#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:40:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179072 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/34/4303410.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_4303410
loop_
_publ_author_name
'Theocharis C. Stamatatos'
'Dolos Foguet-Albiol'
'Katye M. Poole'
'Wolfgang Wernsdorfer'
'Khalil A. Abboud'
'Ted A. O'Brien'
'George Christou'
_publ_section_title
;
Spin Maximization from S= 11 to S= 16 in Mn7 Disk-Like Clusters: Spin
Frustration Effects and Their Computational Rationalization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9831
_journal_page_last               9845
_journal_paper_doi               10.1021/ic901393m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C42 H95 Cl6 Mn7 N8 O13'
_chemical_formula_weight         1517.54
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.502(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1009(7)
_cell_length_b                   19.0949(12)
_cell_length_c                   29.2126(19)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     6139.2(7)
_computing_cell_refinement       'Bruker SMART & SAINT (Bruker 1998)'
_computing_data_collection       'Bruker SMART (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_sigmaI/netI    0.2392
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            39381
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  0.9194
_exptl_absorpt_correction_T_min  0.8541
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, SHELXTL (Bruker 1998)'
_exptl_crystal_colour            hexagonal
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brown
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         14038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.1820
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0727P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                4738
_reflns_number_total             14038
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic901393m_si_001_3.cif
_cod_data_source_block           df07
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303410
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
Mn1 Mn 0.23989(12) 0.26426(6) 0.24674(4) 0.0219(3) Uani 1 1 d . . .
Mn2 Mn 0.09191(12) 0.36295(6) 0.31510(5) 0.0254(3) Uani 1 1 d . . .
Mn3 Mn 0.06063(12) 0.39016(6) 0.20259(4) 0.0244(3) Uani 1 1 d . . .
Mn4 Mn 0.18869(12) 0.28292(6) 0.13340(4) 0.0236(3) Uani 1 1 d . . .
Mn5 Mn 0.38641(12) 0.16559(6) 0.17997(5) 0.0254(3) Uani 1 1 d . . .
Mn6 Mn 0.42368(12) 0.13552(7) 0.29251(5) 0.0271(3) Uani 1 1 d . . .
Mn7 Mn 0.29499(13) 0.24385(6) 0.35889(5) 0.0287(4) Uani 1 1 d . . .
Cl1 Cl -0.0715(2) 0.37476(12) 0.36273(8) 0.0429(6) Uani 1 1 d . . .
Cl2 Cl 0.0302(2) 0.51573(11) 0.19748(8) 0.0385(6) Uani 1 1 d . . .
Cl3 Cl 0.0496(2) 0.26886(12) 0.05950(8) 0.0380(6) Uani 1 1 d . . .
Cl4 Cl 0.5355(2) 0.15718(13) 0.12711(9) 0.0455(7) Uani 1 1 d . . .
Cl5 Cl 0.4602(2) 0.01146(12) 0.30534(9) 0.0430(7) Uani 1 1 d . . .
Cl6 Cl 0.4448(2) 0.24712(12) 0.42889(9) 0.0453(7) Uani 1 1 d . . .
O1 O 0.3937(5) 0.2549(3) 0.3052(2) 0.0304(15) Uani 1 1 d . . .
O2 O 0.0856(5) 0.2760(3) 0.19201(18) 0.0218(13) Uani 1 1 d . . .
O3 O 0.1379(5) 0.2529(3) 0.30490(19) 0.0268(14) Uani 1 1 d . . .
O4 O 0.2777(5) 0.1543(3) 0.23511(19) 0.0240(14) Uani 1 1 d . . .
O5 O 0.3526(5) 0.2718(3) 0.18874(19) 0.0232(13) Uani 1 1 d . . .
O6 O 0.2016(5) 0.3778(3) 0.25400(18) 0.0223(13) Uani 1 1 d . . .
O7 O 0.1478(5) 0.3888(3) 0.15163(19) 0.0282(15) Uani 1 1 d . . .
O8 O -0.0295(5) 0.3759(3) 0.2530(2) 0.0301(15) Uani 1 1 d . . .
O9 O 0.2495(6) 0.3392(3) 0.3643(2) 0.0361(17) Uani 1 1 d . . .
O10 O 0.3193(5) 0.1482(3) 0.3469(2) 0.0326(15) Uani 1 1 d . . .
O11 O 0.5061(5) 0.1536(3) 0.2310(2) 0.0307(15) Uani 1 1 d . . .
O12 O 0.2507(5) 0.1783(3) 0.13393(19) 0.0253(14) Uani 1 1 d . . .
N1 N 0.1815(6) 0.4696(3) 0.3317(2) 0.0287(18) Uani 1 1 d . . .
N2 N -0.1157(6) 0.3651(3) 0.1649(3) 0.0303(18) Uani 1 1 d . . .
N3 N 0.3308(7) 0.3475(4) 0.1018(3) 0.0349(19) Uani 1 1 d . . .
N4 N 0.3250(6) 0.0547(3) 0.1698(2) 0.0274(18) Uani 1 1 d . . .
N5 N 0.6150(7) 0.1735(4) 0.3205(3) 0.043(2) Uani 1 1 d . . .
N6 N 0.1536(7) 0.1992(4) 0.3956(3) 0.039(2) Uani 1 1 d . . .
C1 C 0.2503(8) 0.4883(4) 0.2941(3) 0.036(2) Uani 1 1 d . . .
H1A H 0.3213 0.5166 0.3071 0.043 Uiso 1 1 calc R . .
H1B H 0.1984 0.5183 0.2720 0.043 Uiso 1 1 calc R . .
C2 C 0.2955(9) 0.4277(5) 0.2676(3) 0.041(3) Uani 1 1 d . . .
H2A H 0.3272 0.4458 0.2398 0.050 Uiso 1 1 calc R . .
H2B H 0.3633 0.4042 0.2871 0.050 Uiso 1 1 calc R . .
C3 C 0.2533(10) 0.4611(4) 0.3761(3) 0.048(3) Uani 1 1 d . . .
H3A H 0.1982 0.4621 0.4001 0.058 Uiso 1 1 calc R . .
H3B H 0.3089 0.5016 0.3816 0.058 Uiso 1 1 calc R . .
C4 C 0.3260(11) 0.3966(5) 0.3818(4) 0.066(4) Uani 1 1 d . . .
H4A H 0.3969 0.4002 0.3646 0.079 Uiso 1 1 calc R . .
H4B H 0.3561 0.3890 0.4149 0.079 Uiso 1 1 calc R . .
C5 C 0.0937(9) 0.5271(5) 0.3356(4) 0.049(3) Uani 1 1 d . . .
H5A H 0.0495 0.5183 0.3619 0.073 Uiso 1 1 calc R . .
H5B H 0.0360 0.5295 0.3072 0.073 Uiso 1 1 calc R . .
H5C H 0.1376 0.5716 0.3401 0.073 Uiso 1 1 calc R . .
C6 C -0.2018(8) 0.3906(5) 0.1959(3) 0.039(3) Uani 1 1 d . . .
H6A H -0.2842 0.3722 0.1857 0.047 Uiso 1 1 calc R . .
H6B H -0.2054 0.4424 0.1952 0.047 Uiso 1 1 calc R . .
C7 C -0.1584(7) 0.3660(5) 0.2435(3) 0.033(2) Uani 1 1 d . . .
H7A H -0.1995 0.3927 0.2661 0.039 Uiso 1 1 calc R . .
H7B H -0.1783 0.3158 0.2464 0.039 Uiso 1 1 calc R . .
C8 C -0.1234(7) 0.2886(4) 0.1568(3) 0.026(2) Uani 1 1 d . . .
H8A H -0.1103 0.2788 0.1245 0.031 Uiso 1 1 calc R . .
H8B H -0.2061 0.2724 0.1607 0.031 Uiso 1 1 calc R . .
C9 C -0.0313(7) 0.2471(4) 0.1891(3) 0.027(2) Uani 1 1 d . . .
H9A H -0.0571 0.2462 0.2203 0.033 Uiso 1 1 calc R . .
H9B H -0.0291 0.1982 0.1780 0.033 Uiso 1 1 calc R . .
C10 C -0.1422(9) 0.4025(5) 0.1193(3) 0.048(3) Uani 1 1 d . . .
H10A H -0.0833 0.3880 0.0990 0.072 Uiso 1 1 calc R . .
H10B H -0.1362 0.4532 0.1244 0.072 Uiso 1 1 calc R . .
H10C H -0.2245 0.3907 0.1050 0.072 Uiso 1 1 calc R . .
C11 C 0.4471(8) 0.3396(5) 0.1320(3) 0.034(2) Uani 1 1 d . . .
H11A H 0.4965 0.3822 0.1294 0.041 Uiso 1 1 calc R . .
H11B H 0.4920 0.2996 0.1208 0.041 Uiso 1 1 calc R . .
C12 C 0.4334(8) 0.3277(5) 0.1821(3) 0.036(2) Uani 1 1 d . . .
H12A H 0.5142 0.3174 0.1993 0.044 Uiso 1 1 calc R . .
H12B H 0.4030 0.3713 0.1949 0.044 Uiso 1 1 calc R . .
C13 C 0.2815(11) 0.4201(5) 0.0977(5) 0.069(4) Uani 1 1 d . . .
H13A H 0.3502 0.4528 0.0968 0.083 Uiso 1 1 calc R . .
H13B H 0.2285 0.4241 0.0678 0.083 Uiso 1 1 calc R . .
C14 C 0.2172(13) 0.4412(5) 0.1316(4) 0.074(4) Uani 1 1 d . . .
H14A H 0.1609 0.4788 0.1190 0.089 Uiso 1 1 calc R . .
H14B H 0.2747 0.4622 0.1567 0.089 Uiso 1 1 calc R . .
C15 C 0.3484(11) 0.3250(6) 0.0528(3) 0.071(4) Uani 1 1 d . . .
H15A H 0.4171 0.3507 0.0430 0.106 Uiso 1 1 calc R . .
H15B H 0.2745 0.3354 0.0317 0.106 Uiso 1 1 calc R . .
H15C H 0.3650 0.2746 0.0524 0.106 Uiso 1 1 calc R . .
C16 C 0.2414(7) 0.0393(4) 0.2039(3) 0.024(2) Uani 1 1 d . . .
H16A H 0.2865 0.0144 0.2304 0.029 Uiso 1 1 calc R . .
H16B H 0.1763 0.0078 0.1896 0.029 Uiso 1 1 calc R . .
C17 C 0.1847(7) 0.1037(4) 0.2210(3) 0.025(2) Uani 1 1 d . . .
H17A H 0.1252 0.1236 0.1961 0.030 Uiso 1 1 calc R . .
H17B H 0.1411 0.0917 0.2474 0.030 Uiso 1 1 calc R . .
C18 C 0.2651(8) 0.0537(4) 0.1205(3) 0.035(2) Uani 1 1 d . . .
H18A H 0.2146 0.0111 0.1147 0.042 Uiso 1 1 calc R . .
H18B H 0.3274 0.0538 0.0992 0.042 Uiso 1 1 calc R . .
C19 C 0.1857(8) 0.1194(4) 0.1132(3) 0.040(3) Uani 1 1 d . . .
H19A H 0.1635 0.1278 0.0797 0.048 Uiso 1 1 calc R . .
H19B H 0.1100 0.1125 0.1271 0.048 Uiso 1 1 calc R . .
C20 C 0.4235(8) 0.0012(5) 0.1735(4) 0.044(3) Uani 1 1 d . . .
H20A H 0.3879 -0.0453 0.1670 0.066 Uiso 1 1 calc R . .
H20B H 0.4680 0.0019 0.2048 0.066 Uiso 1 1 calc R . .
H20C H 0.4794 0.0118 0.1511 0.066 Uiso 1 1 calc R . .
C21 C 0.6119(9) 0.2462(5) 0.3311(4) 0.057(3) Uani 1 1 d . . .
H21A H 0.6896 0.2674 0.3250 0.069 Uiso 1 1 calc R . .
H21B H 0.6070 0.2511 0.3645 0.069 Uiso 1 1 calc R . .
C22 C 0.5110(9) 0.2870(5) 0.3055(4) 0.055(4) Uani 1 1 d . . .
H22A H 0.5092 0.3341 0.3195 0.066 Uiso 1 1 calc R . .
H22B H 0.5273 0.2931 0.2732 0.066 Uiso 1 1 calc R . .
C23 C 0.6865(8) 0.1519(5) 0.2834(4) 0.046(3) Uani 1 1 d . . .
H23A H 0.6970 0.1004 0.2847 0.056 Uiso 1 1 calc R . .
H23B H 0.7683 0.1733 0.2895 0.056 Uiso 1 1 calc R . .
C24 C 0.6308(8) 0.1717(5) 0.2360(3) 0.040(3) Uani 1 1 d . . .
H24A H 0.6400 0.2227 0.2313 0.048 Uiso 1 1 calc R . .
H24B H 0.6719 0.1466 0.2128 0.048 Uiso 1 1 calc R . .
C25 C 0.6635(11) 0.1346(7) 0.3645(4) 0.080(4) Uani 1 1 d . . .
H25A H 0.7515 0.1417 0.3711 0.121 Uiso 1 1 calc R . .
H25B H 0.6461 0.0845 0.3605 0.121 Uiso 1 1 calc R . .
H25C H 0.6242 0.1526 0.3902 0.121 Uiso 1 1 calc R . .
C26 C 0.2068(10) 0.1280(5) 0.4107(4) 0.056(3) Uani 1 1 d . . .
H26A H 0.2724 0.1336 0.4368 0.067 Uiso 1 1 calc R . .
H26B H 0.1431 0.0975 0.4208 0.067 Uiso 1 1 calc R . .
C27 C 0.2563(10) 0.0959(5) 0.3702(4) 0.048(3) Uani 1 1 d . . .
H27A H 0.3128 0.0574 0.3810 0.058 Uiso 1 1 calc R . .
H27B H 0.1889 0.0760 0.3486 0.058 Uiso 1 1 calc R . .
C28 C 0.0396(8) 0.1948(5) 0.3635(3) 0.035(2) Uani 1 1 d . . .
H28A H -0.0138 0.2341 0.3700 0.042 Uiso 1 1 calc R . .
H28B H -0.0024 0.1507 0.3695 0.042 Uiso 1 1 calc R . .
C29 C 0.0570(8) 0.1971(4) 0.3123(3) 0.030(2) Uani 1 1 d . . .
H29A H 0.0909 0.1521 0.3031 0.036 Uiso 1 1 calc R . .
H29B H -0.0224 0.2046 0.2931 0.036 Uiso 1 1 calc R . .
C30 C 0.1300(9) 0.2386(5) 0.4382(3) 0.051(3) Uani 1 1 d . . .
H30A H 0.0955 0.2846 0.4294 0.076 Uiso 1 1 calc R . .
H30B H 0.2066 0.2446 0.4587 0.076 Uiso 1 1 calc R . .
H30C H 0.0727 0.2121 0.4543 0.076 Uiso 1 1 calc R . .
N7 N -0.1661(9) 0.1776(5) 0.0115(3) 0.066(3) Uani 1 1 d . . .
H7 H -0.089(12) 0.230(7) 0.016(4) 0.13(5) Uiso 1 1 d . . .
C31 C -0.0971(13) 0.1032(6) 0.0227(4) 0.078(4) Uani 1 1 d . . .
H31A H -0.0625 0.1019 0.0557 0.094 Uiso 1 1 calc R . .
H31B H -0.1566 0.0646 0.0171 0.094 Uiso 1 1 calc R . .
C32 C 0.0078(16) 0.0920(7) -0.0081(5) 0.117(6) Uani 1 1 d . . .
H32A H -0.0276 0.0812 -0.0398 0.176 Uiso 1 1 calc R . .
H32B H 0.0595 0.0530 0.0044 0.176 Uiso 1 1 calc R . .
H32C H 0.0566 0.1347 -0.0079 0.176 Uiso 1 1 calc R . .
C33 C -0.2086(10) 0.1858(6) -0.0380(3) 0.061(3) Uani 1 1 d . . .
H33A H -0.1377 0.1836 -0.0553 0.073 Uiso 1 1 calc R . .
H33B H -0.2460 0.2327 -0.0433 0.073 Uiso 1 1 calc R . .
C34 C -0.3035(10) 0.1287(6) -0.0577(4) 0.075(4) Uani 1 1 d . . .
H34A H -0.2675 0.0821 -0.0525 0.112 Uiso 1 1 calc R . .
H34B H -0.3262 0.1362 -0.0909 0.112 Uiso 1 1 calc R . .
H34C H -0.3760 0.1322 -0.0420 0.112 Uiso 1 1 calc R . .
C35 C -0.2559(14) 0.1786(8) 0.0432(4) 0.098(5) Uani 1 1 d . . .
H35A H -0.2173 0.1734 0.0755 0.118 Uiso 1 1 calc R . .
H35B H -0.3165 0.1409 0.0359 0.118 Uiso 1 1 calc R . .
C36 C -0.3184(12) 0.2560(8) 0.0344(5) 0.107(6) Uani 1 1 d . . .
H36A H -0.2616 0.2875 0.0217 0.160 Uiso 1 1 calc R . .
H36B H -0.3380 0.2748 0.0638 0.160 Uiso 1 1 calc R . .
H36C H -0.3930 0.2518 0.0126 0.160 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O3 Mn1 O4 99.0(2) . . ?
O3 Mn1 O2 98.2(2) . . ?
O4 Mn1 O2 97.66(19) . . ?
O3 Mn1 O6 84.1(2) . . ?
O4 Mn1 O6 176.5(2) . . ?
O2 Mn1 O6 80.16(18) . . ?
O3 Mn1 O5 176.8(2) . . ?
O4 Mn1 O5 78.8(2) . . ?
O2 Mn1 O5 84.4(2) . . ?
O6 Mn1 O5 98.1(2) . . ?
O3 Mn1 O1 79.7(2) . . ?
O4 Mn1 O1 84.22(19) . . ?
O2 Mn1 O1 177.4(2) . . ?
O6 Mn1 O1 98.04(19) . . ?
O5 Mn1 O1 97.8(2) . . ?
O8 Mn2 O9 163.4(2) . . ?
O8 Mn2 O3 97.4(2) . . ?
O9 Mn2 O3 72.9(2) . . ?
O8 Mn2 N1 106.6(2) . . ?
O9 Mn2 N1 75.8(2) . . ?
O3 Mn2 N1 141.2(2) . . ?
O8 Mn2 O6 70.5(2) . . ?
O9 Mn2 O6 94.4(2) . . ?
O3 Mn2 O6 81.7(2) . . ?
N1 Mn2 O6 78.2(2) . . ?
O8 Mn2 Cl1 92.30(18) . . ?
O9 Mn2 Cl1 103.76(19) . . ?
O3 Mn2 Cl1 111.74(17) . . ?
N1 Mn2 Cl1 97.6(2) . . ?
O6 Mn2 Cl1 159.82(15) . . ?
O7 Mn3 O8 170.9(2) . . ?
O7 Mn3 O6 99.0(2) . . ?
O8 Mn3 O6 81.0(2) . . ?
O7 Mn3 N2 96.8(3) . . ?
O8 Mn3 N2 80.3(3) . . ?
O6 Mn3 N2 154.7(2) . . ?
O7 Mn3 O2 77.9(2) . . ?
O8 Mn3 O2 93.1(2) . . ?
O6 Mn3 O2 83.72(19) . . ?
N2 Mn3 O2 80.5(2) . . ?
O7 Mn3 Cl2 92.69(18) . . ?
O8 Mn3 Cl2 96.10(18) . . ?
O6 Mn3 Cl2 104.35(15) . . ?
N2 Mn3 Cl2 94.46(19) . . ?
O2 Mn3 Cl2 168.56(16) . . ?
O12 Mn4 O7 164.7(2) . . ?
O12 Mn4 O2 98.1(2) . . ?
O7 Mn4 O2 73.4(2) . . ?
O12 Mn4 O5 71.21(19) . . ?
O7 Mn4 O5 94.94(19) . . ?
O2 Mn4 O5 83.7(2) . . ?
O12 Mn4 N3 105.7(2) . . ?
O7 Mn4 N3 76.9(2) . . ?
O2 Mn4 N3 143.9(2) . . ?
O5 Mn4 N3 78.9(2) . . ?
O12 Mn4 Cl3 93.94(15) . . ?
O7 Mn4 Cl3 100.84(16) . . ?
O2 Mn4 Cl3 110.06(15) . . ?
O5 Mn4 Cl3 161.46(16) . . ?
N3 Mn4 Cl3 95.1(2) . . ?
O11 Mn5 O12 172.6(3) . . ?
O11 Mn5 O5 98.1(2) . . ?
O12 Mn5 O5 79.8(2) . . ?
O11 Mn5 O4 78.5(2) . . ?
O12 Mn5 O4 94.2(2) . . ?
O5 Mn5 O4 83.0(2) . . ?
O11 Mn5 N4 99.3(2) . . ?
O12 Mn5 N4 80.1(2) . . ?
O5 Mn5 N4 151.9(2) . . ?
O4 Mn5 N4 79.2(2) . . ?
O11 Mn5 Cl4 91.5(2) . . ?
O12 Mn5 Cl4 95.87(19) . . ?
O5 Mn5 Cl4 107.04(17) . . ?
O4 Mn5 Cl4 166.90(16) . . ?
N4 Mn5 Cl4 94.3(2) . . ?
O10 Mn6 O11 162.2(2) . . ?
O10 Mn6 O4 97.7(2) . . ?
O11 Mn6 O4 71.8(2) . . ?
O10 Mn6 N5 105.7(3) . . ?
O11 Mn6 N5 76.8(3) . . ?
O4 Mn6 N5 140.8(3) . . ?
O10 Mn6 O1 70.4(2) . . ?
O11 Mn6 O1 93.4(2) . . ?
O4 Mn6 O1 81.74(18) . . ?
N5 Mn6 O1 77.3(2) . . ?
O10 Mn6 Cl5 95.36(17) . . ?
O11 Mn6 Cl5 101.87(16) . . ?
O4 Mn6 Cl5 111.59(15) . . ?
N5 Mn6 Cl5 97.2(2) . . ?
O1 Mn6 Cl5 162.16(17) . . ?
O10 Mn7 O9 171.4(3) . . ?
O10 Mn7 O1 81.5(2) . . ?
O9 Mn7 O1 98.1(3) . . ?
O10 Mn7 N6 80.9(3) . . ?
O9 Mn7 N6 96.7(3) . . ?
O1 Mn7 N6 155.5(3) . . ?
O10 Mn7 O3 93.5(2) . . ?
O9 Mn7 O3 77.9(2) . . ?
O1 Mn7 O3 84.0(2) . . ?
N6 Mn7 O3 80.2(3) . . ?
O10 Mn7 Cl6 94.69(19) . . ?
O9 Mn7 Cl6 93.70(18) . . ?
O1 Mn7 Cl6 105.32(17) . . ?
N6 Mn7 Cl6 93.0(2) . . ?
O3 Mn7 Cl6 168.38(18) . . ?
C22 O1 Mn7 128.1(6) . . ?
C22 O1 Mn1 124.5(5) . . ?
Mn7 O1 Mn1 99.2(2) . . ?
C22 O1 Mn6 105.6(5) . . ?
Mn7 O1 Mn6 97.0(2) . . ?
Mn1 O1 Mn6 93.8(2) . . ?
C9 O2 Mn4 123.5(5) . . ?
C9 O2 Mn1 129.1(5) . . ?
Mn4 O2 Mn1 98.0(2) . . ?
C9 O2 Mn3 105.2(4) . . ?
Mn4 O2 Mn3 97.9(2) . . ?
Mn1 O2 Mn3 95.68(19) . . ?
C29 O3 Mn1 126.5(5) . . ?
C29 O3 Mn2 122.2(5) . . ?
Mn1 O3 Mn2 99.5(2) . . ?
C29 O3 Mn7 106.8(5) . . ?
Mn1 O3 Mn7 97.1(2) . . ?
Mn2 O3 Mn7 98.9(2) . . ?
C17 O4 Mn5 107.8(5) . . ?
C17 O4 Mn1 123.2(4) . . ?
Mn5 O4 Mn1 99.1(2) . . ?
C17 O4 Mn6 122.7(5) . . ?
Mn5 O4 Mn6 99.1(2) . . ?
Mn1 O4 Mn6 100.1(2) . . ?
C12 O5 Mn5 125.8(5) . . ?
C12 O5 Mn1 125.2(5) . . ?
Mn5 O5 Mn1 99.1(2) . . ?
C12 O5 Mn4 107.0(5) . . ?
Mn5 O5 Mn4 98.2(2) . . ?
Mn1 O5 Mn4 94.0(2) . . ?
C2 O6 Mn3 126.1(5) . . ?
C2 O6 Mn1 122.3(5) . . ?
Mn3 O6 Mn1 100.4(2) . . ?
C2 O6 Mn2 107.8(5) . . ?
Mn3 O6 Mn2 98.8(2) . . ?
Mn1 O6 Mn2 94.6(2) . . ?
C14 O7 Mn3 132.3(6) . . ?
C14 O7 Mn4 114.4(6) . . ?
Mn3 O7 Mn4 110.8(3) . . ?
C7 O8 Mn3 118.7(5) . . ?
C7 O8 Mn2 130.9(5) . . ?
Mn3 O8 Mn2 109.7(3) . . ?
C4 O9 Mn7 127.5(6) . . ?
C4 O9 Mn2 117.7(5) . . ?
Mn7 O9 Mn2 110.3(3) . . ?
C27 O10 Mn7 119.5(6) . . ?
C27 O10 Mn6 129.0(5) . . ?
Mn7 O10 Mn6 111.0(3) . . ?
C24 O11 Mn5 129.4(6) . . ?
C24 O11 Mn6 118.0(5) . . ?
Mn5 O11 Mn6 110.4(3) . . ?
C19 O12 Mn5 120.7(5) . . ?
C19 O12 Mn4 126.6(5) . . ?
Mn5 O12 Mn4 110.7(2) . . ?
C3 N1 C1 115.0(8) . . ?
C3 N1 C5 107.9(7) . . ?
C1 N1 C5 106.9(7) . . ?
C3 N1 Mn2 105.3(5) . . ?
C1 N1 Mn2 108.2(5) . . ?
C5 N1 Mn2 113.8(6) . . ?
C8 N2 C6 113.2(7) . . ?
C8 N2 C10 109.0(7) . . ?
C6 N2 C10 108.5(7) . . ?
C8 N2 Mn3 109.1(5) . . ?
C6 N2 Mn3 103.2(5) . . ?
C10 N2 Mn3 113.8(6) . . ?
C11 N3 C13 115.3(8) . . ?
C11 N3 C15 108.8(8) . . ?
C13 N3 C15 106.1(8) . . ?
C11 N3 Mn4 107.4(5) . . ?
C13 N3 Mn4 105.5(6) . . ?
C15 N3 Mn4 113.9(6) . . ?
C16 N4 C20 109.6(7) . . ?
C16 N4 C18 113.8(7) . . ?
C20 N4 C18 106.8(7) . . ?
C16 N4 Mn5 107.9(5) . . ?
C20 N4 Mn5 115.6(5) . . ?
C18 N4 Mn5 103.2(5) . . ?
C21 N5 C23 117.4(9) . . ?
C21 N5 C25 107.9(8) . . ?
C23 N5 C25 108.5(8) . . ?
C21 N5 Mn6 109.8(6) . . ?
C23 N5 Mn6 102.2(5) . . ?
C25 N5 Mn6 110.9(7) . . ?
C28 N6 C30 109.1(7) . . ?
C28 N6 C26 113.7(7) . . ?
C30 N6 C26 107.9(7) . . ?
C28 N6 Mn7 108.7(5) . . ?
C30 N6 Mn7 115.1(6) . . ?
C26 N6 Mn7 102.3(6) . . ?
N1 C1 C2 116.0(8) . . ?
N1 C1 H1A 108.3 . . ?
C2 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
C2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
O6 C2 C1 111.9(8) . . ?
O6 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
O6 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 C4 115.4(8) . . ?
N1 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
N1 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
O9 C4 C3 107.9(8) . . ?
O9 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
O9 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 108.2(7) . . ?
N2 C6 H6A 110.1 . . ?
C7 C6 H6A 110.1 . . ?
N2 C6 H6B 110.1 . . ?
C7 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
O8 C7 C6 109.4(7) . . ?
O8 C7 H7A 109.8 . . ?
C6 C7 H7A 109.8 . . ?
O8 C7 H7B 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
N2 C8 C9 113.2(6) . . ?
N2 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N2 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
O2 C9 C8 112.0(7) . . ?
O2 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
O2 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 113.9(7) . . ?
N3 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
N3 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
O5 C12 C11 113.0(7) . . ?
O5 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
O5 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 N3 116.2(10) . . ?
C14 C13 H13A 108.2 . . ?
N3 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
N3 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 O7 116.9(9) . . ?
C13 C14 H14A 108.1 . . ?
O7 C14 H14A 108.1 . . ?
C13 C14 H14B 108.1 . . ?
O7 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 113.0(7) . . ?
N4 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
N4 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
O4 C17 C16 109.3(7) . . ?
O4 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
O4 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
N4 C18 C19 107.4(7) . . ?
N4 C18 H18A 110.2 . . ?
C19 C18 H18A 110.2 . . ?
N4 C18 H18B 110.2 . . ?
C19 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
O12 C19 C18 109.6(7) . . ?
O12 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
O12 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 116.1(8) . . ?
N5 C21 H21A 108.3 . . ?
C22 C21 H21A 108.3 . . ?
N5 C21 H21B 108.3 . . ?
C22 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
O1 C22 C21 113.7(7) . . ?
O1 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
O1 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
N5 C23 C24 114.3(8) . . ?
N5 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
N5 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
O11 C24 C23 108.4(8) . . ?
O11 C24 H24A 110.0 . . ?
C23 C24 H24A 110.0 . . ?
O11 C24 H24B 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N6 107.7(8) . . ?
C27 C26 H26A 110.2 . . ?
N6 C26 H26A 110.2 . . ?
C27 C26 H26B 110.2 . . ?
N6 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
O10 C27 C26 109.9(8) . . ?
O10 C27 H27A 109.7 . . ?
C26 C27 H27A 109.7 . . ?
O10 C27 H27B 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
N6 C28 C29 114.4(8) . . ?
N6 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
N6 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
O3 C29 C28 109.3(7) . . ?
O3 C29 H29A 109.8 . . ?
C28 C29 H29A 109.8 . . ?
O3 C29 H29B 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 N7 C33 118.0(10) . . ?
C35 N7 C31 103.2(10) . . ?
C33 N7 C31 111.9(9) . . ?
C35 N7 H7 115(6) . . ?
C33 N7 H7 98(6) . . ?
C31 N7 H7 111(6) . . ?
C32 C31 N7 111.6(10) . . ?
C32 C31 H31A 109.3 . . ?
N7 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
N7 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C33 C34 113.5(10) . . ?
N7 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
N7 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 C36 103.1(11) . . ?
N7 C35 H35A 111.2 . . ?
C36 C35 H35A 111.1 . . ?
N7 C35 H35B 111.2 . . ?
C36 C35 H35B 111.2 . . ?
H35A C35 H35B 109.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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
Mn1 O3 2.172(6) . ?
Mn1 O4 2.177(5) . ?
Mn1 O2 2.196(5) . ?
Mn1 O6 2.224(5) . ?
Mn1 O5 2.238(6) . ?
Mn1 O1 2.258(5) . ?
Mn2 O8 2.128(6) . ?
Mn2 O9 2.162(6) . ?
Mn2 O3 2.192(5) . ?
Mn2 N1 2.291(7) . ?
Mn2 O6 2.306(6) . ?
Mn2 Cl1 2.437(3) . ?
Mn3 O7 1.879(6) . ?
Mn3 O8 1.905(6) . ?
Mn3 O6 2.037(5) . ?
Mn3 N2 2.171(7) . ?
Mn3 O2 2.223(5) . ?
Mn3 Cl2 2.423(2) . ?
Mn4 O12 2.112(5) . ?
Mn4 O7 2.154(5) . ?
Mn4 O2 2.184(6) . ?
Mn4 O5 2.280(5) . ?
Mn4 N3 2.290(7) . ?
Mn4 Cl3 2.499(2) . ?
Mn5 O11 1.876(6) . ?
Mn5 O12 1.899(5) . ?
Mn5 O5 2.085(5) . ?
Mn5 O4 2.146(6) . ?
Mn5 N4 2.233(7) . ?
Mn5 Cl4 2.412(3) . ?
Mn6 O10 2.099(6) . ?
Mn6 O11 2.150(6) . ?
Mn6 O4 2.203(5) . ?
Mn6 N5 2.292(7) . ?
Mn6 O1 2.340(6) . ?
Mn6 Cl5 2.424(3) . ?
Mn7 O10 1.886(5) . ?
Mn7 O9 1.901(6) . ?
Mn7 O1 2.039(6) . ?
Mn7 N6 2.187(8) . ?
Mn7 O3 2.200(5) . ?
Mn7 Cl6 2.462(3) . ?
O1 C22 1.438(11) . ?
O2 C9 1.403(9) . ?
O3 C29 1.428(9) . ?
O4 C17 1.435(8) . ?
O5 C12 1.424(9) . ?
O6 C2 1.430(9) . ?
O7 C14 1.433(11) . ?
O8 C7 1.434(9) . ?
O9 C4 1.439(10) . ?
O10 C27 1.441(10) . ?
O11 C24 1.416(10) . ?
O12 C19 1.429(9) . ?
N1 C3 1.440(10) . ?
N1 C1 1.461(11) . ?
N1 C5 1.482(11) . ?
N2 C8 1.481(9) . ?
N2 C6 1.482(11) . ?
N2 C10 1.505(11) . ?
N3 C11 1.473(10) . ?
N3 C13 1.490(11) . ?
N3 C15 1.530(12) . ?
N4 C16 1.475(10) . ?
N4 C20 1.490(10) . ?
N4 C18 1.506(10) . ?
N5 C21 1.424(11) . ?
N5 C23 1.482(12) . ?
N5 C25 1.520(13) . ?
N6 C28 1.475(11) . ?
N6 C30 1.507(11) . ?
N6 C26 1.525(11) . ?
C1 C2 1.514(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.470(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.488(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.521(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.508(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.356(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.497(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.532(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.484(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.491(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.497(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.533(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N7 C35 1.445(15) . ?
N7 C33 1.470(12) . ?
N7 C31 1.627(15) . ?
N7 H7 1.31(13) . ?
C31 C32 1.576(18) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.572(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.638(18) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
