# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1044285'
_audit_update_record             
;
2015-08-31 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H64 Cl2 Mn N10 O15'
_chemical_formula_weight         1291.05

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'
Cl Cl 0.1484 0.1585 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   16.568(3)
_cell_length_b                   13.671(3)
_cell_length_c                   29.949(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.38(3)
_cell_angle_gamma                90.00
_cell_volume                     6317(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19353
_cell_measurement_theta_min      3.0322
_cell_measurement_theta_max      27.4940

_exptl_crystal_description       Chunk
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2780
_exptl_crystal_size_mid          0.1830
_exptl_crystal_size_min          0.0980
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2692
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7804
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            50160
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.49
_reflns_number_total             14436
_reflns_number_gt                11804
_reflns_threshold_expression     >2sigma(I)

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

_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. 
;

_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)+(0.1123P)²+7.6095P] 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       ?
_chemical_absolute_configuration ad
_refine_ls_number_reflns         14436
_refine_ls_number_parameters     849
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0959
_refine_ls_wR_factor_ref         0.2565
_refine_ls_wR_factor_gt          0.2410
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.193
_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 0.75861(3) 0.90328(3) 0.749332(15) 0.01279(14) Uani 1 1 d . . .
O8 O 0.84294(17) 0.91627(18) 0.71325(9) 0.0293(6) Uani 1 1 d . . .
H8 H 0.8171 0.9386 0.6864 0.044 Uiso 1 1 d R . .
H8C H 0.8939 0.8974 0.7170 0.044 Uiso 1 1 d R . .
O19 O 0.67503(17) 0.89402(19) 0.78595(9) 0.0310(6) Uani 1 1 d . . .
H19 H 0.6963 0.9219 0.8119 0.046 Uiso 1 1 d R . .
H19D H 0.6235 0.8750 0.7805 0.046 Uiso 1 1 d R . .
N1 N 0.6527(2) 0.9002(2) 0.68205(11) 0.0274(6) Uani 1 1 d . . .
N2 N 0.86190(19) 0.9003(2) 0.81640(11) 0.0256(6) Uani 1 1 d . . .
N3 N 0.75192(17) 1.0603(2) 0.75168(10) 0.0232(6) Uani 1 1 d . . .
N4 N 0.7656(2) 0.7490(2) 0.74764(11) 0.0285(7) Uani 1 1 d . . .
N10 N 1.2736(2) 1.0140(3) 1.12527(12) 0.0382(8) Uani 1 1 d . . .
N11 N 0.2208(2) 1.0020(3) 0.37764(12) 0.0379(8) Uani 1 1 d . . .
C2 C 0.7381(2) 1.2670(3) 0.75116(12) 0.0253(7) Uani 1 1 d . . .
C5 C 0.9823(2) 0.9105(3) 0.91117(13) 0.0280(8) Uani 1 1 d . . .
C6 C 0.5971(2) 0.8441(3) 0.60063(14) 0.0307(8) Uani 1 1 d . . .
H6 H 0.6035 0.8030 0.5774 0.037 Uiso 1 1 calc R . .
C7 C 1.0408(2) 0.9174(3) 0.96183(13) 0.0308(8) Uani 1 1 d . . .
H7 H 1.0271 0.8800 0.9840 0.037 Uiso 1 1 calc R . .
C9 C 0.5264(2) 0.9070(3) 0.58890(13) 0.0285(8) Uani 1 1 d . . .
C10 C 0.9150(2) 0.8427(3) 0.89768(14) 0.0315(8) Uani 1 1 d . . .
H10 H 0.9090 0.7994 0.9202 0.038 Uiso 1 1 calc R . .
C11 C 1.2133(3) 0.9433(3) 1.11264(14) 0.0351(9) Uani 1 1 d . . .
H11 H 1.2074 0.9041 1.1366 0.042 Uiso 1 1 calc R . .
C12 C 0.4651(2) 0.9126(3) 0.53904(14) 0.0316(8) Uani 1 1 d . . .
H12 H 0.4776 0.8750 0.5165 0.038 Uiso 1 1 calc R . .
C13 C 0.2841(3) 0.9349(3) 0.38934(14) 0.0351(9) Uani 1 1 d . . .
H13 H 0.2900 0.8970 0.3649 0.042 Uiso 1 1 calc R . .
C15 C 0.9287(2) 0.9633(3) 0.82925(13) 0.0272(7) Uani 1 1 d . . .
H15 H 0.9345 1.0043 0.8058 0.033 Uiso 1 1 calc R . .
C16 C 0.3411(3) 0.9188(3) 0.43582(14) 0.0345(9) Uani 1 1 d . . .
H16 H 0.3839 0.8712 0.4421 0.041 Uiso 1 1 calc R . .
C17 C 0.8018(2) 1.2196(3) 0.73876(14) 0.0315(8) Uani 1 1 d . . .
H17 H 0.8415 1.2560 0.7303 0.038 Uiso 1 1 calc R . .
C19 C 0.6825(2) 1.2069(3) 0.76438(14) 0.0297(8) Uani 1 1 d . . .
H19A H 0.6393 1.2344 0.7732 0.036 Uiso 1 1 calc R . .
C20 C 0.5197(2) 0.9652(3) 0.62600(13) 0.0299(8) Uani 1 1 d . . .
H20 H 0.4732 1.0077 0.6203 0.036 Uiso 1 1 calc R . .
C21 C 1.1595(3) 0.9257(3) 1.06562(14) 0.0329(8) Uani 1 1 d . . .
H21 H 1.1182 0.8762 1.0585 0.040 Uiso 1 1 calc R . .
C22 C 1.1681(2) 0.9831(3) 1.02898(14) 0.0322(8) Uani 1 1 d . . .
C23 C 0.6917(2) 1.1067(3) 0.76431(13) 0.0270(7) Uani 1 1 d . . .
H23 H 0.6540 1.0687 0.7736 0.032 Uiso 1 1 calc R . .
C25 C 0.5829(2) 0.9583(3) 0.67102(13) 0.0280(8) Uani 1 1 d . . .
H25 H 0.5769 0.9965 0.6953 0.034 Uiso 1 1 calc R . .
C27 C 0.9895(2) 0.9709(3) 0.87519(13) 0.0281(8) Uani 1 1 d . . .
H27 H 1.0346 1.0157 0.8821 0.034 Uiso 1 1 calc R . .
C28 C 0.3937(2) 0.9662(3) 0.52328(14) 0.0320(8) Uani 1 1 d . . .
H28 H 0.3801 1.0019 0.5460 0.038 Uiso 1 1 calc R . .
C29 C 1.1110(2) 0.9723(3) 0.97819(14) 0.0322(8) Uani 1 1 d . . .
H29 H 1.1259 1.0073 0.9557 0.039 Uiso 1 1 calc R . .
C30 C 0.8574(2) 0.8398(3) 0.85115(13) 0.0294(8) Uani 1 1 d . . .
H30 H 0.8131 0.7938 0.8431 0.035 Uiso 1 1 calc R . .
C31 C 0.3336(2) 0.9748(3) 0.47301(14) 0.0319(8) Uani 1 1 d . . .
C35 C 0.2127(3) 1.0545(4) 0.41364(16) 0.0420(10) Uani 1 1 d . . .
H35 H 0.1687 1.1008 0.4063 0.050 Uiso 1 1 calc R . .
C36 C 0.6580(2) 0.8426(3) 0.64671(13) 0.0285(8) Uani 1 1 d . . .
H36 H 0.7047 0.7999 0.6536 0.034 Uiso 1 1 calc R . .
C37 C 1.2827(3) 1.0678(4) 1.08984(15) 0.0428(10) Uani 1 1 d . . .
H37 H 1.3251 1.1161 1.0979 0.051 Uiso 1 1 calc R . .
C40 C 0.2667(3) 1.0431(3) 0.46112(15) 0.0381(9) Uani 1 1 d . . .
H40 H 0.2584 1.0809 0.4849 0.046 Uiso 1 1 calc R . .
C43 C 1.2321(3) 1.0546(3) 1.04208(15) 0.0400(10) Uani 1 1 d . . .
H43 H 1.2409 1.0934 1.0187 0.048 Uiso 1 1 calc R . .
C44 C 0.8057(2) 1.1190(3) 0.73905(14) 0.0285(8) Uani 1 1 d . . .
H44 H 0.8480 1.0895 0.7300 0.034 Uiso 1 1 calc R . .
C50 C 0.7878(3) 1.4375(3) 0.74920(14) 0.0341(9) Uani 1 1 d . . .
H50 H 0.8393 1.4126 0.7480 0.041 Uiso 1 1 calc R . .
C51 C 0.7287(3) 1.3736(3) 0.75137(14) 0.0328(8) Uani 1 1 d . . .
H51 H 0.6777 1.3984 0.7531 0.039 Uiso 1 1 calc R . .
C53 C 0.8408(2) 0.7034(3) 0.75410(15) 0.0330(9) Uani 1 1 d . . .
H53 H 0.8896 0.7416 0.7587 0.040 Uiso 1 1 calc R . .
C54 C 0.7777(2) 0.5440(3) 0.74852(13) 0.0291(8) Uani 1 1 d . . .
C55 C 0.6969(3) 0.6919(3) 0.74158(15) 0.0353(9) Uani 1 1 d . . .
H55 H 0.6440 0.7216 0.7370 0.042 Uiso 1 1 calc R . .
C57 C 0.8498(3) 0.6032(3) 0.75437(15) 0.0358(9) Uani 1 1 d . . .
H57 H 0.9031 0.5752 0.7584 0.043 Uiso 1 1 calc R . .
C100 C 0.7007(3) 0.5911(3) 0.74181(16) 0.0366(9) Uani 1 1 d . . .
H100 H 0.6509 0.5547 0.7374 0.044 Uiso 1 1 calc R . .
N5 N 0.4385(3) 0.7528(3) 0.66175(13) 0.0469(10) Uani 1 1 d . . .
N6 N 0.0750(3) 0.7315(3) 0.33667(14) 0.0533(11) Uani 1 1 d . . .
C26 C 0.1425(3) 0.6732(4) 0.36003(17) 0.0512(12) Uani 1 1 d . . .
H26 H 0.1562 0.6234 0.3428 0.061 Uiso 1 1 calc R . .
C32 C 0.1730(3) 0.7548(3) 0.43435(15) 0.0422(10) Uani 1 1 d . . .
C33 C 0.2226(3) 0.7695(4) 0.48626(15) 0.0440(11) Uani 1 1 d . . .
H33 H 0.2075 0.8225 0.5011 0.053 Uiso 1 1 calc R . .
C34 C 0.1926(3) 0.6827(4) 0.40778(16) 0.0476(11) Uani 1 1 d . . .
H34 H 0.2393 0.6410 0.4220 0.057 Uiso 1 1 calc R . .
C38 C 0.3722(3) 0.8126(4) 0.63890(17) 0.0467(11) Uani 1 1 d . . .
H38 H 0.3604 0.8636 0.6561 0.056 Uiso 1 1 calc R . .
C41 C 0.3203(3) 0.8026(4) 0.59106(16) 0.0446(11) Uani 1 1 d . . .
H41 H 0.2748 0.8457 0.5768 0.053 Uiso 1 1 calc R . .
C42 C 0.3372(3) 0.7273(3) 0.56454(15) 0.0403(10) Uani 1 1 d . . .
C45 C 0.2866(3) 0.7131(3) 0.51296(15) 0.0436(10) Uani 1 1 d . . .
H45 H 0.3012 0.6599 0.4980 0.052 Uiso 1 1 calc R . .
C46 C 0.4532(3) 0.6803(4) 0.63649(18) 0.0528(12) Uani 1 1 d . . .
H46 H 0.4981 0.6371 0.6519 0.063 Uiso 1 1 calc R . .
C47 C 0.4049(3) 0.6652(4) 0.58817(17) 0.0499(12) Uani 1 1 d . . .
H47 H 0.4182 0.6135 0.5719 0.060 Uiso 1 1 calc R . .
C48 C 0.1039(3) 0.8156(4) 0.41077(17) 0.0489(12) Uani 1 1 d . . .
H48 H 0.0891 0.8659 0.4272 0.059 Uiso 1 1 calc R . .
C49 C 0.0571(3) 0.8012(4) 0.36259(18) 0.0531(13) Uani 1 1 d . . .
H49 H 0.0105 0.8425 0.3475 0.064 Uiso 1 1 calc R . .
N7 N 0.5184(4) 0.2518(4) 0.61291(17) 0.0694(13) Uani 1 1 d . . .
C58 C 0.5662(5) 0.3965(6) 0.5847(3) 0.090(2) Uani 1 1 d . . .
H58 H 0.6059 0.4475 0.5910 0.108 Uiso 1 1 calc R . .
C59 C 0.4990(5) 0.3891(5) 0.5402(2) 0.0701(17) Uani 1 1 d . . .
C60 C 0.4439(4) 0.3120(5) 0.5339(2) 0.0659(15) Uani 1 1 d . . .
H60 H 0.3982 0.3037 0.5048 0.079 Uiso 1 1 calc R . .
C61 C 0.4554(4) 0.2472(5) 0.5702(2) 0.0658(15) Uani 1 1 d . . .
H61 H 0.4162 0.1959 0.5646 0.079 Uiso 1 1 calc R . .
C62 C 0.5731(5) 0.3263(6) 0.6196(2) 0.086(2) Uani 1 1 d . . .
H62 H 0.6183 0.3318 0.6491 0.104 Uiso 1 1 calc R . .
C71 C 0.4794(5) 0.4602(6) 0.4984(3) 0.088(2) Uani 1 1 d . . .
H71 H 0.4356 0.4447 0.4694 0.105 Uiso 1 1 calc R . .
N20 N 0.9771(4) 0.2520(4) 0.38906(17) 0.0687(13) Uani 1 1 d . . .
C65 C 1.0433(4) 0.2557(4) 0.4309(2) 0.0644(15) Uani 1 1 d . . .
H65 H 1.0833 0.3061 0.4358 0.077 Uiso 1 1 calc R . .
C66 C 0.9297(5) 0.1092(6) 0.4180(3) 0.102(3) Uani 1 1 d . . .
H66 H 0.8885 0.0599 0.4123 0.122 Uiso 1 1 calc R . .
C67 C 0.9214(5) 0.1798(5) 0.3830(3) 0.094(2) Uani 1 1 d . . .
H67 H 0.8746 0.1757 0.3541 0.113 Uiso 1 1 calc R . .
C68 C 1.0206(5) 0.0406(6) 0.5018(3) 0.094(2) Uani 1 1 d . . .
H68 H 1.0651 0.0552 0.5306 0.113 Uiso 1 1 calc R . .
C69 C 0.9997(5) 0.1129(5) 0.4614(3) 0.0772(18) Uani 1 1 d . . .
C70 C 1.0561(4) 0.1897(5) 0.4672(2) 0.0642(15) Uani 1 1 d . . .
H70 H 1.1031 0.1968 0.4959 0.077 Uiso 1 1 calc R . .
Cl1 Cl 0.74718(9) 0.61127(13) 0.89359(6) 0.0725(4) Uani 1 1 d D . .
O15 O 0.8280(3) 0.6187(4) 0.8886(2) 0.0965(17) Uani 1 1 d D A .
Cl2 Cl 0.75348(8) 0.61808(11) 0.60180(5) 0.0597(4) Uani 1 1 d D . .
O12 O 0.6797(3) 0.6176(3) 0.61485(18) 0.0808(14) Uani 1 1 d D B .
O13 O 0.00540(18) 0.8471(2) 0.74298(10) 0.0403(7) Uani 1 1 d . . .
H13C H -0.0017 0.7975 0.7249 0.060 Uiso 1 1 d R . .
H13D H 0.0263 0.8278 0.7719 0.060 Uiso 1 1 d R . .
O20 O 0.51465(19) 0.8229(2) 0.75368(11) 0.0448(8) Uani 1 1 d . . .
H20C H 0.5173 0.7753 0.7724 0.067 Uiso 1 1 d R . .
H20D H 0.4912 0.8028 0.7249 0.067 Uiso 1 1 d R . .
O21 O 0.0124(2) 0.3225(2) 0.30935(12) 0.0501(8) Uani 1 1 d . . .
H21C H -0.0032 0.2981 0.3311 0.075 Uiso 1 1 d R . .
H21D H 0.0587 0.3548 0.3230 0.075 Uiso 1 1 d R . .
O22 O 0.4794(2) 0.1648(3) 0.68792(12) 0.0536(9) Uani 1 1 d . . .
H22C H 0.4937 0.1924 0.6664 0.080 Uiso 1 1 d R . .
H22D H 0.4336 0.1317 0.6741 0.080 Uiso 1 1 d R . .
O23 O 0.4909(4) 0.0256(4) 0.7655(2) 0.120(2) Uani 1 1 d . . .
H23C H 0.4981 -0.0337 0.7592 0.180 Uiso 1 1 d R . .
H23D H 0.4881 0.0606 0.7415 0.180 Uiso 1 1 d R . .
O14 O 0.7129(8) 0.6971(7) 0.9029(6) 0.165(7) Uani 0.452(8) 1 d PDU A 1
O16 O 0.7626(6) 0.5414(7) 0.9339(3) 0.110(4) Uani 0.548(8) 1 d PDU A 1
O18 O 0.6874(6) 0.5558(8) 0.8529(3) 0.125(4) Uani 0.548(8) 1 d PDU A 1
O14' O 0.6985(4) 0.6909(5) 0.8617(3) 0.066(2) Uani 0.548(8) 1 d PDU A 2
O16' O 0.7549(8) 0.6632(9) 0.9385(3) 0.097(4) Uani 0.452(8) 1 d PDU A 2
O18' O 0.6939(9) 0.5332(9) 0.8880(7) 0.127(5) Uani 0.452(8) 1 d PDU A 2
O9 O 0.7664(7) 0.7114(5) 0.5872(4) 0.109(3) Uani 0.634(9) 1 d PDU B 1
O10 O 0.7320(4) 0.5491(5) 0.5608(2) 0.074(2) Uani 0.634(9) 1 d PDU B 1
O11 O 0.8266(5) 0.5761(6) 0.6382(3) 0.097(3) Uani 0.634(9) 1 d PDU B 1
O9' O 0.7437(12) 0.6736(13) 0.5586(5) 0.105(6) Uani 0.366(9) 1 d PDU B 3
O10' O 0.8112(12) 0.5403(12) 0.6127(8) 0.124(7) Uani 0.366(9) 1 d PDU B 3
O11' O 0.8064(6) 0.6982(7) 0.6327(4) 0.066(4) Uani 0.366(9) 1 d PDU B 3


_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 O19 2.060(3) . ?
Mn1 O8 2.062(3) . ?
Mn1 N2 2.112(3) . ?
Mn1 N4 2.115(3) . ?
Mn1 N1 2.136(3) . ?
Mn1 N3 2.152(3) . ?
O8 H8 0.8199 . ?
O8 H8C 0.8504 . ?
O19 H19 0.8201 . ?
O19 H19D 0.8495 . ?
N1 C25 1.342(4) . ?
N1 C36 1.347(5) . ?
N2 C15 1.344(4) . ?
N2 C30 1.353(5) . ?
N3 C23 1.347(4) . ?
N3 C44 1.351(5) . ?
N4 C55 1.337(5) . ?
N4 C53 1.342(5) . ?
N10 C11 1.342(5) . ?
N10 C37 1.344(6) . ?
N11 C13 1.339(5) . ?
N11 C35 1.342(6) . ?
C2 C19 1.395(5) . ?
C2 C17 1.399(5) . ?
C2 C51 1.466(5) . ?
C5 C10 1.391(5) . ?
C5 C27 1.397(5) . ?
C5 C7 1.476(5) . ?
C6 C36 1.381(5) . ?
C6 C9 1.391(5) . ?
C6 H6 0.9300 . ?
C7 C29 1.319(5) . ?
C7 H7 0.9300 . ?
C9 C20 1.404(5) . ?
C9 C12 1.470(5) . ?
C10 C30 1.373(5) . ?
C10 H10 0.9300 . ?
C11 C21 1.386(5) . ?
C11 H11 0.9300 . ?
C12 C28 1.324(5) . ?
C12 H12 0.9300 . ?
C13 C16 1.386(5) . ?
C13 H13 0.9300 . ?
C15 C27 1.381(5) . ?
C15 H15 0.9300 . ?
C16 C31 1.393(6) . ?
C16 H16 0.9300 . ?
C17 C44 1.377(5) . ?
C17 H17 0.9300 . ?
C19 C23 1.378(5) . ?
C19 H19A 0.9300 . ?
C20 C25 1.376(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.398(6) . ?
C21 H21 0.9300 . ?
C22 C43 1.390(6) . ?
C22 C29 1.477(5) . ?
C23 H23 0.9300 . ?
C25 H25 0.9300 . ?
C27 H27 0.9300 . ?
C28 C31 1.476(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C40 1.393(5) . ?
C35 C40 1.385(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C43 1.381(6) . ?
C37 H37 0.9300 . ?
C40 H40 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C50 C51 1.331(6) . ?
C50 C54 1.465(5) 1_565 ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C53 C57 1.377(5) . ?
C53 H53 0.9300 . ?
C54 C100 1.378(5) . ?
C54 C57 1.399(5) . ?
C54 C50 1.465(5) 1_545 ?
C55 C100 1.379(5) . ?
C55 H55 0.9300 . ?
C57 H57 0.9300 . ?
C100 H100 0.9300 . ?
N5 C46 1.323(6) . ?
N5 C38 1.340(6) . ?
N6 C49 1.330(7) . ?
N6 C26 1.344(7) . ?
C26 C34 1.373(6) . ?
C26 H26 0.9300 . ?
C32 C34 1.378(7) . ?
C32 C48 1.382(7) . ?
C32 C33 1.484(6) . ?
C33 C45 1.319(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C38 C41 1.383(6) . ?
C38 H38 0.9300 . ?
C41 C42 1.389(7) . ?
C41 H41 0.9300 . ?
C42 C47 1.379(7) . ?
C42 C45 1.477(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.390(6) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.381(6) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
N7 C61 1.325(7) . ?
N7 C62 1.329(8) . ?
C58 C62 1.393(9) . ?
C58 C59 1.395(9) . ?
C58 H58 0.9300 . ?
C59 C60 1.362(9) . ?
C59 C71 1.523(10) . ?
C60 C61 1.360(8) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C71 C71 1.268(14) 3_666 ?
C71 H71 0.9300 . ?
N20 C67 1.318(8) . ?
N20 C65 1.333(7) . ?
C65 C70 1.368(8) . ?
C65 H65 0.9300 . ?
C66 C67 1.393(9) . ?
C66 C69 1.392(10) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 C68 1.287(13) 3_756 ?
C68 C69 1.501(9) . ?
C68 H68 0.9300 . ?
C69 C70 1.374(9) . ?
C70 H70 0.9300 . ?
Cl1 O18' 1.356(8) . ?
Cl1 O14 1.376(6) . ?
Cl1 O15 1.404(4) . ?
Cl1 O18 1.470(6) . ?
Cl1 O16 1.486(6) . ?
Cl1 O14' 1.479(6) . ?
Cl1 O16' 1.484(8) . ?
Cl2 O10' 1.388(9) . ?
Cl2 O9 1.390(6) . ?
Cl2 O12 1.412(4) . ?
Cl2 O11 1.423(6) . ?
Cl2 O9' 1.458(9) . ?
Cl2 O10 1.486(5) . ?
Cl2 O11' 1.494(8) . ?
O13 H13C 0.8486 . ?
O13 H13D 0.8494 . ?
O20 H20C 0.8500 . ?
O20 H20D 0.8512 . ?
O21 H21C 0.8506 . ?
O21 H21D 0.8498 . ?
O22 H22C 0.8497 . ?
O22 H22D 0.8508 . ?
O23 H23C 0.8506 . ?
O23 H23D 0.8505 . ?

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
O19 Mn1 O8 178.51(11) . . ?
O19 Mn1 N2 87.79(11) . . ?
O8 Mn1 N2 91.79(11) . . ?
O19 Mn1 N4 90.28(11) . . ?
O8 Mn1 N4 91.13(11) . . ?
N2 Mn1 N4 88.34(11) . . ?
O19 Mn1 N1 91.18(12) . . ?
O8 Mn1 N1 89.30(11) . . ?
N2 Mn1 N1 177.59(12) . . ?
N4 Mn1 N1 89.48(12) . . ?
O19 Mn1 N3 89.50(10) . . ?
O8 Mn1 N3 89.08(10) . . ?
N2 Mn1 N3 91.24(11) . . ?
N4 Mn1 N3 179.54(12) . . ?
N1 Mn1 N3 90.93(11) . . ?
Mn1 O8 H8 109.6 . . ?
Mn1 O8 H8C 137.3 . . ?
H8 O8 H8C 112.4 . . ?
Mn1 O19 H19 109.6 . . ?
Mn1 O19 H19D 137.7 . . ?
H19 O19 H19D 112.3 . . ?
C25 N1 C36 116.7(3) . . ?
C25 N1 Mn1 123.9(2) . . ?
C36 N1 Mn1 119.1(2) . . ?
C15 N2 C30 116.2(3) . . ?
C15 N2 Mn1 123.9(2) . . ?
C30 N2 Mn1 119.4(2) . . ?
C23 N3 C44 115.5(3) . . ?
C23 N3 Mn1 122.1(2) . . ?
C44 N3 Mn1 122.4(2) . . ?
C55 N4 C53 116.6(3) . . ?
C55 N4 Mn1 122.3(3) . . ?
C53 N4 Mn1 121.1(3) . . ?
C11 N10 C37 117.2(3) . . ?
C13 N11 C35 117.0(4) . . ?
C19 C2 C17 116.2(3) . . ?
C19 C2 C51 120.2(3) . . ?
C17 C2 C51 123.6(3) . . ?
C10 C5 C27 117.0(3) . . ?
C10 C5 C7 119.9(3) . . ?
C27 C5 C7 123.1(3) . . ?
C36 C6 C9 120.2(3) . . ?
C36 C6 H6 119.9 . . ?
C9 C6 H6 119.9 . . ?
C29 C7 C5 125.3(4) . . ?
C29 C7 H7 117.3 . . ?
C5 C7 H7 117.3 . . ?
C6 C9 C20 116.9(3) . . ?
C6 C9 C12 119.7(3) . . ?
C20 C9 C12 123.3(3) . . ?
C30 C10 C5 120.1(4) . . ?
C30 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?
N10 C11 C21 123.3(4) . . ?
N10 C11 H11 118.4 . . ?
C21 C11 H11 118.4 . . ?
C28 C12 C9 126.0(4) . . ?
C28 C12 H12 117.0 . . ?
C9 C12 H12 117.0 . . ?
N11 C13 C16 123.6(4) . . ?
N11 C13 H13 118.2 . . ?
C16 C13 H13 118.2 . . ?
N2 C15 C27 124.0(3) . . ?
N2 C15 H15 118.0 . . ?
C27 C15 H15 118.0 . . ?
C13 C16 C31 119.3(4) . . ?
C13 C16 H16 120.4 . . ?
C31 C16 H16 120.4 . . ?
C44 C17 C2 120.0(4) . . ?
C44 C17 H17 120.0 . . ?
C2 C17 H17 120.0 . . ?
C23 C19 C2 120.0(3) . . ?
C23 C19 H19A 120.0 . . ?
C2 C19 H19A 120.0 . . ?
C25 C20 C9 119.0(3) . . ?
C25 C20 H20 120.5 . . ?
C9 C20 H20 120.5 . . ?
C11 C21 C22 119.2(4) . . ?
C11 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C43 C22 C21 117.3(4) . . ?
C43 C22 C29 119.8(4) . . ?
C21 C22 C29 122.8(4) . . ?
N3 C23 C19 124.2(3) . . ?
N3 C23 H23 117.9 . . ?
C19 C23 H23 117.9 . . ?
N1 C25 C20 124.2(3) . . ?
N1 C25 H25 117.9 . . ?
C20 C25 H25 117.9 . . ?
C15 C27 C5 119.2(3) . . ?
C15 C27 H27 120.4 . . ?
C5 C27 H27 120.4 . . ?
C12 C28 C31 126.2(4) . . ?
C12 C28 H28 116.9 . . ?
C31 C28 H28 116.9 . . ?
C7 C29 C22 125.9(4) . . ?
C7 C29 H29 117.1 . . ?
C22 C29 H29 117.1 . . ?
N2 C30 C10 123.4(4) . . ?
N2 C30 H30 118.3 . . ?
C10 C30 H30 118.3 . . ?
C40 C31 C16 117.3(4) . . ?
C40 C31 C28 119.5(4) . . ?
C16 C31 C28 123.3(4) . . ?
N11 C35 C40 123.2(4) . . ?
N11 C35 H35 118.4 . . ?
C40 C35 H35 118.4 . . ?
N1 C36 C6 122.9(3) . . ?
N1 C36 H36 118.5 . . ?
C6 C36 H36 118.5 . . ?
N10 C37 C43 123.1(4) . . ?
N10 C37 H37 118.4 . . ?
C43 C37 H37 118.4 . . ?
C35 C40 C31 119.6(4) . . ?
C35 C40 H40 120.2 . . ?
C31 C40 H40 120.2 . . ?
C37 C43 C22 119.8(4) . . ?
C37 C43 H43 120.1 . . ?
C22 C43 H43 120.1 . . ?
N3 C44 C17 124.0(4) . . ?
N3 C44 H44 118.0 . . ?
C17 C44 H44 118.0 . . ?
C51 C50 C54 124.8(4) . 1_565 ?
C51 C50 H50 117.6 . . ?
C54 C50 H50 117.6 1_565 . ?
C50 C51 C2 124.8(4) . . ?
C50 C51 H51 117.6 . . ?
C2 C51 H51 117.6 . . ?
N4 C53 C57 123.7(4) . . ?
N4 C53 H53 118.1 . . ?
C57 C53 H53 118.1 . . ?
C100 C54 C57 116.8(4) . . ?
C100 C54 C50 124.1(4) . 1_545 ?
C57 C54 C50 119.1(3) . 1_545 ?
N4 C55 C100 123.2(4) . . ?
N4 C55 H55 118.4 . . ?
C100 C55 H55 118.4 . . ?
C53 C57 C54 119.3(4) . . ?
C53 C57 H57 120.4 . . ?
C54 C57 H57 120.4 . . ?
C54 C100 C55 120.4(4) . . ?
C54 C100 H100 119.8 . . ?
C55 C100 H100 119.8 . . ?
C46 N5 C38 116.9(4) . . ?
C49 N6 C26 116.2(4) . . ?
N6 C26 C34 123.9(5) . . ?
N6 C26 H26 118.0 . . ?
C34 C26 H26 118.0 . . ?
C34 C32 C48 117.4(4) . . ?
C34 C32 C33 123.0(4) . . ?
C48 C32 C33 119.6(5) . . ?
C45 C33 C32 124.9(5) . . ?
C45 C33 H33 117.5 . . ?
C32 C33 H33 117.5 . . ?
C26 C34 C32 119.3(5) . . ?
C26 C34 H34 120.4 . . ?
C32 C34 H34 120.4 . . ?
N5 C38 C41 123.6(5) . . ?
N5 C38 H38 118.2 . . ?
C41 C38 H38 118.2 . . ?
C38 C41 C42 119.2(5) . . ?
C38 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C47 C42 C41 117.3(4) . . ?
C47 C42 C45 120.0(4) . . ?
C41 C42 C45 122.7(4) . . ?
C33 C45 C42 125.5(5) . . ?
C33 C45 H45 117.2 . . ?
C42 C45 H45 117.2 . . ?
N5 C46 C47 123.4(5) . . ?
N5 C46 H46 118.3 . . ?
C47 C46 H46 118.3 . . ?
C42 C47 C46 119.7(5) . . ?
C42 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C49 C48 C32 119.6(5) . . ?
C49 C48 H48 120.2 . . ?
C32 C48 H48 120.2 . . ?
N6 C49 C48 123.5(5) . . ?
N6 C49 H49 118.2 . . ?
C48 C49 H49 118.2 . . ?
C61 N7 C62 115.9(6) . . ?
C62 C58 C59 119.1(6) . . ?
C62 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
C60 C59 C58 116.6(6) . . ?
C60 C59 C71 116.8(6) . . ?
C58 C59 C71 126.6(7) . . ?
C59 C60 C61 120.2(6) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
N7 C61 C60 124.9(6) . . ?
N7 C61 H61 117.5 . . ?
C60 C61 H61 117.5 . . ?
N7 C62 C58 123.3(6) . . ?
N7 C62 H62 118.4 . . ?
C58 C62 H62 118.4 . . ?
C71 C71 C59 122.5(9) 3_666 . ?
C71 C71 H71 118.7 3_666 . ?
C59 C71 H71 118.7 . . ?
C67 N20 C65 117.0(5) . . ?
N20 C65 C70 124.0(6) . . ?
N20 C65 H65 118.0 . . ?
C70 C65 H65 118.0 . . ?
C67 C66 C69 119.8(6) . . ?
C67 C66 H66 120.1 . . ?
C69 C66 H66 120.1 . . ?
N20 C67 C66 122.8(7) . . ?
N20 C67 H67 118.6 . . ?
C66 C67 H67 118.6 . . ?
C68 C68 C69 122.8(9) 3_756 . ?
C68 C68 H68 118.6 3_756 . ?
C69 C68 H68 118.6 . . ?
C70 C69 C66 116.3(6) . . ?
C70 C69 C68 117.0(6) . . ?
C66 C69 C68 126.7(6) . . ?
C65 C70 C69 120.1(6) . . ?
C65 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
O18' Cl1 O14 113.4(10) . . ?
O18' Cl1 O15 130.3(8) . . ?
O14 Cl1 O15 116.1(6) . . ?
O18' Cl1 O18 44.0(7) . . ?
O14 Cl1 O18 113.9(6) . . ?
O15 Cl1 O18 109.2(5) . . ?
O18' Cl1 O16 60.4(7) . . ?
O14 Cl1 O16 110.1(7) . . ?
O15 Cl1 O16 104.2(4) . . ?
O18 Cl1 O16 101.9(5) . . ?
O18' Cl1 O14' 108.8(8) . . ?
O14 Cl1 O14' 48.4(7) . . ?
O15 Cl1 O14' 101.2(4) . . ?
O18 Cl1 O14' 78.4(5) . . ?
O16 Cl1 O14' 152.8(5) . . ?
O18' Cl1 O16' 109.0(9) . . ?
O14 Cl1 O16' 46.7(7) . . ?
O15 Cl1 O16' 107.0(6) . . ?
O18 Cl1 O16' 143.8(7) . . ?
O16 Cl1 O16' 68.8(6) . . ?
O14' Cl1 O16' 94.6(6) . . ?
O10' Cl2 O9 127.3(10) . . ?
O10' Cl2 O12 121.6(10) . . ?
O9 Cl2 O12 109.8(4) . . ?
O10' Cl2 O11 35.8(8) . . ?
O9 Cl2 O11 115.1(6) . . ?
O12 Cl2 O11 111.5(5) . . ?
O10' Cl2 O9' 116.8(12) . . ?
O9 Cl2 O9' 39.1(7) . . ?
O12 Cl2 O9' 114.9(8) . . ?
O11 Cl2 O9' 132.7(9) . . ?
O10' Cl2 O10 69.2(9) . . ?
O9 Cl2 O10 109.9(5) . . ?
O12 Cl2 O10 104.8(3) . . ?
O11 Cl2 O10 105.0(4) . . ?
O9' Cl2 O10 71.3(8) . . ?
O10' Cl2 O11' 102.6(10) . . ?
O9 Cl2 O11' 53.0(6) . . ?
O12 Cl2 O11' 101.7(5) . . ?
O11 Cl2 O11' 71.2(6) . . ?
O9' Cl2 O11' 91.0(9) . . ?
O10 Cl2 O11' 152.5(5) . . ?
H13C O13 H13D 108.2 . . ?
H20C O20 H20D 108.4 . . ?
H21C O21 H21D 108.0 . . ?
H22C O22 H22D 108.3 . . ?
H23C O23 H23D 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O19 Mn1 N1 C25 50.3(3) . . . . ?
O8 Mn1 N1 C25 -128.3(3) . . . . ?
N2 Mn1 N1 C25 115(3) . . . . ?
N4 Mn1 N1 C25 140.5(3) . . . . ?
N3 Mn1 N1 C25 -39.3(3) . . . . ?
O19 Mn1 N1 C36 -135.3(3) . . . . ?
O8 Mn1 N1 C36 46.1(3) . . . . ?
N2 Mn1 N1 C36 -71(3) . . . . ?
N4 Mn1 N1 C36 -45.1(3) . . . . ?
N3 Mn1 N1 C36 135.2(3) . . . . ?
O19 Mn1 N2 C15 -131.7(3) . . . . ?
O8 Mn1 N2 C15 46.8(3) . . . . ?
N4 Mn1 N2 C15 137.9(3) . . . . ?
N1 Mn1 N2 C15 163(3) . . . . ?
N3 Mn1 N2 C15 -42.3(3) . . . . ?
O19 Mn1 N2 C30 40.3(3) . . . . ?
O8 Mn1 N2 C30 -141.2(3) . . . . ?
N4 Mn1 N2 C30 -50.1(3) . . . . ?
N1 Mn1 N2 C30 -25(3) . . . . ?
N3 Mn1 N2 C30 129.7(3) . . . . ?
O19 Mn1 N3 C23 -12.9(3) . . . . ?
O8 Mn1 N3 C23 167.6(3) . . . . ?
N2 Mn1 N3 C23 -100.7(3) . . . . ?
N4 Mn1 N3 C23 -75(15) . . . . ?
N1 Mn1 N3 C23 78.3(3) . . . . ?
O19 Mn1 N3 C44 169.4(3) . . . . ?
O8 Mn1 N3 C44 -10.1(3) . . . . ?
N2 Mn1 N3 C44 81.7(3) . . . . ?
N4 Mn1 N3 C44 107(15) . . . . ?
N1 Mn1 N3 C44 -99.4(3) . . . . ?
O19 Mn1 N4 C55 37.5(3) . . . . ?
O8 Mn1 N4 C55 -143.0(3) . . . . ?
N2 Mn1 N4 C55 125.3(3) . . . . ?
N1 Mn1 N4 C55 -53.7(3) . . . . ?
N3 Mn1 N4 C55 99(15) . . . . ?
O19 Mn1 N4 C53 -140.5(3) . . . . ?
O8 Mn1 N4 C53 39.1(3) . . . . ?
N2 Mn1 N4 C53 -52.7(3) . . . . ?
N1 Mn1 N4 C53 128.4(3) . . . . ?
N3 Mn1 N4 C53 -79(15) . . . . ?
C10 C5 C7 C29 173.7(4) . . . . ?
C27 C5 C7 C29 -7.8(6) . . . . ?
C36 C6 C9 C20 -1.6(6) . . . . ?
C36 C6 C9 C12 176.0(3) . . . . ?
C27 C5 C10 C30 -2.3(6) . . . . ?
C7 C5 C10 C30 176.3(3) . . . . ?
C37 N10 C11 C21 -1.9(6) . . . . ?
C6 C9 C12 C28 177.3(4) . . . . ?
C20 C9 C12 C28 -5.2(6) . . . . ?
C35 N11 C13 C16 -1.1(6) . . . . ?
C30 N2 C15 C27 -2.1(5) . . . . ?
Mn1 N2 C15 C27 170.1(3) . . . . ?
N11 C13 C16 C31 -0.1(6) . . . . ?
C19 C2 C17 C44 1.4(5) . . . . ?
C51 C2 C17 C44 -179.4(4) . . . . ?
C17 C2 C19 C23 -0.5(5) . . . . ?
C51 C2 C19 C23 -179.8(3) . . . . ?
C6 C9 C20 C25 1.0(5) . . . . ?
C12 C9 C20 C25 -176.5(3) . . . . ?
N10 C11 C21 C22 0.7(6) . . . . ?
C11 C21 C22 C43 1.1(6) . . . . ?
C11 C21 C22 C29 -177.3(4) . . . . ?
C44 N3 C23 C19 0.7(5) . . . . ?
Mn1 N3 C23 C19 -177.1(3) . . . . ?
C2 C19 C23 N3 -0.5(6) . . . . ?
C36 N1 C25 C20 -2.8(6) . . . . ?
Mn1 N1 C25 C20 171.8(3) . . . . ?
C9 C20 C25 N1 1.2(6) . . . . ?
N2 C15 C27 C5 -0.2(6) . . . . ?
C10 C5 C27 C15 2.4(5) . . . . ?
C7 C5 C27 C15 -176.2(3) . . . . ?
C9 C12 C28 C31 177.7(4) . . . . ?
C5 C7 C29 C22 177.2(4) . . . . ?
C43 C22 C29 C7 -170.1(4) . . . . ?
C21 C22 C29 C7 8.3(6) . . . . ?
C15 N2 C30 C10 2.2(5) . . . . ?
Mn1 N2 C30 C10 -170.4(3) . . . . ?
C5 C10 C30 N2 0.0(6) . . . . ?
C13 C16 C31 C40 1.5(6) . . . . ?
C13 C16 C31 C28 -177.1(4) . . . . ?
C12 C28 C31 C40 -172.3(4) . . . . ?
C12 C28 C31 C16 6.2(7) . . . . ?
C13 N11 C35 C40 1.0(7) . . . . ?
C25 N1 C36 C6 2.1(5) . . . . ?
Mn1 N1 C36 C6 -172.7(3) . . . . ?
C9 C6 C36 N1 0.0(6) . . . . ?
C11 N10 C37 C43 1.5(7) . . . . ?
N11 C35 C40 C31 0.4(7) . . . . ?
C16 C31 C40 C35 -1.6(6) . . . . ?
C28 C31 C40 C35 177.0(4) . . . . ?
N10 C37 C43 C22 0.2(7) . . . . ?
C21 C22 C43 C37 -1.5(6) . . . . ?
C29 C22 C43 C37 177.0(4) . . . . ?
C23 N3 C44 C17 0.2(5) . . . . ?
Mn1 N3 C44 C17 178.0(3) . . . . ?
C2 C17 C44 N3 -1.3(6) . . . . ?
C54 C50 C51 C2 178.8(4) 1_565 . . . ?
C19 C2 C51 C50 165.4(4) . . . . ?
C17 C2 C51 C50 -13.8(6) . . . . ?
C55 N4 C53 C57 0.5(6) . . . . ?
Mn1 N4 C53 C57 178.6(3) . . . . ?
C53 N4 C55 C100 0.1(6) . . . . ?
Mn1 N4 C55 C100 -178.0(3) . . . . ?
N4 C53 C57 C54 -1.2(7) . . . . ?
C100 C54 C57 C53 1.3(6) . . . . ?
C50 C54 C57 C53 -179.5(4) 1_545 . . . ?
C57 C54 C100 C55 -0.7(6) . . . . ?
C50 C54 C100 C55 -179.9(4) 1_545 . . . ?
N4 C55 C100 C54 0.0(7) . . . . ?
C49 N6 C26 C34 -0.6(7) . . . . ?
C34 C32 C33 C45 -4.1(7) . . . . ?
C48 C32 C33 C45 176.3(5) . . . . ?
N6 C26 C34 C32 1.1(7) . . . . ?
C48 C32 C34 C26 -1.3(7) . . . . ?
C33 C32 C34 C26 179.1(4) . . . . ?
C46 N5 C38 C41 -0.7(7) . . . . ?
N5 C38 C41 C42 -0.4(7) . . . . ?
C38 C41 C42 C47 1.0(6) . . . . ?
C38 C41 C42 C45 -178.2(4) . . . . ?
C32 C33 C45 C42 179.4(4) . . . . ?
C47 C42 C45 C33 -177.6(5) . . . . ?
C41 C42 C45 C33 1.6(7) . . . . ?
C38 N5 C46 C47 1.3(7) . . . . ?
C41 C42 C47 C46 -0.5(7) . . . . ?
C45 C42 C47 C46 178.8(4) . . . . ?
N5 C46 C47 C42 -0.7(8) . . . . ?
C34 C32 C48 C49 1.1(7) . . . . ?
C33 C32 C48 C49 -179.3(4) . . . . ?
C26 N6 C49 C48 0.3(7) . . . . ?
C32 C48 C49 N6 -0.6(8) . . . . ?
C62 C58 C59 C60 -0.1(11) . . . . ?
C62 C58 C59 C71 177.9(7) . . . . ?
C58 C59 C60 C61 0.4(9) . . . . ?
C71 C59 C60 C61 -177.8(6) . . . . ?
C62 N7 C61 C60 0.1(10) . . . . ?
C59 C60 C61 N7 -0.4(10) . . . . ?
C61 N7 C62 C58 0.2(11) . . . . ?
C59 C58 C62 N7 -0.2(13) . . . . ?
C60 C59 C71 C71 172.6(9) . . . 3_666 ?
C58 C59 C71 C71 -5.3(14) . . . 3_666 ?
C67 N20 C65 C70 -0.1(10) . . . . ?
C65 N20 C67 C66 -0.1(12) . . . . ?
C69 C66 C67 N20 -0.8(14) . . . . ?
C67 C66 C69 C70 1.7(13) . . . . ?
C67 C66 C69 C68 -177.0(8) . . . . ?
C68 C68 C69 C70 -170.8(11) 3_756 . . . ?
C68 C68 C69 C66 7.9(18) 3_756 . . . ?
N20 C65 C70 C69 1.2(10) . . . . ?
C66 C69 C70 C65 -1.9(11) . . . . ?
C68 C69 C70 C65 176.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.911
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.090
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1044286'
_audit_update_record             
;
2015-08-29 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H94 Co2 N16 O43 P4'
_chemical_formula_weight         1969.25

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   13.666(3)
_cell_length_b                   13.939(3)
_cell_length_c                   20.703(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3943.7(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    153.15(2)
_cell_measurement_reflns_used    12747
_cell_measurement_theta_min      2.0870
_cell_measurement_theta_max      29.1303


_exptl_crystal_description       Prism
_exptl_crystal_colour            Pink
_exptl_crystal_size_max          0.3940
_exptl_crystal_size_mid          0.0910
_exptl_crystal_size_min          0.0850
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8928
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153.15(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  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            34938
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         29.14
_reflns_number_total             10554
_reflns_number_gt                8681
_reflns_threshold_expression     >2sigma(I)

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

_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. 
;

_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)+(0.1091P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(17)
_refine_ls_number_reflns         10554
_refine_ls_number_parameters     573
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1803
_refine_ls_wR_factor_gt          0.1679
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.045
_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
Co1 Co 1.03934(4) 0.53836(4) 0.23394(3) 0.01594(13) Uani 1 1 d . . .
P1 P 1.07070(8) 0.39292(8) 0.10635(5) 0.0188(2) Uani 1 1 d . . .
P2 P 1.05763(7) 0.72660(8) 0.13359(5) 0.0179(2) Uani 1 1 d . . .
C1 C 1.2370(3) 0.5525(3) 0.3047(2) 0.0208(8) Uani 1 1 d . . .
H1 H 1.1969 0.5570 0.3409 0.025 Uiso 1 1 calc R . .
C2 C 1.3374(3) 0.5502(3) 0.3144(2) 0.0233(9) Uani 1 1 d . . .
H2 H 1.3629 0.5524 0.3560 0.028 Uiso 1 1 calc R . .
C3 C 1.4004(3) 0.5444(3) 0.2605(2) 0.0215(8) Uani 1 1 d . . .
C4 C 1.3549(3) 0.5414(4) 0.1998(2) 0.0251(9) Uani 1 1 d . . .
H4 H 1.3928 0.5379 0.1625 0.030 Uiso 1 1 calc R . .
C5 C 1.2544(3) 0.5437(3) 0.1950(2) 0.0219(8) Uani 1 1 d . . .
H5 H 1.2264 0.5417 0.1541 0.026 Uiso 1 1 calc R . .
C6 C 1.5063(3) 0.5439(4) 0.2691(2) 0.0275(10) Uani 1 1 d . . .
H6 H 1.5307 0.5454 0.3110 0.033 Uiso 1 1 calc R . .
C7 C 1.5694(3) 0.5414(4) 0.2210(2) 0.0280(9) Uani 1 1 d . . .
H7 H 1.5434 0.5393 0.1796 0.034 Uiso 1 1 calc R . .
C8 C 0.8334(3) 0.5424(3) 0.1740(2) 0.0228(8) Uani 1 1 d . . .
H8 H 0.8693 0.5446 0.1358 0.027 Uiso 1 1 calc R . .
C9 C 0.7324(3) 0.5439(3) 0.1703(2) 0.0256(9) Uani 1 1 d . . .
H9 H 0.7018 0.5466 0.1302 0.031 Uiso 1 1 calc R . .
C10 C 0.6764(3) 0.5416(3) 0.2263(2) 0.0244(9) Uani 1 1 d . . .
C11 C 0.7273(3) 0.5382(4) 0.2851(2) 0.0257(9) Uani 1 1 d . . .
H11 H 0.6933 0.5377 0.3240 0.031 Uiso 1 1 calc R . .
C12 C 0.8283(3) 0.5358(3) 0.2848(2) 0.0242(9) Uani 1 1 d . . .
H12 H 0.8607 0.5327 0.3242 0.029 Uiso 1 1 calc R . .
C13 C 0.9453(3) 0.7076(3) 0.0291(2) 0.0245(9) Uani 1 1 d . . .
H13A H 0.9460 0.6391 0.0373 0.029 Uiso 1 1 calc R . .
H13B H 0.9922 0.7216 -0.0048 0.029 Uiso 1 1 calc R . .
C14 C 0.8445(3) 0.7392(3) 0.0089(2) 0.0216(8) Uani 1 1 d . . .
H14 H 0.8269 0.7064 -0.0313 0.026 Uiso 1 1 calc R . .
C15 C 0.8334(3) 0.8462(3) -0.0007(2) 0.0236(9) Uani 1 1 d . . .
H15 H 0.8981 0.8762 0.0025 0.028 Uiso 1 1 calc R . .
C16 C 0.7712(4) 0.8788(4) 0.0568(2) 0.0293(10) Uani 1 1 d . . .
H16 H 0.8155 0.8965 0.0920 0.035 Uiso 1 1 calc R . .
C17 C 0.7163(3) 0.7878(4) 0.0766(2) 0.0272(10) Uani 1 1 d . . .
H17 H 0.6538 0.7836 0.0537 0.033 Uiso 1 1 calc R . .
C18 C 0.9562(3) 0.3226(4) 0.0153(2) 0.0273(9) Uani 1 1 d . . .
H18A H 0.9852 0.2599 0.0085 0.033 Uiso 1 1 calc R . .
H18B H 0.9890 0.3681 -0.0127 0.033 Uiso 1 1 calc R . .
C19 C 0.8481(3) 0.3193(3) -0.0008(2) 0.0233(9) Uani 1 1 d . . .
H19 H 0.8412 0.3021 -0.0465 0.028 Uiso 1 1 calc R . .
C20 C 0.7889(3) 0.4092(3) 0.0114(2) 0.0243(9) Uani 1 1 d . . .
H20 H 0.8076 0.4371 0.0531 0.029 Uiso 1 1 calc R . .
C21 C 0.6845(3) 0.3679(3) 0.0159(2) 0.0204(8) Uani 1 1 d . . .
H21 H 0.6424 0.4105 0.0413 0.025 Uiso 1 1 calc R . .
C22 C 0.7040(3) 0.2746(3) 0.0526(2) 0.0211(8) Uani 1 1 d . . .
H22 H 0.6580 0.2251 0.0381 0.025 Uiso 1 1 calc R . .
C23 C 0.6076(3) 0.7788(4) 0.1711(2) 0.0311(11) Uani 1 1 d . . .
C24 C 0.6771(3) 0.7921(3) 0.2776(2) 0.0189(8) Uani 1 1 d . . .
C25 C 0.7733(3) 0.7898(3) 0.2499(2) 0.0213(9) Uani 1 1 d . . .
H25 H 0.8287 0.7914 0.2759 0.026 Uiso 1 1 calc R . .
C26 C 0.7812(3) 0.7855(3) 0.1862(2) 0.0239(9) Uani 1 1 d . . .
H26 H 0.8432 0.7845 0.1677 0.029 Uiso 1 1 calc R . .
C27 C 0.6028(3) 0.2842(4) 0.1506(2) 0.0227(9) Uani 1 1 d . . .
C28 C 0.6730(3) 0.2952(3) 0.2542(2) 0.0193(8) Uani 1 1 d . . .
C29 C 0.7690(3) 0.3020(3) 0.2268(2) 0.0229(9) Uani 1 1 d . . .
H29 H 0.8239 0.3099 0.2528 0.027 Uiso 1 1 calc R . .
C30 C 0.7767(3) 0.2966(3) 0.1627(2) 0.0210(8) Uani 1 1 d . . .
H30 H 0.8384 0.3000 0.1439 0.025 Uiso 1 1 calc R . .
N1 N 1.1944(2) 0.5486(3) 0.24663(16) 0.0177(7) Uani 1 1 d . . .
N2 N 0.8823(2) 0.5376(3) 0.23068(17) 0.0190(7) Uani 1 1 d . . .
N3 N 0.7004(3) 0.7824(3) 0.14627(17) 0.0235(8) Uani 1 1 d . . .
N4 N 0.5986(3) 0.7846(3) 0.23762(19) 0.0259(8) Uani 1 1 d . . .
N5 N 0.6963(3) 0.2862(3) 0.12394(17) 0.0216(7) Uani 1 1 d . . .
N6 N 0.5936(3) 0.2886(3) 0.21605(17) 0.0223(8) Uani 1 1 d . . .
N7 N 0.6633(3) 0.7994(3) 0.33932(18) 0.0242(8) Uani 1 1 d . . .
H7A H 0.6048 0.7996 0.3547 0.029 Uiso 1 1 calc R . .
H7B H 0.7126 0.8042 0.3649 0.029 Uiso 1 1 calc R . .
N8 N 0.6612(3) 0.2948(3) 0.31811(18) 0.0270(8) Uani 1 1 d . . .
H8A H 0.6035 0.2904 0.3344 0.032 Uiso 1 1 calc R . .
H8B H 0.7113 0.2990 0.3431 0.032 Uiso 1 1 calc R . .
O1 O 1.0209(3) 0.6659(2) 0.29233(16) 0.0272(7) Uani 1 1 d . . .
H1C H 1.0413 0.7185 0.2766 0.033 Uiso 1 1 d R . .
H1D H 1.0367 0.6630 0.3320 0.033 Uiso 1 1 d R . .
O2 O 1.0383(2) 0.4567(2) 0.31716(13) 0.0201(6) Uani 1 1 d . . .
H2C H 1.0115 0.4016 0.3174 0.024 Uiso 1 1 d R . .
H2D H 1.0305 0.4821 0.3541 0.024 Uiso 1 1 d R . .
O3 O 1.0541(2) 0.4151(2) 0.17592(13) 0.0188(6) Uani 1 1 d . . .
O4 O 1.0456(2) 0.6198(2) 0.14687(13) 0.0185(6) Uani 1 1 d . . .
O5 O 0.7777(2) 0.7098(2) 0.05917(15) 0.0257(7) Uani 1 1 d . . .
O6 O 0.8007(2) 0.2462(2) 0.03737(15) 0.0216(6) Uani 1 1 d . . .
O7 O 0.5352(3) 0.7738(4) 0.13639(17) 0.0546(13) Uani 1 1 d . . .
O8 O 0.5314(2) 0.2775(3) 0.11415(15) 0.0312(7) Uani 1 1 d . . .
O9 O 0.7897(3) 0.8733(2) -0.06018(15) 0.0283(7) Uani 1 1 d . . .
H9A H 0.7420 0.8391 -0.0672 0.042 Uiso 1 1 calc R . .
O10 O 0.7091(4) 0.9569(3) 0.04489(18) 0.0476(11) Uani 1 1 d . . .
H10 H 0.6778 0.9471 0.0117 0.071 Uiso 1 1 calc R . .
O11 O 0.6436(3) 0.3515(2) -0.04537(15) 0.0270(7) Uani 1 1 d . . .
H11A H 0.6449 0.2939 -0.0534 0.040 Uiso 1 1 calc R . .
O12 O 0.8013(3) 0.4778(3) -0.0377(2) 0.0390(9) Uani 1 1 d . . .
H12A H 0.7490 0.5048 -0.0446 0.059 Uiso 1 1 calc R . .
O13 O 0.9703(2) 0.7592(2) 0.08688(14) 0.0222(6) Uani 1 1 d . . .
O14 O 1.1528(2) 0.7480(2) 0.09930(17) 0.0302(8) Uani 1 1 d . . .
H14C H 1.1476 0.8002 0.0784 0.036 Uiso 1 1 d R . .
O15 O 0.9683(2) 0.3507(3) 0.08143(15) 0.0274(7) Uani 1 1 d . . .
O16 O 1.1516(2) 0.3247(2) 0.08938(16) 0.0269(7) Uani 1 1 d . . .
O17 O 0.1346(3) 0.9156(3) 0.0331(3) 0.0774(19) Uani 1 1 d . . .
H17C H 0.1757 0.8899 0.0076 0.093 Uiso 1 1 d R . .
H17B H 0.0898 0.9558 0.0447 0.093 Uiso 1 1 d R . .
O18 O -0.0171(7) 0.5334(7) 0.9222(5) 0.059(2) Uani 0.50 1 d P . .
H18E H -0.0171 0.5877 0.9035 0.071 Uiso 0.50 1 d PR . .
H18F H 0.0407 0.5225 0.9354 0.071 Uiso 0.50 1 d PR . .
O19 O 0.8608(4) 0.0759(3) 0.9623(2) 0.0639(15) Uani 1 1 d . . .
H19D H 0.8235 0.0354 0.9806 0.077 Uiso 1 1 d R . .
H19B H 0.8466 0.0791 0.9224 0.077 Uiso 1 1 d R . .
O21 O 1.0871(3) 0.4881(2) 0.06642(15) 0.0279(7) Uani 1 1 d . . .
H21E H 1.0673 0.5362 0.0983 0.052(19) Uiso 1 1 d R . .
O22 O 1.0391(2) 0.7859(2) 0.19247(14) 0.0226(6) Uani 1 1 d . . .
O24 O 0.4788(4) 0.4519(4) 0.9315(3) 0.0719(15) Uani 1 1 d U . .
H24C H 0.5316 0.4213 0.9385 0.086 Uiso 1 1 d R . .
H24D H 0.4417 0.4449 0.9641 0.086 Uiso 1 1 d 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
Co1 O2 2.065(3) . ?
Co1 O3 2.107(3) . ?
Co1 O4 2.132(3) . ?
Co1 N1 2.140(3) . ?
Co1 N2 2.147(3) . ?
Co1 O1 2.164(3) . ?
P1 O3 1.490(3) . ?
P1 O16 1.500(3) . ?
P1 O21 1.580(3) . ?
P1 O15 1.604(3) . ?
P2 O22 1.495(3) . ?
P2 O14 1.512(3) . ?
P2 O4 1.523(3) . ?
P2 O13 1.602(3) . ?
C1 N1 1.338(5) . ?
C1 C2 1.386(6) . ?
C2 C3 1.412(6) . ?
C3 C4 1.404(6) . ?
C3 C6 1.459(5) . ?
C4 C5 1.378(6) . ?
C5 N1 1.349(5) . ?
C6 C7 1.317(7) . ?
C7 C10 1.467(5) 1_655 ?
C8 N2 1.353(6) . ?
C8 C9 1.383(5) . ?
C9 C10 1.389(6) . ?
C10 C11 1.403(6) . ?
C10 C7 1.467(5) 1_455 ?
C11 C12 1.381(6) . ?
C12 N2 1.342(5) . ?
C13 O13 1.436(5) . ?
C13 C14 1.506(6) . ?
C14 O5 1.443(5) . ?
C14 C15 1.512(6) . ?
C15 O9 1.420(5) . ?
C15 C16 1.531(6) . ?
C16 O10 1.401(6) . ?
C16 C17 1.530(7) . ?
C17 O5 1.420(5) . ?
C17 N3 1.460(6) . ?
C18 O15 1.433(5) . ?
C18 C19 1.516(6) . ?
C19 O6 1.443(5) . ?
C19 C20 1.513(6) . ?
C20 O12 1.405(5) . ?
C20 C21 1.542(6) . ?
C21 O11 1.405(5) . ?
C21 C22 1.530(6) . ?
C22 O6 1.415(5) . ?
C22 N5 1.490(6) . ?
C23 O7 1.224(6) . ?
C23 N3 1.370(6) . ?
C23 N4 1.386(6) . ?
C24 N7 1.295(6) . ?
C24 N4 1.360(5) . ?
C24 C25 1.435(6) . ?
C25 C26 1.324(6) . ?
C26 N3 1.379(5) . ?
C27 O8 1.236(5) . ?
C27 N6 1.362(6) . ?
C27 N5 1.392(5) . ?
C28 N8 1.334(6) . ?
C28 N6 1.345(5) . ?
C28 C29 1.431(6) . ?
C29 C30 1.334(6) . ?
C30 N5 1.369(5) . ?

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
O2 Co1 O3 91.52(11) . . ?
O2 Co1 O4 177.71(12) . . ?
O3 Co1 O4 87.04(11) . . ?
O2 Co1 N1 86.63(12) . . ?
O3 Co1 N1 91.70(12) . . ?
O4 Co1 N1 91.64(12) . . ?
O2 Co1 N2 90.95(13) . . ?
O3 Co1 N2 94.24(13) . . ?
O4 Co1 N2 90.92(13) . . ?
N1 Co1 N2 173.65(14) . . ?
O2 Co1 O1 89.19(12) . . ?
O3 Co1 O1 178.59(13) . . ?
O4 Co1 O1 92.29(12) . . ?
N1 Co1 O1 89.56(13) . . ?
N2 Co1 O1 84.54(13) . . ?
O3 P1 O16 118.03(18) . . ?
O3 P1 O21 110.71(17) . . ?
O16 P1 O21 107.76(19) . . ?
O3 P1 O15 104.71(17) . . ?
O16 P1 O15 109.60(19) . . ?
O21 P1 O15 105.31(19) . . ?
O22 P2 O14 114.8(2) . . ?
O22 P2 O4 112.05(17) . . ?
O14 P2 O4 111.72(18) . . ?
O22 P2 O13 102.09(17) . . ?
O14 P2 O13 107.57(18) . . ?
O4 P2 O13 107.81(17) . . ?
N1 C1 C2 124.1(4) . . ?
C1 C2 C3 119.3(4) . . ?
C4 C3 C2 116.1(4) . . ?
C4 C3 C6 123.3(4) . . ?
C2 C3 C6 120.6(4) . . ?
C5 C4 C3 120.3(4) . . ?
N1 C5 C4 123.4(4) . . ?
C7 C6 C3 123.9(4) . . ?
C6 C7 C10 126.6(5) . 1_655 ?
N2 C8 C9 122.8(4) . . ?
C8 C9 C10 120.3(4) . . ?
C9 C10 C11 116.9(4) . . ?
C9 C10 C7 119.2(4) . 1_455 ?
C11 C10 C7 124.0(4) . 1_455 ?
C12 C11 C10 119.5(4) . . ?
N2 C12 C11 123.6(4) . . ?
O13 C13 C14 107.6(3) . . ?
O5 C14 C13 107.2(3) . . ?
O5 C14 C15 108.2(3) . . ?
C13 C14 C15 114.6(4) . . ?
O9 C15 C14 114.7(4) . . ?
O9 C15 C16 111.2(4) . . ?
C14 C15 C16 104.3(4) . . ?
O10 C16 C15 115.5(4) . . ?
O10 C16 C17 113.2(4) . . ?
C15 C16 C17 103.6(4) . . ?
O5 C17 N3 107.4(4) . . ?
O5 C17 C16 106.1(4) . . ?
N3 C17 C16 112.4(4) . . ?
O15 C18 C19 109.4(4) . . ?
O6 C19 C20 104.7(3) . . ?
O6 C19 C18 109.7(4) . . ?
C20 C19 C18 117.3(4) . . ?
O12 C20 C19 112.3(4) . . ?
O12 C20 C21 114.2(4) . . ?
C19 C20 C21 101.2(3) . . ?
O11 C21 C22 112.3(4) . . ?
O11 C21 C20 112.0(4) . . ?
C22 C21 C20 100.7(3) . . ?
O6 C22 N5 108.5(3) . . ?
O6 C22 C21 106.9(3) . . ?
N5 C22 C21 112.8(4) . . ?
O7 C23 N3 122.1(4) . . ?
O7 C23 N4 121.0(4) . . ?
N3 C23 N4 116.9(4) . . ?
N7 C24 N4 119.5(4) . . ?
N7 C24 C25 122.0(4) . . ?
N4 C24 C25 118.5(4) . . ?
C26 C25 C24 118.3(4) . . ?
C25 C26 N3 122.2(4) . . ?
O8 C27 N6 122.5(4) . . ?
O8 C27 N5 118.9(4) . . ?
N6 C27 N5 118.5(4) . . ?
N8 C28 N6 118.9(4) . . ?
N8 C28 C29 120.3(4) . . ?
N6 C28 C29 120.8(4) . . ?
C30 C29 C28 117.6(4) . . ?
C29 C30 N5 121.7(4) . . ?
C1 N1 C5 116.7(4) . . ?
C1 N1 Co1 123.0(3) . . ?
C5 N1 Co1 120.1(3) . . ?
C12 N2 C8 117.0(3) . . ?
C12 N2 Co1 121.6(3) . . ?
C8 N2 Co1 121.4(3) . . ?
C23 N3 C26 121.2(4) . . ?
C23 N3 C17 120.6(4) . . ?
C26 N3 C17 118.1(4) . . ?
C24 N4 C23 122.7(4) . . ?
C30 N5 C27 120.5(4) . . ?
C30 N5 C22 122.4(4) . . ?
C27 N5 C22 117.1(3) . . ?
C28 N6 C27 120.8(4) . . ?
P1 O3 Co1 137.27(18) . . ?
P2 O4 Co1 132.65(17) . . ?
C17 O5 C14 109.8(3) . . ?
C22 O6 C19 110.1(3) . . ?
C13 O13 P2 122.5(3) . . ?
C18 O15 P1 120.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        29.14
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.594
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.148
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1044287'
_audit_update_record             
;
2015-08-29 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H36 Mn N5 O15 P'
_chemical_formula_weight         684.46

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'
P P 0.1023 0.0942 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   9.2640(19)
_cell_length_b                   12.020(2)
_cell_length_c                   13.833(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.95(3)
_cell_angle_gamma                90.00
_cell_volume                     1473.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    153.15(2)
_cell_measurement_reflns_used    5593
_cell_measurement_theta_min      2.3641
_cell_measurement_theta_max      29.1256

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.4330
_exptl_crystal_size_mid          0.1180
_exptl_crystal_size_min          0.0550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             714
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8511
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153.15(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  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13197
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         29.14
_reflns_number_total             7588
_reflns_number_gt                6526
_reflns_threshold_expression     >2sigma(I)


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

_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. 
;

_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)+(0.0240P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(12)
_refine_ls_number_reflns         7588
_refine_ls_number_parameters     390
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_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 0.17538(4) 0.65238(3) 0.46105(2) 0.01400(8) Uani 1 1 d . . .
P2 P 0.69835(7) 0.53902(5) 0.59056(4) 0.01386(12) Uani 1 1 d . . .
C1 C 0.4596(3) 1.0039(2) 0.74731(18) 0.0206(5) Uani 1 1 d . . .
C2 C 0.5514(3) 0.9214(2) 0.90533(18) 0.0180(5) Uani 1 1 d . . .
C3 C 0.6029(3) 0.8386(2) 0.76173(18) 0.0202(5) Uani 1 1 d . . .
H3 H 0.6466 0.7820 0.7341 0.024 Uiso 1 1 calc R . .
C4 C 0.5226(3) 0.9182(2) 0.70145(18) 0.0210(5) Uani 1 1 d . . .
H4 H 0.5087 0.9173 0.6321 0.025 Uiso 1 1 calc R . .
C5 C 0.7210(3) 0.7606(2) 0.93408(18) 0.0171(5) Uani 1 1 d . . .
H5 H 0.7776 0.8010 0.9948 0.021 Uiso 1 1 calc R . .
C6 C 0.6352(2) 0.6654(2) 0.96510(16) 0.0176(5) Uani 1 1 d . . .
H6 H 0.5299 0.6853 0.9577 0.021 Uiso 1 1 calc R . .
C7 C 0.6476(3) 0.5766(2) 0.88901(18) 0.0158(5) Uani 1 1 d . . .
H7 H 0.5727 0.5915 0.8239 0.019 Uiso 1 1 calc R . .
C8 C 0.8049(3) 0.5967(2) 0.87949(18) 0.0173(5) Uani 1 1 d . . .
H8 H 0.8783 0.5627 0.9378 0.021 Uiso 1 1 calc R . .
C9 C 0.8346(3) 0.5543(2) 0.78509(17) 0.0177(5) Uani 1 1 d . . .
H9A H 0.9367 0.5733 0.7859 0.021 Uiso 1 1 calc R . .
H9B H 0.8252 0.4739 0.7823 0.021 Uiso 1 1 calc R . .
C10 C 0.1833(3) 0.7715(2) 0.66862(19) 0.0231(6) Uani 1 1 d . . .
H10 H 0.1696 0.8348 0.6283 0.028 Uiso 1 1 calc R . .
C11 C 0.1926(3) 0.7836(2) 0.77014(19) 0.0227(6) Uani 1 1 d . . .
H11 H 0.1851 0.8538 0.7965 0.027 Uiso 1 1 calc R . .
C12 C 0.2129(3) 0.6910(2) 0.83168(17) 0.0190(5) Uani 1 1 d . . .
C13 C 0.2300(3) 0.5896(2) 0.78845(18) 0.0216(6) Uani 1 1 d . . .
H13 H 0.2495 0.5256 0.8279 0.026 Uiso 1 1 calc R . .
C14 C 0.2181(3) 0.5837(2) 0.68706(18) 0.0210(5) Uani 1 1 d . . .
H14 H 0.2277 0.5146 0.6594 0.025 Uiso 1 1 calc R . .
C15 C 0.2089(3) 0.7015(2) 0.93679(18) 0.0217(5) Uani 1 1 d . . .
H15 H 0.2255 0.7716 0.9666 0.026 Uiso 1 1 calc R . .
C16 C 0.1831(3) 0.6174(2) 0.99199(17) 0.0195(5) Uani 1 1 d . . .
H16 H 0.1725 0.5471 0.9627 0.023 Uiso 1 1 calc R . .
C17 C 0.1698(3) 0.6255(2) 1.09498(17) 0.0181(5) Uani 1 1 d . . .
C18 C 0.2064(3) 0.7219(2) 1.15193(19) 0.0272(6) Uani 1 1 d . . .
H18 H 0.2383 0.7850 1.1250 0.033 Uiso 1 1 calc R . .
C19 C 0.1144(3) 0.5435(2) 1.23842(18) 0.0204(5) Uani 1 1 d . . .
H19 H 0.0824 0.4819 1.2674 0.024 Uiso 1 1 calc R . .
C20 C 0.1209(3) 0.5353(2) 1.14015(18) 0.0209(5) Uani 1 1 d . . .
H20 H 0.0927 0.4695 1.1042 0.025 Uiso 1 1 calc R . .
C21 C 0.1947(3) 0.7231(2) 1.2491(2) 0.0272(6) Uani 1 1 d . . .
H21 H 0.2182 0.7888 1.2859 0.033 Uiso 1 1 calc R . .
N1 N 0.4709(2) 1.00251(17) 0.84661(15) 0.0209(5) Uani 1 1 d . . .
N2 N 0.6209(2) 0.84006(16) 0.86320(15) 0.0168(4) Uani 1 1 d . . .
N3 N 0.1932(2) 0.67308(17) 0.62634(14) 0.0186(5) Uani 1 1 d . . .
N4 N 0.1519(2) 0.63581(17) 0.29370(14) 0.0189(4) Uani 1 1 d . . .
N20 N 0.3873(3) 1.08865(19) 0.69204(16) 0.0328(6) Uani 1 1 d . . .
H20A H 0.3493 1.1405 0.7199 0.039 Uiso 1 1 calc R . .
H20B H 0.3785 1.0915 0.6285 0.039 Uiso 1 1 calc R . .
O2 O 0.5692(2) 0.91570(15) 0.99820(12) 0.0238(4) Uani 1 1 d . . .
O3 O 0.82305(19) 0.71581(15) 0.88717(13) 0.0182(4) Uani 1 1 d . . .
O4 O 0.72975(19) 0.60211(13) 0.69790(12) 0.0178(4) Uani 1 1 d . . .
O5 O 0.63231(17) 0.62965(13) 0.51424(11) 0.0164(4) Uani 1 1 d . . .
O6 O 0.58673(18) 0.44587(13) 0.59002(12) 0.0181(4) Uani 1 1 d . . .
O7 O 0.84757(18) 0.49608(14) 0.58251(12) 0.0182(4) Uani 1 1 d . . .
O8 O 0.37858(18) 0.74687(14) 0.48714(13) 0.0204(4) Uani 1 1 d . . .
H8C H 0.3901 0.8099 0.4626 0.025 Uiso 1 1 d R . .
H8D H 0.4593 0.7097 0.4955 0.025 Uiso 1 1 d R . .
O9 O 0.29818(18) 0.50055(13) 0.48812(12) 0.0211(4) Uani 1 1 d . . .
H9C H 0.3897 0.4870 0.5201 0.025 Uiso 1 1 d R . .
H9D H 0.2513 0.4390 0.4753 0.025 Uiso 1 1 d R . .
O10 O -0.03835(19) 0.55931(15) 0.43705(13) 0.0230(4) Uani 1 1 d . . .
H10C H -0.1226 0.5716 0.3933 0.028 Uiso 1 1 d R . .
H10D H -0.0559 0.5373 0.4909 0.028 Uiso 1 1 d R . .
O11 O 0.03297(18) 0.80136(13) 0.41794(12) 0.0189(4) Uani 1 1 d . . .
H11D H -0.0392 0.7931 0.3640 0.023 Uiso 1 1 d R . .
H11C H 0.0719 0.8654 0.4183 0.023 Uiso 1 1 d R . .
O12 O 0.71381(18) 0.63575(16) 1.06660(11) 0.0223(4) Uani 1 1 d . . .
H12 H 0.6586 0.5981 1.0904 0.034 Uiso 1 1 calc R . .
O13 O 0.6368(2) 0.46413(14) 0.91611(14) 0.0242(4) Uani 1 1 d . . .
H13A H 0.5781 0.4591 0.9503 0.036 Uiso 1 1 calc R . .
O14 O 0.8329(2) 0.80591(16) 0.54639(16) 0.0332(5) Uani 1 1 d . . .
H14C H 0.8890 0.8017 0.5076 0.040 Uiso 1 1 d R . .
H14D H 0.7731 0.7506 0.5346 0.040 Uiso 1 1 d R . .
O15 O 0.8029(2) 0.77797(18) 0.24217(15) 0.0459(6) Uani 1 1 d . . .
H15B H 0.7241 0.8127 0.2437 0.055 Uiso 1 1 d R . .
H15D H 0.7903 0.7487 0.1844 0.055 Uiso 1 1 d R . .
O16 O 0.5415(2) 0.86214(16) 0.26300(14) 0.0307(5) Uani 1 1 d . . .
H16C H 0.5059 0.8854 0.3094 0.037 Uiso 1 1 d R . .
H16D H 0.4906 0.8910 0.2074 0.037 Uiso 1 1 d 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
Mn1 O9 2.1252(17) . ?
Mn1 O8 2.1372(17) . ?
Mn1 O11 2.2011(17) . ?
Mn1 O10 2.2133(17) . ?
Mn1 N3 2.2578(19) . ?
Mn1 N4 2.2699(19) . ?
P2 O7 1.5098(17) . ?
P2 O5 1.5163(16) . ?
P2 O6 1.5227(17) . ?
P2 O4 1.6164(16) . ?
C1 N20 1.332(3) . ?
C1 N1 1.347(3) . ?
C1 C4 1.421(3) . ?
C2 O2 1.249(3) . ?
C2 N1 1.346(3) . ?
C2 N2 1.389(3) . ?
C3 C4 1.342(3) . ?
C3 N2 1.365(3) . ?
C5 O3 1.401(3) . ?
C5 N2 1.484(3) . ?
C5 C6 1.525(3) . ?
C6 O12 1.426(3) . ?
C6 C7 1.527(3) . ?
C7 O13 1.415(3) . ?
C7 C8 1.520(3) . ?
C8 O3 1.442(3) . ?
C8 C9 1.500(3) . ?
C9 O4 1.430(3) . ?
C10 N3 1.335(3) . ?
C10 C11 1.390(3) . ?
C11 C12 1.380(3) . ?
C12 C13 1.387(3) . ?
C12 C15 1.471(3) . ?
C13 C14 1.376(3) . ?
C14 N3 1.341(3) . ?
C15 C16 1.331(3) . ?
C16 C17 1.469(3) . ?
C17 C18 1.387(4) . ?
C17 C20 1.392(3) . ?
C18 C21 1.380(3) . ?
C19 N4 1.335(3) 1_556 ?
C19 C20 1.382(3) . ?
C21 N4 1.334(3) 1_556 ?
N4 C19 1.335(3) 1_554 ?
N4 C21 1.334(3) 1_554 ?

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
O9 Mn1 O8 91.53(7) . . ?
O9 Mn1 O11 173.83(7) . . ?
O8 Mn1 O11 92.42(6) . . ?
O9 Mn1 O10 90.11(7) . . ?
O8 Mn1 O10 177.87(7) . . ?
O11 Mn1 O10 86.06(7) . . ?
O9 Mn1 N3 92.23(7) . . ?
O8 Mn1 N3 88.26(7) . . ?
O11 Mn1 N3 92.62(7) . . ?
O10 Mn1 N3 90.32(7) . . ?
O9 Mn1 N4 89.52(7) . . ?
O8 Mn1 N4 92.11(7) . . ?
O11 Mn1 N4 85.61(7) . . ?
O10 Mn1 N4 89.26(7) . . ?
N3 Mn1 N4 178.20(8) . . ?
O7 P2 O5 112.74(9) . . ?
O7 P2 O6 112.54(10) . . ?
O5 P2 O6 112.91(9) . . ?
O7 P2 O4 107.74(10) . . ?
O5 P2 O4 103.33(9) . . ?
O6 P2 O4 106.83(9) . . ?
N20 C1 N1 118.1(2) . . ?
N20 C1 C4 120.1(2) . . ?
N1 C1 C4 121.8(2) . . ?
O2 C2 N1 123.0(2) . . ?
O2 C2 N2 117.0(2) . . ?
N1 C2 N2 120.0(2) . . ?
C4 C3 N2 120.6(2) . . ?
C3 C4 C1 117.7(2) . . ?
O3 C5 N2 108.51(18) . . ?
O3 C5 C6 108.6(2) . . ?
N2 C5 C6 113.11(19) . . ?
O12 C6 C7 112.6(2) . . ?
O12 C6 C5 107.83(18) . . ?
C7 C6 C5 100.39(18) . . ?
O13 C7 C8 108.6(2) . . ?
O13 C7 C6 117.38(19) . . ?
C8 C7 C6 102.48(19) . . ?
O3 C8 C9 110.8(2) . . ?
O3 C8 C7 104.2(2) . . ?
C9 C8 C7 116.5(2) . . ?
O4 C9 C8 110.22(19) . . ?
N3 C10 C11 122.9(2) . . ?
C12 C11 C10 119.7(2) . . ?
C11 C12 C13 117.1(2) . . ?
C11 C12 C15 120.1(2) . . ?
C13 C12 C15 122.7(2) . . ?
C14 C13 C12 119.9(2) . . ?
N3 C14 C13 123.0(2) . . ?
C16 C15 C12 124.2(2) . . ?
C15 C16 C17 125.9(2) . . ?
C18 C17 C20 117.0(2) . . ?
C18 C17 C16 122.1(2) . . ?
C20 C17 C16 120.9(2) . . ?
C21 C18 C17 119.1(2) . . ?
N4 C19 C20 123.0(2) 1_556 . ?
C19 C20 C17 120.0(2) . . ?
N4 C21 C18 124.1(3) 1_556 . ?
C2 N1 C1 119.3(2) . . ?
C3 N2 C2 120.5(2) . . ?
C3 N2 C5 122.5(2) . . ?
C2 N2 C5 116.91(19) . . ?
C10 N3 C14 117.2(2) . . ?
C10 N3 Mn1 123.19(16) . . ?
C14 N3 Mn1 119.63(17) . . ?
C19 N4 C21 116.8(2) 1_554 1_554 ?
C19 N4 Mn1 126.06(16) 1_554 . ?
C21 N4 Mn1 116.70(17) 1_554 . ?
C5 O3 C8 109.64(19) . . ?
C9 O4 P2 118.83(14) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        29.14
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1044288'
_audit_update_record             
;
2015-08-29 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H94 Mn2 N16 O43 P4'
_chemical_formula_weight         1961.27

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'
P P 0.1023 0.0942 '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           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   13.870(3)
_cell_length_b                   14.057(3)
_cell_length_c                   20.780(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4051.5(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    12697
_cell_measurement_theta_min      2.0669
_cell_measurement_theta_max      29.1324

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.3810
_exptl_crystal_size_mid          0.3670
_exptl_crystal_size_min          0.2450
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8163
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24639
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         28.28
_reflns_number_total             9673
_reflns_number_gt                6877
_reflns_threshold_expression     >2sigma(I)

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

_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. 
;

_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)+(0.0830P)²+0.6614P] 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       ?
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_number_reflns         9673
_refine_ls_number_parameters     575
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1627
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.001

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 0.53620(4) 0.53741(5) 0.23385(3) 0.02401(15) Uani 1 1 d . . .
P1 P 0.56875(8) 0.38987(9) 0.10577(6) 0.0287(3) Uani 1 1 d . . .
P2 P 0.55545(8) 0.72490(9) 0.12977(6) 0.0276(3) Uani 1 1 d . . .
C1 C 0.2793(4) 0.7877(4) 0.1862(2) 0.0369(12) Uani 1 1 d . . .
H1 H 0.3406 0.7865 0.1681 0.044 Uiso 1 1 calc R . .
C2 C 0.2703(3) 0.7914(4) 0.2501(2) 0.0338(12) Uani 1 1 d . . .
H2 H 0.3245 0.7927 0.2765 0.041 Uiso 1 1 calc R . .
C3 C 0.1754(4) 0.7933(4) 0.2773(2) 0.0337(11) Uani 1 1 d . . .
C4 C 0.1091(4) 0.7818(5) 0.1711(3) 0.0437(14) Uani 1 1 d . . .
C5 C 0.1021(4) 0.2863(4) 0.1519(2) 0.0360(12) Uani 1 1 d . . .
C6 C 0.1715(4) 0.2960(4) 0.2554(2) 0.0344(12) Uani 1 1 d . . .
C7 C 0.2657(3) 0.3021(4) 0.2292(2) 0.0328(11) Uani 1 1 d . . .
H7 H 0.3192 0.3099 0.2557 0.039 Uiso 1 1 calc R . .
C8 C 0.2751(3) 0.2962(4) 0.1650(2) 0.0350(12) Uani 1 1 d . . .
H8 H 0.3362 0.2985 0.1466 0.042 Uiso 1 1 calc R . .
C9 C 0.7393(3) 0.5525(4) 0.3074(2) 0.0350(12) Uani 1 1 d . . .
H9 H 0.7001 0.5573 0.3436 0.042 Uiso 1 1 calc R . .
C10 C 0.8385(3) 0.5485(4) 0.3164(3) 0.0346(11) Uani 1 1 d . . .
H10 H 0.8644 0.5466 0.3577 0.042 Uiso 1 1 calc R . .
C11 C 0.8983(3) 0.5475(4) 0.2628(3) 0.0336(11) Uani 1 1 d . . .
C12 C 0.8539(4) 0.5462(5) 0.2029(2) 0.0426(14) Uani 1 1 d . . .
H12 H 0.8911 0.5438 0.1657 0.051 Uiso 1 1 calc R . .
C13 C 0.7561(3) 0.5486(4) 0.1986(2) 0.0352(12) Uani 1 1 d . . .
H13 H 0.7284 0.5494 0.1579 0.042 Uiso 1 1 calc R . .
C14 C 0.3198(4) 0.5373(4) 0.2866(2) 0.0401(12) Uani 1 1 d . . .
H14 H 0.3516 0.5331 0.3259 0.048 Uiso 1 1 calc R . .
C15 C 0.2206(4) 0.5410(5) 0.2862(3) 0.0422(13) Uani 1 1 d . . .
H15 H 0.1867 0.5411 0.3248 0.051 Uiso 1 1 calc R . .
C16 C 0.1712(3) 0.5446(4) 0.2279(3) 0.0340(11) Uani 1 1 d . . .
C17 C 0.2257(3) 0.5471(4) 0.1723(3) 0.0373(12) Uani 1 1 d . . .
H17 H 0.1957 0.5501 0.1323 0.045 Uiso 1 1 calc R . .
C18 C 0.3251(3) 0.5451(4) 0.1765(2) 0.0345(11) Uani 1 1 d . . .
H18 H 0.3604 0.5477 0.1385 0.041 Uiso 1 1 calc R . .
C19 C 0.0658(3) 0.5451(4) 0.2232(3) 0.0416(13) Uani 1 1 d . . .
H19 H 0.0399 0.5451 0.1819 0.050 Uiso 1 1 calc R . .
C21 C 0.4397(4) 0.7045(4) 0.0283(2) 0.0413(13) Uani 1 1 d . . .
H21A H 0.4390 0.6368 0.0372 0.050 Uiso 1 1 calc R . .
H21B H 0.4854 0.7165 -0.0061 0.050 Uiso 1 1 calc R . .
C22 C 0.3406(4) 0.7377(4) 0.0089(2) 0.0365(12) Uani 1 1 d . . .
H22 H 0.3216 0.7048 -0.0307 0.044 Uiso 1 1 calc R . .
C24 C 0.3308(4) 0.8432(4) -0.0012(2) 0.0361(12) Uani 1 1 d . . .
H24 H 0.3951 0.8719 0.0015 0.043 Uiso 1 1 calc R . .
C27 C 0.1842(3) 0.3684(4) 0.0191(2) 0.0321(11) Uani 1 1 d . . .
H27 H 0.1439 0.4108 0.0451 0.039 Uiso 1 1 calc R . .
C28 C 0.2040(3) 0.2750(4) 0.0549(2) 0.0314(11) Uani 1 1 d . . .
H28 H 0.1588 0.2260 0.0403 0.038 Uiso 1 1 calc R . .
C30 C 0.3464(4) 0.3205(4) 0.0014(2) 0.0343(12) Uani 1 1 d . . .
H30 H 0.3386 0.3028 -0.0439 0.041 Uiso 1 1 calc R . .
C32 C 0.2157(4) 0.7889(4) 0.0765(2) 0.0401(13) Uani 1 1 d . . .
H32 H 0.1540 0.7852 0.0536 0.048 Uiso 1 1 calc R . .
C33 C 0.2713(5) 0.8778(4) 0.0562(2) 0.0447(14) Uani 1 1 d . . .
H33 H 0.3162 0.8937 0.0910 0.054 Uiso 1 1 calc R . .
C34 C 0.0034(3) 0.5456(4) 0.2715(3) 0.0427(13) Uani 1 1 d . . .
H34 H 0.0275 0.5448 0.3132 0.051 Uiso 1 1 calc R . .
C36 C 0.2880(4) 0.4084(4) 0.0127(2) 0.0352(12) Uani 1 1 d . . .
H36 H 0.3072 0.4368 0.0538 0.042 Uiso 1 1 calc R . .
C37 C 0.4535(4) 0.3216(4) 0.0158(2) 0.0403(13) Uani 1 1 d . . .
H37A H 0.4805 0.2588 0.0090 0.048 Uiso 1 1 calc R . .
H37B H 0.4860 0.3658 -0.0127 0.048 Uiso 1 1 calc R . .
N1 N 0.2004(3) 0.7856(4) 0.14664(18) 0.0363(10) Uani 1 1 d . . .
N2 N 0.0993(3) 0.7884(3) 0.2371(2) 0.0346(9) Uani 1 1 d . . .
N3 N 0.1610(3) 0.7999(4) 0.3392(2) 0.0416(11) Uani 1 1 d . . .
H3A H 0.1032 0.8011 0.3541 0.050 Uiso 1 1 calc R . .
H3B H 0.2093 0.8031 0.3650 0.050 Uiso 1 1 calc R . .
N4 N 0.1959(3) 0.2868(3) 0.12637(18) 0.0311(9) Uani 1 1 d . . .
N5 N 0.0930(3) 0.2920(3) 0.21783(19) 0.0344(10) Uani 1 1 d . . .
N6 N 0.1594(3) 0.2964(4) 0.3192(2) 0.0466(12) Uani 1 1 d . . .
H6A H 0.1022 0.2942 0.3352 0.056 Uiso 1 1 calc R . .
H6B H 0.2087 0.2990 0.3442 0.056 Uiso 1 1 calc R . .
N7 N 0.6971(3) 0.5499(3) 0.25007(18) 0.0296(9) Uani 1 1 d . . .
N8 N 0.3730(3) 0.5397(3) 0.2316(2) 0.0332(9) Uani 1 1 d . . .
O1 O 0.0368(3) 0.7774(4) 0.13621(18) 0.0706(15) Uani 1 1 d . . .
O3 O 0.5334(2) 0.4563(2) 0.32181(15) 0.0367(8) Uani 1 1 d . . .
H3E H 0.5081 0.4012 0.3221 0.044 Uiso 1 1 d R . .
H3F H 0.5278 0.4804 0.3592 0.044 Uiso 1 1 d R . .
O4 O 0.5190(3) 0.6727(3) 0.29369(17) 0.0447(10) Uani 1 1 d D . .
H4D H 0.5253 0.7096 0.2601 0.054 Uiso 1 1 d RD . .
H4C H 0.5194 0.6425 0.3295 0.054 Uiso 1 1 d RD . .
O5 O 0.5451(2) 0.6194(2) 0.14396(14) 0.0287(7) Uani 1 1 d . . .
O6 O 0.5523(2) 0.4124(2) 0.17556(15) 0.0331(8) Uani 1 1 d . . .
O7 O 0.5858(3) 0.4839(3) 0.06608(17) 0.0441(10) Uani 1 1 d . . .
H7C H 0.5804 0.5300 0.0899 0.12(4) Uiso 1 1 calc R . .
O8 O 0.6472(3) 0.3210(3) 0.08951(19) 0.0448(10) Uani 1 1 d . . .
O9 O 0.4670(2) 0.3501(3) 0.08164(16) 0.0407(9) Uani 1 1 d . . .
O10 O 0.6477(3) 0.7451(3) 0.0940(2) 0.0599(13) Uani 1 1 d . . .
H10D H 0.6606 0.8018 0.0968 0.072 Uiso 1 1 calc R . .
O11 O 0.5404(3) 0.7857(2) 0.18852(16) 0.0407(8) Uani 1 1 d . . .
O12 O 0.4666(3) 0.7562(2) 0.08476(16) 0.0382(8) Uani 1 1 d . . .
O13 O 0.2752(3) 0.7102(3) 0.06023(17) 0.0439(9) Uani 1 1 d . . .
O14 O 0.2132(4) 0.9579(4) 0.0448(2) 0.0778(16) Uani 1 1 d . . .
H14A H 0.1788 0.9482 0.0134 0.117 Uiso 1 1 calc R . .
O15 O 0.2993(3) 0.4756(3) -0.0359(2) 0.0622(12) Uani 1 1 d . . .
H15A H 0.3563 0.4907 -0.0385 0.093 Uiso 1 1 calc R . .
O16 O 0.2881(3) 0.8705(3) -0.06115(16) 0.0438(10) Uani 1 1 d . . .
H16 H 0.2331 0.8494 -0.0632 0.066 Uiso 1 1 calc R . .
O17 O 0.2994(2) 0.2470(2) 0.04035(17) 0.0352(8) Uani 1 1 d . . .
O18 O 0.1422(3) 0.3531(3) -0.04238(17) 0.0425(9) Uani 1 1 d . . .
H18A H 0.1474 0.2968 -0.0522 0.064 Uiso 1 1 calc R . .
O19 O 0.0326(2) 0.2808(3) 0.11630(17) 0.0495(10) Uani 1 1 d . . .
O20 O 0.3484(5) 0.0748(4) 0.9618(3) 0.105(2) Uani 1 1 d . . .
H20C H 0.2983 0.1057 0.9511 0.125 Uiso 1 1 d R . .
H20D H 0.3492 0.0227 0.9409 0.125 Uiso 1 1 d R . .
O22 O 0.6377(4) 0.9139(4) 0.0312(4) 0.112(2) Uani 1 1 d U . .
H22C H 0.6984 0.9223 0.0314 0.135 Uiso 1 1 d R . .
H22D H 0.6114 0.9684 0.0340 0.135 Uiso 1 1 d R . .
O23 O 0.9776(4) 0.4476(4) 0.9340(2) 0.101(2) Uani 1 1 d . . .
H23D H 0.9380 0.4403 0.9649 0.121 Uiso 1 1 d R . .
H23B H 1.0013 0.3940 0.9236 0.121 Uiso 1 1 d R . .
O21 O 0.4789(11) 0.5266(10) 0.9199(6) 0.116(5) Uani 0.50 1 d P . .
H21E H 0.4791 0.5806 0.9016 0.140 Uiso 0.50 1 d PR . .
H21F H 0.5357 0.5157 0.9334 0.140 Uiso 0.50 1 d PR . .


_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 O6 2.146(3) . ?
Mn1 O3 2.154(3) . ?
Mn1 O5 2.198(3) . ?
Mn1 N8 2.264(4) . ?
Mn1 N7 2.264(4) . ?
Mn1 O4 2.284(4) . ?
P1 O8 1.495(4) . ?
P1 O6 1.502(3) . ?
P1 O7 1.575(4) . ?
P1 O9 1.599(4) . ?
P2 O11 1.505(4) . ?
P2 O10 1.507(4) . ?
P2 O5 1.519(3) . ?
P2 O12 1.609(3) . ?
C1 C2 1.336(7) . ?
C1 N1 1.369(6) . ?
C2 C3 1.432(7) . ?
C3 N3 1.305(6) . ?
C3 N2 1.348(6) . ?
C4 O1 1.239(6) . ?
C4 N1 1.366(7) . ?
C4 N2 1.379(7) . ?
C5 O19 1.217(6) . ?
C5 N5 1.378(6) . ?
C5 N4 1.405(6) . ?
C6 N6 1.335(7) . ?
C6 N5 1.341(6) . ?
C6 C7 1.417(7) . ?
C7 C8 1.345(7) . ?
C8 N4 1.366(6) . ?
C9 N7 1.327(6) . ?
C9 C10 1.390(7) . ?
C10 C11 1.389(7) . ?
C11 C12 1.388(7) . ?
C11 C34 1.470(6) 1_655 ?
C12 C13 1.360(7) . ?
C13 N7 1.346(6) . ?
C14 N8 1.360(6) . ?
C14 C15 1.377(7) . ?
C15 C16 1.393(7) . ?
C16 C17 1.382(7) . ?
C16 C19 1.465(6) . ?
C17 C18 1.382(7) . ?
C18 N8 1.326(6) . ?
C19 C34 1.325(7) . ?
C21 O12 1.429(6) . ?
C21 C22 1.507(7) . ?
C22 O13 1.452(6) . ?
C22 C24 1.505(8) . ?
C24 O16 1.431(6) . ?
C24 C33 1.531(7) . ?
C27 O18 1.420(5) . ?
C27 C28 1.533(7) . ?
C27 C36 1.551(7) . ?
C28 O17 1.414(6) . ?
C28 N4 1.498(6) . ?
C30 O17 1.467(6) . ?
C30 C36 1.497(7) . ?
C30 C37 1.515(7) . ?
C32 O13 1.420(6) . ?
C32 N1 1.475(6) . ?
C32 C33 1.527(8) . ?
C33 O14 1.406(7) . ?
C34 C11 1.470(6) 1_455 ?
C36 O15 1.392(6) . ?
C37 O9 1.438(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
O6 Mn1 O3 92.72(13) . . ?
O6 Mn1 O5 86.79(12) . . ?
O3 Mn1 O5 177.82(13) . . ?
O6 Mn1 N8 95.98(15) . . ?
O3 Mn1 N8 90.39(14) . . ?
O5 Mn1 N8 91.78(14) . . ?
O6 Mn1 N7 92.58(14) . . ?
O3 Mn1 N7 86.14(13) . . ?
O5 Mn1 N7 91.75(13) . . ?
N8 Mn1 N7 170.92(15) . . ?
O6 Mn1 O4 178.62(13) . . ?
O3 Mn1 O4 88.66(13) . . ?
O5 Mn1 O4 91.83(13) . . ?
N8 Mn1 O4 83.97(15) . . ?
N7 Mn1 O4 87.55(15) . . ?
O8 P1 O6 117.7(2) . . ?
O8 P1 O7 108.4(2) . . ?
O6 P1 O7 110.6(2) . . ?
O8 P1 O9 110.2(2) . . ?
O6 P1 O9 104.03(19) . . ?
O7 P1 O9 105.2(2) . . ?
O11 P2 O10 114.3(3) . . ?
O11 P2 O5 112.59(19) . . ?
O10 P2 O5 111.1(2) . . ?
O11 P2 O12 102.1(2) . . ?
O10 P2 O12 108.2(2) . . ?
O5 P2 O12 107.89(19) . . ?
C2 C1 N1 121.6(5) . . ?
C1 C2 C3 118.6(4) . . ?
N3 C3 N2 119.7(5) . . ?
N3 C3 C2 122.0(4) . . ?
N2 C3 C2 118.3(4) . . ?
O1 C4 N1 122.3(5) . . ?
O1 C4 N2 120.4(5) . . ?
N1 C4 N2 117.2(4) . . ?
O19 C5 N5 122.4(5) . . ?
O19 C5 N4 120.3(4) . . ?
N5 C5 N4 117.4(4) . . ?
N6 C6 N5 118.4(5) . . ?
N6 C6 C7 119.8(5) . . ?
N5 C6 C7 121.8(5) . . ?
C8 C7 C6 117.8(4) . . ?
C7 C8 N4 120.7(4) . . ?
N7 C9 C10 123.8(5) . . ?
C11 C10 C9 118.9(5) . . ?
C12 C11 C10 117.1(4) . . ?
C12 C11 C34 123.4(5) . 1_655 ?
C10 C11 C34 119.6(5) . 1_655 ?
C13 C12 C11 120.1(5) . . ?
N7 C13 C12 123.6(5) . . ?
N8 C14 C15 122.4(5) . . ?
C14 C15 C16 119.9(5) . . ?
C17 C16 C15 117.3(4) . . ?
C17 C16 C19 119.3(5) . . ?
C15 C16 C19 123.4(5) . . ?
C16 C17 C18 119.5(5) . . ?
N8 C18 C17 123.8(5) . . ?
C34 C19 C16 126.9(5) . . ?
O12 C21 C22 107.5(4) . . ?
O13 C22 C24 108.0(4) . . ?
O13 C22 C21 107.0(4) . . ?
C24 C22 C21 115.2(5) . . ?
O16 C24 C22 115.1(4) . . ?
O16 C24 C33 111.8(4) . . ?
C22 C24 C33 104.6(4) . . ?
O18 C27 C28 112.4(4) . . ?
O18 C27 C36 111.0(4) . . ?
C28 C27 C36 100.7(4) . . ?
O17 C28 N4 108.2(4) . . ?
O17 C28 C27 107.6(4) . . ?
N4 C28 C27 111.9(4) . . ?
O17 C30 C36 104.7(4) . . ?
O17 C30 C37 109.5(4) . . ?
C36 C30 C37 119.5(4) . . ?
O13 C32 N1 107.1(4) . . ?
O13 C32 C33 106.2(4) . . ?
N1 C32 C33 111.8(4) . . ?
O14 C33 C32 114.4(5) . . ?
O14 C33 C24 115.6(4) . . ?
C32 C33 C24 103.1(4) . . ?
C19 C34 C11 123.7(5) . 1_455 ?
O15 C36 C30 112.6(4) . . ?
O15 C36 C27 114.4(4) . . ?
C30 C36 C27 102.5(4) . . ?
O9 C37 C30 108.6(4) . . ?
C4 N1 C1 121.2(4) . . ?
C4 N1 C32 120.2(4) . . ?
C1 N1 C32 118.5(4) . . ?
C3 N2 C4 122.9(4) . . ?
C8 N4 C5 121.5(4) . . ?
C8 N4 C28 122.2(4) . . ?
C5 N4 C28 116.3(4) . . ?
C6 N5 C5 120.5(4) . . ?
C9 N7 C13 116.5(4) . . ?
C9 N7 Mn1 124.7(3) . . ?
C13 N7 Mn1 118.7(3) . . ?
C18 N8 C14 117.0(4) . . ?
C18 N8 Mn1 121.3(3) . . ?
C14 N8 Mn1 121.6(3) . . ?
P2 O5 Mn1 133.02(18) . . ?
P1 O6 Mn1 137.2(2) . . ?
C37 O9 P1 120.7(3) . . ?
C21 O12 P2 122.6(3) . . ?
C32 O13 C22 109.3(4) . . ?
C28 O17 C30 109.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.086
