#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:31:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178815 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/69/4106993.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_4106993
loop_
_publ_author_name
'Alison R. Fout'
'Qinliang Zhao'
'Dianne J. Xiao'
'Theodore A. Betley'
_publ_contact_author_address
;
Department of Chemistry and Chemical Biology 
Harvard University
12 Oxford St
Cambridge, MA 02138 (USA)
;
_publ_contact_author_email       contact-betley@chemistry.harvard.edu
_publ_contact_author_name        'Prof. Theodore Betley'
_publ_section_title
;
 Oxidative Atom-Transfer to a Trimanganese Complex To Form Mn6(μ6-E) (E =
 O, N) Clusters Featuring Interstitial Oxide and Nitride Functionalities
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16750
_journal_page_last               16753
_journal_paper_doi               10.1021/ja2066384
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C114 H156 Mn6 N15'
_chemical_formula_weight         2066.18
_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                95.488(2)
_cell_angle_beta                 103.923(2)
_cell_angle_gamma                116.907(2)
_cell_formula_units_Z            1
_cell_length_a                   14.0111(16)
_cell_length_b                   14.0448(16)
_cell_length_c                   15.648(3)
_cell_measurement_reflns_used    3341
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.341
_cell_measurement_theta_min      2.798
_cell_volume                     2589.8(7)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21928
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.9274
_exptl_absorpt_correction_T_min  0.8376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       plate
_exptl_crystal_F_000             1095
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.088
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9075
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0516P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                6089
_reflns_number_total             9075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2066384_si_003_5.cif
_cod_data_source_block           data
_cod_original_cell_volume        2589.7(6)
_cod_database_code               4106993
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
Mn1 Mn -0.15373(4) -0.01485(4) 0.41564(4) 0.01866(14) Uani 1 1 d . . .
Mn2 Mn 0.09504(4) 0.10379(4) 0.42340(4) 0.01924(14) Uani 1 1 d . . .
Mn3 Mn 0.02756(4) 0.14522(4) 0.58593(4) 0.01890(14) Uani 1 1 d . . .
N1 N -0.0628(2) 0.0902(2) 0.33471(19) 0.0203(7) Uani 1 1 d . . .
N2 N 0.1893(2) 0.1664(2) 0.67700(19) 0.0198(7) Uani 1 1 d . . .
N3 N -0.0694(2) 0.0447(2) 0.66560(19) 0.0188(6) Uani 1 1 d . . .
N4 N 0.0921(3) 0.2423(2) 0.4909(2) 0.0207(7) Uani 1 1 d . . .
N5 N 0.2549(2) 0.1444(2) 0.52864(19) 0.0200(7) Uani 1 1 d . . .
H5 H 0.3019 0.1281 0.5047 0.024 Uiso 1 1 calc R . .
N6 N -0.1406(2) 0.1142(2) 0.5199(2) 0.0203(7) Uani 1 1 d . . .
N7 N 0.0000 0.0000 0.5000 0.01866(14) Uani 1 2 d S . .
C1 C 0.1361(3) 0.0902(3) 0.8948(2) 0.0247(8) Uani 1 1 d . . .
H1A H 0.0791 0.0306 0.9125 0.037 Uiso 1 1 calc R . .
H1B H 0.1414 0.1600 0.9191 0.037 Uiso 1 1 calc R . .
H1C H 0.2095 0.0942 0.9191 0.037 Uiso 1 1 calc R . .
C2 C 0.1019(3) 0.0676(3) 0.7903(2) 0.0223(8) Uani 1 1 d . . .
C3 C 0.1160(3) -0.0323(3) 0.7617(2) 0.0211(8) Uani 1 1 d . . .
H3A H 0.1979 -0.0072 0.7781 0.025 Uiso 1 1 calc R . .
H3B H 0.0849 -0.0858 0.7979 0.025 Uiso 1 1 calc R . .
C4 C 0.1832(3) 0.1726(3) 0.7694(2) 0.0214(8) Uani 1 1 d . . .
H4A H 0.1622 0.2294 0.7833 0.026 Uiso 1 1 calc R . .
H4B H 0.2599 0.1985 0.8114 0.026 Uiso 1 1 calc R . .
C5 C -0.0220(3) 0.0411(3) 0.7596(2) 0.0221(8) Uani 1 1 d . . .
H5A H -0.0690 -0.0334 0.7673 0.026 Uiso 1 1 calc R . .
H5B H -0.0296 0.0934 0.8009 0.026 Uiso 1 1 calc R . .
C6 C -0.0578(3) 0.1939(3) 0.3507(2) 0.0215(8) Uani 1 1 d . . .
C7 C -0.1214(3) 0.2263(3) 0.2902(2) 0.0238(8) Uani 1 1 d . . .
H7 H -0.1753 0.1753 0.2353 0.029 Uiso 1 1 calc R . .
C8 C -0.1083(3) 0.3315(3) 0.3077(3) 0.0281(9) Uani 1 1 d . . .
H8 H -0.1520 0.3517 0.2647 0.034 Uiso 1 1 calc R . .
C9 C -0.0319(3) 0.4062(3) 0.3878(3) 0.0263(9) Uani 1 1 d . . .
H9 H -0.0231 0.4777 0.4007 0.032 Uiso 1 1 calc R . .
C10 C 0.0319(3) 0.3757(3) 0.4491(2) 0.0225(8) Uani 1 1 d . . .
H10 H 0.0837 0.4274 0.5044 0.027 Uiso 1 1 calc R . .
C11 C 0.0234(3) 0.2734(3) 0.4331(2) 0.0207(8) Uani 1 1 d . . .
C12 C 0.2822(3) 0.2590(3) 0.6677(2) 0.0189(8) Uani 1 1 d . . .
C13 C 0.3449(3) 0.3608(3) 0.7315(2) 0.0218(8) Uani 1 1 d . . .
H13 H 0.3270 0.3689 0.7856 0.026 Uiso 1 1 calc R . .
C14 C 0.4326(3) 0.4497(3) 0.7163(3) 0.0245(9) Uani 1 1 d . . .
H14 H 0.4731 0.5181 0.7597 0.029 Uiso 1 1 calc R . .
C15 C 0.4614(3) 0.4396(3) 0.6393(3) 0.0246(9) Uani 1 1 d . . .
H15 H 0.5202 0.5009 0.6285 0.030 Uiso 1 1 calc R . .
C16 C 0.4027(3) 0.3377(3) 0.5772(3) 0.0232(8) Uani 1 1 d . . .
H16 H 0.4241 0.3299 0.5249 0.028 Uiso 1 1 calc R . .
C17 C 0.3137(3) 0.2470(3) 0.5899(2) 0.0196(8) Uani 1 1 d . . .
C18 C -0.1751(3) 0.0394(3) 0.6484(2) 0.0200(8) Uani 1 1 d . . .
C19 C -0.2465(3) 0.0014(3) 0.7013(2) 0.0229(8) Uani 1 1 d . . .
H19 H -0.2222 -0.0205 0.7541 0.028 Uiso 1 1 calc R . .
C20 C -0.3524(3) -0.0049(3) 0.6783(3) 0.0267(9) Uani 1 1 d . . .
H20 H -0.4000 -0.0330 0.7143 0.032 Uiso 1 1 calc R . .
C21 C -0.3878(3) 0.0295(3) 0.6034(2) 0.0246(9) Uani 1 1 d . . .
H21 H -0.4597 0.0251 0.5873 0.030 Uiso 1 1 calc R . .
C22 C -0.3171(3) 0.0705(3) 0.5520(2) 0.0236(8) Uani 1 1 d . . .
H22 H -0.3416 0.0956 0.5014 0.028 Uiso 1 1 calc R . .
C23 C -0.2123(3) 0.0766(2) 0.5711(2) 0.0190(8) Uani 1 1 d . . .
N8 N 0.2863(2) 0.6506(2) 0.2518(2) 0.0229(7) Uani 1 1 d . . .
C24 C 0.2420(3) 0.5740(3) 0.1597(2) 0.0250(9) Uani 1 1 d . . .
H24A H 0.2301 0.6136 0.1128 0.030 Uiso 1 1 calc R . .
H24B H 0.1674 0.5112 0.1535 0.030 Uiso 1 1 calc R . .
C25 C 0.3169(3) 0.5288(3) 0.1402(3) 0.0267(9) Uani 1 1 d . . .
H25A H 0.3945 0.5902 0.1529 0.032 Uiso 1 1 calc R . .
H25B H 0.3203 0.4794 0.1805 0.032 Uiso 1 1 calc R . .
C26 C 0.2713(3) 0.4661(3) 0.0424(3) 0.0291(9) Uani 1 1 d . . .
H26A H 0.2636 0.5146 0.0024 0.035 Uiso 1 1 calc R . .
H26B H 0.1952 0.4027 0.0309 0.035 Uiso 1 1 calc R . .
C27 C 0.3474(3) 0.4248(3) 0.0187(3) 0.0339(10) Uani 1 1 d . . .
H27A H 0.3491 0.3711 0.0537 0.051 Uiso 1 1 calc R . .
H27B H 0.4240 0.4868 0.0333 0.051 Uiso 1 1 calc R . .
H27C H 0.3180 0.3901 -0.0462 0.051 Uiso 1 1 calc R . .
C28 C 0.2094(3) 0.7000(3) 0.2547(3) 0.0238(8) Uani 1 1 d . . .
H28A H 0.2396 0.7515 0.3145 0.029 Uiso 1 1 calc R . .
H28B H 0.2124 0.7432 0.2081 0.029 Uiso 1 1 calc R . .
C29 C 0.0863(3) 0.6165(3) 0.2393(3) 0.0266(9) Uani 1 1 d . . .
H29A H 0.0488 0.5784 0.1744 0.032 Uiso 1 1 calc R . .
H29B H 0.0827 0.5608 0.2746 0.032 Uiso 1 1 calc R . .
C30 C 0.0248(3) 0.6727(3) 0.2680(3) 0.0312(10) Uani 1 1 d . . .
H30A H 0.0592 0.7058 0.3340 0.037 Uiso 1 1 calc R . .
H30B H 0.0349 0.7329 0.2367 0.037 Uiso 1 1 calc R . .
C31 C -0.1000(3) 0.5952(3) 0.2471(3) 0.0334(10) Uani 1 1 d . . .
H31A H -0.1107 0.5327 0.2745 0.050 Uiso 1 1 calc R . .
H31B H -0.1362 0.5686 0.1813 0.050 Uiso 1 1 calc R . .
H31C H -0.1341 0.6340 0.2719 0.050 Uiso 1 1 calc R . .
C32 C 0.2875(3) 0.5858(3) 0.3239(2) 0.0256(9) Uani 1 1 d . . .
H32A H 0.2134 0.5177 0.3058 0.031 Uiso 1 1 calc R . .
H32B H 0.3455 0.5636 0.3252 0.031 Uiso 1 1 calc R . .
C33 C 0.3109(3) 0.6449(3) 0.4192(3) 0.0306(9) Uani 1 1 d . . .
H33A H 0.2478 0.6581 0.4214 0.037 Uiso 1 1 calc R . .
H33B H 0.3809 0.7170 0.4364 0.037 Uiso 1 1 calc R . .
C34 C 0.3240(3) 0.5757(3) 0.4852(3) 0.0322(9) Uani 1 1 d . . .
H34A H 0.2563 0.5018 0.4645 0.039 Uiso 1 1 calc R . .
H34B H 0.3902 0.5668 0.4852 0.039 Uiso 1 1 calc R . .
C35 C 0.3395(4) 0.6266(4) 0.5810(3) 0.0495(12) Uani 1 1 d . . .
H35A H 0.3493 0.5802 0.6213 0.074 Uiso 1 1 calc R . .
H35B H 0.2727 0.6327 0.5818 0.074 Uiso 1 1 calc R . .
H35C H 0.4064 0.6999 0.6017 0.074 Uiso 1 1 calc R . .
C36 C 0.4058(3) 0.7435(3) 0.2699(3) 0.0246(9) Uani 1 1 d . . .
H36A H 0.4274 0.7959 0.3273 0.029 Uiso 1 1 calc R . .
H36B H 0.4573 0.7124 0.2792 0.029 Uiso 1 1 calc R . .
C37 C 0.4252(3) 0.8072(3) 0.1969(3) 0.0276(9) Uani 1 1 d . . .
H37A H 0.3857 0.8507 0.1946 0.033 Uiso 1 1 calc R . .
H37B H 0.3937 0.7553 0.1371 0.033 Uiso 1 1 calc R . .
C38 C 0.5517(3) 0.8842(3) 0.2167(3) 0.0292(9) Uani 1 1 d . . .
H38A H 0.5904 0.8400 0.2212 0.035 Uiso 1 1 calc R . .
H38B H 0.5627 0.9184 0.1648 0.035 Uiso 1 1 calc R . .
C39 C 0.6074(3) 0.9747(3) 0.3027(3) 0.0298(9) Uani 1 1 d . . .
H39A H 0.6086 0.9424 0.3555 0.045 Uiso 1 1 calc R . .
H39B H 0.5647 1.0140 0.3021 0.045 Uiso 1 1 calc R . .
H39C H 0.6850 1.0262 0.3060 0.045 Uiso 1 1 calc R . .
C1S C 0.4613(4) 0.1459(4) 0.0323(3) 0.0461(12) Uani 1 1 d D . .
H1S H 0.4086 0.0862 -0.0181 0.055 Uiso 1 1 calc R . .
C2S C 0.5061(4) 0.1253(3) 0.1125(3) 0.0447(11) Uani 1 1 d D . .
H2S H 0.4844 0.0519 0.1173 0.054 Uiso 1 1 calc R . .
C3S C 0.5827(3) 0.2124(3) 0.1859(3) 0.0393(10) Uani 1 1 d D . .
H3S H 0.6144 0.1991 0.2412 0.047 Uiso 1 1 calc R . .
C4S C 0.6131(3) 0.3189(3) 0.1784(3) 0.0392(10) Uani 1 1 d D . .
H4S H 0.6651 0.3788 0.2288 0.047 Uiso 1 1 calc R . .
C5S C 0.5680(3) 0.3385(3) 0.0978(3) 0.0386(10) Uani 1 1 d D . .
H5S H 0.5893 0.4118 0.0930 0.046 Uiso 1 1 calc R . .
C6S C 0.4922(4) 0.2521(3) 0.0242(3) 0.0424(11) Uani 1 1 d D . .
H6S H 0.4616 0.2656 -0.0314 0.051 Uiso 1 1 calc R . .
C7S C 0.2447(15) 0.2950(17) 0.3233(6) 0.029(3) Uani 0.47(3) 1 d PGDU A 1
H7S H 0.2562 0.3207 0.3852 0.035 Uiso 0.47(3) 1 calc PR A 1
C8S C 0.1504(12) 0.2808(18) 0.2567(13) 0.033(4) Uani 0.47(3) 1 d PGDU A 1
H8S H 0.0973 0.2968 0.2731 0.040 Uiso 0.47(3) 1 calc PR A 1
C9S C 0.1337(11) 0.2431(14) 0.1660(10) 0.040(4) Uani 0.47(3) 1 d PGDU A 1
H9S H 0.0692 0.2334 0.1205 0.048 Uiso 0.47(3) 1 calc PR A 1
C10S C 0.2113(17) 0.2197(9) 0.1419(5) 0.038(4) Uani 0.47(3) 1 d PGDU A 1
H10B H 0.1999 0.1940 0.0799 0.046 Uiso 0.47(3) 1 calc PR A 1
C11S C 0.3057(13) 0.2339(7) 0.2085(12) 0.030(3) Uani 0.47(3) 1 d PGDU A 1
H11A H 0.3588 0.2179 0.1921 0.036 Uiso 0.47(3) 1 calc PR A 1
C12S C 0.3224(8) 0.2716(10) 0.2992(9) 0.027(3) Uani 0.47(3) 1 d PGDU A 1
H12A H 0.3869 0.2813 0.3447 0.032 Uiso 0.47(3) 1 calc PR A 1
C7D C 0.1692(14) 0.2912(17) 0.2790(8) 0.037(4) Uani 0.53(3) 1 d PGDU A 2
H7D H 0.1372 0.3144 0.3179 0.045 Uiso 0.53(3) 1 calc PR A 2
C8D C 0.1149(8) 0.2568(12) 0.1860(9) 0.033(3) Uani 0.53(3) 1 d PGDU A 2
H8D H 0.0458 0.2565 0.1612 0.040 Uiso 0.53(3) 1 calc PR A 2
C9D C 0.1617(13) 0.2228(7) 0.1291(5) 0.034(3) Uani 0.53(3) 1 d PGDU A 2
H9D H 0.1245 0.1993 0.0655 0.040 Uiso 0.53(3) 1 calc PR A 2
C10D C 0.2627(14) 0.2232(8) 0.1653(13) 0.039(4) Uani 0.53(3) 1 d PGDU A 2
H10A H 0.2947 0.2000 0.1264 0.046 Uiso 0.53(3) 1 calc PR A 2
C11D C 0.3170(7) 0.2576(11) 0.2583(15) 0.045(4) Uani 0.53(3) 1 d PGDU A 2
H11 H 0.3861 0.2579 0.2831 0.054 Uiso 0.53(3) 1 calc PR A 2
C12D C 0.2702(13) 0.2916(15) 0.3152(7) 0.042(4) Uani 0.53(3) 1 d PGDU A 2
H12 H 0.3073 0.3151 0.3788 0.050 Uiso 0.53(3) 1 calc PR A 2
H6 H -0.155(3) 0.158(3) 0.487(2) 0.030(11) Uiso 1 1 d . . .
H4 H 0.153(3) 0.302(3) 0.523(3) 0.037(12) Uiso 1 1 d . . .
C13S C 0.1431(16) 0.6753(12) -0.0499(10) 0.052(4) Uani 0.52(2) 1 d PGDU B 1
H13B H 0.1461 0.6177 -0.0842 0.062 Uiso 0.52(2) 1 calc PR B 1
C14S C 0.0596(12) 0.6507(4) -0.0090(11) 0.044(4) Uani 0.52(2) 1 d PGDU B 1
H14B H 0.0056 0.5763 -0.0153 0.052 Uiso 0.52(2) 1 calc PR B 1
C15S C 0.0552(7) 0.7350(12) 0.0411(7) 0.045(3) Uani 0.52(2) 1 d PGDU B 1
H15B H -0.0018 0.7182 0.0691 0.054 Uiso 0.52(2) 1 calc PR B 1
C16S C 0.1342(12) 0.8438(8) 0.0504(7) 0.047(4) Uani 0.52(2) 1 d PGDU B 1
H16B H 0.1312 0.9014 0.0846 0.056 Uiso 0.52(2) 1 calc PR B 1
C17S C 0.2177(10) 0.8684(7) 0.0095(9) 0.049(4) Uani 0.52(2) 1 d PGDU B 1
H17A H 0.2717 0.9428 0.0158 0.059 Uiso 0.52(2) 1 calc PR B 1
C18S C 0.2221(10) 0.7841(16) -0.0406(8) 0.048(4) Uani 0.52(2) 1 d PGDU B 1
H18A H 0.2792 0.8009 -0.0686 0.057 Uiso 0.52(2) 1 calc PR B 1
C13D C 0.2120(11) 0.7355(12) -0.0512(7) 0.036(3) Uani 0.48(2) 1 d PGDU B 2
H13A H 0.2515 0.7172 -0.0853 0.044 Uiso 0.48(2) 1 calc PR B 2
C14D C 0.1157(12) 0.6530(4) -0.0400(11) 0.035(4) Uani 0.48(2) 1 d PGDU B 2
H14A H 0.0894 0.5782 -0.0664 0.042 Uiso 0.48(2) 1 calc PR B 2
C15D C 0.0579(9) 0.6798(13) 0.0100(12) 0.045(4) Uani 0.48(2) 1 d PGDU B 2
H15A H -0.0079 0.6234 0.0176 0.054 Uiso 0.48(2) 1 calc PR B 2
C16D C 0.0964(16) 0.7892(17) 0.0487(8) 0.049(4) Uani 0.48(2) 1 d PGDU B 2
H16A H 0.0569 0.8075 0.0828 0.058 Uiso 0.48(2) 1 calc PR B 2
C17D C 0.1927(17) 0.8717(8) 0.0375(8) 0.054(5) Uani 0.48(2) 1 d PGDU B 2
H17 H 0.2190 0.9464 0.0639 0.065 Uiso 0.48(2) 1 calc PR B 2
C18D C 0.2505(10) 0.8449(8) -0.0124(9) 0.046(4) Uani 0.48(2) 1 d PGDU B 2
H18 H 0.3163 0.9013 -0.0201 0.056 Uiso 0.48(2) 1 calc PR B 2
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'
Mn Mn 0.3368 0.7283 '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
Mn2 Mn1 Mn2 90.51(2) 2_556 .
Mn2 Mn1 Mn3 59.295(18) 2_556 2_556
Mn3 Mn1 Mn2 61.71(2) . 2_556
Mn3 Mn1 Mn2 59.397(18) . .
Mn3 Mn1 Mn2 60.408(18) 2_556 .
Mn3 Mn1 Mn3 90.20(2) . 2_556
N1 Mn1 Mn2 46.33(7) . .
N1 Mn1 Mn2 136.84(7) . 2_556
N1 Mn1 Mn3 91.85(7) . 2_556
N1 Mn1 Mn3 89.66(7) . .
N1 Mn1 N2 91.65(10) . 2_556
N1 Mn1 N6 99.15(10) . .
N2 Mn1 Mn2 89.69(7) 2_556 2_556
N2 Mn1 Mn2 92.01(7) 2_556 .
N2 Mn1 Mn3 136.92(7) 2_556 .
N2 Mn1 Mn3 46.72(7) 2_556 2_556
N5 Mn1 Mn2 135.66(8) 2_556 .
N5 Mn1 Mn2 47.35(7) 2_556 2_556
N5 Mn1 Mn3 82.58(7) 2_556 2_556
N5 Mn1 Mn3 100.51(8) 2_556 .
N5 Mn1 N1 168.38(10) 2_556 .
N5 Mn1 N2 77.09(10) 2_556 2_556
N5 Mn1 N6 92.04(11) 2_556 .
N6 Mn1 Mn2 83.60(8) . 2_556
N6 Mn1 Mn2 96.65(8) . .
N6 Mn1 Mn3 45.57(8) . .
N6 Mn1 Mn3 133.79(8) . 2_556
N6 Mn1 N2 169.07(11) . 2_556
N7 Mn1 Mn2 44.747(16) . .
N7 Mn1 Mn2 45.761(14) . 2_556
N7 Mn1 Mn3 44.498(14) . 2_556
N7 Mn1 Mn3 45.699(14) . .
N7 Mn1 N1 91.08(7) . .
N7 Mn1 N2 91.22(7) . 2_556
N7 Mn1 N5 92.03(7) . 2_556
N7 Mn1 N6 90.26(8) . .
Mn1 Mn2 Mn1 89.49(2) 2_556 .
Mn1 Mn2 Mn3 58.933(17) 2_556 2_556
Mn1 Mn2 Mn3 59.743(16) . 2_556
Mn3 Mn2 Mn1 61.18(2) . 2_556
Mn3 Mn2 Mn1 59.198(17) . .
Mn3 Mn2 Mn3 89.69(2) . 2_556
N1 Mn2 Mn1 45.66(8) . .
N1 Mn2 Mn1 135.16(8) . 2_556
N1 Mn2 Mn3 90.82(7) . 2_556
N1 Mn2 Mn3 89.03(8) . .
N3 Mn2 Mn1 90.76(7) 2_556 .
N3 Mn2 Mn1 88.26(7) 2_556 2_556
N3 Mn2 Mn3 134.89(7) 2_556 .
N3 Mn2 Mn3 45.21(7) 2_556 2_556
N3 Mn2 N1 91.83(10) 2_556 .
N4 Mn2 Mn1 99.56(8) . 2_556
N4 Mn2 Mn1 82.28(8) . .
N4 Mn2 Mn3 46.66(8) . .
N4 Mn2 Mn3 134.24(8) . 2_556
N4 Mn2 N1 77.62(10) . .
N4 Mn2 N3 169.44(11) . 2_556
N4 Mn2 N5 91.45(11) . .
N4 Mn2 N7 91.17(8) . .
N5 Mn2 Mn1 45.46(7) . 2_556
N5 Mn2 Mn1 132.93(8) . .
N5 Mn2 Mn3 82.88(8) . .
N5 Mn2 Mn3 96.48(7) . 2_556
N5 Mn2 N1 169.05(10) . .
N5 Mn2 N3 99.10(10) . 2_556
N7 Mn2 Mn1 45.245(16) . 2_556
N7 Mn2 Mn1 44.248(14) . .
N7 Mn2 Mn3 45.572(15) . .
N7 Mn2 Mn3 44.118(14) . 2_556
N7 Mn2 N1 89.91(8) . .
N7 Mn2 N3 89.32(7) . 2_556
N7 Mn2 N5 89.67(8) . .
Mn1 Mn3 Mn1 89.80(2) . 2_556
Mn1 Mn3 Mn2 61.40(2) . .
Mn1 Mn3 Mn2 59.848(18) 2_556 2_556
Mn1 Mn3 Mn2 59.359(18) . 2_556
Mn2 Mn3 Mn1 59.523(17) . 2_556
Mn2 Mn3 Mn2 90.31(2) . 2_556
N2 Mn3 Mn1 136.36(7) . .
N2 Mn3 Mn1 46.56(7) . 2_556
N2 Mn3 Mn2 89.75(7) . .
N2 Mn3 Mn2 91.44(7) . 2_556
N3 Mn3 Mn1 91.42(7) . 2_556
N3 Mn3 Mn1 89.15(8) . .
N3 Mn3 Mn2 136.31(7) . .
N3 Mn3 Mn2 46.01(7) . 2_556
N3 Mn3 N2 91.74(10) . .
N4 Mn3 Mn1 97.01(7) . 2_556
N4 Mn3 Mn1 83.16(8) . .
N4 Mn3 Mn2 45.37(7) . .
N4 Mn3 Mn2 133.64(8) . 2_556
N4 Mn3 N2 99.68(11) . .
N4 Mn3 N3 168.55(11) . .
N6 Mn3 Mn1 47.74(7) . .
N6 Mn3 Mn1 135.43(7) . 2_556
N6 Mn3 Mn2 100.22(8) . .
N6 Mn3 Mn2 83.14(8) . 2_556
N6 Mn3 N2 168.64(11) . .
N6 Mn3 N3 77.30(11) . .
N6 Mn3 N4 91.25(11) . .
N6 Mn3 N7 92.20(7) . .
N7 Mn3 Mn1 45.498(14) . .
N7 Mn3 Mn1 44.304(14) . 2_556
N7 Mn3 Mn2 44.419(15) . 2_556
N7 Mn3 Mn2 45.890(14) . .
N7 Mn3 N2 90.86(7) . .
N7 Mn3 N3 90.42(7) . .
N7 Mn3 N4 90.22(8) . .
Mn1 N1 Mn2 88.00(10) . .
C3 N1 Mn1 109.4(2) 2_556 .
C3 N1 Mn2 124.0(2) 2_556 .
C6 N1 Mn1 111.1(2) . .
C6 N1 Mn2 109.2(2) . .
C6 N1 C3 112.4(3) . 2_556
Mn1 N2 Mn3 86.72(10) 2_556 .
C4 N2 Mn1 124.4(2) . 2_556
C4 N2 Mn3 107.8(2) . .
C12 N2 Mn1 109.8(2) . 2_556
C12 N2 Mn3 110.0(2) . .
C12 N2 C4 114.0(3) . .
Mn3 N3 Mn2 88.79(10) . 2_556
C5 N3 Mn2 106.39(19) . 2_556
C5 N3 Mn3 125.5(2) . .
C18 N3 Mn2 107.3(2) . 2_556
C18 N3 Mn3 111.3(2) . .
C18 N3 C5 113.0(3) . .
Mn2 N4 Mn3 87.96(10) . .
Mn2 N4 H4 123(2) . .
Mn3 N4 H4 106(3) . .
C11 N4 Mn2 112.4(2) . .
C11 N4 Mn3 119.5(2) . .
C11 N4 H4 107(3) . .
Mn1 N5 Mn2 87.19(10) 2_556 .
Mn1 N5 H5 112.4 2_556 .
Mn2 N5 H5 112.4 . .
C17 N5 Mn1 112.5(2) . 2_556
C17 N5 Mn2 117.8(2) . .
C17 N5 H5 112.4 . .
Mn1 N6 H6 103(2) . .
Mn3 N6 Mn1 86.69(10) . .
Mn3 N6 H6 123(2) . .
C23 N6 Mn1 115.7(2) . .
C23 N6 Mn3 113.6(2) . .
C23 N6 H6 112(2) . .
Mn1 N7 Mn1 180.0 . 2_556
Mn1 N7 Mn2 88.99(2) . 2_556
Mn1 N7 Mn2 91.01(2) 2_556 2_556
Mn1 N7 Mn2 91.01(2) . .
Mn1 N7 Mn2 88.99(2) 2_556 .
Mn1 N7 Mn3 91.20(2) . 2_556
Mn1 N7 Mn3 88.80(2) 2_556 2_556
Mn1 N7 Mn3 88.80(2) . .
Mn1 N7 Mn3 91.20(2) 2_556 .
Mn2 N7 Mn2 180.0 2_556 .
Mn3 N7 Mn2 91.46(2) 2_556 .
Mn3 N7 Mn2 88.54(2) . .
Mn3 N7 Mn2 88.54(2) 2_556 2_556
Mn3 N7 Mn2 91.46(2) . 2_556
Mn3 N7 Mn3 180.0 2_556 .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
C3 C2 C1 104.5(3) . .
C4 C2 C1 105.7(3) . .
C4 C2 C3 113.6(3) . .
C4 C2 C5 114.4(3) . .
C5 C2 C1 104.5(3) . .
C5 C2 C3 112.8(3) . .
N1 C3 C2 116.7(3) 2_556 .
N1 C3 H3A 108.1 2_556 .
N1 C3 H3B 108.1 2_556 .
C2 C3 H3A 108.1 . .
C2 C3 H3B 108.1 . .
H3A C3 H3B 107.3 . .
N2 C4 C2 117.6(3) . .
N2 C4 H4A 107.9 . .
N2 C4 H4B 107.9 . .
C2 C4 H4A 107.9 . .
C2 C4 H4B 107.9 . .
H4A C4 H4B 107.2 . .
N3 C5 C2 116.9(3) . .
N3 C5 H5A 108.1 . .
N3 C5 H5B 108.1 . .
C2 C5 H5A 108.1 . .
C2 C5 H5B 108.1 . .
H5A C5 H5B 107.3 . .
N1 C6 C11 117.7(3) . .
C7 C6 N1 124.7(3) . .
C7 C6 C11 117.5(3) . .
C6 C7 H7 119.0 . .
C8 C7 C6 122.0(3) . .
C8 C7 H7 119.0 . .
C7 C8 H8 120.1 . .
C9 C8 C7 119.8(3) . .
C9 C8 H8 120.1 . .
C8 C9 H9 120.4 . .
C8 C9 C10 119.2(3) . .
C10 C9 H9 120.4 . .
C9 C10 H10 118.7 . .
C11 C10 C9 122.6(3) . .
C11 C10 H10 118.7 . .
N4 C11 C6 117.1(3) . .
C10 C11 N4 124.1(3) . .
C10 C11 C6 118.7(3) . .
C13 C12 N2 124.0(3) . .
C13 C12 C17 118.7(3) . .
C17 C12 N2 117.3(3) . .
C12 C13 H13 119.5 . .
C14 C13 C12 120.9(3) . .
C14 C13 H13 119.5 . .
C13 C14 H14 119.6 . .
C15 C14 C13 120.7(3) . .
C15 C14 H14 119.6 . .
C14 C15 H15 120.5 . .
C14 C15 C16 118.9(3) . .
C16 C15 H15 120.5 . .
C15 C16 H16 119.0 . .
C17 C16 C15 121.9(3) . .
C17 C16 H16 119.0 . .
N5 C17 C12 118.7(3) . .
C16 C17 N5 122.5(3) . .
C16 C17 C12 118.8(3) . .
N3 C18 C23 117.4(3) . .
C19 C18 N3 124.9(3) . .
C19 C18 C23 117.7(3) . .
C18 C19 H19 119.1 . .
C20 C19 C18 121.7(3) . .
C20 C19 H19 119.1 . .
C19 C20 H20 120.0 . .
C21 C20 C19 120.0(4) . .
C21 C20 H20 120.0 . .
C20 C21 H21 120.4 . .
C20 C21 C22 119.1(3) . .
C22 C21 H21 120.4 . .
C21 C22 H22 118.5 . .
C21 C22 C23 123.0(3) . .
C23 C22 H22 118.5 . .
N6 C23 C18 116.9(3) . .
N6 C23 C22 124.7(3) . .
C22 C23 C18 118.4(3) . .
C24 N8 C28 108.7(3) . .
C24 N8 C32 108.8(3) . .
C24 N8 C36 111.4(3) . .
C32 N8 C28 110.8(3) . .
C32 N8 C36 108.5(3) . .
C36 N8 C28 108.7(2) . .
N8 C24 H24A 108.3 . .
N8 C24 H24B 108.3 . .
N8 C24 C25 115.8(3) . .
H24A C24 H24B 107.4 . .
C25 C24 H24A 108.3 . .
C25 C24 H24B 108.3 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 108.1 . .
C26 C25 C24 110.6(3) . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
C25 C26 H26A 109.1 . .
C25 C26 H26B 109.1 . .
C25 C26 C27 112.3(3) . .
H26A C26 H26B 107.9 . .
C27 C26 H26A 109.1 . .
C27 C26 H26B 109.1 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N8 C28 H28A 108.5 . .
N8 C28 H28B 108.5 . .
H28A C28 H28B 107.5 . .
C29 C28 N8 114.9(3) . .
C29 C28 H28A 108.5 . .
C29 C28 H28B 108.5 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 108.1 . .
C30 C29 C28 110.7(3) . .
C30 C29 H29A 109.5 . .
C30 C29 H29B 109.5 . .
C29 C30 H30A 109.0 . .
C29 C30 H30B 109.0 . .
H30A C30 H30B 107.8 . .
C31 C30 C29 112.9(3) . .
C31 C30 H30A 109.0 . .
C31 C30 H30B 109.0 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N8 C32 H32A 108.3 . .
N8 C32 H32B 108.3 . .
H32A C32 H32B 107.4 . .
C33 C32 N8 115.8(3) . .
C33 C32 H32A 108.3 . .
C33 C32 H32B 108.3 . .
C32 C33 H33A 109.7 . .
C32 C33 H33B 109.7 . .
C32 C33 C34 109.7(3) . .
H33A C33 H33B 108.2 . .
C34 C33 H33A 109.7 . .
C34 C33 H33B 109.7 . .
C33 C34 H34A 109.1 . .
C33 C34 H34B 109.1 . .
H34A C34 H34B 107.9 . .
C35 C34 C33 112.4(3) . .
C35 C34 H34A 109.1 . .
C35 C34 H34B 109.1 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N8 C36 H36A 108.2 . .
N8 C36 H36B 108.2 . .
H36A C36 H36B 107.4 . .
C37 C36 N8 116.2(3) . .
C37 C36 H36A 108.2 . .
C37 C36 H36B 108.2 . .
C36 C37 H37A 109.6 . .
C36 C37 H37B 109.6 . .
C36 C37 C38 110.2(3) . .
H37A C37 H37B 108.1 . .
C38 C37 H37A 109.6 . .
C38 C37 H37B 109.6 . .
C37 C38 H38A 108.6 . .
C37 C38 H38B 108.6 . .
H38A C38 H38B 107.6 . .
C39 C38 C37 114.5(3) . .
C39 C38 H38A 108.6 . .
C39 C38 H38B 108.6 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C2S C1S H1S 119.5 . .
C6S C1S H1S 119.5 . .
C6S C1S C2S 120.9(4) . .
C1S C2S H2S 120.3 . .
C1S C2S C3S 119.5(4) . .
C3S C2S H2S 120.3 . .
C2S C3S H3S 120.1 . .
C4S C3S C2S 119.8(4) . .
C4S C3S H3S 120.1 . .
C3S C4S H4S 119.9 . .
C5S C4S C3S 120.2(4) . .
C5S C4S H4S 119.9 . .
C4S C5S H5S 119.8 . .
C4S C5S C6S 120.3(4) . .
C6S C5S H5S 119.8 . .
C1S C6S H6S 120.3 . .
C5S C6S C1S 119.3(4) . .
C5S C6S H6S 120.3 . .
C8S C7S H7S 120.0 . .
C8S C7S C12S 120.0 . .
C12S C7S H7S 120.0 . .
C7S C8S H8S 120.0 . .
C9S C8S C7S 120.0 . .
C9S C8S H8S 120.0 . .
C8S C9S H9S 120.0 . .
C8S C9S C10S 120.0 . .
C10S C9S H9S 120.0 . .
C9S C10S H10B 120.0 . .
C11S C10S C9S 120.0 . .
C11S C10S H10B 120.0 . .
C10S C11S H11A 120.0 . .
C10S C11S C12S 120.0 . .
C12S C11S H11A 120.0 . .
C7S C12S H12A 120.0 . .
C11S C12S C7S 120.0 . .
C11S C12S H12A 120.0 . .
C8D C7D H7D 120.0 . .
C8D C7D C12D 120.0 . .
C12D C7D H7D 120.0 . .
C7D C8D H8D 120.0 . .
C7D C8D C9D 120.0 . .
C9D C8D H8D 120.0 . .
C8D C9D H9D 120.0 . .
C10D C9D C8D 120.0 . .
C10D C9D H9D 120.0 . .
C9D C10D H10A 120.0 . .
C9D C10D C11D 120.0 . .
C11D C10D H10A 120.0 . .
C10D C11D H11 120.0 . .
C12D C11D C10D 120.0 . .
C12D C11D H11 120.0 . .
C7D C12D H12 120.0 . .
C11D C12D C7D 120.0 . .
C11D C12D H12 120.0 . .
C14S C13S H13B 120.0 . .
C14S C13S C18S 120.0 . .
C18S C13S H13B 120.0 . .
C13S C14S H14B 120.0 . .
C15S C14S C13S 120.0 . .
C15S C14S H14B 120.0 . .
C14S C15S H15B 120.0 . .
C14S C15S C16S 120.0 . .
C16S C15S H15B 120.0 . .
C15S C16S H16B 120.0 . .
C15S C16S C17S 120.0 . .
C17S C16S H16B 120.0 . .
C16S C17S H17A 120.0 . .
C18S C17S C16S 120.0 . .
C18S C17S H17A 120.0 . .
C13S C18S H18A 120.0 . .
C17S C18S C13S 120.0 . .
C17S C18S H18A 120.0 . .
C14D C13D H13A 120.0 . .
C14D C13D C18D 120.0 . .
C18D C13D H13A 120.0 . .
C13D C14D H14A 120.0 . .
C15D C14D C13D 120.0 . .
C15D C14D H14A 120.0 . .
C14D C15D H15A 120.0 . .
C14D C15D C16D 120.0 . .
C16D C15D H15A 120.0 . .
C15D C16D H16A 120.0 . .
C17D C16D C15D 120.0 . .
C17D C16D H16A 120.0 . .
C16D C17D H17 120.0 . .
C18D C17D C16D 120.0 . .
C18D C17D H17 120.0 . .
C13D C18D H18 120.0 . .
C17D C18D C13D 120.0 . .
C17D C18D H18 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 Mn2 3.0726(8) .
Mn1 Mn2 3.0192(8) 2_556
Mn1 Mn3 3.0693(7) 2_556
Mn1 Mn3 3.0058(8) .
Mn1 N1 2.199(3) .
Mn1 N2 2.232(3) 2_556
Mn1 N5 2.155(3) 2_556
Mn1 N6 2.228(3) .
Mn1 N7 2.1443(6) .
Mn2 Mn1 3.0192(8) 2_556
Mn2 Mn3 3.0120(9) .
Mn2 Mn3 3.0899(8) 2_556
Mn2 N1 2.224(3) .
Mn2 N3 2.223(3) 2_556
Mn2 N4 2.145(3) .
Mn2 N5 2.223(3) .
Mn2 N7 2.1634(6) .
Mn3 Mn1 3.0694(7) 2_556
Mn3 Mn2 3.0899(8) 2_556
Mn3 N2 2.238(3) .
Mn3 N3 2.193(3) .
Mn3 N4 2.192(3) .
Mn3 N6 2.150(3) .
Mn3 N7 2.1517(5) .
N1 C3 1.473(4) 2_556
N1 C6 1.419(4) .
N2 Mn1 2.232(3) 2_556
N2 C4 1.465(4) .
N2 C12 1.414(4) .
N3 Mn2 2.223(3) 2_556
N3 C5 1.478(4) .
N3 C18 1.406(4) .
N4 C11 1.405(4) .
N4 H4 0.86(4) .
N5 Mn1 2.155(3) 2_556
N5 H5 0.9300 .
N5 C17 1.398(4) .
N6 C23 1.386(4) .
N6 H6 0.90(4) .
N7 Mn1 2.1443(6) 2_556
N7 Mn2 2.1634(6) 2_556
N7 Mn3 2.1517(5) 2_556
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C1 C2 1.546(5) .
C2 C3 1.544(4) .
C2 C4 1.527(5) .
C2 C5 1.537(5) .
C3 N1 1.473(4) 2_556
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.395(5) .
C6 C11 1.440(5) .
C7 H7 0.9500 .
C7 C8 1.394(5) .
C8 H8 0.9500 .
C8 C9 1.380(5) .
C9 H9 0.9500 .
C9 C10 1.383(5) .
C10 H10 0.9500 .
C10 C11 1.380(4) .
C12 C13 1.407(5) .
C12 C17 1.412(5) .
C13 H13 0.9500 .
C13 C14 1.391(5) .
C14 H14 0.9500 .
C14 C15 1.374(5) .
C15 H15 0.9500 .
C15 C16 1.398(5) .
C16 H16 0.9500 .
C16 C17 1.395(5) .
C18 C19 1.403(5) .
C18 C23 1.439(5) .
C19 H19 0.9500 .
C19 C20 1.399(5) .
C20 H20 0.9500 .
C20 C21 1.377(5) .
C21 H21 0.9500 .
C21 C22 1.383(5) .
C22 H22 0.9500 .
C22 C23 1.387(5) .
N8 C24 1.513(4) .
N8 C28 1.529(4) .
N8 C32 1.519(4) .
N8 C36 1.519(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C24 C25 1.521(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.514(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 C27 1.523(5) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28 C29 1.525(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.517(5) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.511(5) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.517(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.519(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.518(5) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C37 1.519(5) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C38 1.531(5) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 C39 1.518(5) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C1S H1S 0.9500 .
C1S C2S 1.381(5) .
C1S C6S 1.380(5) .
C2S H2S 0.9500 .
C2S C3S 1.385(5) .
C3S H3S 0.9500 .
C3S C4S 1.383(5) .
C4S H4S 0.9500 .
C4S C5S 1.379(5) .
C5S H5S 0.9500 .
C5S C6S 1.380(5) .
C6S H6S 0.9500 .
C7S H7S 0.9500 .
C7S C8S 1.3900 .
C7S C12S 1.3900 .
C8S H8S 0.9500 .
C8S C9S 1.3900 .
C9S H9S 0.9500 .
C9S C10S 1.3900 .
C10S H10B 0.9500 .
C10S C11S 1.3900 .
C11S H11A 0.9500 .
C11S C12S 1.3900 .
C12S H12A 0.9500 .
C7D H7D 0.9500 .
C7D C8D 1.3900 .
C7D C12D 1.3900 .
C8D H8D 0.9500 .
C8D C9D 1.3900 .
C9D H9D 0.9500 .
C9D C10D 1.3900 .
C10D H10A 0.9500 .
C10D C11D 1.3900 .
C11D H11 0.9500 .
C11D C12D 1.3900 .
C12D H12 0.9500 .
C13S H13B 0.9500 .
C13S C14S 1.3900 .
C13S C18S 1.3900 .
C14S H14B 0.9500 .
C14S C15S 1.3900 .
C15S H15B 0.9500 .
C15S C16S 1.3900 .
C16S H16B 0.9500 .
C16S C17S 1.3900 .
C17S H17A 0.9500 .
C17S C18S 1.3900 .
C18S H18A 0.9500 .
C13D H13A 0.9500 .
C13D C14D 1.3900 .
C13D C18D 1.3900 .
C14D H14A 0.9500 .
C14D C15D 1.3900 .
C15D H15A 0.9500 .
C15D C16D 1.3900 .
C16D H16A 0.9500 .
C16D C17D 1.3900 .
C17D H17 0.9500 .
C17D C18D 1.3900 .
C18D H18 0.9500 .
