 
data_cy4-80-ap-a2
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C38 H90 Mn Mo6 N7 O26'
_chemical_formula_weight          1691.75
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Mo'  'Mo'  -1.6832   0.6857
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mn'  'Mn'   0.3368   0.7283
 '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'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    C2/c
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    24.6971(16)
_cell_length_b                    12.6758(8)
_cell_length_c                    18.8241(10)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.641(5)
_cell_angle_gamma                 90.00
_cell_volume                      5892.6(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     3743
_cell_measurement_theta_min       2.80
_cell_measurement_theta_max       25.7
 
_exptl_crystal_description        block
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.28
_exptl_crystal_size_mid           0.06
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       none
_exptl_crystal_density_diffrn     1.907
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3408
_exptl_absorpt_coefficient_mu     1.527
_exptl_absorpt_correction_type    analytical
_exptl_absorpt_correction_T_min   0.6744
_exptl_absorpt_correction_T_max   0.9276
_exptl_absorpt_process_details     
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Oxford Gemini Ultra A'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         none
_diffrn_reflns_number             23531
_diffrn_reflns_av_R_equivalents   0.0756
_diffrn_reflns_av_sigmaI/netI     0.0769
_diffrn_reflns_limit_h_min        -30
_diffrn_reflns_limit_h_max        30
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          2.81
_diffrn_reflns_theta_max          25.73
_reflns_number_total              5603
_reflns_number_gt                 3808
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution     'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0258P)²+17.7341P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     none
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        none
_refine_ls_number_reflns          5603
_refine_ls_number_parameters      358
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0802
_refine_ls_R_factor_gt            0.0453
_refine_ls_wR_factor_ref          0.1075
_refine_ls_wR_factor_gt           0.0885
_refine_ls_goodness_of_fit_ref    1.054
_refine_ls_restrained_S_all       1.054
_refine_ls_shift/su_max           0.002
_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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Mo1 Mo 0.59572(2) 0.62530(4) 0.09760(2) 0.01399(15) Uani 1 1 d . . .
Mo2 Mo 0.49329(2) 0.23248(4) -0.00312(3) 0.01413(15) Uani 1 1 d . . .
Mo3 Mo 0.58829(2) 0.35907(4) 0.09516(2) 0.01393(15) Uani 1 1 d . . .
Mn1 Mn 0.5000 0.5000 0.0000 0.0087(3) Uani 1 2 d S . .
O1 O 0.52398(16) 0.4950(3) 0.09836(17) 0.0118(9) Uani 1 1 d . . .
O2 O 0.44201(16) 0.3835(3) 0.01489(18) 0.0124(9) Uani 1 1 d . . .
O3 O 0.44855(16) 0.6140(3) 0.01892(18) 0.0131(9) Uani 1 1 d . . .
O4 O 0.59444(17) 0.3583(3) 0.18548(19) 0.0206(10) Uani 1 1 d . . .
O5 O 0.63689(17) 0.2745(3) 0.06527(19) 0.0211(10) Uani 1 1 d . . .
O6 O 0.52366(16) 0.2750(3) 0.08682(18) 0.0149(9) Uani 1 1 d . . .
O7 O 0.54271(18) 0.1525(3) -0.0354(2) 0.0216(10) Uani 1 1 d . . .
O8 O 0.44337(18) 0.1503(3) 0.0258(2) 0.0229(10) Uani 1 1 d . . .
O9 O 0.53412(16) 0.7182(3) 0.09281(18) 0.0137(9) Uani 1 1 d . . .
O10 O 0.62387(16) 0.4896(3) 0.07052(18) 0.0151(9) Uani 1 1 d . . .
O11 O 0.64881(17) 0.7018(3) 0.07001(19) 0.0209(10) Uani 1 1 d . . .
O12 O 0.60127(17) 0.6200(3) 0.18792(19) 0.0203(10) Uani 1 1 d . . .
O13 O 0.6904(2) 0.0547(5) 0.2214(3) 0.0525(16) Uani 1 1 d . . .
N1 N 0.38451(19) 0.4983(4) 0.1786(2) 0.0140(11) Uani 1 1 d . . .
H1A H 0.3884 0.4384 0.2048 0.021 Uiso 0.67 1 calc PR . .
H1B H 0.3503 0.5013 0.1602 0.021 Uiso 0.67 1 calc PR . .
H1C H 0.3905 0.5555 0.2068 0.021 Uiso 0.67 1 calc PR . .
N2 N 0.2935(2) 0.0037(4) 1.0227(2) 0.0148(11) Uani 1 1 d . . .
N3 N 0.5000 0.0033(6) 0.7500 0.0196(17) Uani 1 2 d S . .
N4 N 0.7311(2) 0.2158(5) 0.2310(3) 0.0306(15) Uani 1 1 d . . .
C1 C 0.4236(2) 0.4977(5) 0.1208(3) 0.0124(12) Uani 1 1 d . . .
C2 C 0.4812(2) 0.4951(5) 0.1508(3) 0.0161(13) Uani 1 1 d . . .
H2A H 0.4863 0.5572 0.1821 0.019 Uiso 1 1 calc R . .
H2B H 0.4852 0.4313 0.1807 0.019 Uiso 1 1 calc R . .
C3 C 0.4135(2) 0.6008(5) 0.0796(3) 0.0153(14) Uani 1 1 d . . .
H3A H 0.3753 0.6022 0.0629 0.018 Uiso 1 1 calc R . .
H3B H 0.4188 0.6612 0.1123 0.018 Uiso 1 1 calc R . .
C4 C 0.4093(2) 0.3986(5) 0.0767(3) 0.0158(14) Uani 1 1 d . . .
H4A H 0.4129 0.3357 0.1076 0.019 Uiso 1 1 calc R . .
H4B H 0.3709 0.4034 0.0614 0.019 Uiso 1 1 calc R . .
C5 C 0.3050(3) 0.0613(5) 0.9540(3) 0.0216(15) Uani 1 1 d . . .
H5A H 0.3359 0.1098 0.9621 0.026 Uiso 1 1 calc R . .
H5B H 0.3161 0.0090 0.9179 0.026 Uiso 1 1 calc R . .
C6 C 0.2580(3) 0.1239(5) 0.9246(3) 0.0306(17) Uani 1 1 d . . .
H6A H 0.2288 0.0757 0.9105 0.046 Uiso 1 1 calc R . .
H6B H 0.2698 0.1641 0.8831 0.046 Uiso 1 1 calc R . .
H6C H 0.2449 0.1725 0.9610 0.046 Uiso 1 1 calc R . .
C7 C 0.2813(3) 0.0806(5) 1.0821(3) 0.0199(15) Uani 1 1 d . . .
H7A H 0.2486 0.1216 1.0688 0.024 Uiso 1 1 calc R . .
H7B H 0.2728 0.0400 1.1255 0.024 Uiso 1 1 calc R . .
C8 C 0.3267(3) 0.1569(5) 1.0993(3) 0.0251(16) Uani 1 1 d . . .
H8A H 0.3588 0.1175 1.1149 0.038 Uiso 1 1 calc R . .
H8B H 0.3154 0.2046 1.1373 0.038 Uiso 1 1 calc R . .
H8C H 0.3353 0.1981 1.0569 0.038 Uiso 1 1 calc R . .
C9 C 0.3443(2) -0.0602(5) 1.0396(3) 0.0183(14) Uani 1 1 d . . .
H9A H 0.3488 -0.1143 1.0021 0.022 Uiso 1 1 calc R . .
H9B H 0.3760 -0.0125 1.0375 0.022 Uiso 1 1 calc R . .
C10 C 0.3447(3) -0.1148(5) 1.1111(3) 0.0254(15) Uani 1 1 d . . .
H10A H 0.3430 -0.0618 1.1489 0.038 Uiso 1 1 calc R . .
H10B H 0.3780 -0.1562 1.1165 0.038 Uiso 1 1 calc R . .
H10C H 0.3132 -0.1617 1.1142 0.038 Uiso 1 1 calc R . .
C11 C 0.2447(3) -0.0665(5) 1.0145(3) 0.0220(15) Uani 1 1 d . . .
H11A H 0.2120 -0.0213 1.0133 0.026 Uiso 1 1 calc R . .
H11B H 0.2423 -0.1117 1.0573 0.026 Uiso 1 1 calc R . .
C12 C 0.2436(3) -0.1370(5) 0.9494(3) 0.0254(16) Uani 1 1 d . . .
H12A H 0.2396 -0.0935 0.9066 0.038 Uiso 1 1 calc R . .
H12B H 0.2130 -0.1860 0.9524 0.038 Uiso 1 1 calc R . .
H12C H 0.2775 -0.1769 0.9471 0.038 Uiso 1 1 calc R . .
C13 C 0.5161(6) 0.1181(12) 0.7674(7) 0.037(4) Uiso 0.50 1 d P . .
C14 C 0.5252(6) 0.1986(13) 0.7612(8) 0.043(4) Uiso 0.50 1 d P . .
C15' C 0.4449(7) -0.0257(12) 0.7761(8) 0.041(4) Uiso 0.50 1 d P . .
C15 C 0.5009(6) -0.0119(10) 0.8323(6) 0.026(3) Uiso 0.50 1 d P . .
C16 C 0.4425(3) -0.0016(6) 0.8635(4) 0.042(2) Uani 1 1 d . . .
C17 C 0.4536(6) -0.0624(12) 0.7154(7) 0.038(4) Uiso 0.50 1 d P . .
C18 C 0.4608(7) -0.1793(14) 0.7278(8) 0.050(4) Uiso 0.50 1 d P . .
C19 C 0.6898(3) 0.1525(7) 0.2171(4) 0.041(2) Uani 1 1 d . . .
H19 H 0.6567 0.1845 0.2025 0.049 Uiso 1 1 calc R . .
C20 C 0.7232(3) 0.3286(6) 0.2294(4) 0.039(2) Uani 1 1 d . . .
H20A H 0.6926 0.3457 0.1980 0.058 Uiso 1 1 calc R . .
H20B H 0.7560 0.3628 0.2117 0.058 Uiso 1 1 calc R . .
H20C H 0.7158 0.3541 0.2775 0.058 Uiso 1 1 calc R . .
C21 C 0.7837(3) 0.1744(7) 0.2512(4) 0.044(2) Uani 1 1 d . . .
H21A H 0.7828 0.0972 0.2494 0.066 Uiso 1 1 calc R . .
H21B H 0.7928 0.1975 0.2995 0.066 Uiso 1 1 calc R . .
H21C H 0.8110 0.2007 0.2182 0.066 Uiso 1 1 calc R . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Mo1 O12 1.706(4) . ?
Mo1 O11 1.716(4) . ?
Mo1 O9 1.925(4) . ?
Mo1 O10 1.926(4) . ?
Mo1 O2 2.307(3) 5_665 ?
Mo1 O1 2.422(4) . ?
Mo2 O7 1.704(4) . ?
Mo2 O8 1.708(4) . ?
Mo2 O9 1.917(3) 5_665 ?
Mo2 O6 1.921(4) . ?
Mo2 O2 2.322(4) . ?
Mo2 O3 2.438(4) 5_665 ?
Mo3 O4 1.705(4) . ?
Mo3 O5 1.709(4) . ?
Mo3 O6 1.924(4) . ?
Mo3 O10 1.933(4) . ?
Mo3 O1 2.345(4) . ?
Mo3 O3 2.348(3) 5_665 ?
Mn1 O1 1.939(3) 5_665 ?
Mn1 O1 1.939(3) . ?
Mn1 O3 1.960(4) . ?
Mn1 O3 1.960(4) 5_665 ?
Mn1 O2 2.079(4) 5_665 ?
Mn1 O2 2.079(4) . ?
O1 C2 1.454(6) . ?
O2 C4 1.437(6) . ?
O2 Mo1 2.307(3) 5_665 ?
O3 C3 1.451(6) . ?
O3 Mo3 2.348(3) 5_665 ?
O3 Mo2 2.438(4) 5_665 ?
O9 Mo2 1.917(3) 5_665 ?
O13 C19 1.242(9) . ?
N1 C1 1.463(7) . ?
N2 C11 1.505(8) . ?
N2 C5 1.515(7) . ?
N2 C7 1.517(7) . ?
N2 C9 1.523(7) . ?
N3 C15' 1.497(16) . ?
N3 C15' 1.497(16) 2_656 ?
N3 C13 1.543(15) . ?
N3 C13 1.543(15) 2_656 ?
N3 C17 1.554(15) . ?
N3 C17 1.554(15) 2_656 ?
N3 C15 1.561(12) 2_656 ?
N3 C15 1.561(12) . ?
N4 C19 1.322(9) . ?
N4 C20 1.444(9) . ?
N4 C21 1.448(8) . ?
C1 C2 1.524(8) . ?
C1 C3 1.539(8) . ?
C1 C4 1.546(8) . ?
C5 C6 1.504(9) . ?
C7 C8 1.514(9) . ?
C9 C10 1.514(8) . ?
C11 C12 1.517(8) . ?
C13 C13 1.02(3) 2_656 ?
C13 C14 1.051(18) . ?
C13 C14 1.535(18) 2_656 ?
C14 C14 1.31(3) 2_656 ?
C14 C13 1.535(18) 2_656 ?
C15' C17 1.254(18) . ?
C15' C16 1.675(16) . ?
C15' C15 1.741(19) . ?
C15 C16 1.570(15) . ?
C15 C17 1.582(19) 2_656 ?
C17 C18 1.51(2) . ?
C17 C15 1.582(19) 2_656 ?
 
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
O12 Mo1 O11 105.70(19) . . ?
O12 Mo1 O9 97.19(18) . . ?
O11 Mo1 O9 104.24(19) . . ?
O12 Mo1 O10 101.76(18) . . ?
O11 Mo1 O10 98.35(18) . . ?
O9 Mo1 O10 145.22(16) . . ?
O12 Mo1 O2 160.13(17) . 5_665 ?
O11 Mo1 O2 92.95(16) . 5_665 ?
O9 Mo1 O2 71.07(14) . 5_665 ?
O10 Mo1 O2 81.80(14) . 5_665 ?
O12 Mo1 O1 91.04(16) . . ?
O11 Mo1 O1 161.54(15) . . ?
O9 Mo1 O1 80.78(15) . . ?
O10 Mo1 O1 70.06(15) . . ?
O2 Mo1 O1 71.61(13) 5_665 . ?
O7 Mo2 O8 105.9(2) . . ?
O7 Mo2 O9 97.30(17) . 5_665 ?
O8 Mo2 O9 103.30(18) . 5_665 ?
O7 Mo2 O6 101.94(18) . . ?
O8 Mo2 O6 99.60(18) . . ?
O9 Mo2 O6 144.64(16) 5_665 . ?
O7 Mo2 O2 159.47(17) . . ?
O8 Mo2 O2 93.41(17) . . ?
O9 Mo2 O2 70.86(14) 5_665 . ?
O6 Mo2 O2 81.28(14) . . ?
O7 Mo2 O3 90.33(17) . 5_665 ?
O8 Mo2 O3 162.55(16) . 5_665 ?
O9 Mo2 O3 80.52(14) 5_665 5_665 ?
O6 Mo2 O3 70.07(14) . 5_665 ?
O2 Mo2 O3 71.53(13) . 5_665 ?
O4 Mo3 O5 105.64(19) . . ?
O4 Mo3 O6 98.21(18) . . ?
O5 Mo3 O6 102.15(19) . . ?
O4 Mo3 O10 102.02(17) . . ?
O5 Mo3 O10 97.79(19) . . ?
O6 Mo3 O10 146.48(16) . . ?
O4 Mo3 O1 91.79(16) . . ?
O5 Mo3 O1 161.40(15) . . ?
O6 Mo3 O1 81.24(15) . . ?
O10 Mo3 O1 71.74(15) . . ?
O4 Mo3 O3 160.39(17) . 5_665 ?
O5 Mo3 O3 93.24(16) . 5_665 ?
O6 Mo3 O3 72.13(14) . 5_665 ?
O10 Mo3 O3 80.14(14) . 5_665 ?
O1 Mo3 O3 70.19(12) . 5_665 ?
O1 Mn1 O1 180.00(6) 5_665 . ?
O1 Mn1 O3 87.58(15) 5_665 . ?
O1 Mn1 O3 92.42(15) . . ?
O1 Mn1 O3 92.42(15) 5_665 5_665 ?
O1 Mn1 O3 87.58(15) . 5_665 ?
O3 Mn1 O3 180.0(3) . 5_665 ?
O1 Mn1 O2 92.96(14) 5_665 5_665 ?
O1 Mn1 O2 87.04(14) . 5_665 ?
O3 Mn1 O2 87.10(15) . 5_665 ?
O3 Mn1 O2 92.90(15) 5_665 5_665 ?
O1 Mn1 O2 87.04(14) 5_665 . ?
O1 Mn1 O2 92.96(14) . . ?
O3 Mn1 O2 92.90(15) . . ?
O3 Mn1 O2 87.10(15) 5_665 . ?
O2 Mn1 O2 180.00(15) 5_665 . ?
C2 O1 Mn1 115.6(3) . . ?
C2 O1 Mo3 121.1(3) . . ?
Mn1 O1 Mo3 101.49(15) . . ?
C2 O1 Mo1 122.7(3) . . ?
Mn1 O1 Mo1 100.82(15) . . ?
Mo3 O1 Mo1 90.29(13) . . ?
C4 O2 Mn1 114.2(3) . . ?
C4 O2 Mo1 121.6(3) . 5_665 ?
Mn1 O2 Mo1 100.50(14) . 5_665 ?
C4 O2 Mo2 122.8(3) . . ?
Mn1 O2 Mo2 100.85(16) . . ?
Mo1 O2 Mo2 92.39(13) 5_665 . ?
C3 O3 Mn1 116.9(3) . . ?
C3 O3 Mo3 120.5(3) . 5_665 ?
Mn1 O3 Mo3 100.74(14) . 5_665 ?
C3 O3 Mo2 123.1(3) . 5_665 ?
Mn1 O3 Mo2 100.51(16) . 5_665 ?
Mo3 O3 Mo2 89.74(12) 5_665 5_665 ?
Mo2 O6 Mo3 122.86(19) . . ?
Mo2 O9 Mo1 120.78(18) 5_665 . ?
Mo1 O10 Mo3 122.3(2) . . ?
C11 N2 C5 110.8(4) . . ?
C11 N2 C7 106.8(5) . . ?
C5 N2 C7 111.1(5) . . ?
C11 N2 C9 111.4(5) . . ?
C5 N2 C9 105.8(4) . . ?
C7 N2 C9 111.0(4) . . ?
C15' N3 C15' 151.6(13) . 2_656 ?
C15' N3 C13 113.3(9) . . ?
C15' N3 C13 93.9(9) 2_656 . ?
C15' N3 C13 93.9(9) . 2_656 ?
C15' N3 C13 113.3(9) 2_656 2_656 ?
C13 N3 C13 38.7(10) . 2_656 ?
C15' N3 C17 48.5(7) . . ?
C15' N3 C17 113.5(9) 2_656 . ?
C13 N3 C17 141.4(8) . . ?
C13 N3 C17 103.3(8) 2_656 . ?
C15' N3 C17 113.5(9) . 2_656 ?
C15' N3 C17 48.5(7) 2_656 2_656 ?
C13 N3 C17 103.3(8) . 2_656 ?
C13 N3 C17 141.4(8) 2_656 2_656 ?
C17 N3 C17 115.1(12) . 2_656 ?
C15' N3 C15 107.0(7) . 2_656 ?
C15' N3 C15 69.4(7) 2_656 2_656 ?
C13 N3 C15 109.1(8) . 2_656 ?
C13 N3 C15 84.6(7) 2_656 2_656 ?
C17 N3 C15 61.0(7) . 2_656 ?
C17 N3 C15 110.6(8) 2_656 2_656 ?
C15' N3 C15 69.4(7) . . ?
C15' N3 C15 107.0(7) 2_656 . ?
C13 N3 C15 84.6(7) . . ?
C13 N3 C15 109.1(8) 2_656 . ?
C17 N3 C15 110.6(8) . . ?
C17 N3 C15 61.0(7) 2_656 . ?
C15 N3 C15 165.8(11) 2_656 . ?
C19 N4 C20 119.6(6) . . ?
C19 N4 C21 121.4(7) . . ?
C20 N4 C21 118.9(6) . . ?
N1 C1 C2 110.2(4) . . ?
N1 C1 C3 105.4(4) . . ?
C2 C1 C3 110.5(5) . . ?
N1 C1 C4 104.8(4) . . ?
C2 C1 C4 112.9(5) . . ?
C3 C1 C4 112.6(4) . . ?
O1 C2 C1 115.5(4) . . ?
O3 C3 C1 113.5(5) . . ?
O2 C4 C1 114.6(5) . . ?
C6 C5 N2 114.7(5) . . ?
C8 C7 N2 114.6(5) . . ?
C10 C9 N2 115.1(5) . . ?
N2 C11 C12 115.9(5) . . ?
C13 C13 C14 95.5(11) 2_656 . ?
C13 C13 C14 43.0(8) 2_656 2_656 ?
C14 C13 C14 57.2(15) . 2_656 ?
C13 C13 N3 70.6(5) 2_656 . ?
C14 C13 N3 161.3(15) . . ?
C14 C13 N3 112.6(9) 2_656 . ?
C13 C14 C14 80.3(12) . 2_656 ?
C13 C14 C13 41.6(12) . 2_656 ?
C14 C14 C13 42.5(7) 2_656 2_656 ?
C17 C15' N3 68.1(11) . . ?
C17 C15' C16 166.0(14) . . ?
N3 C15' C16 108.7(9) . . ?
C17 C15' C15 116.6(14) . . ?
N3 C15' C15 57.0(7) . . ?
C16 C15' C15 54.7(7) . . ?
N3 C15 C16 110.9(8) . . ?
N3 C15 C17 59.2(7) . 2_656 ?
C16 C15 C17 155.2(11) . 2_656 ?
N3 C15 C15' 53.6(6) . . ?
C16 C15 C15' 60.5(7) . . ?
C17 C15 C15' 100.3(10) 2_656 . ?
C15 C16 C15' 64.8(7) . . ?
C15' C17 C18 104.2(13) . . ?
C15' C17 N3 63.4(10) . . ?
C18 C17 N3 112.2(12) . . ?
C15' C17 C15 119.8(14) . 2_656 ?
C18 C17 C15 113.8(13) . 2_656 ?
N3 C17 C15 59.7(7) . 2_656 ?
O13 C19 N4 125.7(8) . . ?
 
_diffrn_measured_fraction_theta_max    0.996
_diffrn_reflns_theta_full              25.73
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    0.87
_refine_diff_density_min   -0.80
_refine_diff_density_rms    0.15
