#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:33:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180187 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/83/7108347.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_7108347
loop_
_publ_author_name
'Chen-Yu Li'
'Chen-Ruei Wu'
'Yi-Chang Liu'
'Bao-Tsan Ko'
_publ_section_title
;
 Trimetallic magnesium complexes bearing amine-bis(benzotriazole
 phenolate) derivatives as bifunctional catalysts for ring-opening
 polymerization and CO2/epoxide coupling
;
_journal_name_full               Chem.Commun.
_journal_page_first              9628
_journal_paper_doi               10.1039/c2cc34450e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C89 H78 Mg3 N16 O6'
_chemical_formula_sum            'C89 H78 Mg3 N16 O6'
_chemical_formula_weight         1540.60
_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                93.0500(10)
_cell_angle_beta                 109.1210(10)
_cell_angle_gamma                105.8990(10)
_cell_formula_units_Z            2
_cell_length_a                   14.4831(3)
_cell_length_b                   17.4925(3)
_cell_length_c                   17.6584(3)
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.27
_cell_volume                     4014.56(13)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70663
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9948
_exptl_absorpt_correction_T_min  0.9444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         19916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0738P)²+0.0877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                11731
_reflns_number_total             19916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34450e.txt
_cod_data_source_block           yu82_0m
_cod_original_cell_volume        4014.55(13)
_cod_database_code               7108347
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg -0.20429(5) 0.15234(4) 0.13862(4) 0.01594(16) Uani 1 1 d . . .
Mg2 Mg 0.01521(5) 0.21452(4) 0.25180(4) 0.01622(17) Uani 1 1 d . . .
Mg3 Mg 0.24114(6) 0.30269(4) 0.35380(4) 0.01622(16) Uani 1 1 d . . .
O1 O -0.31584(11) 0.17140(9) 0.16362(8) 0.0198(3) Uani 1 1 d . . .
O2 O -0.06570(11) 0.18853(9) 0.13032(8) 0.0166(3) Uani 1 1 d . . .
O3 O 0.33892(11) 0.26966(9) 0.43888(8) 0.0193(3) Uani 1 1 d . . .
O4 O 0.13652(11) 0.29978(8) 0.24587(8) 0.0176(3) Uani 1 1 d . . .
O5 O -0.11986(11) 0.15107(9) 0.25102(8) 0.0174(3) Uani 1 1 d . . .
O6 O 0.11286(11) 0.23863(8) 0.36531(8) 0.0168(3) Uani 1 1 d . . .
N1 N -0.44699(15) 0.16647(11) 0.29090(10) 0.0207(4) Uani 1 1 d . . .
N2 N -0.47463(14) 0.12469(10) 0.21760(10) 0.0170(4) Uani 1 1 d . . .
N3 N -0.48250(14) 0.04679(11) 0.21273(10) 0.0191(4) Uani 1 1 d . . .
N4 N 0.08362(14) 0.12361(10) 0.20704(10) 0.0168(4) Uani 1 1 d . . .
N5 N 0.09048(13) 0.11392(11) 0.13276(10) 0.0173(4) Uani 1 1 d . . .
N6 N 0.15917(14) 0.07893(11) 0.12689(11) 0.0218(4) Uani 1 1 d . . .
N7 N -0.26450(14) 0.19169(11) 0.01698(10) 0.0182(4) Uani 1 1 d . . .
N8 N -0.28398(14) 0.03441(11) 0.06707(10) 0.0188(4) Uani 1 1 d . . .
N9 N 0.41310(15) 0.21576(11) 0.61755(11) 0.0243(4) Uani 1 1 d . . .
N10 N 0.45831(14) 0.28674(11) 0.60241(10) 0.0193(4) Uani 1 1 d . . .
N11 N 0.45967(17) 0.35152(12) 0.64599(11) 0.0306(5) Uani 1 1 d . . .
N12 N -0.04529(14) 0.33064(11) 0.22395(10) 0.0197(4) Uani 1 1 d . . .
N13 N -0.00773(14) 0.38285(11) 0.17998(10) 0.0194(4) Uani 1 1 d . . .
N14 N -0.04826(15) 0.44270(11) 0.16475(11) 0.0247(5) Uani 1 1 d . . .
N15 N 0.35192(14) 0.33166(11) 0.28735(10) 0.0190(4) Uani 1 1 d . . .
N16 N 0.30138(14) 0.43091(11) 0.39689(10) 0.0194(4) Uani 1 1 d . . .
C1 C -0.40151(17) 0.18368(12) 0.12149(12) 0.0167(5) Uani 1 1 d . . .
C2 C -0.48598(17) 0.16346(12) 0.14682(12) 0.0164(5) Uani 1 1 d . . .
C3 C -0.57691(17) 0.17912(13) 0.10730(12) 0.0183(5) Uani 1 1 d . . .
H3B H -0.6314 0.1655 0.1278 0.022 Uiso 1 1 calc R . .
C4 C -0.58879(17) 0.21488(13) 0.03758(13) 0.0191(5) Uani 1 1 d . . .
C5 C -0.50719(17) 0.23207(13) 0.00944(12) 0.0184(5) Uani 1 1 d . . .
H5A H -0.5152 0.2544 -0.0393 0.022 Uiso 1 1 calc R . .
C6 C -0.41449(17) 0.21807(13) 0.04925(12) 0.0173(5) Uani 1 1 d . . .
C7 C -0.32442(17) 0.24823(14) 0.02267(13) 0.0203(5) Uani 1 1 d . . .
H7A H -0.2764 0.2973 0.0609 0.024 Uiso 1 1 calc R . .
H7B H -0.3496 0.2645 -0.0313 0.024 Uiso 1 1 calc R . .
C8 C -0.17888(17) 0.23728(13) -0.00824(12) 0.0189(5) Uani 1 1 d . . .
H8A H -0.1418 0.2889 0.0293 0.023 Uiso 1 1 calc R . .
H8B H -0.2088 0.2502 -0.0631 0.023 Uiso 1 1 calc R . .
C9 C -0.10270(16) 0.19425(13) -0.00970(12) 0.0176(5) Uani 1 1 d . . .
C10 C -0.04527(16) 0.17432(13) 0.06407(12) 0.0174(5) Uani 1 1 d . . .
C11 C 0.02889(17) 0.13754(13) 0.06182(12) 0.0177(5) Uani 1 1 d . . .
C12 C 0.04484(17) 0.12102(14) -0.01070(13) 0.0219(5) Uani 1 1 d . . .
H12A H 0.0955 0.0961 -0.0105 0.026 Uiso 1 1 calc R . .
C13 C -0.01176(18) 0.14032(14) -0.08228(13) 0.0234(5) Uani 1 1 d . . .
C14 C -0.08512(17) 0.17750(14) -0.08035(12) 0.0215(5) Uani 1 1 d . . .
H14B H -0.1242 0.1917 -0.1290 0.026 Uiso 1 1 calc R . .
C15 C -0.43714(17) 0.10965(13) 0.33967(13) 0.0190(5) Uani 1 1 d . . .
C16 C -0.41226(19) 0.11530(14) 0.42461(13) 0.0251(5) Uani 1 1 d . . .
H16A H -0.3981 0.1648 0.4577 0.030 Uiso 1 1 calc R . .
C17 C -0.40955(19) 0.04664(14) 0.45667(14) 0.0263(5) Uani 1 1 d . . .
H17A H -0.3930 0.0486 0.5136 0.032 Uiso 1 1 calc R . .
C18 C -0.43029(18) -0.02748(14) 0.40870(14) 0.0253(5) Uani 1 1 d . . .
H18A H -0.4275 -0.0737 0.4341 0.030 Uiso 1 1 calc R . .
C19 C -0.45432(18) -0.03427(13) 0.32670(14) 0.0241(5) Uani 1 1 d . . .
H19A H -0.4678 -0.0841 0.2945 0.029 Uiso 1 1 calc R . .
C20 C -0.45835(16) 0.03591(13) 0.29182(13) 0.0183(5) Uani 1 1 d . . .
C21 C 0.15492(16) 0.09140(12) 0.25285(12) 0.0175(5) Uani 1 1 d . . .
C22 C 0.18365(18) 0.08335(13) 0.33550(13) 0.0215(5) Uani 1 1 d . . .
H22A H 0.1522 0.1012 0.3695 0.026 Uiso 1 1 calc R . .
C23 C 0.25927(19) 0.04838(14) 0.36425(14) 0.0269(6) Uani 1 1 d . . .
H23A H 0.2809 0.0419 0.4198 0.032 Uiso 1 1 calc R . .
C24 C 0.30656(18) 0.02149(15) 0.31399(14) 0.0274(6) Uani 1 1 d . . .
H24A H 0.3593 -0.0019 0.3372 0.033 Uiso 1 1 calc R . .
C25 C 0.27915(18) 0.02790(14) 0.23384(14) 0.0266(5) Uani 1 1 d . . .
H25A H 0.3107 0.0091 0.2005 0.032 Uiso 1 1 calc R . .
C26 C 0.20094(17) 0.06416(13) 0.20271(13) 0.0194(5) Uani 1 1 d . . .
C27 C -0.68729(18) 0.23211(15) -0.00723(14) 0.0264(6) Uani 1 1 d . . .
H27A H -0.7300 0.2259 0.0264 0.040 Uiso 1 1 calc R . .
H27B H -0.7244 0.1943 -0.0582 0.040 Uiso 1 1 calc R . .
H27C H -0.6714 0.2873 -0.0191 0.040 Uiso 1 1 calc R . .
C28 C 0.0059(2) 0.12282(17) -0.16004(14) 0.0319(6) Uani 1 1 d . . .
H28A H 0.0363 0.0789 -0.1566 0.048 Uiso 1 1 calc R . .
H28B H 0.0527 0.1711 -0.1684 0.048 Uiso 1 1 calc R . .
H28C H -0.0598 0.1071 -0.2056 0.048 Uiso 1 1 calc R . .
C29 C -0.32942(17) 0.11719(14) -0.04199(12) 0.0219(5) Uani 1 1 d . . .
H29A H -0.2889 0.1016 -0.0721 0.026 Uiso 1 1 calc R . .
H29B H -0.3888 0.1283 -0.0817 0.026 Uiso 1 1 calc R . .
C30 C -0.36808(17) 0.04830(14) -0.00167(13) 0.0242(5) Uani 1 1 d . . .
H30A H -0.4197 0.0594 0.0190 0.029 Uiso 1 1 calc R . .
H30B H -0.4027 -0.0013 -0.0424 0.029 Uiso 1 1 calc R . .
C31 C -0.32999(19) -0.01959(14) 0.11562(14) 0.0272(5) Uani 1 1 d . . .
H31A H -0.3739 -0.0712 0.0813 0.041 Uiso 1 1 calc R . .
H31B H -0.3713 0.0053 0.1369 0.041 Uiso 1 1 calc R . .
H31C H -0.2753 -0.0287 0.1609 0.041 Uiso 1 1 calc R . .
C32 C -0.21990(18) -0.00213(15) 0.03672(15) 0.0274(6) Uani 1 1 d . . .
H32A H -0.2619 -0.0552 0.0046 0.041 Uiso 1 1 calc R . .
H32B H -0.1634 -0.0081 0.0827 0.041 Uiso 1 1 calc R . .
H32C H -0.1918 0.0325 0.0026 0.041 Uiso 1 1 calc R . .
C33 C 0.43819(17) 0.28628(12) 0.45978(12) 0.0168(5) Uani 1 1 d . . .
C34 C 0.50359(17) 0.29452(12) 0.54097(12) 0.0176(5) Uani 1 1 d . . .
C35 C 0.60937(17) 0.31354(13) 0.56462(13) 0.0202(5) Uani 1 1 d . . .
H35A H 0.6496 0.3177 0.6202 0.024 Uiso 1 1 calc R . .
C36 C 0.65716(18) 0.32661(13) 0.50811(14) 0.0226(5) Uani 1 1 d . . .
C37 C 0.59429(18) 0.31929(13) 0.42770(13) 0.0215(5) Uani 1 1 d . . .
H37A H 0.6254 0.3285 0.3879 0.026 Uiso 1 1 calc R . .
C38 C 0.48884(17) 0.29924(13) 0.40308(13) 0.0189(5) Uani 1 1 d . . .
C39 C 0.42559(17) 0.28452(14) 0.31381(12) 0.0209(5) Uani 1 1 d . . .
H39A H 0.4732 0.2964 0.2835 0.025 Uiso 1 1 calc R . .
H39B H 0.3862 0.2266 0.2979 0.025 Uiso 1 1 calc R . .
C40 C 0.30338(18) 0.30747(15) 0.19732(13) 0.0230(5) Uani 1 1 d . . .
H40A H 0.2728 0.2482 0.1852 0.028 Uiso 1 1 calc R . .
H40B H 0.3579 0.3220 0.1737 0.028 Uiso 1 1 calc R . .
C41 C 0.22196(18) 0.34444(14) 0.15605(13) 0.0230(5) Uani 1 1 d . . .
C42 C 0.14100(17) 0.33862(13) 0.18453(12) 0.0191(5) Uani 1 1 d . . .
C43 C 0.06836(18) 0.37662(14) 0.14673(13) 0.0209(5) Uani 1 1 d . . .
C44 C 0.0695(2) 0.41128(17) 0.07819(15) 0.0352(7) Uani 1 1 d . . .
H44A H 0.0177 0.4348 0.0526 0.042 Uiso 1 1 calc R . .
C45 C 0.1452(2) 0.4119(2) 0.04681(17) 0.0470(8) Uani 1 1 d . . .
C46 C 0.2229(2) 0.38093(18) 0.08844(15) 0.0395(7) Uani 1 1 d . . .
H46A H 0.2785 0.3849 0.0699 0.047 Uiso 1 1 calc R . .
C47 C 0.38055(18) 0.23547(14) 0.67770(13) 0.0226(5) Uani 1 1 d . . .
C48 C 0.3265(2) 0.18639(17) 0.71929(15) 0.0369(7) Uani 1 1 d . . .
H48A H 0.3068 0.1294 0.7077 0.044 Uiso 1 1 calc R . .
C49 C 0.3033(2) 0.22399(18) 0.77727(16) 0.0409(7) Uani 1 1 d . . .
H49A H 0.2674 0.1923 0.8069 0.049 Uiso 1 1 calc R . .
C50 C 0.3312(3) 0.30821(19) 0.79422(17) 0.0507(8) Uani 1 1 d . . .
H50A H 0.3126 0.3319 0.8343 0.061 Uiso 1 1 calc R . .
C51 C 0.3847(3) 0.35732(18) 0.75449(17) 0.0514(9) Uani 1 1 d . . .
H51A H 0.4043 0.4143 0.7669 0.062 Uiso 1 1 calc R . .
C52 C 0.4090(2) 0.31950(14) 0.69478(14) 0.0289(6) Uani 1 1 d . . .
C53 C -0.11913(19) 0.42829(14) 0.20089(13) 0.0242(5) Uani 1 1 d . . .
C54 C -0.1890(2) 0.46986(17) 0.20312(15) 0.0373(7) Uani 1 1 d . . .
H54A H -0.1889 0.5176 0.1799 0.045 Uiso 1 1 calc R . .
C55 C -0.2566(2) 0.43831(19) 0.24010(17) 0.0457(8) Uani 1 1 d . . .
H55A H -0.3055 0.4644 0.2420 0.055 Uiso 1 1 calc R . .
C56 C -0.2563(2) 0.36792(18) 0.27585(16) 0.0405(7) Uani 1 1 d . . .
H56A H -0.3057 0.3479 0.3003 0.049 Uiso 1 1 calc R . .
C57 C -0.18730(19) 0.32764(15) 0.27647(14) 0.0278(6) Uani 1 1 d . . .
H57A H -0.1863 0.2812 0.3019 0.033 Uiso 1 1 calc R . .
C58 C -0.11793(18) 0.35893(13) 0.23730(12) 0.0201(5) Uani 1 1 d . . .
C59 C 0.77224(19) 0.34691(17) 0.53100(15) 0.0344(6) Uani 1 1 d . . .
H59A H 0.8050 0.3560 0.5902 0.052 Uiso 1 1 calc R . .
H59B H 0.7981 0.3957 0.5098 0.052 Uiso 1 1 calc R . .
H59C H 0.7882 0.3022 0.5078 0.052 Uiso 1 1 calc R . .
C60 C 0.1440(3) 0.4447(3) -0.0310(2) 0.0906(16) Uani 1 1 d . . .
H60A H 0.0730 0.4297 -0.0694 0.136 Uiso 1 1 calc R . .
H60B H 0.1850 0.4220 -0.0548 0.136 Uiso 1 1 calc R . .
H60C H 0.1731 0.5034 -0.0193 0.136 Uiso 1 1 calc R . .
C61 C 0.40386(18) 0.42020(13) 0.30903(14) 0.0237(5) Uani 1 1 d . . .
H61A H 0.3682 0.4473 0.2662 0.028 Uiso 1 1 calc R . .
H61B H 0.4755 0.4319 0.3109 0.028 Uiso 1 1 calc R . .
C62 C 0.40478(17) 0.45446(13) 0.39029(13) 0.0222(5) Uani 1 1 d . . .
H62A H 0.4518 0.4355 0.4342 0.027 Uiso 1 1 calc R . .
H62B H 0.4318 0.5139 0.3981 0.027 Uiso 1 1 calc R . .
C63 C 0.23756(18) 0.47699(13) 0.34848(14) 0.0247(5) Uani 1 1 d . . .
H63A H 0.2687 0.5344 0.3708 0.037 Uiso 1 1 calc R . .
H63B H 0.1683 0.4583 0.3506 0.037 Uiso 1 1 calc R . .
H63C H 0.2335 0.4687 0.2920 0.037 Uiso 1 1 calc R . .
C64 C 0.31273(18) 0.44929(14) 0.48281(13) 0.0244(5) Uani 1 1 d . . .
H64A H 0.3477 0.5069 0.5024 0.037 Uiso 1 1 calc R . .
H64B H 0.3533 0.4183 0.5156 0.037 Uiso 1 1 calc R . .
H64C H 0.2447 0.4349 0.4874 0.037 Uiso 1 1 calc R . .
C65 C -0.15760(17) 0.12798(14) 0.31282(13) 0.0201(5) Uani 1 1 d . . .
H65A H -0.2329 0.1175 0.2920 0.024 Uiso 1 1 calc R . .
H65B H -0.1273 0.1732 0.3585 0.024 Uiso 1 1 calc R . .
C66 C -0.13460(17) 0.05396(13) 0.34439(13) 0.0205(5) Uani 1 1 d . . .
C67 C -0.08248(18) 0.01272(14) 0.31318(13) 0.0239(5) Uani 1 1 d . . .
H67A H -0.0631 0.0295 0.2688 0.029 Uiso 1 1 calc R . .
C68 C -0.05822(19) -0.05297(14) 0.34591(14) 0.0286(6) Uani 1 1 d . . .
H68A H -0.0223 -0.0805 0.3240 0.034 Uiso 1 1 calc R . .
C69 C -0.0863(2) -0.07807(15) 0.41016(15) 0.0365(7) Uani 1 1 d . . .
H69A H -0.0692 -0.1225 0.4330 0.044 Uiso 1 1 calc R . .
C70 C -0.1394(2) -0.03832(16) 0.44107(16) 0.0378(7) Uani 1 1 d . . .
H70A H -0.1594 -0.0559 0.4849 0.045 Uiso 1 1 calc R . .
C71 C -0.16369(19) 0.02728(14) 0.40844(14) 0.0284(6) Uani 1 1 d . . .
H71A H -0.2005 0.0541 0.4301 0.034 Uiso 1 1 calc R . .
C72 C 0.10893(17) 0.22031(13) 0.44130(12) 0.0190(5) Uani 1 1 d . . .
H72A H 0.1738 0.2106 0.4732 0.023 Uiso 1 1 calc R . .
H72B H 0.0521 0.1701 0.4326 0.023 Uiso 1 1 calc R . .
C73 C 0.09319(18) 0.28649(13) 0.48947(13) 0.0205(5) Uani 1 1 d . . .
C74 C 0.1363(2) 0.30157(16) 0.57372(14) 0.0351(7) Uani 1 1 d . . .
H74A H 0.1765 0.2701 0.6016 0.042 Uiso 1 1 calc R . .
C75 C 0.1210(3) 0.36223(18) 0.61734(16) 0.0527(9) Uani 1 1 d . . .
H75A H 0.1506 0.3717 0.6749 0.063 Uiso 1 1 calc R . .
C76 C 0.0634(3) 0.40899(18) 0.57818(16) 0.0487(8) Uani 1 1 d . . .
H76A H 0.0533 0.4506 0.6084 0.058 Uiso 1 1 calc R . .
C77 C 0.0206(2) 0.39475(16) 0.49478(15) 0.0353(6) Uani 1 1 d . . .
H77A H -0.0196 0.4264 0.4672 0.042 Uiso 1 1 calc R . .
C78 C 0.03592(18) 0.33459(14) 0.45116(14) 0.0256(5) Uani 1 1 d . . .
H78A H 0.0066 0.3259 0.3936 0.031 Uiso 1 1 calc R . .
C1S C 0.5057(4) 0.5234(2) -0.0746(3) 0.0979(17) Uani 1 1 d . . .
C2S C 0.4538(4) 0.5562(2) -0.0361(4) 0.100(2) Uani 1 1 d . . .
C3S C 0.4480(4) 0.5310(3) 0.0370(4) 0.104(2) Uani 1 1 d . . .
C4S C 0.3829(14) 0.5750(7) 0.0982(11) 0.60(2) Uani 1 1 d . . .
C5S C 0.9557(6) 0.3200(5) 0.7396(5) 0.088(3) Uani 0.50 1 d P A 1
C5S' C 0.8452(11) 0.1865(7) 0.6457(7) 0.155(5) Uani 0.50 1 d P A 2
C6S C 0.8650(4) 0.3088(3) 0.7477(3) 0.0960(18) Uani 1 1 d . . .
C7S C 0.7924(5) 0.2302(3) 0.7158(3) 0.117(2) Uani 1 1 d . A .
C8S C 0.7012(5) 0.2118(4) 0.7286(4) 0.138(3) Uani 1 1 d . . .
C9S C 0.6728(4) 0.2657(4) 0.7703(3) 0.114(2) Uani 1 1 d . A .
C10S C 0.7441(5) 0.3454(3) 0.8022(2) 0.1085(19) Uani 1 1 d . . .
C11S C 0.8385(4) 0.3644(3) 0.7899(2) 0.0822(14) Uani 1 1 d . A .
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'
Mg Mg 0.0486 0.0363 '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
O1 Mg1 O5 95.94(7) . .
O1 Mg1 O2 152.58(7) . .
O5 Mg1 O2 80.63(6) . .
O1 Mg1 N8 98.63(7) . .
O5 Mg1 N8 113.89(7) . .
O2 Mg1 N8 107.66(7) . .
O1 Mg1 N7 88.86(7) . .
O5 Mg1 N7 162.14(7) . .
O2 Mg1 N7 87.18(7) . .
N8 Mg1 N7 82.18(7) . .
O1 Mg1 Mg2 123.44(5) . .
O5 Mg1 Mg2 40.18(5) . .
O2 Mg1 Mg2 42.39(4) . .
N8 Mg1 Mg2 127.48(5) . .
N7 Mg1 Mg2 124.07(6) . .
O5 Mg2 O6 107.94(7) . .
O5 Mg2 O4 166.16(7) . .
O6 Mg2 O4 77.47(6) . .
O5 Mg2 O2 79.62(6) . .
O6 Mg2 O2 170.83(7) . .
O4 Mg2 O2 96.37(6) . .
O5 Mg2 N4 106.12(7) . .
O6 Mg2 N4 95.61(6) . .
O4 Mg2 N4 85.62(7) . .
O2 Mg2 N4 76.99(6) . .
O5 Mg2 N12 90.70(7) . .
O6 Mg2 N12 107.57(6) . .
O4 Mg2 N12 75.48(6) . .
O2 Mg2 N12 76.98(6) . .
N4 Mg2 N12 145.69(7) . .
O5 Mg2 Mg1 40.27(4) . .
O6 Mg2 Mg1 147.30(6) . .
O4 Mg2 Mg1 131.45(5) . .
O2 Mg2 Mg1 41.24(4) . .
N4 Mg2 Mg1 100.94(5) . .
N12 Mg2 Mg1 72.73(5) . .
O5 Mg2 Mg3 146.86(5) . .
O6 Mg2 Mg3 38.93(5) . .
O4 Mg2 Mg3 39.86(4) . .
O2 Mg2 Mg3 133.39(5) . .
N4 Mg2 Mg3 83.12(5) . .
N12 Mg2 Mg3 99.09(5) . .
Mg1 Mg2 Mg3 170.58(3) . .
O3 Mg3 O6 99.39(7) . .
O3 Mg3 O4 159.76(7) . .
O6 Mg3 O4 77.94(6) . .
O3 Mg3 N16 98.07(7) . .
O6 Mg3 N16 120.21(7) . .
O4 Mg3 N16 100.55(7) . .
O3 Mg3 N15 90.63(7) . .
O6 Mg3 N15 152.59(7) . .
O4 Mg3 N15 83.86(7) . .
N16 Mg3 N15 83.02(7) . .
O3 Mg3 Mg2 130.51(6) . .
O6 Mg3 Mg2 39.18(4) . .
O4 Mg3 Mg2 40.09(5) . .
N16 Mg3 Mg2 123.86(5) . .
N15 Mg3 Mg2 117.11(5) . .
C1 O1 Mg1 134.58(13) . .
C10 O2 Mg1 125.08(13) . .
C10 O2 Mg2 135.90(13) . .
Mg1 O2 Mg2 96.37(6) . .
C33 O3 Mg3 130.76(14) . .
C42 O4 Mg3 132.63(14) . .
C42 O4 Mg2 127.28(13) . .
Mg3 O4 Mg2 100.05(7) . .
C65 O5 Mg2 133.08(13) . .
C65 O5 Mg1 125.46(13) . .
Mg2 O5 Mg1 99.56(7) . .
C72 O6 Mg3 121.70(13) . .
C72 O6 Mg2 136.41(14) . .
Mg3 O6 Mg2 101.89(7) . .
N2 N1 C15 102.41(17) . .
N1 N2 N3 117.70(17) . .
N1 N2 C2 121.33(17) . .
N3 N2 C2 120.70(16) . .
N2 N3 C20 102.31(16) . .
N5 N4 C21 102.98(16) . .
N5 N4 Mg2 125.63(12) . .
C21 N4 Mg2 127.68(13) . .
N6 N5 N4 116.00(16) . .
N6 N5 C11 119.25(17) . .
N4 N5 C11 124.74(16) . .
N5 N6 C26 103.53(17) . .
C29 N7 C8 110.97(16) . .
C29 N7 C7 111.98(16) . .
C8 N7 C7 106.22(16) . .
C29 N7 Mg1 106.52(13) . .
C8 N7 Mg1 111.44(12) . .
C7 N7 Mg1 109.78(12) . .
C32 N8 C31 109.47(18) . .
C32 N8 C30 110.97(17) . .
C31 N8 C30 109.10(18) . .
C32 N8 Mg1 114.68(14) . .
C31 N8 Mg1 109.01(13) . .
C30 N8 Mg1 103.38(13) . .
N10 N9 C47 102.88(18) . .
N9 N10 N11 117.36(18) . .
N9 N10 C34 121.99(17) . .
N11 N10 C34 120.64(18) . .
N10 N11 C52 102.69(19) . .
N13 N12 C58 103.10(17) . .
N13 N12 Mg2 120.19(13) . .
C58 N12 Mg2 136.56(15) . .
N14 N13 N12 116.18(18) . .
N14 N13 C43 118.84(18) . .
N12 N13 C43 124.94(17) . .
N13 N14 C53 103.28(18) . .
C61 N15 C40 110.72(17) . .
C61 N15 C39 112.40(17) . .
C40 N15 C39 104.92(16) . .
C61 N15 Mg3 106.14(13) . .
C40 N15 Mg3 114.40(14) . .
C39 N15 Mg3 108.39(13) . .
C64 N16 C63 108.33(17) . .
C64 N16 C62 109.07(17) . .
C63 N16 C62 110.49(18) . .
C64 N16 Mg3 111.49(14) . .
C63 N16 Mg3 113.32(13) . .
C62 N16 Mg3 104.05(12) . .
O1 C1 C2 120.49(19) . .
O1 C1 C6 122.8(2) . .
C2 C1 C6 116.69(18) . .
C3 C2 C1 123.19(19) . .
C3 C2 N2 120.1(2) . .
C1 C2 N2 116.66(18) . .
C2 C3 C4 120.1(2) . .
C2 C3 H3B 119.9 . .
C4 C3 H3B 119.9 . .
C3 C4 C5 117.41(19) . .
C3 C4 C27 121.4(2) . .
C5 C4 C27 121.2(2) . .
C6 C5 C4 123.2(2) . .
C6 C5 H5A 118.4 . .
C4 C5 H5A 118.4 . .
C5 C6 C1 119.3(2) . .
C5 C6 C7 120.70(19) . .
C1 C6 C7 119.57(18) . .
C6 C7 N7 117.47(18) . .
C6 C7 H7A 107.9 . .
N7 C7 H7A 107.9 . .
C6 C7 H7B 107.9 . .
N7 C7 H7B 107.9 . .
H7A C7 H7B 107.2 . .
N7 C8 C9 115.02(18) . .
N7 C8 H8A 108.5 . .
C9 C8 H8A 108.5 . .
N7 C8 H8B 108.5 . .
C9 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
C14 C9 C10 120.36(19) . .
C14 C9 C8 121.19(18) . .
C10 C9 C8 118.38(18) . .
O2 C10 C11 123.41(18) . .
O2 C10 C9 119.29(19) . .
C11 C10 C9 117.26(19) . .
C12 C11 C10 121.17(19) . .
C12 C11 N5 116.92(18) . .
C10 C11 N5 121.91(18) . .
C13 C12 C11 121.2(2) . .
C13 C12 H12A 119.4 . .
C11 C12 H12A 119.4 . .
C12 C13 C14 118.0(2) . .
C12 C13 C28 121.0(2) . .
C14 C13 C28 121.0(2) . .
C9 C14 C13 122.1(2) . .
C9 C14 H14B 119.0 . .
C13 C14 H14B 119.0 . .
N1 C15 C20 108.95(18) . .
N1 C15 C16 130.4(2) . .
C20 C15 C16 120.7(2) . .
C17 C16 C15 116.9(2) . .
C17 C16 H16A 121.6 . .
C15 C16 H16A 121.6 . .
C16 C17 C18 122.6(2) . .
C16 C17 H17A 118.7 . .
C18 C17 H17A 118.7 . .
C19 C18 C17 121.6(2) . .
C19 C18 H18A 119.2 . .
C17 C18 H18A 119.2 . .
C18 C19 C20 117.0(2) . .
C18 C19 H19A 121.5 . .
C20 C19 H19A 121.5 . .
N3 C20 C15 108.62(18) . .
N3 C20 C19 130.1(2) . .
C15 C20 C19 121.31(19) . .
N4 C21 C26 108.11(18) . .
N4 C21 C22 130.3(2) . .
C26 C21 C22 121.61(19) . .
C23 C22 C21 116.4(2) . .
C23 C22 H22A 121.8 . .
C21 C22 H22A 121.8 . .
C22 C23 C24 122.2(2) . .
C22 C23 H23A 118.9 . .
C24 C23 H23A 118.9 . .
C25 C24 C23 122.4(2) . .
C25 C24 H24A 118.8 . .
C23 C24 H24A 118.8 . .
C24 C25 C26 116.4(2) . .
C24 C25 H25A 121.8 . .
C26 C25 H25A 121.8 . .
N6 C26 C21 109.38(18) . .
N6 C26 C25 129.6(2) . .
C21 C26 C25 121.1(2) . .
C4 C27 H27A 109.5 . .
C4 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C4 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C13 C28 H28A 109.5 . .
C13 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C13 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N7 C29 C30 112.56(17) . .
N7 C29 H29A 109.1 . .
C30 C29 H29A 109.1 . .
N7 C29 H29B 109.1 . .
C30 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
N8 C30 C29 112.64(19) . .
N8 C30 H30A 109.1 . .
C29 C30 H30A 109.1 . .
N8 C30 H30B 109.1 . .
C29 C30 H30B 109.1 . .
H30A C30 H30B 107.8 . .
N8 C31 H31A 109.5 . .
N8 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N8 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N8 C32 H32A 109.5 . .
N8 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N8 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O3 C33 C34 122.5(2) . .
O3 C33 C38 122.68(19) . .
C34 C33 C38 114.9(2) . .
C35 C34 C33 123.3(2) . .
C35 C34 N10 118.59(18) . .
C33 C34 N10 117.99(19) . .
C36 C35 C34 120.7(2) . .
C36 C35 H35A 119.6 . .
C34 C35 H35A 119.6 . .
C35 C36 C37 117.0(2) . .
C35 C36 C59 122.6(2) . .
C37 C36 C59 120.4(2) . .
C38 C37 C36 123.0(2) . .
C38 C37 H37A 118.5 . .
C36 C37 H37A 118.5 . .
C37 C38 C33 121.1(2) . .
C37 C38 C39 119.5(2) . .
C33 C38 C39 119.2(2) . .
N15 C39 C38 116.50(17) . .
N15 C39 H39A 108.2 . .
C38 C39 H39A 108.2 . .
N15 C39 H39B 108.2 . .
C38 C39 H39B 108.2 . .
H39A C39 H39B 107.3 . .
N15 C40 C41 115.33(18) . .
N15 C40 H40A 108.4 . .
C41 C40 H40A 108.4 . .
N15 C40 H40B 108.4 . .
C41 C40 H40B 108.4 . .
H40A C40 H40B 107.5 . .
C46 C41 C42 119.7(2) . .
C46 C41 C40 121.3(2) . .
C42 C41 C40 119.01(19) . .
O4 C42 C43 122.5(2) . .
O4 C42 C41 119.87(18) . .
C43 C42 C41 117.60(19) . .
C44 C43 C42 121.6(2) . .
C44 C43 N13 117.99(19) . .
C42 C43 N13 120.40(19) . .
C45 C44 C43 120.5(2) . .
C45 C44 H44A 119.8 . .
C43 C44 H44A 119.8 . .
C44 C45 C46 118.1(2) . .
C44 C45 C60 121.3(2) . .
C46 C45 C60 120.6(2) . .
C41 C46 C45 122.1(2) . .
C41 C46 H46A 118.9 . .
C45 C46 H46A 118.9 . .
N9 C47 C52 108.3(2) . .
N9 C47 C48 130.5(2) . .
C52 C47 C48 121.2(2) . .
C49 C48 C47 117.2(2) . .
C49 C48 H48A 121.4 . .
C47 C48 H48A 121.4 . .
C48 C49 C50 121.7(3) . .
C48 C49 H49A 119.1 . .
C50 C49 H49A 119.1 . .
C51 C50 C49 121.9(3) . .
C51 C50 H50A 119.0 . .
C49 C50 H50A 119.0 . .
C50 C51 C52 116.9(3) . .
C50 C51 H51A 121.5 . .
C52 C51 H51A 121.5 . .
N11 C52 C47 108.7(2) . .
N11 C52 C51 130.3(2) . .
C47 C52 C51 121.0(2) . .
N14 C53 C58 109.08(19) . .
N14 C53 C54 129.7(2) . .
C58 C53 C54 121.2(2) . .
C55 C54 C53 116.8(2) . .
C55 C54 H54A 121.6 . .
C53 C54 H54A 121.6 . .
C54 C55 C56 122.1(2) . .
C54 C55 H55A 119.0 . .
C56 C55 H55A 119.0 . .
C57 C56 C55 122.3(3) . .
C57 C56 H56A 118.8 . .
C55 C56 H56A 118.8 . .
C56 C57 C58 116.2(2) . .
C56 C57 H57A 121.9 . .
C58 C57 H57A 121.9 . .
N12 C58 C53 108.4(2) . .
N12 C58 C57 130.1(2) . .
C53 C58 C57 121.4(2) . .
C36 C59 H59A 109.5 . .
C36 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C36 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C45 C60 H60A 109.5 . .
C45 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C45 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
N15 C61 C62 112.66(19) . .
N15 C61 H61A 109.1 . .
C62 C61 H61A 109.1 . .
N15 C61 H61B 109.1 . .
C62 C61 H61B 109.1 . .
H61A C61 H61B 107.8 . .
N16 C62 C61 112.91(18) . .
N16 C62 H62A 109.0 . .
C61 C62 H62A 109.0 . .
N16 C62 H62B 109.0 . .
C61 C62 H62B 109.0 . .
H62A C62 H62B 107.8 . .
N16 C63 H63A 109.5 . .
N16 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
N16 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
N16 C64 H64A 109.5 . .
N16 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
N16 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
O5 C65 C66 113.89(18) . .
O5 C65 H65A 108.8 . .
C66 C65 H65A 108.8 . .
O5 C65 H65B 108.8 . .
C66 C65 H65B 108.8 . .
H65A C65 H65B 107.7 . .
C67 C66 C71 118.4(2) . .
C67 C66 C65 122.2(2) . .
C71 C66 C65 119.4(2) . .
C66 C67 C68 120.9(2) . .
C66 C67 H67A 119.5 . .
C68 C67 H67A 119.5 . .
C69 C68 C67 120.0(2) . .
C69 C68 H68A 120.0 . .
C67 C68 H68A 120.0 . .
C70 C69 C68 119.7(2) . .
C70 C69 H69A 120.2 . .
C68 C69 H69A 120.2 . .
C69 C70 C71 120.4(2) . .
C69 C70 H70A 119.8 . .
C71 C70 H70A 119.8 . .
C70 C71 C66 120.6(2) . .
C70 C71 H71A 119.7 . .
C66 C71 H71A 119.7 . .
O6 C72 C73 112.88(17) . .
O6 C72 H72A 109.0 . .
C73 C72 H72A 109.0 . .
O6 C72 H72B 109.0 . .
C73 C72 H72B 109.0 . .
H72A C72 H72B 107.8 . .
C78 C73 C74 117.8(2) . .
C78 C73 C72 121.22(19) . .
C74 C73 C72 120.97(19) . .
C75 C74 C73 120.5(2) . .
C75 C74 H74A 119.8 . .
C73 C74 H74A 119.8 . .
C76 C75 C74 120.8(2) . .
C76 C75 H75A 119.6 . .
C74 C75 H75A 119.6 . .
C77 C76 C75 119.2(2) . .
C77 C76 H76A 120.4 . .
C75 C76 H76A 120.4 . .
C76 C77 C78 120.2(2) . .
C76 C77 H77A 119.9 . .
C78 C77 H77A 119.9 . .
C77 C78 C73 121.5(2) . .
C77 C78 H78A 119.2 . .
C73 C78 H78A 119.2 . .
C2S C1S C3S 117.3(5) . 2_665
C1S C2S C3S 118.6(4) . .
C1S C3S C2S 124.1(5) 2_665 .
C1S C3S C4S 113.2(7) 2_665 .
C2S C3S C4S 122.5(6) . .
C5S C6S C11S 125.8(6) . .
C5S C6S C7S 115.8(7) . .
C11S C6S C7S 118.1(6) . .
C8S C7S C6S 119.2(6) . .
C8S C7S C5S' 136.2(7) . .
C6S C7S C5S' 103.2(7) . .
C7S C8S C9S 123.9(6) . .
C8S C9S C10S 117.9(7) . .
C11S C10S C9S 118.4(6) . .
C6S C11S C10S 122.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.9138(16) .
Mg1 O5 1.9659(15) .
Mg1 O2 1.9894(16) .
Mg1 N8 2.1557(19) .
Mg1 N7 2.2600(18) .
Mg1 Mg2 2.9992(10) .
Mg2 O5 1.9621(16) .
Mg2 O6 1.9804(15) .
Mg2 O4 2.0060(17) .
Mg2 O2 2.0344(15) .
Mg2 N4 2.3189(18) .
Mg2 N12 2.4361(19) .
Mg2 Mg3 3.0673(10) .
Mg3 O3 1.9347(15) .
Mg3 O6 1.9696(17) .
Mg3 O4 1.9967(15) .
Mg3 N16 2.1638(19) .
Mg3 N15 2.249(2) .
O1 C1 1.303(2) .
O2 C10 1.325(2) .
O3 C33 1.304(3) .
O4 C42 1.319(2) .
O5 C65 1.403(3) .
O6 C72 1.412(2) .
N1 N2 1.330(2) .
N1 C15 1.356(3) .
N2 N3 1.332(2) .
N2 C2 1.437(3) .
N3 C20 1.361(3) .
N4 N5 1.353(2) .
N4 C21 1.363(3) .
N5 N6 1.330(2) .
N5 C11 1.435(3) .
N6 C26 1.348(3) .
N7 C29 1.486(3) .
N7 C8 1.493(3) .
N7 C7 1.503(3) .
N8 C32 1.474(3) .
N8 C31 1.479(3) .
N8 C30 1.497(3) .
N9 N10 1.322(3) .
N9 C47 1.359(3) .
N10 N11 1.327(2) .
N10 C34 1.435(3) .
N11 C52 1.354(3) .
N12 N13 1.346(2) .
N12 C58 1.358(3) .
N13 N14 1.333(2) .
N13 C43 1.433(3) .
N14 C53 1.352(3) .
N15 C61 1.490(3) .
N15 C40 1.494(3) .
N15 C39 1.494(3) .
N16 C64 1.479(3) .
N16 C63 1.483(3) .
N16 C62 1.486(3) .
C1 C2 1.400(3) .
C1 C6 1.418(3) .
C2 C3 1.383(3) .
C3 C4 1.392(3) .
C3 H3B 0.9500 .
C4 C5 1.393(3) .
C4 C27 1.508(3) .
C5 C6 1.392(3) .
C5 H5A 0.9500 .
C6 C7 1.500(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.502(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.385(3) .
C9 C10 1.417(3) .
C10 C11 1.405(3) .
C11 C12 1.403(3) .
C12 C13 1.379(3) .
C12 H12A 0.9500 .
C13 C14 1.398(3) .
C13 C28 1.507(3) .
C14 H14B 0.9500 .
C15 C20 1.403(3) .
C15 C16 1.414(3) .
C16 C17 1.360(3) .
C16 H16A 0.9500 .
C17 C18 1.411(3) .
C17 H17A 0.9500 .
C18 C19 1.364(3) .
C18 H18A 0.9500 .
C19 C20 1.409(3) .
C19 H19A 0.9500 .
C21 C26 1.404(3) .
C21 C22 1.407(3) .
C22 C23 1.366(3) .
C22 H22A 0.9500 .
C23 C24 1.417(3) .
C23 H23A 0.9500 .
C24 C25 1.359(3) .
C24 H24A 0.9500 .
C25 C26 1.418(3) .
C25 H25A 0.9500 .
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 C30 1.502(3) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.410(3) .
C33 C38 1.416(3) .
C34 C35 1.385(3) .
C35 C36 1.385(3) .
C35 H35A 0.9500 .
C36 C37 1.390(3) .
C36 C59 1.512(3) .
C37 C38 1.378(3) .
C37 H37A 0.9500 .
C38 C39 1.507(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.498(3) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C46 1.386(3) .
C41 C42 1.402(3) .
C42 C43 1.402(3) .
C43 C44 1.385(3) .
C44 C45 1.380(4) .
C44 H44A 0.9500 .
C45 C46 1.392(3) .
C45 C60 1.513(4) .
C46 H46A 0.9500 .
C47 C52 1.400(3) .
C47 C48 1.402(3) .
C48 C49 1.367(4) .
C48 H48A 0.9500 .
C49 C50 1.404(4) .
C49 H49A 0.9500 .
C50 C51 1.373(4) .
C50 H50A 0.9500 .
C51 C52 1.404(4) .
C51 H51A 0.9500 .
C53 C58 1.405(3) .
C53 C54 1.407(3) .
C54 C55 1.360(4) .
C54 H54A 0.9500 .
C55 C56 1.414(4) .
C55 H55A 0.9500 .
C56 C57 1.369(3) .
C56 H56A 0.9500 .
C57 C58 1.408(3) .
C57 H57A 0.9500 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.520(3) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 C66 1.513(3) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.387(3) .
C66 C71 1.391(3) .
C67 C68 1.392(3) .
C67 H67A 0.9500 .
C68 C69 1.379(3) .
C68 H68A 0.9500 .
C69 C70 1.378(4) .
C69 H69A 0.9500 .
C70 C71 1.390(3) .
C70 H70A 0.9500 .
C71 H71A 0.9500 .
C72 C73 1.511(3) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C78 1.389(3) .
C73 C74 1.390(3) .
C74 C75 1.386(4) .
C74 H74A 0.9500 .
C75 C76 1.378(4) .
C75 H75A 0.9500 .
C76 C77 1.376(4) .
C76 H76A 0.9500 .
C77 C78 1.380(3) .
C77 H77A 0.9500 .
C78 H78A 0.9500 .
C1S C2S 1.373(7) .
C1S C3S 1.387(7) 2_665
C2S C3S 1.407(8) .
C3S C1S 1.387(7) 2_665
C3S C4S 1.90(3) .
C5S C6S 1.329(9) .
C5S' C7S 1.881(15) .
C6S C11S 1.401(7) .
C6S C7S 1.433(7) .
C7S C8S 1.368(9) .
C8S C9S 1.391(9) .
C9S C10S 1.440(7) .
C10S C11S 1.407(7) .
