# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound1S
_database_code_depnum_ccdc_archive 'CCDC 1436856'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2015-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C147.50 H173.50 Mn N4'
_chemical_formula_weight         2057.34

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.7667(4)
_cell_length_b                   19.5336(5)
_cell_length_c                   20.8577(5)
_cell_angle_alpha                72.130(2)
_cell_angle_beta                 67.919(2)
_cell_angle_gamma                78.661(2)
_cell_volume                     6356.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue-green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2223
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   'SCALE3 ABSPACK'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Gemini Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            97371
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         26.00
_reflns_number_total             24925
_reflns_number_gt                18851
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 Three molecules of hexane of crystallisation were located in the asymmetric
 unit. The carbon atoms of two were refined anisotropically, while those of 
 the third were refined isotropically with the carbon and hydrogen atoms being
 set at 25% occupancy.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1156P)²+3.6401P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24925
_refine_ls_number_parameters     1412
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.2003
_refine_ls_wR_factor_gt          0.1776
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.59022(2) 0.231358(17) 0.764848(17) 0.01970(10) Uani 1 1 d . . .
N1 N 0.68123(11) 0.20672(10) 0.81202(10) 0.0205(4) Uani 1 1 d . . .
N2 N 0.68265(11) 0.14333(10) 0.74036(10) 0.0211(4) Uani 1 1 d . . .
N3 N 0.52087(11) 0.33656(10) 0.74750(10) 0.0230(4) Uani 1 1 d . . .
N4 N 0.46497(11) 0.23396(10) 0.78482(10) 0.0197(4) Uani 1 1 d . . .
C1 C 0.71944(13) 0.15088(12) 0.78303(11) 0.0195(4) Uani 1 1 d . . .
C2 C 0.78865(14) 0.09838(12) 0.80516(12) 0.0226(5) Uani 1 1 d . . .
C3 C 0.83085(18) 0.04366(17) 0.76050(17) 0.0436(7) Uani 1 1 d . . .
H3A H 0.8740 0.0137 0.7778 0.065 Uiso 1 1 calc R . .
H3B H 0.8548 0.0694 0.7102 0.065 Uiso 1 1 calc R . .
H3C H 0.7908 0.0129 0.7650 0.065 Uiso 1 1 calc R . .
C4 C 0.85664(16) 0.13682(15) 0.80379(17) 0.0396(7) Uani 1 1 d . . .
H4A H 0.8345 0.1650 0.8396 0.059 Uiso 1 1 calc R . .
H4B H 0.8789 0.1692 0.7562 0.059 Uiso 1 1 calc R . .
H4C H 0.9000 0.1009 0.8148 0.059 Uiso 1 1 calc R . .
C5 C 0.74895(17) 0.05572(16) 0.88299(14) 0.0390(6) Uani 1 1 d . . .
H5A H 0.7018 0.0340 0.8867 0.059 Uiso 1 1 calc R . .
H5B H 0.7311 0.0884 0.9144 0.059 Uiso 1 1 calc R . .
H5C H 0.7887 0.0176 0.8974 0.059 Uiso 1 1 calc R . .
C6 C 0.71146(13) 0.24208(11) 0.84654(12) 0.0198(4) Uani 1 1 d . . .
C7 C 0.67909(13) 0.23190(12) 0.92106(12) 0.0205(4) Uani 1 1 d . . .
C8 C 0.71154(14) 0.26723(12) 0.95315(12) 0.0218(5) Uani 1 1 d . . .
H8 H 0.6913 0.2589 1.0038 0.026 Uiso 1 1 calc R . .
C9 C 0.77183(14) 0.31364(12) 0.91334(12) 0.0220(5) Uani 1 1 d . . .
C10 C 0.79718(14) 0.32765(12) 0.83892(12) 0.0230(5) Uani 1 1 d . . .
H10 H 0.8353 0.3624 0.8106 0.028 Uiso 1 1 calc R . .
C11 C 0.76908(14) 0.29292(12) 0.80474(12) 0.0219(5) Uani 1 1 d . . .
C12 C 0.60996(14) 0.18468(12) 0.96625(12) 0.0229(5) Uani 1 1 d . . .
H12 H 0.6104 0.1510 0.9384 0.028 Uiso 1 1 calc R . .
C13 C 0.52736(15) 0.22995(14) 0.97960(14) 0.0329(6) Uani 1 1 d . . .
H13A H 0.5257 0.2651 1.0052 0.049 Uiso 1 1 calc R . .
H13B H 0.4836 0.1982 1.0085 0.049 Uiso 1 1 calc R . .
H13C H 0.5199 0.2556 0.9337 0.049 Uiso 1 1 calc R . .
C14 C 0.61808(17) 0.13853(15) 1.03738(14) 0.0349(6) Uani 1 1 d . . .
H14A H 0.6710 0.1097 1.0286 0.052 Uiso 1 1 calc R . .
H14B H 0.5742 0.1063 1.0619 0.052 Uiso 1 1 calc R . .
H14C H 0.6142 0.1699 1.0674 0.052 Uiso 1 1 calc R . .
C15 C 0.80093(15) 0.31056(14) 0.72318(13) 0.0293(5) Uani 1 1 d . . .
H15 H 0.7983 0.2664 0.7096 0.035 Uiso 1 1 calc R . .
C16 C 0.88982(17) 0.32855(17) 0.68963(15) 0.0403(6) Uani 1 1 d . . .
H16A H 0.9106 0.3276 0.6392 0.060 Uiso 1 1 calc R . .
H16B H 0.9228 0.2928 0.7152 0.060 Uiso 1 1 calc R . .
H16C H 0.8930 0.3768 0.6930 0.060 Uiso 1 1 calc R . .
C17 C 0.7465(2) 0.3699(2) 0.69272(16) 0.0528(8) Uani 1 1 d . . .
H17A H 0.6902 0.3568 0.7144 0.079 Uiso 1 1 calc R . .
H17B H 0.7644 0.3768 0.6408 0.079 Uiso 1 1 calc R . .
H17C H 0.7494 0.4148 0.7031 0.079 Uiso 1 1 calc R . .
C18 C 0.81557(15) 0.35067(12) 0.94408(12) 0.0250(5) Uani 1 1 d . . .
C19 C 0.90586(15) 0.32021(13) 0.92795(13) 0.0268(5) Uani 1 1 d . . .
C20 C 0.95497(16) 0.34433(14) 0.95441(15) 0.0343(6) Uani 1 1 d . . .
H20 H 0.9318 0.3786 0.9822 0.041 Uiso 1 1 calc R . .
C21 C 1.03626(18) 0.31931(16) 0.94092(17) 0.0430(7) Uani 1 1 d . . .
H21 H 1.0684 0.3374 0.9585 0.052 Uiso 1 1 calc R . .
C22 C 1.07149(18) 0.26814(17) 0.90203(17) 0.0446(7) Uani 1 1 d . . .
H22 H 1.1275 0.2511 0.8927 0.054 Uiso 1 1 calc R . .
C23 C 1.02394(17) 0.24241(16) 0.87710(16) 0.0401(6) Uani 1 1 d . . .
H23 H 1.0471 0.2067 0.8511 0.048 Uiso 1 1 calc R . .
C24 C 0.94253(16) 0.26808(14) 0.88964(14) 0.0312(5) Uani 1 1 d . . .
H24 H 0.9110 0.2497 0.8717 0.037 Uiso 1 1 calc R . .
C25 C 0.80846(16) 0.43191(13) 0.90565(13) 0.0284(5) Uani 1 1 d . . .
C26 C 0.87501(18) 0.47074(15) 0.86189(15) 0.0386(6) Uani 1 1 d . . .
H26 H 0.9284 0.4486 0.8590 0.046 Uiso 1 1 calc R . .
C27 C 0.8652(2) 0.54141(16) 0.82205(18) 0.0511(8) Uani 1 1 d . . .
H27 H 0.9117 0.5670 0.7927 0.061 Uiso 1 1 calc R . .
C28 C 0.7883(2) 0.57435(16) 0.82507(18) 0.0516(8) Uani 1 1 d . . .
H28 H 0.7817 0.6223 0.7971 0.062 Uiso 1 1 calc R . .
C29 C 0.7210(2) 0.53738(15) 0.86889(19) 0.0484(8) Uani 1 1 d . . .
H29 H 0.6677 0.5601 0.8720 0.058 Uiso 1 1 calc R . .
C30 C 0.73131(18) 0.46661(14) 0.90869(16) 0.0367(6) Uani 1 1 d . . .
H30 H 0.6846 0.4415 0.9386 0.044 Uiso 1 1 calc R . .
C31 C 0.77780(14) 0.33566(13) 1.02672(13) 0.0265(5) Uani 1 1 d . . .
C32 C 0.73731(15) 0.38808(14) 1.06299(14) 0.0318(6) Uani 1 1 d . . .
H32 H 0.7292 0.4365 1.0369 0.038 Uiso 1 1 calc R . .
C33 C 0.70839(17) 0.37036(16) 1.13754(15) 0.0389(6) Uani 1 1 d . . .
H33 H 0.6811 0.4071 1.1616 0.047 Uiso 1 1 calc R . .
C34 C 0.71866(17) 0.30052(16) 1.17704(14) 0.0384(6) Uani 1 1 d . . .
H34 H 0.6985 0.2889 1.2279 0.046 Uiso 1 1 calc R . .
C35 C 0.75870(17) 0.24767(16) 1.14160(14) 0.0370(6) Uani 1 1 d . . .
H35 H 0.7658 0.1991 1.1680 0.044 Uiso 1 1 calc R . .
C36 C 0.78845(17) 0.26548(14) 1.06758(14) 0.0333(6) Uani 1 1 d . . .
H36 H 0.8170 0.2288 1.0439 0.040 Uiso 1 1 calc R . .
C37 C 0.70841(13) 0.09603(12) 0.69410(11) 0.0197(4) Uani 1 1 d . . .
C38 C 0.75957(14) 0.12019(12) 0.62341(12) 0.0227(5) Uani 1 1 d . . .
C39 C 0.78305(14) 0.07506(12) 0.57721(12) 0.0230(5) Uani 1 1 d . . .
H39 H 0.8186 0.0917 0.5296 0.028 Uiso 1 1 calc R . .
C40 C 0.75640(13) 0.00673(12) 0.59836(12) 0.0214(5) Uani 1 1 d . . .
C41 C 0.70354(13) -0.01536(12) 0.66869(12) 0.0211(5) Uani 1 1 d . . .
H41 H 0.6841 -0.0617 0.6845 0.025 Uiso 1 1 calc R . .
C42 C 0.67824(13) 0.02774(12) 0.71645(11) 0.0207(4) Uani 1 1 d . . .
C43 C 0.79109(16) 0.19472(13) 0.59484(13) 0.0309(6) Uani 1 1 d . . .
H43 H 0.7698 0.2187 0.6351 0.037 Uiso 1 1 calc R . .
C44 C 0.8826(2) 0.19229(19) 0.5677(3) 0.0742(13) Uani 1 1 d . . .
H44A H 0.9037 0.1622 0.6057 0.111 Uiso 1 1 calc R . .
H44B H 0.8989 0.2414 0.5536 0.111 Uiso 1 1 calc R . .
H44C H 0.9050 0.1717 0.5263 0.111 Uiso 1 1 calc R . .
C45 C 0.7589(2) 0.24154(17) 0.5354(2) 0.0636(10) Uani 1 1 d . . .
H45A H 0.7767 0.2901 0.5202 0.095 Uiso 1 1 calc R . .
H45B H 0.6991 0.2445 0.5532 0.095 Uiso 1 1 calc R . .
H45C H 0.7801 0.2200 0.4945 0.095 Uiso 1 1 calc R . .
C46 C 0.61908(14) -0.00045(13) 0.79113(12) 0.0245(5) Uani 1 1 d . . .
H46 H 0.6167 0.0319 0.8210 0.029 Uiso 1 1 calc R . .
C47 C 0.53394(15) 0.00268(15) 0.78881(14) 0.0339(6) Uani 1 1 d . . .
H47A H 0.5157 0.0527 0.7687 0.051 Uiso 1 1 calc R . .
H47B H 0.4963 -0.0149 0.8374 0.051 Uiso 1 1 calc R . .
H47C H 0.5350 -0.0277 0.7588 0.051 Uiso 1 1 calc R . .
C48 C 0.64521(18) -0.07747(15) 0.82753(14) 0.0384(6) Uani 1 1 d . . .
H48A H 0.6405 -0.1112 0.8031 0.058 Uiso 1 1 calc R . .
H48B H 0.6099 -0.0900 0.8778 0.058 Uiso 1 1 calc R . .
H48C H 0.7019 -0.0804 0.8250 0.058 Uiso 1 1 calc R . .
C49 C 0.78548(14) -0.04616(12) 0.54970(12) 0.0224(5) Uani 1 1 d . . .
C50 C 0.85291(14) -0.01384(13) 0.47943(12) 0.0242(5) Uani 1 1 d . . .
C51 C 0.83119(16) 0.04257(14) 0.42785(13) 0.0299(5) Uani 1 1 d . . .
H51 H 0.7754 0.0602 0.4368 0.036 Uiso 1 1 calc R . .
C52 C 0.88877(18) 0.07357(15) 0.36396(14) 0.0365(6) Uani 1 1 d . . .
H52 H 0.8727 0.1118 0.3293 0.044 Uiso 1 1 calc R . .
C53 C 0.97057(18) 0.04796(16) 0.35115(15) 0.0406(7) Uani 1 1 d . . .
H53 H 1.0108 0.0686 0.3075 0.049 Uiso 1 1 calc R . .
C54 C 0.99272(17) -0.00694(16) 0.40161(15) 0.0401(7) Uani 1 1 d . . .
H54 H 1.0486 -0.0241 0.3930 0.048 Uiso 1 1 calc R . .
C55 C 0.93442(15) -0.03776(14) 0.46522(13) 0.0313(6) Uani 1 1 d . . .
H55 H 0.9509 -0.0760 0.4996 0.038 Uiso 1 1 calc R . .
C56 C 0.81897(14) -0.11877(13) 0.59049(12) 0.0247(5) Uani 1 1 d . . .
C57 C 0.86235(17) -0.11882(14) 0.63409(14) 0.0349(6) Uani 1 1 d . . .
H57 H 0.8674 -0.0742 0.6409 0.042 Uiso 1 1 calc R . .
C58 C 0.89817(19) -0.18198(16) 0.66770(16) 0.0426(7) Uani 1 1 d . . .
H58 H 0.9276 -0.1801 0.6968 0.051 Uiso 1 1 calc R . .
C59 C 0.89150(18) -0.24754(15) 0.65931(16) 0.0405(6) Uani 1 1 d . . .
H59 H 0.9162 -0.2909 0.6822 0.049 Uiso 1 1 calc R . .
C60 C 0.84851(18) -0.24891(15) 0.61729(17) 0.0421(7) Uani 1 1 d . . .
H60 H 0.8435 -0.2938 0.6111 0.051 Uiso 1 1 calc R . .
C61 C 0.81216(16) -0.18552(14) 0.58361(14) 0.0332(6) Uani 1 1 d . . .
H61 H 0.7820 -0.1880 0.5553 0.040 Uiso 1 1 calc R . .
C62 C 0.71536(14) -0.05816(12) 0.52795(12) 0.0232(5) Uani 1 1 d . . .
C63 C 0.73592(15) -0.08824(13) 0.46986(13) 0.0286(5) Uani 1 1 d . . .
H63 H 0.7917 -0.1007 0.4455 0.034 Uiso 1 1 calc R . .
C64 C 0.67712(16) -0.10014(14) 0.44724(13) 0.0316(6) Uani 1 1 d . . .
H64 H 0.6926 -0.1207 0.4078 0.038 Uiso 1 1 calc R . .
C65 C 0.59562(16) -0.08221(14) 0.48187(14) 0.0329(6) Uani 1 1 d . . .
H65 H 0.5549 -0.0899 0.4662 0.039 Uiso 1 1 calc R . .
C66 C 0.57408(16) -0.05289(14) 0.53963(14) 0.0324(6) Uani 1 1 d . . .
H66 H 0.5182 -0.0410 0.5641 0.039 Uiso 1 1 calc R . .
C67 C 0.63354(15) -0.04070(13) 0.56222(13) 0.0269(5) Uani 1 1 d . . .
H67 H 0.6177 -0.0201 0.6017 0.032 Uiso 1 1 calc R . .
C68 C 0.45112(13) 0.30691(12) 0.76872(11) 0.0210(5) Uani 1 1 d . . .
C69 C 0.36382(14) 0.34747(13) 0.78128(13) 0.0270(5) Uani 1 1 d . . .
C70 C 0.36117(16) 0.43017(13) 0.75307(14) 0.0314(5) Uani 1 1 d . . .
H70A H 0.3043 0.4508 0.7623 0.047 Uiso 1 1 calc R . .
H70B H 0.3910 0.4430 0.7014 0.047 Uiso 1 1 calc R . .
H70C H 0.3865 0.4494 0.7775 0.047 Uiso 1 1 calc R . .
C71 C 0.31924(16) 0.32855(14) 0.86233(14) 0.0349(6) Uani 1 1 d . . .
H71A H 0.2666 0.3577 0.8732 0.052 Uiso 1 1 calc R . .
H71B H 0.3524 0.3387 0.8862 0.052 Uiso 1 1 calc R . .
H71C H 0.3102 0.2772 0.8795 0.052 Uiso 1 1 calc R . .
C72 C 0.31363(17) 0.32398(15) 0.74635(17) 0.0391(6) Uani 1 1 d . . .
H72A H 0.3058 0.2725 0.7675 0.059 Uiso 1 1 calc R . .
H72B H 0.3429 0.3322 0.6948 0.059 Uiso 1 1 calc R . .
H72C H 0.2604 0.3523 0.7547 0.059 Uiso 1 1 calc R . .
C73 C 0.53389(13) 0.41077(12) 0.72732(12) 0.0221(5) Uani 1 1 d . . .
C74 C 0.56479(14) 0.44512(12) 0.65358(12) 0.0250(5) Uani 1 1 d . . .
C75 C 0.57831(15) 0.51757(12) 0.63304(12) 0.0250(5) Uani 1 1 d . . .
H75 H 0.5975 0.5412 0.5835 0.030 Uiso 1 1 calc R . .
C76 C 0.56474(14) 0.55688(12) 0.68274(12) 0.0231(5) Uani 1 1 d . . .
C77 C 0.54115(14) 0.52080(12) 0.75392(12) 0.0243(5) Uani 1 1 d . . .
H77 H 0.5352 0.5460 0.7881 0.029 Uiso 1 1 calc R . .
C78 C 0.52554(14) 0.44812(12) 0.77786(12) 0.0231(5) Uani 1 1 d . . .
C79 C 0.58313(17) 0.40449(13) 0.59675(13) 0.0313(6) Uani 1 1 d . . .
H79 H 0.5987 0.3528 0.6178 0.038 Uiso 1 1 calc R . .
C80 C 0.65494(18) 0.43175(16) 0.52876(14) 0.0402(6) Uani 1 1 d . . .
H80A H 0.6394 0.4807 0.5038 0.060 Uiso 1 1 calc R . .
H80B H 0.6690 0.3995 0.4972 0.060 Uiso 1 1 calc R . .
H80C H 0.7022 0.4324 0.5420 0.060 Uiso 1 1 calc R . .
C81 C 0.50870(19) 0.40648(17) 0.57628(15) 0.0433(7) Uani 1 1 d . . .
H81A H 0.4660 0.3814 0.6180 0.065 Uiso 1 1 calc R . .
H81B H 0.5241 0.3825 0.5376 0.065 Uiso 1 1 calc R . .
H81C H 0.4882 0.4568 0.5601 0.065 Uiso 1 1 calc R . .
C82 C 0.50088(15) 0.41329(13) 0.85788(13) 0.0280(5) Uani 1 1 d . . .
H82 H 0.4887 0.3627 0.8666 0.034 Uiso 1 1 calc R . .
C83 C 0.57194(17) 0.40991(14) 0.88315(14) 0.0344(6) Uani 1 1 d . . .
H83A H 0.6192 0.3817 0.8573 0.052 Uiso 1 1 calc R . .
H83B H 0.5563 0.3869 0.9346 0.052 Uiso 1 1 calc R . .
H83C H 0.5859 0.4590 0.8738 0.052 Uiso 1 1 calc R . .
C84 C 0.42484(17) 0.45291(14) 0.90252(14) 0.0350(6) Uani 1 1 d . . .
H84A H 0.4363 0.5020 0.8963 0.052 Uiso 1 1 calc R . .
H84B H 0.4108 0.4268 0.9532 0.052 Uiso 1 1 calc R . .
H84C H 0.3790 0.4551 0.8864 0.052 Uiso 1 1 calc R . .
C85 C 0.57732(14) 0.63850(12) 0.65361(12) 0.0236(5) Uani 1 1 d . . .
C86 C 0.50779(14) 0.67937(13) 0.62522(12) 0.0250(5) Uani 1 1 d . . .
C87 C 0.50324(15) 0.75466(13) 0.60047(12) 0.0274(5) Uani 1 1 d . . .
H87 H 0.5441 0.7798 0.6002 0.033 Uiso 1 1 calc R . .
C88 C 0.44079(16) 0.79353(14) 0.57640(13) 0.0316(6) Uani 1 1 d . . .
H88 H 0.4401 0.8446 0.5587 0.038 Uiso 1 1 calc R . .
C89 C 0.37932(17) 0.75873(16) 0.57784(14) 0.0373(6) Uani 1 1 d . . .
H89 H 0.3363 0.7855 0.5615 0.045 Uiso 1 1 calc R . .
C90 C 0.38147(17) 0.68467(16) 0.60328(16) 0.0396(6) Uani 1 1 d . . .
H90 H 0.3392 0.6603 0.6051 0.048 Uiso 1 1 calc R . .
C91 C 0.44493(16) 0.64521(14) 0.62638(14) 0.0334(6) Uani 1 1 d . . .
H91 H 0.4456 0.5941 0.6432 0.040 Uiso 1 1 calc R . .
C92 C 0.57409(15) 0.67222(12) 0.71295(12) 0.0233(5) Uani 1 1 d . . .
C93 C 0.50041(16) 0.67701(13) 0.76896(13) 0.0282(5) Uani 1 1 d . . .
H93 H 0.4537 0.6596 0.7696 0.034 Uiso 1 1 calc R . .
C94 C 0.49404(17) 0.70652(13) 0.82339(13) 0.0325(6) Uani 1 1 d . . .
H94 H 0.4436 0.7082 0.8613 0.039 Uiso 1 1 calc R . .
C95 C 0.56058(18) 0.73358(15) 0.82297(14) 0.0376(6) Uani 1 1 d . . .
H95 H 0.5565 0.7533 0.8607 0.045 Uiso 1 1 calc R . .
C96 C 0.63363(18) 0.73148(15) 0.76642(15) 0.0384(6) Uani 1 1 d . . .
H96 H 0.6795 0.7511 0.7646 0.046 Uiso 1 1 calc R . .
C97 C 0.63970(16) 0.70074(13) 0.71243(14) 0.0308(5) Uani 1 1 d . . .
H97 H 0.6901 0.6993 0.6743 0.037 Uiso 1 1 calc R . .
C98 C 0.66290(14) 0.64392(12) 0.59500(12) 0.0250(5) Uani 1 1 d . . .
C99 C 0.72807(16) 0.59655(14) 0.60995(15) 0.0342(6) Uani 1 1 d . . .
H99 H 0.7184 0.5621 0.6550 0.041 Uiso 1 1 calc R . .
C100 C 0.80590(18) 0.59893(16) 0.56063(17) 0.0425(7) Uani 1 1 d . . .
H100 H 0.8490 0.5659 0.5716 0.051 Uiso 1 1 calc R . .
C101 C 0.82138(18) 0.64958(18) 0.49492(17) 0.0482(8) Uani 1 1 d . . .
H101 H 0.8750 0.6517 0.4609 0.058 Uiso 1 1 calc R . .
C102 C 0.75832(19) 0.69650(18) 0.47966(16) 0.0481(7) Uani 1 1 d . . .
H102 H 0.7687 0.7315 0.4349 0.058 Uiso 1 1 calc R . .
C103 C 0.67973(17) 0.69347(15) 0.52872(13) 0.0353(6) Uani 1 1 d . . .
H103 H 0.6368 0.7259 0.5167 0.042 Uiso 1 1 calc R . .
C104 C 0.41202(13) 0.18462(11) 0.79157(11) 0.0195(4) Uani 1 1 d . . .
C105 C 0.36878(13) 0.14300(12) 0.85881(12) 0.0210(5) Uani 1 1 d . . .
C106 C 0.31373(14) 0.09779(12) 0.86387(12) 0.0222(5) Uani 1 1 d . . .
H106 H 0.2826 0.0712 0.9098 0.027 Uiso 1 1 calc R . .
C107 C 0.30333(13) 0.09059(11) 0.80373(12) 0.0202(4) Uani 1 1 d . . .
C108 C 0.35486(13) 0.12525(12) 0.73701(12) 0.0215(5) Uani 1 1 d . . .
H108 H 0.3533 0.1161 0.6954 0.026 Uiso 1 1 calc R . .
C109 C 0.40826(13) 0.17254(12) 0.72926(11) 0.0201(4) Uani 1 1 d . . .
C110 C 0.38251(14) 0.14448(13) 0.92624(12) 0.0251(5) Uani 1 1 d . . .
H110 H 0.4025 0.1922 0.9171 0.030 Uiso 1 1 calc R . .
C111 C 0.30529(17) 0.13715(16) 0.99182(13) 0.0370(6) Uani 1 1 d . . .
H11A H 0.2880 0.0885 1.0055 0.055 Uiso 1 1 calc R . .
H11B H 0.2620 0.1730 0.9806 0.055 Uiso 1 1 calc R . .
H11C H 0.3163 0.1452 1.0315 0.055 Uiso 1 1 calc R . .
C112 C 0.44923(18) 0.08552(15) 0.94081(15) 0.0387(6) Uani 1 1 d . . .
H11D H 0.4604 0.0889 0.9823 0.058 Uiso 1 1 calc R . .
H11E H 0.4991 0.0919 0.8988 0.058 Uiso 1 1 calc R . .
H11F H 0.4310 0.0380 0.9507 0.058 Uiso 1 1 calc R . .
C113 C 0.46219(15) 0.20959(13) 0.65484(12) 0.0279(5) Uani 1 1 d . . .
H113 H 0.4810 0.2528 0.6586 0.033 Uiso 1 1 calc R . .
C114 C 0.41905(16) 0.23555(14) 0.59956(13) 0.0298(5) Uani 1 1 d . . .
H11G H 0.4066 0.1937 0.5900 0.045 Uiso 1 1 calc R . .
H11H H 0.4546 0.2648 0.5551 0.045 Uiso 1 1 calc R . .
H11I H 0.3683 0.2648 0.6181 0.045 Uiso 1 1 calc R . .
C115 C 0.53770(17) 0.1589(2) 0.62833(15) 0.0499(8) Uani 1 1 d . . .
H11J H 0.5680 0.1453 0.6618 0.075 Uiso 1 1 calc R . .
H11K H 0.5726 0.1836 0.5809 0.075 Uiso 1 1 calc R . .
H11L H 0.5208 0.1155 0.6254 0.075 Uiso 1 1 calc R . .
C116 C 0.24078(14) 0.04261(12) 0.80748(12) 0.0217(5) Uani 1 1 d . . .
C117 C 0.18683(13) 0.01315(12) 0.88601(12) 0.0223(5) Uani 1 1 d . . .
C118 C 0.13660(14) 0.06264(14) 0.92360(13) 0.0280(5) Uani 1 1 d . . .
H118 H 0.1363 0.1127 0.9002 0.034 Uiso 1 1 calc R . .
C119 C 0.08732(15) 0.04049(15) 0.99410(14) 0.0325(6) Uani 1 1 d . . .
H119 H 0.0540 0.0753 1.0186 0.039 Uiso 1 1 calc R . .
C120 C 0.08624(15) -0.03188(16) 1.02908(14) 0.0343(6) Uani 1 1 d . . .
H120 H 0.0523 -0.0473 1.0776 0.041 Uiso 1 1 calc R . .
C121 C 0.13518(16) -0.08159(15) 0.99257(14) 0.0349(6) Uani 1 1 d . . .
H121 H 0.1349 -0.1316 1.0162 0.042 Uiso 1 1 calc R . .
C122 C 0.18493(15) -0.05954(13) 0.92167(13) 0.0281(5) Uani 1 1 d . . .
H122 H 0.2180 -0.0946 0.8974 0.034 Uiso 1 1 calc R . .
C123 C 0.29300(14) -0.01865(12) 0.77303(12) 0.0220(5) Uani 1 1 d . . .
C124 C 0.35443(14) -0.05756(13) 0.79960(12) 0.0254(5) Uani 1 1 d . . .
H124 H 0.3622 -0.0457 0.8374 0.030 Uiso 1 1 calc R . .
C125 C 0.40408(15) -0.11293(13) 0.77213(13) 0.0296(5) Uani 1 1 d . . .
H125 H 0.4453 -0.1387 0.7913 0.035 Uiso 1 1 calc R . .
C126 C 0.39428(17) -0.13108(14) 0.71714(14) 0.0355(6) Uani 1 1 d . . .
H126 H 0.4277 -0.1699 0.6989 0.043 Uiso 1 1 calc R . .
C127 C 0.33540(18) -0.09213(15) 0.68915(14) 0.0380(6) Uani 1 1 d . . .
H127 H 0.3291 -0.1036 0.6505 0.046 Uiso 1 1 calc R . .
C128 C 0.28478(16) -0.03620(14) 0.71645(13) 0.0299(5) Uani 1 1 d . . .
H128 H 0.2445 -0.0099 0.6963 0.036 Uiso 1 1 calc R . .
C129 C 0.18181(14) 0.08599(13) 0.76770(12) 0.0230(5) Uani 1 1 d . . .
C130 C 0.12292(15) 0.04931(15) 0.76548(14) 0.0324(6) Uani 1 1 d . . .
H130 H 0.1191 -0.0003 0.7901 0.039 Uiso 1 1 calc R . .
C131 C 0.07008(16) 0.08390(17) 0.72809(16) 0.0400(7) Uani 1 1 d . . .
H131 H 0.0324 0.0573 0.7255 0.048 Uiso 1 1 calc R . .
C132 C 0.07185(17) 0.15646(17) 0.69472(14) 0.0410(7) Uani 1 1 d . . .
H132 H 0.0363 0.1800 0.6684 0.049 Uiso 1 1 calc R . .
C133 C 0.12593(16) 0.19471(16) 0.69990(14) 0.0364(6) Uani 1 1 d . . .
H133 H 0.1258 0.2453 0.6789 0.044 Uiso 1 1 calc R . .
C134 C 0.18074(15) 0.15991(13) 0.73560(13) 0.0284(5) Uani 1 1 d . . .
H134 H 0.2180 0.1870 0.7381 0.034 Uiso 1 1 calc R . .
C135 C 0.8769(3) 0.2876(3) 1.3250(3) 0.0925(14) Uani 1 1 d . . .
H13D H 0.8810 0.3207 1.3504 0.139 Uiso 1 1 calc R . .
H13E H 0.9088 0.2416 1.3372 0.139 Uiso 1 1 calc R . .
H13F H 0.8196 0.2791 1.3391 0.139 Uiso 1 1 calc R . .
C136 C 0.9098(3) 0.3209(3) 1.2446(3) 0.0861(13) Uani 1 1 d . . .
H13G H 0.9684 0.3270 1.2305 0.103 Uiso 1 1 calc R . .
H13H H 0.9055 0.2870 1.2195 0.103 Uiso 1 1 calc R . .
C137 C 0.8670(3) 0.3911(2) 1.2210(2) 0.0750(11) Uani 1 1 d . . .
H13I H 0.8724 0.4249 1.2456 0.090 Uiso 1 1 calc R . .
H13J H 0.8083 0.3848 1.2365 0.090 Uiso 1 1 calc R . .
C138 C 0.8968(3) 0.4255(2) 1.1406(2) 0.0708(11) Uani 1 1 d . . .
H13K H 0.9556 0.4316 1.1246 0.085 Uiso 1 1 calc R . .
H13L H 0.8907 0.3923 1.1157 0.085 Uiso 1 1 calc R . .
C139 C 0.8523(2) 0.4973(2) 1.1188(2) 0.0658(10) Uani 1 1 d . . .
H13M H 0.8623 0.5316 1.1405 0.079 Uiso 1 1 calc R . .
H13N H 0.7931 0.4920 1.1383 0.079 Uiso 1 1 calc R . .
C140 C 0.8768(3) 0.5287(2) 1.0392(2) 0.0666(10) Uani 1 1 d . . .
H14D H 0.9353 0.5346 1.0194 0.100 Uiso 1 1 calc R . .
H14E H 0.8461 0.5758 1.0290 0.100 Uiso 1 1 calc R . .
H14F H 0.8649 0.4961 1.0174 0.100 Uiso 1 1 calc R . .
C141 C 0.2727(3) 0.3053(2) 1.0680(2) 0.0735(12) Uani 1 1 d . . .
H14G H 0.2985 0.2884 1.0243 0.110 Uiso 1 1 calc R . .
H14H H 0.3136 0.3031 1.0897 0.110 Uiso 1 1 calc R . .
H14I H 0.2488 0.3552 1.0562 0.110 Uiso 1 1 calc R . .
C142 C 0.2062(2) 0.2574(2) 1.12045(18) 0.0621(9) Uani 1 1 d . . .
H14J H 0.1827 0.2733 1.1653 0.075 Uiso 1 1 calc R . .
H14K H 0.2312 0.2072 1.1320 0.075 Uiso 1 1 calc R . .
C143 C 0.1375(2) 0.2577(2) 1.09355(19) 0.0627(9) Uani 1 1 d . . .
H14L H 0.1618 0.2542 1.0433 0.075 Uiso 1 1 calc R . .
H14M H 0.1040 0.3046 1.0936 0.075 Uiso 1 1 calc R . .
C144 C 0.0817(3) 0.1972(2) 1.1367(2) 0.0687(10) Uani 1 1 d . . .
H14N H 0.1161 0.1507 1.1416 0.082 Uiso 1 1 calc R . .
H14O H 0.0527 0.2042 1.1854 0.082 Uiso 1 1 calc R . .
C145 C 0.0205(3) 0.1913(2) 1.1071(2) 0.0738(11) Uani 1 1 d . . .
H14P H 0.0492 0.1851 1.0581 0.089 Uiso 1 1 calc R . .
H14Q H -0.0148 0.2374 1.1031 0.089 Uiso 1 1 calc R . .
C146 C -0.0321(3) 0.1317(3) 1.1489(2) 0.0767(12) Uani 1 1 d . . .
H14R H 0.0020 0.0860 1.1563 0.115 Uiso 1 1 calc R . .
H14S H -0.0668 0.1290 1.1228 0.115 Uiso 1 1 calc R . .
H14T H -0.0665 0.1406 1.1954 0.115 Uiso 1 1 calc R . .
C147 C 0.9662(6) 0.3975(6) 0.4666(6) 0.036(2) Uiso 0.25 1 d PDU A 1
H14U H 0.9244 0.3660 0.5018 0.054 Uiso 0.25 1 calc PR A 1
H14V H 1.0023 0.4042 0.4896 0.054 Uiso 0.25 1 calc PR A 1
H14W H 0.9982 0.3752 0.4272 0.054 Uiso 0.25 1 calc PR A 1
C149 C 0.8692(9) 0.4660(6) 0.4012(8) 0.079(5) Uiso 0.25 1 d PDU A 1
H14$ H 0.8338 0.4269 0.4325 0.094 Uiso 0.25 1 calc PR A 1
H14 H 0.9026 0.4515 0.3566 0.094 Uiso 0.25 1 calc PR A 1
C148 C 0.925(2) 0.4710(8) 0.437(3) 0.254(19) Uiso 0.25 1 d PDU A 1
H1 H 0.8938 0.4935 0.4775 0.305 Uiso 0.25 1 calc PR A 1
H2 H 0.9678 0.5028 0.4030 0.305 Uiso 0.25 1 calc PR A 1
C150 C 0.8156(7) 0.5333(8) 0.3827(8) 0.125(8) Uiso 0.25 1 d PDU A 1
H15A H 0.7818 0.5485 0.4269 0.149 Uiso 0.25 1 calc PR A 1
H15B H 0.7783 0.5225 0.3625 0.149 Uiso 0.25 1 calc PR A 1
C151 C 0.8638(9) 0.5950(6) 0.3293(6) 0.066(4) Uiso 0.25 1 d PDU A 1
H15C H 0.8256 0.6374 0.3184 0.079 Uiso 0.25 1 calc PR A 1
H15D H 0.8978 0.6086 0.3510 0.079 Uiso 0.25 1 calc PR A 1
C152 C 0.9172(10) 0.5759(10) 0.2619(7) 0.086(5) Uiso 0.25 1 d PDU A 1
H15E H 0.9470 0.5285 0.2731 0.129 Uiso 0.25 1 calc PR A 1
H15F H 0.9560 0.6123 0.2336 0.129 Uiso 0.25 1 calc PR A 1
H15G H 0.8837 0.5742 0.2344 0.129 Uiso 0.25 1 calc PR A 1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N4 2.0974(18) . ?
Mn1 N1 2.1010(18) . ?
Mn1 N2 2.1708(18) . ?
Mn1 N3 2.1806(19) . ?
N1 C1 1.349(3) . ?
N1 C6 1.423(3) . ?
N2 C1 1.341(3) . ?
N2 C37 1.429(3) . ?
N3 C68 1.334(3) . ?
N3 C73 1.420(3) . ?
N4 C68 1.354(3) . ?
N4 C104 1.417(3) . ?
C1 C2 1.555(3) . ?
C2 C4 1.530(3) . ?
C2 C3 1.531(3) . ?
C2 C5 1.539(3) . ?
C6 C7 1.403(3) . ?
C6 C11 1.411(3) . ?
C7 C8 1.410(3) . ?
C7 C12 1.513(3) . ?
C8 C9 1.382(3) . ?
C9 C10 1.396(3) . ?
C9 C18 1.555(3) . ?
C10 C11 1.384(3) . ?
C11 C15 1.525(3) . ?
C12 C14 1.524(3) . ?
C12 C13 1.532(3) . ?
C15 C17 1.500(4) . ?
C15 C16 1.531(4) . ?
C18 C19 1.544(3) . ?
C18 C25 1.547(3) . ?
C18 C31 1.551(3) . ?
C19 C24 1.395(3) . ?
C19 C20 1.404(3) . ?
C20 C21 1.380(4) . ?
C21 C22 1.385(4) . ?
C22 C23 1.376(4) . ?
C23 C24 1.387(4) . ?
C25 C26 1.387(4) . ?
C25 C30 1.392(4) . ?
C26 C27 1.392(4) . ?
C27 C28 1.378(5) . ?
C28 C29 1.378(5) . ?
C29 C30 1.394(4) . ?
C31 C32 1.384(3) . ?
C31 C36 1.394(4) . ?
C32 C33 1.393(4) . ?
C33 C34 1.378(4) . ?
C34 C35 1.379(4) . ?
C35 C36 1.383(4) . ?
C37 C38 1.399(3) . ?
C37 C42 1.413(3) . ?
C38 C39 1.398(3) . ?
C38 C43 1.525(3) . ?
C39 C40 1.389(3) . ?
C40 C41 1.398(3) . ?
C40 C49 1.551(3) . ?
C41 C42 1.390(3) . ?
C42 C46 1.518(3) . ?
C43 C44 1.504(4) . ?
C43 C45 1.528(4) . ?
C46 C47 1.520(3) . ?
C46 C48 1.531(4) . ?
C49 C50 1.546(3) . ?
C49 C56 1.548(3) . ?
C49 C62 1.555(3) . ?
C50 C55 1.378(3) . ?
C50 C51 1.392(4) . ?
C51 C52 1.383(4) . ?
C52 C53 1.392(4) . ?
C53 C54 1.366(4) . ?
C54 C55 1.385(4) . ?
C56 C61 1.388(3) . ?
C56 C57 1.395(3) . ?
C57 C58 1.384(4) . ?
C58 C59 1.378(4) . ?
C59 C60 1.370(4) . ?
C60 C61 1.392(4) . ?
C62 C67 1.383(3) . ?
C62 C63 1.402(3) . ?
C63 C64 1.379(3) . ?
C64 C65 1.382(4) . ?
C65 C66 1.384(4) . ?
C66 C67 1.392(3) . ?
C68 C69 1.562(3) . ?
C69 C71 1.532(4) . ?
C69 C70 1.538(3) . ?
C69 C72 1.546(3) . ?
C73 C78 1.406(3) . ?
C73 C74 1.412(3) . ?
C74 C75 1.388(3) . ?
C74 C79 1.525(3) . ?
C75 C76 1.397(3) . ?
C76 C77 1.372(3) . ?
C76 C85 1.551(3) . ?
C77 C78 1.399(3) . ?
C78 C82 1.520(3) . ?
C79 C81 1.525(4) . ?
C79 C80 1.538(4) . ?
C82 C83 1.524(4) . ?
C82 C84 1.542(4) . ?
C85 C86 1.545(3) . ?
C85 C92 1.550(3) . ?
C85 C98 1.550(3) . ?
C86 C87 1.398(3) . ?
C86 C91 1.399(3) . ?
C87 C88 1.383(4) . ?
C88 C89 1.382(4) . ?
C89 C90 1.378(4) . ?
C90 C91 1.392(4) . ?
C92 C97 1.383(3) . ?
C92 C93 1.399(3) . ?
C93 C94 1.383(3) . ?
C94 C95 1.383(4) . ?
C95 C96 1.391(4) . ?
C96 C97 1.392(4) . ?
C98 C103 1.385(3) . ?
C98 C99 1.402(4) . ?
C99 C100 1.378(4) . ?
C100 C101 1.387(5) . ?
C101 C102 1.372(5) . ?
C102 C103 1.386(4) . ?
C104 C105 1.398(3) . ?
C104 C109 1.417(3) . ?
C105 C106 1.397(3) . ?
C105 C110 1.525(3) . ?
C106 C107 1.386(3) . ?
C107 C108 1.393(3) . ?
C107 C116 1.555(3) . ?
C108 C109 1.385(3) . ?
C109 C113 1.522(3) . ?
C110 C111 1.523(3) . ?
C110 C112 1.531(4) . ?
C113 C114 1.525(3) . ?
C113 C115 1.530(4) . ?
C116 C129 1.542(3) . ?
C116 C117 1.546(3) . ?
C116 C123 1.549(3) . ?
C117 C122 1.387(3) . ?
C117 C118 1.395(3) . ?
C118 C119 1.381(4) . ?
C119 C120 1.378(4) . ?
C120 C121 1.379(4) . ?
C121 C122 1.389(4) . ?
C123 C128 1.389(3) . ?
C123 C124 1.395(3) . ?
C124 C125 1.379(3) . ?
C125 C126 1.377(4) . ?
C126 C127 1.374(4) . ?
C127 C128 1.392(4) . ?
C129 C134 1.393(3) . ?
C129 C130 1.401(3) . ?
C130 C131 1.387(4) . ?
C131 C132 1.375(4) . ?
C132 C133 1.379(4) . ?
C133 C134 1.393(4) . ?
C135 C136 1.523(7) . ?
C136 C137 1.469(6) . ?
C137 C138 1.525(6) . ?
C138 C139 1.497(6) . ?
C139 C140 1.502(6) . ?
C141 C142 1.516(5) . ?
C142 C143 1.521(5) . ?
C143 C144 1.526(6) . ?
C144 C145 1.476(6) . ?
C145 C146 1.477(6) . ?
C147 C148 1.533(7) . ?
C149 C148 1.487(7) . ?
C149 C150 1.504(7) . ?
C150 C151 1.513(7) . ?
C151 C152 1.482(7) . ?

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
N4 Mn1 N1 144.83(7) . . ?
N4 Mn1 N2 126.83(7) . . ?
N1 Mn1 N2 62.14(7) . . ?
N4 Mn1 N3 61.95(7) . . ?
N1 Mn1 N3 124.11(7) . . ?
N2 Mn1 N3 158.69(7) . . ?
C1 N1 C6 126.95(18) . . ?
C1 N1 Mn1 95.27(13) . . ?
C6 N1 Mn1 136.02(14) . . ?
C1 N2 C37 128.07(19) . . ?
C1 N2 Mn1 92.42(13) . . ?
C37 N2 Mn1 139.25(14) . . ?
C68 N3 C73 128.8(2) . . ?
C68 N3 Mn1 92.42(14) . . ?
C73 N3 Mn1 138.68(15) . . ?
C68 N4 C104 126.42(18) . . ?
C68 N4 Mn1 95.52(13) . . ?
C104 N4 Mn1 135.77(14) . . ?
N2 C1 N1 110.13(19) . . ?
N2 C1 C2 126.26(19) . . ?
N1 C1 C2 123.17(18) . . ?
C4 C2 C3 106.1(2) . . ?
C4 C2 C5 107.3(2) . . ?
C3 C2 C5 107.7(2) . . ?
C4 C2 C1 113.59(19) . . ?
C3 C2 C1 115.37(19) . . ?
C5 C2 C1 106.43(18) . . ?
C7 C6 C11 119.67(19) . . ?
C7 C6 N1 120.62(19) . . ?
C11 C6 N1 119.45(19) . . ?
C6 C7 C8 118.7(2) . . ?
C6 C7 C12 120.84(19) . . ?
C8 C7 C12 120.41(19) . . ?
C9 C8 C7 122.1(2) . . ?
C8 C9 C10 117.5(2) . . ?
C8 C9 C18 125.8(2) . . ?
C10 C9 C18 116.7(2) . . ?
C11 C10 C9 122.7(2) . . ?
C10 C11 C6 118.9(2) . . ?
C10 C11 C15 119.3(2) . . ?
C6 C11 C15 121.79(19) . . ?
C7 C12 C14 113.77(19) . . ?
C7 C12 C13 110.99(19) . . ?
C14 C12 C13 109.7(2) . . ?
C17 C15 C11 110.7(2) . . ?
C17 C15 C16 111.0(2) . . ?
C11 C15 C16 113.6(2) . . ?
C19 C18 C25 110.77(19) . . ?
C19 C18 C31 105.91(19) . . ?
C25 C18 C31 112.88(19) . . ?
C19 C18 C9 110.33(18) . . ?
C25 C18 C9 105.17(18) . . ?
C31 C18 C9 111.86(18) . . ?
C24 C19 C20 116.7(2) . . ?
C24 C19 C18 124.2(2) . . ?
C20 C19 C18 119.1(2) . . ?
C21 C20 C19 121.4(2) . . ?
C20 C21 C22 120.8(2) . . ?
C23 C22 C21 118.8(3) . . ?
C22 C23 C24 120.7(3) . . ?
C23 C24 C19 121.6(2) . . ?
C26 C25 C30 117.4(2) . . ?
C26 C25 C18 123.8(2) . . ?
C30 C25 C18 118.5(2) . . ?
C25 C26 C27 121.4(3) . . ?
C28 C27 C26 120.2(3) . . ?
C29 C28 C27 119.6(3) . . ?
C28 C29 C30 119.8(3) . . ?
C25 C30 C29 121.6(3) . . ?
C32 C31 C36 117.5(2) . . ?
C32 C31 C18 124.3(2) . . ?
C36 C31 C18 118.1(2) . . ?
C31 C32 C33 120.5(3) . . ?
C34 C33 C32 121.2(2) . . ?
C33 C34 C35 118.9(2) . . ?
C34 C35 C36 119.9(3) . . ?
C35 C36 C31 122.0(2) . . ?
C38 C37 C42 119.22(19) . . ?
C38 C37 N2 119.18(19) . . ?
C42 C37 N2 121.41(19) . . ?
C39 C38 C37 119.5(2) . . ?
C39 C38 C43 118.6(2) . . ?
C37 C38 C43 121.92(19) . . ?
C40 C39 C38 122.5(2) . . ?
C39 C40 C41 116.89(19) . . ?
C39 C40 C49 123.51(19) . . ?
C41 C40 C49 119.53(19) . . ?
C42 C41 C40 122.7(2) . . ?
C41 C42 C37 119.1(2) . . ?
C41 C42 C46 118.67(19) . . ?
C37 C42 C46 122.21(19) . . ?
C44 C43 C38 113.4(2) . . ?
C44 C43 C45 109.1(3) . . ?
C38 C43 C45 110.9(2) . . ?
C42 C46 C47 110.35(19) . . ?
C42 C46 C48 113.0(2) . . ?
C47 C46 C48 109.6(2) . . ?
C50 C49 C56 110.32(18) . . ?
C50 C49 C40 109.52(18) . . ?
C56 C49 C40 108.31(18) . . ?
C50 C49 C62 106.57(17) . . ?
C56 C49 C62 110.38(18) . . ?
C40 C49 C62 111.73(18) . . ?
C55 C50 C51 117.8(2) . . ?
C55 C50 C49 123.1(2) . . ?
C51 C50 C49 119.1(2) . . ?
C52 C51 C50 121.7(2) . . ?
C51 C52 C53 119.1(3) . . ?
C54 C53 C52 119.8(2) . . ?
C53 C54 C55 120.6(3) . . ?
C50 C55 C54 121.1(3) . . ?
C61 C56 C57 116.6(2) . . ?
C61 C56 C49 123.6(2) . . ?
C57 C56 C49 119.8(2) . . ?
C58 C57 C56 121.8(2) . . ?
C59 C58 C57 120.5(3) . . ?
C60 C59 C58 118.7(3) . . ?
C59 C60 C61 120.9(3) . . ?
C56 C61 C60 121.4(2) . . ?
C67 C62 C63 117.6(2) . . ?
C67 C62 C49 124.05(19) . . ?
C63 C62 C49 118.3(2) . . ?
C64 C63 C62 121.6(2) . . ?
C63 C64 C65 120.1(2) . . ?
C64 C65 C66 119.2(2) . . ?
C65 C66 C67 120.7(2) . . ?
C62 C67 C66 120.8(2) . . ?
N3 C68 N4 110.05(19) . . ?
N3 C68 C69 126.6(2) . . ?
N4 C68 C69 123.06(19) . . ?
C71 C69 C70 108.6(2) . . ?
C71 C69 C72 107.8(2) . . ?
C70 C69 C72 105.1(2) . . ?
C71 C69 C68 106.6(2) . . ?
C70 C69 C68 115.22(19) . . ?
C72 C69 C68 113.23(19) . . ?
C78 C73 C74 119.5(2) . . ?
C78 C73 N3 122.1(2) . . ?
C74 C73 N3 118.05(19) . . ?
C75 C74 C73 118.7(2) . . ?
C75 C74 C79 119.8(2) . . ?
C73 C74 C79 121.5(2) . . ?
C74 C75 C76 122.3(2) . . ?
C77 C76 C75 117.9(2) . . ?
C77 C76 C85 124.45(19) . . ?
C75 C76 C85 117.65(19) . . ?
C76 C77 C78 122.3(2) . . ?
C77 C78 C73 118.9(2) . . ?
C77 C78 C82 117.81(19) . . ?
C73 C78 C82 123.2(2) . . ?
C74 C79 C81 112.2(2) . . ?
C74 C79 C80 113.0(2) . . ?
C81 C79 C80 109.3(2) . . ?
C78 C82 C83 109.4(2) . . ?
C78 C82 C84 113.5(2) . . ?
C83 C82 C84 109.3(2) . . ?
C86 C85 C92 106.60(18) . . ?
C86 C85 C98 113.29(18) . . ?
C92 C85 C98 109.65(18) . . ?
C86 C85 C76 109.46(18) . . ?
C92 C85 C76 111.89(18) . . ?
C98 C85 C76 106.05(18) . . ?
C87 C86 C91 116.9(2) . . ?
C87 C86 C85 119.8(2) . . ?
C91 C86 C85 123.2(2) . . ?
C88 C87 C86 121.7(2) . . ?
C89 C88 C87 120.5(2) . . ?
C90 C89 C88 118.9(3) . . ?
C89 C90 C91 120.7(3) . . ?
C90 C91 C86 121.2(2) . . ?
C97 C92 C93 117.5(2) . . ?
C97 C92 C85 123.5(2) . . ?
C93 C92 C85 119.0(2) . . ?
C94 C93 C92 121.4(2) . . ?
C95 C94 C93 120.5(2) . . ?
C94 C95 C96 118.9(2) . . ?
C95 C96 C97 120.2(2) . . ?
C92 C97 C96 121.5(2) . . ?
C103 C98 C99 117.5(2) . . ?
C103 C98 C85 124.2(2) . . ?
C99 C98 C85 118.3(2) . . ?
C100 C99 C98 121.4(3) . . ?
C99 C100 C101 120.0(3) . . ?
C102 C101 C100 119.2(3) . . ?
C101 C102 C103 120.9(3) . . ?
C98 C103 C102 121.0(3) . . ?
C105 C104 N4 120.77(19) . . ?
C105 C104 C109 119.32(19) . . ?
N4 C104 C109 119.67(19) . . ?
C106 C105 C104 119.3(2) . . ?
C106 C105 C110 119.6(2) . . ?
C104 C105 C110 121.14(19) . . ?
C107 C106 C105 121.8(2) . . ?
C106 C107 C108 117.64(19) . . ?
C106 C107 C116 123.20(19) . . ?
C108 C107 C116 119.07(19) . . ?
C109 C108 C107 122.3(2) . . ?
C108 C109 C104 118.7(2) . . ?
C108 C109 C113 119.88(19) . . ?
C104 C109 C113 121.38(19) . . ?
C111 C110 C105 113.4(2) . . ?
C111 C110 C112 110.4(2) . . ?
C105 C110 C112 109.92(19) . . ?
C109 C113 C114 114.0(2) . . ?
C109 C113 C115 110.1(2) . . ?
C114 C113 C115 109.2(2) . . ?
C129 C116 C117 106.01(18) . . ?
C129 C116 C123 111.56(18) . . ?
C117 C116 C123 112.11(18) . . ?
C129 C116 C107 111.74(18) . . ?
C117 C116 C107 110.38(17) . . ?
C123 C116 C107 105.16(17) . . ?
C122 C117 C118 117.6(2) . . ?
C122 C117 C116 124.2(2) . . ?
C118 C117 C116 118.1(2) . . ?
C119 C118 C117 121.5(2) . . ?
C120 C119 C118 120.3(2) . . ?
C119 C120 C121 118.9(2) . . ?
C120 C121 C122 120.9(2) . . ?
C117 C122 C121 120.7(2) . . ?
C128 C123 C124 117.8(2) . . ?
C128 C123 C116 124.9(2) . . ?
C124 C123 C116 117.31(19) . . ?
C125 C124 C123 121.4(2) . . ?
C126 C125 C124 120.5(2) . . ?
C127 C126 C125 118.9(2) . . ?
C126 C127 C128 121.2(2) . . ?
C123 C128 C127 120.2(2) . . ?
C134 C129 C130 117.1(2) . . ?
C134 C129 C116 124.8(2) . . ?
C130 C129 C116 118.1(2) . . ?
C131 C130 C129 121.4(3) . . ?
C132 C131 C130 120.5(2) . . ?
C131 C132 C133 119.1(2) . . ?
C132 C133 C134 120.7(3) . . ?
C133 C134 C129 121.1(2) . . ?
C137 C136 C135 113.7(4) . . ?
C136 C137 C138 115.4(4) . . ?
C139 C138 C137 113.8(3) . . ?
C138 C139 C140 114.0(3) . . ?
C141 C142 C143 114.5(3) . . ?
C142 C143 C144 115.0(3) . . ?
C145 C144 C143 116.0(3) . . ?
C144 C145 C146 115.3(4) . . ?
C148 C149 C150 116.4(7) . . ?
C149 C148 C147 113.3(7) . . ?
C149 C150 C151 112.6(6) . . ?
C152 C151 C150 112.2(7) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.555
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.074
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 1436857'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2015-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H88 Mn2 N4'
_chemical_formula_weight         951.20

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3891(4)
_cell_length_b                   10.6635(4)
_cell_length_c                   14.1219(6)
_cell_angle_alpha                108.980(3)
_cell_angle_beta                 102.353(3)
_cell_angle_gamma                105.950(3)
_cell_volume                     1340.99(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             514
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   'SCALE3 ABSPACK'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Gemini Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9006
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4953
_reflns_number_gt                4212
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 The positional and atomic displacement parameters of the hydride atom were
 isotropically refined without restraints.
 The carbon and hydrogen atoms of the methyl groups of the tert-butyl
 substituent were found to be disordered over two sites. This disorder was
 modelled, and the carbon atoms of both disordered sets refined anisotropically. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0725P)²+1.6514P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4953
_refine_ls_number_parameters     344
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.60989(5) 0.53606(5) 0.59033(3) 0.02659(17) Uani 1 1 d . A .
N1 N 0.6582(2) 0.6004(2) 0.75248(17) 0.0196(5) Uani 1 1 d . A .
N2 N 0.8902(2) 0.6155(2) 0.77349(17) 0.0209(5) Uani 1 1 d . A .
C1 C 0.7911(3) 0.6279(3) 0.8142(2) 0.0213(6) Uani 1 1 d . . .
C2 C 0.8432(9) 0.6553(9) 0.9344(8) 0.021(2) Uani 0.502(8) 1 d PD A 1
C2A C 0.8440(9) 0.6986(8) 0.9396(9) 0.025(3) Uani 0.498(8) 1 d PD A 2
C3 C 0.8028(11) 0.5141(8) 0.9474(7) 0.092(5) Uani 0.502(8) 1 d PD A 1
H3A H 0.8381 0.4496 0.9028 0.138 Uiso 0.502(8) 1 calc PR A 1
H3B H 0.6992 0.4699 0.9258 0.138 Uiso 0.502(8) 1 calc PR A 1
H3C H 0.8451 0.5324 1.0219 0.138 Uiso 0.502(8) 1 calc PR A 1
C3A C 0.9268(9) 0.6106(8) 0.9710(5) 0.050(3) Uani 0.498(8) 1 d PD A 2
H3A1 H 0.9941 0.6038 0.9322 0.076 Uiso 0.498(8) 1 calc PR A 2
H3A2 H 0.8602 0.5145 0.9531 0.076 Uiso 0.498(8) 1 calc PR A 2
H3A3 H 0.9787 0.6575 1.0475 0.076 Uiso 0.498(8) 1 calc PR A 2
C4 C 0.7810(13) 0.7526(13) 0.9999(10) 0.085(5) Uani 0.502(8) 1 d PD A 1
H4A H 0.8331 0.7870 1.0757 0.127 Uiso 0.502(8) 1 calc PR A 1
H4B H 0.6807 0.6988 0.9851 0.127 Uiso 0.502(8) 1 calc PR A 1
H4C H 0.7896 0.8343 0.9808 0.127 Uiso 0.502(8) 1 calc PR A 1
C4A C 0.7346(9) 0.6998(9) 0.9966(10) 0.0250(18) Uani 0.498(8) 1 d PD A 2
H4A1 H 0.6622 0.6034 0.9679 0.038 Uiso 0.498(8) 1 calc PR A 2
H4A2 H 0.6895 0.7658 0.9857 0.038 Uiso 0.498(8) 1 calc PR A 2
H4A3 H 0.7818 0.7309 1.0728 0.038 Uiso 0.498(8) 1 calc PR A 2
C5 C 1.0062(7) 0.7294(11) 0.9809(6) 0.082(4) Uani 0.502(8) 1 d PD A 1
H5A H 1.0372 0.7573 1.0578 0.123 Uiso 0.502(8) 1 calc PR A 1
H5B H 1.0358 0.8147 0.9662 0.123 Uiso 0.502(8) 1 calc PR A 1
H5C H 1.0494 0.6634 0.9482 0.123 Uiso 0.502(8) 1 calc PR A 1
C5A C 0.9486(7) 0.8530(6) 0.9769(5) 0.040(2) Uani 0.498(8) 1 d PD A 2
H5A1 H 0.9962 0.8936 1.0539 0.060 Uiso 0.498(8) 1 calc PR A 2
H5A2 H 0.8965 0.9109 0.9594 0.060 Uiso 0.498(8) 1 calc PR A 2
H5A3 H 1.0197 0.8527 0.9411 0.060 Uiso 0.498(8) 1 calc PR A 2
C6 C 0.5400(3) 0.6071(3) 0.7883(2) 0.0201(6) Uani 1 1 d . . .
C7 C 0.4424(3) 0.4827(3) 0.7850(2) 0.0234(6) Uani 1 1 d . A .
C8 C 0.3248(3) 0.4906(3) 0.8147(2) 0.0277(6) Uani 1 1 d . . .
H8 H 0.2594 0.4075 0.8136 0.033 Uiso 1 1 calc R A .
C9 C 0.3008(3) 0.6169(3) 0.8460(2) 0.0290(7) Uani 1 1 d . A .
H9 H 0.2203 0.6207 0.8668 0.035 Uiso 1 1 calc R . .
C10 C 0.3950(3) 0.7374(3) 0.8466(2) 0.0273(6) Uani 1 1 d . . .
H10 H 0.3774 0.8236 0.8671 0.033 Uiso 1 1 calc R A .
C11 C 0.5151(3) 0.7360(3) 0.8180(2) 0.0233(6) Uani 1 1 d . A .
C12 C 0.4611(3) 0.3394(3) 0.7491(3) 0.0302(7) Uani 1 1 d . . .
H12 H 0.5516 0.3540 0.7325 0.036 Uiso 1 1 calc R A .
C13 C 0.3436(5) 0.2273(4) 0.6520(4) 0.0723(15) Uani 1 1 d . A .
H13A H 0.3622 0.1387 0.6313 0.108 Uiso 1 1 calc R . .
H13B H 0.3374 0.2594 0.5941 0.108 Uiso 1 1 calc R . .
H13C H 0.2538 0.2100 0.6666 0.108 Uiso 1 1 calc R . .
C14 C 0.4715(8) 0.2821(6) 0.8345(4) 0.0955(19) Uani 1 1 d U A .
H14A H 0.3830 0.2650 0.8510 0.143 Uiso 1 1 calc R . .
H14B H 0.5510 0.3520 0.8986 0.143 Uiso 1 1 calc R . .
H14C H 0.4871 0.1922 0.8090 0.143 Uiso 1 1 calc R . .
C15 C 0.6145(3) 0.8716(3) 0.8202(2) 0.0293(7) Uani 1 1 d . . .
H15 H 0.7071 0.8605 0.8205 0.035 Uiso 1 1 calc R A .
C16 C 0.5562(4) 0.8957(4) 0.7214(3) 0.0457(9) Uani 1 1 d . A .
H16A H 0.5416 0.8132 0.6576 0.069 Uiso 1 1 calc R . .
H16B H 0.6241 0.9820 0.7235 0.069 Uiso 1 1 calc R . .
H16C H 0.4656 0.9075 0.7196 0.069 Uiso 1 1 calc R . .
C17 C 0.6438(4) 1.0055(3) 0.9193(2) 0.0343(7) Uani 1 1 d . A .
H17A H 0.5568 1.0255 0.9164 0.051 Uiso 1 1 calc R . .
H17B H 0.7182 1.0872 0.9215 0.051 Uiso 1 1 calc R . .
H17C H 0.6752 0.9890 0.9832 0.051 Uiso 1 1 calc R . .
C18 C 0.8596(3) 0.5732(3) 0.6637(2) 0.0188(5) Uani 1 1 d . . .
C19 C 0.8054(3) 0.4252(3) 0.5947(2) 0.0222(6) Uani 1 1 d . A .
C20 C 0.7859(3) 0.3878(3) 0.4868(2) 0.0275(6) Uani 1 1 d . . .
H20 H 0.7497 0.2895 0.4400 0.033 Uiso 1 1 calc R A .
C21 C 0.8177(3) 0.4893(3) 0.4464(2) 0.0294(7) Uani 1 1 d . A .
H21 H 0.8036 0.4609 0.3726 0.035 Uiso 1 1 calc R . .
C22 C 0.8701(3) 0.6328(3) 0.5134(2) 0.0272(6) Uani 1 1 d . . .
H22 H 0.8922 0.7023 0.4850 0.033 Uiso 1 1 calc R A .
C23 C 0.8913(3) 0.6776(3) 0.6220(2) 0.0220(6) Uani 1 1 d . A .
C24 C 0.7802(3) 0.3148(3) 0.6418(2) 0.0277(6) Uani 1 1 d . . .
H24 H 0.7423 0.3499 0.7004 0.033 Uiso 1 1 calc R A .
C25 C 0.6710(4) 0.1676(4) 0.5628(3) 0.0515(10) Uani 1 1 d . A .
H25A H 0.5854 0.1780 0.5266 0.077 Uiso 1 1 calc R . .
H25B H 0.6465 0.1073 0.6009 0.077 Uiso 1 1 calc R . .
H25C H 0.7111 0.1232 0.5103 0.077 Uiso 1 1 calc R . .
C26 C 0.9225(4) 0.3068(4) 0.6919(3) 0.0376(8) Uani 1 1 d . A .
H26A H 0.9602 0.2672 0.6360 0.056 Uiso 1 1 calc R . .
H26B H 0.9082 0.2452 0.7303 0.056 Uiso 1 1 calc R . .
H26C H 0.9900 0.4029 0.7415 0.056 Uiso 1 1 calc R . .
C27 C 0.9565(3) 0.8349(3) 0.6972(2) 0.0283(7) Uani 1 1 d . . .
H27 H 0.9134 0.8464 0.7549 0.034 Uiso 1 1 calc R A .
C28 C 0.9275(5) 0.9340(4) 0.6463(4) 0.0565(11) Uani 1 1 d . A .
H28A H 0.9793 0.9355 0.5960 0.085 Uiso 1 1 calc R . .
H28B H 0.9590 1.0307 0.7015 0.085 Uiso 1 1 calc R . .
H28C H 0.8255 0.8998 0.6086 0.085 Uiso 1 1 calc R . .
C29 C 1.1150(4) 0.8767(4) 0.7491(3) 0.0436(9) Uani 1 1 d . A .
H29A H 1.1303 0.8124 0.7827 0.065 Uiso 1 1 calc R . .
H29B H 1.1554 0.9752 0.8030 0.065 Uiso 1 1 calc R . .
H29C H 1.1612 0.8694 0.6949 0.065 Uiso 1 1 calc R . .
H1 H 0.543(3) 0.624(3) 0.512(2) 0.027(8) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N1 2.065(2) . ?
Mn1 C18 2.445(3) . ?
Mn1 C19 2.616(3) . ?
Mn1 H1 1.81(3) . ?
N1 C1 1.359(4) . ?
N1 C6 1.435(3) . ?
N2 C1 1.299(4) . ?
N2 C18 1.402(3) . ?
C1 C2 1.568(11) . ?
C1 C2A 1.580(11) . ?
C2 C3 1.530(7) . ?
C2 C4 1.533(7) . ?
C2 C5 1.541(7) . ?
C2A C4A 1.527(7) . ?
C2A C3A 1.538(7) . ?
C2A C5A 1.542(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6 C7 1.410(4) . ?
C6 C11 1.414(4) . ?
C7 C8 1.389(4) . ?
C7 C12 1.527(4) . ?
C8 C9 1.385(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(4) . ?
C10 H10 0.9500 . ?
C11 C15 1.515(4) . ?
C12 C13 1.489(5) . ?
C12 C14 1.516(6) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.530(5) . ?
C15 C17 1.539(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.415(4) . ?
C18 C19 1.426(4) . ?
C19 C20 1.397(4) . ?
C19 C24 1.520(4) . ?
C20 C21 1.376(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(4) . ?
C22 H22 0.9500 . ?
C23 C27 1.519(4) . ?
C24 C25 1.528(4) . ?
C24 C26 1.535(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.516(5) . ?
C27 C29 1.521(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn1 C18 72.80(9) . . ?
N1 Mn1 C19 90.04(9) . . ?
C18 Mn1 C19 32.51(8) . . ?
N1 Mn1 H1 126.5(9) . . ?
C18 Mn1 H1 125.4(10) . . ?
C19 Mn1 H1 133.9(10) . . ?
C1 N1 C6 126.2(2) . . ?
C1 N1 Mn1 120.07(17) . . ?
C6 N1 Mn1 113.74(16) . . ?
C1 N2 C18 119.3(2) . . ?
N2 C1 N1 121.4(2) . . ?
N2 C1 C2 110.1(4) . . ?
N1 C1 C2 128.0(4) . . ?
N2 C1 C2A 114.5(4) . . ?
N1 C1 C2A 123.5(4) . . ?
C2 C1 C2A 16.1(4) . . ?
C3 C2 C4 109.2(6) . . ?
C3 C2 C5 107.8(6) . . ?
C4 C2 C5 107.6(6) . . ?
C3 C2 C1 110.7(6) . . ?
C4 C2 C1 111.7(7) . . ?
C5 C2 C1 109.8(6) . . ?
C4A C2A C3A 108.0(6) . . ?
C4A C2A C5A 109.2(6) . . ?
C3A C2A C5A 108.8(6) . . ?
C4A C2A C1 119.1(7) . . ?
C3A C2A C1 103.5(6) . . ?
C5A C2A C1 107.8(6) . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2A C4A H4A1 109.5 . . ?
C2A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C2A C5A H5A1 109.5 . . ?
C2A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C2A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C7 C6 C11 120.2(2) . . ?
C7 C6 N1 120.1(2) . . ?
C11 C6 N1 119.5(2) . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 C12 118.8(3) . . ?
C6 C7 C12 122.3(2) . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 121.7(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C6 118.4(3) . . ?
C10 C11 C15 119.3(3) . . ?
C6 C11 C15 122.3(3) . . ?
C13 C12 C14 107.5(4) . . ?
C13 C12 C7 112.8(3) . . ?
C14 C12 C7 112.4(3) . . ?
C13 C12 H12 107.9 . . ?
C14 C12 H12 107.9 . . ?
C7 C12 H12 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 111.2(3) . . ?
C11 C15 C17 113.1(3) . . ?
C16 C15 C17 108.6(3) . . ?
C11 C15 H15 107.9 . . ?
C16 C15 H15 107.9 . . ?
C17 C15 H15 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C23 119.9(2) . . ?
N2 C18 C19 120.1(2) . . ?
C23 C18 C19 119.9(2) . . ?
N2 C18 Mn1 106.44(16) . . ?
C23 C18 Mn1 86.85(16) . . ?
C19 C18 Mn1 80.32(16) . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 C24 122.4(3) . . ?
C18 C19 C24 119.2(2) . . ?
C20 C19 Mn1 93.29(18) . . ?
C18 C19 Mn1 67.17(14) . . ?
C24 C19 Mn1 111.67(18) . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 121.4(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C18 118.8(3) . . ?
C22 C23 C27 121.7(3) . . ?
C18 C23 C27 119.3(2) . . ?
C19 C24 C25 113.7(3) . . ?
C19 C24 C26 109.4(2) . . ?
C25 C24 C26 111.7(3) . . ?
C19 C24 H24 107.2 . . ?
C25 C24 H24 107.2 . . ?
C26 C24 H24 107.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C23 114.3(3) . . ?
C28 C27 C29 111.3(3) . . ?
C23 C27 C29 109.3(2) . . ?
C28 C27 H27 107.2 . . ?
C23 C27 H27 107.2 . . ?
C29 C27 H27 107.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.077
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound2S
_database_code_depnum_ccdc_archive 'CCDC 1436858'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2015-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H110 Br2 Mn2 N6'
_chemical_formula_weight         1281.32

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3353(6)
_cell_length_b                   19.0705(10)
_cell_length_c                   15.5764(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.664(2)
_cell_angle_gamma                90.00
_cell_volume                     3588.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   'SCALE3 ABSPACK'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Gemini Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22314
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8196
_reflns_number_gt                6064
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 Half a molecule of hexane of crystallisation was located in the asymmetric
 unit, and its carbon atoms refined anisotropically.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0210P)²+7.0097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8196
_refine_ls_number_parameters     352
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1262
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.58046(4) 0.42656(2) 0.06260(3) 0.03034(14) Uani 1 1 d . . .
Mn1 Mn 0.53533(5) 0.55377(3) 0.08981(4) 0.01933(16) Uani 1 1 d . . .
N1 N 0.5112(3) 0.58386(17) 0.2133(2) 0.0188(7) Uani 1 1 d . . .
N2 N 0.6313(3) 0.63756(17) 0.1469(2) 0.0192(7) Uani 1 1 d . . .
N3 N 0.6160(3) 0.6805(2) 0.2903(2) 0.0292(9) Uani 1 1 d . . .
C1 C 0.5876(4) 0.6357(2) 0.2195(3) 0.0222(9) Uani 1 1 d . . .
C2 C 0.6113(5) 0.6556(3) 0.3790(3) 0.0479(16) Uani 1 1 d . . .
H2 H 0.5789 0.6075 0.3706 0.057 Uiso 1 1 calc R . .
C3 C 0.5349(5) 0.6967(4) 0.4264(4) 0.082(3) Uani 1 1 d . . .
H3A H 0.4624 0.7024 0.3874 0.123 Uiso 1 1 calc R . .
H3B H 0.5670 0.7429 0.4430 0.123 Uiso 1 1 calc R . .
H3C H 0.5261 0.6711 0.4791 0.123 Uiso 1 1 calc R . .
C4 C 0.7242(5) 0.6462(3) 0.4388(4) 0.0588(18) Uani 1 1 d . . .
H4A H 0.7723 0.6191 0.4083 0.088 Uiso 1 1 calc R . .
H4B H 0.7156 0.6212 0.4920 0.088 Uiso 1 1 calc R . .
H4C H 0.7574 0.6923 0.4548 0.088 Uiso 1 1 calc R . .
C5 C 0.6506(4) 0.7534(3) 0.2723(4) 0.0382(13) Uani 1 1 d . . .
H5 H 0.6511 0.7546 0.2082 0.046 Uiso 1 1 calc R . .
C6 C 0.5678(6) 0.8097(4) 0.2865(6) 0.085(2) Uani 1 1 d U . .
H6A H 0.4932 0.7960 0.2562 0.127 Uiso 1 1 calc R . .
H6B H 0.5877 0.8545 0.2630 0.127 Uiso 1 1 calc R . .
H6C H 0.5693 0.8146 0.3493 0.127 Uiso 1 1 calc R . .
C7 C 0.7664(5) 0.7744(3) 0.3180(4) 0.065(2) Uani 1 1 d . . .
H7A H 0.8192 0.7383 0.3082 0.098 Uiso 1 1 calc R . .
H7B H 0.7691 0.7793 0.3811 0.098 Uiso 1 1 calc R . .
H7C H 0.7859 0.8193 0.2944 0.098 Uiso 1 1 calc R . .
C8 C 0.4265(4) 0.5757(2) 0.2622(3) 0.0226(9) Uani 1 1 d . . .
C9 C 0.3385(4) 0.6236(2) 0.2553(3) 0.0241(10) Uani 1 1 d . . .
C10 C 0.2560(4) 0.6099(3) 0.3025(3) 0.0292(11) Uani 1 1 d . . .
H10 H 0.1967 0.6422 0.2996 0.035 Uiso 1 1 calc R . .
C11 C 0.2584(4) 0.5503(3) 0.3535(3) 0.0371(12) Uani 1 1 d . . .
H11 H 0.2023 0.5425 0.3861 0.045 Uiso 1 1 calc R . .
C12 C 0.3425(4) 0.5025(3) 0.3567(3) 0.0364(12) Uani 1 1 d . . .
H12 H 0.3428 0.4611 0.3907 0.044 Uiso 1 1 calc R . .
C13 C 0.4271(4) 0.5135(2) 0.3114(3) 0.0292(11) Uani 1 1 d . . .
C14 C 0.5202(5) 0.4597(3) 0.3178(4) 0.0462(15) Uani 1 1 d . . .
H14 H 0.5702 0.4752 0.2782 0.055 Uiso 1 1 calc R . .
C15 C 0.4737(5) 0.3878(3) 0.2867(4) 0.0532(16) Uani 1 1 d . . .
H15A H 0.4312 0.3915 0.2265 0.080 Uiso 1 1 calc R . .
H15B H 0.4253 0.3712 0.3251 0.080 Uiso 1 1 calc R . .
H15C H 0.5348 0.3546 0.2886 0.080 Uiso 1 1 calc R . .
C16 C 0.5893(6) 0.4536(4) 0.4102(6) 0.087(3) Uani 1 1 d . . .
H16A H 0.6207 0.4995 0.4296 0.131 Uiso 1 1 calc R . .
H16B H 0.6493 0.4198 0.4106 0.131 Uiso 1 1 calc R . .
H16C H 0.5423 0.4374 0.4500 0.131 Uiso 1 1 calc R . .
C17 C 0.3273(4) 0.6855(2) 0.1925(3) 0.0304(11) Uani 1 1 d . . .
H17 H 0.4033 0.6995 0.1860 0.036 Uiso 1 1 calc R . .
C18 C 0.2631(4) 0.6627(3) 0.1026(3) 0.0410(13) Uani 1 1 d . . .
H18A H 0.2565 0.7024 0.0619 0.062 Uiso 1 1 calc R . .
H18B H 0.1891 0.6468 0.1076 0.062 Uiso 1 1 calc R . .
H18C H 0.3026 0.6242 0.0805 0.062 Uiso 1 1 calc R . .
C19 C 0.2716(5) 0.7499(3) 0.2240(4) 0.0469(14) Uani 1 1 d . . .
H19A H 0.2675 0.7877 0.1809 0.070 Uiso 1 1 calc R . .
H19B H 0.3150 0.7657 0.2805 0.070 Uiso 1 1 calc R . .
H19C H 0.1967 0.7375 0.2309 0.070 Uiso 1 1 calc R . .
C20 C 0.7352(3) 0.6665(2) 0.1392(3) 0.0219(9) Uani 1 1 d . . .
C21 C 0.7357(4) 0.7209(2) 0.0783(3) 0.0258(10) Uani 1 1 d . . .
C22 C 0.8374(4) 0.7454(3) 0.0638(3) 0.0331(11) Uani 1 1 d . . .
H22 H 0.8388 0.7819 0.0225 0.040 Uiso 1 1 calc R . .
C23 C 0.9351(4) 0.7175(3) 0.1082(3) 0.0340(12) Uani 1 1 d . . .
H23 H 1.0035 0.7350 0.0981 0.041 Uiso 1 1 calc R . .
C24 C 0.9341(4) 0.6638(3) 0.1677(3) 0.0298(11) Uani 1 1 d . . .
H24 H 1.0023 0.6448 0.1980 0.036 Uiso 1 1 calc R . .
C25 C 0.8358(4) 0.6370(2) 0.1840(3) 0.0235(10) Uani 1 1 d . . .
C26 C 0.8372(4) 0.5748(3) 0.2448(3) 0.0336(11) Uani 1 1 d . . .
H26 H 0.7674 0.5760 0.2681 0.040 Uiso 1 1 calc R . .
C27 C 0.8388(5) 0.5059(3) 0.1943(4) 0.0537(17) Uani 1 1 d . . .
H27A H 0.8393 0.4663 0.2344 0.081 Uiso 1 1 calc R . .
H27B H 0.9054 0.5042 0.1690 0.081 Uiso 1 1 calc R . .
H27C H 0.7729 0.5033 0.1472 0.081 Uiso 1 1 calc R . .
C28 C 0.9348(5) 0.5757(4) 0.3230(4) 0.070(2) Uani 1 1 d . . .
H28A H 0.9308 0.5346 0.3599 0.105 Uiso 1 1 calc R . .
H28B H 0.9318 0.6185 0.3573 0.105 Uiso 1 1 calc R . .
H28C H 1.0044 0.5747 0.3017 0.105 Uiso 1 1 calc R . .
C29 C 0.6294(4) 0.7523(2) 0.0267(3) 0.0324(11) Uani 1 1 d . . .
H29 H 0.5667 0.7318 0.0503 0.039 Uiso 1 1 calc R . .
C30 C 0.6110(5) 0.7333(3) -0.0709(3) 0.0457(14) Uani 1 1 d . . .
H30A H 0.5415 0.7541 -0.1020 0.069 Uiso 1 1 calc R . .
H30B H 0.6074 0.6822 -0.0776 0.069 Uiso 1 1 calc R . .
H30C H 0.6725 0.7515 -0.0955 0.069 Uiso 1 1 calc R . .
C31 C 0.6258(5) 0.8320(3) 0.0381(4) 0.0480(15) Uani 1 1 d . . .
H31A H 0.5557 0.8503 0.0043 0.072 Uiso 1 1 calc R . .
H31B H 0.6877 0.8535 0.0170 0.072 Uiso 1 1 calc R . .
H31C H 0.6316 0.8433 0.1002 0.072 Uiso 1 1 calc R . .
C32 C 0.7722(8) 0.5504(6) -0.1085(8) 0.138(4) Uani 1 1 d DU . .
H32A H 0.7382 0.5955 -0.1289 0.207 Uiso 1 1 calc R . .
H32B H 0.7319 0.5293 -0.0669 0.207 Uiso 1 1 calc R . .
H32C H 0.7690 0.5189 -0.1587 0.207 Uiso 1 1 calc R . .
C33 C 0.8884(9) 0.5616(5) -0.0652(8) 0.140(4) Uani 1 1 d D . .
H33A H 0.8907 0.5962 -0.0174 0.168 Uiso 1 1 calc R . .
H33B H 0.9283 0.5823 -0.1082 0.168 Uiso 1 1 calc R . .
C34 C 0.9481(8) 0.4969(5) -0.0278(6) 0.120(4) Uani 1 1 d D . .
H34A H 0.8992 0.4715 0.0048 0.144 Uiso 1 1 calc R . .
H34B H 0.9571 0.4666 -0.0775 0.144 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Br1 Mn1 2.5387(8) 3_665 ?
Br1 Mn1 2.5438(8) . ?
Mn1 N2 2.078(3) . ?
Mn1 N1 2.085(3) . ?
Mn1 C1 2.532(4) . ?
Mn1 Br1 2.5387(8) 3_665 ?
N1 C1 1.355(5) . ?
N1 C8 1.420(5) . ?
N2 C1 1.348(5) . ?
N2 C20 1.423(5) . ?
N3 C1 1.383(5) . ?
N3 C2 1.473(6) . ?
N3 C5 1.496(6) . ?
C2 C4 1.521(8) . ?
C2 C3 1.526(8) . ?
C5 C7 1.516(7) . ?
C5 C6 1.528(8) . ?
C8 C9 1.408(6) . ?
C8 C13 1.411(6) . ?
C9 C10 1.396(6) . ?
C9 C17 1.521(6) . ?
C10 C11 1.383(7) . ?
C11 C12 1.374(7) . ?
C12 C13 1.389(6) . ?
C13 C14 1.528(7) . ?
C14 C16 1.522(9) . ?
C14 C15 1.527(8) . ?
C17 C18 1.525(7) . ?
C17 C19 1.537(7) . ?
C20 C21 1.407(6) . ?
C20 C25 1.411(6) . ?
C21 C22 1.399(6) . ?
C21 C29 1.516(6) . ?
C22 C23 1.369(7) . ?
C23 C24 1.382(7) . ?
C24 C25 1.385(6) . ?
C25 C26 1.516(6) . ?
C26 C28 1.530(7) . ?
C26 C27 1.533(7) . ?
C29 C31 1.533(7) . ?
C29 C30 1.534(7) . ?
C32 C33 1.471(7) . ?
C33 C34 1.495(7) . ?
C34 C34 1.398(18) 3_765 ?

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
Mn1 Br1 Mn1 85.08(2) 3_665 . ?
N2 Mn1 N1 64.46(13) . . ?
N2 Mn1 C1 32.12(13) . . ?
N1 Mn1 C1 32.34(13) . . ?
N2 Mn1 Br1 116.79(10) . 3_665 ?
N1 Mn1 Br1 131.58(10) . 3_665 ?
C1 Mn1 Br1 131.26(11) . 3_665 ?
N2 Mn1 Br1 132.81(10) . . ?
N1 Mn1 Br1 119.53(10) . . ?
C1 Mn1 Br1 133.81(11) . . ?
Br1 Mn1 Br1 94.92(2) 3_665 . ?
C1 N1 C8 128.2(3) . . ?
C1 N1 Mn1 92.3(2) . . ?
C8 N1 Mn1 136.2(3) . . ?
C1 N2 C20 127.0(4) . . ?
C1 N2 Mn1 92.8(2) . . ?
C20 N2 Mn1 134.9(3) . . ?
C1 N3 C2 119.8(4) . . ?
C1 N3 C5 117.5(4) . . ?
C2 N3 C5 122.7(4) . . ?
N2 C1 N1 110.5(3) . . ?
N2 C1 N3 124.9(4) . . ?
N1 C1 N3 124.6(4) . . ?
N2 C1 Mn1 55.1(2) . . ?
N1 C1 Mn1 55.4(2) . . ?
N3 C1 Mn1 179.9(4) . . ?
N3 C2 C4 114.1(4) . . ?
N3 C2 C3 115.7(6) . . ?
C4 C2 C3 110.1(4) . . ?
N3 C5 C7 115.8(5) . . ?
N3 C5 C6 113.7(4) . . ?
C7 C5 C6 109.9(5) . . ?
C9 C8 C13 120.4(4) . . ?
C9 C8 N1 121.9(4) . . ?
C13 C8 N1 117.4(4) . . ?
C10 C9 C8 118.1(4) . . ?
C10 C9 C17 120.3(4) . . ?
C8 C9 C17 121.4(4) . . ?
C11 C10 C9 121.5(4) . . ?
C12 C11 C10 119.6(4) . . ?
C11 C12 C13 121.4(5) . . ?
C12 C13 C8 118.8(4) . . ?
C12 C13 C14 119.9(4) . . ?
C8 C13 C14 121.4(4) . . ?
C16 C14 C15 109.5(5) . . ?
C16 C14 C13 112.5(5) . . ?
C15 C14 C13 110.7(5) . . ?
C9 C17 C18 109.4(4) . . ?
C9 C17 C19 113.7(4) . . ?
C18 C17 C19 109.8(4) . . ?
C21 C20 C25 120.3(4) . . ?
C21 C20 N2 118.0(4) . . ?
C25 C20 N2 121.4(4) . . ?
C22 C21 C20 118.8(4) . . ?
C22 C21 C29 119.4(4) . . ?
C20 C21 C29 121.8(4) . . ?
C23 C22 C21 121.0(5) . . ?
C22 C23 C24 120.0(4) . . ?
C23 C24 C25 121.5(5) . . ?
C24 C25 C20 118.5(4) . . ?
C24 C25 C26 120.2(4) . . ?
C20 C25 C26 121.2(4) . . ?
C25 C26 C28 113.3(4) . . ?
C25 C26 C27 110.5(4) . . ?
C28 C26 C27 109.1(5) . . ?
C21 C29 C31 111.9(4) . . ?
C21 C29 C30 111.8(4) . . ?
C31 C29 C30 110.2(4) . . ?
C32 C33 C34 114.6(9) . . ?
C34 C34 C33 119.2(12) 3_765 . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.099
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 1436859'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2015-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C205.50 H226.50 Mn3 N6'
_chemical_formula_weight         2945.25

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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   P-3c1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'

_cell_length_a                   22.945(2)
_cell_length_b                   22.945(2)
_cell_length_c                   40.907(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     18651(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4029
_cell_measurement_theta_min      1.8117
_cell_measurement_theta_max      29.0674

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-brown
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6306
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   'SCALE3 ABSPACK'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Gemini Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67833
_diffrn_reflns_av_R_equivalents  0.1386
_diffrn_reflns_av_sigmaI/netI    0.1322
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.50
_reflns_number_total             11564
_reflns_number_gt                6920
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 The positional and atomic displacement parameters of the hydride atom were
 isotropically refined without restraints.
 The carbon and hydrogen atoms of the methyl groups of the tert-butyl
 substituent were found to be disordered over two sites. This disorder was
 modelled, and the carbon atoms of both disordered sets refined anisotropically.
 A molecule of hexame of crystallisation was refined in the asymmetric unit with
 its atomic positions set at 25% occupancy, and isotropic.
 The relatively high r-factors for the structure resulted from weak diffraction
 data at theta angles above 23 deg, and the presence of a highly disordered
 molecule of hexane of crystallisation (see below).
 A region of smeared electron
 density, distinct from the main molecule, with a number of residual electron
 density peaks of the order of 0.3 e/ang3 or less. 
 This is likely due to a highly 
 disordered, and partially occupied hexane of crystallisation. All attempts
 to model this disorder met with failure. SQUEEZE was used to remove the 
 contribution of these residual electron density peaks to the structure factors.
 The results of the SQUEEZE experiment can be found at the bottom of this file.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1265P)²+2.8207P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11564
_refine_ls_number_parameters     703
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.0898
_refine_ls_wR_factor_ref         0.2550
_refine_ls_wR_factor_gt          0.2202
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.72107(2) 0.42818(2) 0.278005(12) 0.02359(14) Uani 1 1 d . . .
N1 N 0.77826(12) 0.51104(13) 0.30827(6) 0.0216(7) Uani 1 1 d . . .
N2 N 0.79190(12) 0.51947(13) 0.25469(6) 0.0222(7) Uani 1 1 d . . .
C1 C 0.81703(15) 0.54938(16) 0.28364(8) 0.0219(8) Uani 1 1 d . A .
C2 C 0.88922(15) 0.61155(15) 0.28847(7) 0.0315(10) Uani 1 1 d D . .
C3 C 0.9299(4) 0.5889(5) 0.3080(3) 0.068(4) Uani 0.408(5) 1 d PD A 1
H3A H 0.9065 0.5396 0.3085 0.102 Uiso 0.408(5) 1 calc PR A 1
H3B H 0.9356 0.6063 0.3303 0.102 Uiso 0.408(5) 1 calc PR A 1
H3C H 0.9742 0.6061 0.2978 0.102 Uiso 0.408(5) 1 calc PR A 1
C3A C 0.9099(4) 0.6337(4) 0.32369(13) 0.067(3) Uani 0.592(5) 1 d PD A 2
H3A1 H 0.9580 0.6669 0.3245 0.101 Uiso 0.592(5) 1 calc PR A 2
H3A2 H 0.9007 0.5946 0.3371 0.101 Uiso 0.592(5) 1 calc PR A 2
H3A3 H 0.8841 0.6540 0.3322 0.101 Uiso 0.592(5) 1 calc PR A 2
C4 C 0.8845(5) 0.6666(4) 0.3085(2) 0.051(4) Uani 0.408(5) 1 d PD A 1
H4A H 0.9294 0.7061 0.3109 0.076 Uiso 0.408(5) 1 calc PR A 1
H4B H 0.8658 0.6490 0.3302 0.076 Uiso 0.408(5) 1 calc PR A 1
H4C H 0.8551 0.6796 0.2971 0.076 Uiso 0.408(5) 1 calc PR A 1
C4A C 0.9087(3) 0.6738(3) 0.26860(18) 0.043(2) Uani 0.592(5) 1 d PD A 2
H4A1 H 0.9554 0.7077 0.2735 0.065 Uiso 0.592(5) 1 calc PR A 2
H4A2 H 0.8790 0.6916 0.2741 0.065 Uiso 0.592(5) 1 calc PR A 2
H4A3 H 0.9044 0.6625 0.2453 0.065 Uiso 0.592(5) 1 calc PR A 2
C5 C 0.9216(5) 0.6515(5) 0.25744(18) 0.042(3) Uani 0.408(5) 1 d PD A 1
H5A H 0.8930 0.6680 0.2483 0.062 Uiso 0.408(5) 1 calc PR A 1
H5B H 0.9265 0.6224 0.2415 0.062 Uiso 0.408(5) 1 calc PR A 1
H5C H 0.9660 0.6898 0.2627 0.062 Uiso 0.408(5) 1 calc PR A 1
C5A C 0.9344(3) 0.5813(3) 0.2791(2) 0.056(3) Uani 0.592(5) 1 d PD A 2
H5A1 H 0.9279 0.5685 0.2560 0.083 Uiso 0.592(5) 1 calc PR A 2
H5A2 H 0.9221 0.5414 0.2926 0.083 Uiso 0.592(5) 1 calc PR A 2
H5A3 H 0.9817 0.6148 0.2830 0.083 Uiso 0.592(5) 1 calc PR A 2
C6 C 0.77732(15) 0.53093(16) 0.34114(8) 0.0220(8) Uani 1 1 d . . .
C7 C 0.80219(15) 0.50835(15) 0.36667(8) 0.0213(8) Uani 1 1 d . . .
C8 C 0.80041(16) 0.52864(16) 0.39853(8) 0.0238(8) Uani 1 1 d . . .
H8 H 0.8176 0.5136 0.4157 0.029 Uiso 1 1 calc R . .
C9 C 0.77444(16) 0.57005(16) 0.40605(8) 0.0244(8) Uani 1 1 d . . .
C10 C 0.74521(16) 0.58762(16) 0.38093(8) 0.0267(9) Uani 1 1 d . . .
H10 H 0.7238 0.6128 0.3860 0.032 Uiso 1 1 calc R . .
C11 C 0.74654(17) 0.56918(17) 0.34839(8) 0.0284(9) Uani 1 1 d . . .
C12 C 0.83059(16) 0.46114(16) 0.36073(8) 0.0251(8) Uani 1 1 d . . .
H12 H 0.8386 0.4608 0.3367 0.030 Uiso 1 1 calc R . .
C13 C 0.89789(18) 0.4855(2) 0.37812(9) 0.0425(10) Uani 1 1 d . . .
H13A H 0.9304 0.5308 0.3704 0.064 Uiso 1 1 calc R . .
H13B H 0.9147 0.4547 0.3733 0.064 Uiso 1 1 calc R . .
H13C H 0.8916 0.4866 0.4018 0.064 Uiso 1 1 calc R . .
C14 C 0.77995(19) 0.38948(18) 0.37090(11) 0.0415(11) Uani 1 1 d . . .
H14A H 0.7664 0.3893 0.3936 0.062 Uiso 1 1 calc R . .
H14B H 0.8005 0.3611 0.3689 0.062 Uiso 1 1 calc R . .
H14C H 0.7403 0.3719 0.3567 0.062 Uiso 1 1 calc R . .
C15 C 0.71481(17) 0.59165(18) 0.32222(8) 0.0316(9) Uani 1 1 d . . .
H15 H 0.7306 0.5847 0.3006 0.038 Uiso 1 1 calc R . .
C16 C 0.7366(3) 0.6663(2) 0.32474(13) 0.0814(16) Uani 1 1 d . . .
H16A H 0.7244 0.6807 0.3046 0.122 Uiso 1 1 calc R . .
H16B H 0.7854 0.6927 0.3279 0.122 Uiso 1 1 calc R . .
H16C H 0.7138 0.6733 0.3433 0.122 Uiso 1 1 calc R . .
C17 C 0.6386(2) 0.5493(3) 0.32246(12) 0.0707(16) Uani 1 1 d . . .
H17A H 0.6251 0.5019 0.3194 0.106 Uiso 1 1 calc R . .
H17B H 0.6202 0.5638 0.3047 0.106 Uiso 1 1 calc R . .
H17C H 0.6214 0.5550 0.3434 0.106 Uiso 1 1 calc R . .
C18 C 0.77113(16) 0.59065(17) 0.44209(8) 0.0276(9) Uani 1 1 d . . .
C19 C 0.82760(16) 0.59232(16) 0.46367(8) 0.0267(9) Uani 1 1 d . . .
C20 C 0.81663(17) 0.57182(18) 0.49610(9) 0.0327(10) Uani 1 1 d . . .
H20 H 0.7727 0.5540 0.5050 0.039 Uiso 1 1 calc R . .
C21 C 0.86802(18) 0.57656(19) 0.51602(9) 0.0382(10) Uani 1 1 d . . .
H21 H 0.8592 0.5618 0.5381 0.046 Uiso 1 1 calc R . .
C22 C 0.93268(19) 0.60334(19) 0.50306(10) 0.0409(11) Uani 1 1 d . . .
H22 H 0.9681 0.6061 0.5162 0.049 Uiso 1 1 calc R . .
C23 C 0.94526(18) 0.6257(2) 0.47131(10) 0.0419(11) Uani 1 1 d . . .
H23 H 0.9895 0.6446 0.4627 0.050 Uiso 1 1 calc R . .
C24 C 0.89288(17) 0.62059(18) 0.45164(9) 0.0343(10) Uani 1 1 d . . .
H24 H 0.9021 0.6367 0.4298 0.041 Uiso 1 1 calc R . .
C25 C 0.78267(17) 0.66327(17) 0.44544(9) 0.0304(9) Uani 1 1 d . . .
C26 C 0.76142(18) 0.68161(18) 0.47356(10) 0.0363(10) Uani 1 1 d . . .
H26 H 0.7382 0.6491 0.4901 0.044 Uiso 1 1 calc R . .
C27 C 0.77394(19) 0.7474(2) 0.47759(11) 0.0482(12) Uani 1 1 d . . .
H27 H 0.7589 0.7589 0.4969 0.058 Uiso 1 1 calc R . .
C28 C 0.8080(2) 0.7963(2) 0.45386(13) 0.0595(15) Uani 1 1 d . . .
H28 H 0.8149 0.8405 0.4563 0.071 Uiso 1 1 calc R . .
C29 C 0.8313(2) 0.7788(2) 0.42684(12) 0.0539(13) Uani 1 1 d . . .
H29 H 0.8563 0.8121 0.4108 0.065 Uiso 1 1 calc R . .
C30 C 0.81918(19) 0.71357(19) 0.42239(10) 0.0417(11) Uani 1 1 d . . .
H30 H 0.8360 0.7030 0.4034 0.050 Uiso 1 1 calc R . .
C31 C 0.70012(16) 0.53510(16) 0.45313(8) 0.0233(8) Uani 1 1 d . . .
C32 C 0.68911(18) 0.47012(17) 0.46005(9) 0.0315(9) Uani 1 1 d . . .
H32 H 0.7259 0.4621 0.4594 0.038 Uiso 1 1 calc R . .
C33 C 0.62552(19) 0.41771(18) 0.46779(9) 0.0370(11) Uani 1 1 d . . .
H33 H 0.6196 0.3746 0.4726 0.044 Uiso 1 1 calc R . .
C34 C 0.57085(18) 0.42722(19) 0.46863(9) 0.0361(10) Uani 1 1 d . . .
H34 H 0.5274 0.3912 0.4741 0.043 Uiso 1 1 calc R . .
C35 C 0.58041(17) 0.4902(2) 0.46132(9) 0.0355(10) Uani 1 1 d . . .
H35 H 0.5431 0.4975 0.4617 0.043 Uiso 1 1 calc R . .
C36 C 0.64420(17) 0.54327(18) 0.45338(8) 0.0298(9) Uani 1 1 d . . .
H36 H 0.6494 0.5859 0.4480 0.036 Uiso 1 1 calc R . .
C37 C 0.81083(15) 0.54530(16) 0.22224(8) 0.0224(8) Uani 1 1 d . . .
C38 C 0.79743(16) 0.59593(16) 0.21072(8) 0.0243(8) Uani 1 1 d . . .
C39 C 0.80784(16) 0.61359(17) 0.17780(9) 0.0280(9) Uani 1 1 d . . .
H39 H 0.7991 0.6477 0.1703 0.034 Uiso 1 1 calc R . .
C40 C 0.83053(16) 0.58343(17) 0.15537(8) 0.0257(8) Uani 1 1 d . . .
C41 C 0.84242(17) 0.53395(17) 0.16697(8) 0.0284(9) Uani 1 1 d . . .
H41 H 0.8574 0.5124 0.1521 0.034 Uiso 1 1 calc R . .
C42 C 0.83330(15) 0.51404(16) 0.19995(8) 0.0233(8) Uani 1 1 d . . .
C43 C 0.76835(16) 0.62880(17) 0.23272(9) 0.0284(9) Uani 1 1 d . . .
H43 H 0.7813 0.6256 0.2557 0.034 Uiso 1 1 calc R . .
C44 C 0.79679(19) 0.70493(18) 0.22506(10) 0.0409(10) Uani 1 1 d . . .
H44A H 0.7786 0.7095 0.2042 0.061 Uiso 1 1 calc R . .
H44B H 0.8460 0.7277 0.2237 0.061 Uiso 1 1 calc R . .
H44C H 0.7837 0.7254 0.2425 0.061 Uiso 1 1 calc R . .
C45 C 0.69130(18) 0.5901(2) 0.23103(10) 0.0401(10) Uani 1 1 d . . .
H45A H 0.6769 0.5921 0.2087 0.060 Uiso 1 1 calc R . .
H45B H 0.6733 0.6104 0.2461 0.060 Uiso 1 1 calc R . .
H45C H 0.6744 0.5430 0.2372 0.060 Uiso 1 1 calc R . .
C46 C 0.84558(16) 0.45689(16) 0.20982(8) 0.0262(8) Uani 1 1 d . . .
H46 H 0.8437 0.4541 0.2342 0.031 Uiso 1 1 calc R . .
C47 C 0.91491(17) 0.46953(18) 0.19943(10) 0.0356(10) Uani 1 1 d . . .
H47A H 0.9179 0.4709 0.1755 0.053 Uiso 1 1 calc R . .
H47B H 0.9216 0.4332 0.2077 0.053 Uiso 1 1 calc R . .
H47C H 0.9497 0.5126 0.2084 0.053 Uiso 1 1 calc R . .
C48 C 0.78917(18) 0.38923(17) 0.19661(10) 0.0371(10) Uani 1 1 d . . .
H48A H 0.7454 0.3828 0.2034 0.056 Uiso 1 1 calc R . .
H48B H 0.7948 0.3526 0.2053 0.056 Uiso 1 1 calc R . .
H48C H 0.7914 0.3892 0.1727 0.056 Uiso 1 1 calc R . .
C49 C 0.83523(17) 0.60468(18) 0.11873(8) 0.0315(9) Uani 1 1 d . . .
C50 C 0.76536(17) 0.59581(18) 0.11083(8) 0.0295(9) Uani 1 1 d . . .
C51 C 0.70745(19) 0.5331(2) 0.11650(9) 0.0430(11) Uani 1 1 d . . .
H51 H 0.7128 0.4969 0.1241 0.052 Uiso 1 1 calc R . .
C52 C 0.6433(2) 0.5221(2) 0.11151(10) 0.0498(13) Uani 1 1 d . . .
H52 H 0.6055 0.4787 0.1152 0.060 Uiso 1 1 calc R . .
C53 C 0.6339(2) 0.5740(2) 0.10109(10) 0.0446(11) Uani 1 1 d . . .
H53 H 0.5899 0.5669 0.0976 0.054 Uiso 1 1 calc R . .
C54 C 0.68962(19) 0.6364(2) 0.09583(9) 0.0439(10) Uani 1 1 d . . .
H54 H 0.6837 0.6727 0.0889 0.053 Uiso 1 1 calc R . .
C55 C 0.75472(17) 0.64723(19) 0.10051(8) 0.0316(9) Uani 1 1 d . . .
H55 H 0.7923 0.6906 0.0965 0.038 Uiso 1 1 calc R . .
C56 C 0.89147(17) 0.67754(19) 0.11300(10) 0.0370(10) Uani 1 1 d . . .
C57 C 0.9322(2) 0.7203(2) 0.13718(12) 0.0533(13) Uani 1 1 d . . .
H57 H 0.9253 0.7051 0.1592 0.064 Uiso 1 1 calc R . .
C58 C 0.9841(2) 0.7865(3) 0.12997(15) 0.0782(18) Uani 1 1 d . . .
H58 H 1.0123 0.8150 0.1469 0.094 Uiso 1 1 calc R . .
C59 C 0.9934(2) 0.8092(3) 0.09792(17) 0.0843(19) Uani 1 1 d . . .
H59 H 1.0277 0.8538 0.0928 0.101 Uiso 1 1 calc R . .
C60 C 0.9530(2) 0.7674(3) 0.07353(14) 0.0707(15) Uani 1 1 d . . .
H60 H 0.9590 0.7835 0.0517 0.085 Uiso 1 1 calc R . .
C61 C 0.9036(2) 0.7020(2) 0.08047(11) 0.0509(11) Uani 1 1 d . . .
H61 H 0.8774 0.6732 0.0632 0.061 Uiso 1 1 calc R . .
C62 C 0.85348(18) 0.56079(18) 0.09666(8) 0.0319(9) Uani 1 1 d . . .
C63 C 0.8115(2) 0.5178(2) 0.07289(10) 0.0535(12) Uani 1 1 d . . .
H63 H 0.7682 0.5130 0.0702 0.064 Uiso 1 1 calc R . .
C64 C 0.8304(2) 0.4812(3) 0.05263(10) 0.0655(13) Uani 1 1 d . . .
H64 H 0.7999 0.4509 0.0369 0.079 Uiso 1 1 calc R . .
C65 C 0.8943(2) 0.4895(2) 0.05580(10) 0.0538(11) Uani 1 1 d . . .
H65 H 0.9084 0.4661 0.0416 0.065 Uiso 1 1 calc R . .
C66 C 0.9375(2) 0.5317(2) 0.07966(9) 0.0409(10) Uani 1 1 d . . .
H66 H 0.9806 0.5361 0.0825 0.049 Uiso 1 1 calc R . .
C67 C 0.91748(18) 0.56759(19) 0.09939(9) 0.0349(10) Uani 1 1 d . . .
H67 H 0.9480 0.5977 0.1152 0.042 Uiso 1 1 calc R . .
C68 C 0.8870(4) 0.8772(6) 0.3360(2) 0.041(4) Uiso 0.25 1 d PDU B -1
H68A H 0.9278 0.8963 0.3495 0.061 Uiso 0.25 1 calc PR B -1
H68B H 0.8496 0.8406 0.3480 0.061 Uiso 0.25 1 calc PR B -1
H68C H 0.8759 0.9123 0.3310 0.061 Uiso 0.25 1 calc PR B -1
C69 C 0.8989(3) 0.8502(6) 0.3046(2) 0.042(4) Uiso 0.25 1 d PDU B -1
H69A H 0.8689 0.8508 0.2873 0.051 Uiso 0.25 1 calc PR B -1
H69B H 0.8874 0.8029 0.3079 0.051 Uiso 0.25 1 calc PR B -1
C70 C 0.9715(4) 0.8914(8) 0.2934(3) 0.145(12) Uiso 0.25 1 d PDU B -1
H70A H 0.9840 0.9392 0.2914 0.174 Uiso 0.25 1 calc PR B -1
H70B H 1.0014 0.8882 0.3099 0.174 Uiso 0.25 1 calc PR B -1
C71 C 0.9815(4) 0.8664(7) 0.2606(2) 0.092(7) Uiso 0.25 1 d PDU B -1
H71A H 0.9743 0.8204 0.2632 0.110 Uiso 0.25 1 calc PR B -1
H71B H 0.9478 0.8644 0.2448 0.110 Uiso 0.25 1 calc PR B -1
C72 C 1.0516(4) 0.9122(13) 0.24743(19) 0.192(16) Uiso 0.25 1 d PDU B -1
H72A H 1.0679 0.9586 0.2554 0.230 Uiso 0.25 1 calc PR B -1
H72B H 1.0823 0.8972 0.2558 0.230 Uiso 0.25 1 calc PR B -1
C73 C 1.0532(7) 0.9125(10) 0.2106(2) 0.065(6) Uiso 0.25 1 d PDU B -1
H73A H 1.0577 0.8746 0.2028 0.098 Uiso 0.25 1 calc PR B -1
H73B H 1.0915 0.9548 0.2029 0.098 Uiso 0.25 1 calc PR B -1
H73C H 1.0113 0.9085 0.2021 0.098 Uiso 0.25 1 calc PR B -1
H1 H 0.6288(13) 0.3860(14) 0.2788(7) 0.014(8) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N1 2.091(3) . ?
Mn1 N2 2.129(3) . ?
Mn1 C1 2.552(3) . ?
Mn1 H1 1.84(3) . ?
N1 C1 1.341(4) . ?
N1 C6 1.424(4) . ?
N2 C1 1.346(4) . ?
N2 C37 1.430(4) . ?
C1 C2 1.567(4) . ?
C2 C4A 1.504(6) . ?
C2 C3 1.504(7) . ?
C2 C3A 1.522(5) . ?
C2 C5 1.524(6) . ?
C2 C4 1.556(7) . ?
C2 C5A 1.557(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6 C11 1.406(5) . ?
C6 C7 1.407(5) . ?
C7 C8 1.392(5) . ?
C7 C12 1.537(5) . ?
C8 C9 1.385(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(5) . ?
C9 C18 1.562(5) . ?
C10 C11 1.402(5) . ?
C10 H10 0.9500 . ?
C11 C15 1.522(5) . ?
C12 C14 1.522(5) . ?
C12 C13 1.529(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.517(5) . ?
C15 C16 1.528(6) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C31 1.551(4) . ?
C18 C19 1.552(5) . ?
C18 C25 1.557(5) . ?
C19 C20 1.388(5) . ?
C19 C24 1.391(5) . ?
C20 C21 1.392(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.394(5) . ?
C25 C30 1.399(5) . ?
C26 C27 1.398(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.371(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.386(5) . ?
C31 C32 1.411(5) . ?
C32 C33 1.386(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.408(5) . ?
C37 C38 1.422(5) . ?
C38 C39 1.392(5) . ?
C38 C43 1.525(5) . ?
C39 C40 1.397(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(5) . ?
C40 C49 1.563(5) . ?
C41 C42 1.406(5) . ?
C41 H41 0.9500 . ?
C42 C46 1.527(5) . ?
C43 C45 1.533(5) . ?
C43 C44 1.560(5) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.528(5) . ?
C46 C48 1.539(5) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C56 1.535(5) . ?
C49 C50 1.546(5) . ?
C49 C62 1.557(5) . ?
C50 C55 1.385(5) . ?
C50 C51 1.407(5) . ?
C51 C52 1.378(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.379(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.400(5) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.378(6) . ?
C56 C61 1.417(6) . ?
C57 C58 1.414(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.388(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.374(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.383(6) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C63 1.377(5) . ?
C62 C67 1.402(5) . ?
C63 C64 1.396(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.383(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.385(5) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.512(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.518(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.518(7) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.514(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.507(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn1 N2 63.11(10) . . ?
N1 Mn1 C1 31.64(10) . . ?
N2 Mn1 C1 31.81(10) . . ?
N1 Mn1 H1 120.2(9) . . ?
N2 Mn1 H1 129.7(9) . . ?
C1 Mn1 H1 135.4(9) . . ?
C1 N1 C6 127.6(3) . . ?
C1 N1 Mn1 93.47(19) . . ?
C6 N1 Mn1 138.37(19) . . ?
C1 N2 C37 129.9(3) . . ?
C1 N2 Mn1 91.66(18) . . ?
C37 N2 Mn1 138.4(2) . . ?
N1 C1 N2 110.6(3) . . ?
N1 C1 C2 123.7(3) . . ?
N2 C1 C2 124.3(3) . . ?
N1 C1 Mn1 54.90(15) . . ?
N2 C1 Mn1 56.53(15) . . ?
C2 C1 Mn1 161.3(2) . . ?
C4A C2 C3 132.3(5) . . ?
C4A C2 C3A 107.4(5) . . ?
C3 C2 C3A 58.1(7) . . ?
C4A C2 C5 32.3(5) . . ?
C3 C2 C5 116.7(7) . . ?
C3A C2 C5 127.6(5) . . ?
C4A C2 C4 67.8(5) . . ?
C3 C2 C4 108.0(7) . . ?
C3A C2 C4 50.7(6) . . ?
C5 C2 C4 99.3(6) . . ?
C4A C2 C5A 110.1(5) . . ?
C3 C2 C5A 46.3(6) . . ?
C3A C2 C5A 102.5(6) . . ?
C5 C2 C5A 80.3(6) . . ?
C4 C2 C5A 145.6(5) . . ?
C4A C2 C1 118.3(3) . . ?
C3 C2 C1 108.0(4) . . ?
C3A C2 C1 115.7(3) . . ?
C5 C2 C1 114.7(4) . . ?
C4 C2 C1 109.5(4) . . ?
C5A C2 C1 101.5(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
C2 C3A H3A1 109.5 . . ?
C2 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
C2 C4A H4A1 109.5 . . ?
C2 C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2 C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
C2 C5A H5A1 109.5 . . ?
C2 C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C2 C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C11 C6 C7 119.7(3) . . ?
C11 C6 N1 119.5(3) . . ?
C7 C6 N1 120.6(3) . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 C12 118.5(3) . . ?
C6 C7 C12 122.3(3) . . ?
C9 C8 C7 122.1(3) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 118.0(3) . . ?
C8 C9 C18 121.3(3) . . ?
C10 C9 C18 120.4(3) . . ?
C9 C10 C11 121.8(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C6 118.8(3) . . ?
C10 C11 C15 118.6(3) . . ?
C6 C11 C15 122.5(3) . . ?
C14 C12 C13 110.7(3) . . ?
C14 C12 C7 110.8(3) . . ?
C13 C12 C7 112.0(3) . . ?
C14 C12 H12 107.7 . . ?
C13 C12 H12 107.7 . . ?
C7 C12 H12 107.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C11 111.8(3) . . ?
C17 C15 C16 110.1(4) . . ?
C11 C15 C16 112.9(3) . . ?
C17 C15 H15 107.3 . . ?
C11 C15 H15 107.3 . . ?
C16 C15 H15 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C31 C18 C19 112.1(3) . . ?
C31 C18 C25 113.6(3) . . ?
C19 C18 C25 103.3(3) . . ?
C31 C18 C9 102.5(2) . . ?
C19 C18 C9 112.2(3) . . ?
C25 C18 C9 113.5(3) . . ?
C20 C19 C24 117.8(3) . . ?
C20 C19 C18 121.8(3) . . ?
C24 C19 C18 120.1(3) . . ?
C19 C20 C21 122.0(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C22 119.0(4) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 121.0(3) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C30 117.6(3) . . ?
C26 C25 C18 119.8(3) . . ?
C30 C25 C18 122.3(3) . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 118.1(4) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C28 C29 C30 121.4(4) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C25 121.0(4) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C36 C31 C32 116.9(3) . . ?
C36 C31 C18 123.6(3) . . ?
C32 C31 C18 119.1(3) . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 118.6(3) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C34 C35 C36 120.8(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 121.4(4) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C42 C37 C38 119.0(3) . . ?
C42 C37 N2 120.2(3) . . ?
C38 C37 N2 120.1(3) . . ?
C39 C38 C37 118.8(3) . . ?
C39 C38 C43 118.7(3) . . ?
C37 C38 C43 122.3(3) . . ?
C38 C39 C40 122.9(3) . . ?
C38 C39 H39 118.5 . . ?
C40 C39 H39 118.5 . . ?
C41 C40 C39 117.3(3) . . ?
C41 C40 C49 125.2(3) . . ?
C39 C40 C49 117.4(3) . . ?
C40 C41 C42 122.7(3) . . ?
C40 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C41 C42 C37 119.3(3) . . ?
C41 C42 C46 118.1(3) . . ?
C37 C42 C46 122.6(3) . . ?
C38 C43 C45 110.5(3) . . ?
C38 C43 C44 113.2(3) . . ?
C45 C43 C44 110.8(3) . . ?
C38 C43 H43 107.4 . . ?
C45 C43 H43 107.4 . . ?
C44 C43 H43 107.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 C47 112.7(3) . . ?
C42 C46 C48 110.5(3) . . ?
C47 C46 C48 111.4(3) . . ?
C42 C46 H46 107.3 . . ?
C47 C46 H46 107.3 . . ?
C48 C46 H46 107.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C56 C49 C50 111.3(3) . . ?
C56 C49 C62 105.3(3) . . ?
C50 C49 C62 113.0(3) . . ?
C56 C49 C40 112.0(3) . . ?
C50 C49 C40 104.7(3) . . ?
C62 C49 C40 110.7(3) . . ?
C55 C50 C51 116.3(3) . . ?
C55 C50 C49 124.4(3) . . ?
C51 C50 C49 119.2(3) . . ?
C52 C51 C50 122.6(4) . . ?
C52 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?
C51 C52 C53 120.1(4) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 118.7(4) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C53 C54 C55 121.0(4) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C50 C55 C54 121.2(3) . . ?
C50 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C57 C56 C61 117.6(4) . . ?
C57 C56 C49 124.6(4) . . ?
C61 C56 C49 117.8(3) . . ?
C56 C57 C58 121.5(4) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
C59 C58 C57 119.3(5) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C60 C59 C58 120.0(5) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C61 120.6(5) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C60 C61 C56 121.0(4) . . ?
C60 C61 H61 119.5 . . ?
C56 C61 H61 119.5 . . ?
C63 C62 C67 117.1(4) . . ?
C63 C62 C49 123.7(3) . . ?
C67 C62 C49 119.2(3) . . ?
C62 C63 C64 122.3(4) . . ?
C62 C63 H63 118.9 . . ?
C64 C63 H63 118.9 . . ?
C65 C64 C63 119.2(4) . . ?
C65 C64 H64 120.4 . . ?
C63 C64 H64 120.4 . . ?
C66 C65 C64 120.0(4) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 119.6(4) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 H66 120.2 . . ?
C66 C67 C62 121.9(3) . . ?
C66 C67 H67 119.1 . . ?
C62 C67 H67 119.1 . . ?
C68 C69 C70 111.6(6) . . ?
C68 C69 H69A 109.3 . . ?
C70 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
C70 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C71 C70 C69 110.9(6) . . ?
C71 C70 H70A 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 108.0 . . ?
C72 C71 C70 111.2(7) . . ?
C72 C71 H71A 109.4 . . ?
C70 C71 H71A 109.4 . . ?
C72 C71 H71B 109.4 . . ?
C70 C71 H71B 109.4 . . ?
H71A C71 H71B 108.0 . . ?
C73 C72 C71 112.0(7) . . ?
C73 C72 H72A 109.2 . . ?
C71 C72 H72A 109.2 . . ?
C73 C72 H72B 109.2 . . ?
C71 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.081

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 383 46 ' '
2 0.000 0.000 0.500 383 46 ' '
3 0.333 0.667 0.421 143 21 ' '
4 0.333 0.667 0.921 143 21 ' '
5 0.333 0.667 0.071 8 0 ' '
6 0.333 0.667 0.571 8 0 ' '
7 0.667 0.333 0.079 143 20 ' '
8 0.667 0.333 0.579 143 20 ' '
9 0.667 0.333 0.429 8 0 ' '
10 0.667 0.333 0.929 8 0 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound5
_database_code_depnum_ccdc_archive 'CCDC 1436860'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2015-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H43 Mn N2 O4'
_chemical_formula_weight         586.63

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5137(4)
_cell_length_b                   10.4772(5)
_cell_length_c                   17.1114(8)
_cell_angle_alpha                85.869(4)
_cell_angle_beta                 83.117(4)
_cell_angle_gamma                67.869(4)
_cell_volume                     1567.89(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   'SCALE3 ABSPACK'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Gemini Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10159
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6112
_reflns_number_gt                4661
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 The carbon and hydrogen atoms of the methyl groups of the tert-butyl
 substituent were found to be disordered over two sites. This disorder was
 modelled, and the carbon atoms of both disordered sets refined anisotropically.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0612P)²+0.1206P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6112
_refine_ls_number_parameters     403
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.90759(4) 0.52190(4) 0.69533(2) 0.01987(14) Uani 1 1 d . . .
O1 O 1.0092(2) 0.6140(2) 0.83226(13) 0.0408(5) Uani 1 1 d . . .
O2 O 0.8714(3) 0.4480(2) 0.53461(11) 0.0386(5) Uani 1 1 d . . .
O3 O 1.2313(2) 0.3418(2) 0.66268(14) 0.0463(6) Uani 1 1 d . . .
O4 O 0.9561(3) 0.7605(2) 0.61087(12) 0.0396(6) Uani 1 1 d . . .
N1 N 0.6795(2) 0.5992(2) 0.73448(12) 0.0177(5) Uani 1 1 d . . .
N2 N 0.8219(2) 0.3885(2) 0.75809(11) 0.0162(5) Uani 1 1 d . . .
C1 C 0.6805(3) 0.4803(3) 0.76810(14) 0.0204(6) Uani 1 1 d . A .
C2 C 0.5451(3) 0.4545(3) 0.80982(14) 0.0215(6) Uani 1 1 d D . .
C3 C 0.4683(8) 0.5444(7) 0.8783(4) 0.040(2) Uani 0.452(4) 1 d PD A 1
H3A H 0.5427 0.5342 0.9155 0.060 Uiso 0.452(4) 1 calc PR A 1
H3B H 0.3860 0.5173 0.9045 0.060 Uiso 0.452(4) 1 calc PR A 1
H3C H 0.4259 0.6407 0.8597 0.060 Uiso 0.452(4) 1 calc PR A 1
C3A C 0.5692(6) 0.4216(6) 0.8980(3) 0.0329(15) Uani 0.548(4) 1 d PD A 2
H3A1 H 0.5895 0.4961 0.9200 0.049 Uiso 0.548(4) 1 calc PR A 2
H3A2 H 0.6562 0.3347 0.9033 0.049 Uiso 0.548(4) 1 calc PR A 2
H3A3 H 0.4773 0.4132 0.9265 0.049 Uiso 0.548(4) 1 calc PR A 2
C4 C 0.5757(7) 0.3014(5) 0.8414(4) 0.0271(16) Uani 0.452(4) 1 d PD A 1
H4A H 0.6393 0.2802 0.8852 0.041 Uiso 0.452(4) 1 calc PR A 1
H4B H 0.6284 0.2374 0.7989 0.041 Uiso 0.452(4) 1 calc PR A 1
H4C H 0.4783 0.2920 0.8597 0.041 Uiso 0.452(4) 1 calc PR A 1
C4A C 0.5232(6) 0.3369(5) 0.7746(3) 0.0363(15) Uani 0.548(4) 1 d PD A 2
H4A1 H 0.6098 0.2513 0.7836 0.055 Uiso 0.548(4) 1 calc PR A 2
H4A2 H 0.5167 0.3545 0.7179 0.055 Uiso 0.548(4) 1 calc PR A 2
H4A3 H 0.4288 0.3281 0.7994 0.055 Uiso 0.548(4) 1 calc PR A 2
C5 C 0.4272(7) 0.4747(8) 0.7498(4) 0.0386(19) Uani 0.452(4) 1 d PD A 1
H5A H 0.3440 0.4478 0.7749 0.058 Uiso 0.452(4) 1 calc PR A 1
H5B H 0.4774 0.4173 0.7042 0.058 Uiso 0.452(4) 1 calc PR A 1
H5C H 0.3859 0.5718 0.7324 0.058 Uiso 0.452(4) 1 calc PR A 1
C5A C 0.3892(5) 0.5797(5) 0.8082(3) 0.0290(14) Uani 0.548(4) 1 d PD A 2
H5A1 H 0.3085 0.5555 0.8389 0.043 Uiso 0.548(4) 1 calc PR A 2
H5A2 H 0.3646 0.6022 0.7536 0.043 Uiso 0.548(4) 1 calc PR A 2
H5A3 H 0.3969 0.6597 0.8309 0.043 Uiso 0.548(4) 1 calc PR A 2
C6 C 0.5624(3) 0.7331(3) 0.73069(16) 0.0254(6) Uani 1 1 d . . .
C7 C 0.4849(3) 0.7749(3) 0.66239(17) 0.0378(8) Uani 1 1 d . . .
C8 C 0.3794(4) 0.9103(4) 0.6580(2) 0.0596(12) Uani 1 1 d . . .
H8 H 0.3271 0.9406 0.6122 0.071 Uiso 1 1 calc R . .
C9 C 0.3489(4) 1.0003(4) 0.7172(3) 0.0648(13) Uani 1 1 d . . .
H9 H 0.2745 1.0908 0.7129 0.078 Uiso 1 1 calc R . .
C10 C 0.4258(4) 0.9596(3) 0.7827(2) 0.0481(10) Uani 1 1 d . . .
H10 H 0.4059 1.0232 0.8233 0.058 Uiso 1 1 calc R . .
C11 C 0.5332(3) 0.8263(3) 0.79100(17) 0.0307(7) Uani 1 1 d . . .
C12 C 0.5132(4) 0.6824(4) 0.59451(17) 0.0440(9) Uani 1 1 d . . .
H12 H 0.5834 0.5881 0.6100 0.053 Uiso 1 1 calc R . .
C13 C 0.3656(4) 0.6713(5) 0.5725(2) 0.0680(13) Uani 1 1 d . . .
H13A H 0.3141 0.6411 0.6190 0.102 Uiso 1 1 calc R . .
H13B H 0.3911 0.6041 0.5310 0.102 Uiso 1 1 calc R . .
H13C H 0.2980 0.7615 0.5535 0.102 Uiso 1 1 calc R . .
C14 C 0.5914(4) 0.7328(5) 0.52177(19) 0.0619(12) Uani 1 1 d . . .
H14A H 0.5219 0.8227 0.5034 0.093 Uiso 1 1 calc R . .
H14B H 0.6180 0.6663 0.4798 0.093 Uiso 1 1 calc R . .
H14C H 0.6843 0.7415 0.5357 0.093 Uiso 1 1 calc R . .
C15 C 0.6155(3) 0.7927(3) 0.86449(17) 0.0323(7) Uani 1 1 d . . .
H15 H 0.6823 0.6927 0.8644 0.039 Uiso 1 1 calc R . .
C16 C 0.5068(5) 0.8198(5) 0.9407(2) 0.0634(11) Uani 1 1 d . . .
H16A H 0.4462 0.9187 0.9442 0.095 Uiso 1 1 calc R . .
H16B H 0.5662 0.7886 0.9862 0.095 Uiso 1 1 calc R . .
H16C H 0.4386 0.7693 0.9405 0.095 Uiso 1 1 calc R . .
C17 C 0.7170(4) 0.8764(4) 0.8644(3) 0.0574(10) Uani 1 1 d . . .
H17A H 0.7802 0.8667 0.8139 0.086 Uiso 1 1 calc R . .
H17B H 0.7828 0.8424 0.9072 0.086 Uiso 1 1 calc R . .
H17C H 0.6530 0.9737 0.8720 0.086 Uiso 1 1 calc R . .
C18 C 0.8891(3) 0.2456(3) 0.78079(14) 0.0184(6) Uani 1 1 d . . .
C19 C 0.9003(3) 0.1429(3) 0.72949(14) 0.0210(6) Uani 1 1 d . . .
C20 C 0.9746(3) 0.0051(3) 0.75151(16) 0.0263(6) Uani 1 1 d . . .
H20 H 0.9825 -0.0650 0.7170 0.032 Uiso 1 1 calc R . .
C21 C 1.0370(3) -0.0317(3) 0.82258(16) 0.0289(7) Uani 1 1 d . . .
H21 H 1.0864 -0.1261 0.8370 0.035 Uiso 1 1 calc R . .
C22 C 1.0272(3) 0.0692(3) 0.87209(16) 0.0264(6) Uani 1 1 d . . .
H22 H 1.0701 0.0431 0.9209 0.032 Uiso 1 1 calc R . .
C23 C 0.9561(3) 0.2090(3) 0.85296(14) 0.0208(6) Uani 1 1 d . . .
C24 C 0.8392(3) 0.1745(3) 0.64942(15) 0.0248(6) Uani 1 1 d . . .
H24 H 0.7829 0.2763 0.6444 0.030 Uiso 1 1 calc R . .
C25 C 0.7285(4) 0.1035(3) 0.63872(19) 0.0399(8) Uani 1 1 d . . .
H25A H 0.7824 0.0033 0.6413 0.060 Uiso 1 1 calc R . .
H25B H 0.6885 0.1312 0.5874 0.060 Uiso 1 1 calc R . .
H25C H 0.6440 0.1307 0.6806 0.060 Uiso 1 1 calc R . .
C26 C 0.9704(4) 0.1332(3) 0.58443(16) 0.0374(8) Uani 1 1 d . . .
H26A H 1.0419 0.1772 0.5921 0.056 Uiso 1 1 calc R . .
H26B H 0.9305 0.1628 0.5332 0.056 Uiso 1 1 calc R . .
H26C H 1.0232 0.0328 0.5861 0.056 Uiso 1 1 calc R . .
C27 C 0.9596(3) 0.3136(3) 0.90795(15) 0.0243(6) Uani 1 1 d . . .
H27 H 0.8946 0.4071 0.8885 0.029 Uiso 1 1 calc R . .
C28 C 0.8974(4) 0.2930(4) 0.99291(16) 0.0442(9) Uani 1 1 d . . .
H28A H 0.7938 0.2940 0.9935 0.066 Uiso 1 1 calc R . .
H28B H 0.8952 0.3675 1.0251 0.066 Uiso 1 1 calc R . .
H28C H 0.9634 0.2042 1.0144 0.066 Uiso 1 1 calc R . .
C29 C 1.1227(3) 0.3091(3) 0.9063(2) 0.0423(8) Uani 1 1 d . . .
H29A H 1.1881 0.2192 0.9267 0.063 Uiso 1 1 calc R . .
H29B H 1.1231 0.3819 0.9391 0.063 Uiso 1 1 calc R . .
H29C H 1.1613 0.3236 0.8520 0.063 Uiso 1 1 calc R . .
C30 C 0.9617(3) 0.5776(3) 0.78399(17) 0.0267(6) Uani 1 1 d . . .
C31 C 0.8755(3) 0.4730(3) 0.59784(16) 0.0259(6) Uani 1 1 d . . .
C32 C 1.1058(3) 0.4115(3) 0.67525(16) 0.0278(7) Uani 1 1 d . . .
C33 C 0.9353(3) 0.6684(3) 0.64359(15) 0.0259(6) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C33 1.806(3) . ?
Mn1 C32 1.808(3) . ?
Mn1 C30 1.857(3) . ?
Mn1 C31 1.872(3) . ?
Mn1 N2 2.050(2) . ?
Mn1 N1 2.054(2) . ?
O1 C30 1.138(3) . ?
O2 C31 1.140(3) . ?
O3 C32 1.145(3) . ?
O4 C33 1.150(3) . ?
N1 C1 1.331(3) . ?
N1 C6 1.428(3) . ?
N2 C1 1.326(3) . ?
N2 C18 1.434(3) . ?
C1 C2 1.502(4) . ?
C2 C3 1.492(5) . ?
C2 C4A 1.502(5) . ?
C2 C3A 1.548(4) . ?
C2 C5 1.558(5) . ?
C2 C5A 1.569(4) . ?
C2 C4 1.585(5) . ?
C6 C11 1.403(4) . ?
C6 C7 1.411(4) . ?
C7 C8 1.398(5) . ?
C7 C12 1.501(5) . ?
C8 C9 1.364(6) . ?
C9 C10 1.366(5) . ?
C10 C11 1.395(4) . ?
C11 C15 1.511(4) . ?
C12 C14 1.537(4) . ?
C12 C13 1.543(5) . ?
C15 C17 1.528(5) . ?
C15 C16 1.537(4) . ?
C18 C19 1.403(4) . ?
C18 C23 1.420(3) . ?
C19 C20 1.394(4) . ?
C19 C24 1.518(3) . ?
C20 C21 1.383(4) . ?
C21 C22 1.370(4) . ?
C22 C23 1.396(4) . ?
C23 C27 1.507(4) . ?
C24 C26 1.520(4) . ?
C24 C25 1.533(4) . ?
C27 C29 1.532(4) . ?
C27 C28 1.535(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
C33 Mn1 C32 93.06(12) . . ?
C33 Mn1 C30 87.12(12) . . ?
C32 Mn1 C30 87.52(13) . . ?
C33 Mn1 C31 86.44(12) . . ?
C32 Mn1 C31 87.51(13) . . ?
C30 Mn1 C31 171.64(12) . . ?
C33 Mn1 N2 165.98(10) . . ?
C32 Mn1 N2 100.96(10) . . ?
C30 Mn1 N2 93.71(10) . . ?
C31 Mn1 N2 93.83(10) . . ?
C33 Mn1 N1 102.81(10) . . ?
C32 Mn1 N1 164.12(10) . . ?
C30 Mn1 N1 92.79(10) . . ?
C31 Mn1 N1 93.83(10) . . ?
N2 Mn1 N1 63.17(8) . . ?
C1 N1 C6 132.4(2) . . ?
C1 N1 Mn1 94.22(15) . . ?
C6 N1 Mn1 133.36(16) . . ?
C1 N2 C18 132.4(2) . . ?
C1 N2 Mn1 94.59(15) . . ?
C18 N2 Mn1 132.93(16) . . ?
N2 C1 N1 108.0(2) . . ?
N2 C1 C2 126.0(2) . . ?
N1 C1 C2 126.0(2) . . ?
C3 C2 C1 114.3(3) . . ?
C3 C2 C4A 134.4(4) . . ?
C1 C2 C4A 111.1(3) . . ?
C3 C2 C3A 51.9(3) . . ?
C1 C2 C3A 109.0(3) . . ?
C4A C2 C3A 109.7(4) . . ?
C3 C2 C5 109.1(4) . . ?
C1 C2 C5 108.9(3) . . ?
C4A C2 C5 56.7(4) . . ?
C3A C2 C5 142.0(4) . . ?
C3 C2 C5A 56.2(4) . . ?
C1 C2 C5A 115.0(3) . . ?
C4A C2 C5A 106.0(3) . . ?
C3A C2 C5A 105.7(3) . . ?
C5 C2 C5A 55.4(4) . . ?
C3 C2 C4 106.0(4) . . ?
C1 C2 C4 115.9(3) . . ?
C4A C2 C4 48.8(3) . . ?
C3A C2 C4 62.3(3) . . ?
C5 C2 C4 101.7(4) . . ?
C5A C2 C4 128.7(3) . . ?
C11 C6 C7 120.1(3) . . ?
C11 C6 N1 120.6(2) . . ?
C7 C6 N1 119.1(3) . . ?
C8 C7 C6 117.7(3) . . ?
C8 C7 C12 119.2(3) . . ?
C6 C7 C12 123.1(3) . . ?
C9 C8 C7 122.4(3) . . ?
C8 C9 C10 119.6(3) . . ?
C9 C10 C11 121.2(4) . . ?
C10 C11 C6 119.1(3) . . ?
C10 C11 C15 117.1(3) . . ?
C6 C11 C15 123.8(2) . . ?
C7 C12 C14 110.7(3) . . ?
C7 C12 C13 112.7(3) . . ?
C14 C12 C13 109.2(3) . . ?
C11 C15 C17 110.3(3) . . ?
C11 C15 C16 113.1(3) . . ?
C17 C15 C16 108.8(3) . . ?
C19 C18 C23 120.2(2) . . ?
C19 C18 N2 120.5(2) . . ?
C23 C18 N2 119.1(2) . . ?
C20 C19 C18 119.0(2) . . ?
C20 C19 C24 118.0(2) . . ?
C18 C19 C24 123.1(2) . . ?
C21 C20 C19 121.3(3) . . ?
C22 C21 C20 119.5(2) . . ?
C21 C22 C23 121.9(2) . . ?
C22 C23 C18 118.1(3) . . ?
C22 C23 C27 118.7(2) . . ?
C18 C23 C27 123.2(2) . . ?
C19 C24 C26 110.1(2) . . ?
C19 C24 C25 112.8(2) . . ?
C26 C24 C25 109.7(3) . . ?
C23 C27 C29 109.9(2) . . ?
C23 C27 C28 113.0(2) . . ?
C29 C27 C28 109.8(3) . . ?
O1 C30 Mn1 171.5(3) . . ?
O2 C31 Mn1 171.1(2) . . ?
O3 C32 Mn1 179.8(3) . . ?
O4 C33 Mn1 178.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.071
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound6
_database_code_depnum_ccdc_archive 'CCDC 1436861'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2015-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H86 Mn2 N4 O2'
_chemical_formula_weight         981.19

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2505(4)
_cell_length_b                   10.6927(4)
_cell_length_c                   14.2503(6)
_cell_angle_alpha                105.002(3)
_cell_angle_beta                 103.792(3)
_cell_angle_gamma                106.646(4)
_cell_volume                     1360.52(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-brown
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   'SCALE3 ABSPACK'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Gemini Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9780
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5334
_reflns_number_gt                3646
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 The carbon and hydrogen atoms of the methyl groups of the tert-butyl
 substituent were found to be disordered over two sites. This disorder was
 modelled, and the carbon atoms of the major disordered set refined anisotropically,
 while those of the minor set were refined isotropically.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0307P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5334
_refine_ls_number_parameters     325
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.953
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.53513(4) 0.58514(4) 0.59458(3) 0.01912(12) Uani 1 1 d . . .
O1 O 0.5341(2) 0.41338(16) 0.53433(11) 0.0314(5) Uani 1 1 d . . .
N1 N 0.6043(2) 0.6158(2) 0.74474(13) 0.0232(5) Uani 1 1 d . . .
C1 C 0.6057(2) 0.7464(2) 0.77540(16) 0.0158(5) Uani 1 1 d . A .
N2 N 0.5612(2) 0.77358(19) 0.68923(13) 0.0203(5) Uani 1 1 d . . .
C2 C 0.6485(3) 0.8420(2) 0.88722(16) 0.0216(6) Uani 1 1 d D . .
C3 C 0.5351(4) 0.7803(3) 0.9332(2) 0.0381(9) Uani 0.890(3) 1 d PD A 1
H3A H 0.4387 0.7663 0.8893 0.057 Uiso 0.890(3) 1 calc PR A 1
H3B H 0.5566 0.8447 1.0027 0.057 Uiso 0.890(3) 1 calc PR A 1
H3C H 0.5376 0.6907 0.9367 0.057 Uiso 0.890(3) 1 calc PR A 1
C4 C 0.7964(3) 0.8524(3) 0.9510(2) 0.0393(9) Uani 0.890(3) 1 d PD A 1
H4A H 0.7926 0.7595 0.9501 0.059 Uiso 0.890(3) 1 calc PR A 1
H4B H 0.8226 0.9141 1.0223 0.059 Uiso 0.890(3) 1 calc PR A 1
H4C H 0.8690 0.8904 0.9214 0.059 Uiso 0.890(3) 1 calc PR A 1
C5 C 0.6544(3) 0.9901(3) 0.8984(2) 0.0272(8) Uani 0.890(3) 1 d PD A 1
H5A H 0.7290 1.0351 0.8729 0.041 Uiso 0.890(3) 1 calc PR A 1
H5B H 0.6776 1.0440 0.9713 0.041 Uiso 0.890(3) 1 calc PR A 1
H5C H 0.5602 0.9860 0.8582 0.041 Uiso 0.890(3) 1 calc PR A 1
C6 C 0.6261(3) 0.5272(2) 0.80143(16) 0.0208(6) Uani 1 1 d . . .
C7 C 0.5069(3) 0.4388(2) 0.81505(17) 0.0233(6) Uani 1 1 d . . .
C8 C 0.5290(3) 0.3428(3) 0.86067(18) 0.0287(6) Uani 1 1 d . . .
H8 H 0.4499 0.2821 0.8708 0.034 Uiso 1 1 calc R . .
C9 C 0.6626(3) 0.3341(3) 0.89140(18) 0.0312(7) Uani 1 1 d . . .
H9 H 0.6755 0.2688 0.9235 0.037 Uiso 1 1 calc R . .
C10 C 0.7777(3) 0.4195(3) 0.87586(17) 0.0273(6) Uani 1 1 d . . .
H10 H 0.8694 0.4118 0.8969 0.033 Uiso 1 1 calc R . .
C11 C 0.7629(3) 0.5171(2) 0.82988(16) 0.0217(6) Uani 1 1 d . . .
C12 C 0.3563(3) 0.4408(3) 0.77768(19) 0.0336(7) Uani 1 1 d . . .
H12 H 0.3678 0.5352 0.7738 0.040 Uiso 1 1 calc R . .
C13 C 0.2721(3) 0.3353(3) 0.6696(2) 0.0457(8) Uani 1 1 d . . .
H13A H 0.3276 0.3522 0.6238 0.069 Uiso 1 1 calc R . .
H13B H 0.1790 0.3446 0.6441 0.069 Uiso 1 1 calc R . .
H13C H 0.2554 0.2410 0.6710 0.069 Uiso 1 1 calc R . .
C14 C 0.2704(3) 0.4184(3) 0.8496(2) 0.0495(9) Uani 1 1 d . . .
H14A H 0.2499 0.3236 0.8507 0.074 Uiso 1 1 calc R . .
H14B H 0.1791 0.4314 0.8250 0.074 Uiso 1 1 calc R . .
H14C H 0.3268 0.4859 0.9195 0.074 Uiso 1 1 calc R . .
C15 C 0.8881(3) 0.6016(3) 0.80573(17) 0.0282(6) Uani 1 1 d . . .
H15 H 0.8659 0.6817 0.7920 0.034 Uiso 1 1 calc R . .
C16 C 0.8992(3) 0.5129(3) 0.70702(19) 0.0404(8) Uani 1 1 d . . .
H16A H 0.9197 0.4325 0.7178 0.061 Uiso 1 1 calc R . .
H16B H 0.9775 0.5691 0.6898 0.061 Uiso 1 1 calc R . .
H16C H 0.8077 0.4801 0.6503 0.061 Uiso 1 1 calc R . .
C17 C 1.0322(3) 0.6619(3) 0.8943(2) 0.0409(7) Uani 1 1 d . . .
H17A H 1.0225 0.7176 0.9568 0.061 Uiso 1 1 calc R . .
H17B H 1.1070 0.7211 0.8759 0.061 Uiso 1 1 calc R . .
H17C H 1.0597 0.5857 0.9069 0.061 Uiso 1 1 calc R . .
C18 C 0.5567(3) 0.8990(2) 0.67364(15) 0.0175(5) Uani 1 1 d . . .
C19 C 0.4259(3) 0.9202(2) 0.65528(17) 0.0218(6) Uani 1 1 d . . .
C20 C 0.4214(3) 1.0364(3) 0.62926(17) 0.0269(6) Uani 1 1 d . . .
H20 H 0.3332 1.0519 0.6154 0.032 Uiso 1 1 calc R . .
C21 C 0.5410(3) 1.1293(2) 0.62300(17) 0.0292(6) Uani 1 1 d . . .
H21 H 0.5351 1.2076 0.6050 0.035 Uiso 1 1 calc R . .
C22 C 0.6693(3) 1.1074(2) 0.64322(17) 0.0260(6) Uani 1 1 d . . .
H22 H 0.7522 1.1719 0.6396 0.031 Uiso 1 1 calc R . .
C23 C 0.6801(3) 0.9929(2) 0.66871(17) 0.0222(6) Uani 1 1 d . . .
C24 C 0.2923(3) 0.8210(3) 0.66138(18) 0.0300(6) Uani 1 1 d . . .
H24 H 0.3227 0.7564 0.6933 0.036 Uiso 1 1 calc R . .
C25 C 0.1819(3) 0.7326(3) 0.5548(2) 0.0644(11) Uani 1 1 d . . .
H25A H 0.1514 0.7933 0.5207 0.097 Uiso 1 1 calc R . .
H25B H 0.0978 0.6679 0.5612 0.097 Uiso 1 1 calc R . .
H25C H 0.2254 0.6798 0.5136 0.097 Uiso 1 1 calc R . .
C26 C 0.2236(3) 0.8959(3) 0.7296(2) 0.0462(8) Uani 1 1 d . . .
H26A H 0.2954 0.9507 0.7986 0.069 Uiso 1 1 calc R . .
H26B H 0.1415 0.8271 0.7349 0.069 Uiso 1 1 calc R . .
H26C H 0.1898 0.9581 0.6992 0.069 Uiso 1 1 calc R . .
C27 C 0.8215(3) 0.9696(3) 0.68836(19) 0.0307(6) Uani 1 1 d . . .
H27 H 0.8178 0.9064 0.7294 0.037 Uiso 1 1 calc R . .
C28 C 0.8358(4) 0.8943(4) 0.5876(2) 0.0716(12) Uani 1 1 d . . .
H28A H 0.7476 0.8116 0.5472 0.107 Uiso 1 1 calc R . .
H28B H 0.9190 0.8657 0.6022 0.107 Uiso 1 1 calc R . .
H28C H 0.8501 0.9568 0.5483 0.107 Uiso 1 1 calc R . .
C29 C 0.9531(3) 1.1023(3) 0.7515(2) 0.0509(9) Uani 1 1 d . . .
H29A H 0.9700 1.1603 0.7092 0.076 Uiso 1 1 calc R . .
H29B H 1.0380 1.0784 0.7738 0.076 Uiso 1 1 calc R . .
H29C H 0.9362 1.1537 0.8122 0.076 Uiso 1 1 calc R . .
C3A C 0.689(2) 0.776(2) 0.9689(13) 0.016(5) Uiso 0.110(3) 1 d PD A 2
H3A1 H 0.6050 0.6946 0.9584 0.024 Uiso 0.110(3) 1 calc PR A 2
H3A2 H 0.7171 0.8446 1.0381 0.024 Uiso 0.110(3) 1 calc PR A 2
H3A3 H 0.7695 0.7472 0.9621 0.024 Uiso 0.110(3) 1 calc PR A 2
C4A C 0.7902(19) 0.966(2) 0.9085(16) 0.026(6) Uiso 0.110(3) 1 d PD A 2
H4A1 H 0.8540 0.9301 0.8776 0.039 Uiso 0.110(3) 1 calc PR A 2
H4A2 H 0.8393 1.0125 0.9832 0.039 Uiso 0.110(3) 1 calc PR A 2
H4A3 H 0.7663 1.0322 0.8783 0.039 Uiso 0.110(3) 1 calc PR A 2
C5A C 0.530(2) 0.896(3) 0.9006(19) 0.041(7) Uiso 0.110(3) 1 d PD A 2
H5A1 H 0.5167 0.9502 0.8557 0.061 Uiso 0.110(3) 1 calc PR A 2
H5A2 H 0.5579 0.9556 0.9727 0.061 Uiso 0.110(3) 1 calc PR A 2
H5A3 H 0.4398 0.8172 0.8821 0.061 Uiso 0.110(3) 1 calc PR A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O1 1.8106(16) . ?
Mn1 O1 1.8107(15) 2_666 ?
Mn1 N1 1.9922(18) . ?
Mn1 N2 2.0157(18) . ?
O1 Mn1 1.8107(15) 2_666 ?
N1 C1 1.345(3) . ?
N1 C6 1.426(3) . ?
C1 N2 1.339(3) . ?
C1 C2 1.531(3) . ?
N2 C18 1.426(3) . ?
C2 C5A 1.514(16) . ?
C2 C4 1.527(4) . ?
C2 C5 1.532(3) . ?
C2 C3 1.537(3) . ?
C2 C3A 1.544(14) . ?
C2 C4A 1.560(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.403(3) . ?
C6 C11 1.408(3) . ?
C7 C8 1.391(3) . ?
C7 C12 1.517(4) . ?
C8 C9 1.373(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(3) . ?
C10 H10 0.9500 . ?
C11 C15 1.512(3) . ?
C12 C13 1.516(3) . ?
C12 C14 1.523(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.528(3) . ?
C15 C16 1.530(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.399(3) . ?
C18 C23 1.402(3) . ?
C19 C20 1.395(3) . ?
C19 C24 1.510(3) . ?
C20 C21 1.378(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(3) . ?
C22 H22 0.9500 . ?
C23 C27 1.514(3) . ?
C24 C25 1.519(4) . ?
C24 C26 1.527(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.517(4) . ?
C27 C29 1.519(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?

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
O1 Mn1 O1 87.15(7) . 2_666 ?
O1 Mn1 N1 103.35(7) . . ?
O1 Mn1 N1 169.39(8) 2_666 . ?
O1 Mn1 N2 167.82(7) . . ?
O1 Mn1 N2 104.75(7) 2_666 . ?
N1 Mn1 N2 64.83(8) . . ?
Mn1 O1 Mn1 92.85(7) . 2_666 ?
C1 N1 C6 131.20(19) . . ?
C1 N1 Mn1 94.86(14) . . ?
C6 N1 Mn1 133.45(15) . . ?
N2 C1 N1 106.32(18) . . ?
N2 C1 C2 127.8(2) . . ?
N1 C1 C2 125.9(2) . . ?
C1 N2 C18 131.58(18) . . ?
C1 N2 Mn1 93.99(14) . . ?
C18 N2 Mn1 133.82(13) . . ?
C5A C2 C4 139.6(10) . . ?
C5A C2 C1 110.1(10) . . ?
C4 C2 C1 110.3(2) . . ?
C5A C2 C5 54.3(10) . . ?
C4 C2 C5 108.0(2) . . ?
C1 C2 C5 113.82(19) . . ?
C5A C2 C3 56.3(10) . . ?
C4 C2 C3 109.1(2) . . ?
C1 C2 C3 108.71(19) . . ?
C5 C2 C3 106.7(2) . . ?
C5A C2 C3A 110.5(12) . . ?
C4 C2 C3A 49.9(8) . . ?
C1 C2 C3A 114.7(8) . . ?
C5 C2 C3A 131.3(8) . . ?
C3 C2 C3A 60.5(8) . . ?
C5A C2 C4A 110.0(14) . . ?
C4 C2 C4A 58.0(9) . . ?
C1 C2 C4A 106.4(8) . . ?
C5 C2 C4A 56.7(9) . . ?
C3 C2 C4A 144.9(8) . . ?
C3A C2 C4A 104.9(12) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
C7 C6 C11 121.5(2) . . ?
C7 C6 N1 119.3(2) . . ?
C11 C6 N1 118.6(2) . . ?
C8 C7 C6 117.8(2) . . ?
C8 C7 C12 119.8(2) . . ?
C6 C7 C12 122.3(2) . . ?
C9 C8 C7 121.4(2) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 121.4(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 117.6(2) . . ?
C10 C11 C15 120.3(2) . . ?
C6 C11 C15 121.9(2) . . ?
C13 C12 C7 110.6(2) . . ?
C13 C12 C14 110.3(2) . . ?
C7 C12 C14 113.9(2) . . ?
C13 C12 H12 107.2 . . ?
C7 C12 H12 107.2 . . ?
C14 C12 H12 107.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 113.5(2) . . ?
C11 C15 C16 109.61(19) . . ?
C17 C15 C16 110.8(2) . . ?
C11 C15 H15 107.5 . . ?
C17 C15 H15 107.5 . . ?
C16 C15 H15 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 121.2(2) . . ?
C19 C18 N2 119.2(2) . . ?
C23 C18 N2 119.4(2) . . ?
C20 C19 C18 117.7(2) . . ?
C20 C19 C24 120.4(2) . . ?
C18 C19 C24 122.0(2) . . ?
C21 C20 C19 122.0(2) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 119.2(2) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C18 118.5(2) . . ?
C22 C23 C27 120.3(2) . . ?
C18 C23 C27 121.2(2) . . ?
C19 C24 C25 111.4(2) . . ?
C19 C24 C26 112.4(2) . . ?
C25 C24 C26 110.4(3) . . ?
C19 C24 H24 107.5 . . ?
C25 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 110.6(2) . . ?
C23 C27 C29 113.4(2) . . ?
C28 C27 C29 111.4(2) . . ?
C23 C27 H27 107.0 . . ?
C28 C27 H27 107.0 . . ?
C29 C27 H27 107.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 C3A H3A1 109.5 . . ?
C2 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2 C4A H4A1 109.5 . . ?
C2 C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2 C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C2 C5A H5A1 109.5 . . ?
C2 C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C2 C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.063
