#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:45:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179126 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/88/4308821.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_4308821
loop_
_publ_author_name
'John A. Schlueter'
'Jamie L. Manson'
'Urs Geiser'
_publ_section_title
;
Structural and Magnetic Diversity in Tetraalkylammonium Salts of
Anionic M[N(CN)2]3- (M= Mn and Ni) Three-Dimensional Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3194
_journal_page_last               3202
_journal_paper_doi               10.1021/ic0484598
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '(C16 H36 N, Mn, C6 N9)'
_chemical_formula_sum            'C22 H36 Mn N10'
_chemical_formula_weight         495.55
_chemical_melting_point          454
_chemical_name_common
;
Tetrabutylammonium manganese(II) dicyanamide
;
_chemical_name_systematic
; 
Tetrabutylammonium manganese(II) dicyanamide
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.0107(6)
_cell_length_b                   16.0114(6)
_cell_length_c                   21.5577(8)
_cell_measurement_reflns_used    1972
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.939
_cell_measurement_theta_min      2.998
_cell_volume                     5526.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       'area detector ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36989
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Sheldrick, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         12211
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0436P)²+1.0540P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                8422
_reflns_number_total             12211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0484598si20041103_041216_6.cif
_cod_data_source_block           TBAMndcaRT
_cod_database_code               4308821
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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 0.0000 0.0000 0.32744(3) 0.0477(2) Uani 1 2 d S . .
Mn2 Mn 0.0000 0.5000 0.17792(5) 0.0476(2) Uani 1 2 d S . .
Mn3 Mn 0.5000 0.5000 0.31685(3) 0.04374(18) Uani 1 2 d S . .
Mn4 Mn 0.5000 1.0000 0.17806(5) 0.0447(2) Uani 1 2 d S . .
N1 N -0.0921(3) 0.0152(4) 0.40500(18) 0.0763(15) Uani 1 1 d . . .
N2 N 0.1039(3) -0.0130(4) 0.25982(17) 0.0691(13) Uani 1 1 d . . .
N3 N 0.0121(4) 0.1392(3) 0.3215(2) 0.0791(14) Uani 1 1 d . A .
N4 N 0.0049(4) 0.3954(3) 0.24736(18) 0.0785(14) Uani 1 1 d . A .
N5 N -0.0123(4) 0.5911(3) 0.09950(19) 0.0713(13) Uani 1 1 d . . .
N6 N 0.1370(3) 0.5099(4) 0.1799(2) 0.0830(15) Uani 1 1 d . B .
N7 N 0.3975(3) 0.5126(4) 0.24904(18) 0.0753(14) Uani 1 1 d . B .
N8 N 0.5950(3) 0.4990(4) 0.39329(18) 0.0642(10) Uani 1 1 d . . .
N9 N 0.5129(3) 0.6380(3) 0.3132(2) 0.0742(13) Uani 1 1 d . . .
N10 N 0.5103(4) 0.8971(3) 0.24560(18) 0.0715(13) Uani 1 1 d . . .
N11 N 0.6387(3) 1.0136(3) 0.18309(19) 0.0667(12) Uani 1 1 d . . .
N12 N 0.4999(4) 1.0923(3) 0.10107(18) 0.0703(11) Uani 1 1 d . . .
N13A N -0.1370(6) 0.0657(7) 0.5063(3) 0.0520(12) Uiso 0.423(12) 1 d P . 1
N13B N -0.1578(5) 0.0327(6) 0.5073(3) 0.0520(12) Uiso 0.577(12) 1 d P . 2
N14 N 0.2090(3) -0.0330(3) 0.1792(2) 0.0797(15) Uani 1 1 d . . .
N15A N 0.0446(9) 0.2866(8) 0.3167(5) 0.0670(15) Uiso 0.367(11) 1 d P A 1
N15B N -0.0018(6) 0.2873(5) 0.3251(3) 0.0670(15) Uiso 0.633(11) 1 d P A 2
N16A N -0.0139(8) 0.6619(6) 0.0002(3) 0.0542(12) Uiso 0.401(11) 1 d P . 1
N16B N -0.0537(5) 0.6468(4) -0.0019(3) 0.0542(12) Uiso 0.599(11) 1 d P . 2
N17A N 0.2927(4) 0.5176(5) 0.1677(3) 0.0569(13) Uiso 0.669(13) 1 d P B 1
N17B N 0.2830(7) 0.4778(10) 0.1780(5) 0.0569(13) Uiso 0.331(13) 1 d P B 2
N18 N 0.5271(4) 0.7858(3) 0.3206(2) 0.103(2) Uani 1 1 d . . .
C1 C -0.1133(3) 0.0281(3) 0.4546(2) 0.0647(14) Uani 1 1 d . . .
C2 C 0.1578(3) -0.0182(4) 0.2258(2) 0.0632(14) Uani 1 1 d . . .
C3 C 0.0123(4) 0.2072(4) 0.3179(2) 0.0663(14) Uani 1 1 d . . .
C4 C 0.0118(4) 0.3427(4) 0.2791(2) 0.0589(12) Uani 1 1 d . . .
C5 C -0.0226(3) 0.6167(3) 0.0515(2) 0.0624(13) Uani 1 1 d . . .
C6 C 0.2083(4) 0.5090(4) 0.1802(2) 0.0610(13) Uani 1 1 d . . .
C7 C 0.3432(3) 0.5077(4) 0.2150(2) 0.0606(12) Uani 1 1 d . . .
C8 C 0.6167(3) 0.5199(3) 0.4419(2) 0.0553(12) Uani 1 1 d . . .
C9 C 0.5205(4) 0.7070(4) 0.3122(3) 0.0688(15) Uani 1 1 d . . .
C10 C 0.5206(3) 0.8417(3) 0.2774(2) 0.0582(13) Uani 1 1 d . . .
C11 C 0.7101(3) 1.0222(3) 0.1859(2) 0.0542(12) Uani 1 1 d . . .
C12 C 0.5179(4) 1.1169(3) 0.05409(19) 0.0613(14) Uani 1 1 d . . .
N20 N 0.2765(3) 0.7532(2) 0.36976(19) 0.0671(12) Uani 1 1 d . D .
C21 C 0.2997(3) 0.7325(3) 0.3036(2) 0.0633(12) Uani 1 1 d D . .
H21A H 0.3499 0.7635 0.2934 0.076 Uiso 1 1 calc R C 1
H21B H 0.3138 0.6736 0.3019 0.076 Uiso 1 1 calc R C 1
C22A C 0.2378(4) 0.7489(4) 0.2548(3) 0.099(3) Uani 0.690(9) 1 d PD D 1
H22A H 0.2127 0.8036 0.2602 0.119 Uiso 0.690(9) 1 calc PR D 1
H22B H 0.1942 0.7070 0.2552 0.119 Uiso 0.690(9) 1 calc PR D 1
C23A C 0.2944(6) 0.7446(6) 0.1863(4) 0.087(2) Uiso 0.690(9) 1 d PD D 1
H23A H 0.3298 0.7930 0.1803 0.105 Uiso 0.690(9) 1 calc PR D 1
H23B H 0.3270 0.6937 0.1825 0.105 Uiso 0.690(9) 1 calc PR D 1
C24A C 0.2141(8) 0.7450(7) 0.1424(5) 0.140(4) Uiso 0.690(9) 1 d PD D 1
H24D H 0.2315 0.7430 0.0998 0.209 Uiso 0.690(9) 1 calc PR D 1
H24E H 0.1826 0.7951 0.1495 0.209 Uiso 0.690(9) 1 calc PR D 1
H24F H 0.1800 0.6973 0.1515 0.209 Uiso 0.690(9) 1 calc PR D 1
C22B C 0.2378(4) 0.7489(4) 0.2548(3) 0.099(3) Uani 0.310(9) 1 d PD D 2
H22C H 0.1860 0.7227 0.2675 0.119 Uiso 0.310(9) 1 calc PR D 2
H22D H 0.2279 0.8087 0.2541 0.119 Uiso 0.310(9) 1 calc PR D 2
C23B C 0.2544(14) 0.7233(13) 0.1922(6) 0.087(2) Uiso 0.310(9) 1 d PD D 2
H23C H 0.2049 0.6922 0.1803 0.105 Uiso 0.310(9) 1 calc PR D 2
H23D H 0.2984 0.6820 0.1962 0.105 Uiso 0.310(9) 1 calc PR D 2
C24B C 0.2771(19) 0.7708(17) 0.1352(10) 0.140(4) Uiso 0.310(9) 1 d PD D 2
H24A H 0.2967 0.7327 0.1040 0.209 Uiso 0.310(9) 1 calc PR D 2
H24B H 0.3203 0.8102 0.1448 0.209 Uiso 0.310(9) 1 calc PR D 2
H24C H 0.2289 0.7999 0.1200 0.209 Uiso 0.310(9) 1 calc PR D 2
C25 C 0.2597(3) 0.8461(3) 0.3777(3) 0.0795(15) Uani 1 1 d D . .
H25A H 0.2126 0.8613 0.3517 0.095 Uiso 1 1 calc R D 1
H25B H 0.2436 0.8562 0.4205 0.095 Uiso 1 1 calc R D 1
C26A C 0.3323(5) 0.9028(4) 0.3620(5) 0.144(3) Uani 0.530(6) 1 d PD D 1
H26A H 0.3842 0.8791 0.3772 0.173 Uiso 0.530(6) 1 calc PR D 1
H26B H 0.3368 0.9097 0.3174 0.173 Uiso 0.530(6) 1 calc PR D 1
C27A C 0.3157(6) 0.9857(6) 0.3927(5) 0.091(2) Uiso 0.530(6) 1 d PD D 1
H27A H 0.2668 1.0117 0.3744 0.109 Uiso 0.530(6) 1 calc PR D 1
H27B H 0.3054 0.9777 0.4366 0.109 Uiso 0.530(6) 1 calc PR D 1
C28A C 0.3887(6) 1.0392(6) 0.3838(5) 0.091(2) Uiso 0.530(6) 1 d PD D 1
H28A H 0.3791 1.0923 0.4031 0.137 Uiso 0.530(6) 1 calc PR D 1
H28B H 0.3983 1.0472 0.3402 0.137 Uiso 0.530(6) 1 calc PR D 1
H28C H 0.4368 1.0133 0.4022 0.137 Uiso 0.530(6) 1 calc PR D 1
C26B C 0.3323(5) 0.9028(4) 0.3620(5) 0.144(3) Uani 0.470(6) 1 d PD D 2
H26C H 0.3572 0.8829 0.3237 0.173 Uiso 0.470(6) 1 calc PR D 2
H26D H 0.3741 0.8969 0.3943 0.173 Uiso 0.470(6) 1 calc PR D 2
C27B C 0.3122(8) 0.9999(7) 0.3540(5) 0.091(2) Uiso 0.470(6) 1 d PD D 2
H27C H 0.3456 1.0253 0.3216 0.110 Uiso 0.470(6) 1 calc PR D 2
H27D H 0.2534 1.0098 0.3459 0.110 Uiso 0.470(6) 1 calc PR D 2
C28B C 0.3367(8) 1.0286(8) 0.4153(5) 0.091(2) Uiso 0.470(6) 1 d PD D 2
H28D H 0.3280 1.0878 0.4183 0.136 Uiso 0.470(6) 1 calc PR D 2
H28E H 0.3947 1.0163 0.4220 0.136 Uiso 0.470(6) 1 calc PR D 2
H28F H 0.3037 1.0007 0.4462 0.136 Uiso 0.470(6) 1 calc PR D 2
C29 C 0.3478(3) 0.7254(3) 0.4109(2) 0.0707(13) Uani 1 1 d D . .
H29A H 0.3579 0.6666 0.4034 0.085 Uiso 1 1 calc R D .
H29B H 0.3977 0.7554 0.3984 0.085 Uiso 1 1 calc R . .
C30 C 0.3360(4) 0.7378(5) 0.4798(2) 0.119(2) Uani 1 1 d D D .
H30A H 0.2855 0.7100 0.4936 0.142 Uiso 1 1 calc R . .
H30B H 0.3312 0.7969 0.4893 0.142 Uiso 1 1 calc R . .
C31 C 0.4138(6) 0.6998(6) 0.5132(3) 0.163(3) Uani 1 1 d D . .
H31A H 0.4028 0.6985 0.5574 0.195 Uiso 1 1 calc R D .
H31B H 0.4206 0.6425 0.4994 0.195 Uiso 1 1 calc R . .
C32 C 0.4875(6) 0.7414(8) 0.5035(4) 0.203(6) Uani 1 1 d D D .
H32A H 0.5307 0.7164 0.5282 0.305 Uiso 1 1 calc R . .
H32B H 0.4811 0.7989 0.5151 0.305 Uiso 1 1 calc R . .
H32C H 0.5024 0.7379 0.4604 0.305 Uiso 1 1 calc R . .
C33 C 0.1955(3) 0.7075(4) 0.3899(3) 0.0852(17) Uani 1 1 d D . .
H33A H 0.1835 0.7221 0.4326 0.102 Uiso 1 1 calc R D .
H33B H 0.1497 0.7278 0.3647 0.102 Uiso 1 1 calc R . .
C34 C 0.1986(4) 0.6142(4) 0.3848(4) 0.107(2) Uani 1 1 d D D .
H34A H 0.2014 0.5982 0.3414 0.128 Uiso 1 1 calc R . .
H34B H 0.2484 0.5933 0.4053 0.128 Uiso 1 1 calc R . .
C35 C 0.1237(5) 0.5769(4) 0.4136(5) 0.156(4) Uani 1 1 d D . .
H35A H 0.0743 0.5978 0.3927 0.187 Uiso 1 1 calc R D .
H35B H 0.1208 0.5940 0.4567 0.187 Uiso 1 1 calc R . .
C36 C 0.1248(6) 0.4834(5) 0.4101(5) 0.187(5) Uani 1 1 d D D .
H36A H 0.0750 0.4616 0.4290 0.280 Uiso 1 1 calc R . .
H36B H 0.1729 0.4624 0.4316 0.280 Uiso 1 1 calc R . .
H36C H 0.1270 0.4663 0.3675 0.280 Uiso 1 1 calc R . .
N40 N 0.2454(2) 0.2231(3) 0.12917(18) 0.0638(11) Uani 1 1 d . F .
C41 C 0.2623(3) 0.2025(3) 0.1953(2) 0.0708(13) Uani 1 1 d D F .
H41A H 0.3206 0.1871 0.1989 0.085 Uiso 1 1 calc R . .
H41B H 0.2295 0.1536 0.2060 0.085 Uiso 1 1 calc R . .
C42 C 0.2440(4) 0.2707(5) 0.2442(3) 0.103(2) Uani 1 1 d D . .
H42A H 0.2824 0.3170 0.2384 0.123 Uiso 1 1 calc R E 1
H42B H 0.1877 0.2916 0.2385 0.123 Uiso 1 1 calc R E 1
C43A C 0.2527(3) 0.2383(5) 0.3057(2) 0.112(3) Uani 0.569(12) 1 d PD F 1
H43A H 0.3054 0.2091 0.3104 0.135 Uiso 0.569(12) 1 calc PR F 1
H43B H 0.2075 0.2002 0.3154 0.135 Uiso 0.569(12) 1 calc PR F 1
C44A C 0.2493(7) 0.3214(7) 0.3509(5) 0.096(3) Uiso 0.569(12) 1 d PD F 1
H44A H 0.2549 0.3044 0.3934 0.143 Uiso 0.569(12) 1 calc PR F 1
H44B H 0.1969 0.3495 0.3454 0.143 Uiso 0.569(12) 1 calc PR F 1
H44C H 0.2942 0.3585 0.3403 0.143 Uiso 0.569(12) 1 calc PR F 1
C43B C 0.2527(3) 0.2383(5) 0.3057(2) 0.112(3) Uani 0.431(12) 1 d PD F 2
H43C H 0.3052 0.2081 0.3034 0.135 Uiso 0.431(12) 1 calc PR F 2
H43D H 0.2101 0.1953 0.3070 0.135 Uiso 0.431(12) 1 calc PR F 2
C44B C 0.2530(8) 0.2695(11) 0.3696(6) 0.096(3) Uiso 0.431(12) 1 d PD F 2
H44D H 0.2596 0.2235 0.3977 0.143 Uiso 0.431(12) 1 calc PR F 2
H44E H 0.2011 0.2974 0.3780 0.143 Uiso 0.431(12) 1 calc PR F 2
H44F H 0.2984 0.3080 0.3749 0.143 Uiso 0.431(12) 1 calc PR F 2
C45 C 0.2733(4) 0.1458(3) 0.0924(2) 0.0771(14) Uani 1 1 d D . .
H45A H 0.3311 0.1342 0.1028 0.093 Uiso 1 1 calc R G 1
H45B H 0.2403 0.0985 0.1062 0.093 Uiso 1 1 calc R G 1
C46A C 0.2661(5) 0.1515(4) 0.0223(3) 0.121(2) Uani 0.676(7) 1 d PD H 1
H46A H 0.2955 0.2007 0.0076 0.145 Uiso 0.676(7) 1 calc PR H 1
H46B H 0.2078 0.1566 0.0105 0.145 Uiso 0.676(7) 1 calc PR H 1
C47A C 0.3052(6) 0.0701(6) -0.0084(4) 0.099(2) Uiso 0.676(7) 1 d PD H 1
H47A H 0.3140 0.0788 -0.0524 0.119 Uiso 0.676(7) 1 calc PR H 1
H47B H 0.3585 0.0570 0.0107 0.119 Uiso 0.676(7) 1 calc PR H 1
C48A C 0.2431(7) -0.0013(6) 0.0022(4) 0.114(3) Uiso 0.676(7) 1 d PD H 1
H48A H 0.2644 -0.0515 -0.0162 0.171 Uiso 0.676(7) 1 calc PR H 1
H48B H 0.1905 0.0127 -0.0165 0.171 Uiso 0.676(7) 1 calc PR H 1
H48C H 0.2355 -0.0096 0.0459 0.171 Uiso 0.676(7) 1 calc PR H 1
C46B C 0.2661(5) 0.1515(4) 0.0223(3) 0.121(2) Uani 0.324(7) 1 d PD H 2
H46C H 0.3204 0.1659 0.0054 0.145 Uiso 0.324(7) 1 calc PR H 2
H46D H 0.2278 0.1964 0.0119 0.145 Uiso 0.324(7) 1 calc PR H 2
C47B C 0.2354(10) 0.0704(9) -0.0088(8) 0.099(2) Uiso 0.324(7) 1 d PD H 2
H47C H 0.1857 0.0492 0.0116 0.119 Uiso 0.324(7) 1 calc PR H 2
H47D H 0.2230 0.0796 -0.0524 0.119 Uiso 0.324(7) 1 calc PR H 2
C48B C 0.3094(12) 0.0098(12) -0.0009(8) 0.114(3) Uiso 0.324(7) 1 d PD H 2
H48D H 0.2984 -0.0406 -0.0236 0.171 Uiso 0.324(7) 1 calc PR H 2
H48E H 0.3163 -0.0032 0.0423 0.171 Uiso 0.324(7) 1 calc PR H 2
H48F H 0.3594 0.0354 -0.0164 0.171 Uiso 0.324(7) 1 calc PR H 2
C49 C 0.1520(4) 0.2401(4) 0.1204(3) 0.0972(19) Uani 1 1 d D . .
H49A H 0.1380 0.2911 0.1424 0.117 Uiso 1 1 calc R H 1
H49B H 0.1416 0.2497 0.0767 0.117 Uiso 1 1 calc R H 1
C50A C 0.0947(4) 0.1719(5) 0.1424(4) 0.141(3) Uani 0.671(8) 1 d PD H 1
H50A H 0.1072 0.1619 0.1858 0.170 Uiso 0.671(8) 1 calc PR H 1
H50B H 0.1096 0.1215 0.1200 0.170 Uiso 0.671(8) 1 calc PR H 1
C51A C 0.0011(7) 0.1824(8) 0.1369(5) 0.135(3) Uiso 0.671(8) 1 d PD H 1
H51A H -0.0126 0.2338 0.1153 0.162 Uiso 0.671(8) 1 calc PR H 1
H51B H -0.0249 0.1832 0.1775 0.162 Uiso 0.671(8) 1 calc PR H 1
C52A C -0.0289(10) 0.1024(10) 0.0978(7) 0.187(6) Uiso 0.671(8) 1 d PD H 1
H52A H -0.0884 0.1046 0.0922 0.280 Uiso 0.671(8) 1 calc PR H 1
H52B H -0.0143 0.0524 0.1198 0.280 Uiso 0.671(8) 1 calc PR H 1
H52C H -0.0020 0.1026 0.0580 0.280 Uiso 0.671(8) 1 calc PR H 1
C50B C 0.0947(4) 0.1719(5) 0.1424(4) 0.141(3) Uani 0.329(8) 1 d PD H 2
H50C H 0.0614 0.1901 0.1774 0.170 Uiso 0.329(8) 1 calc PR H 2
H50D H 0.1257 0.1222 0.1538 0.170 Uiso 0.329(8) 1 calc PR H 2
C51B C 0.0396(13) 0.1563(15) 0.0844(9) 0.135(3) Uiso 0.329(8) 1 d PD H 2
H51C H 0.0698 0.1808 0.0499 0.162 Uiso 0.329(8) 1 calc PR H 2
H51D H 0.0407 0.0964 0.0777 0.162 Uiso 0.329(8) 1 calc PR H 2
C52B C -0.0398(15) 0.179(2) 0.0770(14) 0.187(6) Uiso 0.329(8) 1 d PD H 2
H52D H -0.0590 0.1616 0.0369 0.280 Uiso 0.329(8) 1 calc PR H 2
H52E H -0.0441 0.2388 0.0802 0.280 Uiso 0.329(8) 1 calc PR H 2
H52F H -0.0735 0.1536 0.1085 0.280 Uiso 0.329(8) 1 calc PR H 2
C53 C 0.2929(4) 0.2983(3) 0.1092(3) 0.0860(16) Uani 1 1 d D . .
H53A H 0.2704 0.3462 0.1312 0.103 Uiso 1 1 calc R H .
H53B H 0.2822 0.3071 0.0654 0.103 Uiso 1 1 calc R . .
C54 C 0.3871(4) 0.2975(4) 0.1188(3) 0.0922(19) Uani 1 1 d D H .
H54A H 0.3989 0.2997 0.1629 0.111 Uiso 1 1 calc R . .
H54B H 0.4094 0.2454 0.1029 0.111 Uiso 1 1 calc R . .
C55 C 0.4305(4) 0.3689(4) 0.0873(3) 0.114(2) Uani 1 1 d D . .
H55A H 0.4214 0.3648 0.0429 0.137 Uiso 1 1 calc R H .
H55B H 0.4057 0.4209 0.1013 0.137 Uiso 1 1 calc R . .
C56 C 0.5222(5) 0.3713(5) 0.0996(5) 0.173(4) Uani 1 1 d D H .
H56A H 0.5460 0.4199 0.0804 0.259 Uiso 1 1 calc R . .
H56B H 0.5479 0.3221 0.0829 0.259 Uiso 1 1 calc R . .
H56C H 0.5318 0.3736 0.1436 0.259 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'
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
N2 Mn1 N2 98.0(2) 2 . ?
N2 Mn1 N3 86.2(2) . 2 ?
N2 Mn1 N3 89.5(2) . . ?
N3 Mn1 N3 173.5(2) 2 . ?
N2 Mn1 N1 89.24(16) . 2 ?
N3 Mn1 N1 95.4(2) . 2 ?
N2 Mn1 N1 172.63(17) . . ?
N3 Mn1 N1 89.5(2) . . ?
N1 Mn1 N1 83.6(2) 2 . ?
N6 Mn2 N6 177.8(2) 2_565 . ?
N6 Mn2 N5 88.5(2) . 2_565 ?
N6 Mn2 N5 93.1(2) . . ?
N5 Mn2 N5 82.1(2) 2_565 . ?
N6 Mn2 N4 88.2(2) . 2_565 ?
N5 Mn2 N4 90.82(15) . 2_565 ?
N6 Mn2 N4 90.3(2) . . ?
N5 Mn2 N4 171.98(18) . . ?
N4 Mn2 N4 96.5(2) 2_565 . ?
N7 Mn3 N7 97.1(2) . 2_665 ?
N7 Mn3 N9 89.9(2) . 2_665 ?
N7 Mn3 N9 87.4(2) . . ?
N9 Mn3 N9 175.9(2) 2_665 . ?
N7 Mn3 N8 88.95(15) . 2_665 ?
N9 Mn3 N8 94.7(2) . 2_665 ?
N7 Mn3 N8 172.6(2) . . ?
N9 Mn3 N8 88.3(2) . . ?
N8 Mn3 N8 85.4(2) 2_665 . ?
N10 Mn4 N10 97.4(2) 2_675 . ?
N10 Mn4 N12 89.76(16) . 2_675 ?
N10 Mn4 N12 171.94(19) . . ?
N12 Mn4 N12 83.4(2) 2_675 . ?
N10 Mn4 N11 88.2(2) . 2_675 ?
N12 Mn4 N11 95.8(2) . 2_675 ?
N10 Mn4 N11 88.1(2) . . ?
N12 Mn4 N11 88.4(2) . . ?
N11 Mn4 N11 174.4(2) 2_675 . ?
C1 N1 Mn1 156.1(4) . . ?
C2 N2 Mn1 178.5(5) . . ?
C3 N3 Mn1 175.1(5) . . ?
C4 N4 Mn2 175.3(6) . . ?
C5 N5 Mn2 160.7(4) . . ?
C6 N6 Mn2 175.1(6) . . ?
C7 N7 Mn3 170.6(6) . . ?
C8 N8 Mn3 150.5(4) . . ?
C9 N9 Mn3 178.7(5) . . ?
C10 N10 Mn4 174.5(5) . . ?
C11 N11 Mn4 178.8(5) . . ?
C12 N12 Mn4 154.9(5) . . ?
C1 N13A C8 111.9(7) . 3_546 ?
C8 N13B C1 115.9(6) 3_546 . ?
C11 N14 C2 120.4(5) 2_665 . ?
C4 N15A C3 119.4(10) . . ?
C3 N15B C4 121.9(6) . . ?
C5 N16A C12 114.8(7) . 3_545 ?
C5 N16B C12 115.4(6) . 3_545 ?
C7 N17A C6 115.9(6) . . ?
C6 N17B C7 120.3(10) . . ?
C9 N18 C10 124.9(6) . . ?
N1 C1 N13A 163.2(8) . . ?
N1 C1 N13B 163.9(7) . . ?
N2 C2 N14 168.0(6) . . ?
N3 C3 N15B 165.1(8) . . ?
N3 C3 N15A 157.8(9) . . ?
N4 C4 N15A 162.0(9) . . ?
N4 C4 N15B 162.4(8) . . ?
N5 C5 N16A 161.5(8) . . ?
N5 C5 N16B 166.7(7) . . ?
N6 C6 N17B 158.0(9) . . ?
N6 C6 N17A 166.6(6) . . ?
N7 C7 N17A 164.2(7) . . ?
N7 C7 N17B 163.1(9) . . ?
N8 C8 N13B 165.4(7) . 3_556 ?
N8 C8 N13A 164.5(7) . 3_556 ?
N9 C9 N18 170.6(7) . . ?
N10 C10 N18 170.8(6) . . ?
N11 C11 N14 170.7(6) . 2_665 ?
N12 C12 N16B 169.6(7) . 3 ?
N12 C12 N16A 159.7(8) . 3 ?
C21 N20 C29 107.7(4) . . ?
C21 N20 C25 111.4(4) . . ?
C29 N20 C25 110.8(4) . . ?
C21 N20 C33 111.5(4) . . ?
C29 N20 C33 109.2(4) . . ?
C25 N20 C33 106.3(4) . . ?
C22A C21 N20 118.2(4) . . ?
C22A C21 H21A 107.8 . . ?
N20 C21 H21A 107.8 . . ?
C22A C21 H21B 107.8 . . ?
N20 C21 H21B 107.8 . . ?
H21A C21 H21B 107.1 . . ?
C21 C22A C23A 104.5(5) . . ?
C21 C22A H22A 110.9 . . ?
C23A C22A H22A 110.8 . . ?
C21 C22A H22B 110.9 . . ?
C23A C22A H22B 110.9 . . ?
H22A C22A H22B 108.9 . . ?
C24A C23A C22A 94.8(8) . . ?
C24A C23A H23A 112.8 . . ?
C22A C23A H23A 112.8 . . ?
C24A C23A H23B 112.8 . . ?
C22A C23A H23B 112.8 . . ?
H23A C23A H23B 110.2 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C24B C23B H23C 104.1 . . ?
C24B C23B H23D 104.2 . . ?
H23C C23B H23D 105.5 . . ?
C23B C24B H24A 109.5 . . ?
C23B C24B H24B 109.4 . . ?
H24A C24B H24B 109.5 . . ?
C23B C24B H24C 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C26A C25 N20 115.1(5) . . ?
C26A C25 H25A 108.5 . . ?
N20 C25 H25A 108.5 . . ?
C26A C25 H25B 108.5 . . ?
N20 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C27A C26A C25 107.0(6) . . ?
C27A C26A H26A 110.3 . . ?
C25 C26A H26A 110.3 . . ?
C27A C26A H26B 110.3 . . ?
C25 C26A H26B 110.3 . . ?
H26A C26A H26B 108.6 . . ?
C28A C27A C26A 108.5(8) . . ?
C28A C27A H27A 110.0 . . ?
C26A C27A H27A 110.0 . . ?
C28A C27A H27B 110.0 . . ?
C26A C27A H27B 110.0 . . ?
H27A C27A H27B 108.4 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C28B C27B H27C 112.0 . . ?
C28B C27B H27D 112.0 . . ?
H27C C27B H27D 109.7 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30 C29 N20 116.3(4) . . ?
C30 C29 H29A 108.2 . . ?
N20 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
N20 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 C31 107.5(5) . . ?
C29 C30 H30A 110.2 . . ?
C31 C30 H30A 110.2 . . ?
C29 C30 H30B 110.2 . . ?
C31 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C32 C31 C30 115.3(8) . . ?
C32 C31 H31A 108.5 . . ?
C30 C31 H31A 108.4 . . ?
C32 C31 H31B 108.5 . . ?
C30 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
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 . . ?
C34 C33 N20 115.0(5) . . ?
C34 C33 H33A 108.5 . . ?
N20 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
N20 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C35 C34 C33 110.2(6) . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 111.9(8) . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
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 . . ?
C41 N40 C53 111.3(4) . . ?
C41 N40 C49 109.5(4) . . ?
C53 N40 C49 108.6(5) . . ?
C41 N40 C45 105.3(3) . . ?
C53 N40 C45 110.7(4) . . ?
C49 N40 C45 111.3(4) . . ?
N40 C41 C42 117.6(5) . . ?
N40 C41 H41A 107.9 . . ?
C42 C41 H41A 107.9 . . ?
N40 C41 H41B 107.9 . . ?
C42 C41 H41B 107.9 . . ?
H41A C41 H41B 107.2 . . ?
C43A C42 C41 110.9(7) . . ?
C43A C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C43A C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.0 . . ?
C42 C43A C44A 104.6(7) . . ?
C42 C43A H43A 110.8 . . ?
C44A C43A H43A 110.8 . . ?
C42 C43A H43B 110.8 . . ?
C44A C43A H43B 110.8 . . ?
H43A C43A H43B 108.9 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C46A C45 N40 116.3(4) . . ?
C46A C45 H45A 108.2 . . ?
N40 C45 H45A 108.2 . . ?
C46A C45 H45B 108.2 . . ?
N40 C45 H45B 108.2 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46A C47A 109.6(5) . . ?
C45 C46A H46A 109.8 . . ?
C47A C46A H46A 109.8 . . ?
C45 C46A H46B 109.8 . . ?
C47A C46A H46B 109.8 . . ?
H46A C46A H46B 108.2 . . ?
C48A C47A C46A 107.1(7) . . ?
C48A C47A H47A 110.3 . . ?
C46A C47A H47A 110.3 . . ?
C48A C47A H47B 110.3 . . ?
C46A C47A H47B 110.3 . . ?
H47A C47A H47B 108.6 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C48B C47B H47C 111.0 . . ?
C48B C47B H47D 111.0 . . ?
H47C C47B H47D 109.0 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C50A C49 N40 115.4(5) . . ?
C50A C49 H49A 108.4 . . ?
N40 C49 H49A 108.4 . . ?
C50A C49 H49B 108.4 . . ?
N40 C49 H49B 108.4 . . ?
H49A C49 H49B 107.5 . . ?
C49 C50A C51A 120.0(7) . . ?
C49 C50A H50A 107.3 . . ?
C51A C50A H50A 107.3 . . ?
C49 C50A H50B 107.3 . . ?
C51A C50A H50B 107.3 . . ?
H50A C50A H50B 106.9 . . ?
C50A C51A C52A 104.4(10) . . ?
C50A C51A H51A 110.9 . . ?
C52A C51A H51A 110.9 . . ?
C50A C51A H51B 110.9 . . ?
C52A C51A H51B 110.9 . . ?
H51A C51A H51B 108.9 . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C52B C51B H51C 105.6 . . ?
C52B C51B H51D 105.7 . . ?
H51C C51B H51D 106.1 . . ?
C51B C52B H52D 109.4 . . ?
C51B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51B C52B H52F 109.4 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N40 C53 C54 117.4(5) . . ?
N40 C53 H53A 108.0 . . ?
C54 C53 H53A 108.0 . . ?
N40 C53 H53B 107.9 . . ?
C54 C53 H53B 108.0 . . ?
H53A C53 H53B 107.2 . . ?
C55 C54 C53 113.0(5) . . ?
C55 C54 H54A 109.0 . . ?
C53 C54 H54A 109.0 . . ?
C55 C54 H54B 109.0 . . ?
C53 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
C56 C55 C54 113.2(7) . . ?
C56 C55 H55A 108.9 . . ?
C54 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C54 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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 N2 2.221(4) . ?
Mn1 N3 2.240(5) . ?
Mn1 N1 2.243(4) . ?
Mn2 N6 2.200(5) . ?
Mn2 N5 2.241(4) . ?
Mn2 N4 2.248(4) . ?
Mn3 N7 2.208(4) . ?
Mn3 N9 2.221(5) . ?
Mn3 N8 2.242(4) . ?
Mn4 N10 2.205(4) . ?
Mn4 N12 2.222(4) . ?
Mn4 N11 2.235(5) . ?
N1 C1 1.141(6) . ?
N2 C2 1.137(6) . ?
N3 C3 1.093(7) . ?
N4 C4 1.092(6) . ?
N5 C5 1.125(6) . ?
N6 C6 1.141(7) . ?
N7 C7 1.141(6) . ?
N8 C8 1.155(6) . ?
N9 C9 1.111(7) . ?
N10 C10 1.132(6) . ?
N11 C11 1.153(6) . ?
N12 C12 1.124(6) . ?
N13A C1 1.322(9) . ?
N13A C8 1.374(9) 3_546 ?
N13B C8 1.293(7) 3_546 ?
N13B C1 1.342(7) . ?
N14 C11 1.315(7) 2_665 ?
N14 C2 1.317(7) . ?
N15A C4 1.319(13) . ?
N15A C3 1.372(14) . ?
N15B C3 1.311(9) . ?
N15B C4 1.348(8) . ?
N16A C5 1.328(9) . ?
N16A C12 1.376(9) 3_545 ?
N16B C5 1.344(7) . ?
N16B C12 1.350(7) 3_545 ?
N17A C7 1.311(8) . ?
N17A C6 1.385(9) . ?
N17B C6 1.296(13) . ?
N17B C7 1.339(13) . ?
N18 C9 1.279(8) . ?
N18 C10 1.297(7) . ?
C8 N13B 1.293(7) 3_556 ?
C8 N13A 1.374(9) 3_556 ?
C11 N14 1.315(7) 2_665 ?
C12 N16B 1.350(7) 3 ?
C12 N16A 1.376(9) 3 ?
N20 C21 1.511(5) . ?
N20 C29 1.513(6) . ?
N20 C25 1.522(6) . ?
N20 C33 1.551(7) . ?
C21 C22A 1.467(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22A C23A 1.733(10) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C23A C24A 1.597(13) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C23B C24B 1.490(17) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C24B H24A 0.9600 . ?
C24B H24B 0.9600 . ?
C24B H24C 0.9600 . ?
C25 C26A 1.514(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26A C27A 1.508(11) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C27A C28A 1.462(12) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C27B C28B 1.454(13) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29 C30 1.510(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.563(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.371(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.499(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.476(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.500(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N40 C41 1.488(6) . ?
N40 C53 1.489(7) . ?
N40 C49 1.531(6) . ?
N40 C45 1.536(6) . ?
C41 C42 1.545(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43A 1.432(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43A C44A 1.650(10) . ?
C43A H43A 0.9700 . ?
C43A H43B 0.9700 . ?
C44A H44A 0.9600 . ?
C44A H44B 0.9600 . ?
C44A H44C 0.9600 . ?
C44B H44D 0.9600 . ?
C44B H44E 0.9600 . ?
C44B H44F 0.9600 . ?
C45 C46A 1.518(6) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46A C47A 1.591(9) . ?
C46A H46A 0.9700 . ?
C46A H46B 0.9700 . ?
C47A C48A 1.532(11) . ?
C47A H47A 0.9700 . ?
C47A H47B 0.9700 . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
C47B C48B 1.541(17) . ?
C47B H47C 0.9700 . ?
C47B H47D 0.9700 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
C49 C50A 1.503(8) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50A C51A 1.513(11) . ?
C50A H50A 0.9700 . ?
C50A H50B 0.9700 . ?
C51A C52A 1.607(13) . ?
C51A H51A 0.9700 . ?
C51A H51B 0.9700 . ?
C52A H52A 0.9600 . ?
C52A H52B 0.9600 . ?
C52A H52C 0.9600 . ?
C51B C52B 1.333(17) . ?
C51B H51C 0.9700 . ?
C51B H51D 0.9700 . ?
C52B H52D 0.9600 . ?
C52B H52E 0.9600 . ?
C52B H52F 0.9600 . ?
C53 C54 1.522(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.500(8) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.494(9) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C29 N20 C21 C22A 176.4(5) . . . . ?
C25 N20 C21 C22A -62.0(6) . . . . ?
C33 N20 C21 C22A 56.6(6) . . . . ?
N20 C21 C22A C23A 164.6(5) . . . . ?
C21 C22A C23A C24A 169.2(6) . . . . ?
C21 N20 C25 C26A -59.8(7) . . . . ?
C29 N20 C25 C26A 60.0(7) . . . . ?
C33 N20 C25 C26A 178.5(6) . . . . ?
N20 C25 C26A C27A -160.8(7) . . . . ?
C25 C26A C27A C28A 174.2(9) . . . . ?
C21 N20 C29 C30 -178.0(5) . . . . ?
C25 N20 C29 C30 60.0(6) . . . . ?
C33 N20 C29 C30 -56.8(6) . . . . ?
N20 C29 C30 C31 176.3(6) . . . . ?
C29 C30 C31 C32 68.0(10) . . . . ?
C21 N20 C33 C34 57.7(7) . . . . ?
C29 N20 C33 C34 -61.2(7) . . . . ?
C25 N20 C33 C34 179.3(6) . . . . ?
N20 C33 C34 C35 171.7(6) . . . . ?
C33 C34 C35 C36 -179.3(8) . . . . ?
C53 N40 C41 C42 57.3(6) . . . . ?
C49 N40 C41 C42 -62.9(6) . . . . ?
C45 N40 C41 C42 177.3(5) . . . . ?
N40 C41 C42 C43A 172.3(4) . . . . ?
C41 C42 C43A C44A 169.5(6) . . . . ?
C41 N40 C45 C46A -177.5(5) . . . . ?
C53 N40 C45 C46A -57.1(6) . . . . ?
C49 N40 C45 C46A 63.9(7) . . . . ?
N40 C45 C46A C47A 174.8(5) . . . . ?
C45 C46A C47A C48A 74.4(9) . . . . ?
C41 N40 C49 C50A -54.5(8) . . . . ?
C53 N40 C49 C50A -176.3(6) . . . . ?
C45 N40 C49 C50A 61.5(7) . . . . ?
N40 C49 C50A C51A 179.2(7) . . . . ?
C49 C50A C51A C52A 124.2(10) . . . . ?
C41 N40 C53 C54 54.6(7) . . . . ?
C49 N40 C53 C54 175.3(5) . . . . ?
C45 N40 C53 C54 -62.2(6) . . . . ?
N40 C53 C54 C55 169.9(5) . . . . ?
C53 C54 C55 C56 176.6(6) . . . . ?
