9) 0.61376(13) 0.0345(5) Uani 1 1 d . . .
C21 C 0.4350(2) 0.94342(9) 0.54206(14) 0.0359(5) Uani 1 1 d . B .
H21 H 0.4624 0.9161 0.5263 0.043 Uiso 1 1 calc R . .
C22 C 0.3805(2) 0.97044(9) 0.49351(14) 0.0396(6) Uani 1 1 d . . .
H22 H 0.3707 0.9616 0.4448 0.048 Uiso 1 1 calc R B .
C23 C 0.3400(3) 1.01062(9) 0.51576(15) 0.0421(6) Uani 1 1 d . B .
C24 C 0.4944(2) 0.92370(9) 0.66827(13) 0.0348(5) Uani 1 1 d . B .
C49 C 0.8036(3) 0.65065(11) 1.05143(17) 0.0504(7) Uani 1 1 d . . .
H49A H 0.7463 0.6317 1.0345 0.076 Uiso 1 1 calc R . .
H49B H 0.8395 0.6368 1.0933 0.076 Uiso 1 1 calc R . .
H49C H 0.8503 0.6540 1.0133 0.076 Uiso 1 1 calc R . .
C50 C 0.2540(4) 1.02328(13) 0.40184(18) 0.0654(11) Uani 1 1 d . . .
H50A H 0.3148 1.0216 0.3747 0.098 Uiso 1 1 calc R . .
H50B H 0.2055 1.0443 0.3785 0.098 Uiso 1 1 calc R . .
H50C H 0.2226 0.9937 0.4035 0.098 Uiso 1 1 calc R . .
O5 O 0.40467(16) 0.82998(7) 0.72948(10) 0.0399(4) Uani 1 1 d . . .
O6 O 0.40099(16) 0.87967(7) 0.81893(11) 0.0423(4) Uani 1 1 d . B .
O7 O 0.69550(16) 0.85084(7) 0.71112(11) 0.0408(4) Uani 1 1 d . . .
O8 O 0.68490(17) 0.90602(8) 0.79129(11) 0.0447(5) Uani 1 1 d . B .
O11 O -0.04956(17) 0.80888(8) 0.81475(12) 0.0457(5) Uani 1 1 d . . .
O12 O 1.12288(18) 0.94896(8) 0.70278(13) 0.0522(5) Uani 1 1 d . . .
C25 C 0.3598(2) 0.85072(9) 0.77684(13) 0.0360(5) Uani 1 1 d . B .
C26 C 0.2511(2) 0.84028(9) 0.78428(14) 0.0363(5) Uani 1 1 d . . .
C27 C 0.1976(2) 0.86118(9) 0.83709(14) 0.0378(5) Uani 1 1 d . B .
H27 H 0.2307 0.8829 0.8674 0.045 Uiso 1 1 calc R . .
C28 C 0.0968(2) 0.85054(9) 0.84555(14) 0.0385(5) Uani 1 1 d . . .
C29 C 0.0480(2) 0.81756(10) 0.80109(15) 0.0402(6) Uani 1 1 d . B .
C30 C 0.1004(2) 0.79739(10) 0.74777(15) 0.0408(6) Uani 1 1 d . . .
H30 H 0.0676 0.7758 0.7170 0.049 Uiso 1 1 calc R B .
C31 C 0.2010(2) 0.80895(9) 0.73979(14) 0.0394(6) Uani 1 1 d . B .
H31 H 0.2363 0.7952 0.7031 0.047 Uiso 1 1 calc R . .
C32 C 0.0416(2) 0.87159(10) 0.89946(15) 0.0417(6) Uani 1 1 d . B .
C33 C -0.0072(2) 0.88816(11) 0.94396(16) 0.0443(6) Uani 1 1 d . . .
C34 C -0.0659(3) 0.90393(11) 1.00019(17) 0.0456(7) Uani 1 1 d . B .
C35 C -0.0311(2) 0.93876(10) 1.04481(16) 0.0436(6) Uani 1 1 d . . .
H35 H 0.0286 0.9545 1.0345 0.052 Uiso 1 1 calc R B .
C36 C -0.0829(3) 0.95059(11) 1.10405(18) 0.0493(7) Uani 1 1 d . . .
C37 C -0.1703(3) 0.92737(12) 1.1191(2) 0.0579(9) Uani 1 1 d . . .
H37 H -0.2043 0.9343 1.1608 0.069 Uiso 1 1 calc R B .
C38 C -0.2073(3) 0.89423(13) 1.0735(2) 0.0652(11) Uani 1 1 d . B .
H38 H -0.2684 0.8793 1.0831 0.078 Uiso 1 1 calc R . .
C39 C -0.1571(3) 0.88234(13) 1.0140(2) 0.0620(10) Uani 1 1 d . . .
H39 H -0.1840 0.8597 0.9826 0.074 Uiso 1 1 calc R B .
C40 C 1.0470(3) 1.01330(11) 0.84990(18) 0.0511(7) Uani 1 1 d . . .
C41 C 1.0177(3) 0.98365(11) 0.81115(18) 0.0487(7) Uani 1 1 d . . .
C42 C 0.9758(2) 0.94881(10) 0.76631(16) 0.0433(6) Uani 1 1 d . . .
C43 C 0.8802(2) 0.93219(10) 0.77753(15) 0.0415(6) Uani 1 1 d . B .
H43 H 0.8438 0.9441 0.8152 0.050 Uiso 1 1 calc R . .
C44 C 0.8364(2) 0.89850(9) 0.73490(14) 0.0369(5) Uani 1 1 d . . .
C45 C 0.8908(2) 0.88105(10) 0.67992(15) 0.0394(6) Uani 1 1 d . B .
H45 H 0.8618 0.8578 0.6507 0.047 Uiso 1 1 calc R . .
C46 C 0.9867(2) 0.89713(10) 0.66727(16) 0.0418(6) Uani 1 1 d . . .
H46 H 1.0226 0.8852 0.6294 0.050 Uiso 1 1 calc R B .
C47 C 1.0299(2) 0.93088(10) 0.71045(16) 0.0424(6) Uani 1 1 d . B .
C48 C 0.7315(2) 0.88368(9) 0.74651(14) 0.0374(5) Uani 1 1 d . B .
C51 C -0.1032(3) 0.77550(12) 0.7720(2) 0.0533(8) Uani 1 1 d . . .
H51A H -0.0975 0.7821 0.7211 0.080 Uiso 1 1 calc R . .
H51B H -0.1750 0.7755 0.7824 0.080 Uiso 1 1 calc R . .
H51C H -0.0737 0.7461 0.7832 0.080 Uiso 1 1 calc R . .
C52 C 1.1824(3) 0.92935(13) 0.6492(2) 0.0546(8) Uani 1 1 d . . .
H52A H 1.1922 0.8975 0.6593 0.082 Uiso 1 1 calc R . .
H52B H 1.2487 0.9442 0.6498 0.082 Uiso 1 1 calc R . .
H52C H 1.1467 0.9330 0.6018 0.082 Uiso 1 1 calc R . .
O1L O 0.5585(2) 0.78421(8) 0.63486(12) 0.0557(6) Uani 1 1 d . . .
N1L N 0.5327(4) 0.74431(15) 0.5341(2) 0.0345(9) Uani 0.50 1 d P A 1
C1L C 0.5065(4) 0.76916(15) 0.5890(2) 0.0297(9) Uani 0.50 1 d P A 1
H1L H 0.4360 0.7752 0.5905 0.036 Uiso 0.50 1 calc PR A 1
C2L C 0.6361(5) 0.73167(19) 0.5243(3) 0.0402(11) Uani 0.50 1 d P A 1
H2L1 H 0.6791 0.7396 0.5672 0.060 Uiso 0.50 1 calc PR A 1
H2L2 H 0.6600 0.7474 0.4828 0.060 Uiso 0.50 1 calc PR A 1
H2L3 H 0.6395 0.6994 0.5163 0.060 Uiso 0.50 1 calc PR A 1
C3L C 0.4574(6) 0.7343(2) 0.4744(4) 0.0492(14) Uani 0.50 1 d P A 1
H3L1 H 0.3889 0.7402 0.4894 0.074 Uiso 0.50 1 calc PR A 1
H3L2 H 0.4629 0.7029 0.4609 0.074 Uiso 0.50 1 calc PR A 1
H3L3 H 0.4704 0.7532 0.4332 0.074 Uiso 0.50 1 calc PR A 1
N12L N 0.5244(12) 0.7134(5) 0.6096(9) 0.072(4) Uiso 0.25 1 d P A 2
C12L C 0.5543(16) 0.7471(6) 0.6522(9) 0.071(4) Uani 0.25 1 d P A 2
H12L H 0.5739 0.7402 0.7007 0.085 Uiso 0.25 1 calc PR A 2
C22L C 0.4763(17) 0.7188(8) 0.5383(12) 0.077(5) Uiso 0.25 1 d P A 2
H22A H 0.4139 0.7363 0.5407 0.116 Uiso 0.25 1 calc PR A 2
H22B H 0.4596 0.6894 0.5178 0.116 Uiso 0.25 1 calc PR A 2
H22C H 0.5228 0.7343 0.5080 0.116 Uiso 0.25 1 calc PR A 2
C32L C 0.526(2) 0.6667(8) 0.6364(14) 0.094(6) Uiso 0.25 1 d P A 2
H32A H 0.5931 0.6537 0.6313 0.141 Uiso 0.25 1 calc PR A 2
H32B H 0.4744 0.6492 0.6086 0.141 Uiso 0.25 1 calc PR A 2
H32C H 0.5111 0.6665 0.6870 0.141 Uiso 0.25 1 calc PR A 2
N13L N 0.5492(17) 0.7747(8) 0.5102(12) 0.100(6) Uiso 0.25 1 d P A 3
C13L C 0.568(2) 0.7983(8) 0.5681(11) 0.104(9) Uani 0.25 1 d P A 3
H13L H 0.5905 0.8281 0.5621 0.124 Uiso 0.25 1 calc PR A 3
C23L C 0.4887(19) 0.7354(8) 0.5111(16) 0.073(5) Uiso 0.25 1 d P A 3
H23A H 0.5330 0.7092 0.5144 0.109 Uiso 0.25 1 calc PR A 3
H23B H 0.4442 0.7339 0.4671 0.109 Uiso 0.25 1 calc PR A 3
H23C H 0.4473 0.7363 0.5526 0.109 Uiso 0.25 1 calc PR A 3
C33L C 0.630(4) 0.7703(16) 0.449(2) 0.175(16) Uiso 0.25 1 d P A 3
H33A H 0.6894 0.7892 0.4615 0.263 Uiso 0.25 1 calc PR A 3
H33B H 0.5981 0.7799 0.4026 0.263 Uiso 0.25 1 calc PR A 3
H33C H 0.6522 0.7392 0.4454 0.263 Uiso 0.25 1 calc PR A 3
O21L O 0.54996(19) 0.94924(8) 0.89218(12) 0.0510(5) Uani 0.50 1 d P B 1
N21L N 0.6834(5) 0.9953(2) 0.8974(4) 0.0616(16) Uani 0.50 1 d P B 1
C41L C 0.6301(3) 0.96388(14) 0.9172(2) 0.0634(9) Uani 0.50 1 d P B 1
H41L H 0.6570 0.9489 0.9591 0.076 Uiso 0.50 1 calc PR B 1
C51L C 0.7642(6) 1.0119(3) 0.9587(5) 0.126(2) Uiso 0.50 1 d P B 1
C61L C 0.6621(8) 1.0120(3) 0.8296(5) 0.076(2) Uani 0.50 1 d P B 1
H61A H 0.6054 0.9953 0.8059 0.114 Uiso 0.50 1 calc PR B 1
H61B H 0.7221 1.0091 0.8019 0.114 Uiso 0.50 1 calc PR B 1
H61C H 0.6434 1.0436 0.8328 0.114 Uiso 0.50 1 calc PR B 1
O22L O 0.54996(19) 0.94924(8) 0.89218(12) 0.0510(5) Uani 0.50 1 d P B 2
N22L N 0.6566(5) 0.9993(2) 0.9535(3) 0.0572(14) Uani 0.50 1 d P B 2
C42L C 0.6301(3) 0.96388(14) 0.9172(2) 0.0634(9) Uani 0.50 1 d P B 2
H42L H 0.6862 0.9453 0.9083 0.076 Uiso 0.50 1 calc PR B 2
C52L C 0.7642(6) 1.0119(3) 0.9587(5) 0.126(2) Uiso 0.50 1 d P B 2
C62L C 0.5843(16) 1.0296(7) 0.9693(11) 0.157(7) Uiso 0.50 1 d P B 2
H62A H 0.5380 1.0347 0.9269 0.236 Uiso 0.50 1 calc PR B 2
H62B H 0.6172 1.0577 0.9841 0.236 Uiso 0.50 1 calc PR B 2
H62C H 0.5459 1.0181 1.0084 0.236 Uiso 0.50 1 calc PR B 2
O1S O -0.0588(4) 0.1117(2) 0.5039(3) 0.142(2) Uani 1 1 d . . .
N1S N -0.0018(5) 0.06924(19) 0.5911(4) 0.1143(18) Uani 1 1 d . . .
C1S C -0.0478(7) 0.1022(3) 0.5652(4) 0.127(3) Uani 1 1 d . . .
H1S H -0.0771 0.1218 0.5979 0.153 Uiso 1 1 calc R . .
C2S C 0.0440(12) 0.0354(6) 0.5530(8) 0.243(7) Uiso 1 1 d . . .
H2S1 H 0.0025 0.0292 0.5087 0.365 Uiso 1 1 calc R . .
H2S2 H 0.0495 0.0083 0.5824 0.365 Uiso 1 1 calc R . .
H2S3 H 0.1120 0.0450 0.5414 0.365 Uiso 1 1 calc R . .
C3S C 0.0103(8) 0.0593(4) 0.6627(5) 0.151(3) Uiso 1 1 d . . .
H3S1 H 0.0762 0.0705 0.6825 0.227 Uiso 1 1 calc R . .
H3S2 H 0.0074 0.0269 0.6692 0.227 Uiso 1 1 calc R . .
H3S3 H -0.0442 0.0734 0.6878 0.227 Uiso 1 1 calc R . .
O2S O 0.7497(4) 0.62113(19) 0.6175(3) 0.0964(15) Uiso 0.75 1 d P C 1
N2S N 0.6471(3) 0.66521(14) 0.6786(2) 0.0526(9) Uani 0.75 1 d P C 1
C4S C 0.6679(5) 0.63024(19) 0.6397(3) 0.0664(13) Uani 0.75 1 d P C 1
H4S H 0.6136 0.6102 0.6278 0.080 Uiso 0.75 1 calc PR C 1
C5S C 0.7268(5) 0.6952(2) 0.7043(3) 0.0694(14) Uani 0.75 1 d P C 1
H5S1 H 0.7451 0.6892 0.7550 0.104 Uiso 0.75 1 calc PR C 1
H5S2 H 0.7032 0.7261 0.6985 0.104 Uiso 0.75 1 calc PR C 1
H5S3 H 0.7865 0.6907 0.6767 0.104 Uiso 0.75 1 calc PR C 1
C6S C 0.5484(4) 0.6715(2) 0.7055(4) 0.0761(17) Uani 0.75 1 d P C 1
H6S1 H 0.4994 0.6514 0.6802 0.114 Uiso 0.75 1 calc PR C 1
H6S2 H 0.5267 0.7024 0.6978 0.114 Uiso 0.75 1 calc PR C 1
H6S3 H 0.5518 0.6647 0.7569 0.114 Uiso 0.75 1 calc PR C 1
O3S O 0.5385(5) 0.2311(2) 0.8857(3) 0.1431(19) Uiso 0.50 1 d P D 1
N3S N 0.5640(4) 0.1714(2) 0.9566(3) 0.1066(18) Uani 0.50 1 d P D 1
C7S C 0.5269(6) 0.1857(3) 0.8974(3) 0.078(2) Uani 0.706(9) 1 d P D 1
H7S H 0.4930 0.1668 0.8628 0.093 Uiso 0.706(9) 1 calc PR D 1
C8S C 0.5437(8) 0.1191(3) 0.9729(5) 0.107(3) Uani 0.706(9) 1 d P D 1
C9S C 0.6210(5) 0.1890(3) 1.0165(4) 0.077(2) Uani 0.706(9) 1 d P D 1
O32S O 0.5385(5) 0.2311(2) 0.8857(3) 0.1431(19) Uiso 0.50 1 d P D 2
N32S N 0.5640(4) 0.1714(2) 0.9566(3) 0.1066(18) Uani 0.50 1 d P D 2
C72S C 0.5777(13) 0.2219(6) 0.9507(10) 0.078(5) Uiso 0.294(9) 1 d P D 2
H72S H 0.6074 0.2418 0.9856 0.093 Uiso 0.294(9) 1 calc PR D 2
C82S C 0.5243(13) 0.1510(7) 0.8970(10) 0.078(5) Uiso 0.294(9) 1 d P D 2
C92S C 0.6307(17) 0.1562(9) 1.0114(12) 0.094(6) Uiso 0.294(9) 1 d P D 2
N1A N 0.5851(3) -0.05632(15) 0.1750(3) 0.0846(11) Uani 1 1 d . . .
C1A C 0.6274(4) -0.02218(17) 0.1727(3) 0.0768(12) Uani 1 1 d . . .
C2A C 0.6823(3) 0.01941(15) 0.1758(3) 0.0821(15) Uani 1 1 d . . .
H2A1 H 0.6394 0.0428 0.1944 0.123 Uiso 1 1 calc R . .
H2A2 H 0.7007 0.0275 0.1276 0.123 Uiso 1 1 calc R . .
H2A3 H 0.7442 0.0162 0.2075 0.123 Uiso 1 1 calc R . .
N2A N 0.5291(4) 0.83947(19) 0.4479(3) 0.0741(13) Uani 0.75 1 d P E 1
C3A C 0.6010(4) 0.84450(17) 0.4837(3) 0.0553(11) Uani 0.75 1 d P E 1
C4A C 0.6924(4) 0.85139(17) 0.5313(2) 0.0549(11) Uani 0.75 1 d P E 1
O4S O 0.7840(8) 1.1082(4) 0.6565(6) 0.129(4) Uani 0.50 1 d P F 2
N4S N 0.6689(7) 1.0716(3) 0.7202(5) 0.088(2) Uiso 0.50 1 d PD F 2
C10S C 0.7639(12) 1.0811(5) 0.6985(8) 0.112(4) Uiso 0.50 1 d P F 2
H10S H 0.8187 1.0639 0.7196 0.134 Uiso 0.50 1 calc PR F 2
C11S C 0.5829(12) 1.0979(5) 0.6974(9) 0.119(5) Uiso 0.50 1 d PD F 2
H11A H 0.5454 1.0832 0.6569 0.178 Uiso 0.50 1 calc PR F 2
H11B H 0.6055 1.1274 0.6825 0.178 Uiso 0.50 1 calc PR F 2
H11C H 0.5385 1.1011 0.7370 0.178 Uiso 0.50 1 calc PR F 2
C12S C 0.6607(11) 1.0387(5) 0.7647(7) 0.103(4) Uani 0.50 1 d P F 2
H12A H 0.6925 1.0120 0.7460 0.155 Uiso 0.50 1 calc PR F 2
H12B H 0.5887 1.0327 0.7706 0.155 Uiso 0.50 1 calc PR F 2
H12C H 0.6947 1.0465 0.8112 0.155 Uiso 0.50 1 calc PR F 2
N3A N 0.7079(14) 1.1028(6) 0.6565(10) 0.148(6) Uiso 0.50 1 d PDU G 1
C5A C 0.6429(12) 1.1063(5) 0.6872(9) 0.110(4) Uiso 0.50 1 d PDU G 1
C6A C 0.5543(10) 1.1228(5) 0.7194(7) 0.101(4) Uiso 0.50 1 d PDU G 1
O1W O 0.0680(5) 0.1892(2) 0.4594(4) 0.0748(16) Uiso 0.50 1 d P . .
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
O1 Cu1 O7 89.91(10) . . ?
O1 Cu1 O5 90.03(10) . . ?
O7 Cu1 O5 168.42(8) . . ?
O1 Cu1 O3 168.20(8) . . ?
O7 Cu1 O3 88.50(9) . . ?
O5 Cu1 O3 89.20(9) . . ?
O1 Cu1 O1L 94.35(9) . . ?
O7 Cu1 O1L 93.55(10) . . ?
O5 Cu1 O1L 98.00(10) . . ?
O3 Cu1 O1L 97.42(9) . . ?
O1 Cu1 Cu2 84.44(6) . . ?
O7 Cu1 Cu2 86.16(6) . . ?
O5 Cu1 Cu2 82.31(6) . . ?
O3 Cu1 Cu2 83.79(6) . . ?
O1L Cu1 Cu2 178.76(8) . . ?
O2 Cu2 O8 89.60(10) . . ?
O2 Cu2 O6 90.01(10) . . ?
O8 Cu2 O6 169.46(9) . . ?
O2 Cu2 O4 170.00(8) . . ?
O8 Cu2 O4 89.23(10) . . ?
O6 Cu2 O4 89.33(10) . . ?
O2 Cu2 O21L 95.46(9) . . ?
O8 Cu2 O21L 92.44(9) . . ?
O6 Cu2 O21L 98.08(9) . . ?
O4 Cu2 O21L 94.52(9) . . ?
O2 Cu2 Cu1 84.74(6) . . ?
O8 Cu2 Cu1 82.80(7) . . ?
O6 Cu2 Cu1 86.68(6) . . ?
O4 Cu2 Cu1 85.26(6) . . ?
O21L Cu2 Cu1 175.24(7) . . ?
C1 O1 Cu1 121.90(18) . . ?
C1 O2 Cu2 122.54(17) . . ?
C24 O3 Cu1 122.55(17) . . ?
C24 O4 Cu2 122.19(18) . . ?
C5 O9 C49 117.0(2) . . ?
C23 O10 C50 117.3(2) . . ?
O1 C1 O2 125.9(2) . . ?
O1 C1 C2 117.6(2) . . ?
O2 C1 C2 116.5(2) . . ?
C3 C2 C7 119.2(2) . . ?
C3 C2 C1 119.9(2) . . ?
C7 C2 C1 120.9(2) . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 C8 121.3(3) . . ?
C5 C4 C8 120.0(2) . . ?
O9 C5 C6 124.5(3) . . ?
O9 C5 C4 115.5(2) . . ?
C6 C5 C4 120.0(3) . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C2 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C9 C8 C4 177.6(3) . . ?
C8 C9 C10 177.4(3) . . ?
C11 C10 C15 119.4(3) . . ?
C11 C10 C9 120.7(3) . . ?
C15 C10 C9 120.0(2) . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 C16 120.6(3) . 3_677 ?
C13 C12 C16 120.2(3) . 3_677 ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 119.9(3) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
C17 C16 C12 178.4(4) . 3_677 ?
C16 C17 C18 176.5(3) . . ?
C19 C18 C23 118.3(2) . . ?
C19 C18 C17 120.1(3) . . ?
C23 C18 C17 121.5(3) . . ?
C20 C19 C18 121.5(2) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 119.2(2) . . ?
C19 C20 C24 119.6(2) . . ?
C21 C20 C24 120.9(2) . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
O10 C23 C22 124.6(3) . . ?
O10 C23 C18 115.5(3) . . ?
C22 C23 C18 119.9(3) . . ?
O3 C24 O4 125.5(2) . . ?
O3 C24 C20 117.6(2) . . ?
O4 C24 C20 116.9(2) . . ?
O9 C49 H49A 109.5 . . ?
O9 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O9 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O10 C50 H50A 109.5 . . ?
O10 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O10 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C25 O5 Cu1 125.09(19) . . ?
C25 O6 Cu2 120.79(18) . . ?
C48 O7 Cu1 120.24(19) . . ?
C48 O8 Cu2 125.0(2) . . ?
C29 O11 C51 117.8(2) . . ?
C47 O12 C52 116.7(3) . . ?
O5 C25 O6 124.8(3) . . ?
O5 C25 C26 117.7(2) . . ?
O6 C25 C26 117.5(2) . . ?
C31 C26 C27 118.8(3) . . ?
C31 C26 C25 120.6(2) . . ?
C27 C26 C25 120.6(2) . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.6(2) . . ?
C27 C28 C32 121.1(3) . . ?
C29 C28 C32 119.3(3) . . ?
O11 C29 C30 125.2(3) . . ?
O11 C29 C28 115.0(3) . . ?
C30 C29 C28 119.8(3) . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C26 121.5(3) . . ?
C30 C31 H31 119.3 . . ?
C26 C31 H31 119.3 . . ?
C33 C32 C28 177.7(3) . . ?
C32 C33 C34 174.6(4) . . ?
C35 C34 C39 119.0(3) . . ?
C35 C34 C33 121.1(3) . . ?
C39 C34 C33 119.7(3) . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 119.6(3) . . ?
C35 C36 C40 120.6(3) . 3_677 ?
C37 C36 C40 119.8(3) . 3_677 ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 121.1(3) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C34 119.5(3) . . ?
C38 C39 H39 120.2 . . ?
C34 C39 H39 120.2 . . ?
C41 C40 C36 179.3(4) . 3_677 ?
C40 C41 C42 176.1(4) . . ?
C43 C42 C47 119.1(3) . . ?
C43 C42 C41 119.6(3) . . ?
C47 C42 C41 121.3(3) . . ?
C42 C43 C44 121.5(3) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C43 C44 C45 118.8(3) . . ?
C43 C44 C48 119.3(2) . . ?
C45 C44 C48 121.8(3) . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 119.7(3) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
O12 C47 C46 124.5(3) . . ?
O12 C47 C42 115.6(3) . . ?
C46 C47 C42 119.9(3) . . ?
O7 C48 O8 125.4(3) . . ?
O7 C48 C44 118.6(2) . . ?
O8 C48 C44 116.0(2) . . ?
O11 C51 H51A 109.5 . . ?
O11 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O11 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O12 C52 H52A 109.5 . . ?
O12 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O12 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C1L O1L C12L 78.2(9) . . ?
C1L O1L C13L 61.0(10) . . ?
C12L O1L C13L 125.1(13) . . ?
C1L O1L Cu1 137.8(3) . . ?
C12L O1L Cu1 119.4(9) . . ?
C13L O1L Cu1 115.6(10) . . ?
C1L N1L C2L 122.8(5) . . ?
C1L N1L C3L 120.1(5) . . ?
C2L N1L C3L 116.5(5) . . ?
O1L C1L N1L 128.4(5) . . ?
O1L C1L H1L 115.8 . . ?
N1L C1L H1L 115.8 . . ?
C12L N12L C22L 124.3(17) . . ?
C12L N12L C32L 121.0(18) . . ?
C22L N12L C32L 114.3(18) . . ?
O1L C12L N12L 125.3(17) . . ?
O1L C12L H12L 117.4 . . ?
N12L C12L H12L 117.4 . . ?
N12L C22L H22A 109.5 . . ?
N12L C22L H22B 109.5 . . ?
H22A C22L H22B 109.5 . . ?
N12L C22L H22C 109.5 . . ?
H22A C22L H22C 109.5 . . ?
H22B C22L H22C 109.5 . . ?
N12L C32L H32A 109.5 . . ?
N12L C32L H32B 109.5 . . ?
H32A C32L H32B 109.5 . . ?
N12L C32L H32C 109.5 . . ?
H32A C32L H32C 109.5 . . ?
H32B C32L H32C 109.5 . . ?
C13L N13L C23L 121(2) . . ?
C13L N13L C33L 122(3) . . ?
C23L N13L C33L 110(2) . . ?
N13L C13L O1L 126(2) . . ?
N13L C13L H13L 117.2 . . ?
O1L C13L H13L 117.2 . . ?
C41L O21L Cu2 121.6(3) . . ?
C41L N21L C61L 117.8(7) . . ?
C41L N21L C51L 112.7(6) . . ?
C61L N21L C51L 129.4(7) . . ?
O21L C41L N21L 130.9(5) . . ?
O21L C41L H41L 114.5 . . ?
N21L C41L H41L 114.5 . . ?
N22L C62L H62A 109.5 . . ?
N22L C62L H62B 109.5 . . ?
H62A C62L H62B 109.5 . . ?
N22L C62L H62C 109.5 . . ?
H62A C62L H62C 109.5 . . ?
H62B C62L H62C 109.5 . . ?
C1S N1S C3S 125.2(8) . . ?
C1S N1S C2S 126.5(10) . . ?
C3S N1S C2S 108.3(9) . . ?
O1S C1S N1S 126.5(10) . . ?
O1S C1S H1S 116.7 . . ?
N1S C1S H1S 116.7 . . ?
N1S C2S H2S1 109.5 . . ?
N1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
N1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N1S C3S H3S1 109.5 . . ?
N1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
N1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C4S N2S C6S 121.6(5) . . ?
C4S N2S C5S 120.4(5) . . ?
C6S N2S C5S 117.4(5) . . ?
O2S C4S N2S 126.3(6) . . ?
O2S C4S H4S 116.8 . . ?
N2S C4S H4S 116.8 . . ?
C7S N3S C9S 136.8(8) . . ?
C7S N3S C8S 115.9(7) . . ?
C9S N3S C8S 107.3(6) . . ?
N3S C7S O3S 115.7(7) . . ?
N3S C7S H7S 122.2 . . ?
O3S C7S H7S 122.2 . . ?
N1A C1A C2A 175.4(6) . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
N2A C3A C4A 178.6(6) . . ?
C12S N4S C10S 117.6(12) . . ?
C12S N4S C11S 120.9(13) . . ?
C10S N4S C11S 121.5(13) . . ?
O4S C10S N4S 126.4(15) . . ?
O4S C10S H10S 116.8 . . ?
N4S C10S H10S 116.8 . . ?
N4S C11S H11A 109.5 . . ?
N4S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
N4S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
N4S C12S H12A 109.5 . . ?
N4S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
N4S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
N3A C5A C6A 164(2) . . ?
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 O1 1.960(2) . ?
Cu1 O7 1.968(2) . ?
Cu1 O5 1.976(2) . ?
Cu1 O3 1.9806(19) . ?
Cu1 O1L 2.132(2) . ?
Cu1 Cu2 2.6178(6) . ?
Cu2 O2 1.944(2) . ?
Cu2 O8 1.954(2) . ?
Cu2 O6 1.958(2) . ?
Cu2 O4 1.959(2) . ?
Cu2 O21L 2.166(2) . ?
O1 C1 1.264(3) . ?
O2 C1 1.265(3) . ?
O3 C24 1.262(3) . ?
O4 C24 1.265(3) . ?
O9 C5 1.349(3) . ?
O9 C49 1.439(4) . ?
O10 C23 1.348(4) . ?
O10 C50 1.433(4) . ?
C1 C2 1.490(4) . ?
C2 C3 1.389(4) . ?
C2 C7 1.392(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(4) . ?
C4 C8 1.432(4) . ?
C5 C6 1.402(4) . ?
C6 C7 1.378(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.201(4) . ?
C9 C10 1.429(4) . ?
C10 C11 1.403(4) . ?
C10 C15 1.404(4) . ?
C11 C12 1.400(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.406(4) . ?
C12 C16 1.436(4) 3_677 ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.200(4) . ?
C16 C12 1.436(4) 3_677 ?
C17 C18 1.428(4) . ?
C18 C19 1.397(4) . ?
C18 C23 1.422(4) . ?
C19 C20 1.389(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(3) . ?
C20 C24 1.490(4) . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(4) . ?
C22 H22 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O5 C25 1.263(3) . ?
O6 C25 1.269(3) . ?
O7 C48 1.261(3) . ?
O8 C48 1.265(3) . ?
O11 C29 1.355(4) . ?
O11 C51 1.438(4) . ?
O12 C47 1.357(4) . ?
O12 C52 1.441(4) . ?
C25 C26 1.483(4) . ?
C26 C31 1.392(4) . ?
C26 C27 1.401(4) . ?
C27 C28 1.386(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.418(4) . ?
C28 C32 1.431(4) . ?
C29 C30 1.390(4) . ?
C30 C31 1.388(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.196(4) . ?
C33 C34 1.429(4) . ?
C34 C35 1.395(4) . ?
C34 C39 1.405(5) . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(5) . ?
C36 C40 1.443(4) 3_677 ?
C37 C38 1.378(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.195(5) . ?
C40 C36 1.443(4) 3_677 ?
C41 C42 1.427(4) . ?
C42 C43 1.385(4) . ?
C42 C47 1.412(4) . ?
C43 C44 1.388(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.396(4) . ?
C44 C48 1.482(4) . ?
C45 C46 1.388(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(4) . ?
C46 H46 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O1L C1L 1.153(5) . ?
O1L C12L 1.162(18) . ?
O1L C13L 1.33(2) . ?
N1L C1L 1.334(6) . ?
N1L C2L 1.439(7) . ?
N1L C3L 1.473(8) . ?
C1L H1L 0.9500 . ?
C2L H2L1 0.9800 . ?
C2L H2L2 0.9800 . ?
C2L H2L3 0.9800 . ?
C3L H3L1 0.9800 . ?
C3L H3L2 0.9800 . ?
C3L H3L3 0.9800 . ?
N12L C12L 1.33(2) . ?
N12L C22L 1.45(3) . ?
N12L C32L 1.49(3) . ?
C12L H12L 0.9500 . ?
C22L H22A 0.9800 . ?
C22L H22B 0.9800 . ?
C22L H22C 0.9800 . ?
C32L H32A 0.9800 . ?
C32L H32B 0.9800 . ?
C32L H32C 0.9800 . ?
N13L C13L 1.30(3) . ?
N13L C23L 1.42(3) . ?
N13L C33L 1.63(5) . ?
C13L H13L 0.9500 . ?
C23L H23A 0.9800 . ?
C23L H23B 0.9800 . ?
C23L H23C 0.9800 . ?
C33L H33A 0.9800 . ?
C33L H33B 0.9800 . ?
C33L H33C 0.9800 . ?
O21L C41L 1.209(5) . ?
N21L C41L 1.247(8) . ?
N21L C61L 1.376(12) . ?
N21L C51L 1.591(10) . ?
C41L H41L 0.9500 . ?
C61L H61A 0.9800 . ?
C61L H61B 0.9800 . ?
C61L H61C 0.9800 . ?
N22L C62L 1.36(2) . ?
C62L H62A 0.9800 . ?
C62L H62B 0.9800 . ?
C62L H62C 0.9800 . ?
O1S C1S 1.181(8) . ?
N1S C1S 1.241(8) . ?
N1S C3S 1.373(10) . ?
N1S C2S 1.400(15) . ?
C1S H1S 0.9500 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
O2S C4S 1.212(7) . ?
N2S C4S 1.317(6) . ?
N2S C6S 1.440(6) . ?
N2S C5S 1.440(6) . ?
C4S H4S 0.9500 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
O3S C7S 1.389(10) . ?
N3S C7S 1.255(8) . ?
N3S C9S 1.409(9) . ?
N3S C8S 1.624(10) . ?
C7S H7S 0.9500 . ?
C72S H72S 0.9500 . ?
N1A C1A 1.168(6) . ?
C1A C2A 1.441(7) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
N2A C3A 1.134(7) . ?
C3A C4A 1.464(8) . ?
O4S C10S 1.175(17) . ?
N4S C12S 1.302(15) . ?
N4S C10S 1.372(18) . ?
N4S C11S 1.421(14) . ?
C10S H10S 0.9500 . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
N3A C5A 1.069(14) . ?
C5A C6A 1.438(15) . ?
