#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/24/7052474.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_7052474
loop_
_publ_author_name
'Gibson, Vernon C.'
'Redshaw, Carl'
'Elsegood, Mark R. J.'
_publ_section_title
;
 A novel ligand family based on bulky metallocalix[4 and 8]arene
 substituents
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16
_journal_page_last               19
_journal_paper_doi               10.1039/b108088c
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C156 H187 Mo2 N9 O10'
_chemical_formula_weight         2540.03
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'geom except H9 coords freely refined'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.908(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.3956(17)
_cell_length_b                   31.216(2)
_cell_length_c                   21.2594(15)
_cell_measurement_reflns_used    44542
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.57
_cell_volume                     14773.9(18)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68780
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_sigmaI/netI    0.1016
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            83968
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5400
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.808
_refine_diff_density_min         -1.655
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1741
_refine_ls_number_reflns         31474
_refine_ls_number_restraints     382
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1030P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                18014
_reflns_number_total             31474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108088c.txt
_cod_data_source_block           3
_cod_original_cell_volume        14773.7(18)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7052474
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Mo1 Mo 0.685583(14) 0.971029(10) 0.742609(14) 0.02284(9) Uani 1 1 d . . .
Mo2 Mo 0.683088(14) 1.029714(10) 0.882755(14) 0.02271(9) Uani 1 1 d . . .
O1 O 0.69018(11) 0.96479(8) 0.84074(11) 0.0247(6) Uani 1 1 d . . .
O2 O 0.59994(11) 0.97466(8) 0.72258(11) 0.0243(5) Uani 1 1 d . . .
O3 O 0.67127(11) 0.98914(8) 0.65224(11) 0.0251(6) Uani 1 1 d . . .
O4 O 0.76773(11) 0.98563(8) 0.75072(11) 0.0274(6) Uani 1 1 d . . .
O5 O 0.68819(11) 1.03586(8) 0.78888(11) 0.0253(6) Uani 1 1 d . . .
O6 O 0.59775(11) 1.02453(8) 0.84485(11) 0.0240(5) Uani 1 1 d . . .
O7 O 0.66889(11) 1.01211(8) 0.96407(11) 0.0255(6) Uani 1 1 d . . .
O8 O 0.76652(11) 1.01683(8) 0.93111(11) 0.0252(6) Uani 1 1 d . . .
C1 C 0.69027(16) 0.92312(11) 0.86597(16) 0.0212(8) Uani 1 1 d . . .
C2 C 0.74481(16) 0.90491(12) 0.90073(17) 0.0239(8) Uani 1 1 d . . .
C3 C 0.74502(18) 0.86243(13) 0.91998(18) 0.0327(9) Uani 1 1 d . . .
H3 H 0.7822 0.8495 0.9437 0.039 Uiso 1 1 calc R . .
C4 C 0.69269(19) 0.83785(12) 0.9058(2) 0.0346(10) Uani 1 1 d . A .
C5 C 0.63900(18) 0.85835(12) 0.87259(17) 0.0296(9) Uani 1 1 d . . .
H5 H 0.6026 0.8427 0.8635 0.036 Uiso 1 1 calc R . .
C6 C 0.63654(17) 0.90068(12) 0.85217(16) 0.0253(8) Uani 1 1 d . . .
C7 C 0.6933(2) 0.79102(15) 0.9279(3) 0.0553(13) Uani 1 1 d DU . .
C8 C 0.7476(7) 0.7687(7) 0.9196(10) 0.065(4) Uani 0.50(2) 1 d PDU A 1
H8A H 0.7480 0.7388 0.9338 0.097 Uiso 0.50(2) 1 calc PR A 1
H8B H 0.7841 0.7831 0.9465 0.097 Uiso 0.50(2) 1 calc PR A 1
H8C H 0.7460 0.7696 0.8730 0.097 Uiso 0.50(2) 1 calc PR A 1
C9 C 0.6333(7) 0.7685(5) 0.9014(16) 0.127(10) Uani 0.50(2) 1 d PDU A 1
H9A H 0.6371 0.7389 0.9178 0.190 Uiso 0.50(2) 1 calc PR A 1
H9B H 0.6210 0.7683 0.8530 0.190 Uiso 0.50(2) 1 calc PR A 1
H9C H 0.6032 0.7836 0.9164 0.190 Uiso 0.50(2) 1 calc PR A 1
C10 C 0.7057(12) 0.7928(5) 1.0048(6) 0.087(5) Uani 0.50(2) 1 d PDU A 1
H10A H 0.7067 0.7637 1.0221 0.131 Uiso 0.50(2) 1 calc PR A 1
H10B H 0.6737 0.8092 1.0147 0.131 Uiso 0.50(2) 1 calc PR A 1
H10C H 0.7444 0.8068 1.0255 0.131 Uiso 0.50(2) 1 calc PR A 1
C8A C 0.7549(6) 0.7703(8) 0.9492(13) 0.091(7) Uani 0.50(2) 1 d PDU A 2
H8A1 H 0.7514 0.7406 0.9626 0.137 Uiso 0.50(2) 1 calc PR A 2
H8A2 H 0.7814 0.7862 0.9867 0.137 Uiso 0.50(2) 1 calc PR A 2
H8A3 H 0.7717 0.7708 0.9123 0.137 Uiso 0.50(2) 1 calc PR A 2
C9A C 0.6554(10) 0.7652(5) 0.8639(8) 0.082(6) Uani 0.50(2) 1 d PDU A 2
H9A1 H 0.6543 0.7348 0.8750 0.122 Uiso 0.50(2) 1 calc PR A 2
H9A2 H 0.6742 0.7685 0.8289 0.122 Uiso 0.50(2) 1 calc PR A 2
H9A3 H 0.6143 0.7765 0.8486 0.122 Uiso 0.50(2) 1 calc PR A 2
C10A C 0.6620(13) 0.7872(5) 0.9793(12) 0.100(6) Uani 0.50(2) 1 d PDU A 2
H10D H 0.6627 0.7573 0.9934 0.150 Uiso 0.50(2) 1 calc PR A 2
H10E H 0.6203 0.7968 0.9609 0.150 Uiso 0.50(2) 1 calc PR A 2
H10F H 0.6826 0.8051 1.0175 0.150 Uiso 0.50(2) 1 calc PR A 2
C11 C 0.57556(17) 0.92048(12) 0.81841(16) 0.0263(8) Uani 1 1 d . . .
H11A H 0.5787 0.9518 0.8259 0.032 Uiso 1 1 calc R . .
H11B H 0.5467 0.9093 0.8400 0.032 Uiso 1 1 calc R . .
C12 C 0.56123(16) 0.94143(11) 0.69928(17) 0.0248(8) Uani 1 1 d . . .
C13 C 0.54969(16) 0.91251(12) 0.74395(17) 0.0258(8) Uani 1 1 d . . .
C14 C 0.51257(17) 0.87733(12) 0.71870(17) 0.0281(8) Uani 1 1 d . . .
H14 H 0.5052 0.8570 0.7485 0.034 Uiso 1 1 calc R . .
C15 C 0.48620(17) 0.87142(12) 0.65081(18) 0.0295(9) Uani 1 1 d . . .
C16 C 0.49745(17) 0.90157(13) 0.60871(17) 0.0300(9) Uani 1 1 d . . .
H16 H 0.4792 0.8980 0.5625 0.036 Uiso 1 1 calc R . .
C17 C 0.53453(17) 0.93712(12) 0.63101(17) 0.0281(9) Uani 1 1 d . . .
C18 C 0.44452(19) 0.83319(13) 0.62261(19) 0.0368(10) Uani 1 1 d . . .
C19 C 0.4452(3) 0.79999(15) 0.6753(2) 0.0632(16) Uani 1 1 d . . .
H19A H 0.4199 0.7757 0.6548 0.095 Uiso 1 1 calc R . .
H19B H 0.4298 0.8129 0.7089 0.095 Uiso 1 1 calc R . .
H19C H 0.4865 0.7901 0.6960 0.095 Uiso 1 1 calc R . .
C20 C 0.3802(2) 0.84988(17) 0.5944(3) 0.0665(16) Uani 1 1 d . . .
H20A H 0.3535 0.8262 0.5739 0.100 Uiso 1 1 calc R . .
H20B H 0.3788 0.8719 0.5611 0.100 Uiso 1 1 calc R . .
H20C H 0.3672 0.8623 0.6301 0.100 Uiso 1 1 calc R . .
C21 C 0.4637(3) 0.81150(16) 0.5683(2) 0.0627(15) Uani 1 1 d . . .
H21A H 0.5054 0.8019 0.5861 0.094 Uiso 1 1 calc R . .
H21B H 0.4602 0.8319 0.5322 0.094 Uiso 1 1 calc R . .
H21C H 0.4376 0.7868 0.5514 0.094 Uiso 1 1 calc R . .
C22 C 0.54853(16) 0.96869(12) 0.58367(16) 0.0274(8) Uani 1 1 d . . .
H22A H 0.5584 0.9969 0.6056 0.033 Uiso 1 1 calc R . .
H22B H 0.5126 0.9723 0.5445 0.033 Uiso 1 1 calc R . .
C23 C 0.66022(17) 0.96225(12) 0.59901(16) 0.0262(8) Uani 1 1 d . . .
C24 C 0.60090(17) 0.95342(12) 0.56148(17) 0.0279(8) Uani 1 1 d . . .
C25 C 0.59107(18) 0.92733(13) 0.50606(17) 0.0331(9) Uani 1 1 d . . .
H25 H 0.5509 0.9219 0.4796 0.040 Uiso 1 1 calc R . .
C26 C 0.63764(19) 0.90889(14) 0.48795(18) 0.0358(10) Uani 1 1 d . . .
C27 C 0.69602(18) 0.91674(13) 0.52843(18) 0.0326(9) Uani 1 1 d . . .
H27 H 0.7286 0.9038 0.5178 0.039 Uiso 1 1 calc R . .
C28 C 0.70817(17) 0.94295(13) 0.58395(17) 0.0297(9) Uani 1 1 d . . .
C29 C 0.6248(2) 0.88119(16) 0.4253(2) 0.0518(13) Uani 1 1 d . . .
C30 C 0.5757(3) 0.84938(19) 0.4227(3) 0.083(2) Uani 1 1 d . . .
H30A H 0.5884 0.8305 0.4613 0.125 Uiso 1 1 calc R . .
H30B H 0.5677 0.8322 0.3823 0.125 Uiso 1 1 calc R . .
H30C H 0.5392 0.8647 0.4226 0.125 Uiso 1 1 calc R . .
C31 C 0.6805(3) 0.85828(19) 0.4198(3) 0.0698(17) Uani 1 1 d . . .
H31A H 0.7105 0.8795 0.4171 0.105 Uiso 1 1 calc R . .
H31B H 0.6696 0.8404 0.3800 0.105 Uiso 1 1 calc R . .
H31C H 0.6972 0.8402 0.4588 0.105 Uiso 1 1 calc R . .
C32 C 0.6025(3) 0.9114(2) 0.3655(2) 0.0744(18) Uani 1 1 d . . .
H32A H 0.5670 0.9270 0.3682 0.112 Uiso 1 1 calc R . .
H32B H 0.5921 0.8945 0.3246 0.112 Uiso 1 1 calc R . .
H32C H 0.6343 0.9318 0.3656 0.112 Uiso 1 1 calc R . .
C33 C 0.77198(17) 0.94586(13) 0.63032(18) 0.0299(9) Uani 1 1 d . . .
H33A H 0.7742 0.9289 0.6704 0.036 Uiso 1 1 calc R . .
H33B H 0.7988 0.9319 0.6084 0.036 Uiso 1 1 calc R . .
C34 C 0.79268(16) 1.00795(13) 0.71106(16) 0.0265(8) Uani 1 1 d . . .
C35 C 0.79662(16) 0.98988(12) 0.65219(17) 0.0274(8) Uani 1 1 d . . .
C36 C 0.82476(18) 1.01319(14) 0.61415(18) 0.0343(10) Uani 1 1 d . . .
H36 H 0.8278 1.0009 0.5744 0.041 Uiso 1 1 calc R . .
C37 C 0.84867(19) 1.05396(14) 0.6323(2) 0.0377(10) Uani 1 1 d . . .
C38 C 0.84193(18) 1.07121(13) 0.68981(18) 0.0338(9) Uani 1 1 d . . .
H38 H 0.8577 1.0989 0.7033 0.041 Uiso 1 1 calc R . .
C39 C 0.81324(17) 1.04964(12) 0.72817(17) 0.0281(9) Uani 1 1 d . . .
C40 C 0.8819(3) 1.07856(17) 0.5931(3) 0.0603(15) Uani 1 1 d . . .
C41 C 0.9468(4) 1.0855(4) 0.6362(4) 0.166(5) Uani 1 1 d . . .
H41A H 0.9471 1.1011 0.6764 0.250 Uiso 1 1 calc R . .
H41B H 0.9683 1.1022 0.6116 0.250 Uiso 1 1 calc R . .
H41C H 0.9666 1.0577 0.6483 0.250 Uiso 1 1 calc R . .
C42 C 0.8552(5) 1.1234(2) 0.5769(5) 0.156(5) Uani 1 1 d . . .
H42A H 0.8518 1.1369 0.6172 0.234 Uiso 1 1 calc R . .
H42B H 0.8153 1.1213 0.5442 0.234 Uiso 1 1 calc R . .
H42C H 0.8814 1.1408 0.5588 0.234 Uiso 1 1 calc R . .
C43 C 0.8813(4) 1.0573(2) 0.5297(3) 0.100(3) Uani 1 1 d . . .
H43A H 0.8951 1.0276 0.5387 0.149 Uiso 1 1 calc R . .
H43B H 0.9080 1.0727 0.5101 0.149 Uiso 1 1 calc R . .
H43C H 0.8403 1.0575 0.4990 0.149 Uiso 1 1 calc R . .
C44 C 0.79981(17) 1.07168(12) 0.78515(17) 0.0291(9) Uani 1 1 d . . .
H44A H 0.8325 1.0921 0.8061 0.035 Uiso 1 1 calc R . .
H44B H 0.7981 1.0501 0.8187 0.035 Uiso 1 1 calc R . .
C45 C 0.68633(17) 1.07692(12) 0.76087(16) 0.0237(8) Uani 1 1 d . . .
C46 C 0.74054(17) 1.09552(12) 0.76178(16) 0.0255(8) Uani 1 1 d . . .
C47 C 0.73861(19) 1.13733(13) 0.73827(18) 0.0351(10) Uani 1 1 d . . .
H47 H 0.7752 1.1506 0.7383 0.042 Uiso 1 1 calc R . .
C48 C 0.6855(2) 1.16052(13) 0.71469(19) 0.0365(10) Uani 1 1 d . B .
C49 C 0.63288(18) 1.13976(13) 0.71406(18) 0.0321(9) Uani 1 1 d . . .
H49 H 0.5959 1.1547 0.6975 0.038 Uiso 1 1 calc R . .
C50 C 0.63191(16) 1.09790(12) 0.73666(16) 0.0248(8) Uani 1 1 d . . .
C51 C 0.6860(2) 1.20674(15) 0.6904(3) 0.0592(14) Uani 1 1 d DU . .
C52 C 0.7285(4) 1.2336(3) 0.7428(5) 0.082(3) Uani 0.793(11) 1 d PDU B 1
H52A H 0.7679 1.2197 0.7576 0.122 Uiso 0.793(11) 1 calc PR B 1
H52B H 0.7128 1.2368 0.7803 0.122 Uiso 0.793(11) 1 calc PR B 1
H52C H 0.7324 1.2619 0.7246 0.122 Uiso 0.793(11) 1 calc PR B 1
C53 C 0.7107(5) 1.2056(3) 0.6297(4) 0.103(3) Uani 0.793(11) 1 d PDU B 1
H53A H 0.6835 1.1886 0.5941 0.154 Uiso 0.793(11) 1 calc PR B 1
H53B H 0.7507 1.1925 0.6430 0.154 Uiso 0.793(11) 1 calc PR B 1
H53C H 0.7132 1.2348 0.6140 0.154 Uiso 0.793(11) 1 calc PR B 1
C54 C 0.6243(3) 1.2256(2) 0.6648(6) 0.098(4) Uani 0.793(11) 1 d PDU B 1
H54A H 0.5988 1.2068 0.6307 0.147 Uiso 0.793(11) 1 calc PR B 1
H54B H 0.6266 1.2539 0.6458 0.147 Uiso 0.793(11) 1 calc PR B 1
H54C H 0.6071 1.2284 0.7012 0.147 Uiso 0.793(11) 1 calc PR B 1
C52A C 0.7455(9) 1.2269(10) 0.706(2) 0.086(11) Uani 0.207(11) 1 d PDU B 2
H52D H 0.7410 1.2563 0.6886 0.129 Uiso 0.207(11) 1 calc PR B 2
H52E H 0.7707 1.2104 0.6854 0.129 Uiso 0.207(11) 1 calc PR B 2
H52F H 0.7643 1.2276 0.7539 0.129 Uiso 0.207(11) 1 calc PR B 2
C53A C 0.6446(15) 1.2109(11) 0.6191(10) 0.092(11) Uani 0.207(11) 1 d PDU B 2
H53D H 0.6067 1.1960 0.6146 0.138 Uiso 0.207(11) 1 calc PR B 2
H53E H 0.6641 1.1981 0.5889 0.138 Uiso 0.207(11) 1 calc PR B 2
H53F H 0.6365 1.2413 0.6081 0.138 Uiso 0.207(11) 1 calc PR B 2
C54A C 0.6492(16) 1.2326(8) 0.7298(17) 0.093(10) Uani 0.207(11) 1 d PDU B 2
H54D H 0.6095 1.2196 0.7215 0.140 Uiso 0.207(11) 1 calc PR B 2
H54E H 0.6447 1.2624 0.7148 0.140 Uiso 0.207(11) 1 calc PR B 2
H54F H 0.6709 1.2316 0.7772 0.140 Uiso 0.207(11) 1 calc PR B 2
C55 C 0.57207(17) 1.07761(12) 0.73140(17) 0.0278(9) Uani 1 1 d . . .
H55A H 0.5761 1.0463 0.7269 0.033 Uiso 1 1 calc R . .
H55B H 0.5425 1.0879 0.6901 0.033 Uiso 1 1 calc R . .
C56 C 0.55800(16) 1.05714(11) 0.84101(17) 0.0244(8) Uani 1 1 d . . .
C57 C 0.54634(16) 1.08552(12) 0.78795(16) 0.0257(8) Uani 1 1 d . . .
C58 C 0.50863(17) 1.12021(12) 0.78756(17) 0.0294(9) Uani 1 1 d . . .
H58 H 0.5013 1.1404 0.7526 0.035 Uiso 1 1 calc R . .
C59 C 0.48140(18) 1.12625(12) 0.83640(18) 0.0295(9) Uani 1 1 d . . .
C60 C 0.49243(17) 1.09618(12) 0.88695(18) 0.0300(9) Uani 1 1 d . . .
H60 H 0.4734 1.0995 0.9202 0.036 Uiso 1 1 calc R . .
C61 C 0.53055(17) 1.06120(12) 0.89037(17) 0.0264(8) Uani 1 1 d . . .
C62 C 0.4384(2) 1.16386(13) 0.8350(2) 0.0380(10) Uani 1 1 d . . .
C63 C 0.3751(2) 1.14631(17) 0.8249(3) 0.0678(16) Uani 1 1 d . . .
H63A H 0.3761 1.1258 0.8601 0.102 Uiso 1 1 calc R . .
H63B H 0.3609 1.1319 0.7819 0.102 Uiso 1 1 calc R . .
H63C H 0.3480 1.1700 0.8262 0.102 Uiso 1 1 calc R . .
C64 C 0.4359(3) 1.19596(15) 0.7801(3) 0.0606(15) Uani 1 1 d . . .
H64A H 0.4080 1.2192 0.7814 0.091 Uiso 1 1 calc R . .
H64B H 0.4220 1.1815 0.7372 0.091 Uiso 1 1 calc R . .
H64C H 0.4760 1.2079 0.7865 0.091 Uiso 1 1 calc R . .
C65 C 0.4577(3) 1.18767(17) 0.9008(2) 0.0665(17) Uani 1 1 d . . .
H65A H 0.4961 1.2021 0.9062 0.100 Uiso 1 1 calc R . .
H65B H 0.4622 1.1672 0.9370 0.100 Uiso 1 1 calc R . .
H65C H 0.4271 1.2090 0.9015 0.100 Uiso 1 1 calc R . .
C66 C 0.54526(16) 1.03051(12) 0.94848(16) 0.0267(8) Uani 1 1 d . . .
H66A H 0.5561 1.0022 0.9345 0.032 Uiso 1 1 calc R . .
H66B H 0.5094 1.0267 0.9633 0.032 Uiso 1 1 calc R . .
C67 C 0.65628(17) 1.03951(12) 1.00809(17) 0.0251(8) Uani 1 1 d . . .
C68 C 0.59719(17) 1.04740(12) 1.00564(17) 0.0243(8) Uani 1 1 d . . .
C69 C 0.58564(18) 1.07360(13) 1.05293(18) 0.0316(9) Uani 1 1 d . . .
H69 H 0.5452 1.0782 1.0517 0.038 Uiso 1 1 calc R . .
C70 C 0.63174(19) 1.09343(13) 1.10246(18) 0.0339(9) Uani 1 1 d . . .
C71 C 0.69002(18) 1.08632(13) 1.10147(18) 0.0335(9) Uani 1 1 d . . .
H71 H 0.7220 1.0999 1.1342 0.040 Uiso 1 1 calc R . .
C72 C 0.70416(17) 1.06057(12) 1.05548(17) 0.0266(8) Uani 1 1 d . . .
C73 C 0.6171(2) 1.12032(16) 1.1559(2) 0.0487(12) Uani 1 1 d . . .
C74 C 0.6724(2) 1.1460(2) 1.1974(3) 0.081(2) Uani 1 1 d . . .
H74A H 0.7036 1.1262 1.2223 0.122 Uiso 1 1 calc R . .
H74B H 0.6606 1.1648 1.2282 0.122 Uiso 1 1 calc R . .
H74C H 0.6880 1.1634 1.1679 0.122 Uiso 1 1 calc R . .
C75 C 0.5979(3) 1.09006(19) 1.2023(3) 0.0695(17) Uani 1 1 d . . .
H75A H 0.5629 1.0734 1.1769 0.104 Uiso 1 1 calc R . .
H75B H 0.5875 1.1068 1.2362 0.104 Uiso 1 1 calc R . .
H75C H 0.6311 1.0706 1.2236 0.104 Uiso 1 1 calc R . .
C76 C 0.5662(3) 1.15187(16) 1.1244(3) 0.0617(15) Uani 1 1 d . . .
H76A H 0.5784 1.1708 1.0940 0.093 Uiso 1 1 calc R . .
H76B H 0.5576 1.1690 1.1590 0.093 Uiso 1 1 calc R . .
H76C H 0.5302 1.1359 1.0999 0.093 Uiso 1 1 calc R . .
C77 C 0.76708(17) 1.05774(12) 1.05216(17) 0.0284(9) Uani 1 1 d . . .
H77A H 0.7940 1.0723 1.0916 0.034 Uiso 1 1 calc R . .
H77B H 0.7691 1.0739 1.0128 0.034 Uiso 1 1 calc R . .
C78 C 0.78970(15) 0.99405(12) 0.98874(16) 0.0239(8) Uani 1 1 d . . .
C79 C 0.79120(16) 1.01357(12) 1.04871(17) 0.0262(8) Uani 1 1 d . . .
C80 C 0.81385(17) 0.98985(13) 1.10686(17) 0.0301(9) Uani 1 1 d . . .
H80 H 0.8149 1.0026 1.1478 0.036 Uiso 1 1 calc R . .
C81 C 0.83486(17) 0.94819(13) 1.10686(17) 0.0298(9) Uani 1 1 d . C .
C82 C 0.83326(17) 0.93034(13) 1.04618(18) 0.0303(9) Uani 1 1 d . . .
H82 H 0.8482 0.9021 1.0452 0.036 Uiso 1 1 calc R . .
C83 C 0.81040(16) 0.95264(12) 0.98691(17) 0.0257(8) Uani 1 1 d . . .
C84 C 0.8574(2) 0.92326(14) 1.17232(18) 0.0385(10) Uani 1 1 d DU . .
C85 C 0.9144(3) 0.9453(2) 1.2164(3) 0.0534(19) Uani 0.756(7) 1 d PDU C 1
H85A H 0.9055 0.9753 1.2232 0.080 Uiso 0.756(7) 1 calc PR C 1
H85B H 0.9459 0.9440 1.1949 0.080 Uiso 0.756(7) 1 calc PR C 1
H85C H 0.9283 0.9306 1.2592 0.080 Uiso 0.756(7) 1 calc PR C 1
C86 C 0.8100(3) 0.9248(2) 1.2079(3) 0.0512(18) Uani 0.756(7) 1 d PDU C 1
H86A H 0.8008 0.9547 1.2150 0.077 Uiso 0.756(7) 1 calc PR C 1
H86B H 0.8253 0.9102 1.2507 0.077 Uiso 0.756(7) 1 calc PR C 1
H86C H 0.7735 0.9104 1.1809 0.077 Uiso 0.756(7) 1 calc PR C 1
C87 C 0.8714(3) 0.87735(19) 1.1624(3) 0.0527(19) Uani 0.756(7) 1 d PDU C 1
H87A H 0.9020 0.8760 1.1398 0.079 Uiso 0.756(7) 1 calc PR C 1
H87B H 0.8348 0.8629 1.1356 0.079 Uiso 0.756(7) 1 calc PR C 1
H87C H 0.8864 0.8631 1.2055 0.079 Uiso 0.756(7) 1 calc PR C 1
C85A C 0.8595(12) 0.9481(7) 1.2341(7) 0.073(7) Uani 0.244(7) 1 d PDU C 2
H85D H 0.8194 0.9593 1.2301 0.109 Uiso 0.244(7) 1 calc PR C 2
H85E H 0.8878 0.9719 1.2396 0.109 Uiso 0.244(7) 1 calc PR C 2
H85F H 0.8725 0.9291 1.2726 0.109 Uiso 0.244(7) 1 calc PR C 2
C86A C 0.8167(9) 0.8826(6) 1.1688(10) 0.069(7) Uani 0.244(7) 1 d PDU C 2
H86D H 0.7757 0.8916 1.1650 0.103 Uiso 0.244(7) 1 calc PR C 2
H86E H 0.8328 0.8654 1.2090 0.103 Uiso 0.244(7) 1 calc PR C 2
H86F H 0.8163 0.8653 1.1301 0.103 Uiso 0.244(7) 1 calc PR C 2
C87A C 0.9190(7) 0.9057(6) 1.1787(8) 0.049(5) Uani 0.244(7) 1 d PDU C 2
H87D H 0.9175 0.8891 1.1391 0.073 Uiso 0.244(7) 1 calc PR C 2
H87E H 0.9322 0.8872 1.2177 0.073 Uiso 0.244(7) 1 calc PR C 2
H87F H 0.9474 0.9295 1.1834 0.073 Uiso 0.244(7) 1 calc PR C 2
C88 C 0.80277(17) 0.93053(12) 0.92152(16) 0.0250(8) Uani 1 1 d . . .
H88A H 0.8372 0.9112 0.9256 0.030 Uiso 1 1 calc R . .
H88B H 0.8021 0.9522 0.8873 0.030 Uiso 1 1 calc R . .
N1 N 0.69014(13) 0.91692(10) 0.72897(13) 0.0239(7) Uani 1 1 d . . .
C89 C 0.69485(17) 0.87322(12) 0.71810(18) 0.0278(8) Uani 1 1 d . . .
C90 C 0.64421(19) 0.85152(13) 0.6782(2) 0.0393(10) Uani 1 1 d . . .
H90 H 0.6077 0.8666 0.6587 0.047 Uiso 1 1 calc R . .
C91 C 0.6477(2) 0.80858(15) 0.6676(3) 0.0585(15) Uani 1 1 d . . .
H91 H 0.6135 0.7938 0.6403 0.070 Uiso 1 1 calc R . .
C92 C 0.7004(2) 0.78634(16) 0.6962(3) 0.0620(15) Uani 1 1 d . . .
H92 H 0.7022 0.7563 0.6898 0.074 Uiso 1 1 calc R . .
C93 C 0.7505(2) 0.80821(15) 0.7341(2) 0.0481(12) Uani 1 1 d . . .
H93 H 0.7867 0.7927 0.7530 0.058 Uiso 1 1 calc R . .
C94 C 0.74994(18) 0.85148(13) 0.74528(18) 0.0321(9) Uani 1 1 d . . .
C95 C 0.80626(17) 0.87428(13) 0.78427(18) 0.0329(9) Uani 1 1 d . . .
H95A H 0.8187 0.8634 0.8302 0.039 Uiso 1 1 calc R . .
H95B H 0.7975 0.9052 0.7857 0.039 Uiso 1 1 calc R . .
C96 C 0.85866(18) 0.86859(15) 0.75552(19) 0.0387(10) Uani 1 1 d . . .
H96A H 0.8698 0.8379 0.7569 0.046 Uiso 1 1 calc R . .
H96B H 0.8459 0.8779 0.7088 0.046 Uiso 1 1 calc R . .
C97 C 0.91245(19) 0.89448(15) 0.7943(2) 0.0390(10) Uani 1 1 d . . .
C98 C 0.9266(2) 0.93237(17) 0.7708(2) 0.0576(14) Uani 1 1 d . . .
H98 H 0.9029 0.9424 0.7287 0.069 Uiso 1 1 calc R . .
C99 C 0.9754(3) 0.95663(18) 0.8076(3) 0.0660(16) Uani 1 1 d . . .
H99 H 0.9851 0.9827 0.7903 0.079 Uiso 1 1 calc R . .
C100 C 1.0091(2) 0.94278(18) 0.8688(3) 0.0663(16) Uani 1 1 d . . .
H100 H 1.0431 0.9589 0.8933 0.080 Uiso 1 1 calc R . .
C101 C 0.9941(2) 0.90562(17) 0.8950(2) 0.0580(14) Uani 1 1 d . . .
H101 H 1.0167 0.8968 0.9383 0.070 Uiso 1 1 calc R . .
C102 C 0.94576(19) 0.88091(15) 0.8582(2) 0.0415(11) Uani 1 1 d . . .
N2 N 0.93162(16) 0.84083(12) 0.88004(17) 0.0427(9) Uani 1 1 d . . .
C103 C 0.9354(2) 0.83217(15) 0.9409(2) 0.0444(11) Uani 1 1 d . . .
H103 H 0.9471 0.8542 0.9733 0.053 Uiso 1 1 calc R . .
C104 C 0.9223(2) 0.79051(15) 0.9605(2) 0.0446(11) Uani 1 1 d . . .
C105 C 0.9061(2) 0.75641(16) 0.9138(2) 0.0514(13) Uani 1 1 d . . .
C106 C 0.8940(2) 0.71567(17) 0.9332(3) 0.0595(14) Uani 1 1 d . . .
C107 C 0.8964(2) 0.71058(17) 0.9978(3) 0.0592(14) Uani 1 1 d . . .
H107 H 0.8883 0.6828 1.0112 0.071 Uiso 1 1 calc R . .
C108 C 0.9098(2) 0.74310(17) 1.0462(2) 0.0527(13) Uani 1 1 d . . .
C109 C 0.9230(2) 0.78277(16) 1.0259(2) 0.0475(12) Uani 1 1 d . . .
H109 H 0.9329 0.8056 1.0570 0.057 Uiso 1 1 calc R . .
O9 O 0.90298(19) 0.76345(11) 0.85018(17) 0.0641(10) Uani 1 1 d D . .
H9 H 0.915(3) 0.7905(9) 0.855(3) 0.096 Uiso 1 1 d D . .
C110 C 0.8791(4) 0.67845(19) 0.8834(3) 0.083(2) Uani 1 1 d . . .
C111 C 0.8673(5) 0.6370(2) 0.9160(4) 0.140(4) Uani 1 1 d . . .
H11C H 0.9050 0.6266 0.9470 0.210 Uiso 1 1 calc R . .
H11D H 0.8510 0.6153 0.8819 0.210 Uiso 1 1 calc R . .
H11E H 0.8384 0.6426 0.9399 0.210 Uiso 1 1 calc R . .
C112 C 0.9313(4) 0.6699(2) 0.8568(3) 0.102(3) Uani 1 1 d . . .
H11F H 0.9365 0.6945 0.8303 0.154 Uiso 1 1 calc R . .
H11G H 0.9230 0.6442 0.8292 0.154 Uiso 1 1 calc R . .
H11H H 0.9681 0.6657 0.8938 0.154 Uiso 1 1 calc R . .
C113 C 0.8216(3) 0.6879(2) 0.8265(4) 0.107(3) Uani 1 1 d . . .
H11I H 0.7899 0.6973 0.8447 0.161 Uiso 1 1 calc R . .
H11J H 0.8085 0.6619 0.8002 0.161 Uiso 1 1 calc R . .
H11K H 0.8295 0.7106 0.7984 0.161 Uiso 1 1 calc R . .
C114 C 0.9080(3) 0.73337(18) 1.1161(3) 0.0606(14) Uani 1 1 d . . .
C115 C 0.8442(3) 0.7180(3) 1.1121(3) 0.109(3) Uani 1 1 d . . .
H11L H 0.8355 0.6911 1.0873 0.163 Uiso 1 1 calc R . .
H11M H 0.8149 0.7398 1.0897 0.163 Uiso 1 1 calc R . .
H11N H 0.8419 0.7135 1.1569 0.163 Uiso 1 1 calc R . .
C116 C 0.9237(3) 0.7724(2) 1.1607(3) 0.091(2) Uani 1 1 d . . .
H11O H 0.9196 0.7654 1.2040 0.137 Uiso 1 1 calc R . .
H11P H 0.8964 0.7959 1.1409 0.137 Uiso 1 1 calc R . .
H11Q H 0.9652 0.7811 1.1659 0.137 Uiso 1 1 calc R . .
C117 C 0.9524(3) 0.69816(19) 1.1483(3) 0.0775(18) Uani 1 1 d . . .
H11R H 0.9504 0.6926 1.1930 0.116 Uiso 1 1 calc R . .
H11S H 0.9932 0.7072 1.1509 0.116 Uiso 1 1 calc R . .
H11T H 0.9423 0.6719 1.1219 0.116 Uiso 1 1 calc R . .
N3 N 0.68495(13) 1.08385(10) 0.89887(13) 0.0231(7) Uani 1 1 d . . .
C118 C 0.68816(18) 1.12721(12) 0.91601(17) 0.0287(9) Uani 1 1 d . . .
C119 C 0.6394(2) 1.14681(13) 0.9284(2) 0.0397(10) Uani 1 1 d . . .
H119 H 0.6040 1.1308 0.9248 0.048 Uiso 1 1 calc R . .
C120 C 0.6424(2) 1.18927(16) 0.9458(3) 0.0586(14) Uani 1 1 d . . .
H120 H 0.6090 1.2027 0.9540 0.070 Uiso 1 1 calc R . .
C121 C 0.6939(3) 1.21238(16) 0.9513(3) 0.0603(15) Uani 1 1 d . . .
H121 H 0.6959 1.2417 0.9636 0.072 Uiso 1 1 calc R . .
C122 C 0.7424(2) 1.19321(15) 0.9391(2) 0.0495(13) Uani 1 1 d . . .
H122 H 0.7771 1.2099 0.9423 0.059 Uiso 1 1 calc R . .
C123 C 0.74215(19) 1.15014(13) 0.92234(18) 0.0338(10) Uani 1 1 d . . .
C124 C 0.79430(18) 1.12984(13) 0.90960(18) 0.0349(10) Uani 1 1 d . . .
H12A H 0.8023 1.1451 0.8723 0.042 Uiso 1 1 calc R . .
H12B H 0.7832 1.1000 0.8950 0.042 Uiso 1 1 calc R . .
C125 C 0.8534(2) 1.12858(15) 0.96783(18) 0.0420(12) Uani 1 1 d . . .
H12C H 0.8683 1.1581 0.9798 0.050 Uiso 1 1 calc R . .
H12D H 0.8461 1.1152 1.0069 0.050 Uiso 1 1 calc R . .
C126 C 0.89953(19) 1.10311(15) 0.9479(2) 0.0411(11) Uani 1 1 d . . .
C127 C 0.9062(2) 1.05964(16) 0.9616(2) 0.0501(13) Uani 1 1 d . . .
H127 H 0.8824 1.0463 0.9851 0.060 Uiso 1 1 calc R . .
C128 C 0.9467(3) 1.03550(18) 0.9417(3) 0.0655(16) Uani 1 1 d . . .
H128 H 0.9502 1.0057 0.9508 0.079 Uiso 1 1 calc R . .
C129 C 0.9820(3) 1.0545(2) 0.9086(3) 0.0746(17) Uani 1 1 d . . .
H129 H 1.0115 1.0381 0.8970 0.090 Uiso 1 1 calc R . .
C130 C 0.9748(2) 1.09742(18) 0.8922(3) 0.0636(15) Uani 1 1 d . . .
H130 H 0.9984 1.1104 0.8682 0.076 Uiso 1 1 calc R . .
C131 C 0.9327(2) 1.12157(15) 0.9110(2) 0.0443(11) Uani 1 1 d . . .
N4 N 0.92150(17) 1.16482(12) 0.89269(17) 0.0435(9) Uani 1 1 d . . .
C132 C 0.9177(2) 1.17699(15) 0.8339(2) 0.0458(11) Uani 1 1 d . . .
H132 H 0.9244 1.1565 0.8039 0.055 Uiso 1 1 calc R . .
C133 C 0.9036(2) 1.22057(15) 0.8114(2) 0.0425(11) Uani 1 1 d . . .
C134 C 0.8911(2) 1.25211(17) 0.8520(2) 0.0500(12) Uani 1 1 d . . .
C135 C 0.8760(2) 1.29388(17) 0.8290(3) 0.0562(13) Uani 1 1 d . . .
C136 C 0.8752(2) 1.30207(17) 0.7652(3) 0.0559(14) Uani 1 1 d . . .
H136 H 0.8659 1.3304 0.7492 0.067 Uiso 1 1 calc R . .
C137 C 0.8870(2) 1.27212(18) 0.7222(2) 0.0563(14) Uani 1 1 d . . .
C138 C 0.9013(2) 1.23078(16) 0.7468(2) 0.0519(13) Uani 1 1 d . . .
H138 H 0.9096 1.2093 0.7192 0.062 Uiso 1 1 calc R . .
O10 O 0.89207(19) 1.24189(12) 0.91451(16) 0.0630(10) Uani 1 1 d . . .
H10 H 0.9024 1.2162 0.9223 0.094 Uiso 1 1 calc R . .
C139 C 0.8631(3) 1.32912(19) 0.8739(3) 0.0767(18) Uani 1 1 d . . .
C140 C 0.8505(4) 1.3722(2) 0.8370(4) 0.116(3) Uani 1 1 d . . .
H14A H 0.8858 1.3808 0.8244 0.174 Uiso 1 1 calc R . .
H14B H 0.8420 1.3941 0.8660 0.174 Uiso 1 1 calc R . .
H14C H 0.8158 1.3692 0.7973 0.174 Uiso 1 1 calc R . .
C141 C 0.8088(3) 1.3166(2) 0.8952(4) 0.106(3) Uani 1 1 d . . .
H14D H 0.7748 1.3101 0.8560 0.159 Uiso 1 1 calc R . .
H14E H 0.7982 1.3403 0.9196 0.159 Uiso 1 1 calc R . .
H14F H 0.8186 1.2912 0.9237 0.159 Uiso 1 1 calc R . .
C142 C 0.9202(3) 1.3354(2) 0.9346(3) 0.088(2) Uani 1 1 d . . .
H14G H 0.9292 1.3088 0.9601 0.132 Uiso 1 1 calc R . .
H14H H 0.9131 1.3585 0.9626 0.132 Uiso 1 1 calc R . .
H14I H 0.9543 1.3431 0.9192 0.132 Uiso 1 1 calc R . .
C143 C 0.8847(3) 1.2848(2) 0.6517(3) 0.0741(18) Uani 1 1 d . . .
C144 C 0.8829(6) 1.2483(3) 0.6087(3) 0.183(6) Uani 1 1 d . . .
H14J H 0.8715 1.2580 0.5626 0.274 Uiso 1 1 calc R . .
H14K H 0.8534 1.2274 0.6140 0.274 Uiso 1 1 calc R . .
H14L H 0.9227 1.2349 0.6205 0.274 Uiso 1 1 calc R . .
C145 C 0.8237(4) 1.3087(3) 0.6197(3) 0.130(3) Uani 1 1 d . . .
H14M H 0.8200 1.3325 0.6482 0.194 Uiso 1 1 calc R . .
H14N H 0.7903 1.2887 0.6146 0.194 Uiso 1 1 calc R . .
H14O H 0.8226 1.3198 0.5762 0.194 Uiso 1 1 calc R . .
C146 C 0.9325(4) 1.3159(3) 0.6531(4) 0.132(4) Uani 1 1 d . . .
H14P H 0.9718 1.3025 0.6729 0.198 Uiso 1 1 calc R . .
H14Q H 0.9288 1.3409 0.6795 0.198 Uiso 1 1 calc R . .
H14R H 0.9288 1.3250 0.6079 0.198 Uiso 1 1 calc R . .
N5 N 0.6878(6) 0.9648(5) 0.2726(6) 0.292(8) Uani 1 1 d DU . .
C147 C 0.6618(5) 0.9728(3) 0.2205(4) 0.129(3) Uani 1 1 d DU . .
C148 C 0.6298(5) 0.9798(3) 0.1552(4) 0.148(4) Uani 1 1 d DU . .
H14S H 0.6249 0.9527 0.1309 0.222 Uiso 1 1 calc R . .
H14T H 0.6516 1.0002 0.1360 0.222 Uiso 1 1 calc R . .
H14U H 0.5903 0.9915 0.1523 0.222 Uiso 1 1 calc R . .
N6 N 0.5724(2) 1.08513(16) 0.56207(19) 0.0692(14) Uani 1 1 d DU . .
C149 C 0.6216(2) 1.08199(16) 0.5698(2) 0.0487(12) Uani 1 1 d DU . .
C150 C 0.6853(2) 1.07867(18) 0.5790(2) 0.0621(15) Uani 1 1 d DU . .
H15A H 0.6925 1.0814 0.5362 0.093 Uiso 1 1 calc R . .
H15B H 0.7000 1.0508 0.5986 0.093 Uiso 1 1 calc R . .
H15C H 0.7065 1.1016 0.6085 0.093 Uiso 1 1 calc R . .
N7 N 0.56858(19) 0.91333(16) 0.9802(2) 0.0645(13) Uani 1 1 d DU . .
C151 C 0.6183(2) 0.91534(15) 1.0042(2) 0.0436(11) Uani 1 1 d DU . .
C152 C 0.6823(2) 0.91701(17) 1.0350(2) 0.0531(13) Uani 1 1 d DU . .
H15D H 0.6928 0.9022 1.0777 0.080 Uiso 1 1 calc R . .
H15E H 0.6953 0.9470 1.0419 0.080 Uiso 1 1 calc R . .
H15F H 0.7025 0.9030 1.0064 0.080 Uiso 1 1 calc R . .
N8 N 0.9013(10) 0.9871(8) 0.3931(14) 0.227(12) Uani 0.50 1 d PDU . .
C153 C 0.8553(10) 0.9808(7) 0.3947(11) 0.143(8) Uani 0.50 1 d PDU . .
C154 C 0.8048(7) 0.9676(4) 0.4118(7) 0.101(5) Uani 0.50 1 d PDU . .
H15G H 0.7815 0.9927 0.4166 0.152 Uiso 0.50 1 calc PR . .
H15H H 0.8178 0.9518 0.4537 0.152 Uiso 0.50 1 calc PR . .
H15I H 0.7799 0.9489 0.3770 0.152 Uiso 0.50 1 calc PR . .
N9 N 0.2774(6) 0.9435(5) 0.5837(10) 0.271(8) Uani 1 1 d DU . .
C155 C 0.3230(7) 0.9569(4) 0.5938(8) 0.180(6) Uani 1 1 d DU . .
C156 C 0.3810(7) 0.9748(4) 0.6155(10) 0.289(11) Uani 1 1 d DU . .
H15J H 0.3818 0.9983 0.6462 0.433 Uiso 1 1 calc R . .
H15K H 0.3917 0.9857 0.5773 0.433 Uiso 1 1 calc R . .
H15L H 0.4100 0.9528 0.6380 0.433 Uiso 1 1 calc R . .
N10 N 0.8936(6) 0.5857(4) 1.0672(6) 0.083(3) Uani 0.50 1 d PDU . .
C157 C 0.9384(6) 0.5726(4) 1.0869(8) 0.085(4) Uani 0.50 1 d PDU . .
C158 C 0.9969(7) 0.5559(6) 1.1105(16) 0.217(12) Uani 0.50 1 d PDU . .
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'
Mo Mo -1.6832 0.6857 '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
N1 Mo1 O2 97.76(12) . . ?
N1 Mo1 O4 97.77(12) . . ?
O2 Mo1 O4 161.52(10) . . ?
N1 Mo1 O3 96.92(12) . . ?
O2 Mo1 O3 84.95(10) . . ?
O4 Mo1 O3 83.29(10) . . ?
N1 Mo1 O1 95.22(11) . . ?
O2 Mo1 O1 87.50(10) . . ?
O4 Mo1 O1 101.00(10) . . ?
O3 Mo1 O1 166.47(10) . . ?
N1 Mo1 O5 164.55(11) . . ?
O2 Mo1 O5 85.97(10) . . ?
O4 Mo1 O5 81.70(10) . . ?
O3 Mo1 O5 98.35(9) . . ?
O1 Mo1 O5 69.88(9) . . ?
N3 Mo2 O6 97.24(12) . . ?
N3 Mo2 O7 95.83(12) . . ?
O6 Mo2 O7 84.77(10) . . ?
N3 Mo2 O8 97.91(12) . . ?
O6 Mo2 O8 161.77(10) . . ?
O7 Mo2 O8 83.65(10) . . ?
N3 Mo2 O5 95.54(11) . . ?
O6 Mo2 O5 87.91(10) . . ?
O7 Mo2 O5 167.17(10) . . ?
O8 Mo2 O5 100.64(10) . . ?
N3 Mo2 O1 165.04(12) . . ?
O6 Mo2 O1 87.21(9) . . ?
O7 Mo2 O1 98.81(10) . . ?
O8 Mo2 O1 80.72(9) . . ?
O5 Mo2 O1 70.26(9) . . ?
C1 O1 Mo1 117.77(19) . . ?
C1 O1 Mo2 132.50(19) . . ?
Mo1 O1 Mo2 109.28(10) . . ?
C12 O2 Mo1 124.5(2) . . ?
C23 O3 Mo1 125.0(2) . . ?
C34 O4 Mo1 132.3(2) . . ?
C45 O5 Mo2 119.6(2) . . ?
C45 O5 Mo1 129.99(19) . . ?
Mo2 O5 Mo1 109.97(10) . . ?
C56 O6 Mo2 124.4(2) . . ?
C67 O7 Mo2 124.5(2) . . ?
C78 O8 Mo2 129.3(2) . . ?
C2 C1 C6 122.1(3) . . ?
C2 C1 O1 118.4(3) . . ?
C6 C1 O1 119.4(3) . . ?
C1 C2 C3 118.0(3) . . ?
C1 C2 C88 122.2(3) . . ?
C3 C2 C88 119.7(3) . . ?
C2 C3 C4 122.6(4) . . ?
C5 C4 C3 116.8(4) . . ?
C5 C4 C7 121.0(4) . . ?
C3 C4 C7 122.2(4) . . ?
C6 C5 C4 122.7(4) . . ?
C5 C6 C1 117.8(3) . . ?
C5 C6 C11 118.6(3) . . ?
C1 C6 C11 123.5(3) . . ?
C10A C7 C8 132.0(12) . . ?
C10A C7 C9 68.3(11) . . ?
C8 C7 C9 117.4(12) . . ?
C10A C7 C8A 112.4(11) . . ?
C8 C7 C8A 23.0(11) . . ?
C9 C7 C8A 126.9(14) . . ?
C10A C7 C4 109.8(7) . . ?
C8 C7 C4 109.5(9) . . ?
C9 C7 C4 114.1(7) . . ?
C8A C7 C4 114.5(11) . . ?
C10A C7 C10 38.5(8) . . ?
C8 C7 C10 104.3(9) . . ?
C9 C7 C10 104.9(11) . . ?
C8A C7 C10 81.3(10) . . ?
C4 C7 C10 105.4(6) . . ?
C10A C7 C9A 108.4(9) . . ?
C8 C7 C9A 86.2(11) . . ?
C9 C7 C9A 40.5(10) . . ?
C8A C7 C9A 105.6(10) . . ?
C4 C7 C9A 105.7(7) . . ?
C10 C7 C9A 141.5(9) . . ?
C6 C11 C13 116.0(3) . . ?
O2 C12 C13 119.3(3) . . ?
O2 C12 C17 118.9(3) . . ?
C13 C12 C17 121.7(3) . . ?
C12 C13 C14 118.2(3) . . ?
C12 C13 C11 120.1(3) . . ?
C14 C13 C11 121.7(3) . . ?
C15 C14 C13 121.6(4) . . ?
C16 C15 C14 118.0(3) . . ?
C16 C15 C18 120.0(3) . . ?
C14 C15 C18 122.0(4) . . ?
C15 C16 C17 123.0(3) . . ?
C16 C17 C12 117.4(3) . . ?
C16 C17 C22 122.0(3) . . ?
C12 C17 C22 120.5(3) . . ?
C21 C18 C19 108.5(4) . . ?
C21 C18 C20 109.7(4) . . ?
C19 C18 C20 107.9(4) . . ?
C21 C18 C15 110.0(4) . . ?
C19 C18 C15 112.3(3) . . ?
C20 C18 C15 108.5(4) . . ?
C17 C22 C24 111.2(3) . . ?
O3 C23 C28 119.6(3) . . ?
O3 C23 C24 119.6(3) . . ?
C28 C23 C24 120.7(3) . . ?
C25 C24 C23 118.3(4) . . ?
C25 C24 C22 120.5(3) . . ?
C23 C24 C22 121.0(3) . . ?
C26 C25 C24 122.6(4) . . ?
C25 C26 C27 117.4(3) . . ?
C25 C26 C29 120.8(4) . . ?
C27 C26 C29 121.8(4) . . ?
C28 C27 C26 122.2(4) . . ?
C27 C28 C23 118.7(3) . . ?
C27 C28 C33 119.3(4) . . ?
C23 C28 C33 121.7(3) . . ?
C30 C29 C31 110.4(5) . . ?
C30 C29 C26 110.3(4) . . ?
C31 C29 C26 112.8(4) . . ?
C30 C29 C32 108.2(5) . . ?
C31 C29 C32 107.7(5) . . ?
C26 C29 C32 107.3(4) . . ?
C35 C33 C28 117.5(3) . . ?
O4 C34 C39 119.8(3) . . ?
O4 C34 C35 120.5(3) . . ?
C39 C34 C35 119.7(3) . . ?
C36 C35 C34 118.7(4) . . ?
C36 C35 C33 120.1(3) . . ?
C34 C35 C33 121.2(3) . . ?
C35 C36 C37 122.4(4) . . ?
C38 C37 C36 116.9(4) . . ?
C38 C37 C40 120.3(4) . . ?
C36 C37 C40 122.8(4) . . ?
C39 C38 C37 122.6(4) . . ?
C38 C39 C34 119.5(4) . . ?
C38 C39 C44 120.7(4) . . ?
C34 C39 C44 119.6(3) . . ?
C43 C40 C37 113.9(4) . . ?
C43 C40 C41 109.6(6) . . ?
C37 C40 C41 109.0(5) . . ?
C43 C40 C42 108.2(5) . . ?
C37 C40 C42 110.3(5) . . ?
C41 C40 C42 105.5(7) . . ?
C39 C44 C46 110.9(3) . . ?
C50 C45 C46 122.6(4) . . ?
C50 C45 O5 119.6(3) . . ?
C46 C45 O5 117.7(3) . . ?
C45 C46 C47 117.2(4) . . ?
C45 C46 C44 122.6(3) . . ?
C47 C46 C44 120.2(3) . . ?
C48 C47 C46 122.9(4) . . ?
C49 C48 C47 116.9(4) . . ?
C49 C48 C51 122.3(4) . . ?
C47 C48 C51 120.8(4) . . ?
C48 C49 C50 122.8(4) . . ?
C45 C50 C49 117.5(4) . . ?
C45 C50 C55 123.8(3) . . ?
C49 C50 C55 118.7(3) . . ?
C52A C51 C54 130.8(13) . . ?
C52A C51 C52 39.5(15) . . ?
C54 C51 C52 113.2(7) . . ?
C52A C51 C53A 116.8(18) . . ?
C54 C51 C53A 50.4(14) . . ?
C52 C51 C53A 139.4(13) . . ?
C52A C51 C48 115.7(13) . . ?
C54 C51 C48 112.7(5) . . ?
C52 C51 C48 110.4(5) . . ?
C53A C51 C48 110.1(13) . . ?
C52A C51 C53 68.4(17) . . ?
C54 C51 C53 105.5(6) . . ?
C52 C51 C53 107.3(7) . . ?
C53A C51 C53 57.9(14) . . ?
C48 C51 C53 107.3(5) . . ?
C52A C51 C54A 107.0(18) . . ?
C54 C51 C54A 51.3(13) . . ?
C52 C51 C54A 70.6(14) . . ?
C53A C51 C54A 101.4(17) . . ?
C48 C51 C54A 103.8(11) . . ?
C53 C51 C54A 147.1(11) . . ?
C50 C55 C57 117.2(3) . . ?
O6 C56 C57 118.9(3) . . ?
O6 C56 C61 119.1(3) . . ?
C57 C56 C61 122.0(3) . . ?
C56 C57 C58 117.7(3) . . ?
C56 C57 C55 120.7(3) . . ?
C58 C57 C55 121.6(3) . . ?
C59 C58 C57 122.4(3) . . ?
C58 C59 C60 117.9(4) . . ?
C58 C59 C62 122.5(3) . . ?
C60 C59 C62 119.6(4) . . ?
C59 C60 C61 122.1(4) . . ?
C56 C61 C60 117.8(3) . . ?
C56 C61 C66 120.9(3) . . ?
C60 C61 C66 121.1(3) . . ?
C65 C62 C64 108.2(4) . . ?
C65 C62 C63 107.7(4) . . ?
C64 C62 C63 108.6(4) . . ?
C65 C62 C59 110.3(3) . . ?
C64 C62 C59 112.7(4) . . ?
C63 C62 C59 109.1(4) . . ?
C61 C66 C68 110.9(3) . . ?
O7 C67 C68 120.5(3) . . ?
O7 C67 C72 119.2(3) . . ?
C68 C67 C72 120.3(3) . . ?
C69 C68 C67 119.4(3) . . ?
C69 C68 C66 119.8(3) . . ?
C67 C68 C66 120.6(3) . . ?
C68 C69 C70 122.0(4) . . ?
C71 C70 C69 116.8(4) . . ?
C71 C70 C73 122.8(4) . . ?
C69 C70 C73 120.3(4) . . ?
C72 C71 C70 123.6(4) . . ?
C71 C72 C67 117.6(4) . . ?
C71 C72 C77 121.3(3) . . ?
C67 C72 C77 120.8(3) . . ?
C75 C73 C76 109.7(4) . . ?
C75 C73 C70 108.4(4) . . ?
C76 C73 C70 110.3(4) . . ?
C75 C73 C74 108.3(4) . . ?
C76 C73 C74 108.5(5) . . ?
C70 C73 C74 111.6(4) . . ?
C72 C77 C79 116.5(3) . . ?
O8 C78 C83 120.2(3) . . ?
O8 C78 C79 118.5(3) . . ?
C83 C78 C79 121.3(3) . . ?
C80 C79 C78 118.0(4) . . ?
C80 C79 C77 119.3(3) . . ?
C78 C79 C77 122.6(3) . . ?
C81 C80 C79 122.2(3) . . ?
C80 C81 C82 117.7(3) . . ?
C80 C81 C84 119.7(3) . . ?
C82 C81 C84 122.6(4) . . ?
C83 C82 C81 122.0(4) . . ?
C78 C83 C82 118.7(3) . . ?
C78 C83 C88 120.5(3) . . ?
C82 C83 C88 120.5(3) . . ?
C87 C84 C87A 54.7(8) . . ?
C87 C84 C85A 131.4(8) . . ?
C87A C84 C85A 109.5(11) . . ?
C87 C84 C86 108.8(5) . . ?
C87A C84 C86 142.0(7) . . ?
C85A C84 C86 52.2(11) . . ?
C87 C84 C85 109.2(5) . . ?
C87A C84 C85 58.7(8) . . ?
C85A C84 C85 56.8(11) . . ?
C86 C84 C85 108.2(5) . . ?
C87 C84 C81 112.7(4) . . ?
C87A C84 C81 108.5(7) . . ?
C85A C84 C81 115.9(8) . . ?
C86 C84 C81 109.5(4) . . ?
C85 C84 C81 108.5(4) . . ?
C87 C84 C86A 51.5(9) . . ?
C87A C84 C86A 105.0(11) . . ?
C85A C84 C86A 108.2(13) . . ?
C86 C84 C86A 61.7(9) . . ?
C85 C84 C86A 142.1(8) . . ?
C81 C84 C86A 109.3(8) . . ?
C83 C88 C2 110.5(3) . . ?
C89 N1 Mo1 179.0(3) . . ?
N1 C89 C90 118.6(3) . . ?
N1 C89 C94 120.7(3) . . ?
C90 C89 C94 120.7(4) . . ?
C91 C90 C89 119.5(4) . . ?
C90 C91 C92 120.7(4) . . ?
C93 C92 C91 119.4(4) . . ?
C94 C93 C92 122.4(4) . . ?
C93 C94 C89 117.3(4) . . ?
C93 C94 C95 120.6(4) . . ?
C89 C94 C95 122.2(4) . . ?
C94 C95 C96 113.4(3) . . ?
C97 C96 C95 110.7(3) . . ?
C98 C97 C102 119.3(4) . . ?
C98 C97 C96 121.3(4) . . ?
C102 C97 C96 119.2(4) . . ?
C97 C98 C99 121.0(5) . . ?
C100 C99 C98 119.8(5) . . ?
C99 C100 C101 120.4(5) . . ?
C100 C101 C102 120.2(4) . . ?
C101 C102 C97 119.2(5) . . ?
C101 C102 N2 122.6(4) . . ?
C97 C102 N2 118.0(4) . . ?
C103 N2 C102 124.2(4) . . ?
N2 C103 C104 121.7(4) . . ?
C109 C104 C105 118.7(5) . . ?
C109 C104 C103 120.5(4) . . ?
C105 C104 C103 120.8(4) . . ?
O9 C105 C106 119.4(5) . . ?
O9 C105 C104 119.8(5) . . ?
C106 C105 C104 120.8(5) . . ?
C107 C106 C105 117.0(5) . . ?
C107 C106 C110 122.3(5) . . ?
C105 C106 C110 120.7(5) . . ?
C106 C107 C108 125.5(5) . . ?
C109 C108 C107 116.1(5) . . ?
C109 C108 C114 123.9(5) . . ?
C107 C108 C114 120.0(5) . . ?
C108 C109 C104 121.9(5) . . ?
C112 C110 C111 107.3(6) . . ?
C112 C110 C113 110.6(6) . . ?
C111 C110 C113 106.4(6) . . ?
C112 C110 C106 110.5(6) . . ?
C111 C110 C106 111.2(6) . . ?
C113 C110 C106 110.7(5) . . ?
C116 C114 C117 107.3(5) . . ?
C116 C114 C108 112.0(5) . . ?
C117 C114 C108 111.3(5) . . ?
C116 C114 C115 109.0(6) . . ?
C117 C114 C115 108.3(5) . . ?
C108 C114 C115 108.8(5) . . ?
C118 N3 Mo2 176.5(2) . . ?
C119 C118 N3 119.7(4) . . ?
C119 C118 C123 121.2(4) . . ?
N3 C118 C123 119.2(4) . . ?
C120 C119 C118 120.0(4) . . ?
C119 C120 C121 120.0(5) . . ?
C120 C121 C122 120.4(5) . . ?
C121 C122 C123 122.0(5) . . ?
C122 C123 C118 116.4(4) . . ?
C122 C123 C124 121.7(4) . . ?
C118 C123 C124 121.9(4) . . ?
C123 C124 C125 116.8(3) . . ?
C126 C125 C124 109.3(3) . . ?
C127 C126 C131 118.6(5) . . ?
C127 C126 C125 120.2(4) . . ?
C131 C126 C125 121.0(4) . . ?
C128 C127 C126 121.0(5) . . ?
C129 C128 C127 120.1(5) . . ?
C128 C129 C130 120.1(6) . . ?
C129 C130 C131 119.7(6) . . ?
C126 C131 C130 120.3(5) . . ?
C126 C131 N4 117.7(5) . . ?
C130 C131 N4 121.9(5) . . ?
C132 N4 C131 120.3(4) . . ?
N4 C132 C133 122.8(4) . . ?
C138 C133 C134 119.7(4) . . ?
C138 C133 C132 118.5(4) . . ?
C134 C133 C132 121.8(4) . . ?
O10 C134 C133 119.6(4) . . ?
O10 C134 C135 119.2(5) . . ?
C133 C134 C135 121.2(4) . . ?
C136 C135 C134 116.4(5) . . ?
C136 C135 C139 122.1(5) . . ?
C134 C135 C139 121.5(5) . . ?
C135 C136 C137 125.3(5) . . ?
C136 C137 C138 116.6(5) . . ?
C136 C137 C143 120.9(5) . . ?
C138 C137 C143 122.6(5) . . ?
C137 C138 C133 120.9(5) . . ?
C141 C139 C140 109.2(6) . . ?
C141 C139 C135 109.8(5) . . ?
C140 C139 C135 110.5(5) . . ?
C141 C139 C142 111.5(6) . . ?
C140 C139 C142 107.0(6) . . ?
C135 C139 C142 108.7(5) . . ?
C144 C143 C146 113.7(8) . . ?
C144 C143 C137 113.4(5) . . ?
C146 C143 C137 110.6(5) . . ?
C144 C143 C145 104.7(7) . . ?
C146 C143 C145 106.2(6) . . ?
C137 C143 C145 107.5(6) . . ?
N5 C147 C148 176.2(14) . . ?
N6 C149 C150 178.9(6) . . ?
N7 C151 C152 178.8(6) . . ?
N8 C153 C154 165(4) . . ?
N9 C155 C156 172(2) . . ?
N10 C157 C158 178(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
Mo1 N1 1.723(3) . ?
Mo1 O2 1.919(2) . ?
Mo1 O4 1.931(3) . ?
Mo1 O3 1.931(2) . ?
Mo1 O1 2.065(2) . ?
Mo1 O5 2.243(2) . ?
Mo2 N3 1.722(3) . ?
Mo2 O6 1.916(2) . ?
Mo2 O7 1.937(2) . ?
Mo2 O8 1.948(2) . ?
Mo2 O5 2.045(2) . ?
Mo2 O1 2.241(2) . ?
O1 C1 1.407(4) . ?
O2 C12 1.366(4) . ?
O3 C23 1.368(4) . ?
O4 C34 1.356(4) . ?
O5 C45 1.408(4) . ?
O6 C56 1.364(4) . ?
O7 C67 1.365(4) . ?
O8 C78 1.376(4) . ?
C1 C2 1.385(5) . ?
C1 C6 1.389(5) . ?
C2 C3 1.387(5) . ?
C2 C88 1.518(5) . ?
C3 C4 1.397(6) . ?
C4 C5 1.393(5) . ?
C4 C7 1.534(6) . ?
C5 C6 1.386(5) . ?
C6 C11 1.517(5) . ?
C7 C10A 1.495(12) . ?
C7 C8 1.507(12) . ?
C7 C9 1.514(11) . ?
C7 C8A 1.517(13) . ?
C7 C10 1.571(12) . ?
C7 C9A 1.594(11) . ?
C11 C13 1.531(5) . ?
C12 C13 1.396(5) . ?
C12 C17 1.399(5) . ?
C13 C14 1.400(5) . ?
C14 C15 1.397(5) . ?
C15 C16 1.379(5) . ?
C15 C18 1.541(5) . ?
C17 C16 1.399(5) . ?
C17 C22 1.515(5) . ?
C18 C21 1.521(6) . ?
C18 C19 1.522(6) . ?
C18 C20 1.529(6) . ?
C22 C24 1.519(5) . ?
C23 C28 1.395(5) . ?
C23 C24 1.399(5) . ?
C24 C25 1.392(5) . ?
C25 C26 1.387(6) . ?
C26 C27 1.394(5) . ?
C26 C29 1.537(5) . ?
C27 C28 1.392(5) . ?
C28 C33 1.518(5) . ?
C29 C30 1.505(7) . ?
C29 C31 1.522(7) . ?
C29 C32 1.539(7) . ?
C33 C35 1.507(5) . ?
C34 C39 1.396(5) . ?
C34 C35 1.401(5) . ?
C35 C36 1.394(5) . ?
C36 C37 1.396(6) . ?
C37 C38 1.389(6) . ?
C37 C40 1.512(6) . ?
C38 C39 1.380(5) . ?
C39 C44 1.508(5) . ?
C40 C43 1.499(7) . ?
C40 C41 1.528(9) . ?
C40 C42 1.529(9) . ?
C44 C46 1.516(5) . ?
C45 C50 1.383(5) . ?
C45 C46 1.390(5) . ?
C46 C47 1.393(5) . ?
C47 C48 1.391(6) . ?
C48 C49 1.388(6) . ?
C48 C51 1.534(6) . ?
C49 C50 1.395(5) . ?
C50 C55 1.509(5) . ?
C51 C52A 1.469(17) . ?
C51 C54 1.498(9) . ?
C51 C52 1.500(8) . ?
C51 C53A 1.534(17) . ?
C51 C53 1.568(10) . ?
C51 C54A 1.592(18) . ?
C55 C57 1.521(5) . ?
C56 C57 1.394(5) . ?
C56 C61 1.394(5) . ?
C57 C58 1.395(5) . ?
C58 C59 1.388(5) . ?
C59 C60 1.390(5) . ?
C59 C62 1.540(5) . ?
C60 C61 1.398(5) . ?
C61 C66 1.517(5) . ?
C62 C65 1.524(6) . ?
C62 C64 1.526(6) . ?
C62 C63 1.530(7) . ?
C66 C68 1.524(5) . ?
C67 C68 1.389(5) . ?
C67 C72 1.417(5) . ?
C68 C69 1.386(5) . ?
C69 C70 1.399(5) . ?
C70 C71 1.388(6) . ?
C70 C73 1.534(6) . ?
C71 C72 1.382(5) . ?
C72 C77 1.498(5) . ?
C73 C75 1.529(7) . ?
C73 C76 1.532(7) . ?
C73 C74 1.546(7) . ?
C77 C79 1.500(5) . ?
C78 C83 1.385(5) . ?
C78 C79 1.404(5) . ?
C79 C80 1.398(5) . ?
C80 C81 1.390(5) . ?
C81 C82 1.395(5) . ?
C81 C84 1.539(5) . ?
C82 C83 1.394(5) . ?
C83 C88 1.513(5) . ?
C84 C87 1.499(7) . ?
C84 C87A 1.507(14) . ?
C84 C85A 1.513(14) . ?
C84 C86 1.523(7) . ?
C84 C85 1.537(7) . ?
C84 C86A 1.576(15) . ?
N1 C89 1.393(5) . ?
C89 C90 1.401(5) . ?
C89 C94 1.414(5) . ?
C90 C91 1.366(6) . ?
C91 C92 1.383(7) . ?
C92 C93 1.381(7) . ?
C93 C94 1.373(6) . ?
C94 C95 1.503(5) . ?
C95 C96 1.539(6) . ?
C96 C97 1.509(6) . ?
C97 C98 1.364(6) . ?
C97 C102 1.407(6) . ?
C98 C99 1.392(7) . ?
C99 C100 1.367(7) . ?
C100 C101 1.379(7) . ?
C101 C102 1.393(6) . ?
C102 N2 1.409(6) . ?
N2 C103 1.299(5) . ?
C103 C104 1.427(6) . ?
C104 C109 1.406(6) . ?
C104 C105 1.425(6) . ?
C105 O9 1.351(6) . ?
C105 C106 1.392(7) . ?
C106 C107 1.366(7) . ?
C106 C110 1.537(7) . ?
C107 C108 1.410(7) . ?
C108 C109 1.377(7) . ?
C108 C114 1.530(7) . ?
C110 C112 1.518(10) . ?
C110 C111 1.533(9) . ?
C110 C113 1.537(9) . ?
C114 C116 1.518(8) . ?
C114 C117 1.523(7) . ?
C114 C115 1.544(8) . ?
N3 C118 1.398(5) . ?
C118 C119 1.388(6) . ?
C118 C123 1.422(6) . ?
C119 C120 1.372(6) . ?
C120 C121 1.377(7) . ?
C121 C122 1.377(7) . ?
C122 C123 1.390(6) . ?
C123 C124 1.472(6) . ?
C124 C125 1.548(5) . ?
C125 C126 1.502(7) . ?
C126 C127 1.386(6) . ?
C126 C131 1.387(6) . ?
C127 C128 1.375(8) . ?
C128 C129 1.374(8) . ?
C129 C130 1.382(8) . ?
C130 C131 1.392(7) . ?
C131 N4 1.407(6) . ?
N4 C132 1.283(5) . ?
C132 C133 1.446(6) . ?
C133 C138 1.394(6) . ?
C133 C134 1.399(6) . ?
C134 O10 1.359(5) . ?
C134 C135 1.399(7) . ?
C135 C136 1.375(7) . ?
C135 C139 1.546(8) . ?
C136 C137 1.394(7) . ?
C137 C138 1.394(7) . ?
C137 C143 1.534(7) . ?
C139 C141 1.525(9) . ?
C139 C140 1.539(9) . ?
C139 C142 1.558(9) . ?
C143 C144 1.454(9) . ?
C143 C146 1.475(8) . ?
C143 C145 1.568(10) . ?
N5 C147 1.115(10) . ?
C147 C148 1.377(9) . ?
N6 C149 1.116(6) . ?
C149 C150 1.445(7) . ?
N7 C151 1.119(5) . ?
C151 C152 1.440(6) . ?
N8 C153 1.104(14) . ?
C153 C154 1.401(13) . ?
N9 C155 1.104(13) . ?
C155 C156 1.408(12) . ?
N10 C157 1.081(11) . ?
C157 C158 1.405(13) . ?
