# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 942679'
_audit_update_record             
;
2013-06-04 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H56 Mn N8 O10 P2'
_chemical_formula_sum            'C36 H56 Mn N8 O10 P2'
_chemical_formula_weight         877.77

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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   29.7719(17)
_cell_length_b                   13.6473(6)
_cell_length_c                   11.1274(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.043(7)
_cell_angle_gamma                90.00
_cell_volume                     4273.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7948
_cell_measurement_theta_min      3.3038
_cell_measurement_theta_max      32.7797

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1852
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_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  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14839
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3753
_reflns_number_gt                2830
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_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)+(0.0973P)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       ?
_refine_ls_number_reflns         3753
_refine_ls_number_parameters     259
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1324
_refine_ls_wR_factor_gt          0.1265
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.960
_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 0.7500 0.7500 0.5000 0.01874(18) Uani 1 2 d S . .
P1 P 0.85783(2) 0.76348(5) 0.70529(7) 0.0235(2) Uani 1 1 d . . .
O1 O 0.82391(6) 0.72663(13) 0.58220(18) 0.0272(4) Uani 1 1 d . . .
O2 O 0.83818(7) 0.78066(14) 0.80992(19) 0.0317(5) Uani 1 1 d . . .
O3 O 0.88048(6) 0.85879(13) 0.66655(18) 0.0291(5) Uani 1 1 d . . .
O4 O 0.90337(6) 0.69498(13) 0.75003(19) 0.0301(5) Uani 1 1 d . . .
O5 O 0.75775(6) 0.75036(12) 0.31109(19) 0.0277(4) Uani 1 1 d D . .
N1 N 0.74204(7) 0.58132(15) 0.4895(2) 0.0238(5) Uani 1 1 d . . .
N2 N 0.74142(8) 0.27435(16) 0.5338(2) 0.0247(5) Uani 1 1 d . . .
N3 N 0.84717(8) 0.73707(16) 0.2468(3) 0.0325(6) Uani 1 1 d . . .
N4 N 0.99458(8) 0.73573(17) 0.2988(2) 0.0334(6) Uani 1 1 d . . .
C1 C 0.90910(9) 0.9344(2) 0.7488(3) 0.0303(7) Uani 1 1 d . . .
C2 C 0.93077(12) 0.9899(2) 0.6635(3) 0.0442(8) Uani 1 1 d . . .
H2A H 0.9059 1.0171 0.5930 0.066 Uiso 1 1 calc R . .
H2B H 0.9497 0.9460 0.6326 0.066 Uiso 1 1 calc R . .
H2C H 0.9504 1.0418 0.7109 0.066 Uiso 1 1 calc R . .
C3 C 0.87642(12) 1.0010(2) 0.7913(4) 0.0461(8) Uani 1 1 d . . .
H3A H 0.8628 0.9651 0.8452 0.069 Uiso 1 1 calc R . .
H3B H 0.8515 1.0245 0.7182 0.069 Uiso 1 1 calc R . .
H3C H 0.8942 1.0556 0.8374 0.069 Uiso 1 1 calc R . .
C4 C 0.94722(11) 0.8904(2) 0.8621(3) 0.0438(8) Uani 1 1 d . . .
H4A H 0.9325 0.8554 0.9141 0.066 Uiso 1 1 calc R . .
H4B H 0.9668 0.9417 0.9111 0.066 Uiso 1 1 calc R . .
H4C H 0.9664 0.8461 0.8327 0.066 Uiso 1 1 calc R . .
C5 C 0.90400(10) 0.58809(19) 0.7603(3) 0.0302(6) Uani 1 1 d . . .
C6 C 0.86278(11) 0.5514(2) 0.8006(4) 0.0433(8) Uani 1 1 d . . .
H6A H 0.8650 0.5789 0.8818 0.065 Uiso 1 1 calc R . .
H6B H 0.8640 0.4812 0.8069 0.065 Uiso 1 1 calc R . .
H6C H 0.8333 0.5709 0.7387 0.065 Uiso 1 1 calc R . .
C7 C 0.95091(11) 0.5661(2) 0.8625(3) 0.0452(8) Uani 1 1 d . . .
H7A H 0.9508 0.5936 0.9418 0.068 Uiso 1 1 calc R . .
H7B H 0.9764 0.5942 0.8391 0.068 Uiso 1 1 calc R . .
H7C H 0.9552 0.4964 0.8714 0.068 Uiso 1 1 calc R . .
C8 C 0.90211(12) 0.5465(2) 0.6341(3) 0.0422(8) Uani 1 1 d . . .
H8A H 0.8720 0.5619 0.5719 0.063 Uiso 1 1 calc R . .
H8B H 0.9059 0.4766 0.6411 0.063 Uiso 1 1 calc R . .
H8C H 0.9272 0.5743 0.6085 0.063 Uiso 1 1 calc R . .
C9 C 0.71815(10) 0.53541(18) 0.5561(3) 0.0281(6) Uani 1 1 d . . .
H9 H 0.7006 0.5733 0.5943 0.034 Uiso 1 1 calc R . .
C10 C 0.71811(10) 0.43529(19) 0.5713(3) 0.0312(7) Uani 1 1 d . . .
H10 H 0.7018 0.4066 0.6206 0.037 Uiso 1 1 calc R . .
C11 C 0.74289(8) 0.37854(18) 0.5115(2) 0.0234(6) Uani 1 1 d . . .
C12 C 0.76670(10) 0.42370(19) 0.4384(3) 0.0287(6) Uani 1 1 d . . .
H12 H 0.7828 0.3870 0.3951 0.034 Uiso 1 1 calc R . .
C13 C 0.76579(10) 0.52471(18) 0.4318(3) 0.0267(6) Uani 1 1 d . . .
H13 H 0.7825 0.5552 0.3848 0.032 Uiso 1 1 calc R . .
C14 C 0.86301(10) 0.73751(19) 0.1470(3) 0.0322(7) Uani 1 1 d . . .
H14 H 0.8404 0.7380 0.0662 0.039 Uiso 1 1 calc R . .
C15 C 0.91029(10) 0.73731(18) 0.1546(3) 0.0287(6) Uani 1 1 d . . .
H15 H 0.9193 0.7381 0.0820 0.034 Uiso 1 1 calc R . .
C16 C 0.94396(10) 0.73584(18) 0.2760(3) 0.0292(6) Uani 1 1 d . . .
C17 C 0.92922(11) 0.7352(2) 0.3811(3) 0.0335(7) Uani 1 1 d . . .
H17 H 0.9513 0.7343 0.4626 0.040 Uiso 1 1 calc R . .
C18 C 0.88047(10) 0.7359(2) 0.3630(3) 0.0349(7) Uani 1 1 d . . .
H18 H 0.8706 0.7355 0.4342 0.042 Uiso 1 1 calc R . .
H1WA H 0.7313 0.7470 0.2620 0.080 Uiso 1 1 d D . .
H1WB H 0.7828 0.7456 0.2795 0.080 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.1136(18) . ?
Mn1 O1 2.1136(18) 7_666 ?
Mn1 O5 2.1882(19) 7_666 ?
Mn1 O5 2.1882(19) . ?
Mn1 N1 2.313(2) . ?
Mn1 N1 2.313(2) 7_666 ?
P1 O2 1.482(2) . ?
P1 O1 1.499(2) . ?
P1 O4 1.5875(19) . ?
P1 O3 1.5883(19) . ?
O3 C1 1.456(3) . ?
O4 C5 1.463(3) . ?
N1 C9 1.339(3) . ?
N1 C13 1.344(3) . ?
N2 N2 1.233(4) 7_656 ?
N2 C11 1.446(3) . ?
N3 C14 1.341(4) . ?
N3 C18 1.349(4) . ?
N4 N4 1.230(5) 2_755 ?
N4 C16 1.444(4) . ?
C1 C2 1.513(4) . ?
C1 C4 1.518(4) . ?
C1 C3 1.515(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C8 1.499(4) . ?
C5 C7 1.516(4) . ?
C5 C6 1.522(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(4) . ?
C12 C13 1.380(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(4) . ?
C17 C18 1.399(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 180.00(4) . 7_666 ?
O1 Mn1 O5 90.29(7) . 7_666 ?
O1 Mn1 O5 89.71(7) 7_666 7_666 ?
O1 Mn1 O5 89.71(7) . . ?
O1 Mn1 O5 90.29(7) 7_666 . ?
O5 Mn1 O5 180.0 7_666 . ?
O1 Mn1 N1 86.95(7) . . ?
O1 Mn1 N1 93.05(7) 7_666 . ?
O5 Mn1 N1 90.29(7) 7_666 . ?
O5 Mn1 N1 89.71(7) . . ?
O1 Mn1 N1 93.05(7) . 7_666 ?
O1 Mn1 N1 86.95(7) 7_666 7_666 ?
O5 Mn1 N1 89.71(7) 7_666 7_666 ?
O5 Mn1 N1 90.29(7) . 7_666 ?
N1 Mn1 N1 180.000(1) . 7_666 ?
O2 P1 O1 116.75(11) . . ?
O2 P1 O4 111.25(11) . . ?
O1 P1 O4 109.93(10) . . ?
O2 P1 O3 113.27(10) . . ?
O1 P1 O3 104.23(11) . . ?
O4 P1 O3 99.93(10) . . ?
P1 O1 Mn1 129.85(11) . . ?
C1 O3 P1 128.55(18) . . ?
C5 O4 P1 126.84(16) . . ?
C9 N1 C13 117.0(2) . . ?
C9 N1 Mn1 120.13(16) . . ?
C13 N1 Mn1 122.34(17) . . ?
N2 N2 C11 112.5(3) 7_656 . ?
C14 N3 C18 116.6(3) . . ?
N4 N4 C16 113.8(3) 2_755 . ?
O3 C1 C2 104.0(2) . . ?
O3 C1 C4 111.5(2) . . ?
C2 C1 C4 111.3(2) . . ?
O3 C1 C3 108.5(2) . . ?
C2 C1 C3 110.1(3) . . ?
C4 C1 C3 111.1(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 C8 108.0(2) . . ?
O4 C5 C7 104.0(2) . . ?
C8 C5 C7 111.8(2) . . ?
O4 C5 C6 111.1(2) . . ?
C8 C5 C6 111.3(3) . . ?
C7 C5 C6 110.4(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 123.6(2) . . ?
N1 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C9 C10 C11 118.4(3) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C10 C11 C12 119.3(2) . . ?
C10 C11 N2 114.7(2) . . ?
C12 C11 N2 126.0(2) . . ?
C13 C12 C11 118.1(2) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
N1 C13 C12 123.5(2) . . ?
N1 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
N3 C14 C15 125.1(3) . . ?
N3 C14 H14 117.4 . . ?
C15 C14 H14 117.4 . . ?
C14 C15 C16 117.1(3) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 N4 117.0(3) . . ?
C15 C16 N4 123.3(3) . . ?
C16 C17 C18 118.8(3) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
N3 C18 C17 122.8(3) . . ?
N3 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?

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
O2 P1 O1 Mn1 29.90(18) . . . . ?
O4 P1 O1 Mn1 157.82(13) . . . . ?
O3 P1 O1 Mn1 -95.85(15) . . . . ?
O1 Mn1 O1 P1 -150(100) 7_666 . . . ?
O5 Mn1 O1 P1 -34.89(15) 7_666 . . . ?
O5 Mn1 O1 P1 145.11(15) . . . . ?
N1 Mn1 O1 P1 -125.16(15) . . . . ?
N1 Mn1 O1 P1 54.84(15) 7_666 . . . ?
O2 P1 O3 C1 39.8(2) . . . . ?
O1 P1 O3 C1 167.7(2) . . . . ?
O4 P1 O3 C1 -78.6(2) . . . . ?
O2 P1 O4 C5 80.5(2) . . . . ?
O1 P1 O4 C5 -50.4(2) . . . . ?
O3 P1 O4 C5 -159.6(2) . . . . ?
O1 Mn1 N1 C9 116.3(2) . . . . ?
O1 Mn1 N1 C9 -63.7(2) 7_666 . . . ?
O5 Mn1 N1 C9 26.0(2) 7_666 . . . ?
O5 Mn1 N1 C9 -154.0(2) . . . . ?
N1 Mn1 N1 C9 165(100) 7_666 . . . ?
O1 Mn1 N1 C13 -54.7(2) . . . . ?
O1 Mn1 N1 C13 125.3(2) 7_666 . . . ?
O5 Mn1 N1 C13 -145.0(2) 7_666 . . . ?
O5 Mn1 N1 C13 35.0(2) . . . . ?
N1 Mn1 N1 C13 -6(100) 7_666 . . . ?
P1 O3 C1 C2 165.56(19) . . . . ?
P1 O3 C1 C4 45.5(3) . . . . ?
P1 O3 C1 C3 -77.2(3) . . . . ?
P1 O4 C5 C8 88.3(3) . . . . ?
P1 O4 C5 C7 -152.8(2) . . . . ?
P1 O4 C5 C6 -34.1(3) . . . . ?
C13 N1 C9 C10 2.2(4) . . . . ?
Mn1 N1 C9 C10 -169.3(2) . . . . ?
N1 C9 C10 C11 -2.0(4) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C9 C10 C11 N2 179.3(2) . . . . ?
N2 N2 C11 C10 171.1(3) 7_656 . . . ?
N2 N2 C11 C12 -9.4(4) 7_656 . . . ?
C10 C11 C12 C13 2.0(4) . . . . ?
N2 C11 C12 C13 -177.4(3) . . . . ?
C9 N1 C13 C12 -0.2(4) . . . . ?
Mn1 N1 C13 C12 171.1(2) . . . . ?
C11 C12 C13 N1 -1.8(4) . . . . ?
C18 N3 C14 C15 -0.3(4) . . . . ?
N3 C14 C15 C16 0.5(4) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C14 C15 C16 N4 -179.8(2) . . . . ?
N4 N4 C16 C17 179.57(17) 2_755 . . . ?
N4 N4 C16 C15 -0.9(3) 2_755 . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
N4 C16 C17 C18 179.6(2) . . . . ?
C14 N3 C18 C17 0.0(4) . . . . ?
C16 C17 C18 N3 0.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.795
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.077
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 942680'
_audit_update_record             
;
2013-06-04 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H56 Co N8 O10 P2'
_chemical_formula_sum            'C36 H56 Co N8 O10 P2'
_chemical_formula_weight         881.76

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           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   28.612(5)
_cell_length_b                   13.113(5)
_cell_length_c                   11.789(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 91.344(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4422(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1860
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8851
_exptl_absorpt_correction_T_max  0.9166
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTIOM X CALIBUR-S'
_diffrn_measurement_method       'omega(w)-q scan'
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15200
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3882
_reflns_number_gt                2700
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan  8 2009,16:24:04)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan  8 2009,16:24:04)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan  8 2009,16:24:04)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.1684P)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       ?
_refine_ls_number_reflns         3882
_refine_ls_number_parameters     274
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.2308
_refine_ls_wR_factor_gt          0.2169
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.995
_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
Co Co 0.2500 0.7500 0.5000 0.0232(3) Uani 1 2 d S . .
P1 P 0.35363(5) 0.76855(10) 0.60205(11) 0.0369(4) Uani 1 1 d . A .
O1 O 0.31689(12) 0.7305(2) 0.5186(3) 0.0388(8) Uani 1 1 d . . .
O2 O 0.33840(13) 0.7879(3) 0.7189(3) 0.0534(10) Uani 1 1 d . . .
O3 O 0.37499(12) 0.8643(3) 0.5414(3) 0.0479(9) Uani 1 1 d . . .
O4 O 0.39727(12) 0.6954(3) 0.5975(3) 0.0521(10) Uani 1 1 d . . .
O5 O 0.24506(14) 0.7495(3) 0.7034(3) 0.0500(10) Uani 1 1 d D . .
N1 N 0.24314(12) 0.5922(3) 0.5006(3) 0.0340(9) Uani 1 1 d . . .
N2 N 0.23732(17) 0.2742(3) 0.5311(4) 0.0405(10) Uani 1 1 d . . .
N3 N 0.34411(18) 0.7332(4) 0.1731(5) 0.0573(14) Uani 1 1 d . . .
C1 C 0.4060(2) 0.9409(5) 0.5904(5) 0.0594(16) Uani 1 1 d . . .
C3 C 0.3776(3) 1.0112(6) 0.6651(6) 0.093(3) Uani 1 1 d . . .
H3A H 0.3669 0.9732 0.7312 0.140 Uiso 1 1 calc R . .
H3B H 0.3505 1.0371 0.6216 0.140 Uiso 1 1 calc R . .
H3C H 0.3972 1.0685 0.6906 0.140 Uiso 1 1 calc R . .
C2 C 0.4237(3) 0.9976(6) 0.4878(6) 0.099(3) Uani 1 1 d . . .
H2A H 0.3973 1.0293 0.4468 0.148 Uiso 1 1 calc R . .
H2B H 0.4394 0.9496 0.4376 0.148 Uiso 1 1 calc R . .
H2C H 0.4458 1.0505 0.5127 0.148 Uiso 1 1 calc R . .
C4 C 0.4463(3) 0.8929(8) 0.6573(9) 0.131(4) Uani 1 1 d . . .
H4A H 0.4341 0.8572 0.7234 0.197 Uiso 1 1 calc R . .
H4B H 0.4681 0.9463 0.6826 0.197 Uiso 1 1 calc R . .
H4C H 0.4626 0.8443 0.6090 0.197 Uiso 1 1 calc R . .
C5 C 0.3966(15) 0.588(4) 0.629(3) 0.075(3) Uani 0.262(10) 1 d PD A 1
C6 C 0.3576(14) 0.552(5) 0.704(3) 0.122(5) Uani 0.262(10) 1 d PDU A 1
H6A H 0.3277 0.5547 0.6618 0.183 Uiso 0.262(10) 1 calc PR A 1
H6B H 0.3561 0.5957 0.7712 0.183 Uiso 0.262(10) 1 calc PR A 1
H6C H 0.3638 0.4814 0.7279 0.183 Uiso 0.262(10) 1 calc PR A 1
C7 C 0.3905(12) 0.540(3) 0.510(3) 0.125(5) Uani 0.262(10) 1 d PD A 1
H7A H 0.3602 0.5596 0.4771 0.187 Uiso 0.262(10) 1 calc PR A 1
H7B H 0.3918 0.4651 0.5175 0.187 Uiso 0.262(10) 1 calc PR A 1
H7C H 0.4156 0.5629 0.4615 0.187 Uiso 0.262(10) 1 calc PR A 1
C8 C 0.4429(11) 0.567(3) 0.687(4) 0.116(6) Uani 0.262(10) 1 d PD A 1
H8A H 0.4440 0.5999 0.7618 0.174 Uiso 0.262(10) 1 calc PR A 1
H8B H 0.4683 0.5928 0.6413 0.174 Uiso 0.262(10) 1 calc PR A 1
H8C H 0.4466 0.4928 0.6972 0.174 Uiso 0.262(10) 1 calc PR A 1
C5A C 0.4041(5) 0.5997(12) 0.6574(10) 0.075(3) Uani 0.738(10) 1 d PD A 2
C6A C 0.4190(5) 0.6262(11) 0.7789(9) 0.122(5) Uani 0.738(10) 1 d PD A 2
H6A1 H 0.4480 0.6657 0.7785 0.183 Uiso 0.738(10) 1 calc PR A 2
H6A2 H 0.4240 0.5632 0.8224 0.183 Uiso 0.738(10) 1 calc PR A 2
H6A3 H 0.3944 0.6666 0.8141 0.183 Uiso 0.738(10) 1 calc PR A 2
C7A C 0.4449(4) 0.5496(10) 0.5948(15) 0.125(5) Uani 0.738(10) 1 d PD A 2
H7A1 H 0.4718 0.5959 0.5958 0.187 Uiso 0.738(10) 1 calc PR A 2
H7A2 H 0.4352 0.5355 0.5161 0.187 Uiso 0.738(10) 1 calc PR A 2
H7A3 H 0.4536 0.4856 0.6327 0.187 Uiso 0.738(10) 1 calc PR A 2
C8A C 0.3596(4) 0.5383(11) 0.6508(14) 0.116(6) Uani 0.738(10) 1 d PD A 2
H8A1 H 0.3344 0.5765 0.6865 0.174 Uiso 0.738(10) 1 calc PR A 2
H8A2 H 0.3643 0.4733 0.6906 0.174 Uiso 0.738(10) 1 calc PR A 2
H8A3 H 0.3511 0.5252 0.5712 0.174 Uiso 0.738(10) 1 calc PR A 2
C9 C 0.21945(18) 0.5448(4) 0.5817(4) 0.0422(12) Uani 1 1 d . . .
H9 H 0.2037 0.5851 0.6357 0.051 Uiso 1 1 calc R . .
C10 C 0.21692(18) 0.4413(4) 0.5901(4) 0.0427(12) Uani 1 1 d . . .
H10 H 0.1990 0.4104 0.6476 0.051 Uiso 1 1 calc R . .
C11 C 0.24065(17) 0.3822(4) 0.5146(4) 0.0367(11) Uani 1 1 d . . .
C12 C 0.26494(19) 0.4304(4) 0.4294(4) 0.0446(13) Uani 1 1 d . . .
H12 H 0.2811 0.3917 0.3746 0.054 Uiso 1 1 calc R . .
C13 C 0.2652(2) 0.5345(4) 0.4257(4) 0.0462(13) Uani 1 1 d . . .
H13 H 0.2818 0.5672 0.3671 0.055 Uiso 1 1 calc R . .
C14 C 0.3648(2) 0.7326(5) 0.2750(5) 0.0569(16) Uani 1 1 d . . .
H14 H 0.3455 0.7326 0.3395 0.068 Uiso 1 1 calc R . .
C15 C 0.4137(2) 0.7320(5) 0.2933(5) 0.0545(15) Uani 1 1 d . . .
H15 H 0.4271 0.7325 0.3678 0.065 Uiso 1 1 calc R . .
C16 C 0.4414(2) 0.7308(4) 0.1992(5) 0.0522(15) Uani 1 1 d . . .
C17 C 0.4197(2) 0.7314(5) 0.0908(5) 0.0595(17) Uani 1 1 d . . .
H17 H 0.4377 0.7303 0.0242 0.071 Uiso 1 1 calc R . .
C18 C 0.3715(2) 0.7338(5) 0.0837(6) 0.0577(16) Uani 1 1 d . . .
H18 H 0.3570 0.7360 0.0104 0.069 Uiso 1 1 calc R . .
N4 N 0.49132(17) 0.7319(4) 0.2030(4) 0.0565(13) Uani 1 1 d . . .
H1WA H 0.2260 0.7568 0.7549 0.29(10) Uiso 1 1 d D . .
H1WB H 0.2695 0.7727 0.7287 0.11(3) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O1 1.938(3) . ?
Co O1 1.938(3) 7_566 ?
Co N1 2.078(4) 7_566 ?
Co N1 2.078(4) . ?
Co O5 2.406(4) . ?
Co O5 2.406(4) 7_566 ?
P1 O2 1.476(4) . ?
P1 O1 1.507(4) . ?
P1 O4 1.576(4) . ?
P1 O3 1.575(4) . ?
O3 C1 1.451(6) . ?
O4 C5 1.45(5) . ?
O4 C5A 1.451(15) . ?
N1 C13 1.333(6) . ?
N1 C9 1.338(6) . ?
N2 N2 1.221(8) 7_556 ?
N2 C11 1.433(6) . ?
N3 C14 1.326(8) . ?
N3 C18 1.329(8) . ?
C1 C2 1.516(9) . ?
C1 C4 1.517(10) . ?
C1 C3 1.523(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.51(3) . ?
C5 C7 1.54(2) . ?
C5 C6 1.52(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5A C8A 1.507(19) . ?
C5A C7A 1.541(16) . ?
C5A C6A 1.525(17) . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9 C10 1.364(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(7) . ?
C12 C13 1.366(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.412(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.408(9) . ?
C16 N4 1.427(8) . ?
C17 C18 1.379(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N4 N4 1.204(10) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co O1 180.0 . 7_566 ?
O1 Co N1 92.21(14) . 7_566 ?
O1 Co N1 87.79(14) 7_566 7_566 ?
O1 Co N1 87.79(14) . . ?
O1 Co N1 92.21(14) 7_566 . ?
N1 Co N1 180.0 7_566 . ?
O1 Co O5 88.15(14) . . ?
O1 Co O5 91.85(14) 7_566 . ?
N1 Co O5 90.78(13) 7_566 . ?
N1 Co O5 89.22(13) . . ?
O1 Co O5 91.85(14) . 7_566 ?
O1 Co O5 88.15(14) 7_566 7_566 ?
N1 Co O5 89.22(13) 7_566 7_566 ?
N1 Co O5 90.78(13) . 7_566 ?
O5 Co O5 180.0 . 7_566 ?
O2 P1 O1 116.7(2) . . ?
O2 P1 O4 112.8(2) . . ?
O1 P1 O4 108.5(2) . . ?
O2 P1 O3 114.4(2) . . ?
O1 P1 O3 103.86(19) . . ?
O4 P1 O3 98.8(2) . . ?
P1 O1 Co 134.6(2) . . ?
C1 O3 P1 127.7(3) . . ?
C5 O4 C5A 16.7(18) . . ?
C5 O4 P1 124.4(16) . . ?
C5A O4 P1 127.4(6) . . ?
C13 N1 C9 117.7(4) . . ?
C13 N1 Co 121.1(3) . . ?
C9 N1 Co 121.0(3) . . ?
N2 N2 C11 112.9(5) 7_556 . ?
C14 N3 C18 117.3(6) . . ?
O3 C1 C2 103.5(5) . . ?
O3 C1 C4 111.7(6) . . ?
C2 C1 C4 110.8(6) . . ?
O3 C1 C3 108.6(5) . . ?
C2 C1 C3 110.9(6) . . ?
C4 C1 C3 111.0(7) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 C8 107(3) . . ?
O4 C5 C7 100(2) . . ?
C8 C5 C7 115(3) . . ?
O4 C5 C6 118(3) . . ?
C8 C5 C6 109(2) . . ?
C7 C5 C6 109(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C8A C5A O4 109.4(11) . . ?
C8A C5A C7A 113.3(13) . . ?
O4 C5A C7A 103.3(10) . . ?
C8A C5A C6A 112.7(12) . . ?
O4 C5A C6A 106.9(11) . . ?
C7A C5A C6A 110.5(13) . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C5A C7A H7A1 109.5 . . ?
C5A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C5A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C5A C8A H8A1 109.5 . . ?
C5A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C5A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N1 C9 C10 122.9(4) . . ?
N1 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C9 C10 C11 119.1(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 118.4(5) . . ?
C10 C11 N2 115.8(4) . . ?
C12 C11 N2 125.8(4) . . ?
C13 C12 C11 118.8(5) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
N1 C13 C12 122.9(5) . . ?
N1 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
N3 C14 C15 124.0(6) . . ?
N3 C14 H14 118.0 . . ?
C15 C14 H14 118.0 . . ?
C16 C15 C14 117.6(6) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C15 C16 C17 118.7(6) . . ?
C15 C16 N4 124.6(5) . . ?
C17 C16 N4 116.7(5) . . ?
C18 C17 C16 118.4(6) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
N3 C18 C17 124.0(6) . . ?
N3 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?
N4 N4 C16 114.8(6) 2_655 . ?

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
O2 P1 O1 Co 31.2(4) . . . . ?
O4 P1 O1 Co 159.9(3) . . . . ?
O3 P1 O1 Co -95.6(3) . . . . ?
O1 Co O1 P1 -169(100) 7_566 . . . ?
N1 Co O1 P1 54.0(3) 7_566 . . . ?
N1 Co O1 P1 -126.0(3) . . . . ?
O5 Co O1 P1 -36.7(3) . . . . ?
O5 Co O1 P1 143.3(3) 7_566 . . . ?
O2 P1 O3 C1 40.1(5) . . . . ?
O1 P1 O3 C1 168.4(4) . . . . ?
O4 P1 O3 C1 -79.9(5) . . . . ?
O2 P1 O4 C5 67.2(17) . . . . ?
O1 P1 O4 C5 -63.7(16) . . . . ?
O3 P1 O4 C5 -171.6(16) . . . . ?
O2 P1 O4 C5A 46.8(8) . . . . ?
O1 P1 O4 C5A -84.1(8) . . . . ?
O3 P1 O4 C5A 168.0(8) . . . . ?
O1 Co N1 C13 -57.4(4) . . . . ?
O1 Co N1 C13 122.6(4) 7_566 . . . ?
N1 Co N1 C13 115(5) 7_566 . . . ?
O5 Co N1 C13 -145.5(4) . . . . ?
O5 Co N1 C13 34.5(4) 7_566 . . . ?
O1 Co N1 C9 117.3(4) . . . . ?
O1 Co N1 C9 -62.7(4) 7_566 . . . ?
N1 Co N1 C9 -70(5) 7_566 . . . ?
O5 Co N1 C9 29.1(4) . . . . ?
O5 Co N1 C9 -150.9(4) 7_566 . . . ?
P1 O3 C1 C2 167.0(5) . . . . ?
P1 O3 C1 C4 47.7(8) . . . . ?
P1 O3 C1 C3 -75.1(6) . . . . ?
C5A O4 C5 C8 -36(6) . . . . ?
P1 O4 C5 C8 -143(2) . . . . ?
C5A O4 C5 C7 -156(8) . . . . ?
P1 O4 C5 C7 98(2) . . . . ?
C5A O4 C5 C6 86(6) . . . . ?
P1 O4 C5 C6 -20(3) . . . . ?
C5 O4 C5A C8A -43(7) . . . . ?
P1 O4 C5A C8A 43.3(13) . . . . ?
C5 O4 C5A C7A 78(6) . . . . ?
P1 O4 C5A C7A 164.3(8) . . . . ?
C5 O4 C5A C6A -165(7) . . . . ?
P1 O4 C5A C6A -79.1(13) . . . . ?
C13 N1 C9 C10 -0.2(7) . . . . ?
Co N1 C9 C10 -175.1(4) . . . . ?
N1 C9 C10 C11 1.9(8) . . . . ?
C9 C10 C11 C12 -2.5(7) . . . . ?
C9 C10 C11 N2 178.3(5) . . . . ?
N2 N2 C11 C10 -173.2(6) 7_556 . . . ?
N2 N2 C11 C12 7.6(9) 7_556 . . . ?
C10 C11 C12 C13 1.5(7) . . . . ?
N2 C11 C12 C13 -179.3(5) . . . . ?
C9 N1 C13 C12 -0.8(7) . . . . ?
Co N1 C13 C12 174.1(4) . . . . ?
C11 C12 C13 N1 0.1(8) . . . . ?
C18 N3 C14 C15 -0.3(9) . . . . ?
N3 C14 C15 C16 -0.8(9) . . . . ?
C14 C15 C16 C17 0.8(9) . . . . ?
C14 C15 C16 N4 178.8(6) . . . . ?
C15 C16 C17 C18 0.3(9) . . . . ?
N4 C16 C17 C18 -177.9(6) . . . . ?
C14 N3 C18 C17 1.6(9) . . . . ?
C16 C17 C18 N3 -1.6(10) . . . . ?
C15 C16 N4 N4 1.5(7) . . . 2_655 ?
C17 C16 N4 N4 179.6(4) . . . 2_655 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.565
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 942681'
_audit_update_record             
;
2013-06-04 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H56 Cu N8 O10 P2'
_chemical_formula_sum            'C36 H56 Cu N8 O10 P2'
_chemical_formula_weight         886.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   28.527
_cell_length_b                   13.224
_cell_length_c                   11.761
_cell_angle_alpha                90.00
_cell_angle_beta                 91.26
_cell_angle_gamma                90.00
_cell_volume                     4435.7
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5505
_cell_measurement_theta_min      4.8177
_cell_measurement_theta_max      75.4376

_exptl_crystal_description       'irregular plate'
_exptl_crystal_colour            'pale orange yellow'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1868
_exptl_absorpt_coefficient_mu    1.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5341
_exptl_absorpt_correction_T_max  0.8052
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8360
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         5.24
_diffrn_reflns_theta_max         75.61
_reflns_number_total             4459
_reflns_number_gt                3970
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  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)+(0.1662P)²+13.3858P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4459
_refine_ls_number_parameters     272
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.2409
_refine_ls_wR_factor_gt          0.2314
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.009
_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
Cu Cu 0.2500 0.7500 0.5000 0.02757(15) Uani 1 2 d S . .
P1 P 0.35374(2) 0.76842(6) 0.60201(6) 0.03227(17) Uani 1 1 d . A .
O1 O 0.31680(7) 0.73038(16) 0.51873(18) 0.0345(4) Uani 1 1 d . . .
O2 O 0.33865(8) 0.7879(2) 0.7198(2) 0.0466(6) Uani 1 1 d . . .
O3 O 0.37511(8) 0.86429(17) 0.54118(19) 0.0423(5) Uani 1 1 d . . .
O4 O 0.39751(7) 0.69457(19) 0.5968(2) 0.0452(5) Uani 1 1 d . . .
O5 O 0.24487(9) 0.74969(19) 0.7039(2) 0.0452(6) Uani 1 1 d D . .
N1 N 0.24300(8) 0.59269(18) 0.5008(2) 0.0325(5) Uani 1 1 d . . .
N2 N 0.23711(10) 0.27459(19) 0.5310(2) 0.0372(6) Uani 1 1 d . . .
N3 N 0.34422(11) 0.7332(3) 1.1722(3) 0.0544(8) Uani 1 1 d . . .
N4 N 0.49147(11) 0.7314(3) 1.2025(3) 0.0525(8) Uani 1 1 d . . .
C9 C 0.21905(11) 0.5460(2) 0.5818(3) 0.0386(6) Uani 1 1 d . . .
H9 H 0.2032 0.5852 0.6343 0.046 Uiso 1 1 calc R . .
C10 C 0.21672(11) 0.4412(2) 0.5911(3) 0.0395(7) Uani 1 1 d . . .
H10 H 0.1994 0.4112 0.6480 0.047 Uiso 1 1 calc R . .
C11 C 0.24055(10) 0.3828(2) 0.5147(3) 0.0343(6) Uani 1 1 d . . .
C12 C 0.26502(13) 0.4298(2) 0.4291(3) 0.0429(7) Uani 1 1 d . . .
H12 H 0.2809 0.3921 0.3755 0.052 Uiso 1 1 calc R . .
C13 C 0.26516(12) 0.5351(2) 0.4257(3) 0.0412(7) Uani 1 1 d . . .
H13 H 0.2815 0.5669 0.3682 0.049 Uiso 1 1 calc R . .
C1 C 0.40597(13) 0.9407(3) 0.5913(4) 0.0561(9) Uani 1 1 d . . .
C3 C 0.3771(2) 1.0099(4) 0.6659(5) 0.0787(14) Uani 1 1 d . . .
H3A H 0.3520 1.0391 0.6212 0.118 Uiso 1 1 calc R . .
H3B H 0.3967 1.0628 0.6963 0.118 Uiso 1 1 calc R . .
H3C H 0.3643 0.9715 0.7272 0.118 Uiso 1 1 calc R . .
C2 C 0.4234(2) 0.9977(4) 0.4883(5) 0.0874(16) Uani 1 1 d . . .
H2A H 0.3973 1.0283 0.4485 0.131 Uiso 1 1 calc R . .
H2B H 0.4389 0.9516 0.4386 0.131 Uiso 1 1 calc R . .
H2C H 0.4451 1.0494 0.5128 0.131 Uiso 1 1 calc R . .
C4 C 0.44620(19) 0.8931(5) 0.6574(7) 0.123(2) Uani 1 1 d . . .
H4A H 0.4343 0.8575 0.7219 0.184 Uiso 1 1 calc R . .
H4B H 0.4675 0.9449 0.6831 0.184 Uiso 1 1 calc R . .
H4C H 0.4624 0.8466 0.6094 0.184 Uiso 1 1 calc R . .
C5 C 0.3947(5) 0.5864(14) 0.6304(14) 0.0645(15) Uani 0.251(6) 1 d PD A 1
C6 C 0.3515(7) 0.553(2) 0.687(3) 0.112(3) Uani 0.251(6) 1 d PD A 1
H6A H 0.3247 0.5653 0.6381 0.169 Uiso 0.251(6) 1 calc PR A 1
H6B H 0.3481 0.5891 0.7571 0.169 Uiso 0.251(6) 1 calc PR A 1
H6C H 0.3535 0.4815 0.7030 0.169 Uiso 0.251(6) 1 calc PR A 1
C7 C 0.3929(9) 0.5363(19) 0.5104(14) 0.108(3) Uani 0.251(6) 1 d PD A 1
H7A H 0.4209 0.5530 0.4705 0.163 Uiso 0.251(6) 1 calc PR A 1
H7B H 0.3660 0.5609 0.4683 0.163 Uiso 0.251(6) 1 calc PR A 1
H7C H 0.3907 0.4643 0.5184 0.163 Uiso 0.251(6) 1 calc PR A 1
C8 C 0.4416(6) 0.5633(19) 0.691(2) 0.108(3) Uani 0.251(6) 1 d PD A 1
H8A H 0.4666 0.5943 0.6498 0.163 Uiso 0.251(6) 1 calc PR A 1
H8B H 0.4463 0.4914 0.6932 0.163 Uiso 0.251(6) 1 calc PR A 1
H8C H 0.4413 0.5896 0.7667 0.163 Uiso 0.251(6) 1 calc PR A 1
C5A C 0.40492(19) 0.6004(5) 0.6547(6) 0.0645(15) Uani 0.749(6) 1 d PD A 2
C6A C 0.3614(3) 0.5388(7) 0.6595(12) 0.112(3) Uani 0.749(6) 1 d PD A 2
H6A1 H 0.3373 0.5773 0.6950 0.169 Uiso 0.749(6) 1 calc PR A 2
H6A2 H 0.3676 0.4785 0.7029 0.169 Uiso 0.749(6) 1 calc PR A 2
H6A3 H 0.3514 0.5207 0.5838 0.169 Uiso 0.749(6) 1 calc PR A 2
C7A C 0.4200(3) 0.6285(7) 0.7786(7) 0.108(3) Uani 0.749(6) 1 d PD A 2
H7A1 H 0.4487 0.6663 0.7778 0.163 Uiso 0.749(6) 1 calc PR A 2
H7A2 H 0.4246 0.5678 0.8222 0.163 Uiso 0.749(6) 1 calc PR A 2
H7A3 H 0.3959 0.6687 0.8122 0.163 Uiso 0.749(6) 1 calc PR A 2
C8A C 0.4459(3) 0.5506(6) 0.5942(9) 0.108(3) Uani 0.749(6) 1 d PD A 2
H8A1 H 0.4715 0.5973 0.5908 0.163 Uiso 0.749(6) 1 calc PR A 2
H8A2 H 0.4361 0.5318 0.5185 0.163 Uiso 0.749(6) 1 calc PR A 2
H8A3 H 0.4557 0.4913 0.6355 0.163 Uiso 0.749(6) 1 calc PR A 2
C14 C 0.36498(13) 0.7319(3) 1.2745(3) 0.0508(9) Uani 1 1 d . . .
H14 H 0.3460 0.7309 1.3378 0.061 Uiso 1 1 calc R . .
C15 C 0.41329(12) 0.7319(3) 1.2929(3) 0.0482(8) Uani 1 1 d . . .
H15 H 0.4264 0.7324 1.3660 0.058 Uiso 1 1 calc R . .
C18 C 0.37192(14) 0.7338(3) 1.0830(4) 0.0518(9) Uani 1 1 d . . .
H18 H 0.3579 0.7355 1.0109 0.062 Uiso 1 1 calc R . .
C16 C 0.44113(13) 0.7310(3) 1.1974(3) 0.0441(8) Uani 1 1 d . . .
C17 C 0.41951(14) 0.7321(3) 1.0904(3) 0.0513(9) Uani 1 1 d . . .
H17 H 0.4373 0.7317 1.0250 0.062 Uiso 1 1 calc R . .
H1WA H 0.2715 0.7610 0.7266 0.080 Uiso 1 1 d D . .
H1WB H 0.2284 0.7547 0.7597 0.080 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O1 1.931(2) . ?
Cu O1 1.931(2) 7_566 ?
Cu N1 2.090(2) . ?
Cu N1 2.090(2) 7_566 ?
Cu O5 2.406(2) 7_566 ?
Cu O5 2.406(2) . ?
P1 O2 1.483(2) . ?
P1 O1 1.509(2) . ?
P1 O3 1.584(2) . ?
P1 O4 1.587(2) . ?
O3 C1 1.456(4) . ?
O4 C5A 1.433(7) . ?
O4 C5 1.487(19) . ?
N1 C9 1.336(4) . ?
N1 C13 1.336(4) . ?
N2 N2 1.233(5) 7_556 ?
N2 C11 1.447(4) . ?
N3 C18 1.327(5) . ?
N3 C14 1.330(6) . ?
N4 N4 1.208(7) 2_657 ?
N4 C16 1.436(5) . ?
C9 C10 1.392(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(4) . ?
C12 C13 1.393(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C1 C4 1.509(7) . ?
C1 C2 1.521(6) . ?
C1 C3 1.523(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.485(17) . ?
C5 C8 1.530(16) . ?
C5 C7 1.558(18) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C5A C6A 1.486(9) . ?
C5A C8A 1.530(9) . ?
C5A C7A 1.555(11) . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 0.9600 . ?
C14 C15 1.390(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(5) . ?
C15 H15 0.9300 . ?
C18 C17 1.359(6) . ?
C18 H18 0.9300 . ?
C16 C17 1.390(5) . ?
C17 H17 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu O1 180.0 . 7_566 ?
O1 Cu N1 87.70(9) . . ?
O1 Cu N1 92.30(9) 7_566 . ?
O1 Cu N1 92.30(9) . 7_566 ?
O1 Cu N1 87.70(9) 7_566 7_566 ?
N1 Cu N1 180.0 . 7_566 ?
O1 Cu O5 91.86(9) . 7_566 ?
O1 Cu O5 88.14(9) 7_566 7_566 ?
N1 Cu O5 90.81(9) . 7_566 ?
N1 Cu O5 89.19(9) 7_566 7_566 ?
O1 Cu O5 88.14(9) . . ?
O1 Cu O5 91.86(9) 7_566 . ?
N1 Cu O5 89.19(9) . . ?
N1 Cu O5 90.81(9) 7_566 . ?
O5 Cu O5 180.0 7_566 . ?
O2 P1 O1 116.84(13) . . ?
O2 P1 O3 113.94(14) . . ?
O1 P1 O3 104.11(12) . . ?
O2 P1 O4 112.82(14) . . ?
O1 P1 O4 107.97(13) . . ?
O3 P1 O4 99.44(13) . . ?
P1 O1 Cu 134.63(13) . . ?
C1 O3 P1 127.4(2) . . ?
C5A O4 C5 17.4(7) . . ?
C5A O4 P1 128.6(3) . . ?
C5 O4 P1 122.3(6) . . ?
C9 N1 C13 117.7(3) . . ?
C9 N1 Cu 120.90(19) . . ?
C13 N1 Cu 121.2(2) . . ?
N2 N2 C11 113.6(3) 7_556 . ?
C18 N3 C14 117.0(3) . . ?
N4 N4 C16 114.9(4) 2_657 . ?
N1 C9 C10 122.8(3) . . ?
N1 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 119.1(3) . . ?
C10 C11 N2 115.6(3) . . ?
C12 C11 N2 125.2(3) . . ?
C11 C12 C13 118.1(3) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
N1 C13 C12 123.3(3) . . ?
N1 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
O3 C1 C4 111.4(4) . . ?
O3 C1 C2 103.1(3) . . ?
C4 C1 C2 111.0(5) . . ?
O3 C1 C3 108.7(3) . . ?
C4 C1 C3 111.7(5) . . ?
C2 C1 C3 110.6(4) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 O4 117.3(15) . . ?
C6 C5 C8 117.3(17) . . ?
O4 C5 C8 105.3(13) . . ?
C6 C5 C7 105.6(17) . . ?
O4 C5 C7 99.7(14) . . ?
C8 C5 C7 110.2(15) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C5A C6A 112.4(5) . . ?
O4 C5A C8A 105.0(6) . . ?
C6A C5A C8A 115.3(7) . . ?
O4 C5A C7A 105.8(6) . . ?
C6A C5A C7A 108.0(8) . . ?
C8A C5A C7A 109.9(6) . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C5A C7A H7A1 109.5 . . ?
C5A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C5A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C5A C8A H8A1 109.5 . . ?
C5A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C5A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N3 C14 C15 124.1(4) . . ?
N3 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
C16 C15 C14 117.2(4) . . ?
C16 C15 H15 121.4 . . ?
C14 C15 H15 121.4 . . ?
N3 C18 C17 124.1(4) . . ?
N3 C18 H18 117.9 . . ?
C17 C18 H18 117.9 . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 N4 117.5(3) . . ?
C15 C16 N4 123.7(3) . . ?
C18 C17 C16 118.7(4) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?

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
O2 P1 O1 Cu 31.7(3) . . . . ?
O3 P1 O1 Cu -94.8(2) . . . . ?
O4 P1 O1 Cu 160.13(17) . . . . ?
O1 Cu O1 P1 98.9(2) 7_566 . . . ?
N1 Cu O1 P1 -126.44(19) . . . . ?
N1 Cu O1 P1 53.56(19) 7_566 . . . ?
O5 Cu O1 P1 142.82(19) 7_566 . . . ?
O5 Cu O1 P1 -37.18(19) . . . . ?
O2 P1 O3 C1 39.5(3) . . . . ?
O1 P1 O3 C1 167.9(3) . . . . ?
O4 P1 O3 C1 -80.7(3) . . . . ?
O2 P1 O4 C5A 46.8(5) . . . . ?
O1 P1 O4 C5A -83.8(4) . . . . ?
O3 P1 O4 C5A 167.9(4) . . . . ?
O2 P1 O4 C5 66.8(8) . . . . ?
O1 P1 O4 C5 -63.9(8) . . . . ?
O3 P1 O4 C5 -172.1(8) . . . . ?
O1 Cu N1 C9 117.5(2) . . . . ?
O1 Cu N1 C9 -62.5(2) 7_566 . . . ?
N1 Cu N1 C9 -55.9(4) 7_566 . . . ?
O5 Cu N1 C9 -150.6(2) 7_566 . . . ?
O5 Cu N1 C9 29.4(2) . . . . ?
O1 Cu N1 C13 -57.4(2) . . . . ?
O1 Cu N1 C13 122.6(2) 7_566 . . . ?
N1 Cu N1 C13 129.2(4) 7_566 . . . ?
O5 Cu N1 C13 34.4(2) 7_566 . . . ?
O5 Cu N1 C13 -145.6(2) . . . . ?
C13 N1 C9 C10 0.5(5) . . . . ?
Cu N1 C9 C10 -174.6(2) . . . . ?
N1 C9 C10 C11 0.9(5) . . . . ?
C9 C10 C11 C12 -1.8(5) . . . . ?
C9 C10 C11 N2 179.0(3) . . . . ?
N2 N2 C11 C10 -172.6(3) 7_556 . . . ?
N2 N2 C11 C12 8.2(5) 7_556 . . . ?
C10 C11 C12 C13 1.3(5) . . . . ?
N2 C11 C12 C13 -179.5(3) . . . . ?
C9 N1 C13 C12 -1.0(5) . . . . ?
Cu N1 C13 C12 174.0(3) . . . . ?
C11 C12 C13 N1 0.1(5) . . . . ?
P1 O3 C1 C4 48.2(5) . . . . ?
P1 O3 C1 C2 167.4(3) . . . . ?
P1 O3 C1 C3 -75.2(4) . . . . ?
C5A O4 C5 C6 107(3) . . . . ?
P1 O4 C5 C6 -9.7(19) . . . . ?
C5A O4 C5 C8 -25(2) . . . . ?
P1 O4 C5 C8 -142.2(11) . . . . ?
C5A O4 C5 C7 -140(3) . . . . ?
P1 O4 C5 C7 103.6(11) . . . . ?
C5 O4 C5A C6A -36(2) . . . . ?
P1 O4 C5A C6A 39.3(9) . . . . ?
C5 O4 C5A C8A 91(3) . . . . ?
P1 O4 C5A C8A 165.4(4) . . . . ?
C5 O4 C5A C7A -153(3) . . . . ?
P1 O4 C5A C7A -78.3(6) . . . . ?
C18 N3 C14 C15 0.5(6) . . . . ?
N3 C14 C15 C16 -1.5(6) . . . . ?
C14 N3 C18 C17 0.7(6) . . . . ?
C14 C15 C16 C17 1.2(6) . . . . ?
C14 C15 C16 N4 179.6(4) . . . . ?
N4 N4 C16 C17 179.3(3) 2_657 . . . ?
N4 N4 C16 C15 0.8(4) 2_657 . . . ?
N3 C18 C17 C16 -0.9(6) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
N4 C16 C17 C18 -178.7(4) . . . . ?

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
O5 H1WB N3 0.818(2) 2.244(3) 2.966(4) 147.51(19) 7_567
O5 H1WB N2 0.818(2) 2.644(3) 3.166(4) 123.13(18) 4_556
O5 H1WA O2 0.814(2) 1.951(2) 2.725(3) 158.48(18) .

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         4.283
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.118
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_4_shelxl
_database_code_depnum_ccdc_archive 'CCDC 942682'
_audit_update_record             
;
2013-06-04 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H56 Cd N8 O10 P2'
_chemical_formula_weight         935.23

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.7071(3)
_cell_length_b                   8.8842(3)
_cell_length_c                   14.3210(3)
_cell_angle_alpha                91.155(2)
_cell_angle_beta                 92.669(2)
_cell_angle_gamma                102.119(2)
_cell_volume                     1081.44(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11502
_cell_measurement_theta_min      3.3180
_cell_measurement_theta_max      32.7915

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             486
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8261
_exptl_absorpt_correction_T_max  0.8666
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8469
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3801
_reflns_number_gt                3692
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;


_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_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)+(0.0202P)²+1.5049P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3801
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0620
_refine_ls_wR_factor_gt          0.0617
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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
Cd1 Cd 0.0000 0.5000 0.0000 0.01494(7) Uani 1 2 d S . .
P1 P -0.13927(6) 0.38275(6) 0.20557(4) 0.01848(13) Uani 1 1 d . . .
O1 O 0.00356(19) 0.43997(19) 0.15189(11) 0.0262(4) Uani 1 1 d . . .
O2 O -0.28744(19) 0.3067(2) 0.15336(11) 0.0275(4) Uani 1 1 d . . .
O3 O -0.15782(19) 0.53238(18) 0.26424(11) 0.0263(4) Uani 1 1 d . . .
O4 O -0.10647(19) 0.26180(19) 0.28042(11) 0.0262(4) Uani 1 1 d . . .
O5 O 0.22648(19) 0.68174(18) 0.03236(11) 0.0251(4) Uani 1 1 d . . .
N1 N 0.1555(2) 0.3145(2) -0.01902(13) 0.0198(4) Uani 1 1 d . . .
N2 N 0.4299(2) -0.0220(2) -0.01436(12) 0.0181(4) Uani 1 1 d . . .
N3 N -0.3313(2) 0.1319(2) 0.80023(13) 0.0262(4) Uani 1 1 d . . .
N4 N -0.4405(2) 0.0487(2) 0.51150(13) 0.0283(4) Uani 1 1 d . . .
C1 C 0.0433(3) 0.2512(3) 0.32728(16) 0.0248(5) Uani 1 1 d . . .
C2 C 0.1406(4) 0.1867(5) 0.2595(2) 0.0581(10) Uani 1 1 d . . .
H2A H 0.0806 0.0880 0.2331 0.087 Uiso 1 1 calc R . .
H2B H 0.2373 0.1710 0.2920 0.087 Uiso 1 1 calc R . .
H2C H 0.1675 0.2589 0.2090 0.087 Uiso 1 1 calc R . .
C3 C -0.0039(4) 0.1406(3) 0.4049(2) 0.0416(7) Uani 1 1 d . . .
H3A H -0.0702 0.1834 0.4472 0.062 Uiso 1 1 calc R . .
H3B H 0.0907 0.1249 0.4399 0.062 Uiso 1 1 calc R . .
H3C H -0.0626 0.0418 0.3780 0.062 Uiso 1 1 calc R . .
C4 C 0.1274(4) 0.4068(3) 0.3676(2) 0.0478(8) Uani 1 1 d . . .
H4A H 0.1538 0.4783 0.3168 0.072 Uiso 1 1 calc R . .
H4B H 0.2240 0.3963 0.4024 0.072 Uiso 1 1 calc R . .
H4C H 0.0588 0.4465 0.4099 0.072 Uiso 1 1 calc R . .
C5 C -0.2986(3) 0.5587(3) 0.30806(17) 0.0283(5) Uani 1 1 d . . .
C6 C -0.3628(4) 0.4286(4) 0.3707(2) 0.0546(9) Uani 1 1 d . . .
H6A H -0.4044 0.3348 0.3325 0.082 Uiso 1 1 calc R . .
H6B H -0.4473 0.4555 0.4062 0.082 Uiso 1 1 calc R . .
H6C H -0.2785 0.4108 0.4141 0.082 Uiso 1 1 calc R . .
C7 C -0.4200(3) 0.5809(4) 0.2336(2) 0.0452(7) Uani 1 1 d . . .
H7A H -0.3740 0.6653 0.1937 0.068 Uiso 1 1 calc R . .
H7B H -0.5110 0.6059 0.2633 0.068 Uiso 1 1 calc R . .
H7C H -0.4536 0.4858 0.1954 0.068 Uiso 1 1 calc R . .
C8 C -0.2374(4) 0.7076(4) 0.3641(2) 0.0543(9) Uani 1 1 d . . .
H8A H -0.1542 0.6935 0.4095 0.081 Uiso 1 1 calc R . .
H8B H -0.3236 0.7360 0.3973 0.081 Uiso 1 1 calc R . .
H8C H -0.1950 0.7896 0.3218 0.081 Uiso 1 1 calc R . .
C9 C 0.1116(3) 0.1806(3) -0.06645(16) 0.0245(5) Uani 1 1 d . . .
H9 H 0.0147 0.1613 -0.1025 0.029 Uiso 1 1 calc R . .
C10 C 0.2001(3) 0.0684(3) -0.06586(16) 0.0236(5) Uani 1 1 d . . .
H10 H 0.1647 -0.0263 -0.1000 0.028 Uiso 1 1 calc R . .
C11 C 0.3424(2) 0.0981(2) -0.01388(14) 0.0166(4) Uani 1 1 d . . .
C12 C 0.3899(2) 0.2358(3) 0.03657(15) 0.0196(4) Uani 1 1 d . . .
H12 H 0.4858 0.2577 0.0735 0.024 Uiso 1 1 calc R . .
C13 C 0.2929(3) 0.3407(3) 0.03130(15) 0.0210(5) Uani 1 1 d . . .
H13 H 0.3252 0.4361 0.0650 0.025 Uiso 1 1 calc R . .
C14 C -0.4614(3) 0.0306(3) 0.77002(16) 0.0246(5) Uani 1 1 d . . .
H14 H -0.5262 -0.0224 0.8157 0.029 Uiso 1 1 calc R . .
C15 C -0.5078(3) -0.0021(3) 0.67739(15) 0.0226(5) Uani 1 1 d . . .
H15 H -0.6031 -0.0727 0.6597 0.027 Uiso 1 1 calc R . .
C16 C -0.4100(3) 0.0722(3) 0.61035(15) 0.0232(5) Uani 1 1 d . . .
C17 C -0.2745(3) 0.1759(3) 0.63997(17) 0.0287(5) Uani 1 1 d . . .
H17 H -0.2059 0.2280 0.5958 0.034 Uiso 1 1 calc R . .
C18 C -0.2396(3) 0.2033(3) 0.73523(17) 0.0284(5) Uani 1 1 d . . .
H18 H -0.1467 0.2758 0.7550 0.034 Uiso 1 1 calc R . .
H5A H 0.2640 0.7515 0.0780 0.080 Uiso 1 1 d . . .
H5B H 0.2607 0.7134 -0.0196 0.080 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2504(15) . ?
Cd1 O1 2.2504(15) 2_565 ?
Cd1 O5 2.2931(15) 2_565 ?
Cd1 O5 2.2931(15) . ?
Cd1 N1 2.3617(18) . ?
Cd1 N1 2.3617(18) 2_565 ?
P1 O2 1.4844(17) . ?
P1 O1 1.4951(17) . ?
P1 O4 1.5912(16) . ?
P1 O3 1.5990(17) . ?
O3 C5 1.461(3) . ?
O4 C1 1.460(3) . ?
N1 C9 1.332(3) . ?
N1 C13 1.342(3) . ?
N2 N2 1.248(4) 2_655 ?
N2 C11 1.436(3) . ?
N3 C18 1.336(3) . ?
N3 C14 1.339(3) . ?
N4 N4 1.229(4) 2_456 ?
N4 C16 1.431(3) . ?
C1 C2 1.500(4) . ?
C1 C4 1.511(4) . ?
C1 C3 1.513(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.507(4) . ?
C5 C7 1.512(4) . ?
C5 C8 1.517(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.376(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(3) . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 180.00(8) . 2_565 ?
O1 Cd1 O5 91.69(6) . 2_565 ?
O1 Cd1 O5 88.31(6) 2_565 2_565 ?
O1 Cd1 O5 88.31(6) . . ?
O1 Cd1 O5 91.69(6) 2_565 . ?
O5 Cd1 O5 180.0 2_565 . ?
O1 Cd1 N1 85.43(6) . . ?
O1 Cd1 N1 94.57(6) 2_565 . ?
O5 Cd1 N1 91.33(6) 2_565 . ?
O5 Cd1 N1 88.67(6) . . ?
O1 Cd1 N1 94.57(6) . 2_565 ?
O1 Cd1 N1 85.43(6) 2_565 2_565 ?
O5 Cd1 N1 88.67(6) 2_565 2_565 ?
O5 Cd1 N1 91.33(6) . 2_565 ?
N1 Cd1 N1 180.00(9) . 2_565 ?
O2 P1 O1 118.66(9) . . ?
O2 P1 O4 105.27(9) . . ?
O1 P1 O4 110.79(9) . . ?
O2 P1 O3 112.39(9) . . ?
O1 P1 O3 103.13(9) . . ?
O4 P1 O3 106.06(9) . . ?
P1 O1 Cd1 124.89(9) . . ?
C5 O3 P1 127.34(15) . . ?
C1 O4 P1 128.14(14) . . ?
Cd1 O5 H5B 106.87(12) . . ?
C9 N1 C13 117.86(19) . . ?
C9 N1 Cd1 125.85(14) . . ?
C13 N1 Cd1 115.86(14) . . ?
N2 N2 C11 113.5(2) 2_655 . ?
C18 N3 C14 117.1(2) . . ?
N4 N4 C16 114.5(2) 2_456 . ?
O4 C1 C2 109.2(2) . . ?
O4 C1 C4 110.5(2) . . ?
C2 C1 C4 111.9(3) . . ?
O4 C1 C3 103.8(2) . . ?
C2 C1 C3 110.8(2) . . ?
C4 C1 C3 110.3(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 110.9(2) . . ?
O3 C5 C7 109.8(2) . . ?
C6 C5 C7 111.6(3) . . ?
O3 C5 C8 102.6(2) . . ?
C6 C5 C8 111.3(3) . . ?
C7 C5 C8 110.3(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 123.2(2) . . ?
N1 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C11 118.0(2) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C12 C11 C10 119.77(19) . . ?
C12 C11 N2 123.91(19) . . ?
C10 C11 N2 116.29(19) . . ?
C13 C12 C11 117.7(2) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
N1 C13 C12 123.4(2) . . ?
N1 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
N3 C14 C15 124.5(2) . . ?
N3 C14 H14 117.8 . . ?
C15 C14 H14 117.8 . . ?
C14 C15 C16 117.7(2) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
C17 C16 C15 118.7(2) . . ?
C17 C16 N4 116.9(2) . . ?
C15 C16 N4 124.4(2) . . ?
C16 C17 C18 119.2(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N3 C18 C17 122.8(2) . . ?
N3 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?

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
O2 P1 O1 Cd1 23.24(16) . . . . ?
O4 P1 O1 Cd1 145.15(10) . . . . ?
O3 P1 O1 Cd1 -101.74(12) . . . . ?
O1 Cd1 O1 P1 -32(100) 2_565 . . . ?
O5 Cd1 O1 P1 -31.11(12) 2_565 . . . ?
O5 Cd1 O1 P1 148.89(12) . . . . ?
N1 Cd1 O1 P1 -122.32(12) . . . . ?
N1 Cd1 O1 P1 57.68(12) 2_565 . . . ?
O2 P1 O3 C5 32.1(2) . . . . ?
O1 P1 O3 C5 161.01(18) . . . . ?
O4 P1 O3 C5 -82.46(19) . . . . ?
O2 P1 O4 C1 157.14(18) . . . . ?
O1 P1 O4 C1 27.7(2) . . . . ?
O3 P1 O4 C1 -83.55(19) . . . . ?
O1 Cd1 N1 C9 112.98(19) . . . . ?
O1 Cd1 N1 C9 -67.02(19) 2_565 . . . ?
O5 Cd1 N1 C9 21.39(19) 2_565 . . . ?
O5 Cd1 N1 C9 -158.61(19) . . . . ?
N1 Cd1 N1 C9 -34(100) 2_565 . . . ?
O1 Cd1 N1 C13 -59.29(16) . . . . ?
O1 Cd1 N1 C13 120.71(16) 2_565 . . . ?
O5 Cd1 N1 C13 -150.88(16) 2_565 . . . ?
O5 Cd1 N1 C13 29.12(16) . . . . ?
N1 Cd1 N1 C13 154(100) 2_565 . . . ?
P1 O4 C1 C2 -74.3(3) . . . . ?
P1 O4 C1 C4 49.2(3) . . . . ?
P1 O4 C1 C3 167.45(18) . . . . ?
P1 O3 C5 C6 53.1(3) . . . . ?
P1 O3 C5 C7 -70.7(3) . . . . ?
P1 O3 C5 C8 172.07(19) . . . . ?
C13 N1 C9 C10 0.2(3) . . . . ?
Cd1 N1 C9 C10 -171.89(18) . . . . ?
N1 C9 C10 C11 -0.7(4) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C9 C10 C11 N2 179.4(2) . . . . ?
N2 N2 C11 C12 -17.5(3) 2_655 . . . ?
N2 N2 C11 C10 164.3(2) 2_655 . . . ?
C10 C11 C12 C13 -1.2(3) . . . . ?
N2 C11 C12 C13 -179.3(2) . . . . ?
C9 N1 C13 C12 -0.3(3) . . . . ?
Cd1 N1 C13 C12 172.59(17) . . . . ?
C11 C12 C13 N1 0.8(3) . . . . ?
C18 N3 C14 C15 -1.3(3) . . . . ?
N3 C14 C15 C16 2.0(4) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C14 C15 C16 N4 178.9(2) . . . . ?
N4 N4 C16 C17 177.6(3) 2_456 . . . ?
N4 N4 C16 C15 -2.6(4) 2_456 . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
N4 C16 C17 C18 179.8(2) . . . . ?
C14 N3 C18 C17 -0.1(4) . . . . ?
C16 C17 C18 N3 0.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 942683'
_audit_update_record             
;
2013-06-04 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H60 Mn N4 O10 P2'
_chemical_formula_sum            'C40 H60 Mn N4 O10 P2'
_chemical_formula_weight         873.80

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   14.296(7)
_cell_length_b                   13.946(6)
_cell_length_c                   22.881(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.456(8)
_cell_angle_gamma                90.00
_cell_volume                     4554(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6401
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.3

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1852
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.9213
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34367
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7966
_reflns_number_gt                5084
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'

_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)+(0.0656P)²+91.8512P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7966
_refine_ls_number_parameters     514
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.2068
_refine_ls_R_factor_gt           0.1636
_refine_ls_wR_factor_ref         0.3788
_refine_ls_wR_factor_gt          0.3587
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.006

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 0.99936(11) 0.22777(13) 0.12450(7) 0.0435(5) Uani 1 1 d . . .
P1 P 1.19848(18) 0.2634(2) 0.06327(11) 0.0362(7) Uani 1 1 d U . .
P2 P 0.80097(19) 0.24949(19) 0.18763(12) 0.0376(7) Uani 1 1 d U . .
O1 O 1.1455(4) 0.2134(4) 0.1105(3) 0.0264(13) Uani 1 1 d U . .
O2 O 1.2621(4) 0.3395(4) 0.0944(3) 0.0306(15) Uani 1 1 d U . .
O3 O 1.2673(6) 0.1846(5) 0.0375(3) 0.052(2) Uani 1 1 d . . .
O4 O 1.1440(4) 0.3006(5) 0.0110(3) 0.0351(16) Uani 1 1 d . . .
O5 O 0.8535(5) 0.2385(8) 0.1390(3) 0.072(3) Uani 1 1 d . . .
O6 O 0.8545(8) 0.2621(16) 0.2406(4) 0.170(9) Uani 1 1 d . . .
O7 O 0.7460(8) 0.3437(8) 0.1590(5) 0.087(3) Uani 1 1 d U . .
O8 O 0.7229(9) 0.1907(10) 0.2062(6) 0.106(3) Uani 1 1 d U . .
O9 O 0.9746(5) 0.2374(8) 0.0295(3) 0.069(3) Uani 1 1 d D . .
O10 O 1.0295(4) 0.2240(6) 0.2184(3) 0.0389(17) Uani 1 1 d D . .
N1 N 1.0078(7) 0.3923(8) 0.1254(4) 0.053(3) Uani 1 1 d . . .
N2 N 0.9901(8) 1.0675(9) 0.1224(5) 0.066(3) Uani 1 1 d . . .
N3 N 0.7983(7) 0.2592(9) 0.4736(5) 0.062(3) Uani 1 1 d . . .
N4 N 0.2034(6) 0.2575(7) 0.2769(4) 0.047(2) Uani 1 1 d . . .
C1 C 1.3091(7) 0.1041(7) 0.0621(5) 0.039(2) Uani 1 1 d U . .
C2 C 1.3504(12) 0.1254(12) 0.1241(7) 0.088(5) Uani 1 1 d U . .
H2A H 1.3944 0.1792 0.1228 0.132 Uiso 1 1 calc R . .
H2B H 1.3835 0.0686 0.1398 0.132 Uiso 1 1 calc R . .
H2C H 1.2998 0.1421 0.1493 0.132 Uiso 1 1 calc R . .
C3 C 1.3871(12) 0.0717(12) 0.0254(7) 0.096(6) Uani 1 1 d . . .
H3A H 1.4359 0.1210 0.0259 0.144 Uiso 1 1 calc R . .
H3B H 1.3623 0.0610 -0.0149 0.144 Uiso 1 1 calc R . .
H3C H 1.4138 0.0118 0.0414 0.144 Uiso 1 1 calc R . .
C4 C 1.2406(12) 0.0237(11) 0.0617(8) 0.090(5) Uani 1 1 d U . .
H4A H 1.2146 0.0129 0.0217 0.134 Uiso 1 1 calc R . .
H4B H 1.1899 0.0398 0.0870 0.134 Uiso 1 1 calc R . .
H4C H 1.2723 -0.0347 0.0763 0.134 Uiso 1 1 calc R . .
C5 C 1.3121(7) 0.4143(9) 0.0691(4) 0.046(3) Uani 1 1 d . . .
C6 C 1.2395(11) 0.4926(10) 0.0499(7) 0.080(4) Uani 1 1 d U . .
H6A H 1.2044 0.5115 0.0835 0.120 Uiso 1 1 calc R . .
H6B H 1.1961 0.4671 0.0189 0.120 Uiso 1 1 calc R . .
H6C H 1.2722 0.5485 0.0351 0.120 Uiso 1 1 calc R . .
C7 C 1.3720(11) 0.4600(12) 0.1178(7) 0.086(5) Uani 1 1 d U . .
H7A H 1.3328 0.4776 0.1498 0.129 Uiso 1 1 calc R . .
H7B H 1.4020 0.5176 0.1031 0.129 Uiso 1 1 calc R . .
H7C H 1.4203 0.4145 0.1323 0.129 Uiso 1 1 calc R . .
C8 C 1.3636(13) 0.3886(13) 0.0192(8) 0.107(7) Uani 1 1 d . . .
H8A H 1.4102 0.3395 0.0306 0.161 Uiso 1 1 calc R . .
H8B H 1.3953 0.4454 0.0048 0.161 Uiso 1 1 calc R . .
H8C H 1.3203 0.3633 -0.0119 0.161 Uiso 1 1 calc R . .
C9 C 0.7045(9) 0.4239(9) 0.1858(6) 0.052(3) Uani 1 1 d U . .
C10 C 0.660(2) 0.454(3) 0.1305(10) 0.24(2) Uani 1 1 d . . .
H10A H 0.7074 0.4644 0.1021 0.353 Uiso 1 1 calc R . .
H10B H 0.6256 0.5142 0.1360 0.353 Uiso 1 1 calc R . .
H10C H 0.6157 0.4046 0.1159 0.353 Uiso 1 1 calc R . .
C11 C 0.6330(14) 0.404(2) 0.2267(8) 0.142(10) Uani 1 1 d . . .
H11A H 0.6629 0.3816 0.2639 0.213 Uiso 1 1 calc R . .
H11B H 0.5907 0.3541 0.2104 0.213 Uiso 1 1 calc R . .
H11C H 0.5973 0.4624 0.2333 0.213 Uiso 1 1 calc R . .
C12 C 0.7802(14) 0.4861(17) 0.2124(10) 0.140(9) Uani 1 1 d . . .
H12A H 0.8288 0.4950 0.1844 0.211 Uiso 1 1 calc R . .
H12B H 0.8077 0.4556 0.2480 0.211 Uiso 1 1 calc R . .
H12C H 0.7540 0.5485 0.2222 0.211 Uiso 1 1 calc R . .
C13 C 0.6827(11) 0.0888(12) 0.1832(6) 0.074(3) Uani 1 1 d DU . .
C14 C 0.632(2) 0.101(3) 0.1250(8) 0.30(3) Uani 1 1 d D . .
H14A H 0.5903 0.1559 0.1259 0.445 Uiso 1 1 calc R . .
H14B H 0.5958 0.0426 0.1154 0.445 Uiso 1 1 calc R . .
H14C H 0.6780 0.1108 0.0952 0.445 Uiso 1 1 calc R . .
C15 C 0.7491(14) 0.017(2) 0.1891(15) 0.198(15) Uani 1 1 d . . .
H15A H 0.7920 0.0219 0.1574 0.297 Uiso 1 1 calc R . .
H15B H 0.7178 -0.0457 0.1871 0.297 Uiso 1 1 calc R . .
H15C H 0.7845 0.0234 0.2269 0.297 Uiso 1 1 calc R . .
C16 C 0.6099(15) 0.0994(17) 0.2270(9) 0.128(8) Uani 1 1 d . . .
H16A H 0.5700 0.1546 0.2165 0.191 Uiso 1 1 calc R . .
H16B H 0.6406 0.1094 0.2660 0.191 Uiso 1 1 calc R . .
H16C H 0.5716 0.0412 0.2272 0.191 Uiso 1 1 calc R . .
C17 C 1.0548(8) 0.4421(7) 0.1685(5) 0.042(3) Uani 1 1 d . . .
H17 H 1.0890 0.4056 0.1976 0.050 Uiso 1 1 calc R . .
C18 C 1.0581(8) 0.5356(8) 0.1743(5) 0.050(3) Uani 1 1 d . . .
H18 H 1.0918 0.5628 0.2073 0.060 Uiso 1 1 calc R . .
C19 C 1.0120(10) 0.5972(12) 0.1321(6) 0.072(4) Uani 1 1 d U . .
C20 C 0.9647(10) 0.5562(11) 0.0892(6) 0.063(4) Uani 1 1 d U . .
H20 H 0.9314 0.5942 0.0605 0.075 Uiso 1 1 calc R . .
C21 C 0.9619(10) 0.4481(17) 0.0846(6) 0.104(8) Uani 1 1 d . . .
H21 H 0.9275 0.4189 0.0525 0.124 Uiso 1 1 calc R . .
C22 C 1.0211(8) 0.7071(11) 0.1411(5) 0.058(3) Uani 1 1 d U . .
H22 H 1.0604 0.7328 0.1722 0.069 Uiso 1 1 calc R . .
C23 C 0.9747(9) 0.7618(10) 0.1057(6) 0.061(3) Uani 1 1 d U . .
H23 H 0.9353 0.7352 0.0750 0.074 Uiso 1 1 calc R . .
C24 C 0.9826(10) 0.8751(11) 0.1129(7) 0.072(4) Uani 1 1 d U . .
C25 C 1.0298(12) 0.9095(13) 0.1631(8) 0.087(4) Uani 1 1 d U . .
H25 H 1.0580 0.8707 0.1934 0.105 Uiso 1 1 calc R . .
C26 C 1.0299(10) 1.0174(13) 0.1628(8) 0.084(5) Uani 1 1 d U . .
H26 H 1.0616 1.0498 0.1947 0.101 Uiso 1 1 calc R . .
C27 C 0.9475(11) 1.0185(9) 0.0775(6) 0.073(5) Uani 1 1 d . . .
H27 H 0.9196 1.0561 0.0465 0.087 Uiso 1 1 calc R . .
C28 C 0.9399(11) 0.9269(10) 0.0714(7) 0.070(4) Uani 1 1 d . . .
H28 H 0.9057 0.8986 0.0389 0.084 Uiso 1 1 calc R . .
C29 C 0.7763(8) 0.2637(9) 0.4149(5) 0.051(3) Uani 1 1 d U . .
H29 H 0.8260 0.2617 0.3892 0.061 Uiso 1 1 calc R . .
C30 C 0.6855(8) 0.2711(11) 0.3910(5) 0.062(4) Uani 1 1 d . . .
H30 H 0.6739 0.2864 0.3507 0.075 Uiso 1 1 calc R . .
C31 C 0.6136(7) 0.2562(8) 0.4253(5) 0.039(3) Uani 1 1 d . . .
C32 C 0.6347(9) 0.2538(15) 0.4856(5) 0.090(7) Uani 1 1 d . . .
H32 H 0.5859 0.2532 0.5120 0.108 Uiso 1 1 calc R . .
C33 C 0.7280(10) 0.2524(14) 0.5069(6) 0.091(6) Uani 1 1 d . . .
H33 H 0.7411 0.2462 0.5479 0.109 Uiso 1 1 calc R . .
C34 C 0.5133(8) 0.2579(11) 0.4032(5) 0.064(4) Uani 1 1 d . . .
H34 H 0.4673 0.2550 0.4314 0.077 Uiso 1 1 calc R . .
C35 C 0.4836(7) 0.2629(7) 0.3483(4) 0.033(2) Uani 1 1 d . . .
H35 H 0.5309 0.2657 0.3209 0.040 Uiso 1 1 calc R . .
C36 C 0.3887(7) 0.2649(8) 0.3236(4) 0.040(2) Uani 1 1 d . . .
C37 C 0.3651(7) 0.2725(9) 0.2654(4) 0.042(3) Uani 1 1 d . . .
H37 H 0.4134 0.2805 0.2391 0.051 Uiso 1 1 calc R . .
C38 C 0.2734(7) 0.2691(9) 0.2434(5) 0.046(3) Uani 1 1 d . . .
H38 H 0.2606 0.2755 0.2024 0.055 Uiso 1 1 calc R . .
C39 C 0.2257(8) 0.2455(14) 0.3320(6) 0.084(6) Uani 1 1 d . . .
H39 H 0.1758 0.2308 0.3561 0.101 Uiso 1 1 calc R . .
C40 C 0.3125(7) 0.2515(7) 0.3591(5) 0.034(2) Uani 1 1 d . . .
H40 H 0.3217 0.2469 0.4004 0.040 Uiso 1 1 calc R . .
H2WB H 0.9802 0.2428 0.2368 0.080 Uiso 1 1 d D . .
H1WA H 0.9259 0.2456 0.0080 0.080 Uiso 1 1 d D . .
H2WA H 1.0822 0.2324 0.2382 0.080 Uiso 1 1 d D . .
H1WB H 1.0218 0.2878 0.0089 0.080 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O5 2.136(8) . ?
Mn1 O1 2.143(6) . ?
Mn1 O10 2.167(6) . ?
Mn1 O9 2.186(7) . ?
Mn1 N2 2.239(12) 1_545 ?
Mn1 N1 2.297(11) . ?
P1 O4 1.481(7) . ?
P1 O1 1.525(6) . ?
P1 O2 1.543(6) . ?
P1 O3 1.611(7) . ?
P2 O5 1.389(8) . ?
P2 O6 1.405(11) . ?
P2 O8 1.469(13) . ?
P2 O7 1.646(12) . ?
O2 C5 1.409(12) . ?
O3 C1 1.376(12) . ?
O7 C9 1.423(16) . ?
O8 C13 1.61(2) . ?
N1 C17 1.353(14) . ?
N1 C21 1.355(17) . ?
N2 C26 1.27(2) . ?
N2 C27 1.348(15) . ?
N2 Mn1 2.239(12) 1_565 ?
N3 C33 1.300(18) . ?
N3 C29 1.361(15) . ?
N4 C39 1.292(15) . ?
N4 C38 1.307(14) . ?
C1 C4 1.489(18) . ?
C1 C3 1.505(16) . ?
C1 C2 1.533(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.442(18) . ?
C5 C7 1.506(16) . ?
C5 C6 1.551(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.453(19) . ?
C9 C10 1.45(2) . ?
C9 C12 1.49(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.38(3) . ?
C13 C14 1.485(10) . ?
C13 C16 1.49(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.311(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.425(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.29(2) . ?
C19 C22 1.55(2) . ?
C20 C21 1.51(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.270(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.59(2) . ?
C23 H23 0.9500 . ?
C24 C28 1.31(2) . ?
C24 C25 1.38(2) . ?
C25 C26 1.51(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.290(18) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.383(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.348(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(16) . ?
C31 C34 1.491(14) . ?
C32 C33 1.392(18) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.303(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.438(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.357(14) . ?
C36 C40 1.410(14) . ?
C37 C38 1.376(14) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.357(15) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?

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
O5 Mn1 O1 178.6(4) . . ?
O5 Mn1 O10 89.2(3) . . ?
O1 Mn1 O10 90.5(2) . . ?
O5 Mn1 O9 92.8(3) . . ?
O1 Mn1 O9 87.6(3) . . ?
O10 Mn1 O9 177.0(3) . . ?
O5 Mn1 N2 91.0(4) . 1_545 ?
O1 Mn1 N2 87.7(3) . 1_545 ?
O10 Mn1 N2 90.3(4) . 1_545 ?
O9 Mn1 N2 91.9(4) . 1_545 ?
O5 Mn1 N1 88.8(4) . . ?
O1 Mn1 N1 92.5(3) . . ?
O10 Mn1 N1 90.5(3) . . ?
O9 Mn1 N1 87.3(4) . . ?
N2 Mn1 N1 179.2(4) 1_545 . ?
O4 P1 O1 118.2(4) . . ?
O4 P1 O2 113.5(4) . . ?
O1 P1 O2 107.0(4) . . ?
O4 P1 O3 104.2(4) . . ?
O1 P1 O3 106.7(4) . . ?
O2 P1 O3 106.4(4) . . ?
O5 P2 O6 114.3(6) . . ?
O5 P2 O8 128.9(7) . . ?
O6 P2 O8 101.8(9) . . ?
O5 P2 O7 92.1(6) . . ?
O6 P2 O7 117.7(9) . . ?
O8 P2 O7 102.0(7) . . ?
P1 O1 Mn1 126.4(4) . . ?
C5 O2 P1 128.2(6) . . ?
C1 O3 P1 131.8(7) . . ?
P2 O5 Mn1 135.4(5) . . ?
C9 O7 P2 131.1(9) . . ?
P2 O8 C13 131.4(11) . . ?
C17 N1 C21 113.9(13) . . ?
C17 N1 Mn1 122.9(7) . . ?
C21 N1 Mn1 123.1(12) . . ?
C26 N2 C27 116.0(14) . . ?
C26 N2 Mn1 120.7(10) . 1_565 ?
C27 N2 Mn1 123.1(11) . 1_565 ?
C33 N3 C29 116.1(10) . . ?
C39 N4 C38 115.8(10) . . ?
O3 C1 C4 110.1(10) . . ?
O3 C1 C3 109.6(10) . . ?
C4 C1 C3 106.2(12) . . ?
O3 C1 C2 110.8(10) . . ?
C4 C1 C2 111.6(12) . . ?
C3 C1 C2 108.5(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C8 115.9(11) . . ?
O2 C5 C7 106.8(9) . . ?
C8 C5 C7 113.4(12) . . ?
O2 C5 C6 106.9(9) . . ?
C8 C5 C6 108.4(12) . . ?
C7 C5 C6 104.7(12) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O7 C9 C11 117.0(14) . . ?
O7 C9 C10 91.5(18) . . ?
C11 C9 C10 109.1(17) . . ?
O7 C9 C12 108.8(13) . . ?
C11 C9 C12 111.8(16) . . ?
C10 C9 C12 117.4(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 117(2) . . ?
C15 C13 C16 120.6(19) . . ?
C14 C13 C16 105.7(18) . . ?
C15 C13 O8 112.4(15) . . ?
C14 C13 O8 110(2) . . ?
C16 C13 O8 86.7(14) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.4 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N1 126.8(11) . . ?
C18 C17 H17 116.6 . . ?
N1 C17 H17 116.6 . . ?
C17 C18 C19 121.2(13) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 116.6(15) . . ?
C20 C19 C22 125.1(11) . . ?
C18 C19 C22 118.3(14) . . ?
C19 C20 C21 120.4(13) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
N1 C21 C20 121.0(15) . . ?
N1 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C19 118.3(13) . . ?
C23 C22 H22 120.9 . . ?
C19 C22 H22 120.9 . . ?
C22 C23 C24 120.0(14) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C28 C24 C25 126.3(16) . . ?
C28 C24 C23 116.3(13) . . ?
C25 C24 C23 117.3(16) . . ?
C24 C25 C26 110.1(17) . . ?
C24 C25 H25 125.0 . . ?
C26 C25 H25 124.9 . . ?
N2 C26 C25 123.7(15) . . ?
N2 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
C28 C27 N2 128.1(17) . . ?
C28 C27 H27 116.0 . . ?
N2 C27 H27 116.0 . . ?
C27 C28 C24 115.7(16) . . ?
C27 C28 H28 122.1 . . ?
C24 C28 H28 122.2 . . ?
N3 C29 C30 123.3(11) . . ?
N3 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C31 C30 C29 119.2(12) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 116.9(11) . . ?
C30 C31 C34 123.4(10) . . ?
C32 C31 C34 118.9(10) . . ?
C31 C32 C33 119.5(12) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
N3 C33 C32 123.5(12) . . ?
N3 C33 H33 118.2 . . ?
C32 C33 H33 118.2 . . ?
C35 C34 C31 125.5(10) . . ?
C35 C34 H34 117.3 . . ?
C31 C34 H34 117.3 . . ?
C34 C35 C36 128.7(10) . . ?
C34 C35 H35 115.6 . . ?
C36 C35 H35 115.6 . . ?
C37 C36 C40 114.9(9) . . ?
C37 C36 C35 124.0(10) . . ?
C40 C36 C35 120.9(9) . . ?
C36 C37 C38 122.0(10) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
N4 C38 C37 122.4(10) . . ?
N4 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
N4 C39 C40 127.0(12) . . ?
N4 C39 H39 116.5 . . ?
C40 C39 H39 116.5 . . ?
C39 C40 C36 117.6(10) . . ?
C39 C40 H40 121.2 . . ?
C36 C40 H40 121.2 . . ?

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
O4 P1 O1 Mn1 -20.9(6) . . . . ?
O2 P1 O1 Mn1 108.7(5) . . . . ?
O3 P1 O1 Mn1 -137.8(5) . . . . ?
O5 Mn1 O1 P1 142(11) . . . . ?
O10 Mn1 O1 P1 -141.6(5) . . . . ?
O9 Mn1 O1 P1 36.1(5) . . . . ?
N2 Mn1 O1 P1 128.1(5) 1_545 . . . ?
N1 Mn1 O1 P1 -51.1(5) . . . . ?
O4 P1 O2 C5 -35.9(10) . . . . ?
O1 P1 O2 C5 -168.2(9) . . . . ?
O3 P1 O2 C5 78.1(9) . . . . ?
O4 P1 O3 C1 -153.4(10) . . . . ?
O1 P1 O3 C1 -27.6(11) . . . . ?
O2 P1 O3 C1 86.3(10) . . . . ?
O6 P2 O5 Mn1 4.4(16) . . . . ?
O8 P2 O5 Mn1 -126.4(10) . . . . ?
O7 P2 O5 Mn1 126.3(10) . . . . ?
O1 Mn1 O5 P2 83(12) . . . . ?
O10 Mn1 O5 P2 6.3(10) . . . . ?
O9 Mn1 O5 P2 -171.4(10) . . . . ?
N2 Mn1 O5 P2 96.6(11) 1_545 . . . ?
N1 Mn1 O5 P2 -84.1(10) . . . . ?
O5 P2 O7 C9 -152.5(12) . . . . ?
O6 P2 O7 C9 -33.5(15) . . . . ?
O8 P2 O7 C9 76.9(13) . . . . ?
O5 P2 O8 C13 10.2(17) . . . . ?
O6 P2 O8 C13 -125.1(14) . . . . ?
O7 P2 O8 C13 112.9(13) . . . . ?
O5 Mn1 N1 C17 111.6(9) . . . . ?
O1 Mn1 N1 C17 -68.1(9) . . . . ?
O10 Mn1 N1 C17 22.4(9) . . . . ?
O9 Mn1 N1 C17 -155.6(9) . . . . ?
N2 Mn1 N1 C17 -174(100) 1_545 . . . ?
O5 Mn1 N1 C21 -64.7(10) . . . . ?
O1 Mn1 N1 C21 115.7(10) . . . . ?
O10 Mn1 N1 C21 -153.8(10) . . . . ?
O9 Mn1 N1 C21 28.2(10) . . . . ?
N2 Mn1 N1 C21 10(29) 1_545 . . . ?
P1 O3 C1 C4 79.4(14) . . . . ?
P1 O3 C1 C3 -164.1(11) . . . . ?
P1 O3 C1 C2 -44.4(15) . . . . ?
P1 O2 C5 C8 -45.8(16) . . . . ?
P1 O2 C5 C7 -173.3(9) . . . . ?
P1 O2 C5 C6 75.1(12) . . . . ?
P2 O7 C9 C11 -56.5(18) . . . . ?
P2 O7 C9 C10 -168.9(16) . . . . ?
P2 O7 C9 C12 71.4(17) . . . . ?
P2 O8 C13 C15 60(2) . . . . ?
P2 O8 C13 C14 -73(2) . . . . ?
P2 O8 C13 C16 -178.2(14) . . . . ?
C21 N1 C17 C18 1.3(18) . . . . ?
Mn1 N1 C17 C18 -175.3(10) . . . . ?
N1 C17 C18 C19 -2(2) . . . . ?
C17 C18 C19 C20 2(2) . . . . ?
C17 C18 C19 C22 -178.4(11) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C22 C19 C20 C21 179.2(12) . . . . ?
C17 N1 C21 C20 -0.5(18) . . . . ?
Mn1 N1 C21 C20 176.0(10) . . . . ?
C19 C20 C21 N1 1(2) . . . . ?
C20 C19 C22 C23 4(2) . . . . ?
C18 C19 C22 C23 -175.1(11) . . . . ?
C19 C22 C23 C24 -179.5(10) . . . . ?
C22 C23 C24 C28 173.5(13) . . . . ?
C22 C23 C24 C25 -9.3(18) . . . . ?
C28 C24 C25 C26 -3(2) . . . . ?
C23 C24 C25 C26 -179.7(11) . . . . ?
C27 N2 C26 C25 -1(2) . . . . ?
Mn1 N2 C26 C25 -177.6(11) 1_565 . . . ?
C24 C25 C26 N2 1(2) . . . . ?
C26 N2 C27 C28 2(2) . . . . ?
Mn1 N2 C27 C28 178.5(13) 1_565 . . . ?
N2 C27 C28 C24 -3(2) . . . . ?
C25 C24 C28 C27 4(2) . . . . ?
C23 C24 C28 C27 -179.4(13) . . . . ?
C33 N3 C29 C30 7(2) . . . . ?
N3 C29 C30 C31 -12(2) . . . . ?
C29 C30 C31 C32 13(2) . . . . ?
C29 C30 C31 C34 -177.0(13) . . . . ?
C30 C31 C32 C33 -9(2) . . . . ?
C34 C31 C32 C33 -179.9(16) . . . . ?
C29 N3 C33 C32 -3(3) . . . . ?
C31 C32 C33 N3 4(3) . . . . ?
C30 C31 C34 C35 8(2) . . . . ?
C32 C31 C34 C35 177.9(15) . . . . ?
C31 C34 C35 C36 -180.0(12) . . . . ?
C34 C35 C36 C37 178.4(14) . . . . ?
C34 C35 C36 C40 -6(2) . . . . ?
C40 C36 C37 C38 1.1(17) . . . . ?
C35 C36 C37 C38 176.6(11) . . . . ?
C39 N4 C38 C37 -2.7(19) . . . . ?
C36 C37 C38 N4 -1(2) . . . . ?
C38 N4 C39 C40 6(2) . . . . ?
N4 C39 C40 C36 -5(2) . . . . ?
C37 C36 C40 C39 1.5(17) . . . . ?
C35 C36 C40 C39 -174.1(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.130
_refine_diff_density_min         -1.847
_refine_diff_density_rms         0.144
