# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_nl251
_database_code_depnum_ccdc_archive 'CCDC 1406874'
_audit_update_record             
;
2015-06-15 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-06-15
_audit_creation_method           
;
  Olex2 1.1
  (compiled Sep 28 2011 20:36:17, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C56 H84 Mn N6, 0.29(C6 H6)'
_chemical_formula_sum            'C57.74 H85.74 Mn N6'
_chemical_formula_weight         918.93
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 'x, -y, -z'
4 '-x, y, -z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, z+1/2'
7 'x+1/2, -y+1/2, -z'
8 '-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   19.543(4)
_cell_length_b                   24.165(5)
_cell_length_c                   23.605(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11148(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    200
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.747338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0539 before and 0.0296 after correction.
The Ratio of minimum to maximum transmission is 0.7473.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3994
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35850
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7754
_reflns_number_total             9441
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(16)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9441
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0514P)²+8.8022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1120
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.454325(14) 0.700837(12) 0.438621(12) 0.02708(7) Uani 1 1 d . . .
N2 N 0.38587(8) 0.74589(6) 0.40266(7) 0.0228(4) Uani 1 1 d . . .
C23 C 0.70783(9) 0.63938(8) 0.43857(10) 0.0296(5) Uani 1 1 d . A .
C24 C 0.64957(10) 0.63790(8) 0.46998(9) 0.0265(5) Uani 1 1 d . . .
H24 H 0.6516 0.6262 0.5084 0.032 Uiso 1 1 calc R . .
C33 C 0.54988(11) 0.89346(10) 0.44581(10) 0.0460(6) Uani 1 1 d . . .
C58 C 0.7738(4) 0.5856(4) 0.5126(4) 0.0490(10) Uani 0.266(4) 1 d PDU A 1
H58A H 0.7457 0.6022 0.5425 0.074 Uiso 0.266(4) 1 calc PR A 1
H58B H 0.8199 0.5783 0.5272 0.074 Uiso 0.266(4) 1 calc PR A 1
H58C H 0.7529 0.5507 0.5002 0.074 Uiso 0.266(4) 1 calc PR A 1
N6 N 0.51903(8) 0.69244(8) 0.37648(7) 0.0343(5) Uani 1 1 d . . .
H6 H 0.5075 0.6999 0.3413 0.041 Uiso 1 1 calc R . .
C22 C 0.70250(10) 0.65664(10) 0.38203(9) 0.0361(6) Uani 1 1 d . . .
H22 H 0.7430 0.6558 0.3597 0.043 Uiso 1 1 calc R . .
C48 C 0.55783(11) 0.51885(8) 0.63106(9) 0.0349(6) Uani 1 1 d U . .
C25 C 0.26783(12) 0.56788(10) 0.38370(12) 0.0476(7) Uani 1 1 d . . .
C10 C 0.45314(11) 0.90452(8) 0.37524(9) 0.0348(5) Uani 1 1 d . . .
H10 H 0.4687 0.9415 0.3705 0.042 Uiso 1 1 calc R . .
C15 C 0.54318(10) 0.58752(7) 0.55039(8) 0.0251(5) Uani 1 1 d . . .
H15 H 0.5813 0.5712 0.5319 0.030 Uiso 1 1 calc R . .
C37 C 0.36203(13) 0.92708(10) 0.30063(10) 0.0430(7) Uani 1 1 d . . .
C49 C 0.62100(13) 0.49931(11) 0.59910(11) 0.0535(7) Uani 1 1 d U . .
H49A H 0.6076 0.4864 0.5613 0.080 Uiso 1 1 calc R . .
H49B H 0.6426 0.4689 0.6200 0.080 Uiso 1 1 calc R . .
H49C H 0.6534 0.5300 0.5954 0.080 Uiso 1 1 calc R . .
C3 C 0.26113(9) 0.74847(8) 0.38105(8) 0.0254(5) Uani 1 1 d . . .
H3 H 0.2595 0.7878 0.3804 0.031 Uiso 1 1 calc R . .
C26 C 0.19803(13) 0.54372(11) 0.36628(16) 0.0689(10) Uani 1 1 d . . .
H26A H 0.1641 0.5519 0.3957 0.103 Uiso 1 1 calc R . .
H26B H 0.2021 0.5036 0.3617 0.103 Uiso 1 1 calc R . .
H26C H 0.1835 0.5603 0.3304 0.103 Uiso 1 1 calc R . .
C29 C 0.13331(11) 0.74701(10) 0.36346(10) 0.0418(6) Uani 1 1 d . . .
C16 C 0.52232(10) 0.56765(8) 0.60187(9) 0.0278(5) Uani 1 1 d . . .
C9 C 0.48864(10) 0.87137(9) 0.41234(9) 0.0320(6) Uani 1 1 d . . .
C18 C 0.42696(10) 0.63491(8) 0.60346(9) 0.0291(5) Uani 1 1 d . . .
N4 N 0.41831(8) 0.69235(8) 0.51518(7) 0.0345(5) Uani 1 1 d . . .
H4 H 0.3840 0.7128 0.5273 0.041 Uiso 1 1 calc R . .
C50 C 0.58344(16) 0.53728(12) 0.69035(11) 0.0649(9) Uani 1 1 d . . .
H50A H 0.6088 0.5069 0.7081 0.097 Uiso 1 1 calc R . .
H50B H 0.5442 0.5471 0.7141 0.097 Uiso 1 1 calc R . .
H50C H 0.6135 0.5695 0.6863 0.097 Uiso 1 1 calc R . .
C46 C 0.35390(14) 0.63456(12) 0.69277(11) 0.0586(8) Uani 1 1 d . . .
H46A H 0.3445 0.5950 0.6884 0.088 Uiso 1 1 calc R . .
H46B H 0.3148 0.6525 0.7112 0.088 Uiso 1 1 calc R . .
H46C H 0.3949 0.6396 0.7161 0.088 Uiso 1 1 calc R . .
N1 N 0.38943(8) 0.64505(7) 0.41232(8) 0.0333(5) Uani 1 1 d . . .
H1 H 0.4003 0.6097 0.4109 0.040 Uiso 1 1 calc R . .
C6 C 0.26686(11) 0.63148(9) 0.38417(9) 0.0327(6) Uani 1 1 d . . .
C4 C 0.20285(10) 0.71902(9) 0.37204(9) 0.0290(5) Uani 1 1 d . . .
C11 C 0.39540(10) 0.88791(9) 0.34371(9) 0.0293(5) Uani 1 1 d . B .
C44 C 0.36565(11) 0.66066(10) 0.63414(10) 0.0408(6) Uani 1 1 d . . .
C2 C 0.32371(9) 0.72161(8) 0.39125(8) 0.0234(5) Uani 1 1 d . . .
C54 C 0.71373(13) 0.68909(17) 0.26652(11) 0.0781(11) Uani 1 1 d . . .
H54A H 0.7297 0.6507 0.2688 0.117 Uiso 1 1 calc R . .
H54B H 0.7459 0.7133 0.2865 0.117 Uiso 1 1 calc R . .
H54C H 0.7108 0.7003 0.2267 0.117 Uiso 1 1 calc R . .
C36 C 0.61532(12) 0.85981(13) 0.43230(15) 0.0677(9) Uani 1 1 d . . .
H36A H 0.6071 0.8206 0.4401 0.102 Uiso 1 1 calc R . .
H36B H 0.6531 0.8731 0.4560 0.102 Uiso 1 1 calc R . .
H36C H 0.6272 0.8645 0.3922 0.102 Uiso 1 1 calc R . .
N3 N 0.49061(9) 0.77499(7) 0.45140(8) 0.0364(5) Uani 1 1 d . . .
H3A H 0.5227 0.7813 0.4767 0.044 Uiso 1 1 calc R . .
C19 C 0.58630(9) 0.65353(8) 0.44642(8) 0.0243(5) Uani 1 1 d . . .
C1 C 0.32741(10) 0.66311(8) 0.39649(9) 0.0264(5) Uani 1 1 d . . .
C17 C 0.46488(10) 0.59311(8) 0.62723(9) 0.0303(5) Uani 1 1 d . . .
H17 H 0.4514 0.5803 0.6636 0.036 Uiso 1 1 calc R . .
C7 C 0.40354(9) 0.80025(8) 0.39101(8) 0.0232(4) Uani 1 1 d . B .
C13 C 0.44764(9) 0.65429(8) 0.54864(8) 0.0258(5) Uani 1 1 d . . .
C34 C 0.56646(14) 0.95380(11) 0.43147(13) 0.0651(9) Uani 1 1 d . . .
H34A H 0.5808 0.9564 0.3918 0.098 Uiso 1 1 calc R . .
H34B H 0.6035 0.9669 0.4560 0.098 Uiso 1 1 calc R . .
H34C H 0.5257 0.9767 0.4374 0.098 Uiso 1 1 calc R . .
C52 C 0.64225(12) 0.69376(13) 0.29426(9) 0.0518(7) Uani 1 1 d . . .
N5 N 0.52431(8) 0.65640(7) 0.47342(7) 0.0244(4) Uani 1 1 d . . .
C55 C 0.59462(13) 0.65679(15) 0.25985(11) 0.0685(10) Uani 1 1 d . . .
H55A H 0.5920 0.6706 0.2209 0.103 Uiso 1 1 calc R . .
H55B H 0.5489 0.6572 0.2768 0.103 Uiso 1 1 calc R . .
H55C H 0.6124 0.6189 0.2597 0.103 Uiso 1 1 calc R . .
C21 C 0.64313(11) 0.67478(9) 0.35604(9) 0.0338(6) Uani 1 1 d . . .
C8 C 0.46436(10) 0.81614(8) 0.41972(8) 0.0274(5) Uani 1 1 d . . .
C5 C 0.20772(11) 0.66080(9) 0.37328(9) 0.0345(6) Uani 1 1 d . . .
H5 H 0.1672 0.6402 0.3661 0.041 Uiso 1 1 calc R . .
C47 C 0.37994(13) 0.72238(10) 0.64404(11) 0.0520(7) Uani 1 1 d . . .
H47A H 0.4164 0.7265 0.6723 0.078 Uiso 1 1 calc R . .
H47B H 0.3383 0.7405 0.6578 0.078 Uiso 1 1 calc R . .
H47C H 0.3943 0.7396 0.6084 0.078 Uiso 1 1 calc R . .
C35 C 0.53281(13) 0.89182(11) 0.50964(11) 0.0543(7) Uani 1 1 d . . .
H35A H 0.4965 0.9186 0.5179 0.082 Uiso 1 1 calc R . .
H35B H 0.5738 0.9012 0.5316 0.082 Uiso 1 1 calc R . .
H35C H 0.5173 0.8546 0.5200 0.082 Uiso 1 1 calc R . .
C27 C 0.31923(13) 0.54743(10) 0.33967(14) 0.0574(9) Uani 1 1 d . . .
H27A H 0.3257 0.5074 0.3440 0.086 Uiso 1 1 calc R . .
H27B H 0.3631 0.5663 0.3452 0.086 Uiso 1 1 calc R . .
H27C H 0.3019 0.5554 0.3016 0.086 Uiso 1 1 calc R . .
C28 C 0.28444(19) 0.54560(12) 0.44256(16) 0.0822(11) Uani 1 1 d . . .
H28A H 0.2490 0.5575 0.4693 0.123 Uiso 1 1 calc R . .
H28B H 0.3290 0.5599 0.4548 0.123 Uiso 1 1 calc R . .
H28C H 0.2860 0.5051 0.4414 0.123 Uiso 1 1 calc R . .
C53 C 0.62189(19) 0.75421(14) 0.29044(14) 0.0903(12) Uani 1 1 d . . .
H53A H 0.6557 0.7769 0.3104 0.136 Uiso 1 1 calc R . .
H53B H 0.5768 0.7594 0.3079 0.136 Uiso 1 1 calc R . .
H53C H 0.6200 0.7654 0.2506 0.136 Uiso 1 1 calc R . .
C32 C 0.09895(15) 0.72524(14) 0.31036(16) 0.0917(12) Uani 1 1 d . . .
H32A H 0.1332 0.7208 0.2803 0.138 Uiso 1 1 calc R . .
H32B H 0.0638 0.7515 0.2980 0.138 Uiso 1 1 calc R . .
H32C H 0.0777 0.6894 0.3185 0.138 Uiso 1 1 calc R . .
C57B C 0.82379(17) 0.67435(18) 0.46626(17) 0.0644(11) Uani 0.734(4) 1 d PDU A 2
H57A H 0.8295 0.6899 0.4282 0.097 Uiso 0.734(4) 1 calc PR A 2
H57B H 0.8685 0.6635 0.4813 0.097 Uiso 0.734(4) 1 calc PR A 2
H57C H 0.8032 0.7022 0.4912 0.097 Uiso 0.734(4) 1 calc PR A 2
C56 C 0.77809(11) 0.62463(11) 0.46332(10) 0.0413(6) Uani 1 1 d DU . .
C12 C 0.37141(10) 0.83594(8) 0.35220(9) 0.0285(5) Uani 1 1 d . . .
H12 H 0.3325 0.8235 0.3317 0.034 Uiso 1 1 calc R B .
C20 C 0.58236(10) 0.67462(9) 0.38988(9) 0.0285(5) Uani 1 1 d . . .
C51 C 0.50939(16) 0.47073(12) 0.63705(18) 0.0848(12) Uani 1 1 d . . .
H51A H 0.4934 0.4593 0.5995 0.127 Uiso 1 1 calc R . .
H51B H 0.4701 0.4818 0.6603 0.127 Uiso 1 1 calc R . .
H51C H 0.5331 0.4398 0.6553 0.127 Uiso 1 1 calc R . .
C14 C 0.50861(9) 0.63192(8) 0.52463(8) 0.0233(5) Uani 1 1 d . . .
C31 C 0.13918(12) 0.80939(11) 0.35512(13) 0.0600(8) Uani 1 1 d . . .
H31A H 0.1604 0.8260 0.3886 0.090 Uiso 1 1 calc R . .
H31B H 0.0935 0.8252 0.3496 0.090 Uiso 1 1 calc R . .
H31C H 0.1674 0.8171 0.3217 0.090 Uiso 1 1 calc R . .
C62 C 0.81062(18) 0.57631(18) 0.42911(18) 0.0657(12) Uani 0.734(4) 1 d PDU A 2
H62A H 0.7838 0.5425 0.4350 0.099 Uiso 0.734(4) 1 calc PR A 2
H62B H 0.8577 0.5703 0.4420 0.099 Uiso 0.734(4) 1 calc PR A 2
H62C H 0.8108 0.5857 0.3887 0.099 Uiso 0.734(4) 1 calc PR A 2
C30 C 0.08947(15) 0.73789(15) 0.41507(15) 0.0944(12) Uani 1 1 d . . .
H30A H 0.0821 0.6981 0.4205 0.142 Uiso 1 1 calc R . .
H30B H 0.0453 0.7563 0.4099 0.142 Uiso 1 1 calc R . .
H30C H 0.1125 0.7533 0.4484 0.142 Uiso 1 1 calc R . .
C45 C 0.29922(12) 0.65215(14) 0.60025(13) 0.0666(9) Uani 1 1 d . . .
H45A H 0.3045 0.6681 0.5623 0.100 Uiso 1 1 calc R . .
H45B H 0.2612 0.6704 0.6199 0.100 Uiso 1 1 calc R . .
H45C H 0.2896 0.6125 0.5970 0.100 Uiso 1 1 calc R . .
C41 C 0.2987(3) 0.9007(2) 0.2716(2) 0.0618(16) Uani 0.517(3) 1 d PU B 1
H41A H 0.3131 0.8685 0.2494 0.093 Uiso 0.517(3) 1 calc PR B 1
H41B H 0.2772 0.9280 0.2466 0.093 Uiso 0.517(3) 1 calc PR B 1
H41C H 0.2658 0.8891 0.3006 0.093 Uiso 0.517(3) 1 calc PR B 1
C42 C 0.3417(3) 0.97974(19) 0.3289(3) 0.0604(17) Uani 0.517(3) 1 d PU B 1
H42A H 0.3120 0.9715 0.3613 0.091 Uiso 0.517(3) 1 calc PR B 1
H42B H 0.3169 1.0031 0.3018 0.091 Uiso 0.517(3) 1 calc PR B 1
H42C H 0.3827 0.9992 0.3420 0.091 Uiso 0.517(3) 1 calc PR B 1
C39 C 0.3932(3) 0.9878(2) 0.3012(3) 0.067(2) Uani 0.483(3) 1 d PU B 2
H39A H 0.3872 1.0041 0.3389 0.100 Uiso 0.483(3) 1 calc PR B 2
H39B H 0.3697 1.0106 0.2730 0.100 Uiso 0.483(3) 1 calc PR B 2
H39C H 0.4421 0.9861 0.2921 0.100 Uiso 0.483(3) 1 calc PR B 2
C38 C 0.2855(3) 0.9335(3) 0.3152(3) 0.079(2) Uani 0.483(3) 1 d PU B 2
H38A H 0.2619 0.8983 0.3086 0.118 Uiso 0.483(3) 1 calc PR B 2
H38B H 0.2653 0.9622 0.2911 0.118 Uiso 0.483(3) 1 calc PR B 2
H38C H 0.2807 0.9441 0.3551 0.118 Uiso 0.483(3) 1 calc PR B 2
C40 C 0.3716(4) 0.9059(2) 0.2420(2) 0.076(2) Uani 0.483(3) 1 d PU B 2
H40A H 0.4205 0.9054 0.2328 0.113 Uiso 0.483(3) 1 calc PR B 2
H40B H 0.3475 0.9301 0.2153 0.113 Uiso 0.483(3) 1 calc PR B 2
H40C H 0.3531 0.8683 0.2393 0.113 Uiso 0.483(3) 1 calc PR B 2
C43 C 0.4138(3) 0.9399(3) 0.2542(2) 0.076(2) Uani 0.517(3) 1 d PU B 1
H43A H 0.4527 0.9599 0.2705 0.114 Uiso 0.517(3) 1 calc PR B 1
H43B H 0.3921 0.9627 0.2250 0.114 Uiso 0.517(3) 1 calc PR B 1
H43C H 0.4299 0.9052 0.2373 0.114 Uiso 0.517(3) 1 calc PR B 1
C65 C 1.0825(5) 0.3733(4) 0.7896(6) 0.219(5) Uani 0.289(3) 1 d PGDU C -1
H65 H 1.1227 0.3512 0.7899 0.263 Uiso 0.289(3) 1 calc PR C -1
C66 C 1.0449(5) 0.3804(4) 0.8390(6) 0.214(4) Uani 0.289(3) 1 d PGDU C -1
H66 H 1.0594 0.3632 0.8732 0.256 Uiso 0.289(3) 1 calc PR C -1
C67 C 0.9861(5) 0.4128(4) 0.8386(6) 0.186(4) Uani 0.289(3) 1 d PGDU C -1
H67 H 0.9604 0.4177 0.8724 0.223 Uiso 0.289(3) 1 calc PR C -1
C68 C 0.9649(5) 0.4380(3) 0.7886(6) 0.234(6) Uani 0.289(3) 1 d PGDU C -1
H68 H 0.9247 0.4601 0.7883 0.281 Uiso 0.289(3) 1 calc PR C -1
C63 C 1.0025(5) 0.4309(3) 0.7392(6) 0.262(6) Uani 0.289(3) 1 d PGDU C -1
H63 H 0.9880 0.4481 0.7051 0.315 Uiso 0.289(3) 1 calc PR C -1
C64 C 1.0613(5) 0.3985(3) 0.7397(6) 0.263(6) Uani 0.289(3) 1 d PGDU C -1
H64 H 1.0870 0.3936 0.7059 0.316 Uiso 0.289(3) 1 calc PR C -1
C61 C 0.77253(18) 0.60228(16) 0.52510(16) 0.0490(10) Uani 0.734(4) 1 d PDU A 2
H61A H 0.7495 0.6298 0.5489 0.074 Uiso 0.734(4) 1 calc PR A 2
H61B H 0.8185 0.5952 0.5400 0.074 Uiso 0.734(4) 1 calc PR A 2
H61C H 0.7461 0.5678 0.5252 0.074 Uiso 0.734(4) 1 calc PR A 2
C60 C 0.8052(5) 0.6820(5) 0.4828(5) 0.0644(11) Uani 0.266(4) 1 d PDU A 1
H60A H 0.7945 0.7098 0.4539 0.097 Uiso 0.266(4) 1 calc PR A 1
H60B H 0.8549 0.6800 0.4881 0.097 Uiso 0.266(4) 1 calc PR A 1
H60C H 0.7834 0.6923 0.5187 0.097 Uiso 0.266(4) 1 calc PR A 1
C59 C 0.8272(4) 0.6085(6) 0.4155(4) 0.0657(12) Uani 0.266(4) 1 d PDU A 1
H59A H 0.8045 0.5821 0.3901 0.099 Uiso 0.266(4) 1 calc PR A 1
H59B H 0.8682 0.5913 0.4316 0.099 Uiso 0.266(4) 1 calc PR A 1
H59C H 0.8402 0.6416 0.3941 0.099 Uiso 0.266(4) 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 N2 1.9224(15) . ?
Mn1 N6 1.9472(17) . ?
Mn1 N4 1.9502(17) . ?
Mn1 N1 1.9523(18) . ?
Mn1 N3 1.9507(18) . ?
Mn1 N5 1.9232(16) . ?
N2 C2 1.376(2) . ?
N2 C7 1.386(3) . ?
C23 C24 1.359(3) . ?
C23 C22 1.402(3) . ?
C23 C56 1.534(3) . ?
C24 H24 0.9500 . ?
C24 C19 1.407(3) . ?
C33 C9 1.530(3) . ?
C33 C36 1.549(4) . ?
C33 C34 1.531(3) . ?
C33 C35 1.544(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C56 1.500(9) . ?
N6 H6 0.8800 . ?
N6 C20 1.348(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.384(3) . ?
C48 C49 1.522(3) . ?
C48 C16 1.532(3) . ?
C48 C50 1.552(4) . ?
C48 C51 1.506(4) . ?
C25 C26 1.540(4) . ?
C25 C6 1.537(3) . ?
C25 C27 1.528(4) . ?
C25 C28 1.525(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.375(3) . ?
C10 C11 1.410(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(3) . ?
C15 C14 1.406(3) . ?
C37 C11 1.535(3) . ?
C37 C41 1.551(6) . ?
C37 C42 1.491(6) . ?
C37 C39 1.589(6) . ?
C37 C38 1.542(6) . ?
C37 C40 1.486(6) . ?
C37 C43 1.523(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.360(3) . ?
C3 C2 1.405(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 C4 1.531(3) . ?
C29 C32 1.516(4) . ?
C29 C31 1.525(4) . ?
C29 C30 1.506(4) . ?
C16 C17 1.413(3) . ?
C9 C8 1.427(3) . ?
C18 C44 1.532(3) . ?
C18 C17 1.373(3) . ?
C18 C13 1.434(3) . ?
N4 H4 0.8800 . ?
N4 C13 1.341(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C44 1.538(3) . ?
N1 H1 0.8800 . ?
N1 C1 1.341(3) . ?
C6 C1 1.438(3) . ?
C6 C5 1.380(3) . ?
C4 C5 1.410(3) . ?
C11 C12 1.355(3) . ?
C44 C47 1.535(4) . ?
C44 C45 1.539(3) . ?
C2 C1 1.421(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C52 1.547(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N3 H3A 0.8800 . ?
N3 C8 1.346(3) . ?
C19 N5 1.371(2) . ?
C19 C20 1.431(3) . ?
C17 H17 0.9500 . ?
C7 C8 1.421(3) . ?
C7 C12 1.406(3) . ?
C13 C14 1.426(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C52 C55 1.525(4) . ?
C52 C21 1.529(3) . ?
C52 C53 1.517(4) . ?
N5 C14 1.380(2) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C21 C20 1.431(3) . ?
C5 H5 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C57B H57A 0.9800 . ?
C57B H57B 0.9800 . ?
C57B H57C 0.9800 . ?
C57B C56 1.499(4) . ?
C56 C62 1.556(5) . ?
C56 C61 1.559(4) . ?
C56 C60 1.553(10) . ?
C56 C59 1.532(9) . ?
C12 H12 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C65 C64 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 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
N2 Mn1 N6 100.27(7) . . ?
N2 Mn1 N4 102.57(7) . . ?
N2 Mn1 N1 78.38(7) . . ?
N2 Mn1 N3 78.52(7) . . ?
N2 Mn1 N5 178.71(7) . . ?
N6 Mn1 N4 157.14(7) . . ?
N6 Mn1 N1 96.34(8) . . ?
N6 Mn1 N3 88.63(8) . . ?
N4 Mn1 N1 89.29(8) . . ?
N4 Mn1 N3 94.85(8) . . ?
N3 Mn1 N1 156.88(7) . . ?
N5 Mn1 N6 78.56(7) . . ?
N5 Mn1 N4 78.59(7) . . ?
N5 Mn1 N1 102.25(7) . . ?
N5 Mn1 N3 100.86(7) . . ?
C2 N2 Mn1 117.35(12) . . ?
C2 N2 C7 125.84(16) . . ?
C7 N2 Mn1 116.80(12) . . ?
C24 C23 C22 117.71(18) . . ?
C24 C23 C56 122.4(2) . . ?
C22 C23 C56 119.87(18) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C19 120.88(19) . . ?
C19 C24 H24 119.6 . . ?
C9 C33 C36 110.9(2) . . ?
C9 C33 C34 112.6(2) . . ?
C9 C33 C35 109.02(19) . . ?
C34 C33 C36 106.2(2) . . ?
C34 C33 C35 106.6(2) . . ?
C35 C33 C36 111.5(2) . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
Mn1 N6 H6 121.5 . . ?
C20 N6 Mn1 116.93(14) . . ?
C20 N6 H6 121.5 . . ?
C23 C22 H22 117.3 . . ?
C21 C22 C23 125.35(19) . . ?
C21 C22 H22 117.3 . . ?
C49 C48 C16 112.54(18) . . ?
C49 C48 C50 105.9(2) . . ?
C16 C48 C50 109.31(18) . . ?
C51 C48 C49 108.5(2) . . ?
C51 C48 C16 110.60(19) . . ?
C51 C48 C50 109.9(2) . . ?
C6 C25 C26 111.7(2) . . ?
C27 C25 C26 106.1(2) . . ?
C27 C25 C6 109.7(2) . . ?
C28 C25 C26 107.3(2) . . ?
C28 C25 C6 110.4(2) . . ?
C28 C25 C27 111.5(2) . . ?
C9 C10 H10 117.5 . . ?
C9 C10 C11 125.04(19) . . ?
C11 C10 H10 117.5 . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.56(18) . . ?
C14 C15 H15 119.7 . . ?
C11 C37 C41 112.2(3) . . ?
C11 C37 C39 113.6(3) . . ?
C11 C37 C38 109.1(3) . . ?
C41 C37 C39 133.6(3) . . ?
C42 C37 C11 110.1(3) . . ?
C42 C37 C41 109.5(3) . . ?
C42 C37 C39 46.4(3) . . ?
C42 C37 C38 63.6(4) . . ?
C42 C37 C43 109.0(4) . . ?
C38 C37 C41 50.7(4) . . ?
C38 C37 C39 106.1(4) . . ?
C40 C37 C11 110.5(3) . . ?
C40 C37 C41 63.2(4) . . ?
C40 C37 C42 138.0(4) . . ?
C40 C37 C39 106.1(4) . . ?
C40 C37 C38 111.3(5) . . ?
C40 C37 C43 46.9(4) . . ?
C43 C37 C11 108.6(3) . . ?
C43 C37 C41 107.2(4) . . ?
C43 C37 C39 64.2(4) . . ?
C43 C37 C38 141.6(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C4 C3 H3 119.5 . . ?
C4 C3 C2 120.93(19) . . ?
C2 C3 H3 119.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C29 C4 110.4(2) . . ?
C32 C29 C31 105.6(2) . . ?
C31 C29 C4 112.77(18) . . ?
C30 C29 C4 109.5(2) . . ?
C30 C29 C32 111.5(2) . . ?
C30 C29 C31 107.0(2) . . ?
C15 C16 C48 122.30(18) . . ?
C15 C16 C17 117.37(18) . . ?
C17 C16 C48 120.31(18) . . ?
C10 C9 C33 121.4(2) . . ?
C10 C9 C8 117.06(19) . . ?
C8 C9 C33 121.56(19) . . ?
C17 C18 C44 121.87(19) . . ?
C17 C18 C13 117.18(18) . . ?
C13 C18 C44 120.95(18) . . ?
Mn1 N4 H4 121.2 . . ?
C13 N4 Mn1 117.62(13) . . ?
C13 N4 H4 121.2 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
Mn1 N1 H1 121.6 . . ?
C1 N1 Mn1 116.80(14) . . ?
C1 N1 H1 121.6 . . ?
C1 C6 C25 121.51(19) . . ?
C5 C6 C25 121.5(2) . . ?
C5 C6 C1 116.99(19) . . ?
C3 C4 C29 122.20(19) . . ?
C3 C4 C5 117.53(19) . . ?
C5 C4 C29 120.21(19) . . ?
C10 C11 C37 120.94(19) . . ?
C12 C11 C10 117.55(19) . . ?
C12 C11 C37 121.50(19) . . ?
C18 C44 C46 112.05(19) . . ?
C18 C44 C47 108.93(19) . . ?
C18 C44 C45 111.1(2) . . ?
C46 C44 C45 106.7(2) . . ?
C47 C44 C46 106.8(2) . . ?
C47 C44 C45 111.3(2) . . ?
N2 C2 C3 127.23(17) . . ?
N2 C2 C1 111.24(17) . . ?
C3 C2 C1 121.25(18) . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Mn1 N3 H3A 121.5 . . ?
C8 N3 Mn1 117.02(14) . . ?
C8 N3 H3A 121.5 . . ?
C24 C19 C20 120.76(17) . . ?
N5 C19 C24 127.33(18) . . ?
N5 C19 C20 111.60(16) . . ?
N1 C1 C6 128.81(19) . . ?
N1 C1 C2 113.21(18) . . ?
C2 C1 C6 117.98(18) . . ?
C16 C17 H17 117.4 . . ?
C18 C17 C16 125.19(19) . . ?
C18 C17 H17 117.4 . . ?
N2 C7 C8 111.72(16) . . ?
N2 C7 C12 126.82(17) . . ?
C12 C7 C8 121.23(18) . . ?
N4 C13 C18 129.41(17) . . ?
N4 C13 C14 112.52(17) . . ?
C14 C13 C18 118.06(17) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C55 C52 C54 106.4(2) . . ?
C55 C52 C21 109.8(2) . . ?
C21 C52 C54 111.8(2) . . ?
C53 C52 C54 106.4(3) . . ?
C53 C52 C55 111.9(2) . . ?
C53 C52 C21 110.4(2) . . ?
C19 N5 Mn1 117.27(13) . . ?
C19 N5 C14 125.59(16) . . ?
C14 N5 Mn1 117.08(12) . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C22 C21 C52 121.83(19) . . ?
C22 C21 C20 116.58(19) . . ?
C20 C21 C52 121.59(19) . . ?
N3 C8 C9 129.19(18) . . ?
N3 C8 C7 112.60(17) . . ?
C7 C8 C9 118.21(18) . . ?
C6 C5 C4 124.9(2) . . ?
C6 C5 H5 117.5 . . ?
C4 C5 H5 117.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H57A C57B H57B 109.5 . . ?
H57A C57B H57C 109.5 . . ?
H57B C57B H57C 109.5 . . ?
C56 C57B H57A 109.5 . . ?
C56 C57B H57B 109.5 . . ?
C56 C57B H57C 109.5 . . ?
C23 C56 C62 110.0(2) . . ?
C23 C56 C61 112.0(2) . . ?
C23 C56 C60 102.2(4) . . ?
C58 C56 C23 113.0(4) . . ?
C58 C56 C62 87.3(4) . . ?
C58 C56 C61 18.7(4) . . ?
C58 C56 C60 110.5(6) . . ?
C58 C56 C59 116.5(6) . . ?
C57B C56 C23 111.4(2) . . ?
C57B C56 C58 120.1(4) . . ?
C57B C56 C62 112.5(3) . . ?
C57B C56 C61 106.0(2) . . ?
C57B C56 C60 21.2(4) . . ?
C57B C56 C59 82.3(5) . . ?
C62 C56 C61 104.7(3) . . ?
C60 C56 C62 133.2(5) . . ?
C60 C56 C61 93.2(5) . . ?
C59 C56 C23 109.8(4) . . ?
C59 C56 C62 33.9(5) . . ?
C59 C56 C61 130.1(5) . . ?
C59 C56 C60 103.4(7) . . ?
C11 C12 C7 120.67(19) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
N6 C20 C19 112.46(17) . . ?
N6 C20 C21 129.06(19) . . ?
C19 C20 C21 118.48(18) . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C15 C14 C13 121.25(17) . . ?
N5 C14 C15 126.78(17) . . ?
N5 C14 C13 111.81(16) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C56 C62 H62A 109.5 . . ?
C56 C62 H62B 109.5 . . ?
C56 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C63 C68 C67 120.0 . . ?
C63 C68 H68 120.0 . . ?
C68 C63 H63 120.0 . . ?
C68 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?


####################################################################### 
# 
# 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_nico
_database_code_depnum_ccdc_archive 'CCDC 1406875'
_audit_update_record             
;
2015-06-15 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-04-10
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(F6 Sb), C56 H84 Mn N6, 0.5(C10 H24)'
_chemical_formula_sum            'C61 H96 F12 Mn N6 Sb2'
_chemical_formula_weight         1439.88
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.525(3)
_cell_length_b                   33.075(7)
_cell_length_c                   16.286(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.46(3)
_cell_angle_gamma                90.00
_cell_volume                     7352(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    200
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.708652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0788 before and 0.0397 after correction.
The Ratio of minimum to maximum transmission is 0.7087.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58625
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.37
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS enraf nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_collimation    'Montel optic'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec ISG250'
_diffrn_source_target            Mo
_diffrn_source_type              'Microfocus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7609
_reflns_number_total             10701
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.859
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         10701
_refine_ls_number_restraints     389
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0636P)²+19.1961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1534
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Sb1 Sb 1.0000 0.5000 0.5000 0.05393(12) Uani 1 2 d S . .
Sb2 Sb 0.2500 0.7500 0.5000 0.05398(12) Uani 1 2 d S . .
Mn1 Mn 1.0000 0.375007(16) 0.7500 0.02484(12) Uani 1 2 d S . .
N2 N 1.0000 0.43275(8) 0.7500 0.0231(5) Uani 1 2 d S . .
N3 N 1.0000 0.31724(8) 0.7500 0.0230(5) Uani 1 2 d S . .
F2 F 0.1460(2) 0.78189(8) 0.41624(19) 0.0856(10) Uani 1 1 d . . .
N1 N 0.86854(18) 0.38484(7) 0.65390(17) 0.0331(5) Uani 1 1 d . A .
H1 H 0.8293 0.3648 0.6226 0.040 Uiso 1 1 calc R . .
F4 F 1.0199(3) 0.46809(8) 0.41606(19) 0.0848(10) Uani 1 1 d . . .
N4 N 1.03542(19) 0.36513(7) 0.65386(17) 0.0334(5) Uani 1 1 d . . .
H4 H 1.0434 0.3852 0.6226 0.040 Uiso 1 1 calc R . .
C10 C 1.0973(2) 0.24526(9) 0.6408(2) 0.0383(6) Uani 1 1 d . . .
F5 F 1.0169(3) 0.45414(8) 0.5737(2) 0.0874(10) Uani 1 1 d . . .
C2 C 0.91187(19) 0.45140(7) 0.69699(17) 0.0255(5) Uani 1 1 d . A .
F3 F 0.1934(2) 0.70410(8) 0.4262(2) 0.0867(10) Uani 1 1 d . . .
C4 C 0.7934(2) 0.50471(9) 0.6408(2) 0.0379(6) Uani 1 1 d . . .
C8 C 1.03509(18) 0.29861(7) 0.69683(17) 0.0254(4) Uani 1 1 d . . .
C1 C 0.8389(2) 0.42295(8) 0.63641(19) 0.0313(5) Uani 1 1 d . . .
C7 C 1.0475(2) 0.32702(8) 0.6362(2) 0.0316(5) Uani 1 1 d . B .
C3 C 0.8861(2) 0.49153(8) 0.70140(19) 0.0301(5) Uani 1 1 d . A .
H3 H 0.9325 0.5095 0.7460 0.036 Uiso 1 1 calc R . .
C9 C 1.0653(2) 0.25857(8) 0.7015(2) 0.0304(5) Uani 1 1 d . B .
H9 H 1.0636 0.2406 0.7463 0.037 Uiso 1 1 calc R . .
F6 F 0.8677(3) 0.48908(14) 0.4343(3) 0.1120(12) Uani 1 1 d . . .
C6B C 0.7416(10) 0.4378(4) 0.5693(13) 0.040(3) Uani 0.71(4) 1 d PU A 2
C12B C 1.0649(16) 0.3112(7) 0.5601(11) 0.042(3) Uani 0.68(3) 1 d PU B 2
C25 C 1.1362(3) 0.20233(10) 0.6458(3) 0.0513(9) Uani 1 1 d . B .
C11B C 1.0899(11) 0.2719(4) 0.5662(10) 0.039(2) Uani 0.68(3) 1 d PU B 2
H11B H 1.1033 0.2609 0.5196 0.047 Uiso 0.68(3) 1 calc PR B 2
C28 C 1.1049(4) 0.17436(11) 0.7008(4) 0.0706(13) Uani 1 1 d . . .
H28A H 1.1350 0.1833 0.7660 0.106 Uiso 1 1 calc R B .
H28B H 1.1260 0.1467 0.6981 0.106 Uiso 1 1 calc R . .
H28C H 1.0334 0.1751 0.6738 0.106 Uiso 1 1 calc R . .
C13 C 0.7599(3) 0.54765(10) 0.6459(3) 0.0503(8) Uani 1 1 d . A .
C15 C 0.8460(3) 0.57562(11) 0.7007(4) 0.0717(14) Uani 1 1 d . . .
H15A H 0.8815 0.5666 0.7658 0.108 Uiso 1 1 calc R A .
H15B H 0.8221 0.6032 0.6983 0.108 Uiso 1 1 calc R . .
H15C H 0.8902 0.5751 0.6733 0.108 Uiso 1 1 calc R . .
C33 C 1.095(2) 0.3429(9) 0.510(2) 0.060(5) Uani 0.32(3) 1 d PU B 1
C5B C 0.7274(11) 0.4778(4) 0.5664(10) 0.041(2) Uani 0.71(4) 1 d PU A 1
H5B H 0.6638 0.4871 0.5230 0.049 Uiso 0.71(4) 1 calc PR A 1
C16 C 0.6966(4) 0.54576(16) 0.6949(5) 0.0879(17) Uani 1 1 d . . .
H16A H 0.6353 0.5315 0.6549 0.132 Uiso 1 1 calc R A .
H16B H 0.6818 0.5733 0.7067 0.132 Uiso 1 1 calc R . .
H16C H 0.7322 0.5313 0.7542 0.132 Uiso 1 1 calc R . .
C21 C 0.6761(11) 0.4109(3) 0.4824(10) 0.065(3) Uani 0.71(4) 1 d PU A 1
C23 C 0.6320(10) 0.3790(4) 0.5188(15) 0.087(4) Uani 0.71(4) 1 d PU A 1
H23A H 0.6845 0.3653 0.5730 0.131 Uiso 0.71(4) 1 calc PR A 1
H23B H 0.5960 0.3591 0.4696 0.131 Uiso 0.71(4) 1 calc PR A 1
H23C H 0.5870 0.3919 0.5373 0.131 Uiso 0.71(4) 1 calc PR A 1
C14 C 0.7019(4) 0.56496(14) 0.5493(4) 0.0834(17) Uani 1 1 d . . .
H14A H 0.7361 0.5595 0.5131 0.125 Uiso 1 1 calc R A .
H14B H 0.6949 0.5942 0.5536 0.125 Uiso 1 1 calc R . .
H14C H 0.6369 0.5524 0.5184 0.125 Uiso 1 1 calc R . .
C26 C 1.0968(5) 0.18506(14) 0.5491(4) 0.0852(17) Uani 1 1 d . . .
H26A H 1.0262 0.1902 0.5136 0.128 Uiso 1 1 calc R B .
H26B H 1.1086 0.1558 0.5532 0.128 Uiso 1 1 calc R . .
H26C H 1.1298 0.1979 0.5174 0.128 Uiso 1 1 calc R . .
C34 C 1.117(3) 0.3183(7) 0.439(2) 0.081(7) Uani 0.32(3) 1 d PU B 1
H34A H 1.1846 0.3089 0.4708 0.121 Uiso 0.32(3) 1 calc PR B 1
H34B H 1.1062 0.3358 0.3866 0.121 Uiso 0.32(3) 1 calc PR B 1
H34C H 1.0724 0.2950 0.4159 0.121 Uiso 0.32(3) 1 calc PR B 1
C27 C 1.2481(4) 0.20420(16) 0.6947(5) 0.0892(18) Uani 1 1 d . . .
H27A H 1.2694 0.2187 0.6550 0.134 Uiso 1 1 calc R B .
H27B H 1.2747 0.1767 0.7061 0.134 Uiso 1 1 calc R . .
H27C H 1.2719 0.2184 0.7544 0.134 Uiso 1 1 calc R . .
C36 C 0.997(3) 0.3617(9) 0.448(2) 0.066(5) Uani 0.32(3) 1 d PU B 1
H36A H 0.9488 0.3404 0.4154 0.099 Uiso 0.32(3) 1 calc PR B 1
H36B H 1.0024 0.3791 0.4016 0.099 Uiso 0.32(3) 1 calc PR B 1
H36C H 0.9760 0.3779 0.4853 0.099 Uiso 0.32(3) 1 calc PR B 1
C31 C 1.1348(15) 0.3713(5) 0.5182(15) 0.086(4) Uani 0.68(3) 1 d PU B 2
H31A H 1.1353 0.3849 0.5718 0.129 Uiso 0.68(3) 1 calc PR B 2
H31B H 1.1216 0.3911 0.4688 0.129 Uiso 0.68(3) 1 calc PR B 2
H31C H 1.1988 0.3587 0.5375 0.129 Uiso 0.68(3) 1 calc PR B 2
C24 C 0.7298(15) 0.3916(4) 0.4334(8) 0.075(3) Uani 0.71(4) 1 d PU A 1
H24A H 0.7627 0.4127 0.4164 0.113 Uiso 0.71(4) 1 calc PR A 1
H24B H 0.6824 0.3775 0.3769 0.113 Uiso 0.71(4) 1 calc PR A 1
H24C H 0.7786 0.3722 0.4758 0.113 Uiso 0.71(4) 1 calc PR A 1
C22 C 0.5921(13) 0.4364(4) 0.4036(14) 0.113(7) Uani 0.71(4) 1 d PU A 1
H22A H 0.5457 0.4450 0.4249 0.169 Uiso 0.71(4) 1 calc PR A 1
H22B H 0.5580 0.4198 0.3473 0.169 Uiso 0.71(4) 1 calc PR A 1
H22C H 0.6203 0.4602 0.3895 0.169 Uiso 0.71(4) 1 calc PR A 1
F1 F 0.3167(3) 0.76094(14) 0.4342(3) 0.1114(12) Uani 1 1 d . . .
C42 C 0.328(2) 0.6870(7) 0.2570(17) 0.107(7) Uani 0.25 1 d PDU C 1
H42A H 0.3016 0.6715 0.1988 0.161 Uiso 0.25 1 calc PR C 1
H42B H 0.2838 0.7094 0.2499 0.161 Uiso 0.25 1 calc PR C 1
H42C H 0.3349 0.6694 0.3081 0.161 Uiso 0.25 1 calc PR C 1
C46 C 0.3286(13) 0.6962(9) 0.1350(16) 0.122(8) Uani 0.25 1 d PDU D 2
H46A H 0.3242 0.6766 0.0881 0.183 Uiso 0.25 1 calc PR D 2
H46B H 0.2788 0.7173 0.1048 0.183 Uiso 0.25 1 calc PR D 2
H46C H 0.3176 0.6825 0.1825 0.183 Uiso 0.25 1 calc PR D 2
C44 C 0.5000 0.6901(8) 0.2500 0.154(8) Uani 0.50 2 d SPDU . .
H44A H 0.5296 0.6725 0.2210 0.185 Uiso 0.25 1 calc PR E 2
H44B H 0.4704 0.6725 0.2790 0.185 Uiso 0.25 1 calc PR E 2
C45 C 0.4241(18) 0.7144(8) 0.1784(19) 0.134(9) Uani 0.25 1 d PDU D 2
H45A H 0.4204 0.7405 0.2062 0.161 Uiso 0.25 1 calc PR D 2
H45B H 0.4430 0.7203 0.1295 0.161 Uiso 0.25 1 calc PR D 2
C43 C 0.424(2) 0.7031(10) 0.278(3) 0.148(10) Uani 0.25 1 d PDU C 1
H43A H 0.4601 0.7037 0.3473 0.178 Uiso 0.25 1 calc PR C 1
H43B H 0.4104 0.7317 0.2585 0.178 Uiso 0.25 1 calc PR C 1
C39 C 0.5000 0.5582(7) 0.2500 0.173(9) Uani 0.50 2 d SPDU . .
H39A H 0.4418 0.5760 0.2203 0.207 Uiso 0.25 1 calc PR F 1
H39B H 0.5582 0.5760 0.2797 0.207 Uiso 0.25 1 calc PR F 1
C38 C 0.494(2) 0.5356(8) 0.3238(13) 0.162(12) Uani 0.25 1 d PDU G 1
H38A H 0.4610 0.5095 0.2980 0.195 Uiso 0.25 1 calc PR G 1
H38B H 0.5612 0.5296 0.3735 0.195 Uiso 0.25 1 calc PR G 1
C37 C 0.4417(19) 0.5562(9) 0.3652(18) 0.157(11) Uani 0.25 1 d PDU G 1
H37A H 0.3780 0.5655 0.3157 0.235 Uiso 0.25 1 calc PR G 1
H37B H 0.4801 0.5795 0.4012 0.235 Uiso 0.25 1 calc PR G 1
H37C H 0.4316 0.5376 0.4066 0.235 Uiso 0.25 1 calc PR G 1
C41 C 0.322(2) 0.5629(7) 0.2416(17) 0.116(8) Uani 0.25 1 d PDU G 2
H41A H 0.2742 0.5797 0.1905 0.174 Uiso 0.25 1 calc PR G 2
H41B H 0.3560 0.5794 0.2980 0.174 Uiso 0.25 1 calc PR G 2
H41C H 0.2878 0.5406 0.2536 0.174 Uiso 0.25 1 calc PR G 2
C40 C 0.3930(16) 0.5465(11) 0.216(2) 0.145(10) Uani 0.25 1 d PDU G 2
H40A H 0.3615 0.5494 0.1468 0.174 Uiso 0.25 1 calc PR G 2
H40B H 0.3946 0.5171 0.2276 0.174 Uiso 0.25 1 calc PR G 2
C17 C 0.6629(19) 0.4062(9) 0.509(3) 0.055(5) Uani 0.29(4) 1 d PU A 2
C20 C 0.5724(17) 0.4310(7) 0.440(3) 0.079(9) Uani 0.29(4) 1 d PU A 2
H20A H 0.5377 0.4413 0.4723 0.118 Uiso 0.29(4) 1 calc PR A 2
H20B H 0.5284 0.4136 0.3879 0.118 Uiso 0.29(4) 1 calc PR A 2
H20C H 0.5940 0.4537 0.4154 0.118 Uiso 0.29(4) 1 calc PR A 2
C19 C 0.700(2) 0.3880(10) 0.448(2) 0.061(6) Uani 0.29(4) 1 d PU A 2
H19A H 0.7130 0.4096 0.4136 0.091 Uiso 0.29(4) 1 calc PR A 2
H19B H 0.6509 0.3695 0.4031 0.091 Uiso 0.29(4) 1 calc PR A 2
H19C H 0.7609 0.3732 0.4863 0.091 Uiso 0.29(4) 1 calc PR A 2
C18 C 0.638(2) 0.3735(9) 0.559(3) 0.070(7) Uani 0.29(4) 1 d PU A 2
H18A H 0.6981 0.3604 0.6052 0.105 Uiso 0.29(4) 1 calc PR A 2
H18B H 0.5953 0.3534 0.5135 0.105 Uiso 0.29(4) 1 calc PR A 2
H18C H 0.6036 0.3856 0.5903 0.105 Uiso 0.29(4) 1 calc PR A 2
C29 C 1.0559(15) 0.3392(4) 0.4816(10) 0.060(3) Uani 0.68(3) 1 d PU B 2
C30 C 1.059(2) 0.3137(5) 0.4023(13) 0.110(6) Uani 0.68(3) 1 d PU B 2
H30A H 1.1267 0.3045 0.4230 0.165 Uiso 0.68(3) 1 calc PR B 2
H30B H 1.0377 0.3304 0.3462 0.165 Uiso 0.68(3) 1 calc PR B 2
H30C H 1.0161 0.2902 0.3879 0.165 Uiso 0.68(3) 1 calc PR B 2
C32 C 0.9527(15) 0.3582(4) 0.4334(8) 0.070(3) Uani 0.68(3) 1 d PU B 2
H32A H 0.9032 0.3369 0.4166 0.106 Uiso 0.68(3) 1 calc PR B 2
H32B H 0.9429 0.3725 0.3767 0.106 Uiso 0.68(3) 1 calc PR B 2
H32C H 0.9464 0.3774 0.4761 0.106 Uiso 0.68(3) 1 calc PR B 2
C35 C 1.171(2) 0.3758(9) 0.557(3) 0.073(6) Uani 0.32(3) 1 d PU B 1
H35A H 1.1554 0.3914 0.5991 0.110 Uiso 0.32(3) 1 calc PR B 1
H35B H 1.1713 0.3937 0.5091 0.110 Uiso 0.32(3) 1 calc PR B 1
H35C H 1.2359 0.3634 0.5925 0.110 Uiso 0.32(3) 1 calc PR B 1
C5A C 0.725(3) 0.4768(11) 0.592(2) 0.044(6) Uani 0.29(4) 1 d PU A 2
H5A H 0.6588 0.4844 0.5699 0.053 Uiso 0.29(4) 1 calc PR A 2
C6A C 0.756(3) 0.4376(12) 0.557(3) 0.034(4) Uani 0.29(4) 1 d PU A 1
C12A C 1.083(3) 0.3147(12) 0.580(3) 0.042(5) Uani 0.32(3) 1 d PU B 1
C11A C 1.113(3) 0.2741(11) 0.590(2) 0.052(6) Uani 0.32(3) 1 d PU B 1
H11A H 1.1481 0.2660 0.5586 0.063 Uiso 0.32(3) 1 calc PR B 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
Sb1 F4 1.865(2) . ?
Sb1 F4 1.865(2) 5_766 ?
Sb1 F5 1.873(2) 5_766 ?
Sb1 F5 1.873(2) . ?
Sb1 F6 1.844(4) 5_766 ?
Sb1 F6 1.844(4) . ?
Sb2 F2 1.866(2) . ?
Sb2 F2 1.866(2) 7_566 ?
Sb2 F3 1.875(2) . ?
Sb2 F3 1.874(2) 7_566 ?
Sb2 F1 1.847(4) . ?
Sb2 F1 1.847(4) 7_566 ?
Mn1 N2 1.910(3) . ?
Mn1 N3 1.911(3) . ?
Mn1 N1 1.917(3) 2_756 ?
Mn1 N1 1.917(3) . ?
Mn1 N4 1.919(2) 2_756 ?
Mn1 N4 1.919(2) . ?
N2 C2 1.368(3) . ?
N2 C2 1.368(3) 2_756 ?
N3 C8 1.370(3) 2_756 ?
N3 C8 1.370(3) . ?
N1 C1 1.326(4) . ?
N4 C7 1.326(4) . ?
C10 C9 1.375(4) . ?
C10 C25 1.529(4) . ?
C10 C11B 1.459(14) . ?
C10 C11A 1.35(4) . ?
C2 C1 1.441(4) . ?
C2 C3 1.398(3) . ?
C4 C3 1.371(4) . ?
C4 C13 1.528(4) . ?
C4 C5B 1.459(14) . ?
C4 C5A 1.34(4) . ?
C8 C7 1.442(4) . ?
C8 C9 1.395(3) . ?
C1 C6B 1.463(16) . ?
C1 C6A 1.40(4) . ?
C7 C12B 1.48(2) . ?
C7 C12A 1.33(5) . ?
C6B C17 1.55(3) . ?
C6B C5A 1.40(3) . ?
C12B C11B 1.35(3) . ?
C12B C29 1.53(2) . ?
C25 C28 1.520(5) . ?
C25 C26 1.505(6) . ?
C25 C27 1.529(7) . ?
C13 C15 1.518(5) . ?
C13 C16 1.534(7) . ?
C13 C14 1.504(6) . ?
C33 C34 1.58(3) . ?
C33 C36 1.50(3) . ?
C33 C35 1.52(3) . ?
C33 C12A 1.55(5) . ?
C5B C6A 1.43(4) . ?
C21 C23 1.525(13) . ?
C21 C24 1.541(14) . ?
C21 C22 1.568(14) . ?
C21 C6A 1.54(4) . ?
C31 C29 1.515(14) . ?
C42 C43 1.453(19) . ?
C46 C45 1.435(18) . ?
C44 C45 1.443(18) 2_655 ?
C44 C45 1.443(18) . ?
C44 C43 1.522(18) . ?
C44 C43 1.522(18) 2_655 ?
C39 C38 1.456(15) . ?
C39 C38 1.456(15) 2_655 ?
C39 C40 1.527(18) . ?
C39 C40 1.527(18) 2_655 ?
C38 C37 1.448(17) . ?
C41 C40 1.464(19) . ?
C17 C20 1.55(3) . ?
C17 C19 1.50(3) . ?
C17 C18 1.51(3) . ?
C29 C30 1.565(14) . ?
C29 C32 1.543(14) . ?
C12A C11A 1.41(6) . ?

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
F4 Sb1 F4 179.997(1) 5_766 . ?
F4 Sb1 F5 90.60(11) . 5_766 ?
F4 Sb1 F5 89.40(11) 5_766 5_766 ?
F4 Sb1 F5 90.60(11) 5_766 . ?
F4 Sb1 F5 89.40(11) . . ?
F5 Sb1 F5 180.00(9) . 5_766 ?
F6 Sb1 F4 90.48(19) . 5_766 ?
F6 Sb1 F4 89.52(19) 5_766 5_766 ?
F6 Sb1 F4 90.48(19) 5_766 . ?
F6 Sb1 F4 89.52(19) . . ?
F6 Sb1 F5 89.44(19) 5_766 5_766 ?
F6 Sb1 F5 89.44(19) . . ?
F6 Sb1 F5 90.56(19) 5_766 . ?
F6 Sb1 F5 90.56(19) . 5_766 ?
F6 Sb1 F6 179.997(1) . 5_766 ?
F2 Sb2 F2 180.00(13) . 7_566 ?
F2 Sb2 F3 89.36(11) . 7_566 ?
F2 Sb2 F3 90.64(11) 7_566 7_566 ?
F2 Sb2 F3 90.64(11) . . ?
F2 Sb2 F3 89.36(11) 7_566 . ?
F3 Sb2 F3 180.00(9) 7_566 . ?
F1 Sb2 F2 89.68(19) 7_566 7_566 ?
F1 Sb2 F2 89.68(19) . . ?
F1 Sb2 F2 90.32(19) 7_566 . ?
F1 Sb2 F2 90.32(19) . 7_566 ?
F1 Sb2 F3 89.56(19) . 7_566 ?
F1 Sb2 F3 90.44(19) 7_566 7_566 ?
F1 Sb2 F3 90.44(19) . . ?
F1 Sb2 F3 89.56(19) 7_566 . ?
F1 Sb2 F1 179.999(1) 7_566 . ?
N2 Mn1 N3 180.000(2) . . ?
N2 Mn1 N1 80.24(7) . 2_756 ?
N2 Mn1 N1 80.24(7) . . ?
N2 Mn1 N4 99.80(7) . 2_756 ?
N2 Mn1 N4 99.80(7) . . ?
N3 Mn1 N1 99.76(7) . . ?
N3 Mn1 N1 99.76(7) . 2_756 ?
N3 Mn1 N4 80.19(7) . 2_756 ?
N3 Mn1 N4 80.20(7) . . ?
N1 Mn1 N1 160.47(14) . 2_756 ?
N1 Mn1 N4 88.30(11) 2_756 2_756 ?
N1 Mn1 N4 95.02(11) . 2_756 ?
N1 Mn1 N4 95.02(11) 2_756 . ?
N1 Mn1 N4 88.30(11) . . ?
N4 Mn1 N4 160.39(14) . 2_756 ?
C2 N2 Mn1 116.80(15) . . ?
C2 N2 Mn1 116.80(15) 2_756 . ?
C2 N2 C2 126.4(3) 2_756 . ?
C8 N3 Mn1 116.74(15) . . ?
C8 N3 Mn1 116.75(15) 2_756 . ?
C8 N3 C8 126.5(3) . 2_756 ?
C1 N1 Mn1 117.54(19) . . ?
C7 N4 Mn1 117.68(18) . . ?
C9 C10 C25 121.8(3) . . ?
C9 C10 C11B 119.5(7) . . ?
C11B C10 C25 118.5(7) . . ?
C11A C10 C9 116.3(16) . . ?
C11A C10 C25 120.4(16) . . ?
C11A C10 C11B 15.5(17) . . ?
N2 C2 C1 111.2(2) . . ?
N2 C2 C3 128.3(2) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C4 C13 121.6(3) . . ?
C3 C4 C5B 119.0(6) . . ?
C5B C4 C13 119.3(6) . . ?
C5A C4 C3 118.0(15) . . ?
C5A C4 C13 118.6(15) . . ?
C5A C4 C5B 17.0(17) . . ?
N3 C8 C7 111.3(2) . . ?
N3 C8 C9 128.1(2) . . ?
C9 C8 C7 120.4(2) . . ?
N1 C1 C2 113.2(2) . . ?
N1 C1 C6B 127.4(6) . . ?
N1 C1 C6A 126.7(15) . . ?
C2 C1 C6B 119.2(6) . . ?
C6A C1 C2 118.7(15) . . ?
C6A C1 C6B 14.4(14) . . ?
N4 C7 C8 113.1(2) . . ?
N4 C7 C12B 128.1(9) . . ?
N4 C7 C12A 125.9(18) . . ?
C8 C7 C12B 118.7(9) . . ?
C12A C7 C8 120.2(18) . . ?
C12A C7 C12B 12(2) . . ?
C4 C3 C2 119.5(3) . . ?
C10 C9 C8 119.5(3) . . ?
C1 C6B C17 118.0(14) . . ?
C5A C6B C1 111.5(17) . . ?
C5A C6B C17 127(2) . . ?
C7 C12B C29 120.3(15) . . ?
C11B C12B C7 116.1(15) . . ?
C11B C12B C29 123.6(15) . . ?
C28 C25 C10 111.6(3) . . ?
C28 C25 C27 108.7(4) . . ?
C26 C25 C10 110.1(4) . . ?
C26 C25 C28 107.5(4) . . ?
C26 C25 C27 110.8(4) . . ?
C27 C25 C10 108.2(3) . . ?
C12B C11B C10 123.4(13) . . ?
C4 C13 C16 108.0(3) . . ?
C15 C13 C4 111.7(3) . . ?
C15 C13 C16 108.8(4) . . ?
C14 C13 C4 110.3(3) . . ?
C14 C13 C15 107.7(4) . . ?
C14 C13 C16 110.3(4) . . ?
C36 C33 C34 103(2) . . ?
C36 C33 C35 109.8(19) . . ?
C36 C33 C12A 108(3) . . ?
C35 C33 C34 110(2) . . ?
C35 C33 C12A 114(2) . . ?
C12A C33 C34 112(2) . . ?
C6A C5B C4 121.4(18) . . ?
C23 C21 C24 111.6(9) . . ?
C23 C21 C22 109.7(10) . . ?
C23 C21 C6A 115.7(17) . . ?
C24 C21 C22 104.1(9) . . ?
C6A C21 C24 102.4(16) . . ?
C6A C21 C22 112.5(18) . . ?
C45 C44 C45 112(3) . 2_655 ?
C45 C44 C43 93(2) 2_655 . ?
C45 C44 C43 68.5(19) . . ?
C45 C44 C43 68.5(19) 2_655 2_655 ?
C45 C44 C43 93(2) . 2_655 ?
C43 C44 C43 147(3) 2_655 . ?
C46 C45 C44 114.8(19) . . ?
C42 C43 C44 133(3) . . ?
C38 C39 C38 118(2) 2_655 . ?
C38 C39 C40 71.7(18) . . ?
C38 C39 C40 93.1(19) 2_655 . ?
C38 C39 C40 93.1(19) . 2_655 ?
C38 C39 C40 71.7(18) 2_655 2_655 ?
C40 C39 C40 151(3) 2_655 . ?
C37 C38 C39 114.5(18) . . ?
C41 C40 C39 130(3) . . ?
C6B C17 C20 105.8(19) . . ?
C19 C17 C6B 105(2) . . ?
C19 C17 C20 103(2) . . ?
C19 C17 C18 111(2) . . ?
C18 C17 C6B 118(2) . . ?
C18 C17 C20 113(2) . . ?
C12B C29 C30 109.9(11) . . ?
C12B C29 C32 109.4(12) . . ?
C31 C29 C12B 111.2(11) . . ?
C31 C29 C30 111.2(11) . . ?
C31 C29 C32 111.2(9) . . ?
C32 C29 C30 103.7(9) . . ?
C4 C5A C6B 127(3) . . ?
C1 C6A C5B 115(2) . . ?
C1 C6A C21 125(3) . . ?
C5B C6A C21 116(3) . . ?
C7 C12A C33 124(3) . . ?
C7 C12A C11A 116(3) . . ?
C11A C12A C33 121(3) . . ?
C10 C11A C12A 127(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 F3 0.88 2.38 3.176(3) 149.9 5_666
N4 H4 F5 0.88 2.39 3.178(3) 149.8 .


