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

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

data_Compound-1
_database_code_depnum_ccdc_archive 'CCDC 1045517'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C112 H98 Mn5 O44'
_chemical_formula_sum            'C112 H98 Mn5 O44'
_chemical_formula_weight         2422.60

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/c'

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

_cell_length_a                   16.7488(9)
_cell_length_b                   12.8214(9)
_cell_length_c                   30.458(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.084(4)
_cell_angle_gamma                90.00
_cell_volume                     5874.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2384
_cell_measurement_theta_min      2.9726
_cell_measurement_theta_max      29.2374

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2494
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_T_max  0.8777
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_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  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23006
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.1353
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.35
_reflns_number_total             10714
_reflns_number_gt                4582
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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.

H atoms of O17 were refined isotropically with 
distance restraints of O---H = 0.9+-0.01 Å. 
The distances of H8A...H48B  and H32A...H40B were restrained to 2.0+-0.01 Å, respectively.
For  O1W atom, some anisotropic displacement ellipsoids were rather 
elongated which led us to use the ISOR restraint.
;

_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)+(0.0200P)²+10.0000P] 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         10714
_refine_ls_number_parameters     685
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.1875
_refine_ls_wR_factor_gt          0.1674
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.0000 0.5000 0.0568(4) Uani 1 2 d S . .
Mn2 Mn 0.61678(6) -0.03509(9) 0.63630(4) 0.0587(3) Uani 1 1 d . . .
Mn3 Mn -0.15536(6) 1.06531(10) 0.20871(4) 0.0636(4) Uani 1 1 d . . .
C1 C 0.4448(4) 0.0892(6) 0.5758(3) 0.061(2) Uani 1 1 d . . .
C2 C 0.3873(4) 0.1572(6) 0.5881(2) 0.0533(18) Uani 1 1 d . . .
C3 C 0.3992(5) 0.1655(6) 0.6355(2) 0.068(2) Uani 1 1 d . . .
H3 H 0.4436 0.1274 0.6602 0.081 Uiso 1 1 calc R . .
C4 C 0.3446(5) 0.2309(7) 0.6463(3) 0.088(3) Uani 1 1 d . . .
H4 H 0.3530 0.2366 0.6785 0.105 Uiso 1 1 calc R . .
C5 C 0.2788(5) 0.2871(7) 0.6109(3) 0.072(2) Uani 1 1 d . . .
H5 H 0.2433 0.3321 0.6186 0.086 Uiso 1 1 calc R . .
C6 C 0.2657(4) 0.2754(6) 0.5622(2) 0.0527(18) Uani 1 1 d . . .
C7 C 0.3202(4) 0.2123(5) 0.5516(2) 0.0526(18) Uani 1 1 d . . .
H7 H 0.3122 0.2063 0.5195 0.063 Uiso 1 1 calc R . .
C8 C 0.1380(4) 0.3861(5) 0.5317(2) 0.0585(19) Uani 1 1 d . . .
H8A H 0.1671 0.4382 0.5568 0.070 Uiso 1 1 calc RD . .
H8B H 0.1026 0.3413 0.5419 0.070 Uiso 1 1 calc R . .
C9 C 0.2855(4) 0.0299(5) 0.4136(2) 0.0500(17) Uani 1 1 d . . .
C10 C 0.2248(4) 0.0438(6) 0.4373(2) 0.0526(18) Uani 1 1 d . . .
C11 C 0.2328(5) -0.0197(6) 0.4753(3) 0.0603(19) Uani 1 1 d . . .
H11 H 0.2776 -0.0695 0.4874 0.072 Uiso 1 1 calc R . .
C12 C 0.1731(5) -0.0085(6) 0.4953(3) 0.071(2) Uani 1 1 d . . .
H12 H 0.1764 -0.0530 0.5201 0.085 Uiso 1 1 calc R . .
C13 C 0.1092(5) 0.0679(6) 0.4785(3) 0.065(2) Uani 1 1 d . . .
H13 H 0.0685 0.0736 0.4916 0.078 Uiso 1 1 calc R . .
C14 C 0.1048(4) 0.1354(6) 0.4429(2) 0.0546(19) Uani 1 1 d . . .
C15 C 0.1621(4) 0.1200(5) 0.4220(2) 0.0503(17) Uani 1 1 d . . .
H15 H 0.1576 0.1633 0.3966 0.060 Uiso 1 1 calc R . .
C16 C 0.0078(5) 0.2624(6) 0.4529(3) 0.070(2) Uani 1 1 d . . .
H16A H 0.0396 0.2425 0.4870 0.084 Uiso 1 1 calc R . .
H16B H -0.0537 0.2407 0.4408 0.084 Uiso 1 1 calc R . .
C17 C -0.3213(7) 0.1304(10) 0.2274(4) 0.128(5) Uani 1 1 d . . .
C18 C -0.3178(6) 0.1712(13) 0.2746(4) 0.175(7) Uani 1 1 d . . .
C19 C -0.3753(7) 0.1226(11) 0.2947(4) 0.159(6) Uani 1 1 d . . .
H19 H -0.4171 0.0722 0.2771 0.191 Uiso 1 1 calc R . .
C20 C -0.3640(8) 0.1566(11) 0.3427(5) 0.154(5) Uani 1 1 d . . .
H20 H -0.3995 0.1285 0.3561 0.184 Uiso 1 1 calc R . .
C21 C -0.3006(7) 0.2307(12) 0.3682(5) 0.184(7) Uani 1 1 d . . .
H21 H -0.2910 0.2498 0.3996 0.220 Uiso 1 1 calc R . .
C22 C -0.2476(6) 0.2798(11) 0.3452(4) 0.147(5) Uani 1 1 d . . .
C23 C -0.2537(5) 0.2443(9) 0.3002(3) 0.118(4) Uani 1 1 d . . .
H23 H -0.2154 0.2695 0.2880 0.141 Uiso 1 1 calc R . .
C24 C -0.1102(4) 0.3620(7) 0.3635(3) 0.076(3) Uani 1 1 d . . .
H24A H -0.1278 0.3950 0.3319 0.092 Uiso 1 1 calc R . .
H24B H -0.0858 0.2938 0.3625 0.092 Uiso 1 1 calc R . .
C25 C -0.2634(6) 0.8664(7) 0.2071(3) 0.077(2) Uani 1 1 d . . .
C26 C -0.2756(5) 0.7697(7) 0.2316(3) 0.077(2) Uani 1 1 d . . .
C27 C -0.3550(6) 0.7154(8) 0.2106(4) 0.106(3) Uani 1 1 d . . .
H27 H -0.4003 0.7405 0.1818 0.127 Uiso 1 1 calc R . .
C28 C -0.3693(8) 0.6275(9) 0.2303(4) 0.141(5) Uani 1 1 d . . .
H28 H -0.4242 0.5942 0.2161 0.169 Uiso 1 1 calc R . .
C29 C -0.3012(8) 0.5878(8) 0.2719(4) 0.125(4) Uani 1 1 d . . .
H29 H -0.3082 0.5246 0.2848 0.150 Uiso 1 1 calc R . .
C30 C -0.2226(7) 0.6426(9) 0.2943(3) 0.091(3) Uani 1 1 d . . .
C31 C -0.2075(6) 0.7323(8) 0.2748(3) 0.087(3) Uani 1 1 d . . .
H31 H -0.1534 0.7672 0.2899 0.104 Uiso 1 1 calc R . .
C32 C -0.0861(5) 0.5774(8) 0.3419(3) 0.116(4) Uani 1 1 d . . .
H32A H -0.0566 0.6376 0.3364 0.139 Uiso 1 1 calc RD . .
H32B H -0.0947 0.5258 0.3170 0.139 Uiso 1 1 calc R . .
C33 C -0.0043(5) 1.0216(6) 0.3120(2) 0.0569(19) Uani 1 1 d . . .
C34 C -0.0409(4) 0.9763(6) 0.3448(2) 0.0502(17) Uani 1 1 d . . .
C35 C -0.1180(5) 1.0139(6) 0.3439(3) 0.071(2) Uani 1 1 d . . .
H35 H -0.1485 1.0683 0.3231 0.085 Uiso 1 1 calc R . .
C36 C -0.1503(6) 0.9691(7) 0.3747(3) 0.083(3) Uani 1 1 d . . .
H36 H -0.2012 0.9961 0.3755 0.100 Uiso 1 1 calc R . .
C37 C -0.1085(6) 0.8874(6) 0.4031(3) 0.072(2) Uani 1 1 d . . .
H37 H -0.1311 0.8580 0.4233 0.086 Uiso 1 1 calc R . .
C38 C -0.0340(5) 0.8475(6) 0.4028(3) 0.0551(18) Uani 1 1 d . . .
C39 C 0.0012(4) 0.8936(5) 0.3746(2) 0.0521(18) Uani 1 1 d . . .
H39 H 0.0541 0.8686 0.3756 0.062 Uiso 1 1 calc R . .
C40 C 0.0577(5) 0.6959(6) 0.4210(3) 0.078(2) Uani 1 1 d . . .
H40A H 0.1195 0.7132 0.4415 0.094 Uiso 1 1 calc R . .
H40B H 0.0464 0.7040 0.3871 0.094 Uiso 1 1 calc RD . .
C41 C 0.4982(6) 0.8064(7) 0.5646(4) 0.078(2) Uani 1 1 d . . .
C42 C 0.4502(5) 0.7132(6) 0.5699(3) 0.070(2) Uani 1 1 d . . .
C43 C 0.4917(6) 0.6491(8) 0.6086(4) 0.110(3) Uani 1 1 d . . .
H43 H 0.5488 0.6654 0.6320 0.132 Uiso 1 1 calc R . .
C44 C 0.4506(8) 0.5592(11) 0.6141(5) 0.166(6) Uani 1 1 d . . .
H44 H 0.4800 0.5156 0.6408 0.200 Uiso 1 1 calc R . .
C45 C 0.3690(9) 0.5358(9) 0.5808(5) 0.146(5) Uani 1 1 d . . .
H45 H 0.3411 0.4766 0.5850 0.176 Uiso 1 1 calc R . .
C46 C 0.3252(6) 0.5969(8) 0.5406(4) 0.089(3) Uani 1 1 d . . .
C47 C 0.3645(5) 0.6864(7) 0.5346(3) 0.080(2) Uani 1 1 d . . .
H47 H 0.3348 0.7286 0.5074 0.096 Uiso 1 1 calc R . .
C48 C 0.1696(5) 0.6026(6) 0.5117(3) 0.077(2) Uani 1 1 d . . .
H48A H 0.1587 0.6769 0.5063 0.092 Uiso 1 1 calc R . .
H48B H 0.1795 0.5859 0.5447 0.092 Uiso 1 1 calc RD . .
C49 C 0.0802(4) 0.4377(6) 0.4837(2) 0.0485(17) Uani 1 1 d . . .
C50 C 0.0136(4) 0.3777(6) 0.4471(3) 0.0534(19) Uani 1 1 d . . .
C51 C -0.0415(4) 0.4268(7) 0.4025(3) 0.063(2) Uani 1 1 d . . .
C52 C -0.0276(5) 0.5300(7) 0.3949(3) 0.062(2) Uani 1 1 d . . .
C53 C 0.0405(5) 0.5863(6) 0.4300(3) 0.0543(18) Uani 1 1 d . . .
C54 C 0.0928(4) 0.5399(6) 0.4745(2) 0.0525(18) Uani 1 1 d . . .
O1 O 0.4465(3) 0.0991(4) 0.53522(18) 0.0693(14) Uani 1 1 d . . .
O2 O 0.4898(3) 0.0215(5) 0.6069(2) 0.093(2) Uani 1 1 d . . .
O1W O -0.1106(5) 1.2249(6) 0.1975(3) 0.152(3) Uani 1 1 d U . .
O3 O 0.2013(3) 0.3270(4) 0.52373(16) 0.0703(15) Uani 1 1 d . . .
O4 O 0.3593(3) -0.0120(4) 0.43483(16) 0.0550(12) Uani 1 1 d . . .
O5 O 0.2596(3) 0.0676(4) 0.37077(15) 0.0526(12) Uani 1 1 d . . .
O6 O 0.0478(3) 0.2158(4) 0.42473(18) 0.0698(14) Uani 1 1 d . . .
O7 O -0.2546(4) 0.1435(5) 0.2210(2) 0.103(2) Uani 1 1 d . . .
O8 O -0.3892(5) 0.0839(8) 0.1999(3) 0.181(4) Uani 1 1 d . . .
O9 O -0.1846(3) 0.3510(6) 0.3731(2) 0.116(3) Uani 1 1 d . . .
O10 O -0.1926(4) 0.9169(4) 0.22673(19) 0.0795(16) Uani 1 1 d . . .
O11 O -0.3277(4) 0.8902(5) 0.1675(2) 0.0980(19) Uani 1 1 d . . .
O12 O -0.1580(5) 0.6031(6) 0.3402(2) 0.133(3) Uani 1 1 d . . .
O13 O 0.0691(3) 0.9912(4) 0.31633(17) 0.0706(15) Uani 1 1 d . . .
O14 O -0.0514(3) 1.0910(4) 0.28233(17) 0.0634(13) Uani 1 1 d . . .
O15 O 0.0024(4) 0.7632(4) 0.43149(19) 0.0762(15) Uani 1 1 d . . .
O16 O 0.5729(3) 0.8238(5) 0.5992(3) 0.115(3) Uani 1 1 d . . .
O18 O 0.2408(4) 0.5724(5) 0.5035(2) 0.112(2) Uani 1 1 d . . .
O17 O 0.4585(4) 0.8580(5) 0.5245(2) 0.0832(17) Uani 1 1 d D . .
H17 H 0.477(6) 0.893(6) 0.505(3) 0.125 Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.101(5) . ?
Mn1 O1 2.101(5) 3_656 ?
Mn1 O17 2.195(5) 3_666 ?
Mn1 O17 2.195(5) 1_545 ?
Mn1 O4 2.324(4) 3_656 ?
Mn1 O4 2.324(4) . ?
Mn2 O2 2.044(5) . ?
Mn2 O8 2.081(6) 4_656 ?
Mn2 O16 2.088(7) 1_545 ?
Mn2 O11 2.108(6) 4_666 ?
Mn2 O5 2.214(4) 3_656 ?
Mn2 O4 2.445(4) 3_656 ?
Mn3 O7 2.110(5) 1_565 ?
Mn3 O13 2.131(4) 2 ?
Mn3 O10 2.148(6) . ?
Mn3 O14 2.176(5) . ?
Mn3 O1W 2.256(8) . ?
Mn3 O5 2.279(4) 2_565 ?
C1 O1 1.254(8) . ?
C1 O2 1.261(8) . ?
C1 C2 1.465(9) . ?
C2 C3 1.372(9) . ?
C2 C7 1.377(8) . ?
C3 C4 1.382(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.409(9) . ?
C5 H5 0.9300 . ?
C6 O3 1.365(7) . ?
C6 C7 1.360(8) . ?
C7 H7 0.9300 . ?
C8 O3 1.407(7) . ?
C8 C49 1.506(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O4 1.238(7) . ?
C9 O5 1.276(7) . ?
C9 C10 1.495(8) . ?
C10 C15 1.358(8) . ?
C10 C11 1.371(9) . ?
C11 C12 1.388(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(9) . ?
C13 H13 0.9300 . ?
C14 O6 1.348(8) . ?
C14 C15 1.379(8) . ?
C15 H15 0.9300 . ?
C16 O6 1.430(7) . ?
C16 C50 1.496(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O8 1.230(11) . ?
C17 O7 1.227(10) . ?
C17 C18 1.508(12) . ?
C18 C23 1.379(13) . ?
C18 C19 1.486(16) . ?
C19 C20 1.457(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.492(15) . ?
C21 H21 0.9300 . ?
C22 O9 1.371(10) . ?
C22 C23 1.402(11) . ?
C23 H23 0.9300 . ?
C24 O9 1.406(7) . ?
C24 C51 1.492(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O11 1.251(9) . ?
C25 O10 1.247(9) . ?
C25 C26 1.507(11) . ?
C26 C27 1.383(11) . ?
C26 C31 1.394(10) . ?
C27 C28 1.347(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.369(12) . ?
C30 O12 1.434(10) . ?
C31 H31 0.9300 . ?
C32 O12 1.227(8) . ?
C32 C52 1.595(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 O13 1.240(8) . ?
C33 O14 1.265(8) . ?
C33 C34 1.502(9) . ?
C34 C35 1.368(9) . ?
C34 C39 1.371(9) . ?
C35 C36 1.395(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.343(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.354(9) . ?
C37 H37 0.9300 . ?
C38 O15 1.354(8) . ?
C38 C39 1.373(8) . ?
C39 H39 0.9300 . ?
C40 O15 1.402(8) . ?
C40 C53 1.484(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 O16 1.251(10) . ?
C41 O17 1.287(9) . ?
C41 C42 1.489(10) . ?
C42 C43 1.353(11) . ?
C42 C47 1.406(10) . ?
C43 C44 1.389(13) . ?
C43 H43 0.9300 . ?
C44 C45 1.330(14) . ?
C44 H44 0.9300 . ?
C45 C46 1.364(13) . ?
C45 H45 0.9300 . ?
C46 C47 1.374(11) . ?
C46 O18 1.404(9) . ?
C47 H47 0.9300 . ?
C48 O18 1.377(7) . ?
C48 C54 1.518(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C54 1.376(9) . ?
C49 C50 1.408(9) . ?
C50 C51 1.411(9) . ?
C51 C52 1.381(10) . ?
C52 C53 1.376(10) . ?
C53 C54 1.382(9) . ?
O4 Mn2 2.445(4) 3_656 ?
O5 Mn2 2.214(4) 3_656 ?
O5 Mn3 2.279(4) 2_545 ?
O7 Mn3 2.110(5) 1_545 ?
O8 Mn2 2.081(6) 4_455 ?
O11 Mn2 2.108(6) 4_465 ?
O13 Mn3 2.131(4) 2 ?
O16 Mn2 2.088(7) 1_565 ?
O17 Mn1 2.195(5) 1_565 ?
O17 H17 0.904(10) . ?

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 180.0 . 3_656 ?
O1 Mn1 O17 86.7(2) . 3_666 ?
O1 Mn1 O17 93.3(2) 3_656 3_666 ?
O1 Mn1 O17 93.3(2) . 1_545 ?
O1 Mn1 O17 86.7(2) 3_656 1_545 ?
O17 Mn1 O17 180.00 3_666 1_545 ?
O1 Mn1 O4 91.36(17) . 3_656 ?
O1 Mn1 O4 88.64(17) 3_656 3_656 ?
O17 Mn1 O4 83.22(19) 3_666 3_656 ?
O17 Mn1 O4 96.78(19) 1_545 3_656 ?
O1 Mn1 O4 88.64(17) . . ?
O1 Mn1 O4 91.36(17) 3_656 . ?
O17 Mn1 O4 96.78(19) 3_666 . ?
O17 Mn1 O4 83.22(19) 1_545 . ?
O4 Mn1 O4 180.000 3_656 . ?
O2 Mn2 O8 92.8(3) . 4_656 ?
O2 Mn2 O16 91.1(2) . 1_545 ?
O8 Mn2 O16 95.4(4) 4_656 1_545 ?
O2 Mn2 O11 93.0(2) . 4_666 ?
O8 Mn2 O11 92.1(3) 4_656 4_666 ?
O16 Mn2 O11 171.3(3) 1_545 4_666 ?
O2 Mn2 O5 149.51(19) . 3_656 ?
O8 Mn2 O5 117.7(2) 4_656 3_656 ?
O16 Mn2 O5 84.6(2) 1_545 3_656 ?
O11 Mn2 O5 87.9(2) 4_666 3_656 ?
O2 Mn2 O4 93.87(18) . 3_656 ?
O8 Mn2 O4 173.3(2) 4_656 3_656 ?
O16 Mn2 O4 83.7(2) 1_545 3_656 ?
O11 Mn2 O4 88.3(2) 4_666 3_656 ?
O5 Mn2 O4 55.67(14) 3_656 3_656 ?
O7 Mn3 O13 170.4(2) 1_565 2 ?
O7 Mn3 O10 92.1(2) 1_565 . ?
O13 Mn3 O10 90.9(2) 2 . ?
O7 Mn3 O14 94.7(2) 1_565 . ?
O13 Mn3 O14 94.28(17) 2 . ?
O10 Mn3 O14 93.5(2) . . ?
O7 Mn3 O1W 86.3(3) 1_565 . ?
O13 Mn3 O1W 91.6(2) 2 . ?
O10 Mn3 O1W 174.5(3) . . ?
O14 Mn3 O1W 81.4(3) . . ?
O7 Mn3 O5 83.51(18) 1_565 2_565 ?
O13 Mn3 O5 87.07(16) 2 2_565 ?
O10 Mn3 O5 96.32(19) . 2_565 ?
O14 Mn3 O5 170.04(19) . 2_565 ?
O1W Mn3 O5 88.7(2) . 2_565 ?
O1 C1 O2 123.0(7) . . ?
O1 C1 C2 119.6(7) . . ?
O2 C1 C2 117.4(6) . . ?
C3 C2 C7 119.9(6) . . ?
C3 C2 C1 120.5(7) . . ?
C7 C2 C1 119.6(6) . . ?
C2 C3 C4 119.5(7) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 121.5(7) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.4(7) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
O3 C6 C7 116.5(5) . . ?
O3 C6 C5 123.4(6) . . ?
C7 C6 C5 120.1(6) . . ?
C6 C7 C2 120.6(6) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
O3 C8 C49 106.3(5) . . ?
O3 C8 H8A 110.5 . . ?
C49 C8 H8A 110.5 . . ?
O3 C8 H8B 110.5 . . ?
C49 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
O4 C9 O5 120.8(6) . . ?
O4 C9 C10 122.4(6) . . ?
O5 C9 C10 116.8(6) . . ?
C15 C10 C11 119.4(6) . . ?
C15 C10 C9 120.6(6) . . ?
C11 C10 C9 120.0(6) . . ?
C10 C11 C12 119.1(7) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 120.3(7) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
O6 C14 C13 126.4(6) . . ?
O6 C14 C15 115.5(6) . . ?
C13 C14 C15 118.1(7) . . ?
C10 C15 C14 122.4(6) . . ?
C10 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
O6 C16 C50 105.8(5) . . ?
O6 C16 H16A 110.6 . . ?
C50 C16 H16A 110.6 . . ?
O6 C16 H16B 110.6 . . ?
C50 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
O8 C17 O7 126.4(9) . . ?
O8 C17 C18 116.9(9) . . ?
O7 C17 C18 116.6(9) . . ?
C23 C18 C19 122.4(9) . . ?
C23 C18 C17 118.0(10) . . ?
C19 C18 C17 119.1(11) . . ?
C20 C19 C18 117.8(10) . . ?
C20 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
C21 C20 C19 119.9(11) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.7(10) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
O9 C22 C23 121.8(9) . . ?
O9 C22 C21 116.4(8) . . ?
C23 C22 C21 121.3(10) . . ?
C18 C23 C22 118.5(9) . . ?
C18 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
O9 C24 C51 109.4(5) . . ?
O9 C24 H24A 109.8 . . ?
C51 C24 H24A 109.8 . . ?
O9 C24 H24B 109.8 . . ?
C51 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
O11 C25 O10 124.7(9) . . ?
O11 C25 C26 115.5(8) . . ?
O10 C25 C26 119.8(8) . . ?
C27 C26 C31 119.0(9) . . ?
C27 C26 C25 119.9(8) . . ?
C31 C26 C25 121.1(8) . . ?
C28 C27 C26 122.6(10) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C29 118.8(11) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 119.4(10) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 122.2(9) . . ?
C29 C30 O12 116.7(10) . . ?
C31 C30 O12 121.1(10) . . ?
C30 C31 C26 117.9(9) . . ?
C30 C31 H31 121.1 . . ?
C26 C31 H31 121.1 . . ?
O12 C32 C52 107.4(8) . . ?
O12 C32 H32A 110.2 . . ?
C52 C32 H32A 110.2 . . ?
O12 C32 H32B 110.2 . . ?
C52 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
O13 C33 O14 125.1(6) . . ?
O13 C33 C34 118.9(7) . . ?
O14 C33 C34 116.1(7) . . ?
C35 C34 C39 119.5(6) . . ?
C35 C34 C33 120.6(7) . . ?
C39 C34 C33 119.8(6) . . ?
C34 C35 C36 118.9(7) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C37 C36 C35 120.5(7) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 120.8(7) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
O15 C38 C37 116.9(7) . . ?
O15 C38 C39 123.6(6) . . ?
C37 C38 C39 119.5(7) . . ?
C38 C39 C34 120.6(6) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
O15 C40 C53 109.8(5) . . ?
O15 C40 H40A 109.7 . . ?
C53 C40 H40A 109.7 . . ?
O15 C40 H40B 109.7 . . ?
C53 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
O16 C41 O17 128.0(8) . . ?
O16 C41 C42 116.1(8) . . ?
O17 C41 C42 115.8(8) . . ?
C43 C42 C47 118.6(8) . . ?
C43 C42 C41 119.1(8) . . ?
C47 C42 C41 122.1(8) . . ?
C42 C43 C44 121.1(10) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 119.6(11) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 121.4(11) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 O18 123.2(10) . . ?
C47 C46 O18 116.8(10) . . ?
C46 C47 C42 119.3(9) . . ?
C46 C47 H47 120.4 . . ?
C42 C47 H47 120.4 . . ?
O18 C48 C54 103.5(6) . . ?
O18 C48 H48A 111.1 . . ?
C54 C48 H48A 111.1 . . ?
O18 C48 H48B 111.1 . . ?
C54 C48 H48B 111.1 . . ?
H48A C48 H48B 109.0 . . ?
C54 C49 C50 119.9(6) . . ?
C54 C49 C8 121.7(7) . . ?
C50 C49 C8 118.4(7) . . ?
C51 C50 C49 118.2(7) . . ?
C51 C50 C16 120.3(7) . . ?
C49 C50 C16 121.1(7) . . ?
C50 C51 C52 120.2(7) . . ?
C50 C51 C24 117.9(8) . . ?
C52 C51 C24 121.9(8) . . ?
C53 C52 C51 121.0(7) . . ?
C53 C52 C32 121.1(8) . . ?
C51 C52 C32 117.5(8) . . ?
C52 C53 C54 119.2(7) . . ?
C52 C53 C40 121.0(7) . . ?
C54 C53 C40 119.9(7) . . ?
C49 C54 C53 121.4(7) . . ?
C49 C54 C48 120.5(7) . . ?
C53 C54 C48 117.9(7) . . ?
C1 O1 Mn1 129.9(5) . . ?
C1 O2 Mn2 137.5(5) . . ?
C6 O3 C8 119.0(5) . . ?
C9 O4 Mn1 145.3(4) . . ?
C9 O4 Mn2 86.9(4) . 3_656 ?
Mn1 O4 Mn2 103.95(15) . 3_656 ?
C9 O5 Mn2 96.6(4) . 3_656 ?
C9 O5 Mn3 147.0(4) . 2_545 ?
Mn2 O5 Mn3 101.92(16) 3_656 2_545 ?
C14 O6 C16 120.4(6) . . ?
C17 O7 Mn3 143.7(8) . 1_545 ?
C17 O8 Mn2 111.7(6) . 4_455 ?
C22 O9 C24 116.6(6) . . ?
C25 O10 Mn3 131.2(6) . . ?
C25 O11 Mn2 132.2(6) . 4_465 ?
C32 O12 C30 116.2(8) . . ?
C33 O13 Mn3 128.2(5) . 2 ?
C33 O14 Mn3 126.4(4) . . ?
C38 O15 C40 119.9(5) . . ?
C41 O16 Mn2 126.4(6) . 1_565 ?
C48 O18 C46 115.9(6) . . ?
C41 O17 Mn1 129.8(6) . 1_565 ?
C41 O17 H17 135(6) . . ?
Mn1 O17 H17 27(6) 1_565 . ?

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
O1 C1 C2 C3 -164.5(7) . . . . ?
O2 C1 C2 C3 16.6(11) . . . . ?
O1 C1 C2 C7 16.1(10) . . . . ?
O2 C1 C2 C7 -162.8(7) . . . . ?
C7 C2 C3 C4 -1.2(11) . . . . ?
C1 C2 C3 C4 179.4(7) . . . . ?
C2 C3 C4 C5 0.3(13) . . . . ?
C3 C4 C5 C6 1.5(13) . . . . ?
C4 C5 C6 O3 179.4(7) . . . . ?
C4 C5 C6 C7 -2.5(12) . . . . ?
O3 C6 C7 C2 179.9(6) . . . . ?
C5 C6 C7 C2 1.6(11) . . . . ?
C3 C2 C7 C6 0.3(11) . . . . ?
C1 C2 C7 C6 179.6(6) . . . . ?
O4 C9 C10 C15 155.8(7) . . . . ?
O5 C9 C10 C15 -21.1(9) . . . . ?
O4 C9 C10 C11 -23.3(10) . . . . ?
O5 C9 C10 C11 159.7(6) . . . . ?
C15 C10 C11 C12 3.8(10) . . . . ?
C9 C10 C11 C12 -177.1(6) . . . . ?
C10 C11 C12 C13 -2.6(11) . . . . ?
C11 C12 C13 C14 -1.7(12) . . . . ?
C12 C13 C14 O6 -177.3(7) . . . . ?
C12 C13 C14 C15 4.5(11) . . . . ?
C11 C10 C15 C14 -0.9(10) . . . . ?
C9 C10 C15 C14 -180.0(6) . . . . ?
O6 C14 C15 C10 178.3(6) . . . . ?
C13 C14 C15 C10 -3.3(10) . . . . ?
O8 C17 C18 C23 -164.5(13) . . . . ?
O7 C17 C18 C23 18.2(19) . . . . ?
O8 C17 C18 C19 23(2) . . . . ?
O7 C17 C18 C19 -154.5(12) . . . . ?
C23 C18 C19 C20 2(2) . . . . ?
C17 C18 C19 C20 174.0(12) . . . . ?
C18 C19 C20 C21 -1(2) . . . . ?
C19 C20 C21 C22 3(2) . . . . ?
C20 C21 C22 O9 -178.6(12) . . . . ?
C20 C21 C22 C23 -7(2) . . . . ?
C19 C18 C23 C22 -5(2) . . . . ?
C17 C18 C23 C22 -177.6(12) . . . . ?
O9 C22 C23 C18 178.8(11) . . . . ?
C21 C22 C23 C18 7.8(19) . . . . ?
O11 C25 C26 C27 -1.5(12) . . . . ?
O10 C25 C26 C27 178.1(8) . . . . ?
O11 C25 C26 C31 177.2(8) . . . . ?
O10 C25 C26 C31 -3.2(12) . . . . ?
C31 C26 C27 C28 0.1(16) . . . . ?
C25 C26 C27 C28 178.8(10) . . . . ?
C26 C27 C28 C29 -2.6(19) . . . . ?
C27 C28 C29 C30 4.7(19) . . . . ?
C28 C29 C30 C31 -4.4(17) . . . . ?
C28 C29 C30 O12 173.4(10) . . . . ?
C29 C30 C31 C26 1.9(14) . . . . ?
O12 C30 C31 C26 -175.9(7) . . . . ?
C27 C26 C31 C30 0.3(13) . . . . ?
C25 C26 C31 C30 -178.4(8) . . . . ?
O13 C33 C34 C35 174.6(7) . . . . ?
O14 C33 C34 C35 -3.7(10) . . . . ?
O13 C33 C34 C39 -8.2(10) . . . . ?
O14 C33 C34 C39 173.5(6) . . . . ?
C39 C34 C35 C36 2.2(11) . . . . ?
C33 C34 C35 C36 179.4(7) . . . . ?
C34 C35 C36 C37 -3.0(13) . . . . ?
C35 C36 C37 C38 0.5(13) . . . . ?
C36 C37 C38 O15 -178.1(7) . . . . ?
C36 C37 C38 C39 2.6(12) . . . . ?
O15 C38 C39 C34 177.4(6) . . . . ?
C37 C38 C39 C34 -3.4(10) . . . . ?
C35 C34 C39 C38 0.9(10) . . . . ?
C33 C34 C39 C38 -176.3(6) . . . . ?
O16 C41 C42 C43 -5.6(12) . . . . ?
O17 C41 C42 C43 173.1(8) . . . . ?
O16 C41 C42 C47 177.9(8) . . . . ?
O17 C41 C42 C47 -3.4(12) . . . . ?
C47 C42 C43 C44 -1.0(16) . . . . ?
C41 C42 C43 C44 -177.6(10) . . . . ?
C42 C43 C44 C45 0(2) . . . . ?
C43 C44 C45 C46 2(2) . . . . ?
C44 C45 C46 C47 -1.8(19) . . . . ?
C44 C45 C46 O18 176.8(11) . . . . ?
C45 C46 C47 C42 0.5(14) . . . . ?
O18 C46 C47 C42 -178.2(7) . . . . ?
C43 C42 C47 C46 0.8(12) . . . . ?
C41 C42 C47 C46 177.4(7) . . . . ?
O3 C8 C49 C54 -99.5(7) . . . . ?
O3 C8 C49 C50 78.5(7) . . . . ?
C54 C49 C50 C51 -3.1(8) . . . . ?
C8 C49 C50 C51 178.8(5) . . . . ?
C54 C49 C50 C16 169.9(5) . . . . ?
C8 C49 C50 C16 -8.1(8) . . . . ?
O6 C16 C50 C51 72.7(7) . . . . ?
O6 C16 C50 C49 -100.2(7) . . . . ?
C49 C50 C51 C52 2.2(9) . . . . ?
C16 C50 C51 C52 -170.9(6) . . . . ?
C49 C50 C51 C24 178.3(5) . . . . ?
C16 C50 C51 C24 5.2(8) . . . . ?
O9 C24 C51 C50 80.6(8) . . . . ?
O9 C24 C51 C52 -103.3(8) . . . . ?
C50 C51 C52 C53 1.0(9) . . . . ?
C24 C51 C52 C53 -174.9(6) . . . . ?
C50 C51 C52 C32 174.2(6) . . . . ?
C24 C51 C52 C32 -1.8(9) . . . . ?
O12 C32 C52 C53 -104.2(9) . . . . ?
O12 C32 C52 C51 82.6(10) . . . . ?
C51 C52 C53 C54 -3.3(9) . . . . ?
C32 C52 C53 C54 -176.2(6) . . . . ?
C51 C52 C53 C40 177.4(6) . . . . ?
C32 C52 C53 C40 4.5(9) . . . . ?
O15 C40 C53 C52 84.3(8) . . . . ?
O15 C40 C53 C54 -95.0(7) . . . . ?
C50 C49 C54 C53 0.9(9) . . . . ?
C8 C49 C54 C53 178.9(5) . . . . ?
C50 C49 C54 C48 -174.3(5) . . . . ?
C8 C49 C54 C48 3.6(8) . . . . ?
C52 C53 C54 C49 2.3(9) . . . . ?
C40 C53 C54 C49 -178.4(6) . . . . ?
C52 C53 C54 C48 177.7(5) . . . . ?
C40 C53 C54 C48 -3.0(9) . . . . ?
O18 C48 C54 C49 81.3(7) . . . . ?
O18 C48 C54 C53 -94.1(7) . . . . ?
O2 C1 O1 Mn1 11.9(11) . . . . ?
C2 C1 O1 Mn1 -166.9(4) . . . . ?
O1 Mn1 O1 C1 91(100) 3_656 . . . ?
O17 Mn1 O1 C1 -142.0(6) 3_666 . . . ?
O17 Mn1 O1 C1 38.0(6) 1_545 . . . ?
O4 Mn1 O1 C1 -58.9(6) 3_656 . . . ?
O4 Mn1 O1 C1 121.1(6) . . . . ?
O1 C1 O2 Mn2 44.8(12) . . . . ?
C2 C1 O2 Mn2 -136.3(6) . . . . ?
O8 Mn2 O2 C1 155.2(9) 4_656 . . . ?
O16 Mn2 O2 C1 -109.4(8) 1_545 . . . ?
O11 Mn2 O2 C1 62.9(8) 4_666 . . . ?
O5 Mn2 O2 C1 -28.1(11) 3_656 . . . ?
O4 Mn2 O2 C1 -25.6(8) 3_656 . . . ?
C7 C6 O3 C8 174.4(6) . . . . ?
C5 C6 O3 C8 -7.4(10) . . . . ?
C49 C8 O3 C6 176.9(6) . . . . ?
O5 C9 O4 Mn1 112.8(7) . . . . ?
C10 C9 O4 Mn1 -64.0(10) . . . . ?
O5 C9 O4 Mn2 2.7(6) . . . 3_656 ?
C10 C9 O4 Mn2 -174.2(6) . . . 3_656 ?
O1 Mn1 O4 C9 21.8(7) . . . . ?
O1 Mn1 O4 C9 -158.2(7) 3_656 . . . ?
O17 Mn1 O4 C9 -64.7(7) 3_666 . . . ?
O17 Mn1 O4 C9 115.3(7) 1_545 . . . ?
O4 Mn1 O4 C9 -125(38) 3_656 . . . ?
O1 Mn1 O4 Mn2 126.81(19) . . . 3_656 ?
O1 Mn1 O4 Mn2 -53.19(19) 3_656 . . 3_656 ?
O17 Mn1 O4 Mn2 40.3(2) 3_666 . . 3_656 ?
O17 Mn1 O4 Mn2 -139.7(2) 1_545 . . 3_656 ?
O4 Mn1 O4 Mn2 -20(38) 3_656 . . 3_656 ?
O4 C9 O5 Mn2 -2.9(7) . . . 3_656 ?
C10 C9 O5 Mn2 174.1(5) . . . 3_656 ?
O4 C9 O5 Mn3 121.2(7) . . . 2_545 ?
C10 C9 O5 Mn3 -61.8(10) . . . 2_545 ?
C13 C14 O6 C16 23.6(10) . . . . ?
C15 C14 O6 C16 -158.2(6) . . . . ?
C50 C16 O6 C14 135.9(6) . . . . ?
O8 C17 O7 Mn3 -56(2) . . . 1_545 ?
C18 C17 O7 Mn3 120.7(12) . . . 1_545 ?
O7 C17 O8 Mn2 -3.8(19) . . . 4_455 ?
C18 C17 O8 Mn2 179.2(10) . . . 4_455 ?
C23 C22 O9 C24 -19.6(16) . . . . ?
C21 C22 O9 C24 151.8(10) . . . . ?
C51 C24 O9 C22 -169.7(9) . . . . ?
O11 C25 O10 Mn3 7.7(13) . . . . ?
C26 C25 O10 Mn3 -171.8(5) . . . . ?
O7 Mn3 O10 C25 62.4(7) 1_565 . . . ?
O13 Mn3 O10 C25 -108.4(7) 2 . . . ?
O14 Mn3 O10 C25 157.3(7) . . . . ?
O1W Mn3 O10 C25 135(2) . . . . ?
O5 Mn3 O10 C25 -21.2(7) 2_565 . . . ?
O10 C25 O11 Mn2 -37.1(13) . . . 4_465 ?
C26 C25 O11 Mn2 142.5(6) . . . 4_465 ?
C52 C32 O12 C30 -176.7(8) . . . . ?
C29 C30 O12 C32 119.2(11) . . . . ?
C31 C30 O12 C32 -62.9(13) . . . . ?
O14 C33 O13 Mn3 16.8(10) . . . 2 ?
C34 C33 O13 Mn3 -161.4(4) . . . 2 ?
O13 C33 O14 Mn3 92.5(8) . . . . ?
C34 C33 O14 Mn3 -89.3(7) . . . . ?
O7 Mn3 O14 C33 124.2(6) 1_565 . . . ?
O13 Mn3 O14 C33 -59.3(6) 2 . . . ?
O10 Mn3 O14 C33 31.9(5) . . . . ?
O1W Mn3 O14 C33 -150.2(6) . . . . ?
O5 Mn3 O14 C33 -156.8(8) 2_565 . . . ?
C37 C38 O15 C40 157.3(7) . . . . ?
C39 C38 O15 C40 -23.5(10) . . . . ?
C53 C40 O15 C38 -141.4(7) . . . . ?
O17 C41 O16 Mn2 52.5(13) . . . 1_565 ?
C42 C41 O16 Mn2 -129.0(7) . . . 1_565 ?
C54 C48 O18 C46 -164.1(8) . . . . ?
C45 C46 O18 C48 84.4(12) . . . . ?
C47 C46 O18 C48 -96.9(9) . . . . ?
O16 C41 O17 Mn1 -2.4(14) . . . 1_565 ?
C42 C41 O17 Mn1 179.1(5) . . . 1_565 ?

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
O17 H17 O1 0.904(10) 2.13(4) 2.949(6) 150(8) 3_666
O17 H17 O4 0.904(10) 2.49(8) 3.002(7) 116(7) 1_565

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.084
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.147 0.750 32 6 ' '
2 0.868 0.500 0.626 1461 273 ' '
3 0.750 0.853 0.250 32 6 ' '
_platon_squeeze_details          
;
one free ethanol and two lattice water molecules were removed from the 
asymmetric unit by the SQUEEZE process.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-2
_database_code_depnum_ccdc_archive 'CCDC 1045518'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H52 Mn3 N4 O18'
_chemical_formula_sum            'C78 H52 Mn3 N4 O18'
_chemical_formula_weight         1498.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   11.4610(12)
_cell_length_b                   12.1260(14)
_cell_length_c                   13.130(2)
_cell_angle_alpha                99.683(4)
_cell_angle_beta                 106.979(3)
_cell_angle_gamma                99.307(5)
_cell_volume                     1676.8(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2585
_cell_measurement_theta_min      3.2448
_cell_measurement_theta_max      29.1555

_exptl_crystal_description       strip
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             767
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8781
_exptl_absorpt_correction_T_max  0.9163
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11255
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         25.35
_reflns_number_total             6122
_reflns_number_gt                4020
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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.

For  C5, C6 and C5' atoms, some anisotropic displacement ellipsoids were rather 
elongated which led us to use the ISOR restraint.
;

_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)+(0.0772P)²+0.8323P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6122
_refine_ls_number_parameters     530
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1663
_refine_ls_wR_factor_gt          0.1440
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.031
_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 0.71357(6) -0.14146(6) 0.24680(5) 0.0420(2) Uani 1 1 d . . .
Mn2 Mn 1.0000 0.0000 0.5000 0.0441(3) Uani 1 2 d S . .
C1 C 0.9209(7) 0.5716(5) 0.7952(4) 0.0699(18) Uani 1 1 d . . .
H1A H 0.9586 0.6523 0.8075 0.084 Uiso 1 1 calc R A 1
H1B H 0.9526 0.5295 0.7435 0.084 Uiso 1 1 calc R A 1
C2 C 0.7621(13) 0.5734(9) 0.6491(8) 0.073(4) Uani 0.490(5) 1 d P B 1
C3 C 0.8154(11) 0.6618(8) 0.6089(7) 0.054(3) Uani 0.490(5) 1 d P B 1
H3 H 0.8884 0.7149 0.6528 0.065 Uiso 0.490(5) 1 calc PR B 1
C4 C 0.7570(13) 0.6685(8) 0.5022(7) 0.058(3) Uani 0.490(5) 1 d P B 1
C5 C 0.6458(15) 0.5852(11) 0.4408(11) 0.107(5) Uani 0.490(5) 1 d PU B 1
H5 H 0.6046 0.5900 0.3698 0.129 Uiso 0.490(5) 1 calc PR B 1
C6 C 0.5957(12) 0.4984(11) 0.4799(11) 0.127(6) Uani 0.490(5) 1 d PU B 1
H6 H 0.5323 0.4376 0.4327 0.152 Uiso 0.490(5) 1 calc PRD B 1
C7 C 0.638(2) 0.5016(12) 0.5854(11) 0.151(9) Uani 0.490(5) 1 d P B 1
H7 H 0.5907 0.4594 0.6183 0.181 Uiso 0.490(5) 1 calc PR B 1
O3 O 0.8125(8) 0.5583(7) 0.7546(6) 0.070(2) Uani 0.490(5) 1 d P B 1
C2' C 0.9471(14) 0.5666(9) 0.6259(7) 0.084(4) Uani 0.510(5) 1 d P B 2
C3' C 0.9165(10) 0.6613(7) 0.5924(7) 0.047(2) Uani 0.510(5) 1 d P B 2
H3' H 0.9318 0.7302 0.6428 0.056 Uiso 0.510(5) 1 calc PR B 2
C4' C 0.8626(13) 0.6533(8) 0.4829(7) 0.070(4) Uani 0.510(5) 1 d P B 2
C5' C 0.8456(15) 0.5480(11) 0.4087(10) 0.102(4) Uani 0.510(5) 1 d PU B 2
H5' H 0.8077 0.5424 0.3344 0.123 Uiso 0.510(5) 1 calc PR B 2
C6' C 0.883(2) 0.4541(10) 0.4415(9) 0.183(12) Uani 0.510(5) 1 d P B 2
H6' H 0.8724 0.3861 0.3916 0.219 Uiso 0.510(5) 1 calc PR B 2
C7' C 0.936(2) 0.4658(11) 0.5522(10) 0.177(11) Uani 0.510(5) 1 d P B 2
H7' H 0.9642 0.4050 0.5782 0.213 Uiso 0.510(5) 1 calc PR B 2
O3' O 0.9987(7) 0.5681(5) 0.7381(4) 0.060(2) Uani 0.510(5) 1 d P B 2
C8 C 0.8150(6) 0.7622(4) 0.4492(4) 0.0630(14) Uani 1 1 d . . .
C9 C 0.9649(4) 0.5352(3) 0.9022(3) 0.0419(10) Uani 1 1 d . . .
C10 C 0.9466(4) 0.4188(3) 0.9015(3) 0.0392(10) Uani 1 1 d . . .
C11 C 0.9800(4) 0.3836(3) 0.9996(3) 0.0378(10) Uani 1 1 d . . .
C12 C 0.8923(4) 0.3308(4) 0.7940(3) 0.0486(11) Uani 1 1 d . B .
H12A H 0.9124 0.3626 0.7366 0.058 Uiso 1 1 calc R . .
H12B H 0.9271 0.2634 0.7996 0.058 Uiso 1 1 calc R . .
C13 C 0.6939(4) 0.2375(4) 0.6659(4) 0.0466(11) Uani 1 1 d . B .
C14 C 0.5660(5) 0.2270(4) 0.6357(4) 0.0681(15) Uani 1 1 d . . .
H14 H 0.5302 0.2606 0.6845 0.082 Uiso 1 1 calc R . .
C15 C 0.4925(6) 0.1661(6) 0.5324(5) 0.092(2) Uani 1 1 d . . .
H15 H 0.4064 0.1598 0.5106 0.110 Uiso 1 1 calc R . .
C16 C 0.5455(5) 0.1139(5) 0.4607(4) 0.0810(18) Uani 1 1 d . . .
H16 H 0.4947 0.0725 0.3911 0.097 Uiso 1 1 calc R . .
C17 C 0.6713(4) 0.1227(4) 0.4911(4) 0.0515(12) Uani 1 1 d . . .
C18 C 0.7460(4) 0.1852(3) 0.5942(3) 0.0432(10) Uani 1 1 d . . .
H18 H 0.8322 0.1921 0.6154 0.052 Uiso 1 1 calc R . .
C19 C 0.7296(5) 0.0581(4) 0.4191(4) 0.0539(12) Uani 1 1 d . . .
C20 C 0.9547(5) 0.2578(4) 1.0006(4) 0.0545(12) Uani 1 1 d . . .
H20A H 0.9200 0.2459 1.0580 0.065 Uiso 1 1 calc R B .
H20B H 0.8947 0.2138 0.9311 0.065 Uiso 1 1 calc R . .
C21 C 1.0953(5) 0.1537(3) 1.0944(3) 0.0427(11) Uani 1 1 d . . .
C22 C 1.2200(5) 0.1580(4) 1.1444(4) 0.0582(13) Uani 1 1 d . B .
H22 H 1.2809 0.2003 1.1238 0.070 Uiso 1 1 calc R . .
C23 C 1.2535(5) 0.0993(5) 1.2247(5) 0.0703(15) Uani 1 1 d . . .
H23 H 1.3378 0.1020 1.2583 0.084 Uiso 1 1 calc R B .
C24 C 1.1651(5) 0.0360(4) 1.2573(4) 0.0569(13) Uani 1 1 d . B .
H24 H 1.1895 -0.0014 1.3136 0.068 Uiso 1 1 calc R . .
C25 C 1.0406(4) 0.0295(3) 1.2049(3) 0.0375(10) Uani 1 1 d . . .
C26 C 1.0056(4) 0.0867(3) 1.1218(3) 0.0382(10) Uani 1 1 d . B .
H26 H 0.9213 0.0798 1.0845 0.046 Uiso 1 1 calc R . .
C27 C 0.9400(5) -0.0360(3) 1.2373(4) 0.0451(11) Uani 1 1 d . B .
C28 C 0.7408(6) -0.3855(4) 0.1161(6) 0.0741(16) Uani 1 1 d . . .
H28 H 0.8019 -0.3837 0.1815 0.089 Uiso 1 1 calc R . .
C29 C 0.7224(7) -0.4738(5) 0.0241(8) 0.093(2) Uani 1 1 d . . .
H29 H 0.7691 -0.5299 0.0293 0.112 Uiso 1 1 calc R . .
C30 C 0.6365(8) -0.4752(6) -0.0704(7) 0.099(2) Uani 1 1 d . . .
H30 H 0.6250 -0.5319 -0.1319 0.119 Uiso 1 1 calc R . .
C31 C 0.5645(6) -0.3940(5) -0.0785(5) 0.0729(17) Uani 1 1 d . . .
C32 C 0.4707(8) -0.3876(7) -0.1767(5) 0.104(3) Uani 1 1 d . . .
H32 H 0.4579 -0.4401 -0.2415 0.124 Uiso 1 1 calc R . .
C33 C 0.4026(8) -0.3102(7) -0.1779(5) 0.104(2) Uani 1 1 d . . .
H33 H 0.3432 -0.3091 -0.2433 0.125 Uiso 1 1 calc R . .
C34 C 0.4178(5) -0.2284(5) -0.0818(4) 0.0665(15) Uani 1 1 d . . .
C35 C 0.3442(6) -0.1458(6) -0.0784(6) 0.0842(19) Uani 1 1 d . . .
H35 H 0.2841 -0.1413 -0.1419 0.101 Uiso 1 1 calc R . .
C36 C 0.3615(6) -0.0742(5) 0.0169(6) 0.0821(18) Uani 1 1 d . . .
H36 H 0.3113 -0.0216 0.0210 0.099 Uiso 1 1 calc R . .
C37 C 0.4549(5) -0.0795(4) 0.1088(5) 0.0666(14) Uani 1 1 d . . .
H37 H 0.4667 -0.0281 0.1741 0.080 Uiso 1 1 calc R . .
C38 C 0.5105(4) -0.2288(4) 0.0158(3) 0.0460(11) Uani 1 1 d . . .
C39 C 0.5862(5) -0.3113(4) 0.0174(4) 0.0489(12) Uani 1 1 d . . .
N1 N 0.6755(4) -0.3056(3) 0.1136(3) 0.0484(9) Uani 1 1 d . . .
N2 N 0.5294(3) -0.1537(3) 0.1102(3) 0.0471(9) Uani 1 1 d . . .
O1 O 1.0692(3) 0.2208(2) 1.0191(2) 0.0500(8) Uani 1 1 d . B .
O2 O 0.7606(3) 0.3005(3) 0.7691(2) 0.0537(8) Uani 1 1 d . . .
O4 O 0.7418(4) 0.7533(4) 0.3540(3) 0.0871(14) Uani 1 1 d . . .
O5 O 0.8864(4) 0.8456(3) 0.5088(3) 0.0729(11) Uani 1 1 d . . .
O6 O 0.6580(3) -0.0085(3) 0.3312(3) 0.0795(12) Uani 1 1 d . . .
O7 O 0.8449(3) 0.0736(3) 0.4486(3) 0.0706(10) Uani 1 1 d . . .
O8 O 0.8287(3) -0.0484(3) 1.1783(3) 0.0560(8) Uani 1 1 d . . .
O9 O 0.9684(3) -0.0775(3) 1.3202(2) 0.0582(9) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O4 2.046(3) 1_545 ?
Mn1 O6 2.092(4) . ?
Mn1 O8 2.092(3) 1_554 ?
Mn1 N2 2.301(4) . ?
Mn1 N1 2.305(4) . ?
Mn2 O7 2.104(4) 2_756 ?
Mn2 O7 2.104(4) . ?
Mn2 O5 2.141(3) 1_545 ?
Mn2 O5 2.141(3) 2_766 ?
Mn2 O9 2.288(3) 2_757 ?
Mn2 O9 2.288(3) 1_554 ?
C1 O3 1.172(9) . ?
C1 O3' 1.324(8) . ?
C1 C9 1.513(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 O3 1.392(12) . ?
C2 C3 1.404(14) . ?
C2 C7 1.46(2) . ?
C3 C4 1.387(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.416(17) . ?
C4 C8 1.584(12) . ?
C5 C6 1.364(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.319(18) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C2' C3' 1.359(13) . ?
C2' C7' 1.387(16) . ?
C2' O3' 1.414(10) . ?
C3' C4' 1.368(12) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.418(16) . ?
C4' C8 1.589(13) . ?
C5' C6' 1.370(18) . ?
C5' H5' 0.9300 . ?
C6' C7' 1.374(16) . ?
C6' H6' 0.9300 . ?
C7' H7' 0.9300 . ?
C8 O5 1.182(6) . ?
C8 O4 1.261(6) . ?
C9 C11 1.388(6) 2_767 ?
C9 C10 1.392(6) . ?
C10 C11 1.392(5) . ?
C10 C12 1.511(6) . ?
C11 C9 1.388(6) 2_767 ?
C11 C20 1.509(6) . ?
C12 O2 1.418(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O2 1.365(5) . ?
C13 C18 1.376(6) . ?
C13 C14 1.379(7) . ?
C14 C15 1.375(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(6) . ?
C17 C19 1.497(6) . ?
C18 H18 0.9300 . ?
C19 O7 1.236(6) . ?
C19 O6 1.256(5) . ?
C20 O1 1.422(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C26 1.374(6) . ?
C21 C22 1.376(6) . ?
C21 O1 1.381(5) . ?
C22 C23 1.367(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(5) . ?
C25 C27 1.497(6) . ?
C26 H26 0.9300 . ?
C27 O8 1.253(6) . ?
C27 O9 1.255(5) . ?
C28 N1 1.315(6) . ?
C28 C29 1.412(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.335(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(10) . ?
C30 H30 0.9300 . ?
C31 C39 1.402(7) . ?
C31 C32 1.441(10) . ?
C32 C33 1.313(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.415(9) . ?
C33 H33 0.9300 . ?
C34 C38 1.407(7) . ?
C34 C35 1.413(9) . ?
C35 C36 1.339(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.379(7) . ?
C36 H36 0.9300 . ?
C37 N2 1.336(6) . ?
C37 H37 0.9300 . ?
C38 N2 1.346(5) . ?
C38 C39 1.425(7) . ?
C39 N1 1.357(6) . ?
O4 Mn1 2.046(3) 1_565 ?
O5 Mn2 2.141(3) 1_565 ?
O8 Mn1 2.092(3) 1_556 ?
O9 Mn2 2.288(3) 1_556 ?

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
O4 Mn1 O6 102.26(18) 1_545 . ?
O4 Mn1 O8 134.16(16) 1_545 1_554 ?
O6 Mn1 O8 100.60(15) . 1_554 ?
O4 Mn1 N2 125.91(14) 1_545 . ?
O6 Mn1 N2 83.84(14) . . ?
O8 Mn1 N2 95.57(14) 1_554 . ?
O4 Mn1 N1 85.22(15) 1_545 . ?
O6 Mn1 N1 153.06(15) . . ?
O8 Mn1 N1 91.86(12) 1_554 . ?
N2 Mn1 N1 71.15(14) . . ?
O7 Mn2 O7 180 2_756 . ?
O7 Mn2 O5 87.33(16) 2_756 1_545 ?
O7 Mn2 O5 92.67(16) . 1_545 ?
O7 Mn2 O5 92.67(16) 2_756 2_766 ?
O7 Mn2 O5 87.33(16) . 2_766 ?
O5 Mn2 O5 180 1_545 2_766 ?
O7 Mn2 O9 88.42(13) 2_756 2_757 ?
O7 Mn2 O9 91.58(13) . 2_757 ?
O5 Mn2 O9 90.46(12) 1_545 2_757 ?
O5 Mn2 O9 89.54(12) 2_766 2_757 ?
O7 Mn2 O9 91.58(13) 2_756 1_554 ?
O7 Mn2 O9 88.42(13) . 1_554 ?
O5 Mn2 O9 89.54(12) 1_545 1_554 ?
O5 Mn2 O9 90.46(12) 2_766 1_554 ?
O9 Mn2 O9 180 2_757 1_554 ?
O3 C1 O3' 122.9(6) . . ?
O3 C1 C9 116.6(6) . . ?
O3' C1 C9 114.1(6) . . ?
O3 C1 H1A 108.1 . . ?
O3' C1 H1A 78.3 . . ?
C9 C1 H1A 108.1 . . ?
O3 C1 H1B 108.1 . . ?
O3' C1 H1B 29.4 . . ?
C9 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
O3 C2 C3 123.6(10) . . ?
O3 C2 C7 115.9(10) . . ?
C3 C2 C7 120 . . ?
C4 C3 C2 118.6(10) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 117.3(10) . . ?
C3 C4 C8 121.5(9) . . ?
C5 C4 C8 121.1(8) . . ?
C6 C5 C4 123.7(12) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C7 C6 C5 119.3(14) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C2 117.9(13) . . ?
C6 C7 H7 121.0 . . ?
C2 C7 H7 121.0 . . ?
C1 O3 C2 120.8(9) . . ?
C3' C2' C7' 121.9(9) . . ?
C3' C2' O3' 121.4(8) . . ?
C7' C2' O3' 116.6(10) . . ?
C2' C3' C4' 118.7(9) . . ?
C2' C3' H3' 120.7 . . ?
C4' C3' H3' 120.7 . . ?
C3' C4' C5' 118.7(10) . . ?
C3' C4' C8 116.6(9) . . ?
C5' C4' C8 124.6(8) . . ?
C6' C5' C4' 122.9(11) . . ?
C6' C5' H5' 118.6 . . ?
C4' C5' H5' 118.6 . . ?
C5' C6' C7' 116.4(12) . . ?
C5' C6' H6' 121.8 . . ?
C7' C6' H6' 121.8 . . ?
C6' C7' C2' 121.2(12) . . ?
C6' C7' H7' 119.4 . . ?
C2' C7' H7' 119.4 . . ?
C1 O3' C2' 115.9(9) . . ?
O5 C8 O4 127.3(5) . . ?
O5 C8 C4 117.8(5) . . ?
O4 C8 C4 109.1(6) . . ?
O5 C8 C4' 108.3(6) . . ?
O4 C8 C4' 120 . . ?
C4 C8 C4' 50.0(6) . . ?
C11 C9 C10 120.1(3) 2_767 . ?
C11 C9 C1 120.7(4) 2_767 . ?
C10 C9 C1 119.1(4) . . ?
C9 C10 C11 120 . . ?
C9 C10 C12 119.8(4) . . ?
C11 C10 C12 120.2(4) . . ?
C9 C11 C10 119.8(3) 2_767 . ?
C9 C11 C20 119.5(4) 2_767 . ?
C10 C11 C20 120.6(4) . . ?
O2 C12 C10 108.2(4) . . ?
O2 C12 H12A 110.1 . . ?
C10 C12 H12A 110.1 . . ?
O2 C12 H12B 110.1 . . ?
C10 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
O2 C13 C18 124.3(4) . . ?
O2 C13 C14 115.5(4) . . ?
C18 C13 C14 120.2(4) . . ?
C15 C14 C13 119.0(5) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 120.5(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 C19 121.5(4) . . ?
C18 C17 C19 119.1(4) . . ?
C13 C18 C17 120.5(4) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
O7 C19 O6 123.5(4) . . ?
O7 C19 C17 118.6(4) . . ?
O6 C19 C17 117.8(5) . . ?
O1 C20 C11 108.7(4) . . ?
O1 C20 H20A 110.0 . . ?
C11 C20 H20A 110.0 . . ?
O1 C20 H20B 110.0 . . ?
C11 C20 H20B 110.0 . . ?
H20A C20 H20B 108.3 . . ?
C26 C21 C22 119.9(4) . . ?
C26 C21 O1 124.1(4) . . ?
C22 C21 O1 116.0(4) . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 121.6(5) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 118.8(4) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 C27 121.6(4) . . ?
C26 C25 C27 118.4(4) . . ?
C21 C26 C25 120.2(4) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
O8 C27 O9 122.1(4) . . ?
O8 C27 C25 117.8(4) . . ?
O9 C27 C25 120.1(5) . . ?
N1 C28 C29 123.0(6) . . ?
N1 C28 H28 118.5 . . ?
C29 C28 H28 118.5 . . ?
C30 C29 C28 118.6(6) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C29 C30 C31 121.3(6) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C39 116.4(6) . . ?
C30 C31 C32 125.5(6) . . ?
C39 C31 C32 118.1(6) . . ?
C33 C32 C31 122.3(6) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C34 121.3(7) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C38 C34 C35 117.9(5) . . ?
C38 C34 C33 118.7(6) . . ?
C35 C34 C33 123.4(6) . . ?
C36 C35 C34 119.6(5) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 119.0(6) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
N2 C37 C36 124.1(5) . . ?
N2 C37 H37 117.9 . . ?
C36 C37 H37 117.9 . . ?
N2 C38 C34 121.7(5) . . ?
N2 C38 C39 118.0(4) . . ?
C34 C38 C39 120.3(4) . . ?
N1 C39 C31 123.5(5) . . ?
N1 C39 C38 117.3(4) . . ?
C31 C39 C38 119.2(5) . . ?
C28 N1 C39 117.1(5) . . ?
C28 N1 Mn1 127.1(4) . . ?
C39 N1 Mn1 115.2(3) . . ?
C37 N2 C38 117.6(4) . . ?
C37 N2 Mn1 125.9(3) . . ?
C38 N2 Mn1 115.2(3) . . ?
C21 O1 C20 117.3(3) . . ?
C13 O2 C12 116.1(3) . . ?
C8 O4 Mn1 135.5(4) . 1_565 ?
C8 O5 Mn2 139.0(3) . 1_565 ?
C19 O6 Mn1 122.5(3) . . ?
C19 O7 Mn2 146.0(4) . . ?
C27 O8 Mn1 107.9(3) . 1_556 ?
C27 O9 Mn2 131.0(3) . 1_556 ?

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
O3 C2 C3 C4 180.0(11) . . . . ?
C7 C2 C3 C4 -9.3(19) . . . . ?
C2 C3 C4 C5 0.5(18) . . . . ?
C2 C3 C4 C8 -177.0(9) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C8 C4 C5 C6 175.9(11) . . . . ?
C4 C5 C6 C7 12(2) . . . . ?
C5 C6 C7 C2 -21(2) . . . . ?
O3 C2 C7 C6 -168.8(14) . . . . ?
C3 C2 C7 C6 20(2) . . . . ?
O3' C1 O3 C2 -20.2(13) . . . . ?
C9 C1 O3 C2 -170.6(7) . . . . ?
C3 C2 O3 C1 -40.2(16) . . . . ?
C7 C2 O3 C1 148.7(13) . . . . ?
C7' C2' C3' C4' 6(2) . . . . ?
O3' C2' C3' C4' -177.7(12) . . . . ?
C2' C3' C4' C5' -2.5(19) . . . . ?
C2' C3' C4' C8 173.4(11) . . . . ?
C3' C4' C5' C6' -1(3) . . . . ?
C8 C4' C5' C6' -176.7(17) . . . . ?
C4' C5' C6' C7' 1(3) . . . . ?
C5' C6' C7' C2' 2(4) . . . . ?
C3' C2' C7' C6' -6(4) . . . . ?
O3' C2' C7' C6' 178(2) . . . . ?
O3 C1 O3' C2' 10.3(11) . . . . ?
C9 C1 O3' C2' 161.4(7) . . . . ?
C3' C2' O3' C1 71.9(14) . . . . ?
C7' C2' O3' C1 -111.4(16) . . . . ?
C3 C4 C8 O5 -21.9(13) . . . . ?
C5 C4 C8 O5 160.6(11) . . . . ?
C3 C4 C8 O4 -177.2(9) . . . . ?
C5 C4 C8 O4 5.4(14) . . . . ?
C3 C4 C8 C4' 69.3(11) . . . . ?
C5 C4 C8 C4' -108.1(13) . . . . ?
C3' C4' C8 O5 36.9(12) . . . . ?
C5' C4' C8 O5 -147.5(12) . . . . ?
C3' C4' C8 O4 -165.0(8) . . . . ?
C5' C4' C8 O4 10.7(16) . . . . ?
C3' C4' C8 C4 -74.4(11) . . . . ?
C5' C4' C8 C4 101.2(14) . . . . ?
O3 C1 C9 C11 -106.5(7) . . . 2_767 ?
O3' C1 C9 C11 100.5(6) . . . 2_767 ?
O3 C1 C9 C10 71.9(7) . . . . ?
O3' C1 C9 C10 -81.1(7) . . . . ?
C11 C9 C10 C11 2.0(7) 2_767 . . . ?
C1 C9 C10 C11 -176.4(5) . . . . ?
C11 C9 C10 C12 -177.1(4) 2_767 . . . ?
C1 C9 C10 C12 4.6(7) . . . . ?
C9 C10 C11 C9 -2.0(7) . . . 2_767 ?
C12 C10 C11 C9 177.1(4) . . . 2_767 ?
C9 C10 C11 C20 176.9(4) . . . . ?
C12 C10 C11 C20 -4.1(6) . . . . ?
C9 C10 C12 O2 -92.6(5) . . . . ?
C11 C10 C12 O2 88.4(5) . . . . ?
O2 C13 C14 C15 179.2(5) . . . . ?
C18 C13 C14 C15 -1.6(8) . . . . ?
C13 C14 C15 C16 1.5(10) . . . . ?
C14 C15 C16 C17 -0.4(10) . . . . ?
C15 C16 C17 C18 -0.6(9) . . . . ?
C15 C16 C17 C19 174.2(6) . . . . ?
O2 C13 C18 C17 179.8(4) . . . . ?
C14 C13 C18 C17 0.6(7) . . . . ?
C16 C17 C18 C13 0.5(7) . . . . ?
C19 C17 C18 C13 -174.5(4) . . . . ?
C16 C17 C19 O7 176.6(5) . . . . ?
C18 C17 C19 O7 -8.5(7) . . . . ?
C16 C17 C19 O6 -2.9(8) . . . . ?
C18 C17 C19 O6 172.0(5) . . . . ?
C9 C11 C20 O1 -77.0(5) 2_767 . . . ?
C10 C11 C20 O1 104.2(5) . . . . ?
C26 C21 C22 C23 -3.0(7) . . . . ?
O1 C21 C22 C23 176.1(4) . . . . ?
C21 C22 C23 C24 -0.2(8) . . . . ?
C22 C23 C24 C25 2.0(8) . . . . ?
C23 C24 C25 C26 -0.7(7) . . . . ?
C23 C24 C25 C27 -179.0(4) . . . . ?
C22 C21 C26 C25 4.4(6) . . . . ?
O1 C21 C26 C25 -174.6(3) . . . . ?
C24 C25 C26 C21 -2.5(6) . . . . ?
C27 C25 C26 C21 175.8(4) . . . . ?
C24 C25 C27 O8 -172.5(4) . . . . ?
C26 C25 C27 O8 9.2(6) . . . . ?
C24 C25 C27 O9 6.7(6) . . . . ?
C26 C25 C27 O9 -171.7(4) . . . . ?
N1 C28 C29 C30 1.4(9) . . . . ?
C28 C29 C30 C31 -1.5(10) . . . . ?
C29 C30 C31 C39 -0.3(9) . . . . ?
C29 C30 C31 C32 179.4(6) . . . . ?
C30 C31 C32 C33 177.7(7) . . . . ?
C39 C31 C32 C33 -2.6(10) . . . . ?
C31 C32 C33 C34 -0.2(12) . . . . ?
C32 C33 C34 C38 1.9(10) . . . . ?
C32 C33 C34 C35 -178.0(7) . . . . ?
C38 C34 C35 C36 -2.4(8) . . . . ?
C33 C34 C35 C36 177.5(6) . . . . ?
C34 C35 C36 C37 2.8(9) . . . . ?
C35 C36 C37 N2 -1.2(9) . . . . ?
C35 C34 C38 N2 0.2(7) . . . . ?
C33 C34 C38 N2 -179.7(5) . . . . ?
C35 C34 C38 C39 179.0(4) . . . . ?
C33 C34 C38 C39 -0.8(7) . . . . ?
C30 C31 C39 N1 2.5(7) . . . . ?
C32 C31 C39 N1 -177.2(5) . . . . ?
C30 C31 C39 C38 -176.8(5) . . . . ?
C32 C31 C39 C38 3.5(7) . . . . ?
N2 C38 C39 N1 -2.3(6) . . . . ?
C34 C38 C39 N1 178.8(4) . . . . ?
N2 C38 C39 C31 177.0(4) . . . . ?
C34 C38 C39 C31 -1.9(6) . . . . ?
C29 C28 N1 C39 0.7(7) . . . . ?
C29 C28 N1 Mn1 -169.8(4) . . . . ?
C31 C39 N1 C28 -2.7(6) . . . . ?
C38 C39 N1 C28 176.6(4) . . . . ?
C31 C39 N1 Mn1 168.9(3) . . . . ?
C38 C39 N1 Mn1 -11.8(5) . . . . ?
O4 Mn1 N1 C28 -44.7(4) 1_545 . . . ?
O6 Mn1 N1 C28 -152.5(4) . . . . ?
O8 Mn1 N1 C28 89.5(4) 1_554 . . . ?
N2 Mn1 N1 C28 -175.3(4) . . . . ?
O4 Mn1 N1 C39 144.7(3) 1_545 . . . ?
O6 Mn1 N1 C39 36.9(5) . . . . ?
O8 Mn1 N1 C39 -81.1(3) 1_554 . . . ?
N2 Mn1 N1 C39 14.1(3) . . . . ?
C36 C37 N2 C38 -1.0(8) . . . . ?
C36 C37 N2 Mn1 164.8(4) . . . . ?
C34 C38 N2 C37 1.4(7) . . . . ?
C39 C38 N2 C37 -177.5(4) . . . . ?
C34 C38 N2 Mn1 -165.9(3) . . . . ?
C39 C38 N2 Mn1 15.3(5) . . . . ?
O4 Mn1 N2 C37 109.5(4) 1_545 . . . ?
O6 Mn1 N2 C37 8.8(4) . . . . ?
O8 Mn1 N2 C37 -91.3(4) 1_554 . . . ?
N1 Mn1 N2 C37 178.6(4) . . . . ?
O4 Mn1 N2 C38 -84.5(3) 1_545 . . . ?
O6 Mn1 N2 C38 174.8(3) . . . . ?
O8 Mn1 N2 C38 74.7(3) 1_554 . . . ?
N1 Mn1 N2 C38 -15.3(3) . . . . ?
C26 C21 O1 C20 24.9(6) . . . . ?
C22 C21 O1 C20 -154.1(4) . . . . ?
C11 C20 O1 C21 134.8(4) . . . . ?
C18 C13 O2 C12 12.6(6) . . . . ?
C14 C13 O2 C12 -168.2(4) . . . . ?
C10 C12 O2 C13 168.7(3) . . . . ?
O5 C8 O4 Mn1 6.9(10) . . . 1_565 ?
C4 C8 O4 Mn1 159.1(6) . . . 1_565 ?
C4' C8 O4 Mn1 -146.7(7) . . . 1_565 ?
O4 C8 O5 Mn2 -31.3(11) . . . 1_565 ?
C4 C8 O5 Mn2 178.5(6) . . . 1_565 ?
C4' C8 O5 Mn2 124.7(7) . . . 1_565 ?
O7 C19 O6 Mn1 20.6(7) . . . . ?
C17 C19 O6 Mn1 -159.9(3) . . . . ?
O4 Mn1 O6 C19 65.1(4) 1_545 . . . ?
O8 Mn1 O6 C19 -74.9(4) 1_554 . . . ?
N2 Mn1 O6 C19 -169.4(4) . . . . ?
N1 Mn1 O6 C19 168.9(3) . . . . ?
O6 C19 O7 Mn2 -66.8(8) . . . . ?
C17 C19 O7 Mn2 113.8(5) . . . . ?
O7 Mn2 O7 C19 -175(100) 2_756 . . . ?
O5 Mn2 O7 C19 -6.9(6) 1_545 . . . ?
O5 Mn2 O7 C19 173.1(6) 2_766 . . . ?
O9 Mn2 O7 C19 -97.4(6) 2_757 . . . ?
O9 Mn2 O7 C19 82.6(6) 1_554 . . . ?
O9 C27 O8 Mn1 1.3(5) . . . 1_556 ?
C25 C27 O8 Mn1 -179.5(3) . . . 1_556 ?
O8 C27 O9 Mn2 -92.6(5) . . . 1_556 ?
C25 C27 O9 Mn2 88.2(5) . . . 1_556 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.065
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-3
_database_code_depnum_ccdc_archive 'CCDC 1045519'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H52 Mn3 N4 O18'
_chemical_formula_sum            'C74 H52 Mn3 N4 O18'
_chemical_formula_weight         1450.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   11.4290(7)
_cell_length_b                   12.3780(8)
_cell_length_c                   12.7660(9)
_cell_angle_alpha                100.579(5)
_cell_angle_beta                 107.948(6)
_cell_angle_gamma                100.603(5)
_cell_volume                     1632.05(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1987
_cell_measurement_theta_min      3.3170
_cell_measurement_theta_max      29.2248

_exptl_crystal_description       strip
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             743
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8702
_exptl_absorpt_correction_T_max  0.9031
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10663
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         25.35
_reflns_number_total             5953
_reflns_number_gt                3612
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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.

For  c21, C22, C24, C25 and C23 atoms, some anisotropic displacement ellipsoids were rather 
elongated which led us to use the ISOR restraint.
;

_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)+(0.0253P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5953
_refine_ls_number_parameters     465
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.1636
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.5000 0.0000 0.0407(3) Uani 1 2 d S . .
Mn2 Mn 0.20821(7) 0.34993(7) -0.27100(7) 0.0396(3) Uani 1 1 d . . .
C1 C 0.4434(6) 0.4646(5) -0.2676(5) 0.0437(14) Uani 1 1 d . . .
C2 C 0.5414(5) 0.5305(4) -0.3019(4) 0.0382(13) Uani 1 1 d . . .
C3 C 0.6661(6) 0.5278(6) -0.2591(6) 0.0612(18) Uani 1 1 d . . .
H3 H 0.6918 0.4861 -0.2065 0.073 Uiso 1 1 calc R . .
C4 C 0.7523(6) 0.5880(7) -0.2956(7) 0.081(2) Uani 1 1 d . . .
H4 H 0.8364 0.5839 -0.2693 0.097 Uiso 1 1 calc R . .
C5 C 0.7188(6) 0.6536(6) -0.3693(6) 0.0652(19) Uani 1 1 d . . .
H5 H 0.7792 0.6944 -0.3921 0.078 Uiso 1 1 calc R . .
C6 C 0.5940(5) 0.6583(5) -0.4089(5) 0.0405(13) Uani 1 1 d . . .
C7 C 0.5046(5) 0.5933(4) -0.3794(4) 0.0368(13) Uani 1 1 d . . .
H7 H 0.4191 0.5914 -0.4117 0.044 Uiso 1 1 calc R . .
C8 C 0.4546(6) 0.7655(5) -0.4912(6) 0.0556(17) Uani 1 1 d . . .
H8A H 0.4283 0.7588 -0.4269 0.067 Uiso 1 1 calc R . .
H8B H 0.3867 0.7185 -0.5602 0.067 Uiso 1 1 calc R . .
C9 C 0.4814(5) 0.8873(4) -0.4968(4) 0.0357(12) Uani 1 1 d . . .
C10 C 0.4415(5) 0.9145(5) -0.6003(4) 0.0376(13) Uani 1 1 d . . .
C11 C 0.4588(5) 1.0275(5) -0.6030(4) 0.0404(14) Uani 1 1 d . . .
C12 C 0.3854(5) 0.8221(5) -0.7091(4) 0.0491(16) Uani 1 1 d . . .
H12A H 0.4078 0.8484 -0.7691 0.059 Uiso 1 1 calc R . .
H12B H 0.4178 0.7562 -0.6990 0.059 Uiso 1 1 calc R . .
C13 C 0.1836(5) 0.7282(5) -0.8467(5) 0.0485(15) Uani 1 1 d . . .
C14 C 0.0550(6) 0.7198(6) -0.8832(6) 0.074(2) Uani 1 1 d . . .
H14 H 0.0191 0.7564 -0.8354 0.088 Uiso 1 1 calc R . .
C15 C -0.0196(7) 0.6564(8) -0.9919(7) 0.113(4) Uani 1 1 d . . .
H15 H -0.1062 0.6522 -1.0191 0.135 Uiso 1 1 calc R . .
C16 C 0.0333(6) 0.5990(7) -1.0606(6) 0.099(3) Uani 1 1 d . . .
H16 H -0.0187 0.5535 -1.1325 0.119 Uiso 1 1 calc R . .
C17 C 0.1612(5) 0.6080(5) -1.0244(5) 0.0578(18) Uani 1 1 d . . .
C18 C 0.2364(5) 0.6726(5) -0.9163(4) 0.0436(14) Uani 1 1 d . . .
H18 H 0.3234 0.6787 -0.8903 0.052 Uiso 1 1 calc R . .
C19 C 0.2193(6) 0.5411(5) -1.0944(5) 0.0520(16) Uani 1 1 d . . .
C20 C 0.4099(9) 1.0593(7) -0.7138(5) 0.077(2) Uani 1 1 d . . .
O9 O 0.4797(7) 1.0549(6) -0.7748(5) 0.058(2) Uani 0.598(6) 1 d P A 1
C21 C 0.4206(11) 1.0569(11) -0.8875(10) 0.073(4) Uani 0.598(6) 1 d PU A 1
C22 C 0.3815(15) 0.9485(14) -0.9694(14) 0.109(5) Uani 0.598(6) 1 d PU A 1
C23 C 0.3207(17) 0.9467(16) -1.0868(16) 0.127(6) Uani 0.598(6) 1 d PU A 1
C24 C 0.2922(13) 1.0449(13) -1.1140(12) 0.097(5) Uani 0.598(6) 1 d PU A 1
C25 C 0.3427(10) 1.1519(10) -1.0312(9) 0.061(3) Uani 0.598(6) 1 d PU A 1
C26 C 0.4052(10) 1.1575(9) -0.9158(7) 0.054(3) Uani 0.598(6) 1 d P A 1
O9' O 0.3114(13) 1.0461(11) -0.7547(11) 0.079(4) Uiso 0.402(6) 1 d P A 2
C21' C 0.2521(15) 1.0622(13) -0.8680(10) 0.086(6) Uiso 0.402(6) 1 d PG A 2
C22' C 0.1383(15) 0.9845(12) -0.9390(15) 0.155(11) Uiso 0.402(6) 1 d PG A 2
C23' C 0.0803(12) 0.9926(13) -1.0493(14) 0.159(12) Uiso 0.402(6) 1 d PG A 2
C24' C 0.1361(13) 1.0786(13) -1.0885(9) 0.107(8) Uiso 0.402(6) 1 d PG A 2
C25' C 0.2499(12) 1.1563(10) -1.0175(10) 0.055(4) Uiso 0.402(6) 1 d PG A 2
C26' C 0.3079(10) 1.1482(10) -0.9073(9) 0.067(5) Uiso 0.402(6) 1 d PG A 2
C27 C 0.3148(7) 1.2585(6) -1.0612(5) 0.0647(19) Uani 1 1 d . . .
C28 C 0.2440(6) 0.1167(6) -0.3964(7) 0.068(2) Uani 1 1 d . . .
H28 H 0.3112 0.1310 -0.3279 0.082 Uiso 1 1 calc R . .
C29 C 0.2236(8) 0.0212(6) -0.4803(9) 0.087(3) Uani 1 1 d . . .
H29 H 0.2732 -0.0302 -0.4674 0.104 Uiso 1 1 calc R . .
C30 C 0.1300(9) 0.0030(7) -0.5821(9) 0.098(3) Uani 1 1 d . . .
H30 H 0.1170 -0.0591 -0.6417 0.117 Uiso 1 1 calc R . .
C31 C 0.0566(7) 0.0754(7) -0.5958(6) 0.077(2) Uani 1 1 d . . .
H31 H -0.0101 0.0624 -0.6644 0.093 Uiso 1 1 calc R . .
C32 C 0.0796(6) 0.1707(5) -0.5073(5) 0.0516(16) Uani 1 1 d . . .
C33 C 0.0002(6) 0.2511(5) -0.5142(5) 0.0521(16) Uani 1 1 d . . .
C34 C -0.0926(7) 0.2536(8) -0.6155(6) 0.085(3) Uani 1 1 d . . .
H34 H -0.1058 0.2029 -0.6840 0.102 Uiso 1 1 calc R . .
C35 C -0.1634(8) 0.3317(9) -0.6123(8) 0.103(3) Uani 1 1 d . . .
H35 H -0.2247 0.3343 -0.6788 0.123 Uiso 1 1 calc R . .
C36 C -0.1440(7) 0.4040(7) -0.5135(8) 0.086(3) Uani 1 1 d . . .
H36 H -0.1922 0.4565 -0.5096 0.104 Uiso 1 1 calc R . .
C37 C -0.0516(6) 0.3986(6) -0.4185(6) 0.068(2) Uani 1 1 d . . .
H37 H -0.0382 0.4492 -0.3498 0.081 Uiso 1 1 calc R . .
N1 N 0.1731(4) 0.1891(4) -0.4084(4) 0.0498(13) Uani 1 1 d . . .
N2 N 0.0209(4) 0.3252(4) -0.4179(4) 0.0485(13) Uani 1 1 d . . .
O1 O 0.4752(4) 0.4240(3) -0.1834(3) 0.0553(11) Uani 1 1 d . . .
O2 O 0.3282(4) 0.4497(3) -0.3293(3) 0.0530(11) Uani 1 1 d . . .
O3 O 0.5682(4) 0.7288(3) -0.4790(3) 0.0517(10) Uani 1 1 d . . .
O4 O 0.1472(4) 0.4736(4) -1.1862(4) 0.0792(16) Uani 1 1 d . . .
O5 O 0.3361(4) 0.5580(4) -1.0592(4) 0.0667(13) Uani 1 1 d . . .
O6 O 0.2507(4) 0.7931(3) -0.7384(3) 0.0536(11) Uani 1 1 d . . .
O7 O 0.3916(4) 1.3424(4) -0.9953(3) 0.0635(12) Uani 1 1 d . . .
O8 O 0.2385(4) 1.2511(4) -1.1593(4) 0.0784(15) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.102(4) 2_664 ?
Mn1 O5 2.102(4) 1_556 ?
Mn1 O7 2.131(4) 2_674 ?
Mn1 O7 2.131(4) 1_546 ?
Mn1 O1 2.266(4) . ?
Mn1 O1 2.266(4) 2_665 ?
Mn2 O8 2.035(4) 1_546 ?
Mn2 O4 2.062(4) 1_556 ?
Mn2 O2 2.075(4) . ?
Mn2 N1 2.278(5) . ?
Mn2 N2 2.294(4) . ?
C1 O1 1.250(6) . ?
C1 O2 1.267(6) . ?
C1 C2 1.486(8) . ?
C2 C3 1.370(8) . ?
C2 C7 1.381(7) . ?
C3 C4 1.372(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.371(7) . ?
C6 O3 1.366(6) . ?
C7 H7 0.9300 . ?
C8 O3 1.426(6) . ?
C8 C9 1.502(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.383(7) . ?
C9 C11 1.381(7) 2_674 ?
C10 C11 1.385(7) . ?
C10 C12 1.498(7) . ?
C11 C9 1.381(7) 2_674 ?
C11 C20 1.505(8) . ?
C12 O6 1.425(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O6 1.362(6) . ?
C13 C18 1.374(8) . ?
C13 C14 1.376(8) . ?
C14 C15 1.376(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.367(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(7) . ?
C17 C19 1.491(8) . ?
C18 H18 0.9300 . ?
C19 O5 1.232(6) . ?
C19 O4 1.242(6) . ?
C20 O9' 1.052(12) . ?
C20 O9 1.277(10) . ?
O9 C21 1.395(13) . ?
C21 C26 1.385(15) . ?
C21 C22 1.438(18) . ?
C22 C23 1.44(2) . ?
C23 C24 1.39(2) . ?
C24 C25 1.426(17) . ?
C25 C26 1.407(13) . ?
C25 C27 1.502(12) . ?
O9' C21' 1.464(16) . ?
C21' C22' 1.3900 . ?
C21' C26' 1.3900 . ?
C22' C23' 1.3900 . ?
C23' C24' 1.3900 . ?
C24' C25' 1.3900 . ?
C25' C26' 1.3900 . ?
C25' C27 1.622(12) . ?
C27 O7 1.202(7) . ?
C27 O8 1.262(7) . ?
C28 N1 1.313(8) . ?
C28 C29 1.370(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.354(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.335(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.396(9) . ?
C31 H31 0.9300 . ?
C32 N1 1.327(7) . ?
C32 C33 1.462(9) . ?
C33 N2 1.317(7) . ?
C33 C34 1.407(9) . ?
C34 C35 1.373(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.334(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.363(9) . ?
C36 H36 0.9300 . ?
C37 N2 1.338(8) . ?
C37 H37 0.9300 . ?
O4 Mn2 2.062(4) 1_554 ?
O5 Mn1 2.102(4) 1_554 ?
O7 Mn1 2.131(4) 1_564 ?
O8 Mn2 2.035(4) 1_564 ?

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 O5 180.00 2_664 1_556 ?
O5 Mn1 O7 92.14(18) 2_664 2_674 ?
O5 Mn1 O7 87.86(18) 1_556 2_674 ?
O5 Mn1 O7 87.86(18) 2_664 1_546 ?
O5 Mn1 O7 92.14(18) 1_556 1_546 ?
O7 Mn1 O7 180.0 2_674 1_546 ?
O5 Mn1 O1 91.21(16) 2_664 . ?
O5 Mn1 O1 88.79(16) 1_556 . ?
O7 Mn1 O1 90.15(15) 2_674 . ?
O7 Mn1 O1 89.85(15) 1_546 . ?
O5 Mn1 O1 88.79(16) 2_664 2_665 ?
O5 Mn1 O1 91.21(16) 1_556 2_665 ?
O7 Mn1 O1 89.85(15) 2_674 2_665 ?
O7 Mn1 O1 90.15(15) 1_546 2_665 ?
O1 Mn1 O1 180.0 . 2_665 ?
O8 Mn2 O4 100.9(2) 1_546 1_556 ?
O8 Mn2 O2 133.04(18) 1_546 . ?
O4 Mn2 O2 100.1(2) 1_556 . ?
O8 Mn2 N1 86.02(19) 1_546 . ?
O4 Mn2 N1 152.44(17) 1_556 . ?
O2 Mn2 N1 94.05(17) . . ?
O8 Mn2 N2 125.35(18) 1_546 . ?
O4 Mn2 N2 84.49(17) 1_556 . ?
O2 Mn2 N2 98.09(17) . . ?
N1 Mn2 N2 70.11(18) . . ?
O1 C1 O2 122.6(6) . . ?
O1 C1 C2 120.6(5) . . ?
O2 C1 C2 116.7(5) . . ?
C3 C2 C7 120.2(5) . . ?
C3 C2 C1 120.8(5) . . ?
C7 C2 C1 119.0(5) . . ?
C2 C3 C4 118.4(6) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 122.3(6) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 118.6(6) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C7 C6 O3 124.4(5) . . ?
C7 C6 C5 120.2(5) . . ?
O3 C6 C5 115.4(5) . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O3 C8 C9 108.2(5) . . ?
O3 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
O3 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C10 C9 C11 120.2(5) . 2_674 ?
C10 C9 C8 120.5(5) . . ?
C11 C9 C8 119.3(5) 2_674 . ?
C9 C10 C11 119.7(5) . . ?
C9 C10 C12 120.1(5) . . ?
C11 C10 C12 120.2(5) . . ?
C10 C11 C9 120.2(4) . 2_674 ?
C10 C11 C20 120.7(5) . . ?
C9 C11 C20 119.1(5) 2_674 . ?
O6 C12 C10 107.7(4) . . ?
O6 C12 H12A 110.2 . . ?
C10 C12 H12A 110.2 . . ?
O6 C12 H12B 110.2 . . ?
C10 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
O6 C13 C18 124.2(5) . . ?
O6 C13 C14 115.0(5) . . ?
C18 C13 C14 120.8(5) . . ?
C15 C14 C13 118.7(6) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 120.3(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.9(6) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 118.9(6) . . ?
C16 C17 C19 121.8(5) . . ?
C18 C17 C19 119.0(5) . . ?
C13 C18 C17 120.3(5) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
O5 C19 O4 123.9(6) . . ?
O5 C19 C17 118.2(5) . . ?
O4 C19 C17 117.9(5) . . ?
O9' C20 O9 118.5(10) . . ?
O9' C20 C11 119.7(12) . . ?
O9 C20 C11 115.5(7) . . ?
C20 O9 C21 115.0(8) . . ?
C26 C21 C22 123.9(12) . . ?
C26 C21 O9 121.2(10) . . ?
C22 C21 O9 114.9(12) . . ?
C23 C22 C21 116.8(15) . . ?
C24 C23 C22 119.4(16) . . ?
C23 C24 C25 121.0(14) . . ?
C26 C25 C24 120.3(11) . . ?
C26 C25 C27 118.0(9) . . ?
C24 C25 C27 121.1(10) . . ?
C21 C26 C25 117.7(10) . . ?
C20 O9' C21' 124.5(14) . . ?
C22' C21' C26' 120.0 . . ?
C22' C21' O9' 117.4(12) . . ?
C26' C21' O9' 122.5(12) . . ?
C23' C22' C21' 120.0 . . ?
C24' C23' C22' 120.0 . . ?
C23' C24' C25' 120.0 . . ?
C26' C25' C24' 120.0 . . ?
C26' C25' C27 119.4(9) . . ?
C24' C25' C27 120.6(9) . . ?
C25' C26' C21' 120.0 . . ?
O7 C27 O8 127.1(6) . . ?
O7 C27 C25 111.8(6) . . ?
O8 C27 C25 118.8(7) . . ?
O7 C27 C25' 121.5(7) . . ?
O8 C27 C25' 106.1(7) . . ?
C25 C27 C25' 42.4(6) . . ?
N1 C28 C29 123.0(7) . . ?
N1 C28 H28 118.5 . . ?
C29 C28 H28 118.5 . . ?
C30 C29 C28 118.7(8) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 119.1(8) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C30 C31 C32 120.1(8) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
N1 C32 C31 120.4(7) . . ?
N1 C32 C33 116.2(5) . . ?
C31 C32 C33 123.3(6) . . ?
N2 C33 C34 120.1(7) . . ?
N2 C33 C32 115.8(5) . . ?
C34 C33 C32 124.1(6) . . ?
C35 C34 C33 119.4(7) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C36 C35 C34 119.9(7) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 118.1(8) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
N2 C37 C36 124.1(7) . . ?
N2 C37 H37 117.9 . . ?
C36 C37 H37 117.9 . . ?
C28 N1 C32 118.5(6) . . ?
C28 N1 Mn2 123.4(5) . . ?
C32 N1 Mn2 118.0(4) . . ?
C33 N2 C37 118.4(5) . . ?
C33 N2 Mn2 117.3(4) . . ?
C37 N2 Mn2 122.5(4) . . ?
C1 O1 Mn1 129.0(4) . . ?
C1 O2 Mn2 110.4(4) . . ?
C6 O3 C8 116.8(4) . . ?
C19 O4 Mn2 121.3(4) . 1_554 ?
C19 O5 Mn1 150.4(5) . 1_554 ?
C13 O6 C12 114.9(4) . . ?
C27 O7 Mn1 138.4(4) . 1_564 ?
C27 O8 Mn2 137.9(4) . 1_564 ?

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
O1 C1 C2 C3 14.2(8) . . . . ?
O2 C1 C2 C3 -163.9(6) . . . . ?
O1 C1 C2 C7 -166.9(5) . . . . ?
O2 C1 C2 C7 15.0(7) . . . . ?
C7 C2 C3 C4 -0.4(10) . . . . ?
C1 C2 C3 C4 178.5(6) . . . . ?
C2 C3 C4 C5 2.7(12) . . . . ?
C3 C4 C5 C6 -0.7(12) . . . . ?
C4 C5 C6 C7 -3.5(10) . . . . ?
C4 C5 C6 O3 177.8(6) . . . . ?
O3 C6 C7 C2 -175.7(5) . . . . ?
C5 C6 C7 C2 5.7(8) . . . . ?
C3 C2 C7 C6 -3.7(8) . . . . ?
C1 C2 C7 C6 177.4(5) . . . . ?
O3 C8 C9 C10 101.6(6) . . . . ?
O3 C8 C9 C11 -81.3(7) . . . 2_674 ?
C11 C9 C10 C11 -1.8(9) 2_674 . . . ?
C8 C9 C10 C11 175.3(5) . . . . ?
C11 C9 C10 C12 175.5(5) 2_674 . . . ?
C8 C9 C10 C12 -7.4(8) . . . . ?
C9 C10 C11 C9 1.8(9) . . . 2_674 ?
C12 C10 C11 C9 -175.5(5) . . . 2_674 ?
C9 C10 C11 C20 -176.6(6) . . . . ?
C12 C10 C11 C20 6.1(9) . . . . ?
C9 C10 C12 O6 93.4(6) . . . . ?
C11 C10 C12 O6 -89.3(6) . . . . ?
O6 C13 C14 C15 179.6(7) . . . . ?
C18 C13 C14 C15 -1.2(11) . . . . ?
C13 C14 C15 C16 2.5(14) . . . . ?
C14 C15 C16 C17 -3.0(16) . . . . ?
C15 C16 C17 C18 2.1(14) . . . . ?
C15 C16 C17 C19 176.1(9) . . . . ?
O6 C13 C18 C17 179.5(6) . . . . ?
C14 C13 C18 C17 0.4(10) . . . . ?
C16 C17 C18 C13 -0.8(11) . . . . ?
C19 C17 C18 C13 -175.0(6) . . . . ?
C16 C17 C19 O5 176.2(8) . . . . ?
C18 C17 C19 O5 -9.8(10) . . . . ?
C16 C17 C19 O4 -2.0(11) . . . . ?
C18 C17 C19 O4 172.0(6) . . . . ?
C10 C11 C20 O9' 71.1(13) . . . . ?
C9 C11 C20 O9' -107.3(12) 2_674 . . . ?
C10 C11 C20 O9 -80.4(10) . . . . ?
C9 C11 C20 O9 101.1(8) 2_674 . . . ?
O9' C20 O9 C21 13.1(16) . . . . ?
C11 C20 O9 C21 165.0(8) . . . . ?
C20 O9 C21 C26 78.4(14) . . . . ?
C20 O9 C21 C22 -103.2(12) . . . . ?
C26 C21 C22 C23 -1(2) . . . . ?
O9 C21 C22 C23 -179.7(13) . . . . ?
C21 C22 C23 C24 -6(2) . . . . ?
C22 C23 C24 C25 12(3) . . . . ?
C23 C24 C25 C26 -10(2) . . . . ?
C23 C24 C25 C27 178.4(13) . . . . ?
C22 C21 C26 C25 2.8(19) . . . . ?
O9 C21 C26 C25 -179.0(10) . . . . ?
C24 C25 C26 C21 3.0(18) . . . . ?
C27 C25 C26 C21 174.4(10) . . . . ?
O9 C20 O9' C21' -22(2) . . . . ?
C11 C20 O9' C21' -173.2(11) . . . . ?
C20 O9' C21' C22' 141.1(14) . . . . ?
C20 O9' C21' C26' -36(2) . . . . ?
C26' C21' C22' C23' 0.0 . . . . ?
O9' C21' C22' C23' -177.3(13) . . . . ?
C21' C22' C23' C24' 0.0 . . . . ?
C22' C23' C24' C25' 0.0 . . . . ?
C23' C24' C25' C26' 0.0 . . . . ?
C23' C24' C25' C27 -178.8(11) . . . . ?
C24' C25' C26' C21' 0.0 . . . . ?
C27 C25' C26' C21' 178.8(11) . . . . ?
C22' C21' C26' C25' 0.0 . . . . ?
O9' C21' C26' C25' 177.2(14) . . . . ?
C26 C25 C27 O7 29.2(13) . . . . ?
C24 C25 C27 O7 -159.5(10) . . . . ?
C26 C25 C27 O8 -166.6(9) . . . . ?
C24 C25 C27 O8 4.8(15) . . . . ?
C26 C25 C27 C25' -84.2(12) . . . . ?
C24 C25 C27 C25' 87.2(13) . . . . ?
C26' C25' C27 O7 -18.9(12) . . . . ?
C24' C25' C27 O7 159.9(8) . . . . ?
C26' C25' C27 O8 -175.0(8) . . . . ?
C24' C25' C27 O8 3.8(11) . . . . ?
C26' C25' C27 C25 69.7(10) . . . . ?
C24' C25' C27 C25 -111.5(12) . . . . ?
N1 C28 C29 C30 3.2(12) . . . . ?
C28 C29 C30 C31 -3.3(13) . . . . ?
C29 C30 C31 C32 2.3(13) . . . . ?
C30 C31 C32 N1 -1.0(11) . . . . ?
C30 C31 C32 C33 -177.4(7) . . . . ?
N1 C32 C33 N2 -7.5(8) . . . . ?
C31 C32 C33 N2 169.0(6) . . . . ?
N1 C32 C33 C34 171.7(6) . . . . ?
C31 C32 C33 C34 -11.9(10) . . . . ?
N2 C33 C34 C35 -1.8(11) . . . . ?
C32 C33 C34 C35 179.1(7) . . . . ?
C33 C34 C35 C36 -0.2(14) . . . . ?
C34 C35 C36 C37 1.2(14) . . . . ?
C35 C36 C37 N2 -0.1(12) . . . . ?
C29 C28 N1 C32 -1.9(10) . . . . ?
C29 C28 N1 Mn2 -178.9(5) . . . . ?
C31 C32 N1 C28 0.8(9) . . . . ?
C33 C32 N1 C28 177.4(6) . . . . ?
C31 C32 N1 Mn2 177.9(5) . . . . ?
C33 C32 N1 Mn2 -5.5(7) . . . . ?
O8 Mn2 N1 C28 -43.0(5) 1_546 . . . ?
O4 Mn2 N1 C28 -148.9(5) 1_556 . . . ?
O2 Mn2 N1 C28 89.9(5) . . . . ?
N2 Mn2 N1 C28 -172.9(6) . . . . ?
O8 Mn2 N1 C32 140.0(4) 1_546 . . . ?
O4 Mn2 N1 C32 34.1(7) 1_556 . . . ?
O2 Mn2 N1 C32 -87.0(4) . . . . ?
N2 Mn2 N1 C32 10.1(4) . . . . ?
C34 C33 N2 C37 2.8(9) . . . . ?
C32 C33 N2 C37 -178.0(6) . . . . ?
C34 C33 N2 Mn2 -162.5(5) . . . . ?
C32 C33 N2 Mn2 16.7(7) . . . . ?
C36 C37 N2 C33 -1.9(10) . . . . ?
C36 C37 N2 Mn2 162.6(6) . . . . ?
O8 Mn2 N2 C33 -84.0(5) 1_546 . . . ?
O4 Mn2 N2 C33 176.6(5) 1_556 . . . ?
O2 Mn2 N2 C33 77.1(5) . . . . ?
N1 Mn2 N2 C33 -14.3(4) . . . . ?
O8 Mn2 N2 C37 111.4(5) 1_546 . . . ?
O4 Mn2 N2 C37 11.9(5) 1_556 . . . ?
O2 Mn2 N2 C37 -87.5(5) . . . . ?
N1 Mn2 N2 C37 -178.9(6) . . . . ?
O2 C1 O1 Mn1 -88.3(6) . . . . ?
C2 C1 O1 Mn1 93.6(6) . . . . ?
O5 Mn1 O1 C1 -139.3(5) 2_664 . . . ?
O5 Mn1 O1 C1 40.7(5) 1_556 . . . ?
O7 Mn1 O1 C1 -47.1(5) 2_674 . . . ?
O7 Mn1 O1 C1 132.9(5) 1_546 . . . ?
O1 Mn1 O1 C1 133(100) 2_665 . . . ?
O1 C1 O2 Mn2 -0.7(7) . . . . ?
C2 C1 O2 Mn2 177.4(4) . . . . ?
O8 Mn2 O2 C1 -13.5(5) 1_546 . . . ?
O4 Mn2 O2 C1 101.9(4) 1_556 . . . ?
N1 Mn2 O2 C1 -101.8(4) . . . . ?
N2 Mn2 O2 C1 -172.3(4) . . . . ?
C7 C6 O3 C8 21.5(8) . . . . ?
C5 C6 O3 C8 -159.7(5) . . . . ?
C9 C8 O3 C6 141.9(5) . . . . ?
O5 C19 O4 Mn2 16.9(10) . . . 1_554 ?
C17 C19 O4 Mn2 -165.1(5) . . . 1_554 ?
O4 C19 O5 Mn1 -65.4(12) . . . 1_554 ?
C17 C19 O5 Mn1 116.5(8) . . . 1_554 ?
C18 C13 O6 C12 13.8(8) . . . . ?
C14 C13 O6 C12 -167.1(6) . . . . ?
C10 C12 O6 C13 166.7(5) . . . . ?
O8 C27 O7 Mn1 -26.7(13) . . . 1_564 ?
C25 C27 O7 Mn1 135.9(7) . . . 1_564 ?
C25' C27 O7 Mn1 -177.4(6) . . . 1_564 ?
O7 C27 O8 Mn2 9.6(14) . . . 1_564 ?
C25 C27 O8 Mn2 -151.9(7) . . . 1_564 ?
C25' C27 O8 Mn2 163.9(7) . . . 1_564 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.084
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-4
_database_code_depnum_ccdc_archive 'CCDC 1045520'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H52 Cd3 N4 O18'
_chemical_formula_sum            'C74 H52 Cd3 N4 O18'
_chemical_formula_weight         1622.40

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'
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                   11.4063(9)
_cell_length_b                   12.4905(7)
_cell_length_c                   12.9267(9)
_cell_angle_alpha                101.825(5)
_cell_angle_beta                 108.484(6)
_cell_angle_gamma                99.617(5)
_cell_volume                     1655.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2952
_cell_measurement_theta_min      3.0299
_cell_measurement_theta_max      29.2444

_exptl_crystal_description       strip
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8047
_exptl_absorpt_correction_T_max  0.8522
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_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  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10602
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         25.35
_reflns_number_total             5982
_reflns_number_gt                4227
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0548P)²+0.3468P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5982
_refine_ls_number_parameters     448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.0000 0.0000 1.0000 0.03958(18) Uani 1 2 d S . .
Cd2 Cd 1.28570(4) 0.14834(3) 1.26340(3) 0.04061(16) Uani 1 1 d . . .
C1 C 1.0597(7) 0.0307(5) 1.2733(5) 0.0434(15) Uani 1 1 d . . .
C2 C 0.9591(6) -0.0318(4) 1.3056(4) 0.0393(14) Uani 1 1 d . . .
C3 C 0.8363(7) -0.0212(6) 1.2698(6) 0.061(2) Uani 1 1 d . . .
H3 H 0.8111 0.0221 1.2201 0.074 Uiso 1 1 calc R . .
C4 C 0.7504(8) -0.0756(7) 1.3085(7) 0.085(3) Uani 1 1 d . . .
H4 H 0.6686 -0.0643 1.2891 0.102 Uiso 1 1 calc R . .
C5 C 0.7840(7) -0.1460(6) 1.3753(6) 0.0628(19) Uani 1 1 d . . .
H5 H 0.7242 -0.1852 1.3979 0.075 Uiso 1 1 calc R . .
C6 C 0.9042(6) -0.1578(4) 1.4077(5) 0.0392(14) Uani 1 1 d . . .
C7 C 0.9953(6) -0.0991(4) 1.3777(4) 0.0365(13) Uani 1 1 d . . .
H7 H 1.0795 -0.1041 1.4051 0.044 Uiso 1 1 calc R . .
C8 C 1.0398(6) -0.2719(5) 1.4812(5) 0.0458(15) Uani 1 1 d . . .
H8A H 1.1116 -0.2232 1.5467 0.055 Uiso 1 1 calc R . .
H8B H 1.0601 -0.2710 1.4139 0.055 Uiso 1 1 calc R . .
C9 C 1.0160(5) -0.3899(4) 1.4923(4) 0.0348(13) Uani 1 1 d . . .
C10 C 0.9519(5) -0.4785(4) 1.3954(4) 0.0361(13) Uani 1 1 d . . .
C11 C 0.9384(5) -0.5901(4) 1.4026(4) 0.0334(12) Uani 1 1 d . . .
C12 C 0.8907(7) -0.4566(5) 1.2815(4) 0.0510(17) Uani 1 1 d . . .
H12A H 0.8136 -0.5157 1.2361 0.061 Uiso 1 1 calc R . .
H12B H 0.8676 -0.3850 1.2929 0.061 Uiso 1 1 calc R . .
C13 C 0.9131(9) -0.4555(7) 1.1123(6) 0.073(2) Uani 1 1 d . . .
C14 C 0.8644(11) -0.5574(7) 1.0304(7) 0.103(4) Uani 1 1 d . . .
H14 H 0.8716 -0.6240 1.0507 0.123 Uiso 1 1 calc R . .
C15 C 0.8066(12) -0.5611(8) 0.9214(7) 0.119(4) Uani 1 1 d . . .
H15 H 0.7767 -0.6300 0.8659 0.143 Uiso 1 1 calc R . .
C16 C 0.7914(11) -0.4624(7) 0.8913(7) 0.106(4) Uani 1 1 d . . .
H16 H 0.7484 -0.4657 0.8160 0.127 Uiso 1 1 calc R . .
C17 C 0.8402(8) -0.3583(6) 0.9733(5) 0.071(2) Uani 1 1 d . . .
C18 C 0.9014(7) -0.3580(6) 1.0845(5) 0.0598(19) Uani 1 1 d . . .
H18 H 0.9350 -0.2898 1.1410 0.072 Uiso 1 1 calc R . .
C19 C 0.8280(7) -0.2526(6) 0.9408(5) 0.0528(17) Uani 1 1 d . . .
C20 C 0.8804(6) -0.6848(5) 1.2971(4) 0.0424(14) Uani 1 1 d . . .
H20A H 0.9051 -0.6643 1.2372 0.051 Uiso 1 1 calc R . .
H20B H 0.9097 -0.7511 1.3102 0.051 Uiso 1 1 calc R . .
C21 C 0.6750(6) -0.7716(5) 1.1561(5) 0.0445(14) Uani 1 1 d . . .
C22 C 0.5473(7) -0.7742(6) 1.1189(6) 0.072(2) Uani 1 1 d . . .
H22 H 0.5138 -0.7341 1.1666 0.086 Uiso 1 1 calc R . .
C23 C 0.4696(8) -0.8365(8) 1.0109(7) 0.097(3) Uani 1 1 d . . .
H23 H 0.3833 -0.8375 0.9842 0.117 Uiso 1 1 calc R . .
C24 C 0.5197(8) -0.8969(9) 0.9427(7) 0.104(3) Uani 1 1 d . . .
H24 H 0.4662 -0.9407 0.8702 0.125 Uiso 1 1 calc R . .
C25 C 0.6463(7) -0.8946(6) 0.9782(5) 0.0610(19) Uani 1 1 d . . .
C26 C 0.7253(6) -0.8309(5) 1.0878(5) 0.0454(15) Uani 1 1 d . . .
H26 H 0.8118 -0.8290 1.1140 0.054 Uiso 1 1 calc R . .
C27 C 0.7034(8) -0.9635(6) 0.9062(5) 0.0614(19) Uani 1 1 d . . .
C28 C 1.5546(7) 0.1079(7) 1.4279(7) 0.073(2) Uani 1 1 d . . .
H28 H 1.5465 0.0575 1.3608 0.088 Uiso 1 1 calc R . .
C29 C 1.6412(8) 0.1048(8) 1.5269(8) 0.084(3) Uani 1 1 d . . .
H29 H 1.6929 0.0546 1.5274 0.101 Uiso 1 1 calc R . .
C30 C 1.6502(9) 0.1746(10) 1.6224(9) 0.104(4) Uani 1 1 d . . .
H30 H 1.7070 0.1720 1.6912 0.125 Uiso 1 1 calc R . .
C31 C 1.5760(9) 0.2516(8) 1.6211(6) 0.093(3) Uani 1 1 d . . .
H31 H 1.5826 0.3005 1.6886 0.112 Uiso 1 1 calc R . .
C32 C 1.4917(7) 0.2552(6) 1.5186(5) 0.0571(18) Uani 1 1 d . . .
C33 C 1.4130(7) 0.3346(6) 1.5072(5) 0.0544(17) Uani 1 1 d . . .
C34 C 1.4348(9) 0.4321(7) 1.5913(7) 0.081(3) Uani 1 1 d . . .
H34 H 1.4999 0.4466 1.6613 0.097 Uiso 1 1 calc R . .
C35 C 1.3615(11) 0.5070(8) 1.5725(10) 0.102(3) Uani 1 1 d . . .
H35 H 1.3750 0.5719 1.6295 0.122 Uiso 1 1 calc R . .
C36 C 1.2714(10) 0.4857(7) 1.4723(11) 0.092(3) Uani 1 1 d . . .
H36 H 1.2226 0.5372 1.4568 0.111 Uiso 1 1 calc R . .
C37 C 1.2497(7) 0.3878(6) 1.3910(7) 0.070(2) Uani 1 1 d . . .
H37 H 1.1829 0.3726 1.3219 0.084 Uiso 1 1 calc R . .
N1 N 1.4793(5) 0.1817(4) 1.4231(4) 0.0527(13) Uani 1 1 d . . .
N2 N 1.3199(5) 0.3131(4) 1.4062(4) 0.0499(13) Uani 1 1 d . . .
O1 O 1.0273(5) 0.0763(3) 1.1933(3) 0.0540(12) Uani 1 1 d . . .
O2 O 1.1730(4) 0.0368(3) 1.3291(3) 0.0506(11) Uani 1 1 d . . .
O3 O 0.9278(4) -0.2317(3) 1.4731(3) 0.0488(11) Uani 1 1 d . . .
O4 O 0.9763(5) -0.4544(4) 1.2255(3) 0.0675(14) Uani 1 1 d . . .
O5 O 0.9056(6) -0.1659(4) 1.0079(4) 0.0790(16) Uani 1 1 d . . .
O6 O 0.7488(5) -0.2609(4) 0.8462(4) 0.0755(15) Uani 1 1 d . . .
O7 O 0.7451(4) -0.7083(4) 1.2648(3) 0.0532(11) Uani 1 1 d . . .
O8 O 0.8150(5) -0.9557(5) 0.9394(4) 0.0771(16) Uani 1 1 d . . .
O9 O 0.6256(5) -1.0282(5) 0.8154(4) 0.0867(17) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O5 2.208(5) 2_757 ?
Cd1 O5 2.208(5) . ?
Cd1 O8 2.212(5) 1_565 ?
Cd1 O8 2.212(5) 2_747 ?
Cd1 O1 2.384(4) . ?
Cd1 O1 2.384(4) 2_757 ?
Cd2 O6 2.188(4) 2_757 ?
Cd2 O9 2.201(5) 2_747 ?
Cd2 O2 2.211(4) . ?
Cd2 N2 2.348(5) . ?
Cd2 N1 2.400(5) . ?
C1 O2 1.245(7) . ?
C1 O1 1.264(6) . ?
C1 C2 1.498(8) . ?
C2 C3 1.367(9) . ?
C2 C7 1.392(7) . ?
C3 C4 1.377(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.344(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.373(8) . ?
C6 O3 1.377(6) . ?
C7 H7 0.9300 . ?
C8 O3 1.430(7) . ?
C8 C9 1.498(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.382(8) . ?
C9 C11 1.384(7) 2_748 ?
C10 C11 1.402(7) . ?
C10 C12 1.519(7) . ?
C11 C9 1.384(7) 2_748 ?
C11 C20 1.483(7) . ?
C12 O4 1.389(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.354(9) . ?
C13 C14 1.374(11) . ?
C13 O4 1.407(8) . ?
C14 C15 1.340(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(8) . ?
C17 C19 1.481(9) . ?
C18 H18 0.9300 . ?
C19 O5 1.231(7) . ?
C19 O6 1.240(7) . ?
C20 O7 1.425(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C26 1.362(8) . ?
C21 O7 1.364(7) . ?
C21 C22 1.375(9) . ?
C22 C23 1.371(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.393(8) . ?
C25 C27 1.509(10) . ?
C26 H26 0.9300 . ?
C27 O8 1.186(9) . ?
C27 O9 1.237(8) . ?
C28 N1 1.358(9) . ?
C28 C29 1.359(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.321(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.383(10) . ?
C31 H31 0.9300 . ?
C32 N1 1.330(8) . ?
C32 C33 1.444(10) . ?
C33 N2 1.337(8) . ?
C33 C34 1.382(10) . ?
C34 C35 1.364(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.315(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.368(12) . ?
C36 H36 0.9300 . ?
C37 N2 1.332(9) . ?
C37 H37 0.9300 . ?
O6 Cd2 2.188(4) 2_757 ?
O8 Cd1 2.212(5) 1_545 ?
O9 Cd2 2.201(5) 2_747 ?

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 Cd1 O5 180.000 2_757 . ?
O5 Cd1 O8 88.5(2) 2_757 1_565 ?
O5 Cd1 O8 91.5(2) . 1_565 ?
O5 Cd1 O8 91.5(2) 2_757 2_747 ?
O5 Cd1 O8 88.5(2) . 2_747 ?
O8 Cd1 O8 180.000 1_565 2_747 ?
O5 Cd1 O1 91.19(16) 2_757 . ?
O5 Cd1 O1 88.81(16) . . ?
O8 Cd1 O1 91.75(17) 1_565 . ?
O8 Cd1 O1 88.25(17) 2_747 . ?
O5 Cd1 O1 88.81(16) 2_757 2_757 ?
O5 Cd1 O1 91.19(16) . 2_757 ?
O8 Cd1 O1 88.25(17) 1_565 2_757 ?
O8 Cd1 O1 91.75(17) 2_747 2_757 ?
O1 Cd1 O1 180.000 . 2_757 ?
O6 Cd2 O9 104.6(2) 2_757 2_747 ?
O6 Cd2 O2 137.49(19) 2_757 . ?
O9 Cd2 O2 100.4(2) 2_747 . ?
O6 Cd2 N2 82.86(18) 2_757 . ?
O9 Cd2 N2 146.15(19) 2_747 . ?
O2 Cd2 N2 94.98(16) . . ?
O6 Cd2 N1 123.82(19) 2_757 . ?
O9 Cd2 N1 81.70(19) 2_747 . ?
O2 Cd2 N1 93.23(17) . . ?
N2 Cd2 N1 67.39(19) . . ?
O2 C1 O1 123.1(6) . . ?
O2 C1 C2 117.4(5) . . ?
O1 C1 C2 119.5(6) . . ?
C3 C2 C7 120.2(6) . . ?
C3 C2 C1 122.0(5) . . ?
C7 C2 C1 117.7(6) . . ?
C2 C3 C4 119.0(6) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 121.0(7) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C6 C5 C4 119.3(6) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 121.6(5) . . ?
C5 C6 O3 114.9(5) . . ?
C7 C6 O3 123.5(5) . . ?
C6 C7 C2 118.7(6) . . ?
C6 C7 H7 120.7 . . ?
C2 C7 H7 120.7 . . ?
O3 C8 C9 109.0(5) . . ?
O3 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
O3 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C11 120.6(5) . 2_748 ?
C10 C9 C8 118.8(4) . . ?
C11 C9 C8 120.5(5) 2_748 . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 C12 120.8(5) . . ?
C11 C10 C12 119.3(5) . . ?
C9 C11 C10 119.4(5) 2_748 . ?
C9 C11 C20 121.0(5) 2_748 . ?
C10 C11 C20 119.6(4) . . ?
O4 C12 C10 109.3(5) . . ?
O4 C12 H12A 109.8 . . ?
C10 C12 H12A 109.8 . . ?
O4 C12 H12B 109.8 . . ?
C10 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C18 C13 C14 120.7(6) . . ?
C18 C13 O4 120.6(7) . . ?
C14 C13 O4 118.7(6) . . ?
C15 C14 C13 120.2(7) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.1(8) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 120.4(7) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 117.6(6) . . ?
C18 C17 C19 121.9(6) . . ?
C16 C17 C19 120.5(6) . . ?
C13 C18 C17 121.0(7) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
O5 C19 O6 126.7(6) . . ?
O5 C19 C17 115.6(6) . . ?
O6 C19 C17 117.4(6) . . ?
O7 C20 C11 108.3(5) . . ?
O7 C20 H20A 110.0 . . ?
C11 C20 H20A 110.0 . . ?
O7 C20 H20B 110.0 . . ?
C11 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C26 C21 O7 123.3(6) . . ?
C26 C21 C22 121.0(6) . . ?
O7 C21 C22 115.7(6) . . ?
C23 C22 C21 119.5(7) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 119.5(8) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 121.6(7) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 118.9(7) . . ?
C24 C25 C27 122.7(6) . . ?
C26 C25 C27 118.3(6) . . ?
C21 C26 C25 119.5(6) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.3 . . ?
O8 C27 O9 124.8(7) . . ?
O8 C27 C25 120.1(6) . . ?
O9 C27 C25 115.0(7) . . ?
N1 C28 C29 122.7(8) . . ?
N1 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C30 C29 C28 118.5(9) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C29 C30 C31 120.5(8) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 119.5(9) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
N1 C32 C31 119.7(8) . . ?
N1 C32 C33 116.3(5) . . ?
C31 C32 C33 124.0(7) . . ?
N2 C33 C34 120.2(7) . . ?
N2 C33 C32 116.1(6) . . ?
C34 C33 C32 123.6(7) . . ?
C35 C34 C33 120.6(9) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 118.7(9) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C37 119.8(9) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
N2 C37 C36 123.0(8) . . ?
N2 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
C32 N1 C28 119.0(6) . . ?
C32 N1 Cd2 116.9(4) . . ?
C28 N1 Cd2 121.4(5) . . ?
C37 N2 C33 117.7(6) . . ?
C37 N2 Cd2 122.5(5) . . ?
C33 N2 Cd2 119.8(4) . . ?
C1 O1 Cd1 127.2(4) . . ?
C1 O2 Cd2 104.7(3) . . ?
C6 O3 C8 116.3(4) . . ?
C12 O4 C13 109.6(6) . . ?
C19 O5 Cd1 137.1(4) . . ?
C19 O6 Cd2 134.7(4) . 2_757 ?
C21 O7 C20 116.4(5) . . ?
C27 O8 Cd1 160.9(6) . 1_545 ?
C27 O9 Cd2 111.2(5) . 2_747 ?

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 C1 C2 C3 163.9(6) . . . . ?
O1 C1 C2 C3 -14.7(9) . . . . ?
O2 C1 C2 C7 -13.7(8) . . . . ?
O1 C1 C2 C7 167.7(5) . . . . ?
C7 C2 C3 C4 1.6(10) . . . . ?
C1 C2 C3 C4 -175.9(7) . . . . ?
C2 C3 C4 C5 -4.7(13) . . . . ?
C3 C4 C5 C6 3.2(13) . . . . ?
C4 C5 C6 C7 1.5(11) . . . . ?
C4 C5 C6 O3 -179.1(7) . . . . ?
C5 C6 C7 C2 -4.5(9) . . . . ?
O3 C6 C7 C2 176.1(5) . . . . ?
C3 C2 C7 C6 2.8(9) . . . . ?
C1 C2 C7 C6 -179.5(5) . . . . ?
O3 C8 C9 C10 82.3(7) . . . . ?
O3 C8 C9 C11 -100.0(6) . . . 2_748 ?
C11 C9 C10 C11 -3.3(9) 2_748 . . . ?
C8 C9 C10 C11 174.3(5) . . . . ?
C11 C9 C10 C12 174.1(6) 2_748 . . . ?
C8 C9 C10 C12 -8.2(9) . . . . ?
C9 C10 C11 C9 3.3(9) . . . 2_748 ?
C12 C10 C11 C9 -174.2(6) . . . 2_748 ?
C9 C10 C11 C20 -174.3(6) . . . . ?
C12 C10 C11 C20 8.3(8) . . . . ?
C9 C10 C12 O4 93.1(7) . . . . ?
C11 C10 C12 O4 -89.4(7) . . . . ?
C18 C13 C14 C15 1.2(16) . . . . ?
O4 C13 C14 C15 -178.2(10) . . . . ?
C13 C14 C15 C16 -2.5(18) . . . . ?
C14 C15 C16 C17 2.4(18) . . . . ?
C15 C16 C17 C18 -1.1(15) . . . . ?
C15 C16 C17 C19 177.8(10) . . . . ?
C14 C13 C18 C17 0.1(13) . . . . ?
O4 C13 C18 C17 179.5(7) . . . . ?
C16 C17 C18 C13 -0.1(13) . . . . ?
C19 C17 C18 C13 -179.1(8) . . . . ?
C18 C17 C19 O5 21.2(11) . . . . ?
C16 C17 C19 O5 -157.7(9) . . . . ?
C18 C17 C19 O6 -164.2(7) . . . . ?
C16 C17 C19 O6 16.9(12) . . . . ?
C9 C11 C20 O7 98.0(6) 2_748 . . . ?
C10 C11 C20 O7 -84.5(6) . . . . ?
C26 C21 C22 C23 -0.7(11) . . . . ?
O7 C21 C22 C23 -179.6(7) . . . . ?
C21 C22 C23 C24 1.4(14) . . . . ?
C22 C23 C24 C25 -1.8(17) . . . . ?
C23 C24 C25 C26 1.5(15) . . . . ?
C23 C24 C25 C27 177.9(9) . . . . ?
O7 C21 C26 C25 179.2(6) . . . . ?
C22 C21 C26 C25 0.4(10) . . . . ?
C24 C25 C26 C21 -0.8(11) . . . . ?
C27 C25 C26 C21 -177.4(6) . . . . ?
C24 C25 C27 O8 177.4(9) . . . . ?
C26 C25 C27 O8 -6.1(11) . . . . ?
C24 C25 C27 O9 -4.7(12) . . . . ?
C26 C25 C27 O9 171.8(7) . . . . ?
N1 C28 C29 C30 1.6(13) . . . . ?
C28 C29 C30 C31 -2.1(15) . . . . ?
C29 C30 C31 C32 0.0(15) . . . . ?
C30 C31 C32 N1 2.7(13) . . . . ?
C30 C31 C32 C33 -177.8(8) . . . . ?
N1 C32 C33 N2 12.0(9) . . . . ?
C31 C32 C33 N2 -167.4(7) . . . . ?
N1 C32 C33 C34 -163.9(6) . . . . ?
C31 C32 C33 C34 16.6(11) . . . . ?
N2 C33 C34 C35 0.2(11) . . . . ?
C32 C33 C34 C35 176.0(8) . . . . ?
C33 C34 C35 C36 -1.2(13) . . . . ?
C34 C35 C36 C37 2.5(14) . . . . ?
C35 C36 C37 N2 -3.0(13) . . . . ?
C31 C32 N1 C28 -3.2(10) . . . . ?
C33 C32 N1 C28 177.3(6) . . . . ?
C31 C32 N1 Cd2 158.5(6) . . . . ?
C33 C32 N1 Cd2 -20.9(8) . . . . ?
C29 C28 N1 C32 1.0(11) . . . . ?
C29 C28 N1 Cd2 -159.8(6) . . . . ?
O6 Cd2 N1 C32 80.0(5) 2_757 . . . ?
O9 Cd2 N1 C32 -177.9(5) 2_747 . . . ?
O2 Cd2 N1 C32 -77.9(5) . . . . ?
N2 Cd2 N1 C32 16.2(4) . . . . ?
O6 Cd2 N1 C28 -118.8(6) 2_757 . . . ?
O9 Cd2 N1 C28 -16.7(6) 2_747 . . . ?
O2 Cd2 N1 C28 83.4(6) . . . . ?
N2 Cd2 N1 C28 177.4(6) . . . . ?
C36 C37 N2 C33 2.0(10) . . . . ?
C36 C37 N2 Cd2 -177.8(6) . . . . ?
C34 C33 N2 C37 -0.6(9) . . . . ?
C32 C33 N2 C37 -176.6(6) . . . . ?
C34 C33 N2 Cd2 179.2(5) . . . . ?
C32 C33 N2 Cd2 3.2(7) . . . . ?
O6 Cd2 N2 C37 38.7(5) 2_757 . . . ?
O9 Cd2 N2 C37 144.4(5) 2_747 . . . ?
O2 Cd2 N2 C37 -98.6(5) . . . . ?
N1 Cd2 N2 C37 170.0(6) . . . . ?
O6 Cd2 N2 C33 -141.1(5) 2_757 . . . ?
O9 Cd2 N2 C33 -35.4(6) 2_747 . . . ?
O2 Cd2 N2 C33 81.6(4) . . . . ?
N1 Cd2 N2 C33 -9.8(4) . . . . ?
O2 C1 O1 Cd1 84.7(7) . . . . ?
C2 C1 O1 Cd1 -96.7(6) . . . . ?
O5 Cd1 O1 C1 -138.7(5) 2_757 . . . ?
O5 Cd1 O1 C1 41.3(5) . . . . ?
O8 Cd1 O1 C1 132.8(5) 1_565 . . . ?
O8 Cd1 O1 C1 -47.2(5) 2_747 . . . ?
O1 Cd1 O1 C1 22.6(16) 2_757 . . . ?
O1 C1 O2 Cd2 3.8(7) . . . . ?
C2 C1 O2 Cd2 -174.8(4) . . . . ?
O6 Cd2 O2 C1 11.3(5) 2_757 . . . ?
O9 Cd2 O2 C1 -114.2(4) 2_747 . . . ?
N2 Cd2 O2 C1 96.1(4) . . . . ?
N1 Cd2 O2 C1 163.7(4) . . . . ?
C5 C6 O3 C8 162.2(6) . . . . ?
C7 C6 O3 C8 -18.3(8) . . . . ?
C9 C8 O3 C6 -147.7(5) . . . . ?
C10 C12 O4 C13 169.0(5) . . . . ?
C18 C13 O4 C12 86.6(9) . . . . ?
C14 C13 O4 C12 -94.0(9) . . . . ?
O6 C19 O5 Cd1 -23.1(13) . . . . ?
C17 C19 O5 Cd1 150.9(6) . . . . ?
O5 Cd1 O5 C19 80(95) 2_757 . . . ?
O8 Cd1 O5 C19 63.5(8) 1_565 . . . ?
O8 Cd1 O5 C19 -116.5(8) 2_747 . . . ?
O1 Cd1 O5 C19 155.3(8) . . . . ?
O1 Cd1 O5 C19 -24.7(8) 2_757 . . . ?
O5 C19 O6 Cd2 9.6(12) . . . 2_757 ?
C17 C19 O6 Cd2 -164.3(5) . . . 2_757 ?
C26 C21 O7 C20 14.1(8) . . . . ?
C22 C21 O7 C20 -167.1(6) . . . . ?
C11 C20 O7 C21 163.6(5) . . . . ?
O9 C27 O8 Cd1 -62.8(19) . . . 1_545 ?
C25 C27 O8 Cd1 114.8(14) . . . 1_545 ?
O8 C27 O9 Cd2 9.9(10) . . . 2_747 ?
C25 C27 O9 Cd2 -167.8(5) . . . 2_747 ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.105
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-5
_database_code_depnum_ccdc_archive 'CCDC 1045521'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H52 Cd3 N4 O18'
_chemical_formula_sum            'C78 H52 Cd3 N4 O18'
_chemical_formula_weight         1670.44

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'
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                   11.4270(9)
_cell_length_b                   12.1650(10)
_cell_length_c                   13.2170(10)
_cell_angle_alpha                100.658(7)
_cell_angle_beta                 107.125(7)
_cell_angle_gamma                98.125(6)
_cell_volume                     1687.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3246
_cell_measurement_theta_min      2.7041
_cell_measurement_theta_max      29.1294

_exptl_crystal_description       strip
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8075
_exptl_absorpt_correction_T_max  0.8544
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10672
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.35
_reflns_number_total             6020
_reflns_number_gt                4326
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

The distances of c21'...c22', c22'...c23', c23'...c24', c24'...c25', c25'...c26',
c26'...c21'were restrained to 1.40+-0.01 Å.
For  C32, c32', c26,  c38,  c37, c36, c25, c24 and c23 atoms, some anisotropic 
displacement ellipsoids were rather elongated which led us to use the ISOR
restraint.
For c31, c36, c35, c36,  c30, c31, c34 and c35 atoms, DELU restraints were used 
to make them behave similar anisotropic displacement parameters.
;

_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)+(0.0757P)²+2.1374P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6020
_refine_ls_number_parameters     479
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 1.0000 1.0000 0.0479(2) Uani 1 2 d S . .
Cd2 Cd -0.28099(4) -0.13785(4) 0.75082(4) 0.05007(18) Uani 1 1 d . . .
C1 C 0.2833(8) 0.9433(6) 1.0805(6) 0.069(2) Uani 1 1 d . . .
C2 C 0.3376(7) 0.8769(6) 1.0032(6) 0.070(2) Uani 1 1 d . . .
C3 C 0.2596(6) 0.8161(5) 0.9016(5) 0.0543(16) Uani 1 1 d . . .
H3 H 0.1738 0.8123 0.8823 0.065 Uiso 1 1 calc R . .
C4 C 0.3087(6) 0.7612(5) 0.8288(6) 0.0530(16) Uani 1 1 d . . .
C5 C 0.4350(7) 0.7685(7) 0.8552(7) 0.084(3) Uani 1 1 d . . .
H5 H 0.4681 0.7326 0.8048 0.101 Uiso 1 1 calc R . .
C6 C 0.5129(9) 0.8298(10) 0.9572(9) 0.123(4) Uani 1 1 d . . .
H6 H 0.5988 0.8342 0.9767 0.147 Uiso 1 1 calc R . .
C7 C 0.4640(8) 0.8829(9) 1.0283(8) 0.116(4) Uani 1 1 d . . .
H7 H 0.5173 0.9250 1.0965 0.139 Uiso 1 1 calc R . .
C8 C 0.1079(6) 0.6720(5) 0.7042(5) 0.0555(16) Uani 1 1 d . . .
H8A H 0.0729 0.7397 0.6990 0.067 Uiso 1 1 calc R . .
H8B H 0.0895 0.6421 0.7622 0.067 Uiso 1 1 calc R . .
C9 C 0.0533(6) 0.5834(5) 0.5977(5) 0.0473(14) Uani 1 1 d . . .
C10 C 0.0372(6) 0.4671(5) 0.5989(5) 0.0512(15) Uani 1 1 d . . .
C11 C -0.0175(6) 0.3849(5) 0.5002(5) 0.0459(14) Uani 1 1 d . . .
C12 C -0.0416(7) 0.2600(5) 0.5026(7) 0.0618(18) Uani 1 1 d . . .
H12A H -0.0775 0.2500 0.5592 0.074 Uiso 1 1 calc R . .
H12B H -0.1000 0.2147 0.4331 0.074 Uiso 1 1 calc R . .
C13 C 0.0997(6) 0.1563(5) 0.5961(5) 0.0466(14) Uani 1 1 d . . .
C14 C 0.0109(6) 0.0912(4) 0.6222(5) 0.0452(14) Uani 1 1 d . . .
H14 H -0.0734 0.0867 0.5855 0.054 Uiso 1 1 calc R . .
C15 C 0.0439(6) 0.0318(4) 0.7024(5) 0.0457(14) Uani 1 1 d . . .
C16 C 0.1658(7) 0.0349(7) 0.7533(7) 0.071(2) Uani 1 1 d . . .
H16 H 0.1889 -0.0033 0.8085 0.086 Uiso 1 1 calc R . .
C17 C 0.2574(8) 0.0962(9) 0.7224(9) 0.101(3) Uani 1 1 d . . .
H17 H 0.3413 0.0953 0.7544 0.121 Uiso 1 1 calc R . .
C18 C 0.2240(8) 0.1569(7) 0.6458(8) 0.077(2) Uani 1 1 d . . .
H18 H 0.2852 0.1991 0.6268 0.092 Uiso 1 1 calc R . .
C19 C -0.0572(6) -0.0328(5) 0.7325(5) 0.0519(15) Uani 1 1 d . . .
C20 C 0.0760(11) 0.4302(7) 0.7053(6) 0.079(3) Uani 1 1 d . . .
C21 C 0.2277(12) 0.4289(8) 0.8496(7) 0.075(4) Uani 0.50 1 d PG . .
C22 C 0.1756(9) 0.3422(7) 0.8884(7) 0.066(4) Uani 0.50 1 d PG . .
C23 C 0.2295(10) 0.3358(8) 0.9956(8) 0.064(3) Uani 0.50 1 d PGU . .
C24 C 0.3354(11) 0.4162(11) 1.0640(7) 0.108(6) Uani 0.50 1 d PGU . .
C25 C 0.3875(10) 0.5030(10) 1.0252(10) 0.140(8) Uani 0.50 1 d PGU . .
C26 C 0.3336(12) 0.5093(9) 0.9180(11) 0.117(7) Uani 0.50 1 d PGU . .
C21' C 0.0460(11) 0.4437(9) 0.8703(8) 0.079(4) Uiso 0.50 1 d PGD . .
C22' C 0.0810(10) 0.3489(7) 0.9061(7) 0.056(3) Uiso 0.50 1 d PGD . .
C23' C 0.1312(10) 0.3559(8) 1.0171(8) 0.065(4) Uiso 0.50 1 d PGD . .
C24' C 0.1463(14) 0.4577(11) 1.0923(7) 0.109(6) Uiso 0.50 1 d PGD . .
C25' C 0.1113(16) 0.5524(8) 1.0565(11) 0.127(8) Uiso 0.50 1 d PGD . .
C26' C 0.0612(14) 0.5454(8) 0.9455(12) 0.124(7) Uiso 0.50 1 d PGD . .
C27 C 0.1725(8) 0.2438(7) 1.0472(6) 0.073(2) Uani 1 1 d . . .
C28 C -0.5466(8) -0.0805(7) 0.6042(8) 0.089(3) Uani 1 1 d . . .
H28 H -0.5378 -0.0288 0.6687 0.107 Uiso 1 1 calc R . .
C29 C -0.6399(8) -0.0778(9) 0.5071(11) 0.105(3) Uani 1 1 d . . .
H29 H -0.6904 -0.0242 0.5076 0.126 Uiso 1 1 calc R . .
C30 C -0.6541(9) -0.1512(9) 0.4171(9) 0.096(2) Uani 1 1 d U . .
H30 H -0.7141 -0.1490 0.3528 0.116 Uiso 1 1 calc R . .
C31 C -0.5814(8) -0.2323(8) 0.4161(8) 0.091(2) Uani 1 1 d U . .
C32 C -0.4739(16) -0.2350(14) 0.5123(14) 0.044(5) Uani 0.50 1 d PU . .
C32' C -0.5025(17) -0.2252(14) 0.5175(15) 0.048(5) Uani 0.50 1 d PU . .
C33 C -0.4112(7) -0.3145(6) 0.5174(6) 0.0618(19) Uani 1 1 d . . .
C34 C -0.4315(9) -0.3993(8) 0.4247(8) 0.094(2) Uani 1 1 d U . .
C35 C -0.5289(12) -0.3914(11) 0.3247(11) 0.124(3) Uani 1 1 d U . .
H35 H -0.5428 -0.4462 0.2609 0.149 Uiso 1 1 calc R . .
C36 C -0.5929(14) -0.3176(11) 0.3199(12) 0.137(3) Uani 1 1 d U . .
H36 H -0.6496 -0.3169 0.2532 0.165 Uiso 1 1 calc R . .
C37 C -0.3553(11) -0.4798(10) 0.4345(11) 0.117(3) Uani 1 1 d U . .
H37 H -0.3618 -0.5345 0.3727 0.141 Uiso 1 1 calc R . .
C38 C -0.2798(10) -0.4804(9) 0.5228(9) 0.100(3) Uani 1 1 d U . .
H38 H -0.2371 -0.5399 0.5279 0.120 Uiso 1 1 calc R . .
C39 C -0.2559(8) -0.3879(7) 0.6207(10) 0.092(3) Uani 1 1 d . . .
H39 H -0.1949 -0.3861 0.6860 0.110 Uiso 1 1 calc R . .
N1 N -0.4711(5) -0.1546(4) 0.6060(5) 0.0577(14) Uani 1 1 d . . .
N2 N -0.3223(5) -0.3086(4) 0.6140(5) 0.0577(14) Uani 1 1 d . . .
O1 O 0.1747(6) 0.9367(6) 1.0545(5) 0.101(2) Uani 1 1 d . . .
O2 O 0.3590(6) 1.0057(6) 1.1675(6) 0.122(3) Uani 1 1 d . . .
O3 O 0.2391(4) 0.6993(4) 0.7260(4) 0.0641(12) Uani 1 1 d . . .
O4 O -0.1690(4) -0.0376(4) 0.6750(4) 0.0625(12) Uani 1 1 d . . .
O5 O -0.0299(5) -0.0781(3) 0.8114(4) 0.0585(11) Uani 1 1 d . . .
O6 O 0.0766(4) 0.2241(3) 0.5243(4) 0.0596(12) Uani 1 1 d . . .
O7 O 0.1010(7) 0.1624(5) 0.9869(5) 0.0944(19) Uani 1 1 d . . .
O8 O 0.2459(6) 0.2527(6) 1.1405(5) 0.103(2) Uani 1 1 d . . .
O9 O 0.1811(12) 0.4456(10) 0.7446(9) 0.080(3) Uani 0.50 1 d P . .
O9' O 0.0026(9) 0.4442(7) 0.7608(8) 0.060(2) Uiso 0.50 1 d P . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O7 2.205(5) 2_567 ?
Cd1 O7 2.205(5) 1_565 ?
Cd1 O1 2.212(6) . ?
Cd1 O1 2.212(6) 2_577 ?
Cd1 O5 2.401(4) 2_567 ?
Cd1 O5 2.401(4) 1_565 ?
Cd2 O8 2.177(5) 2_557 ?
Cd2 O2 2.208(6) 2_567 ?
Cd2 O4 2.212(4) . ?
Cd2 N2 2.375(6) . ?
Cd2 N1 2.389(5) . ?
C1 O1 1.172(9) . ?
C1 O2 1.247(9) . ?
C1 C2 1.514(10) . ?
C2 C7 1.372(11) . ?
C2 C3 1.373(9) . ?
C3 C4 1.368(9) . ?
C3 H3 0.9300 . ?
C4 O3 1.364(8) . ?
C4 C5 1.367(10) . ?
C5 C6 1.379(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.341(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.417(8) . ?
C8 C9 1.504(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C11 1.382(8) 2_566 ?
C9 C10 1.405(8) . ?
C10 C11 1.397(9) . ?
C10 C20 1.517(9) . ?
C11 C9 1.382(8) 2_566 ?
C11 C12 1.514(8) . ?
C12 O6 1.444(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O6 1.361(7) . ?
C13 C14 1.362(9) . ?
C13 C18 1.376(10) . ?
C14 C15 1.383(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.348(9) . ?
C15 C19 1.498(9) . ?
C16 C17 1.401(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.358(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O5 1.247(7) . ?
C19 O4 1.266(8) . ?
C20 O9 1.131(13) . ?
C20 O9' 1.275(12) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C21 O9 1.397(13) . ?
C22 C22' 1.182(14) . ?
C22 C23 1.3900 . ?
C22 C23' 1.899(14) . ?
C23 C23' 1.282(15) . ?
C23 C24 1.3900 . ?
C23 C27 1.575(11) . ?
C23 C22' 1.808(14) . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C21' O9' 1.387(13) . ?
C21' C22' 1.3900 . ?
C21' C26' 1.3900 . ?
C22' C23' 1.3900 . ?
C23' C24' 1.3900 . ?
C23' C27 1.586(11) . ?
C24' C25' 1.3900 . ?
C25' C26' 1.3900 . ?
C27 O7 1.175(9) . ?
C27 O8 1.245(9) . ?
C28 N1 1.332(9) . ?
C28 C29 1.416(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.300(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(13) . ?
C30 H30 0.9300 . ?
C31 C32' 1.356(19) . ?
C31 C36 1.444(16) . ?
C31 C32 1.495(19) . ?
C32 C33 1.282(18) . ?
C32 N1 1.418(18) . ?
C32' N1 1.237(18) . ?
C32' C33 1.609(18) . ?
C33 N2 1.361(9) . ?
C33 C34 1.385(11) . ?
C34 C37 1.399(14) . ?
C34 C35 1.485(15) . ?
C35 C36 1.234(15) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.232(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.477(14) . ?
C38 H38 0.9300 . ?
C39 N2 1.309(9) . ?
C39 H39 0.9300 . ?
O2 Cd2 2.208(6) 2_567 ?
O5 Cd1 2.401(4) 1_545 ?
O7 Cd1 2.205(5) 1_545 ?
O8 Cd2 2.177(5) 2_557 ?

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
O7 Cd1 O7 180.000 2_567 1_565 ?
O7 Cd1 O1 87.6(3) 2_567 . ?
O7 Cd1 O1 92.4(3) 1_565 . ?
O7 Cd1 O1 92.4(3) 2_567 2_577 ?
O7 Cd1 O1 87.6(3) 1_565 2_577 ?
O1 Cd1 O1 180.000 . 2_577 ?
O7 Cd1 O5 88.69(17) 2_567 2_567 ?
O7 Cd1 O5 91.31(17) 1_565 2_567 ?
O1 Cd1 O5 87.77(19) . 2_567 ?
O1 Cd1 O5 92.23(19) 2_577 2_567 ?
O7 Cd1 O5 91.31(18) 2_567 1_565 ?
O7 Cd1 O5 88.69(17) 1_565 1_565 ?
O1 Cd1 O5 92.23(19) . 1_565 ?
O1 Cd1 O5 87.77(19) 2_577 1_565 ?
O5 Cd1 O5 180.000 2_567 1_565 ?
O8 Cd2 O2 104.7(3) 2_557 2_567 ?
O8 Cd2 O4 135.8(2) 2_557 . ?
O2 Cd2 O4 102.0(3) 2_567 . ?
O8 Cd2 N2 82.9(2) 2_557 . ?
O2 Cd2 N2 147.0(2) 2_567 . ?
O4 Cd2 N2 93.31(18) . . ?
O8 Cd2 N1 125.9(2) 2_557 . ?
O2 Cd2 N1 81.2(2) 2_567 . ?
O4 Cd2 N1 92.46(19) . . ?
N2 Cd2 N1 69.01(19) . . ?
O1 C1 O2 123.8(7) . . ?
O1 C1 C2 119.2(7) . . ?
O2 C1 C2 116.9(7) . . ?
C7 C2 C3 118.7(7) . . ?
C7 C2 C1 121.8(7) . . ?
C3 C2 C1 119.3(6) . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
O3 C4 C5 115.2(6) . . ?
O3 C4 C3 124.1(6) . . ?
C5 C4 C3 120.7(6) . . ?
C4 C5 C6 119.3(7) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 119.6(8) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C2 121.9(8) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
O3 C8 C9 107.0(5) . . ?
O3 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
O3 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
C11 C9 C10 119.9(5) 2_566 . ?
C11 C9 C8 121.0(5) 2_566 . ?
C10 C9 C8 119.1(6) . . ?
C11 C10 C9 119.0(5) . . ?
C11 C10 C20 120.0 . . ?
C9 C10 C20 121.0(6) . . ?
C9 C11 C10 121.0(5) 2_566 . ?
C9 C11 C12 120.2(6) 2_566 . ?
C10 C11 C12 118.7(6) . . ?
O6 C12 C11 107.8(5) . . ?
O6 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
O6 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.5 . . ?
O6 C13 C14 125.3(6) . . ?
O6 C13 C18 115.5(6) . . ?
C14 C13 C18 119.2(6) . . ?
C13 C14 C15 121.1(6) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 119.7(6) . . ?
C16 C15 C19 121.3(6) . . ?
C14 C15 C19 118.9(6) . . ?
C15 C16 C17 119.4(7) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 120.2(8) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 120.2(7) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
O5 C19 O4 123.0(6) . . ?
O5 C19 C15 120.3(6) . . ?
O4 C19 C15 116.7(6) . . ?
O9 C20 O9' 122.5(10) . . ?
O9 C20 C10 113.0(10) . . ?
O9' C20 C10 114.0(7) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 O9 125.4(9) . . ?
C26 C21 O9 114.6(9) . . ?
C22' C22 C23 88.9(8) . . ?
C22' C22 C21 117.7(8) . . ?
C23 C22 C21 120.0 . . ?
C22' C22 C23' 46.8(5) . . ?
C23 C22 C23' 42.5(5) . . ?
C21 C22 C23' 128.0(6) . . ?
C23' C23 C24 111.2(9) . . ?
C23' C23 C22 90.5(8) . . ?
C24 C23 C22 120.0 . . ?
C23' C23 C27 66.5(6) . . ?
C24 C23 C27 116.9(7) . . ?
C22 C23 C27 123.0(7) . . ?
C23' C23 C22' 50.0(5) . . ?
C24 C23 C22' 132.5(5) . . ?
C22 C23 C22' 40.8(5) . . ?
C27 C23 C22' 95.7(7) . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C25 C26 C21 120.0 . . ?
O9' C21' C22' 122.7(8) . . ?
O9' C21' C26' 117.2(8) . . ?
C22' C21' C26' 120.0 . . ?
C22 C22' C23' 94.8(8) . . ?
C22 C22' C21' 105.2(8) . . ?
C23' C22' C21' 120.0 . . ?
C22 C22' C23 50.3(5) . . ?
C23' C22' C23 45.0(6) . . ?
C21' C22' C23 129.5(6) . . ?
C23 C23' C22' 85.0(8) . . ?
C23 C23' C24' 116.2(9) . . ?
C22' C23' C24' 120.0 . . ?
C23 C23' C27 65.6(6) . . ?
C22' C23' C27 115.1(7) . . ?
C24' C23' C27 124.8(7) . . ?
C23 C23' C22 47.0(5) . . ?
C22' C23' C22 38.3(5) . . ?
C24' C23' C22 125.6(5) . . ?
C27 C23' C22 96.5(6) . . ?
C23' C24' C25' 120.0 . . ?
C26' C25' C24' 120.0 . . ?
C25' C26' C21' 120.0 . . ?
O7 C27 O8 128.5(7) . . ?
O7 C27 C23 117.3(7) . . ?
O8 C27 C23 108.6(7) . . ?
O7 C27 C23' 109.9(7) . . ?
O8 C27 C23' 118.0(7) . . ?
C23 C27 C23' 47.9(6) . . ?
N1 C28 C29 122.1(9) . . ?
N1 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C30 C29 C28 119.1(9) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 120.8(10) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32' C31 C30 111.4(12) . . ?
C32' C31 C36 124.6(12) . . ?
C30 C31 C36 124.0(11) . . ?
C32' C31 C32 14.4(10) . . ?
C30 C31 C32 123.5(11) . . ?
C36 C31 C32 112.3(11) . . ?
C33 C32 N1 122.9(13) . . ?
C33 C32 C31 125.2(13) . . ?
N1 C32 C31 110.2(13) . . ?
N1 C32' C31 134.2(15) . . ?
N1 C32' C33 112.3(13) . . ?
C31 C32' C33 112.3(13) . . ?
C32 C33 N2 117.9(9) . . ?
C32 C33 C34 119.7(11) . . ?
N2 C33 C34 122.4(8) . . ?
C32 C33 C32' 8.0(12) . . ?
N2 C33 C32' 117.0(8) . . ?
C34 C33 C32' 120.4(10) . . ?
C33 C34 C37 116.7(10) . . ?
C33 C34 C35 115.8(10) . . ?
C37 C34 C35 127.4(10) . . ?
C36 C35 C34 125.0(13) . . ?
C36 C35 H35 117.5 . . ?
C34 C35 H35 117.5 . . ?
C35 C36 C31 121.1(15) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C38 C37 C34 121.9(12) . . ?
C38 C37 H37 119.1 . . ?
C34 C37 H37 119.1 . . ?
C37 C38 C39 121.0(11) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
N2 C39 C38 118.8(10) . . ?
N2 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C32' N1 C28 111.5(10) . . ?
C32' N1 C32 14.7(11) . . ?
C28 N1 C32 123.8(10) . . ?
C32' N1 Cd2 123.3(9) . . ?
C28 N1 Cd2 124.6(5) . . ?
C32 N1 Cd2 109.6(8) . . ?
C39 N2 C33 118.9(7) . . ?
C39 N2 Cd2 124.8(6) . . ?
C33 N2 Cd2 115.7(4) . . ?
C1 O1 Cd1 154.9(7) . . ?
C1 O2 Cd2 114.1(5) . 2_567 ?
C4 O3 C8 115.9(5) . . ?
C19 O4 Cd2 103.3(4) . . ?
C19 O5 Cd1 129.4(4) . 1_545 ?
C13 O6 C12 116.7(5) . . ?
C27 O7 Cd1 136.6(5) . 1_545 ?
C27 O8 Cd2 134.6(5) . 2_557 ?
C20 O9 C21 118.0(11) . . ?
C20 O9' C21' 118.3(9) . . ?

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
O1 C1 C2 C7 178.8(10) . . . . ?
O2 C1 C2 C7 1.3(14) . . . . ?
O1 C1 C2 C3 4.1(13) . . . . ?
O2 C1 C2 C3 -173.4(8) . . . . ?
C7 C2 C3 C4 1.4(13) . . . . ?
C1 C2 C3 C4 176.2(7) . . . . ?
C2 C3 C4 O3 -179.7(7) . . . . ?
C2 C3 C4 C5 -1.7(11) . . . . ?
O3 C4 C5 C6 179.8(10) . . . . ?
C3 C4 C5 C6 1.6(14) . . . . ?
C4 C5 C6 C7 -1.3(18) . . . . ?
C5 C6 C7 C2 1(2) . . . . ?
C3 C2 C7 C6 -1.1(18) . . . . ?
C1 C2 C7 C6 -175.8(11) . . . . ?
O3 C8 C9 C11 -88.6(7) . . . 2_566 ?
O3 C8 C9 C10 92.3(7) . . . . ?
C11 C9 C10 C11 -1.3(10) 2_566 . . . ?
C8 C9 C10 C11 177.8(6) . . . . ?
C11 C9 C10 C20 179.9(7) 2_566 . . . ?
C8 C9 C10 C20 -1.0(10) . . . . ?
C9 C10 C11 C9 1.3(10) . . . 2_566 ?
C20 C10 C11 C9 -179.9(7) . . . 2_566 ?
C9 C10 C11 C12 -176.4(6) . . . . ?
C20 C10 C11 C12 2.5(10) . . . . ?
C9 C11 C12 O6 106.3(7) 2_566 . . . ?
C10 C11 C12 O6 -76.1(7) . . . . ?
O6 C13 C14 C15 -175.0(5) . . . . ?
C18 C13 C14 C15 4.1(9) . . . . ?
C13 C14 C15 C16 -2.2(9) . . . . ?
C13 C14 C15 C19 176.4(5) . . . . ?
C14 C15 C16 C17 -1.5(11) . . . . ?
C19 C15 C16 C17 179.9(8) . . . . ?
C15 C16 C17 C18 3.5(15) . . . . ?
C16 C17 C18 C13 -1.6(15) . . . . ?
O6 C13 C18 C17 177.1(8) . . . . ?
C14 C13 C18 C17 -2.1(12) . . . . ?
C16 C15 C19 O5 5.4(9) . . . . ?
C14 C15 C19 O5 -173.2(5) . . . . ?
C16 C15 C19 O4 -175.1(6) . . . . ?
C14 C15 C19 O4 6.3(8) . . . . ?
C11 C10 C20 O9 109.5(11) . . . . ?
C9 C10 C20 O9 -71.6(11) . . . . ?
C11 C10 C20 O9' -104.5(9) . . . . ?
C9 C10 C20 O9' 74.3(11) . . . . ?
C26 C21 C22 C22' 106.2(9) . . . . ?
O9 C21 C22 C22' -72.6(13) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
O9 C21 C22 C23 -178.8(12) . . . . ?
C26 C21 C22 C23' 50.9(7) . . . . ?
O9 C21 C22 C23' -127.9(12) . . . . ?
C22' C22 C23 C23' -6.7(6) . . . . ?
C21 C22 C23 C23' 115.0(8) . . . . ?
C22' C22 C23 C24 -121.7(8) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C23' C22 C23 C24 -115.0(8) . . . . ?
C22' C22 C23 C27 55.3(9) . . . . ?
C21 C22 C23 C27 177.0(10) . . . . ?
C23' C22 C23 C27 62.0(8) . . . . ?
C21 C22 C23 C22' 121.7(8) . . . . ?
C23' C22 C23 C22' 6.7(6) . . . . ?
C23' C23 C24 C25 -103.6(8) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C27 C23 C24 C25 -177.2(9) . . . . ?
C22' C23 C24 C25 -49.0(7) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
O9 C21 C26 C25 178.9(11) . . . . ?
C23 C22 C22' C23' 6.2(5) . . . . ?
C21 C22 C22' C23' -117.5(7) . . . . ?
C23 C22 C22' C21' 129.1(6) . . . . ?
C21 C22 C22' C21' 5.4(8) . . . . ?
C23' C22 C22' C21' 122.9(3) . . . . ?
C21 C22 C22' C23 -123.7(4) . . . . ?
C23' C22 C22' C23 -6.2(5) . . . . ?
O9' C21' C22' C22 71.0(11) . . . . ?
C26' C21' C22' C22 -105.0(8) . . . . ?
O9' C21' C22' C23' 176.0(12) . . . . ?
C26' C21' C22' C23' 0.0 . . . . ?
O9' C21' C22' C23 121.6(11) . . . . ?
C26' C21' C22' C23 -54.3(7) . . . . ?
C23' C23 C22' C22 171.2(8) . . . . ?
C24 C23 C22' C22 88.6(8) . . . . ?
C27 C23 C22' C22 -136.2(7) . . . . ?
C24 C23 C22' C23' -82.6(10) . . . . ?
C22 C23 C22' C23' -171.2(8) . . . . ?
C27 C23 C22' C23' 52.6(6) . . . . ?
C23' C23 C22' C21' 95.3(7) . . . . ?
C24 C23 C22' C21' 12.7(12) . . . . ?
C22 C23 C22' C21' -75.9(9) . . . . ?
C27 C23 C22' C21' 147.9(7) . . . . ?
C24 C23 C23' C22' 128.4(6) . . . . ?
C22 C23 C23' C22' 5.7(5) . . . . ?
C27 C23 C23' C22' -120.5(6) . . . . ?
C24 C23 C23' C24' 7.3(8) . . . . ?
C22 C23 C23' C24' -115.4(6) . . . . ?
C27 C23 C23' C24' 118.4(7) . . . . ?
C22' C23 C23' C24' -121.1(3) . . . . ?
C24 C23 C23' C27 -111.1(7) . . . . ?
C22 C23 C23' C27 126.2(6) . . . . ?
C22' C23 C23' C27 120.5(6) . . . . ?
C24 C23 C23' C22 122.7(3) . . . . ?
C27 C23 C23' C22 -126.2(6) . . . . ?
C22' C23 C23' C22 -5.7(5) . . . . ?
C22 C22' C23' C23 -6.8(6) . . . . ?
C21' C22' C23' C23 -117.4(8) . . . . ?
C22 C22' C23' C24' 110.7(8) . . . . ?
C21' C22' C23' C24' 0.0 . . . . ?
C23 C22' C23' C24' 117.4(8) . . . . ?
C22 C22' C23' C27 -66.9(9) . . . . ?
C21' C22' C23' C27 -177.6(9) . . . . ?
C23 C22' C23' C27 -60.1(7) . . . . ?
C21' C22' C23' C22 -110.7(8) . . . . ?
C23 C22' C23' C22 6.8(6) . . . . ?
C22' C22 C23' C23 170.8(8) . . . . ?
C21 C22 C23' C23 -94.9(7) . . . . ?
C23 C22 C23' C22' -170.8(8) . . . . ?
C21 C22 C23' C22' 94.3(10) . . . . ?
C22' C22 C23' C24' -95.0(7) . . . . ?
C23 C22 C23' C24' 94.3(10) . . . . ?
C21 C22 C23' C24' -0.6(10) . . . . ?
C22' C22 C23' C27 123.1(8) . . . . ?
C23 C22 C23' C27 -47.7(6) . . . . ?
C21 C22 C23' C27 -142.6(7) . . . . ?
C23 C23' C24' C25' 99.9(8) . . . . ?
C22' C23' C24' C25' 0.0 . . . . ?
C27 C23' C24' C25' 177.3(10) . . . . ?
C22 C23' C24' C25' 45.5(6) . . . . ?
C23' C24' C25' C26' 0.0 . . . . ?
C24' C25' C26' C21' 0.0 . . . . ?
O9' C21' C26' C25' -176.2(11) . . . . ?
C22' C21' C26' C25' 0.0 . . . . ?
C23' C23 C27 O7 92.9(10) . . . . ?
C24 C23 C27 O7 -164.3(8) . . . . ?
C22 C23 C27 O7 18.6(13) . . . . ?
C22' C23 C27 O7 51.3(10) . . . . ?
C23' C23 C27 O8 -111.3(9) . . . . ?
C24 C23 C27 O8 -8.5(11) . . . . ?
C22 C23 C27 O8 174.4(8) . . . . ?
C22' C23 C27 O8 -152.9(7) . . . . ?
C24 C23 C27 C23' 102.8(9) . . . . ?
C22 C23 C27 C23' -74.3(9) . . . . ?
C22' C23 C27 C23' -41.6(5) . . . . ?
C23 C23' C27 O7 -109.3(9) . . . . ?
C22' C23' C27 O7 -37.8(10) . . . . ?
C24' C23' C27 O7 144.8(8) . . . . ?
C22 C23' C27 O7 -72.8(8) . . . . ?
C23 C23' C27 O8 90.4(10) . . . . ?
C22' C23' C27 O8 161.9(8) . . . . ?
C24' C23' C27 O8 -15.6(12) . . . . ?
C22 C23' C27 O8 126.8(8) . . . . ?
C22' C23' C27 C23 71.5(8) . . . . ?
C24' C23' C27 C23 -105.9(10) . . . . ?
C22 C23' C27 C23 36.5(5) . . . . ?
N1 C28 C29 C30 1.3(15) . . . . ?
C28 C29 C30 C31 1.3(16) . . . . ?
C29 C30 C31 C32' 2.2(15) . . . . ?
C29 C30 C31 C36 179.0(11) . . . . ?
C29 C30 C31 C32 -6.7(16) . . . . ?
C32' C31 C32 C33 139(6) . . . . ?
C30 C31 C32 C33 173.6(12) . . . . ?
C36 C31 C32 C33 -11.5(19) . . . . ?
C32' C31 C32 N1 -26(4) . . . . ?
C30 C31 C32 N1 8.6(16) . . . . ?
C36 C31 C32 N1 -176.5(10) . . . . ?
C30 C31 C32' N1 -11(2) . . . . ?
C36 C31 C32' N1 172.2(16) . . . . ?
C32 C31 C32' N1 138(6) . . . . ?
C30 C31 C32' C33 -176.8(9) . . . . ?
C36 C31 C32' C33 6.3(19) . . . . ?
C32 C31 C32' C33 -28(4) . . . . ?
N1 C32 C33 N2 -11.9(18) . . . . ?
C31 C32 C33 N2 -175.0(11) . . . . ?
N1 C32 C33 C34 171.1(10) . . . . ?
C31 C32 C33 C34 8.0(19) . . . . ?
N1 C32 C33 C32' 74(9) . . . . ?
C31 C32 C33 C32' -89(9) . . . . ?
N1 C32' C33 C32 -92(9) . . . . ?
C31 C32' C33 C32 77(9) . . . . ?
N1 C32' C33 N2 6.3(16) . . . . ?
C31 C32' C33 N2 175.4(9) . . . . ?
N1 C32' C33 C34 -179.5(10) . . . . ?
C31 C32' C33 C34 -10.4(17) . . . . ?
C32 C33 C34 C37 176.7(11) . . . . ?
N2 C33 C34 C37 -0.2(12) . . . . ?
C32' C33 C34 C37 -174.1(10) . . . . ?
C32 C33 C34 C35 -1.0(14) . . . . ?
N2 C33 C34 C35 -177.9(7) . . . . ?
C32' C33 C34 C35 8.2(13) . . . . ?
C33 C34 C35 C36 -1.6(18) . . . . ?
C37 C34 C35 C36 -179.1(13) . . . . ?
C34 C35 C36 C31 -3(2) . . . . ?
C32' C31 C36 C35 0(2) . . . . ?
C30 C31 C36 C35 -176.7(12) . . . . ?
C32 C31 C36 C35 8.4(18) . . . . ?
C33 C34 C37 C38 4.9(16) . . . . ?
C35 C34 C37 C38 -177.7(11) . . . . ?
C34 C37 C38 C39 -6.9(17) . . . . ?
C37 C38 C39 N2 4.3(14) . . . . ?
C31 C32' N1 C28 13(2) . . . . ?
C33 C32' N1 C28 179.1(9) . . . . ?
C31 C32' N1 C32 -136(7) . . . . ?
C33 C32' N1 C32 30(4) . . . . ?
C31 C32' N1 Cd2 -158.1(15) . . . . ?
C33 C32' N1 Cd2 7.8(17) . . . . ?
C29 C28 N1 C32' -7.2(15) . . . . ?
C29 C28 N1 C32 1.7(15) . . . . ?
C29 C28 N1 Cd2 164.0(7) . . . . ?
C33 C32 N1 C32' -137(6) . . . . ?
C31 C32 N1 C32' 29(5) . . . . ?
C33 C32 N1 C28 -171.5(11) . . . . ?
C31 C32 N1 C28 -6.1(15) . . . . ?
C33 C32 N1 Cd2 24.0(16) . . . . ?
C31 C32 N1 Cd2 -170.6(8) . . . . ?
O8 Cd2 N1 C32' -76.2(11) 2_557 . . . ?
O2 Cd2 N1 C32' -178.0(11) 2_567 . . . ?
O4 Cd2 N1 C32' 80.3(11) . . . . ?
N2 Cd2 N1 C32' -12.3(11) . . . . ?
O8 Cd2 N1 C28 113.6(7) 2_557 . . . ?
O2 Cd2 N1 C28 11.8(7) 2_567 . . . ?
O4 Cd2 N1 C28 -89.9(7) . . . . ?
N2 Cd2 N1 C28 177.5(7) . . . . ?
O8 Cd2 N1 C32 -81.9(8) 2_557 . . . ?
O2 Cd2 N1 C32 176.2(8) 2_567 . . . ?
O4 Cd2 N1 C32 74.5(8) . . . . ?
N2 Cd2 N1 C32 -18.1(7) . . . . ?
C38 C39 N2 C33 0.4(10) . . . . ?
C38 C39 N2 Cd2 -170.3(6) . . . . ?
C32 C33 N2 C39 -179.1(10) . . . . ?
C34 C33 N2 C39 -2.2(10) . . . . ?
C32' C33 N2 C39 172.0(9) . . . . ?
C32 C33 N2 Cd2 -7.6(11) . . . . ?
C34 C33 N2 Cd2 169.3(6) . . . . ?
C32' C33 N2 Cd2 -16.6(10) . . . . ?
O8 Cd2 N2 C39 -41.8(6) 2_557 . . . ?
O2 Cd2 N2 C39 -147.9(7) 2_567 . . . ?
O4 Cd2 N2 C39 94.0(6) . . . . ?
N1 Cd2 N2 C39 -174.7(6) . . . . ?
O8 Cd2 N2 C33 147.3(5) 2_557 . . . ?
O2 Cd2 N2 C33 41.1(7) 2_567 . . . ?
O4 Cd2 N2 C33 -77.0(5) . . . . ?
N1 Cd2 N2 C33 14.4(4) . . . . ?
O2 C1 O1 Cd1 69.9(19) . . . . ?
C2 C1 O1 Cd1 -107.4(12) . . . . ?
O7 Cd1 O1 C1 -176.7(14) 2_567 . . . ?
O7 Cd1 O1 C1 3.3(14) 1_565 . . . ?
O1 Cd1 O1 C1 -177(100) 2_577 . . . ?
O5 Cd1 O1 C1 -88.0(14) 2_567 . . . ?
O5 Cd1 O1 C1 92.0(14) 1_565 . . . ?
O1 C1 O2 Cd2 -15.9(13) . . . 2_567 ?
C2 C1 O2 Cd2 161.5(6) . . . 2_567 ?
C5 C4 O3 C8 168.2(7) . . . . ?
C3 C4 O3 C8 -13.7(9) . . . . ?
C9 C8 O3 C4 -167.6(5) . . . . ?
O5 C19 O4 Cd2 0.1(7) . . . . ?
C15 C19 O4 Cd2 -179.4(4) . . . . ?
O8 Cd2 O4 C19 -18.3(5) 2_557 . . . ?
O2 Cd2 O4 C19 107.9(4) 2_567 . . . ?
N2 Cd2 O4 C19 -101.5(4) . . . . ?
N1 Cd2 O4 C19 -170.6(4) . . . . ?
O4 C19 O5 Cd1 -89.6(7) . . . 1_545 ?
C15 C19 O5 Cd1 89.8(6) . . . 1_545 ?
C14 C13 O6 C12 21.9(9) . . . . ?
C18 C13 O6 C12 -157.2(6) . . . . ?
C11 C12 O6 C13 137.8(6) . . . . ?
O8 C27 O7 Cd1 24.0(17) . . . 1_545 ?
C23 C27 O7 Cd1 174.3(7) . . . 1_545 ?
C23' C27 O7 Cd1 -133.8(8) . . . 1_545 ?
O7 C27 O8 Cd2 -4.1(17) . . . 2_557 ?
C23 C27 O8 Cd2 -156.4(7) . . . 2_557 ?
C23' C27 O8 Cd2 152.1(7) . . . 2_557 ?
O9' C20 O9 C21 29.0(17) . . . . ?
C10 C20 O9 C21 171.7(8) . . . . ?
C22 C21 O9 C20 38.6(17) . . . . ?
C26 C21 O9 C20 -140.2(11) . . . . ?
O9 C20 O9' C21' -20.1(16) . . . . ?
C10 C20 O9' C21' -162.4(8) . . . . ?
C22' C21' O9' C20 -62.2(13) . . . . ?
C26' C21' O9' C20 113.9(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.101
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-6
_database_code_depnum_ccdc_archive 'CCDC 1045522'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C79 H58 Co2 N4 Na O19.50'
_chemical_formula_sum            'C79 H58 Co2 N4 Na O19.50'
_chemical_formula_weight         1516.14

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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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/n'

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

_cell_length_a                   14.3700(12)
_cell_length_b                   28.431(2)
_cell_length_c                   17.883(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.673(5)
_cell_angle_gamma                90.00
_cell_volume                     7179.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6952
_cell_measurement_theta_min      2.8972
_cell_measurement_theta_max      29.2077

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3124
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8667
_exptl_absorpt_correction_T_max  0.8802
_exptl_absorpt_process_details   
; 
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45779
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.35
_reflns_number_total             13032
_reflns_number_gt                8026
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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.

For  C79, C80, O19, O1W and O2W atoms, some anisotropic displacement ellipsoids were rather 
elongated which led us to use the ISOR restraint.
;

_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)+(0.0763P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13032
_refine_ls_number_parameters     977
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1598
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.13656(4) 0.134658(18) 0.44267(3) 0.03640(16) Uani 1 1 d . . .
Co2 Co 0.51161(3) 0.149202(18) 0.53366(3) 0.03452(16) Uani 1 1 d . . .
Na1 Na 0.33179(9) 0.16695(5) 1.39110(8) 0.0363(4) Uani 1 1 d . . .
C1 C 0.2620(3) 0.03582(13) 0.9253(2) 0.0322(9) Uani 1 1 d . . .
C2 C 0.2247(2) -0.00889(13) 0.9313(2) 0.0338(9) Uani 1 1 d . . .
C3 C 0.2652(3) -0.03882(13) 0.9909(2) 0.0342(9) Uani 1 1 d . . .
C4 C 0.3462(3) -0.02511(13) 1.0418(2) 0.0348(9) Uani 1 1 d . . .
C5 C 0.3868(2) 0.01924(13) 1.0333(2) 0.0335(9) Uani 1 1 d . . .
C6 C 0.3433(3) 0.05004(13) 0.9764(2) 0.0341(9) Uani 1 1 d . . .
C7 C 0.2118(3) 0.06968(15) 0.8668(2) 0.0419(10) Uani 1 1 d . . .
H7A H 0.1464 0.0601 0.8504 0.050 Uiso 1 1 calc R . .
H7B H 0.2126 0.1010 0.8883 0.050 Uiso 1 1 calc R . .
C8 C 0.1411(3) -0.02576(15) 0.8739(2) 0.0410(10) Uani 1 1 d . . .
H8A H 0.1403 -0.0106 0.8252 0.049 Uiso 1 1 calc R . .
H8B H 0.1447 -0.0595 0.8671 0.049 Uiso 1 1 calc R . .
C9 C 0.2157(3) -0.08538(13) 0.9987(2) 0.0403(10) Uani 1 1 d . . .
H9A H 0.2373 -0.0987 1.0489 0.048 Uiso 1 1 calc R . .
H9B H 0.1477 -0.0809 0.9912 0.048 Uiso 1 1 calc R . .
C10 C 0.3899(3) -0.05706(13) 1.1063(2) 0.0443(10) Uani 1 1 d . . .
H10A H 0.4501 -0.0444 1.1321 0.053 Uiso 1 1 calc R . .
H10B H 0.3483 -0.0600 1.1430 0.053 Uiso 1 1 calc R . .
C11 C 0.4752(3) 0.03393(15) 1.0873(2) 0.0410(10) Uani 1 1 d . . .
H11A H 0.5205 0.0083 1.0940 0.049 Uiso 1 1 calc R . .
H11B H 0.5039 0.0606 1.0664 0.049 Uiso 1 1 calc R . .
C12 C 0.3815(3) 0.09900(13) 0.9714(2) 0.0434(10) Uani 1 1 d . . .
H12A H 0.4499 0.0983 0.9767 0.052 Uiso 1 1 calc R . .
H12B H 0.3548 0.1132 0.9229 0.052 Uiso 1 1 calc R . .
C13 C 0.2278(3) 0.10180(14) 0.7472(2) 0.0385(10) Uani 1 1 d . . .
C14 C 0.1493(3) 0.12999(16) 0.7456(3) 0.0504(11) Uani 1 1 d . . .
H14 H 0.1131 0.1276 0.7835 0.060 Uiso 1 1 calc R . .
C15 C 0.1254(3) 0.16182(16) 0.6868(3) 0.0541(12) Uani 1 1 d . . .
H15 H 0.0725 0.1808 0.6854 0.065 Uiso 1 1 calc R . .
C16 C 0.1783(3) 0.16610(15) 0.6299(3) 0.0446(11) Uani 1 1 d . . .
H16 H 0.1618 0.1882 0.5914 0.054 Uiso 1 1 calc R . .
C17 C 0.2559(3) 0.13723(13) 0.6308(2) 0.0355(9) Uani 1 1 d . . .
C18 C 0.2808(3) 0.10502(14) 0.6900(2) 0.0378(10) Uani 1 1 d . . .
H18 H 0.3332 0.0856 0.6911 0.045 Uiso 1 1 calc R . .
C19 C 0.3124(3) 0.14117(13) 0.5689(2) 0.0340(9) Uani 1 1 d . . .
C20 C -0.0256(3) -0.03376(15) 0.8664(2) 0.0425(10) Uani 1 1 d . . .
C21 C -0.1001(3) -0.02954(19) 0.9041(3) 0.0676(15) Uani 1 1 d . . .
H21 H -0.0927 -0.0134 0.9501 0.081 Uiso 1 1 calc R . .
C22 C -0.1867(3) -0.0497(2) 0.8728(3) 0.0822(19) Uani 1 1 d . . .
H22 H -0.2371 -0.0477 0.8987 0.099 Uiso 1 1 calc R . .
C23 C -0.1986(3) -0.07244(18) 0.8042(3) 0.0581(13) Uani 1 1 d . . .
H23 H -0.2568 -0.0857 0.7836 0.070 Uiso 1 1 calc R . .
C24 C -0.1250(3) -0.07563(14) 0.7660(2) 0.0394(10) Uani 1 1 d . . .
C25 C -0.0380(3) -0.05630(14) 0.7975(2) 0.0404(10) Uani 1 1 d . . .
H25 H 0.0123 -0.0586 0.7717 0.049 Uiso 1 1 calc R . .
C26 C -0.1382(3) -0.09879(14) 0.6892(2) 0.0429(11) Uani 1 1 d . . .
C27 C 0.1949(3) -0.15858(13) 0.9311(2) 0.0411(10) Uani 1 1 d . . .
C28 C 0.2039(3) -0.18204(15) 0.8652(3) 0.0518(11) Uani 1 1 d . . .
H28 H 0.2369 -0.1684 0.8306 0.062 Uiso 1 1 calc R . .
C29 C 0.1638(4) -0.22583(16) 0.8511(3) 0.0582(13) Uani 1 1 d . . .
H29 H 0.1688 -0.2415 0.8064 0.070 Uiso 1 1 calc R . .
C30 C 0.1164(3) -0.24657(15) 0.9026(3) 0.0508(12) Uani 1 1 d . . .
H30 H 0.0894 -0.2762 0.8926 0.061 Uiso 1 1 calc R . .
C31 C 0.1088(3) -0.22368(13) 0.9687(2) 0.0391(10) Uani 1 1 d . . .
C32 C 0.1459(3) -0.17904(13) 0.9832(2) 0.0405(10) Uani 1 1 d . . .
H32 H 0.1384 -0.1630 1.0270 0.049 Uiso 1 1 calc R . .
C33 C 0.4249(3) -0.13987(13) 1.1230(2) 0.0382(10) Uani 1 1 d . . .
C34 C 0.3800(3) -0.18176(14) 1.0995(2) 0.0415(10) Uani 1 1 d . . .
H34 H 0.3316 -0.1823 1.0570 0.050 Uiso 1 1 calc R . .
C35 C 0.4068(3) -0.22288(14) 1.1390(2) 0.0394(10) Uani 1 1 d . . .
C36 C 0.4757(3) -0.22086(16) 1.2032(3) 0.0591(14) Uani 1 1 d . . .
H36 H 0.4945 -0.2482 1.2304 0.071 Uiso 1 1 calc R . .
C37 C 0.5170(4) -0.17870(16) 1.2276(3) 0.0667(16) Uani 1 1 d . . .
H37 H 0.5626 -0.1777 1.2719 0.080 Uiso 1 1 calc R . .
C38 C 0.4921(3) -0.13804(15) 1.1880(3) 0.0517(12) Uani 1 1 d . . .
H38 H 0.5205 -0.1096 1.2049 0.062 Uiso 1 1 calc R . .
C39 C 0.3558(3) -0.26847(15) 1.1138(2) 0.0414(10) Uani 1 1 d . . .
C40 C 0.4675(3) 0.19954(14) 1.1856(3) 0.0484(11) Uani 1 1 d . . .
C41 C 0.4062(3) 0.16828(14) 1.1429(3) 0.0447(11) Uani 1 1 d . . .
H41 H 0.3581 0.1544 1.1636 0.054 Uiso 1 1 calc R . .
C42 C 0.4159(3) 0.15742(14) 1.0693(3) 0.0449(11) Uani 1 1 d . . .
C43 C 0.4865(4) 0.17881(17) 1.0384(3) 0.0678(15) Uani 1 1 d . . .
H43 H 0.4922 0.1724 0.9884 0.081 Uiso 1 1 calc R . .
C44 C 0.5479(4) 0.20943(19) 1.0811(3) 0.0818(19) Uani 1 1 d . . .
H44 H 0.5951 0.2238 1.0599 0.098 Uiso 1 1 calc R . .
C45 C 0.5405(4) 0.21911(17) 1.1550(3) 0.0653(14) Uani 1 1 d . . .
H45 H 0.5845 0.2388 1.1845 0.078 Uiso 1 1 calc R . .
C46 C 0.4522(3) 0.21064(15) 1.2632(3) 0.0480(11) Uani 1 1 d . . .
C47 C 0.5674(3) 0.10070(13) 1.3356(2) 0.0363(9) Uani 1 1 d . . .
C48 C 0.4993(3) 0.08129(13) 1.2788(2) 0.0336(9) Uani 1 1 d . . .
H48 H 0.4368 0.0791 1.2856 0.040 Uiso 1 1 calc R . .
C49 C 0.5240(3) 0.06518(14) 1.2121(2) 0.0378(10) Uani 1 1 d . . .
C50 C 0.6174(3) 0.06912(16) 1.2014(3) 0.0510(12) Uani 1 1 d . . .
H50 H 0.6346 0.0583 1.1569 0.061 Uiso 1 1 calc R . .
C51 C 0.6838(3) 0.08936(19) 1.2580(3) 0.0595(13) Uani 1 1 d . . .
H51 H 0.7459 0.0925 1.2506 0.071 Uiso 1 1 calc R . .
C52 C 0.6605(3) 0.10481(16) 1.3243(3) 0.0501(12) Uani 1 1 d . . .
H52 H 0.7065 0.1180 1.3619 0.060 Uiso 1 1 calc R . .
C53 C 0.5422(3) 0.11724(13) 1.4081(2) 0.0361(9) Uani 1 1 d . . .
C54 C 0.0609(3) -0.24743(14) 1.0270(3) 0.0421(10) Uani 1 1 d . . .
C55 C 0.6359(3) 0.22493(16) 0.6321(3) 0.0569(13) Uani 1 1 d . . .
H55 H 0.6015 0.2472 0.6002 0.068 Uiso 1 1 calc R . .
C56 C 0.7075(4) 0.24033(19) 0.6908(3) 0.0697(15) Uani 1 1 d . . .
H56 H 0.7195 0.2723 0.6977 0.084 Uiso 1 1 calc R . .
C57 C 0.7586(4) 0.2091(2) 0.7370(3) 0.0720(16) Uani 1 1 d . . .
H57 H 0.8062 0.2194 0.7760 0.086 Uiso 1 1 calc R . .
C58 C 0.7404(3) 0.16043(19) 0.7266(3) 0.0550(13) Uani 1 1 d . . .
C59 C 0.6676(3) 0.14789(15) 0.6666(2) 0.0408(10) Uani 1 1 d . . .
C60 C 0.6448(3) 0.09920(14) 0.6525(2) 0.0403(10) Uani 1 1 d . . .
C61 C 0.6970(3) 0.06445(18) 0.6981(3) 0.0535(12) Uani 1 1 d . . .
C62 C 0.7719(3) 0.0788(2) 0.7575(3) 0.0709(16) Uani 1 1 d . . .
H62 H 0.8071 0.0561 0.7877 0.085 Uiso 1 1 calc R . .
C63 C 0.7926(3) 0.1238(2) 0.7706(3) 0.0685(16) Uani 1 1 d . . .
H63 H 0.8424 0.1319 0.8095 0.082 Uiso 1 1 calc R . .
C64 C 0.6703(4) 0.01746(19) 0.6805(3) 0.0681(15) Uani 1 1 d . . .
H64 H 0.7030 -0.0069 0.7086 0.082 Uiso 1 1 calc R . .
C65 C 0.5979(4) 0.00758(17) 0.6235(3) 0.0668(14) Uani 1 1 d . . .
H65 H 0.5799 -0.0234 0.6124 0.080 Uiso 1 1 calc R . .
C66 C 0.5499(3) 0.04432(15) 0.5811(3) 0.0543(12) Uani 1 1 d . . .
H66 H 0.5001 0.0371 0.5416 0.065 Uiso 1 1 calc R . .
C67 C 0.2336(4) 0.03741(17) 0.4927(3) 0.0626(14) Uani 1 1 d . . .
H67 H 0.2789 0.0456 0.4640 0.075 Uiso 1 1 calc R . .
C68 C 0.2428(5) -0.0058(2) 0.5314(4) 0.090(2) Uani 1 1 d . . .
H68 H 0.2935 -0.0255 0.5283 0.108 Uiso 1 1 calc R . .
C69 C 0.1778(5) -0.0185(2) 0.5733(4) 0.0856(19) Uani 1 1 d . . .
H69 H 0.1834 -0.0471 0.5989 0.103 Uiso 1 1 calc R . .
C70 C 0.1033(4) 0.01107(18) 0.5780(3) 0.0654(15) Uani 1 1 d . . .
C71 C 0.0986(3) 0.05386(15) 0.5378(2) 0.0494(12) Uani 1 1 d . . .
C72 C 0.0241(3) 0.08663(16) 0.5410(3) 0.0501(11) Uani 1 1 d . . .
C73 C -0.0455(4) 0.0752(2) 0.5841(3) 0.0761(16) Uani 1 1 d . . .
C74 C -0.0394(5) 0.0317(3) 0.6234(4) 0.092(2) Uani 1 1 d . . .
H74 H -0.0852 0.0244 0.6522 0.110 Uiso 1 1 calc R . .
C75 C 0.0286(5) 0.0015(2) 0.6206(3) 0.086(2) Uani 1 1 d . . .
H75 H 0.0292 -0.0268 0.6466 0.104 Uiso 1 1 calc R . .
C76 C -0.0451(4) 0.1569(2) 0.5041(3) 0.0739(16) Uani 1 1 d . . .
H76 H -0.0458 0.1849 0.4773 0.089 Uiso 1 1 calc R . .
C77 C -0.1170(5) 0.1486(3) 0.5448(5) 0.112(3) Uani 1 1 d . . .
H77 H -0.1647 0.1708 0.5449 0.135 Uiso 1 1 calc R . .
C78 C -0.1167(5) 0.1080(3) 0.5841(5) 0.118(3) Uani 1 1 d . . .
H78 H -0.1647 0.1020 0.6113 0.142 Uiso 1 1 calc R . .
O1 O 0.05779(18) -0.01391(10) 0.90258(16) 0.0492(8) Uani 1 1 d . . .
O2 O 0.2397(2) -0.11588(9) 0.94111(17) 0.0485(7) Uani 1 1 d . . .
O3 O 0.4036(2) -0.10192(9) 1.07385(16) 0.0470(7) Uani 1 1 d . . .
O4 O 0.45217(17) 0.04642(10) 1.15928(15) 0.0432(7) Uani 1 1 d . . .
O5 O 0.3544(2) 0.12476(10) 1.03236(18) 0.0535(8) Uani 1 1 d . . .
O6 O 0.2601(2) 0.06956(10) 0.80340(16) 0.0482(7) Uani 1 1 d . . .
O7 O -0.0675(2) -0.10103(11) 0.65667(17) 0.0531(8) Uani 1 1 d . . .
O8 O -0.2163(2) -0.11337(12) 0.65805(18) 0.0625(9) Uani 1 1 d . . .
O9 O 0.46055(18) 0.11073(9) 1.42321(15) 0.0390(6) Uani 1 1 d . . .
O10 O 0.60509(19) 0.13798(10) 1.45581(17) 0.0480(7) Uani 1 1 d . . .
O11 O 0.3911(2) 0.19142(11) 1.29012(18) 0.0603(9) Uani 1 1 d . . .
O12 O 0.5072(2) 0.24347(12) 1.2980(2) 0.0746(10) Uani 1 1 d . . .
H12 H 0.4948 0.2478 1.3404 0.112 Uiso 1 1 calc R . .
O13 O 0.0445(2) -0.22291(10) 1.08184(19) 0.0577(8) Uani 1 1 d . . .
O14 O 0.0411(2) -0.29011(9) 1.01995(16) 0.0472(7) Uani 1 1 d . . .
O15 O 0.40083(18) 0.13492(9) 0.58763(15) 0.0412(7) Uani 1 1 d . . .
O16 O 0.27130(18) 0.15067(10) 0.50268(15) 0.0419(7) Uani 1 1 d . . .
O17 O 0.2712(2) -0.27102(11) 1.1151(2) 0.0708(10) Uani 1 1 d . . .
O18 O 0.4050(2) -0.30024(10) 1.09142(19) 0.0569(9) Uani 1 1 d . . .
N1 N 0.5724(2) 0.08910(11) 0.59473(19) 0.0406(8) Uani 1 1 d . . .
N2 N 0.6152(2) 0.17966(12) 0.6202(2) 0.0429(8) Uani 1 1 d . . .
N3 N 0.1638(2) 0.06651(12) 0.4953(2) 0.0429(9) Uani 1 1 d . . .
N4 N 0.0239(2) 0.12686(13) 0.5016(2) 0.0490(9) Uani 1 1 d . . .
O1W O 0.1173(7) -0.1299(3) 0.6777(6) 0.119(3) Uani 0.50 1 d PU . .
O19 O 0.0231(5) 0.1317(2) 0.9057(4) 0.0726(19) Uani 0.50 1 d PU . .
C80 C 0.0546(9) 0.1176(4) 0.9735(8) 0.089(4) Uani 0.50 1 d PU . .
C79 C 0.1170(11) 0.1505(6) 1.0287(10) 0.120(5) Uani 0.50 1 d PU . .
O2W O -0.2466(17) 0.2591(9) 0.3850(16) 0.154(8) Uani 0.25 1 d PU . .
O3W O -0.2812(17) 0.2323(9) 0.4540(16) 0.154(8) Uiso 0.25 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O18 2.005(3) 2_556 ?
Co1 O16 2.083(2) . ?
Co1 O7 2.098(3) 3_556 ?
Co1 N4 2.100(4) . ?
Co1 N3 2.158(3) . ?
Co1 O8 2.385(4) 3_556 ?
Co1 Na1 3.2438(16) 1_554 ?
Co2 O15 2.049(3) . ?
Co2 O14 2.049(3) 2_556 ?
Co2 N2 2.123(3) . ?
Co2 N1 2.127(3) . ?
Co2 O10 2.130(3) 1_554 ?
Co2 O9 2.258(3) 1_554 ?
Co2 Na1 3.3153(14) 1_554 ?
Na1 O11 2.246(4) . ?
Na1 O17 2.292(3) 2_557 ?
Na1 O8 2.304(3) 3_557 ?
Na1 O16 2.365(3) 1_556 ?
Na1 O9 2.432(3) . ?
Na1 O14 2.506(3) 2_557 ?
Na1 C54 3.101(4) 2_557 ?
Na1 Co1 3.2438(15) 1_556 ?
Na1 Co2 3.3153(14) 1_556 ?
C1 C2 1.391(5) . ?
C1 C6 1.402(5) . ?
C1 C7 1.505(5) . ?
C2 C3 1.404(5) . ?
C2 C8 1.506(5) . ?
C3 C4 1.393(5) . ?
C3 C9 1.522(5) . ?
C4 C5 1.409(5) . ?
C4 C10 1.511(5) . ?
C5 C6 1.399(5) . ?
C5 C11 1.506(5) . ?
C6 C12 1.505(5) . ?
C7 O6 1.434(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O1 1.428(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O2 1.437(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O3 1.430(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O4 1.432(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O5 1.426(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O6 1.376(5) . ?
C13 C14 1.381(6) . ?
C13 C18 1.386(6) . ?
C14 C15 1.382(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(5) . ?
C17 C19 1.492(6) . ?
C18 H18 0.9300 . ?
C19 O16 1.251(4) . ?
C19 O15 1.265(4) . ?
C20 C25 1.371(6) . ?
C20 C21 1.372(6) . ?
C20 O1 1.373(5) . ?
C21 C22 1.390(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.364(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(5) . ?
C24 C26 1.504(6) . ?
C25 H25 0.9300 . ?
C26 O8 1.229(5) . ?
C26 O7 1.263(5) . ?
C27 O2 1.371(5) . ?
C27 C28 1.381(6) . ?
C27 C32 1.395(6) . ?
C28 C29 1.375(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.371(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.382(5) . ?
C31 C54 1.512(6) . ?
C32 H32 0.9300 . ?
C33 C38 1.368(5) . ?
C33 C34 1.383(5) . ?
C33 O3 1.389(5) . ?
C34 C35 1.384(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.371(6) . ?
C35 C39 1.516(6) . ?
C36 C37 1.372(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.369(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 O17 1.223(5) . ?
C39 O18 1.257(5) . ?
C40 C41 1.379(6) . ?
C40 C45 1.387(7) . ?
C40 C46 1.479(7) . ?
C41 C42 1.384(6) . ?
C41 H41 0.9300 . ?
C42 O5 1.365(5) . ?
C42 C43 1.383(6) . ?
C43 C44 1.368(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.373(7) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 O11 1.207(5) . ?
C46 O12 1.304(5) . ?
C47 C48 1.388(5) . ?
C47 C52 1.394(6) . ?
C47 C53 1.486(6) . ?
C48 C49 1.383(5) . ?
C48 H48 0.9300 . ?
C49 O4 1.372(4) . ?
C49 C50 1.395(6) . ?
C50 C51 1.381(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.364(6) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 O9 1.266(5) . ?
C53 O10 1.267(4) . ?
C54 O14 1.248(5) . ?
C54 O13 1.260(5) . ?
C54 Na1 3.101(4) 2_547 ?
C55 N2 1.330(5) . ?
C55 C56 1.396(7) . ?
C55 H55 0.9300 . ?
C56 C57 1.337(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.413(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.399(6) . ?
C58 C63 1.430(7) . ?
C59 N2 1.356(5) . ?
C59 C60 1.434(6) . ?
C60 N1 1.354(5) . ?
C60 C61 1.406(6) . ?
C61 C64 1.409(7) . ?
C61 C62 1.424(7) . ?
C62 C63 1.326(8) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C65 1.345(7) . ?
C64 H64 0.9300 . ?
C65 C66 1.396(7) . ?
C65 H65 0.9300 . ?
C66 N1 1.325(5) . ?
C66 H66 0.9300 . ?
C67 N3 1.307(6) . ?
C67 C68 1.404(7) . ?
C67 H67 0.9300 . ?
C68 C69 1.350(9) . ?
C68 H68 0.9300 . ?
C69 C70 1.375(8) . ?
C69 H69 0.9300 . ?
C70 C71 1.408(6) . ?
C70 C75 1.452(8) . ?
C71 N3 1.361(6) . ?
C71 C72 1.428(6) . ?
C72 N4 1.343(5) . ?
C72 C73 1.410(7) . ?
C73 C78 1.384(9) . ?
C73 C74 1.416(9) . ?
C74 C75 1.309(9) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C76 N4 1.315(6) . ?
C76 C77 1.390(9) . ?
C76 H76 0.9300 . ?
C77 C78 1.353(10) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
O7 Co1 2.098(3) 3_556 ?
O8 Na1 2.304(3) 3_557 ?
O8 Co1 2.385(4) 3_556 ?
O9 Co2 2.258(3) 1_556 ?
O10 Co2 2.130(3) 1_556 ?
O12 H12 0.8200 . ?
O14 Co2 2.049(3) 2_546 ?
O14 Na1 2.506(3) 2_547 ?
O16 Na1 2.365(3) 1_554 ?
O17 Na1 2.292(3) 2_547 ?
O18 Co1 2.005(3) 2_546 ?
O19 C80 1.277(14) . ?
C80 C79 1.526(19) . ?
O2W O3W 1.60(3) . ?

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
O18 Co1 O16 98.69(12) 2_556 . ?
O18 Co1 O7 95.48(13) 2_556 3_556 ?
O16 Co1 O7 141.71(13) . 3_556 ?
O18 Co1 N4 92.08(14) 2_556 . ?
O16 Co1 N4 119.57(13) . . ?
O7 Co1 N4 95.11(14) 3_556 . ?
O18 Co1 N3 168.94(14) 2_556 . ?
O16 Co1 N3 83.99(11) . . ?
O7 Co1 N3 88.80(12) 3_556 . ?
N4 Co1 N3 77.36(14) . . ?
O18 Co1 O8 99.34(13) 2_556 3_556 ?
O16 Co1 O8 85.06(11) . 3_556 ?
O7 Co1 O8 57.53(11) 3_556 3_556 ?
N4 Co1 O8 151.04(12) . 3_556 ?
N3 Co1 O8 91.57(13) . 3_556 ?
O18 Co1 Na1 82.93(10) 2_556 1_554 ?
O16 Co1 Na1 46.70(8) . 1_554 ?
O7 Co1 Na1 100.77(10) 3_556 1_554 ?
N4 Co1 Na1 163.72(10) . 1_554 ?
N3 Co1 Na1 106.33(10) . 1_554 ?
O8 Co1 Na1 45.20(7) 3_556 1_554 ?
O15 Co2 O14 97.77(11) . 2_556 ?
O15 Co2 N2 103.81(12) . . ?
O14 Co2 N2 98.40(12) 2_556 . ?
O15 Co2 N1 83.12(12) . . ?
O14 Co2 N1 176.12(12) 2_556 . ?
N2 Co2 N1 77.73(13) . . ?
O15 Co2 O10 156.50(11) . 1_554 ?
O14 Co2 O10 92.48(12) 2_556 1_554 ?
N2 Co2 O10 95.48(12) . 1_554 ?
N1 Co2 O10 88.07(12) . 1_554 ?
O15 Co2 O9 99.27(10) . 1_554 ?
O14 Co2 O9 88.08(10) 2_556 1_554 ?
N2 Co2 O9 154.88(12) . 1_554 ?
N1 Co2 O9 95.51(11) . 1_554 ?
O10 Co2 O9 59.86(10) 1_554 1_554 ?
O15 Co2 Na1 80.18(8) . 1_554 ?
O14 Co2 Na1 49.03(8) 2_556 1_554 ?
N2 Co2 Na1 147.13(10) . 1_554 ?
N1 Co2 Na1 134.82(9) . 1_554 ?
O10 Co2 Na1 90.93(8) 1_554 1_554 ?
O9 Co2 Na1 47.18(7) 1_554 1_554 ?
O11 Na1 O17 93.46(13) . 2_557 ?
O11 Na1 O8 104.60(13) . 3_557 ?
O17 Na1 O8 94.42(14) 2_557 3_557 ?
O11 Na1 O16 173.08(13) . 1_556 ?
O17 Na1 O16 81.76(12) 2_557 1_556 ?
O8 Na1 O16 80.86(12) 3_557 1_556 ?
O11 Na1 O9 90.45(12) . . ?
O17 Na1 O9 166.79(14) 2_557 . ?
O8 Na1 O9 96.80(12) 3_557 . ?
O16 Na1 O9 93.13(10) 1_556 . ?
O11 Na1 O14 91.07(12) . 2_557 ?
O17 Na1 O14 92.55(12) 2_557 2_557 ?
O8 Na1 O14 162.40(13) 3_557 2_557 ?
O16 Na1 O14 84.17(10) 1_556 2_557 ?
O9 Na1 O14 74.75(9) . 2_557 ?
O11 Na1 C54 84.65(13) . 2_557 ?
O17 Na1 C54 71.29(12) 2_557 2_557 ?
O8 Na1 C54 163.66(14) 3_557 2_557 ?
O16 Na1 C54 89.06(12) 1_556 2_557 ?
O9 Na1 C54 96.56(10) . 2_557 ?
O14 Na1 C54 22.70(9) 2_557 2_557 ?
O11 Na1 Co1 142.52(10) . 1_556 ?
O17 Na1 Co1 69.32(9) 2_557 1_556 ?
O8 Na1 Co1 47.27(9) 3_557 1_556 ?
O16 Na1 Co1 39.86(6) 1_556 1_556 ?
O9 Na1 Co1 114.02(8) . 1_556 ?
O14 Na1 Co1 121.64(9) 2_557 1_556 ?
C54 Na1 Co1 117.96(10) 2_557 1_556 ?
O11 Na1 Co2 107.92(10) . 1_556 ?
O17 Na1 Co2 123.99(11) 2_557 1_556 ?
O8 Na1 Co2 126.63(10) 3_557 1_556 ?
O16 Na1 Co2 71.18(7) 1_556 1_556 ?
O9 Na1 Co2 42.93(6) . 1_556 ?
O14 Na1 Co2 38.13(6) 2_557 1_556 ?
C54 Na1 Co2 60.50(8) 2_557 1_556 ?
Co1 Na1 Co2 109.29(4) 1_556 1_556 ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 119.7(3) . . ?
C6 C1 C7 120.2(3) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 C8 120.6(3) . . ?
C3 C2 C8 119.4(3) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 C9 122.1(3) . . ?
C2 C3 C9 117.5(3) . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 C10 120.6(3) . . ?
C5 C4 C10 119.9(3) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C11 120.2(3) . . ?
C4 C5 C11 119.7(3) . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 C12 120.2(3) . . ?
C1 C6 C12 119.8(3) . . ?
O6 C7 C1 108.0(3) . . ?
O6 C7 H7A 110.1 . . ?
C1 C7 H7A 110.1 . . ?
O6 C7 H7B 110.1 . . ?
C1 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
O1 C8 C2 107.2(3) . . ?
O1 C8 H8A 110.3 . . ?
C2 C8 H8A 110.3 . . ?
O1 C8 H8B 110.3 . . ?
C2 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?
O2 C9 C3 106.3(3) . . ?
O2 C9 H9A 110.5 . . ?
C3 C9 H9A 110.5 . . ?
O2 C9 H9B 110.5 . . ?
C3 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
O3 C10 C4 107.1(3) . . ?
O3 C10 H10A 110.3 . . ?
C4 C10 H10A 110.3 . . ?
O3 C10 H10B 110.3 . . ?
C4 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
O4 C11 C5 109.7(3) . . ?
O4 C11 H11A 109.7 . . ?
C5 C11 H11A 109.7 . . ?
O4 C11 H11B 109.7 . . ?
C5 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O5 C12 C6 106.0(3) . . ?
O5 C12 H12A 110.5 . . ?
C6 C12 H12A 110.5 . . ?
O5 C12 H12B 110.5 . . ?
C6 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
O6 C13 C14 124.4(4) . . ?
O6 C13 C18 115.3(3) . . ?
C14 C13 C18 120.4(4) . . ?
C13 C14 C15 118.8(4) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C14 C15 C16 121.7(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 119.4(4) . . ?
C16 C17 C19 119.7(4) . . ?
C18 C17 C19 120.9(3) . . ?
C13 C18 C17 120.3(4) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
O16 C19 O15 123.7(4) . . ?
O16 C19 C17 119.5(3) . . ?
O15 C19 C17 116.8(3) . . ?
C25 C20 C21 119.9(4) . . ?
C25 C20 O1 124.9(4) . . ?
C21 C20 O1 115.2(4) . . ?
C20 C21 C22 119.2(4) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 C26 120.5(4) . . ?
C25 C24 C26 119.8(4) . . ?
C20 C25 C24 120.6(4) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
O8 C26 O7 121.4(4) . . ?
O8 C26 C24 120.8(4) . . ?
O7 C26 C24 117.8(4) . . ?
O2 C27 C28 115.0(4) . . ?
O2 C27 C32 124.4(4) . . ?
C28 C27 C32 120.5(4) . . ?
C29 C28 C27 119.4(4) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 120.6(4) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.6(4) . . ?
C30 C31 C54 120.1(4) . . ?
C32 C31 C54 119.3(4) . . ?
C31 C32 C27 118.8(4) . . ?
C31 C32 H32 120.6 . . ?
C27 C32 H32 120.6 . . ?
C38 C33 C34 120.5(4) . . ?
C38 C33 O3 123.1(4) . . ?
C34 C33 O3 116.2(3) . . ?
C33 C34 C35 120.1(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 118.8(4) . . ?
C36 C35 C39 121.3(4) . . ?
C34 C35 C39 119.8(3) . . ?
C35 C36 C37 120.3(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 121.1(4) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C33 C38 C37 118.9(4) . . ?
C33 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
O17 C39 O18 125.7(4) . . ?
O17 C39 C35 118.2(4) . . ?
O18 C39 C35 116.1(4) . . ?
C41 C40 C45 119.5(5) . . ?
C41 C40 C46 117.8(4) . . ?
C45 C40 C46 122.6(4) . . ?
C40 C41 C42 120.3(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
O5 C42 C43 124.2(4) . . ?
O5 C42 C41 116.2(4) . . ?
C43 C42 C41 119.5(4) . . ?
C44 C43 C42 120.1(5) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.5(5) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C40 119.9(4) . . ?
C44 C45 H45 120.1 . . ?
C40 C45 H45 120.1 . . ?
O11 C46 O12 123.7(5) . . ?
O11 C46 C40 121.5(4) . . ?
O12 C46 C40 114.7(4) . . ?
C48 C47 C52 119.6(4) . . ?
C48 C47 C53 120.8(3) . . ?
C52 C47 C53 119.7(4) . . ?
C49 C48 C47 120.2(4) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
O4 C49 C48 116.3(3) . . ?
O4 C49 C50 123.8(4) . . ?
C48 C49 C50 119.9(4) . . ?
C51 C50 C49 119.0(4) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C52 C51 C50 121.6(4) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C51 C52 C47 119.7(4) . . ?
C51 C52 H52 120.2 . . ?
C47 C52 H52 120.2 . . ?
O9 C53 O10 119.9(4) . . ?
O9 C53 C47 121.7(3) . . ?
O10 C53 C47 118.4(4) . . ?
O14 C54 O13 123.0(4) . . ?
O14 C54 C31 119.3(4) . . ?
O13 C54 C31 117.7(4) . . ?
O14 C54 Na1 50.82(19) . 2_547 ?
O13 C54 Na1 102.4(3) . 2_547 ?
C31 C54 Na1 115.2(3) . 2_547 ?
N2 C55 C56 122.4(5) . . ?
N2 C55 H55 118.8 . . ?
C56 C55 H55 118.8 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.2(4) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C59 C58 C57 116.3(4) . . ?
C59 C58 C63 118.6(5) . . ?
C57 C58 C63 125.0(4) . . ?
N2 C59 C58 123.4(4) . . ?
N2 C59 C60 116.9(3) . . ?
C58 C59 C60 119.6(4) . . ?
N1 C60 C61 123.1(4) . . ?
N1 C60 C59 117.2(3) . . ?
C61 C60 C59 119.8(4) . . ?
C60 C61 C64 116.3(4) . . ?
C60 C61 C62 118.6(5) . . ?
C64 C61 C62 125.1(5) . . ?
C63 C62 C61 121.5(5) . . ?
C63 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
C62 C63 C58 121.8(4) . . ?
C62 C63 H63 119.1 . . ?
C58 C63 H63 119.1 . . ?
C65 C64 C61 120.5(4) . . ?
C65 C64 H64 119.8 . . ?
C61 C64 H64 119.8 . . ?
C64 C65 C66 119.4(5) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
N1 C66 C65 122.6(4) . . ?
N1 C66 H66 118.7 . . ?
C65 C66 H66 118.7 . . ?
N3 C67 C68 122.6(5) . . ?
N3 C67 H67 118.7 . . ?
C68 C67 H67 118.7 . . ?
C69 C68 C67 119.8(6) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C68 C69 C70 119.7(5) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C69 C70 C71 117.5(6) . . ?
C69 C70 C75 125.2(6) . . ?
C71 C70 C75 117.3(6) . . ?
N3 C71 C70 122.7(5) . . ?
N3 C71 C72 116.7(4) . . ?
C70 C71 C72 120.6(5) . . ?
N4 C72 C73 123.5(5) . . ?
N4 C72 C71 117.5(4) . . ?
C73 C72 C71 119.0(5) . . ?
C78 C73 C72 116.3(6) . . ?
C78 C73 C74 124.5(6) . . ?
C72 C73 C74 119.2(6) . . ?
C75 C74 C73 122.0(6) . . ?
C75 C74 H74 119.0 . . ?
C73 C74 H74 119.0 . . ?
C74 C75 C70 121.9(6) . . ?
C74 C75 H75 119.0 . . ?
C70 C75 H75 119.0 . . ?
N4 C76 C77 123.1(6) . . ?
N4 C76 H76 118.4 . . ?
C77 C76 H76 118.4 . . ?
C78 C77 C76 119.0(6) . . ?
C78 C77 H77 120.5 . . ?
C76 C77 H77 120.5 . . ?
C77 C78 C73 120.5(6) . . ?
C77 C78 H78 119.8 . . ?
C73 C78 H78 119.8 . . ?
C20 O1 C8 116.8(3) . . ?
C27 O2 C9 117.3(3) . . ?
C33 O3 C10 117.8(3) . . ?
C49 O4 C11 116.5(3) . . ?
C42 O5 C12 118.4(3) . . ?
C13 O6 C7 115.4(3) . . ?
C26 O7 Co1 96.7(2) . 3_556 ?
C26 O8 Na1 158.3(3) . 3_557 ?
C26 O8 Co1 84.3(3) . 3_556 ?
Na1 O8 Co1 87.54(11) 3_557 3_556 ?
C53 O9 Co2 87.2(2) . 1_556 ?
C53 O9 Na1 123.3(2) . . ?
Co2 O9 Na1 89.88(10) 1_556 . ?
C53 O10 Co2 93.0(2) . 1_556 ?
C46 O11 Na1 150.8(3) . . ?
C46 O12 H12 109.5 . . ?
C54 O14 Co2 157.5(3) . 2_546 ?
C54 O14 Na1 106.5(2) . 2_547 ?
Co2 O14 Na1 92.84(10) 2_546 2_547 ?
C19 O15 Co2 132.7(3) . . ?
C19 O16 Co1 132.2(3) . . ?
C19 O16 Na1 131.2(2) . 1_554 ?
Co1 O16 Na1 93.43(10) . 1_554 ?
C39 O17 Na1 132.9(3) . 2_547 ?
C39 O18 Co1 127.4(3) . 2_546 ?
C66 N1 C60 118.1(4) . . ?
C66 N1 Co2 127.9(3) . . ?
C60 N1 Co2 114.0(3) . . ?
C55 N2 C59 117.7(4) . . ?
C55 N2 Co2 128.2(3) . . ?
C59 N2 Co2 114.1(3) . . ?
C67 N3 C71 117.7(4) . . ?
C67 N3 Co1 129.2(3) . . ?
C71 N3 Co1 113.1(3) . . ?
C76 N4 C72 117.6(4) . . ?
C76 N4 Co1 127.2(4) . . ?
C72 N4 Co1 115.3(3) . . ?
O19 C80 C79 119.0(12) . . ?

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
C6 C1 C2 C3 3.5(6) . . . . ?
C7 C1 C2 C3 -173.1(4) . . . . ?
C6 C1 C2 C8 -176.2(3) . . . . ?
C7 C1 C2 C8 7.2(5) . . . . ?
C1 C2 C3 C4 -3.7(6) . . . . ?
C8 C2 C3 C4 175.9(4) . . . . ?
C1 C2 C3 C9 174.4(3) . . . . ?
C8 C2 C3 C9 -6.0(5) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C9 C3 C4 C5 -177.6(4) . . . . ?
C2 C3 C4 C10 179.7(4) . . . . ?
C9 C3 C4 C10 1.7(6) . . . . ?
C3 C4 C5 C6 3.1(6) . . . . ?
C10 C4 C5 C6 -176.2(4) . . . . ?
C3 C4 C5 C11 -178.9(3) . . . . ?
C10 C4 C5 C11 1.8(6) . . . . ?
C4 C5 C6 C1 -3.3(5) . . . . ?
C11 C5 C6 C1 178.7(4) . . . . ?
C4 C5 C6 C12 174.6(4) . . . . ?
C11 C5 C6 C12 -3.4(5) . . . . ?
C2 C1 C6 C5 0.0(6) . . . . ?
C7 C1 C6 C5 176.6(3) . . . . ?
C2 C1 C6 C12 -177.9(4) . . . . ?
C7 C1 C6 C12 -1.3(5) . . . . ?
C2 C1 C7 O6 -100.8(4) . . . . ?
C6 C1 C7 O6 82.6(4) . . . . ?
C1 C2 C8 O1 -91.6(4) . . . . ?
C3 C2 C8 O1 88.8(4) . . . . ?
C4 C3 C9 O2 -104.7(4) . . . . ?
C2 C3 C9 O2 77.3(4) . . . . ?
C3 C4 C10 O3 52.2(5) . . . . ?
C5 C4 C10 O3 -128.6(4) . . . . ?
C6 C5 C11 O4 103.0(4) . . . . ?
C4 C5 C11 O4 -75.0(4) . . . . ?
C5 C6 C12 O5 -74.3(4) . . . . ?
C1 C6 C12 O5 103.6(4) . . . . ?
O6 C13 C14 C15 178.5(4) . . . . ?
C18 C13 C14 C15 -0.9(6) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C14 C15 C16 C17 1.4(7) . . . . ?
C15 C16 C17 C18 -1.5(6) . . . . ?
C15 C16 C17 C19 179.1(4) . . . . ?
O6 C13 C18 C17 -178.7(3) . . . . ?
C14 C13 C18 C17 0.8(6) . . . . ?
C16 C17 C18 C13 0.4(5) . . . . ?
C19 C17 C18 C13 179.9(3) . . . . ?
C16 C17 C19 O16 -34.9(5) . . . . ?
C18 C17 C19 O16 145.7(4) . . . . ?
C16 C17 C19 O15 144.5(4) . . . . ?
C18 C17 C19 O15 -34.9(5) . . . . ?
C25 C20 C21 C22 2.1(8) . . . . ?
O1 C20 C21 C22 -178.3(5) . . . . ?
C20 C21 C22 C23 -1.6(9) . . . . ?
C21 C22 C23 C24 0.1(9) . . . . ?
C22 C23 C24 C25 0.9(7) . . . . ?
C22 C23 C24 C26 -177.5(5) . . . . ?
C21 C20 C25 C24 -1.1(7) . . . . ?
O1 C20 C25 C24 179.4(4) . . . . ?
C23 C24 C25 C20 -0.4(6) . . . . ?
C26 C24 C25 C20 177.9(4) . . . . ?
C23 C24 C26 O8 3.2(6) . . . . ?
C25 C24 C26 O8 -175.2(4) . . . . ?
C23 C24 C26 O7 -179.5(4) . . . . ?
C25 C24 C26 O7 2.1(6) . . . . ?
O2 C27 C28 C29 178.1(4) . . . . ?
C32 C27 C28 C29 0.3(6) . . . . ?
C27 C28 C29 C30 -1.1(7) . . . . ?
C28 C29 C30 C31 -0.1(7) . . . . ?
C29 C30 C31 C32 2.1(6) . . . . ?
C29 C30 C31 C54 -177.0(4) . . . . ?
C30 C31 C32 C27 -2.8(6) . . . . ?
C54 C31 C32 C27 176.3(3) . . . . ?
O2 C27 C32 C31 -175.9(4) . . . . ?
C28 C27 C32 C31 1.6(6) . . . . ?
C38 C33 C34 C35 -4.0(7) . . . . ?
O3 C33 C34 C35 170.7(4) . . . . ?
C33 C34 C35 C36 2.6(7) . . . . ?
C33 C34 C35 C39 178.8(4) . . . . ?
C34 C35 C36 C37 0.0(7) . . . . ?
C39 C35 C36 C37 -176.1(5) . . . . ?
C35 C36 C37 C38 -1.4(9) . . . . ?
C34 C33 C38 C37 2.7(7) . . . . ?
O3 C33 C38 C37 -171.6(5) . . . . ?
C36 C37 C38 C33 0.0(8) . . . . ?
C36 C35 C39 O17 114.0(5) . . . . ?
C34 C35 C39 O17 -62.1(6) . . . . ?
C36 C35 C39 O18 -67.5(6) . . . . ?
C34 C35 C39 O18 116.4(5) . . . . ?
C45 C40 C41 C42 -1.7(6) . . . . ?
C46 C40 C41 C42 178.5(4) . . . . ?
C40 C41 C42 O5 177.5(4) . . . . ?
C40 C41 C42 C43 -1.2(6) . . . . ?
O5 C42 C43 C44 -176.7(5) . . . . ?
C41 C42 C43 C44 1.9(8) . . . . ?
C42 C43 C44 C45 0.3(9) . . . . ?
C43 C44 C45 C40 -3.2(9) . . . . ?
C41 C40 C45 C44 3.8(8) . . . . ?
C46 C40 C45 C44 -176.4(5) . . . . ?
C41 C40 C46 O11 3.5(6) . . . . ?
C45 C40 C46 O11 -176.2(4) . . . . ?
C41 C40 C46 O12 -174.2(4) . . . . ?
C45 C40 C46 O12 6.0(6) . . . . ?
C52 C47 C48 C49 1.4(6) . . . . ?
C53 C47 C48 C49 -178.7(3) . . . . ?
C47 C48 C49 O4 179.8(3) . . . . ?
C47 C48 C49 C50 -1.0(6) . . . . ?
O4 C49 C50 C51 178.9(4) . . . . ?
C48 C49 C50 C51 -0.3(7) . . . . ?
C49 C50 C51 C52 1.1(8) . . . . ?
C50 C51 C52 C47 -0.7(8) . . . . ?
C48 C47 C52 C51 -0.5(6) . . . . ?
C53 C47 C52 C51 179.6(4) . . . . ?
C48 C47 C53 O9 6.0(5) . . . . ?
C52 C47 C53 O9 -174.2(4) . . . . ?
C48 C47 C53 O10 -174.7(3) . . . . ?
C52 C47 C53 O10 5.2(6) . . . . ?
C30 C31 C54 O14 10.6(6) . . . . ?
C32 C31 C54 O14 -168.5(4) . . . . ?
C30 C31 C54 O13 -170.9(4) . . . . ?
C32 C31 C54 O13 10.0(5) . . . . ?
C30 C31 C54 Na1 68.1(4) . . . 2_547 ?
C32 C31 C54 Na1 -111.0(3) . . . 2_547 ?
N2 C55 C56 C57 0.6(8) . . . . ?
C55 C56 C57 C58 0.0(9) . . . . ?
C56 C57 C58 C59 0.0(8) . . . . ?
C56 C57 C58 C63 177.6(5) . . . . ?
C57 C58 C59 N2 -0.6(7) . . . . ?
C63 C58 C59 N2 -178.4(4) . . . . ?
C57 C58 C59 C60 -179.9(4) . . . . ?
C63 C58 C59 C60 2.3(6) . . . . ?
N2 C59 C60 N1 -0.8(6) . . . . ?
C58 C59 C60 N1 178.6(4) . . . . ?
N2 C59 C60 C61 179.4(4) . . . . ?
C58 C59 C60 C61 -1.2(6) . . . . ?
N1 C60 C61 C64 0.3(7) . . . . ?
C59 C60 C61 C64 -179.9(4) . . . . ?
N1 C60 C61 C62 180.0(4) . . . . ?
C59 C60 C61 C62 -0.2(6) . . . . ?
C60 C61 C62 C63 0.5(8) . . . . ?
C64 C61 C62 C63 -179.8(5) . . . . ?
C61 C62 C63 C58 0.7(8) . . . . ?
C59 C58 C63 C62 -2.1(8) . . . . ?
C57 C58 C63 C62 -179.6(5) . . . . ?
C60 C61 C64 C65 -0.8(7) . . . . ?
C62 C61 C64 C65 179.5(5) . . . . ?
C61 C64 C65 C66 0.8(8) . . . . ?
C64 C65 C66 N1 -0.3(8) . . . . ?
N3 C67 C68 C69 0.1(9) . . . . ?
C67 C68 C69 C70 -0.4(10) . . . . ?
C68 C69 C70 C71 0.3(8) . . . . ?
C68 C69 C70 C75 179.7(6) . . . . ?
C69 C70 C71 N3 0.1(7) . . . . ?
C75 C70 C71 N3 -179.3(4) . . . . ?
C69 C70 C71 C72 -179.0(5) . . . . ?
C75 C70 C71 C72 1.6(7) . . . . ?
N3 C71 C72 N4 0.5(6) . . . . ?
C70 C71 C72 N4 179.7(4) . . . . ?
N3 C71 C72 C73 179.8(4) . . . . ?
C70 C71 C72 C73 -1.0(7) . . . . ?
N4 C72 C73 C78 0.3(8) . . . . ?
C71 C72 C73 C78 -179.0(5) . . . . ?
N4 C72 C73 C74 179.7(5) . . . . ?
C71 C72 C73 C74 0.4(8) . . . . ?
C78 C73 C74 C75 178.8(7) . . . . ?
C72 C73 C74 C75 -0.5(10) . . . . ?
C73 C74 C75 C70 1.1(10) . . . . ?
C69 C70 C75 C74 178.9(6) . . . . ?
C71 C70 C75 C74 -1.7(9) . . . . ?
N4 C76 C77 C78 0.1(12) . . . . ?
C76 C77 C78 C73 0.4(13) . . . . ?
C72 C73 C78 C77 -0.6(11) . . . . ?
C74 C73 C78 C77 -179.9(7) . . . . ?
C25 C20 O1 C8 -13.1(6) . . . . ?
C21 C20 O1 C8 167.3(4) . . . . ?
C2 C8 O1 C20 -168.1(3) . . . . ?
C28 C27 O2 C9 166.4(4) . . . . ?
C32 C27 O2 C9 -16.0(5) . . . . ?
C3 C9 O2 C27 -173.0(3) . . . . ?
C38 C33 O3 C10 -47.0(6) . . . . ?
C34 C33 O3 C10 138.5(4) . . . . ?
C4 C10 O3 C33 -167.2(3) . . . . ?
C48 C49 O4 C11 174.1(3) . . . . ?
C50 C49 O4 C11 -5.1(6) . . . . ?
C5 C11 O4 C49 -173.5(3) . . . . ?
C43 C42 O5 C12 22.5(6) . . . . ?
C41 C42 O5 C12 -156.0(4) . . . . ?
C6 C12 O5 C42 143.5(4) . . . . ?
C14 C13 O6 C7 -6.0(5) . . . . ?
C18 C13 O6 C7 173.5(3) . . . . ?
C1 C7 O6 C13 -174.7(3) . . . . ?
O8 C26 O7 Co1 -1.7(4) . . . 3_556 ?
C24 C26 O7 Co1 -179.0(3) . . . 3_556 ?
O7 C26 O8 Na1 70.1(10) . . . 3_557 ?
C24 C26 O8 Na1 -112.7(8) . . . 3_557 ?
O7 C26 O8 Co1 1.5(4) . . . 3_556 ?
C24 C26 O8 Co1 178.7(3) . . . 3_556 ?
O10 C53 O9 Co2 1.7(3) . . . 1_556 ?
C47 C53 O9 Co2 -179.0(3) . . . 1_556 ?
O10 C53 O9 Na1 89.7(4) . . . . ?
C47 C53 O9 Na1 -90.9(4) . . . . ?
O11 Na1 O9 C53 29.7(3) . . . . ?
O17 Na1 O9 C53 -77.6(7) 2_557 . . . ?
O8 Na1 O9 C53 134.5(3) 3_557 . . . ?
O16 Na1 O9 C53 -144.4(3) 1_556 . . . ?
O14 Na1 O9 C53 -61.3(3) 2_557 . . . ?
C54 Na1 O9 C53 -55.0(3) 2_557 . . . ?
Co1 Na1 O9 C53 -179.6(3) 1_556 . . . ?
Co2 Na1 O9 C53 -86.6(3) 1_556 . . . ?
O11 Na1 O9 Co2 116.30(11) . . . 1_556 ?
O17 Na1 O9 Co2 9.0(6) 2_557 . . 1_556 ?
O8 Na1 O9 Co2 -138.94(12) 3_557 . . 1_556 ?
O16 Na1 O9 Co2 -57.78(10) 1_556 . . 1_556 ?
O14 Na1 O9 Co2 25.31(9) 2_557 . . 1_556 ?
C54 Na1 O9 Co2 31.64(12) 2_557 . . 1_556 ?
Co1 Na1 O9 Co2 -92.97(8) 1_556 . . 1_556 ?
O9 C53 O10 Co2 -1.8(4) . . . 1_556 ?
C47 C53 O10 Co2 178.8(3) . . . 1_556 ?
O12 C46 O11 Na1 -27.4(9) . . . . ?
C40 C46 O11 Na1 155.0(4) . . . . ?
O17 Na1 O11 C46 100.7(6) 2_557 . . . ?
O8 Na1 O11 C46 -163.8(6) 3_557 . . . ?
O16 Na1 O11 C46 54.6(13) 1_556 . . . ?
O9 Na1 O11 C46 -66.7(6) . . . . ?
O14 Na1 O11 C46 8.1(6) 2_557 . . . ?
C54 Na1 O11 C46 29.9(6) 2_557 . . . ?
Co1 Na1 O11 C46 160.5(6) 1_556 . . . ?
Co2 Na1 O11 C46 -26.8(6) 1_556 . . . ?
O13 C54 O14 Co2 133.3(7) . . . 2_546 ?
C31 C54 O14 Co2 -48.2(9) . . . 2_546 ?
Na1 C54 O14 Co2 -148.2(9) 2_547 . . 2_546 ?
O13 C54 O14 Na1 -78.5(4) . . . 2_547 ?
C31 C54 O14 Na1 100.0(3) . . . 2_547 ?
O16 C19 O15 Co2 14.1(6) . . . . ?
C17 C19 O15 Co2 -165.3(2) . . . . ?
O14 Co2 O15 C19 34.7(3) 2_556 . . . ?
N2 Co2 O15 C19 135.3(3) . . . . ?
N1 Co2 O15 C19 -149.1(3) . . . . ?
O10 Co2 O15 C19 -80.4(4) 1_554 . . . ?
O9 Co2 O15 C19 -54.6(3) 1_554 . . . ?
Na1 Co2 O15 C19 -11.3(3) 1_554 . . . ?
O15 C19 O16 Co1 148.4(3) . . . . ?
C17 C19 O16 Co1 -32.2(5) . . . . ?
O15 C19 O16 Na1 -5.6(6) . . . 1_554 ?
C17 C19 O16 Na1 173.7(2) . . . 1_554 ?
O18 Co1 O16 C19 127.6(4) 2_556 . . . ?
O7 Co1 O16 C19 -121.9(4) 3_556 . . . ?
N4 Co1 O16 C19 30.2(4) . . . . ?
N3 Co1 O16 C19 -41.5(4) . . . . ?
O8 Co1 O16 C19 -133.6(4) 3_556 . . . ?
Na1 Co1 O16 C19 -160.7(4) 1_554 . . . ?
O18 Co1 O16 Na1 -71.63(13) 2_556 . . 1_554 ?
O7 Co1 O16 Na1 38.8(2) 3_556 . . 1_554 ?
N4 Co1 O16 Na1 -169.04(13) . . . 1_554 ?
N3 Co1 O16 Na1 119.19(13) . . . 1_554 ?
O8 Co1 O16 Na1 27.09(11) 3_556 . . 1_554 ?
O18 C39 O17 Na1 16.9(7) . . . 2_547 ?
C35 C39 O17 Na1 -164.8(3) . . . 2_547 ?
O17 C39 O18 Co1 -3.8(7) . . . 2_546 ?
C35 C39 O18 Co1 177.8(3) . . . 2_546 ?
C65 C66 N1 C60 -0.3(7) . . . . ?
C65 C66 N1 Co2 177.2(4) . . . . ?
C61 C60 N1 C66 0.3(6) . . . . ?
C59 C60 N1 C66 -179.6(4) . . . . ?
C61 C60 N1 Co2 -177.6(3) . . . . ?
C59 C60 N1 Co2 2.6(5) . . . . ?
O15 Co2 N1 C66 74.1(4) . . . . ?
O14 Co2 N1 C66 178(44) 2_556 . . . ?
N2 Co2 N1 C66 179.9(4) . . . . ?
O10 Co2 N1 C66 -84.1(4) 1_554 . . . ?
O9 Co2 N1 C66 -24.6(4) 1_554 . . . ?
Na1 Co2 N1 C66 5.3(4) 1_554 . . . ?
O15 Co2 N1 C60 -108.3(3) . . . . ?
O14 Co2 N1 C60 -5(2) 2_556 . . . ?
N2 Co2 N1 C60 -2.5(3) . . . . ?
O10 Co2 N1 C60 93.5(3) 1_554 . . . ?
O9 Co2 N1 C60 153.0(3) 1_554 . . . ?
Na1 Co2 N1 C60 -177.1(2) 1_554 . . . ?
C56 C55 N2 C59 -1.2(7) . . . . ?
C56 C55 N2 Co2 -178.8(4) . . . . ?
C58 C59 N2 C55 1.2(6) . . . . ?
C60 C59 N2 C55 -179.5(4) . . . . ?
C58 C59 N2 Co2 179.1(3) . . . . ?
C60 C59 N2 Co2 -1.5(5) . . . . ?
O15 Co2 N2 C55 -100.5(4) . . . . ?
O14 Co2 N2 C55 -0.3(4) 2_556 . . . ?
N1 Co2 N2 C55 179.8(4) . . . . ?
O10 Co2 N2 C55 93.0(4) 1_554 . . . ?
O9 Co2 N2 C55 103.3(4) 1_554 . . . ?
Na1 Co2 N2 C55 -7.2(5) 1_554 . . . ?
O15 Co2 N2 C59 81.8(3) . . . . ?
O14 Co2 N2 C59 -178.0(3) 2_556 . . . ?
N1 Co2 N2 C59 2.1(3) . . . . ?
O10 Co2 N2 C59 -84.7(3) 1_554 . . . ?
O9 Co2 N2 C59 -74.4(4) 1_554 . . . ?
Na1 Co2 N2 C59 175.0(2) 1_554 . . . ?
C68 C67 N3 C71 0.2(7) . . . . ?
C68 C67 N3 Co1 178.7(4) . . . . ?
C70 C71 N3 C67 -0.4(6) . . . . ?
C72 C71 N3 C67 178.8(4) . . . . ?
C70 C71 N3 Co1 -179.1(3) . . . . ?
C72 C71 N3 Co1 0.0(5) . . . . ?
O18 Co1 N3 C67 -161.4(6) 2_556 . . . ?
O16 Co1 N3 C67 -56.7(4) . . . . ?
O7 Co1 N3 C67 85.6(4) 3_556 . . . ?
N4 Co1 N3 C67 -178.9(4) . . . . ?
O8 Co1 N3 C67 28.1(4) 3_556 . . . ?
Na1 Co1 N3 C67 -15.3(4) 1_554 . . . ?
O18 Co1 N3 C71 17.2(8) 2_556 . . . ?
O16 Co1 N3 C71 121.8(3) . . . . ?
O7 Co1 N3 C71 -95.9(3) 3_556 . . . ?
N4 Co1 N3 C71 -0.3(3) . . . . ?
O8 Co1 N3 C71 -153.3(3) 3_556 . . . ?
Na1 Co1 N3 C71 163.3(2) 1_554 . . . ?
C77 C76 N4 C72 -0.4(9) . . . . ?
C77 C76 N4 Co1 179.9(5) . . . . ?
C73 C72 N4 C76 0.1(7) . . . . ?
C71 C72 N4 C76 179.4(4) . . . . ?
C73 C72 N4 Co1 179.9(4) . . . . ?
C71 C72 N4 Co1 -0.8(5) . . . . ?
O18 Co1 N4 C76 3.7(4) 2_556 . . . ?
O16 Co1 N4 C76 104.9(4) . . . . ?
O7 Co1 N4 C76 -92.0(4) 3_556 . . . ?
N3 Co1 N4 C76 -179.6(4) . . . . ?
O8 Co1 N4 C76 -110.0(5) 3_556 . . . ?
Na1 Co1 N4 C76 75.3(6) 1_554 . . . ?
O18 Co1 N4 C72 -176.1(3) 2_556 . . . ?
O16 Co1 N4 C72 -74.8(3) . . . . ?
O7 Co1 N4 C72 88.2(3) 3_556 . . . ?
N3 Co1 N4 C72 0.6(3) . . . . ?
O8 Co1 N4 C72 70.3(4) 3_556 . . . ?
Na1 Co1 N4 C72 -104.4(4) 1_554 . . . ?

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
O12 H12 O13 0.82 1.80 2.583(5) 159.7 2_557

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.067
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-7
_database_code_depnum_ccdc_archive 'CCDC 1045523'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H44 Co3 N2 O18'
_chemical_formula_sum            'C64 H44 Co3 N2 O18'
_chemical_formula_weight         1305.80

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.6720(7)
_cell_length_b                   12.3940(7)
_cell_length_c                   12.5010(7)
_cell_angle_alpha                75.378(5)
_cell_angle_beta                 73.453(5)
_cell_angle_gamma                87.968(5)
_cell_volume                     1532.50(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2171
_cell_measurement_theta_min      3.1825
_cell_measurement_theta_max      29.1621

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             667
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8307
_exptl_absorpt_correction_T_max  0.8726
_exptl_absorpt_process_details   
; 
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9882
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         25.35
_reflns_number_total             5576
_reflns_number_gt                3545
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0734P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5576
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1673
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
Co1 Co 1.0000 0.0000 0.0000 0.0310(2) Uani 1 2 d S . .
Co2 Co 0.74757(6) -0.10248(5) 0.23863(6) 0.0408(2) Uani 1 1 d . . .
C1 C 0.6825(5) 0.0514(4) 0.0978(5) 0.0513(14) Uani 1 1 d . . .
C2 C 0.6333(5) 0.1407(5) 0.0193(5) 0.0637(17) Uani 1 1 d . . .
C3 C 0.5069(7) 0.1672(8) 0.0531(7) 0.147(5) Uani 1 1 d . . .
H3 H 0.4525 0.1300 0.1247 0.176 Uiso 1 1 calc R . .
C4 C 0.4590(7) 0.2515(9) -0.0210(7) 0.161(5) Uani 1 1 d . . .
H4 H 0.3717 0.2697 0.0008 0.194 Uiso 1 1 calc R . .
C5 C 0.5390(7) 0.3070(7) -0.1245(7) 0.115(3) Uani 1 1 d . . .
H5 H 0.5071 0.3645 -0.1723 0.138 Uiso 1 1 calc R . .
C6 C 0.6661(5) 0.2785(4) -0.1585(5) 0.0521(14) Uani 1 1 d . . .
C7 C 0.7138(5) 0.1963(4) -0.0851(4) 0.0455(13) Uani 1 1 d . . .
H7 H 0.8012 0.1784 -0.1067 0.055 Uiso 1 1 calc R . .
C8 C 0.8742(5) 0.3297(4) -0.2940(4) 0.0423(12) Uani 1 1 d . . .
H8A H 0.9002 0.2565 -0.3049 0.051 Uiso 1 1 calc R . .
H8B H 0.9036 0.3413 -0.2310 0.051 Uiso 1 1 calc R . .
C9 C 0.9764(5) -0.0218(4) -0.7444(4) 0.0428(12) Uani 1 1 d . . .
C10 C 1.0657(5) 0.0239(3) -0.6948(4) 0.0376(11) Uani 1 1 d . . .
C11 C 1.1941(5) -0.0046(4) -0.7168(5) 0.0522(14) Uani 1 1 d . . .
H11 H 1.2268 -0.0497 -0.7669 0.063 Uiso 1 1 calc R . .
C12 C 1.2744(5) 0.0338(4) -0.6648(5) 0.0547(14) Uani 1 1 d . . .
H12 H 1.3599 0.0105 -0.6758 0.066 Uiso 1 1 calc R . .
C13 C 1.2294(5) 0.1060(4) -0.5970(5) 0.0499(13) Uani 1 1 d . . .
H13 H 1.2848 0.1331 -0.5635 0.060 Uiso 1 1 calc R . .
C14 C 1.1011(5) 0.1387(3) -0.5782(4) 0.0380(11) Uani 1 1 d . . .
C15 C 1.0178(5) 0.0952(3) -0.6233(4) 0.0386(11) Uani 1 1 d . . .
H15 H 0.9302 0.1130 -0.6065 0.046 Uiso 1 1 calc R . .
C16 C 0.9565(5) 0.2773(3) -0.5207(4) 0.0431(12) Uani 1 1 d . . .
H16A H 0.8793 0.2416 -0.4608 0.052 Uiso 1 1 calc R . .
H16B H 0.9419 0.2830 -0.5950 0.052 Uiso 1 1 calc R . .
C17 C 0.8776(5) 0.7703(4) 0.0642(5) 0.0463(12) Uani 1 1 d . . .
C18 C 0.8612(5) 0.6635(4) 0.0346(4) 0.0445(12) Uani 1 1 d . . .
C19 C 0.7880(5) 0.5752(4) 0.1162(5) 0.0531(14) Uani 1 1 d . . .
H19 H 0.7496 0.5813 0.1911 0.064 Uiso 1 1 calc R . .
C20 C 0.7716(7) 0.4788(4) 0.0871(5) 0.0682(18) Uani 1 1 d . . .
H20 H 0.7197 0.4203 0.1423 0.082 Uiso 1 1 calc R . .
C21 C 0.8301(6) 0.4662(4) -0.0220(5) 0.0681(17) Uani 1 1 d . . .
H21 H 0.8197 0.3997 -0.0407 0.082 Uiso 1 1 calc R . .
C22 C 0.9047(5) 0.5546(4) -0.1031(5) 0.0520(14) Uani 1 1 d . . .
C23 C 0.9202(5) 0.6525(4) -0.0758(5) 0.0480(13) Uani 1 1 d . . .
H23 H 0.9702 0.7116 -0.1315 0.058 Uiso 1 1 calc R . .
C24 C 0.8829(5) 0.5591(4) -0.2834(5) 0.0486(13) Uani 1 1 d . . .
H24A H 0.8605 0.6369 -0.3002 0.058 Uiso 1 1 calc R . .
H24B H 0.8028 0.5140 -0.2434 0.058 Uiso 1 1 calc R . .
C25 C 0.9348(4) 0.4175(3) -0.4017(4) 0.0352(11) Uani 1 1 d . . .
C26 C 0.9809(5) 0.3928(4) -0.5080(4) 0.0383(11) Uani 1 1 d . . .
C27 C 0.9499(5) 0.5270(4) -0.3945(4) 0.0392(11) Uani 1 1 d . . .
C28 C 0.5206(6) -0.2520(5) 0.3786(6) 0.073(2) Uani 1 1 d . . .
H28 H 0.4729 -0.1952 0.3463 0.088 Uiso 1 1 calc R . .
C29 C 0.4621(6) -0.3560(4) 0.4283(6) 0.080(2) Uani 1 1 d . . .
H29 H 0.3759 -0.3679 0.4301 0.096 Uiso 1 1 calc R . .
C30 C 0.5288(5) -0.4433(4) 0.4756(5) 0.0502(14) Uani 1 1 d . . .
C31 C 0.6530(6) -0.4156(4) 0.4745(6) 0.0680(19) Uani 1 1 d . . .
H31 H 0.7023 -0.4694 0.5088 0.082 Uiso 1 1 calc R . .
C32 C 0.7038(6) -0.3104(4) 0.4239(6) 0.0657(18) Uani 1 1 d . . .
H32 H 0.7883 -0.2952 0.4244 0.079 Uiso 1 1 calc R . .
N1 N 0.6422(4) -0.2288(3) 0.3744(4) 0.0478(11) Uani 1 1 d . . .
O1 O 0.6068(3) -0.0054(3) 0.1906(3) 0.0665(12) Uani 1 1 d . . .
O2 O 0.8004(3) 0.0298(3) 0.0724(3) 0.0498(9) Uani 1 1 d . . .
O3 O 0.7367(3) 0.3357(3) -0.2674(3) 0.0554(10) Uani 1 1 d . . .
O4 O 1.0248(4) -0.0574(3) -0.8331(3) 0.0556(10) Uani 1 1 d . . .
O5 O 0.8544(3) -0.0257(3) -0.6965(3) 0.0511(9) Uani 1 1 d . . .
O6 O 1.0671(3) 0.2133(2) -0.5115(3) 0.0454(9) Uani 1 1 d . . .
O7 O 0.8056(4) 0.7782(3) 0.1617(3) 0.0610(10) Uani 1 1 d . . .
O8 O 0.9579(3) 0.8421(3) -0.0058(3) 0.0538(9) Uani 1 1 d . . .
O9 O 0.9678(4) 0.5418(3) -0.2138(3) 0.0617(10) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O8 2.047(3) 1_545 ?
Co1 O8 2.047(3) 2_765 ?
Co1 O4 2.117(4) 1_556 ?
Co1 O4 2.117(4) 2_754 ?
Co1 O2 2.123(3) 2_755 ?
Co1 O2 2.123(3) . ?
Co2 O7 1.952(4) 1_545 ?
Co2 O5 1.963(4) 1_556 ?
Co2 O1 2.021(3) . ?
Co2 N1 2.072(4) . ?
Co2 O2 2.237(3) . ?
Co2 C1 2.475(5) . ?
C1 O2 1.244(6) . ?
C1 O1 1.260(6) . ?
C1 C2 1.473(7) . ?
C2 C3 1.349(8) . ?
C2 C7 1.365(7) . ?
C3 C4 1.398(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.356(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.363(8) . ?
C5 H5 0.9300 . ?
C6 O3 1.374(6) . ?
C6 C7 1.377(7) . ?
C7 H7 0.9300 . ?
C8 O3 1.413(6) . ?
C8 C25 1.494(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O4 1.263(6) . ?
C9 O5 1.265(6) . ?
C9 C10 1.471(7) . ?
C10 C11 1.370(7) . ?
C10 C15 1.396(6) . ?
C11 C12 1.373(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.368(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(7) . ?
C14 O6 1.369(6) . ?
C15 H15 0.9300 . ?
C16 O6 1.415(5) . ?
C16 C26 1.519(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O8 1.235(6) . ?
C17 O7 1.268(6) . ?
C17 C18 1.490(7) . ?
C18 C19 1.375(7) . ?
C18 C23 1.383(7) . ?
C19 C20 1.365(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(7) . ?
C22 O9 1.403(6) . ?
C23 H23 0.9300 . ?
C24 O9 1.402(6) . ?
C24 C27 1.514(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.386(6) . ?
C25 C27 1.401(6) . ?
C26 C27 1.396(6) 2_764 ?
C27 C26 1.396(6) 2_764 ?
C28 N1 1.323(7) . ?
C28 C29 1.368(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.376(7) . ?
C30 C30 1.463(9) 2_646 ?
C31 C32 1.353(7) . ?
C31 H31 0.9300 . ?
C32 N1 1.307(6) . ?
C32 H32 0.9300 . ?
O4 Co1 2.117(4) 1_554 ?
O5 Co2 1.963(4) 1_554 ?
O7 Co2 1.952(4) 1_565 ?
O8 Co1 2.047(3) 1_565 ?

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
O8 Co1 O8 180.0 1_545 2_765 ?
O8 Co1 O4 92.31(14) 1_545 1_556 ?
O8 Co1 O4 87.69(14) 2_765 1_556 ?
O8 Co1 O4 87.69(14) 1_545 2_754 ?
O8 Co1 O4 92.31(14) 2_765 2_754 ?
O4 Co1 O4 180.0 1_556 2_754 ?
O8 Co1 O2 87.16(13) 1_545 2_755 ?
O8 Co1 O2 92.84(13) 2_765 2_755 ?
O4 Co1 O2 89.41(13) 1_556 2_755 ?
O4 Co1 O2 90.59(13) 2_754 2_755 ?
O8 Co1 O2 92.84(13) 1_545 . ?
O8 Co1 O2 87.16(13) 2_765 . ?
O4 Co1 O2 90.59(13) 1_556 . ?
O4 Co1 O2 89.41(13) 2_754 . ?
O2 Co1 O2 180.0 2_755 . ?
O7 Co2 O5 125.46(16) 1_545 1_556 ?
O7 Co2 O1 116.99(18) 1_545 . ?
O5 Co2 O1 112.13(16) 1_556 . ?
O7 Co2 N1 84.83(16) 1_545 . ?
O5 Co2 N1 105.94(16) 1_556 . ?
O1 Co2 N1 103.25(15) . . ?
O7 Co2 O2 92.81(14) 1_545 . ?
O5 Co2 O2 91.35(14) 1_556 . ?
O1 Co2 O2 60.55(13) . . ?
N1 Co2 O2 160.33(16) . . ?
O7 Co2 C1 106.90(18) 1_545 . ?
O5 Co2 C1 103.27(17) 1_556 . ?
O1 Co2 C1 30.48(15) . . ?
N1 Co2 C1 132.88(17) . . ?
O2 Co2 C1 30.08(14) . . ?
O2 C1 O1 118.7(5) . . ?
O2 C1 C2 120.1(5) . . ?
O1 C1 C2 121.2(4) . . ?
O2 C1 Co2 64.3(3) . . ?
O1 C1 Co2 54.4(2) . . ?
C2 C1 Co2 175.6(4) . . ?
C3 C2 C7 120.6(5) . . ?
C3 C2 C1 118.5(5) . . ?
C7 C2 C1 120.9(5) . . ?
C2 C3 C4 119.0(6) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 O3 115.4(5) . . ?
C5 C6 C7 119.5(5) . . ?
O3 C6 C7 125.1(4) . . ?
C2 C7 C6 120.3(5) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O3 C8 C25 108.8(4) . . ?
O3 C8 H8A 109.9 . . ?
C25 C8 H8A 109.9 . . ?
O3 C8 H8B 109.9 . . ?
C25 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
O4 C9 O5 122.1(5) . . ?
O4 C9 C10 118.5(5) . . ?
O5 C9 C10 119.4(5) . . ?
C11 C10 C15 120.1(5) . . ?
C11 C10 C9 120.5(5) . . ?
C15 C10 C9 119.3(4) . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.9(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 O6 124.7(4) . . ?
C15 C14 C13 120.1(5) . . ?
O6 C14 C13 115.2(4) . . ?
C14 C15 C10 119.4(4) . . ?
C14 C15 H15 120.3 . . ?
C10 C15 H15 120.3 . . ?
O6 C16 C26 108.6(4) . . ?
O6 C16 H16A 110.0 . . ?
C26 C16 H16A 110.0 . . ?
O6 C16 H16B 110.0 . . ?
C26 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
O8 C17 O7 125.9(5) . . ?
O8 C17 C18 118.8(5) . . ?
O7 C17 C18 115.3(5) . . ?
C19 C18 C23 119.5(5) . . ?
C19 C18 C17 120.6(5) . . ?
C23 C18 C17 119.9(5) . . ?
C20 C19 C18 119.9(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 121.3(5) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C22 118.4(5) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C23 C22 C21 120.9(5) . . ?
C23 C22 O9 120.1(5) . . ?
C21 C22 O9 118.9(5) . . ?
C22 C23 C18 119.9(5) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
O9 C24 C27 108.8(4) . . ?
O9 C24 H24A 109.9 . . ?
C27 C24 H24A 109.9 . . ?
O9 C24 H24B 109.9 . . ?
C27 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C26 C25 C27 119.1(4) . . ?
C26 C25 C8 121.8(4) . . ?
C27 C25 C8 119.0(4) . . ?
C25 C26 C27 121.0(4) . 2_764 ?
C25 C26 C16 120.5(4) . . ?
C27 C26 C16 118.5(4) 2_764 . ?
C26 C27 C25 119.7(4) 2_764 . ?
C26 C27 C24 120.6(4) 2_764 . ?
C25 C27 C24 119.6(4) . . ?
N1 C28 C29 122.7(5) . . ?
N1 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C28 C29 C30 121.0(5) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C31 114.9(5) . . ?
C29 C30 C30 122.3(6) . 2_646 ?
C31 C30 C30 122.8(6) . 2_646 ?
C32 C31 C30 120.4(5) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
N1 C32 C31 124.4(5) . . ?
N1 C32 H32 117.8 . . ?
C31 C32 H32 117.8 . . ?
C32 N1 C28 116.3(5) . . ?
C32 N1 Co2 119.7(4) . . ?
C28 N1 Co2 118.2(4) . . ?
C1 O1 Co2 95.1(3) . . ?
C1 O2 Co1 170.3(4) . . ?
C1 O2 Co2 85.6(3) . . ?
Co1 O2 Co2 102.24(13) . . ?
C6 O3 C8 116.5(4) . . ?
C9 O4 Co1 129.2(3) . 1_554 ?
C9 O5 Co2 115.4(3) . 1_554 ?
C14 O6 C16 117.3(4) . . ?
C17 O7 Co2 136.8(3) . 1_565 ?
C17 O8 Co1 130.0(3) . 1_565 ?
C24 O9 C22 111.5(4) . . ?

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
O7 Co2 C1 O2 -65.0(3) 1_545 . . . ?
O5 Co2 C1 O2 69.0(3) 1_556 . . . ?
O1 Co2 C1 O2 -179.8(6) . . . . ?
N1 Co2 C1 O2 -163.9(3) . . . . ?
O7 Co2 C1 O1 114.8(4) 1_545 . . . ?
O5 Co2 C1 O1 -111.2(4) 1_556 . . . ?
N1 Co2 C1 O1 15.9(5) . . . . ?
O2 Co2 C1 O1 179.8(6) . . . . ?
O7 Co2 C1 C2 108(6) 1_545 . . . ?
O5 Co2 C1 C2 -118(6) 1_556 . . . ?
O1 Co2 C1 C2 -6(6) . . . . ?
N1 Co2 C1 C2 9(6) . . . . ?
O2 Co2 C1 C2 173(6) . . . . ?
O2 C1 C2 C3 -175.4(8) . . . . ?
O1 C1 C2 C3 5.4(11) . . . . ?
Co2 C1 C2 C3 12(6) . . . . ?
O2 C1 C2 C7 4.1(10) . . . . ?
O1 C1 C2 C7 -175.1(6) . . . . ?
Co2 C1 C2 C7 -169(6) . . . . ?
C7 C2 C3 C4 0.8(15) . . . . ?
C1 C2 C3 C4 -179.6(9) . . . . ?
C2 C3 C4 C5 -1.1(18) . . . . ?
C3 C4 C5 C6 2.0(18) . . . . ?
C4 C5 C6 O3 176.6(10) . . . . ?
C4 C5 C6 C7 -2.6(14) . . . . ?
C3 C2 C7 C6 -1.5(11) . . . . ?
C1 C2 C7 C6 179.0(6) . . . . ?
C5 C6 C7 C2 2.4(10) . . . . ?
O3 C6 C7 C2 -176.7(6) . . . . ?
O4 C9 C10 C11 -21.8(7) . . . . ?
O5 C9 C10 C11 157.2(5) . . . . ?
O4 C9 C10 C15 159.2(4) . . . . ?
O5 C9 C10 C15 -21.7(6) . . . . ?
C15 C10 C11 C12 2.5(7) . . . . ?
C9 C10 C11 C12 -176.4(5) . . . . ?
C10 C11 C12 C13 -4.2(8) . . . . ?
C11 C12 C13 C14 1.6(8) . . . . ?
C12 C13 C14 C15 2.8(8) . . . . ?
C12 C13 C14 O6 -178.4(5) . . . . ?
O6 C14 C15 C10 176.9(4) . . . . ?
C13 C14 C15 C10 -4.4(7) . . . . ?
C11 C10 C15 C14 1.8(7) . . . . ?
C9 C10 C15 C14 -179.3(4) . . . . ?
O8 C17 C18 C19 170.2(5) . . . . ?
O7 C17 C18 C19 -9.7(7) . . . . ?
O8 C17 C18 C23 -9.7(7) . . . . ?
O7 C17 C18 C23 170.4(5) . . . . ?
C23 C18 C19 C20 -1.5(8) . . . . ?
C17 C18 C19 C20 178.6(5) . . . . ?
C18 C19 C20 C21 1.9(9) . . . . ?
C19 C20 C21 C22 -1.1(10) . . . . ?
C20 C21 C22 C23 0.0(9) . . . . ?
C20 C21 C22 O9 178.3(5) . . . . ?
C21 C22 C23 C18 0.4(8) . . . . ?
O9 C22 C23 C18 -177.9(4) . . . . ?
C19 C18 C23 C22 0.3(8) . . . . ?
C17 C18 C23 C22 -179.8(5) . . . . ?
O3 C8 C25 C26 -100.4(5) . . . . ?
O3 C8 C25 C27 82.0(5) . . . . ?
C27 C25 C26 C27 4.7(7) . . . 2_764 ?
C8 C25 C26 C27 -172.9(4) . . . 2_764 ?
C27 C25 C26 C16 -175.0(4) . . . . ?
C8 C25 C26 C16 7.4(7) . . . . ?
O6 C16 C26 C25 -95.5(5) . . . . ?
O6 C16 C26 C27 84.7(5) . . . 2_764 ?
C26 C25 C27 C26 -4.6(7) . . . 2_764 ?
C8 C25 C27 C26 173.0(4) . . . 2_764 ?
C26 C25 C27 C24 171.0(4) . . . . ?
C8 C25 C27 C24 -11.4(7) . . . . ?
O9 C24 C27 C26 -93.8(5) . . . 2_764 ?
O9 C24 C27 C25 90.7(5) . . . . ?
N1 C28 C29 C30 -1.0(12) . . . . ?
C28 C29 C30 C31 3.6(11) . . . . ?
C28 C29 C30 C30 -177.0(8) . . . 2_646 ?
C29 C30 C31 C32 -3.4(10) . . . . ?
C30 C30 C31 C32 177.2(7) 2_646 . . . ?
C30 C31 C32 N1 0.6(11) . . . . ?
C31 C32 N1 C28 2.2(10) . . . . ?
C31 C32 N1 Co2 -150.4(6) . . . . ?
C29 C28 N1 C32 -2.0(10) . . . . ?
C29 C28 N1 Co2 151.1(6) . . . . ?
O7 Co2 N1 C32 60.7(5) 1_545 . . . ?
O5 Co2 N1 C32 -64.8(5) 1_556 . . . ?
O1 Co2 N1 C32 177.2(4) . . . . ?
O2 Co2 N1 C32 144.5(5) . . . . ?
C1 Co2 N1 C32 169.0(4) . . . . ?
O7 Co2 N1 C28 -91.5(5) 1_545 . . . ?
O5 Co2 N1 C28 143.0(4) 1_556 . . . ?
O1 Co2 N1 C28 25.0(5) . . . . ?
O2 Co2 N1 C28 -7.6(8) . . . . ?
C1 Co2 N1 C28 16.8(6) . . . . ?
O2 C1 O1 Co2 0.2(6) . . . . ?
C2 C1 O1 Co2 179.4(5) . . . . ?
O7 Co2 O1 C1 -77.2(4) 1_545 . . . ?
O5 Co2 O1 C1 78.3(4) 1_556 . . . ?
N1 Co2 O1 C1 -168.1(4) . . . . ?
O2 Co2 O1 C1 -0.1(3) . . . . ?
O1 C1 O2 Co1 144.7(18) . . . . ?
C2 C1 O2 Co1 -35(2) . . . . ?
Co2 C1 O2 Co1 145(2) . . . . ?
O1 C1 O2 Co2 -0.2(5) . . . . ?
C2 C1 O2 Co2 -179.4(5) . . . . ?
O8 Co1 O2 C1 -83(2) 1_545 . . . ?
O8 Co1 O2 C1 97(2) 2_765 . . . ?
O4 Co1 O2 C1 -176(2) 1_556 . . . ?
O4 Co1 O2 C1 4(2) 2_754 . . . ?
O2 Co1 O2 C1 127(100) 2_755 . . . ?
O8 Co1 O2 Co2 60.89(16) 1_545 . . . ?
O8 Co1 O2 Co2 -119.11(16) 2_765 . . . ?
O4 Co1 O2 Co2 -31.45(16) 1_556 . . . ?
O4 Co1 O2 Co2 148.55(16) 2_754 . . . ?
O2 Co1 O2 Co2 -89(100) 2_755 . . . ?
O7 Co2 O2 C1 119.7(3) 1_545 . . . ?
O5 Co2 O2 C1 -114.7(3) 1_556 . . . ?
O1 Co2 O2 C1 0.1(3) . . . . ?
N1 Co2 O2 C1 37.2(6) . . . . ?
O7 Co2 O2 Co1 -54.60(17) 1_545 . . . ?
O5 Co2 O2 Co1 71.00(16) 1_556 . . . ?
O1 Co2 O2 Co1 -174.2(2) . . . . ?
N1 Co2 O2 Co1 -137.1(4) . . . . ?
C1 Co2 O2 Co1 -174.3(4) . . . . ?
C5 C6 O3 C8 164.3(6) . . . . ?
C7 C6 O3 C8 -16.6(8) . . . . ?
C25 C8 O3 C6 -166.0(4) . . . . ?
O5 C9 O4 Co1 63.3(6) . . . 1_554 ?
C10 C9 O4 Co1 -117.7(4) . . . 1_554 ?
O4 C9 O5 Co2 5.1(6) . . . 1_554 ?
C10 C9 O5 Co2 -173.9(3) . . . 1_554 ?
C15 C14 O6 C16 -22.0(6) . . . . ?
C13 C14 O6 C16 159.3(4) . . . . ?
C26 C16 O6 C14 -144.8(4) . . . . ?
O8 C17 O7 Co2 17.0(9) . . . 1_565 ?
C18 C17 O7 Co2 -163.1(4) . . . 1_565 ?
O7 C17 O8 Co1 -3.9(8) . . . 1_565 ?
C18 C17 O8 Co1 176.2(3) . . . 1_565 ?
C27 C24 O9 C22 -171.5(4) . . . . ?
C23 C22 O9 C24 -99.2(6) . . . . ?
C21 C22 O9 C24 82.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.081
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-8
_database_code_depnum_ccdc_archive 'CCDC 1045524'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H71 Cu2 N8 O18.50'
_chemical_formula_sum            'C94 H71 Cu2 N8 O18.50'
_chemical_formula_weight         1735.67

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'
Cu Cu 0.3201 1.2651 '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                   32.9860(17)
_cell_length_b                   17.3230(15)
_cell_length_c                   28.3820(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 148.758(14)
_cell_angle_gamma                90.00
_cell_volume                     8411.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1746
_cell_measurement_theta_min      2.7509
_cell_measurement_theta_max      29.0874

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3588
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8826
_exptl_absorpt_correction_T_max  0.9126
_exptl_absorpt_process_details   
; 
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24393
_diffrn_reflns_av_R_equivalents  0.1273
_diffrn_reflns_av_sigmaI/netI    0.1499
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         25.35
_reflns_number_total             7542
_reflns_number_gt                2255
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

The distances of n1...c28, c28...c29, c29...c30, c30...c31, c31...c32  
and c32...n1 were restrained to 1.35+-0.01 Å.
The distances of c28...c32 and c43...c47 were restrained to 2.5+-0.01 Å.
The distances of o4...h5a and o4...h5b were restrained to 1.9+-0.01 Å.
The distance of c2...c5 was restrained to 1.5+-0.01 Å.
For cu1, c1, c2, c3, c4, c14, c15, c31, c32, c42, c43, c44, c46, o7, c41,
c29 and c21 atoms, anisotropic displacement ellipsoids were rather 
elongated which led us to use the ISOR restraint.
For n1, c32, n3, c42, c44, c45, c14, c19, o5, c20, c15, c16, c28, c29,
c2, c5, c41, c42, c40, c41, c11 and c13 atoms, DELU restraints were used 
to make them behave similar anisotropic displacement parameters.
;

_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)+(0.0001P)²+82.0000P] 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         7542
_refine_ls_number_parameters     522
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.3418
_refine_ls_R_factor_gt           0.1593
_refine_ls_wR_factor_ref         0.2919
_refine_ls_wR_factor_gt          0.2424
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_restrained_S_all      1.315
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.003

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
Cu1 Cu 0.24802(12) 1.00024(12) 0.37389(16) 0.1143(7) Uani 1 1 d U . .
C1 C 0.0099(9) 0.8747(8) 0.2834(10) 0.105(5) Uani 1 1 d U . .
C2 C 0.0159(11) 0.8043(12) 0.3187(13) 0.143(6) Uani 1 1 d DU . .
C3 C 0.0040(8) 0.7325(7) 0.2777(9) 0.085(4) Uani 1 1 d U . .
C4 C 0.0173(11) 0.9520(9) 0.3164(12) 0.121(6) Uani 1 1 d U . .
H4A H -0.0166 0.9909 0.2691 0.145 Uiso 1 1 calc R . .
H4B H 0.0065 0.9471 0.3391 0.145 Uiso 1 1 calc R . .
C5 C 0.0029(10) 0.8066(8) 0.3598(13) 0.137(7) Uani 1 1 d DU . .
H5A H -0.0191 0.8551 0.3487 0.164 Uiso 1 1 calc RD . .
H5B H -0.0279 0.7636 0.3407 0.164 Uiso 1 1 calc RD . .
C6 C 0.0047(11) 0.6609(7) 0.3088(12) 0.128(7) Uani 1 1 d . . .
H6A H 0.0143 0.6155 0.2993 0.153 Uiso 1 1 calc R . .
H6B H 0.0455 0.6645 0.3730 0.153 Uiso 1 1 calc R . .
C7 C 0.1293(14) 1.0305(11) 0.4413(17) 0.125(6) Uani 1 1 d . . .
C8 C 0.2130(17) 1.0376(14) 0.5214(19) 0.201(12) Uani 1 1 d . . .
H8 H 0.2428 1.0011 0.5351 0.242 Uiso 1 1 calc R . .
C9 C 0.2473(12) 1.1001(18) 0.5768(15) 0.172(9) Uani 1 1 d . . .
H9 H 0.3006 1.1078 0.6257 0.207 Uiso 1 1 calc R . .
C10 C 0.2042(14) 1.1547(11) 0.5627(15) 0.143(7) Uani 1 1 d . . .
H10 H 0.2292 1.1950 0.6031 0.171 Uiso 1 1 calc R . .
C11 C 0.1215(12) 1.1438(9) 0.4840(14) 0.100(5) Uani 1 1 d U . .
C12 C 0.0854(9) 1.0846(8) 0.4247(12) 0.102(5) Uani 1 1 d . . .
H12 H 0.0314 1.0796 0.3727 0.123 Uiso 1 1 calc R . .
C13 C 0.0793(13) 1.2019(9) 0.4679(16) 0.101(5) Uani 1 1 d U . .
C14 C 0.0789(13) 0.7899(11) 0.4968(16) 0.129(5) Uani 1 1 d U . .
C15 C 0.0159(11) 0.7867(9) 0.4647(13) 0.127(5) Uani 1 1 d U . .
H15 H -0.0354 0.7916 0.4033 0.152 Uiso 1 1 calc R . .
C16 C 0.0357(15) 0.7750(11) 0.5354(17) 0.147(8) Uani 1 1 d U . .
H16 H -0.0036 0.7746 0.5190 0.176 Uiso 1 1 calc R . .
C17 C 0.1130(15) 0.7649(12) 0.6253(18) 0.151(9) Uani 1 1 d . . .
H17 H 0.1255 0.7551 0.6691 0.182 Uiso 1 1 calc R . .
C18 C 0.1706(13) 0.7691(10) 0.6498(14) 0.111(6) Uani 1 1 d . . .
C19 C 0.1511(11) 0.7800(9) 0.5808(14) 0.113(5) Uani 1 1 d U . .
H19 H 0.1903 0.7799 0.5971 0.135 Uiso 1 1 calc R . .
C20 C 0.2561(17) 0.7560(12) 0.750(2) 0.139(8) Uani 1 1 d U . .
C21 C -0.0829(10) 0.5910(11) 0.2717(12) 0.119(5) Uani 1 1 d U . .
C22 C -0.1349(11) 0.6056(12) 0.2572(13) 0.145(8) Uani 1 1 d . . .
H22 H -0.1542 0.6550 0.2435 0.175 Uiso 1 1 calc R . .
C23 C -0.1562(11) 0.5451(11) 0.2637(13) 0.128(7) Uani 1 1 d . . .
H23 H -0.1911 0.5527 0.2537 0.154 Uiso 1 1 calc R . .
C24 C -0.1273(9) 0.4749(10) 0.2842(11) 0.105(5) Uani 1 1 d . . .
H24 H -0.1441 0.4333 0.2857 0.126 Uiso 1 1 calc R . .
C25 C -0.0720(8) 0.4634(8) 0.3036(10) 0.085(4) Uani 1 1 d . . .
C26 C -0.0497(9) 0.5227(8) 0.2979(11) 0.106(6) Uani 1 1 d . . .
H26 H -0.0121 0.5158 0.3119 0.128 Uiso 1 1 calc R . .
C27 C -0.0429(8) 0.3842(9) 0.3216(9) 0.077(4) Uani 1 1 d . . .
N1 N 0.1579(5) 0.9991(7) 0.2373(6) 0.154(5) Uani 1 1 d GDU . .
C28 C 0.0916(7) 1.0423(7) 0.1817(9) 0.237(13) Uani 1 1 d GDU . .
H28 H 0.0894 1.0713 0.2070 0.285 Uiso 1 1 calc R . .
C29 C 0.0285(6) 1.0421(7) 0.0881(8) 0.195(8) Uani 1 1 d GDU . .
H29 H -0.0158 1.0710 0.0509 0.234 Uiso 1 1 calc R . .
C30 C 0.0318(6) 0.9987(8) 0.0502(6) 0.118(7) Uani 1 1 d GD . .
C31 C 0.0981(7) 0.9554(7) 0.1059(8) 0.220(9) Uani 1 1 d GDU . .
H31 H 0.1002 0.9264 0.0805 0.264 Uiso 1 1 calc R . .
C32 C 0.1611(6) 0.9556(7) 0.1994(8) 0.191(7) Uani 1 1 d GDU . .
H32 H 0.2055 0.9267 0.2366 0.230 Uiso 1 1 calc R . .
C33 C 0.3786(9) 0.9366(8) 0.4478(12) 0.112(6) Uani 1 1 d . . .
H33 H 0.3584 0.8900 0.4387 0.134 Uiso 1 1 calc R . .
C34 C 0.4400(8) 0.9337(8) 0.4791(10) 0.092(5) Uani 1 1 d . . .
H34 H 0.4639 0.8866 0.4965 0.111 Uiso 1 1 calc R . .
C35 C 0.4668(7) 0.9982(8) 0.4850(9) 0.076(4) Uani 1 1 d . . .
C36 C 0.4306(9) 1.0677(8) 0.4638(11) 0.110(6) Uani 1 1 d . . .
H36 H 0.4464 1.1149 0.4670 0.131 Uiso 1 1 calc R . .
C37 C 0.3739(9) 1.0642(8) 0.4392(10) 0.093(5) Uani 1 1 d . . .
H37 H 0.3524 1.1107 0.4279 0.111 Uiso 1 1 calc R . .
N3 N 0.2460(9) 1.0965(5) 0.4145(10) 0.154(7) Uani 1 1 d GU . .
C38 C 0.3176(6) 1.1243(6) 0.5014(9) 0.144(8) Uani 1 1 d G . .
H38 H 0.3638 1.1033 0.5357 0.173 Uiso 1 1 calc R . .
C39 C 0.3201(5) 1.1834(7) 0.5370(7) 0.136(7) Uani 1 1 d G . .
H39 H 0.3680 1.2019 0.5952 0.164 Uiso 1 1 calc R . .
C40 C 0.2510(7) 1.2147(5) 0.4857(9) 0.155(8) Uani 1 1 d GU . .
C41 C 0.1794(6) 1.1869(7) 0.3987(8) 0.172(6) Uani 1 1 d GU . .
H41 H 0.1332 1.2079 0.3644 0.206 Uiso 1 1 calc R . .
C42 C 0.1769(6) 1.1278(7) 0.3631(7) 0.174(6) Uani 1 1 d GU . .
H42 H 0.1290 1.1093 0.3050 0.209 Uiso 1 1 calc R . .
N4 N 0.2480(7) 0.9073(5) 0.4183(9) 0.120(5) Uani 1 1 d G . .
C43 C 0.2891(6) 0.9120(6) 0.5013(9) 0.191(9) Uani 1 1 d GDU . .
H43 H 0.3165 0.9568 0.5360 0.230 Uiso 1 1 calc R . .
C44 C 0.2893(7) 0.8499(8) 0.5325(7) 0.149(6) Uani 1 1 d GU . .
H44 H 0.3168 0.8531 0.5880 0.179 Uiso 1 1 calc R . .
C45 C 0.2483(7) 0.7831(6) 0.4807(10) 0.124(6) Uani 1 1 d GU . .
C46 C 0.2072(7) 0.7783(5) 0.3977(9) 0.171(8) Uani 1 1 d GU . .
H46 H 0.1798 0.7336 0.3630 0.205 Uiso 1 1 calc R . .
C47 C 0.2070(7) 0.8404(7) 0.3665(8) 0.208(12) Uani 1 1 d GD . .
H47 H 0.1795 0.8372 0.3110 0.249 Uiso 1 1 calc R . .
N2 N 0.3454(6) 1.0002(7) 0.4295(8) 0.097(4) Uani 1 1 d . . .
O1 O 0.0975(10) 0.9682(7) 0.3873(11) 0.163(6) Uani 1 1 d . . .
O3 O 0.1057(6) 1.2441(6) 0.5245(7) 0.121(4) Uani 1 1 d D . .
O4 O 0.0761(9) 0.8000(7) 0.4418(9) 0.181(7) Uani 1 1 d D . .
O5 O 0.2593(7) 0.7538(7) 0.7976(8) 0.151(5) Uani 1 1 d U . .
O6 O 0.3070(9) 0.7506(8) 0.7731(11) 0.167(6) Uani 1 1 d . . .
O7 O -0.0674(9) 0.6559(8) 0.2584(10) 0.158(5) Uani 1 1 d U . .
O8 O -0.0581(6) 0.3304(6) 0.3366(8) 0.117(4) Uani 1 1 d . . .
O9 O -0.0038(6) 0.3733(5) 0.3260(8) 0.110(4) Uani 1 1 d . . .
O1W O 0.5000 1.246(2) 0.7500 0.175(16) Uani 0.50 2 d SP . .
O2 O 0.0084(8) 1.2056(6) 0.3854(10) 0.106(4) Uani 1 1 d . . .
H2 H -0.046(10) 1.212(10) 0.340(12) 0.158 Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cu1 N2 2.033(10) . ?
Cu1 N4 2.046(8) . ?
Cu1 N3 2.060(8) . ?
Cu1 N1 2.039(10) . ?
C1 C1 1.38(3) 2 ?
C1 C2 1.48(2) . ?
C1 C4 1.527(19) . ?
C2 C3 1.51(2) . ?
C2 C5 1.547(10) . ?
C3 C3 1.35(2) 2 ?
C3 C6 1.513(16) . ?
C4 O1 1.422(18) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O4 1.285(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O7 1.376(17) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O1 1.37(2) . ?
C7 C12 1.42(2) . ?
C7 C8 1.44(3) . ?
C8 C9 1.37(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.45(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.43(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(18) . ?
C11 C13 1.44(2) . ?
C12 H12 0.9300 . ?
C13 O3 1.216(18) . ?
C13 O2 1.261(19) . ?
C14 C19 1.30(2) . ?
C14 C15 1.38(2) . ?
C14 O4 1.49(2) . ?
C15 C16 1.50(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.39(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.36(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.46(2) . ?
C18 C20 1.54(3) . ?
C19 H19 0.9300 . ?
C20 O6 1.17(2) . ?
C20 O5 1.27(2) . ?
C21 C26 1.328(19) . ?
C21 C22 1.40(2) . ?
C21 O7 1.414(18) . ?
C22 C23 1.36(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.333(18) . ?
C23 H23 0.9300 . ?
C24 C25 1.397(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.353(16) . ?
C25 C27 1.492(17) . ?
C26 H26 0.9300 . ?
C27 O9 1.201(13) . ?
C27 O8 1.291(15) . ?
N1 C28 1.3900 . ?
N1 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 C31 1.3900 . ?
C30 C30 1.52(2) 5_575 ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 N2 1.307(15) . ?
C33 C34 1.350(16) . ?
C33 H33 0.9300 . ?
C34 C35 1.343(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.416(17) . ?
C35 C35 1.53(2) 5_676 ?
C36 C37 1.326(16) . ?
C36 H36 0.9300 . ?
C37 N2 1.323(15) . ?
C37 H37 0.9300 . ?
N3 C38 1.3900 . ?
N3 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 C41 1.3900 . ?
C40 C40 1.503(15) 7_576 ?
C41 C42 1.3900 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
N4 C43 1.3900 . ?
N4 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 C45 1.523(16) 7_566 ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
O2 H2 0.98(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N4 110.7(5) . . ?
N2 Cu1 N3 110.5(5) . . ?
N4 Cu1 N3 106.0(5) . . ?
N2 Cu1 N1 104.1(5) . . ?
N4 Cu1 N1 113.3(5) . . ?
N3 Cu1 N1 112.3(6) . . ?
C1 C1 C2 124.2(9) 2 . ?
C1 C1 C4 118.7(9) 2 . ?
C2 C1 C4 116.7(14) . . ?
C1 C2 C3 111.1(14) . . ?
C1 C2 C5 121.7(15) . . ?
C3 C2 C5 123.1(16) . . ?
C3 C3 C6 124.7(8) 2 . ?
C3 C3 C2 124.1(9) 2 . ?
C6 C3 C2 111.1(12) . . ?
O1 C4 C1 99.8(14) . . ?
O1 C4 H4A 111.8 . . ?
C1 C4 H4A 111.8 . . ?
O1 C4 H4B 111.8 . . ?
C1 C4 H4B 111.8 . . ?
H4A C4 H4B 109.5 . . ?
O4 C5 C2 93.5(12) . . ?
O4 C5 H5A 113.0 . . ?
C2 C5 H5A 113.0 . . ?
O4 C5 H5B 113.0 . . ?
C2 C5 H5B 113.0 . . ?
H5A C5 H5B 110.4 . . ?
O7 C6 C3 107.2(13) . . ?
O7 C6 H6A 110.3 . . ?
C3 C6 H6A 110.3 . . ?
O7 C6 H6B 110.3 . . ?
C3 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
O1 C7 C12 124(2) . . ?
O1 C7 C8 115.7(19) . . ?
C12 C7 C8 120(2) . . ?
C9 C8 C7 118(2) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
C8 C9 C10 123(2) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C11 C10 C9 117.0(19) . . ?
C11 C10 H10 121.5 . . ?
C9 C10 H10 121.5 . . ?
C12 C11 C13 123.1(18) . . ?
C12 C11 C10 120.8(17) . . ?
C13 C11 C10 115.9(18) . . ?
C11 C12 C7 121.1(17) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
O3 C13 O2 121.3(18) . . ?
O3 C13 C11 126(2) . . ?
O2 C13 C11 112.2(18) . . ?
C19 C14 C15 125(2) . . ?
C19 C14 O4 108.2(18) . . ?
C15 C14 O4 127(2) . . ?
C14 C15 C16 116(2) . . ?
C14 C15 H15 122.2 . . ?
C16 C15 H15 122.2 . . ?
C17 C16 C15 119(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 120(2) . . ?
C17 C18 C20 119.5(19) . . ?
C19 C18 C20 120.2(18) . . ?
C14 C19 C18 119.6(19) . . ?
C14 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
O6 C20 O5 129(3) . . ?
O6 C20 C18 123(2) . . ?
O5 C20 C18 108.7(18) . . ?
C26 C21 C22 123.0(18) . . ?
C26 C21 O7 122.9(17) . . ?
C22 C21 O7 114.1(18) . . ?
C23 C22 C21 117.7(16) . . ?
C23 C22 H22 121.1 . . ?
C21 C22 H22 121.1 . . ?
C24 C23 C22 120.2(16) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.5(15) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.4(13) . . ?
C26 C25 C27 118.8(12) . . ?
C24 C25 C27 120.5(14) . . ?
C25 C26 C21 117.9(15) . . ?
C25 C26 H26 121.0 . . ?
C21 C26 H26 121.0 . . ?
O9 C27 O8 122.6(14) . . ?
O9 C27 C25 120.0 . . ?
O8 C27 C25 117.3(12) . . ?
C28 N1 C32 120.0 . . ?
C28 N1 Cu1 118.3(7) . . ?
C32 N1 Cu1 121.7(7) . . ?
N1 C28 C29 120.0 . . ?
N1 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 C30 117.0(18) . 5_575 ?
C29 C30 C30 122.7(18) . 5_575 ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 N1 120.0 . . ?
C31 C32 H32 120.0 . . ?
N1 C32 H32 120.0 . . ?
N2 C33 C34 124.7(13) . . ?
N2 C33 H33 117.6 . . ?
C34 C33 H33 117.6 . . ?
C35 C34 C33 120.5(12) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 115.5(10) . . ?
C34 C35 C35 125.4(15) . 5_676 ?
C36 C35 C35 119.1(16) . 5_676 ?
C37 C36 C35 118.7(13) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
N2 C37 C36 125.6(13) . . ?
N2 C37 H37 117.2 . . ?
C36 C37 H37 117.2 . . ?
C38 N3 C42 120.0 . . ?
C38 N3 Cu1 117.0(8) . . ?
C42 N3 Cu1 122.5(8) . . ?
N3 C38 C39 120.0 . . ?
N3 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 C40 116.7(17) . 7_576 ?
C39 C40 C40 122.8(17) . 7_576 ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 N3 120.0 . . ?
C41 C42 H42 120.0 . . ?
N3 C42 H42 120.0 . . ?
C43 N4 C47 120.0 . . ?
C43 N4 Cu1 118.9(8) . . ?
C47 N4 Cu1 121.1(8) . . ?
C44 C43 N4 120.0 . . ?
C44 C43 H43 120.0 . . ?
N4 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 C45 123(2) . 7_566 ?
C44 C45 C45 117(2) . 7_566 ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 N4 120.0 . . ?
C46 C47 H47 120.0 . . ?
N4 C47 H47 120.0 . . ?
C33 N2 C37 114.7(10) . . ?
C33 N2 Cu1 122.6(10) . . ?
C37 N2 Cu1 122.2(9) . . ?
C7 O1 C4 117.3(15) . . ?
C5 O4 C14 104.2(17) . . ?
C6 O7 C21 118.1(14) . . ?
C13 O2 H2 149(10) . . ?

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
C1 C1 C2 C3 5(3) 2 . . . ?
C4 C1 C2 C3 177.5(14) . . . . ?
C1 C1 C2 C5 -153.3(19) 2 . . . ?
C4 C1 C2 C5 20(3) . . . . ?
C1 C2 C3 C3 5(3) . . . 2 ?
C5 C2 C3 C3 163.0(18) . . . 2 ?
C1 C2 C3 C6 -176.2(14) . . . . ?
C5 C2 C3 C6 -19(2) . . . . ?
C1 C1 C4 O1 -89(2) 2 . . . ?
C2 C1 C4 O1 97.7(17) . . . . ?
C1 C2 C5 O4 -105.3(17) . . . . ?
C3 C2 C5 O4 99.4(18) . . . . ?
C3 C3 C6 O7 -103(2) 2 . . . ?
C2 C3 C6 O7 78.6(17) . . . . ?
O1 C7 C8 C9 179(2) . . . . ?
C12 C7 C8 C9 -4(4) . . . . ?
C7 C8 C9 C10 6(4) . . . . ?
C8 C9 C10 C11 -4(4) . . . . ?
C9 C10 C11 C12 -1(3) . . . . ?
C9 C10 C11 C13 -175.6(17) . . . . ?
C13 C11 C12 C7 177.0(15) . . . . ?
C10 C11 C12 C7 2(3) . . . . ?
O1 C7 C12 C11 176.8(16) . . . . ?
C8 C7 C12 C11 0(3) . . . . ?
C12 C11 C13 O3 161.0(17) . . . . ?
C10 C11 C13 O3 -24(3) . . . . ?
C12 C11 C13 O2 -19(2) . . . . ?
C10 C11 C13 O2 155.9(16) . . . . ?
C19 C14 C15 C16 3(3) . . . . ?
O4 C14 C15 C16 179.2(16) . . . . ?
C14 C15 C16 C17 -3(3) . . . . ?
C15 C16 C17 C18 3(3) . . . . ?
C16 C17 C18 C19 -4(3) . . . . ?
C16 C17 C18 C20 -179(2) . . . . ?
C15 C14 C19 C18 -4(3) . . . . ?
O4 C14 C19 C18 179.6(14) . . . . ?
C17 C18 C19 C14 4(3) . . . . ?
C20 C18 C19 C14 179.0(18) . . . . ?
C17 C18 C20 O6 171(2) . . . . ?
C19 C18 C20 O6 -4(3) . . . . ?
C17 C18 C20 O5 -10(3) . . . . ?
C19 C18 C20 O5 175.2(16) . . . . ?
C26 C21 C22 C23 -5(3) . . . . ?
O7 C21 C22 C23 176.4(17) . . . . ?
C21 C22 C23 C24 1(3) . . . . ?
C22 C23 C24 C25 3(3) . . . . ?
C23 C24 C25 C26 -3(3) . . . . ?
C23 C24 C25 C27 -176.6(16) . . . . ?
C24 C25 C26 C21 -1(2) . . . . ?
C27 C25 C26 C21 172.5(15) . . . . ?
C22 C21 C26 C25 5(3) . . . . ?
O7 C21 C26 C25 -176.3(16) . . . . ?
C26 C25 C27 O9 -4(2) . . . . ?
C24 C25 C27 O9 169.9(14) . . . . ?
C26 C25 C27 O8 172.6(14) . . . . ?
C24 C25 C27 O8 -14(2) . . . . ?
N2 Cu1 N1 C28 -142.0(6) . . . . ?
N4 Cu1 N1 C28 97.6(7) . . . . ?
N3 Cu1 N1 C28 -22.4(7) . . . . ?
N2 Cu1 N1 C32 38.8(8) . . . . ?
N4 Cu1 N1 C32 -81.5(7) . . . . ?
N3 Cu1 N1 C32 158.4(7) . . . . ?
C32 N1 C28 C29 0.0 . . . . ?
Cu1 N1 C28 C29 -179.1(7) . . . . ?
N1 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C28 C29 C30 C30 -174.4(18) . . . 5_575 ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C30 C31 C32 174.7(17) 5_575 . . . ?
C30 C31 C32 N1 0.0 . . . . ?
C28 N1 C32 C31 0.0 . . . . ?
Cu1 N1 C32 C31 179.1(7) . . . . ?
N2 C33 C34 C35 -7(3) . . . . ?
C33 C34 C35 C36 5(2) . . . . ?
C33 C34 C35 C35 -176.9(17) . . . 5_676 ?
C34 C35 C36 C37 -1(2) . . . . ?
C35 C35 C36 C37 -179.0(16) 5_676 . . . ?
C35 C36 C37 N2 -2(3) . . . . ?
N2 Cu1 N3 C38 -33.5(7) . . . . ?
N4 Cu1 N3 C38 86.5(7) . . . . ?
N1 Cu1 N3 C38 -149.3(6) . . . . ?
N2 Cu1 N3 C42 154.2(7) . . . . ?
N4 Cu1 N3 C42 -85.8(7) . . . . ?
N1 Cu1 N3 C42 38.4(7) . . . . ?
C42 N3 C38 C39 0.0 . . . . ?
Cu1 N3 C38 C39 -172.6(7) . . . . ?
N3 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C38 C39 C40 C40 -172(2) . . . 7_576 ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C40 C41 C42 172.1(18) 7_576 . . . ?
C40 C41 C42 N3 0.0 . . . . ?
C38 N3 C42 C41 0.0 . . . . ?
Cu1 N3 C42 C41 172.1(8) . . . . ?
N2 Cu1 N4 C43 83.6(7) . . . . ?
N3 Cu1 N4 C43 -36.3(7) . . . . ?
N1 Cu1 N4 C43 -159.9(6) . . . . ?
N2 Cu1 N4 C47 -97.1(7) . . . . ?
N3 Cu1 N4 C47 143.0(7) . . . . ?
N1 Cu1 N4 C47 19.4(7) . . . . ?
C47 N4 C43 C44 0.0 . . . . ?
Cu1 N4 C43 C44 179.3(6) . . . . ?
N4 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C44 C45 C45 179.4(15) . . . 7_566 ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C45 C46 C47 -179.4(16) 7_566 . . . ?
C45 C46 C47 N4 0.0 . . . . ?
C43 N4 C47 C46 0.0 . . . . ?
Cu1 N4 C47 C46 -179.3(6) . . . . ?
C34 C33 N2 C37 3(2) . . . . ?
C34 C33 N2 Cu1 175.4(13) . . . . ?
C36 C37 N2 C33 1(2) . . . . ?
C36 C37 N2 Cu1 -170.8(13) . . . . ?
N4 Cu1 N2 C33 33.5(15) . . . . ?
N3 Cu1 N2 C33 150.6(13) . . . . ?
N1 Cu1 N2 C33 -88.6(14) . . . . ?
N4 Cu1 N2 C37 -155.2(12) . . . . ?
N3 Cu1 N2 C37 -38.1(13) . . . . ?
N1 Cu1 N2 C37 82.7(12) . . . . ?
C12 C7 O1 C4 -7(3) . . . . ?
C8 C7 O1 C4 169.7(19) . . . . ?
C1 C4 O1 C7 -172.7(14) . . . . ?
C2 C5 O4 C14 -172.5(14) . . . . ?
C19 C14 O4 C5 177.8(15) . . . . ?
C15 C14 O4 C5 1(2) . . . . ?
C3 C6 O7 C21 176.9(13) . . . . ?
C26 C21 O7 C6 -29(3) . . . . ?
C22 C21 O7 C6 149.6(17) . . . . ?

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
O2 H2 O8 0.98(16) 2.07(16) 2.492(15) 104(12) 1_565

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.091
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-9
_database_code_depnum_ccdc_archive 'CCDC 1045525'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H88 Cu2 N6 O22'
_chemical_formula_sum            'C102 H88 Cu2 N6 O22'
_chemical_formula_weight         1876.86

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'
Cu Cu 0.3201 1.2651 '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                   8.9200(5)
_cell_length_b                   15.5240(8)
_cell_length_c                   15.8610(8)
_cell_angle_alpha                90.076(4)
_cell_angle_beta                 95.216(4)
_cell_angle_gamma                90.973(4)
_cell_volume                     2186.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2819
_cell_measurement_theta_min      2.8913
_cell_measurement_theta_max      29.2919

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8852
_exptl_absorpt_correction_T_max  0.9146
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13498
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         25.35
_reflns_number_total             7963
_reflns_number_gt                5589
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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.

H atoms of O1W were refined isotropically with 
distance restraints of O---H = 0.9+-0.01 Å. 
The distance of H1A...H1B was restrained to 1.44+-0.01 Å.
;

_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)+(0.0764P)²+0.7688P] 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         7963
_refine_ls_number_parameters     604
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1620
_refine_ls_wR_factor_gt          0.1386
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Cu1 Cu 0.37471(4) 0.10336(3) 0.16974(3) 0.04314(17) Uani 1 1 d . . .
C1 C 0.0801(4) 0.1130(3) 0.2445(3) 0.0583(11) Uani 1 1 d . . .
H1 H 0.0977 0.1722 0.2477 0.070 Uiso 1 1 calc R . .
C2 C -0.0472(5) 0.0791(3) 0.2746(3) 0.0659(12) Uani 1 1 d . . .
H2 H -0.1148 0.1153 0.2977 0.079 Uiso 1 1 calc R . .
C3 C -0.0747(4) -0.0060(3) 0.2708(3) 0.0642(12) Uani 1 1 d . . .
H3 H -0.1611 -0.0293 0.2911 0.077 Uiso 1 1 calc R . .
C4 C 0.0272(4) -0.0586(3) 0.2363(3) 0.0576(11) Uani 1 1 d . . .
H4 H 0.0106 -0.1178 0.2328 0.069 Uiso 1 1 calc R . .
C5 C 0.1539(4) -0.0215(3) 0.2072(2) 0.0453(9) Uani 1 1 d . . .
C6 C 0.2727(4) -0.0697(3) 0.1696(2) 0.0443(9) Uani 1 1 d . . .
C7 C 0.2808(4) -0.1572(3) 0.1604(2) 0.0511(10) Uani 1 1 d . . .
H7 H 0.2037 -0.1928 0.1767 0.061 Uiso 1 1 calc R . .
C8 C 0.4045(4) -0.1930(3) 0.1265(2) 0.0468(9) Uani 1 1 d . . .
C9 C 0.5146(4) -0.1372(3) 0.1022(2) 0.0458(9) Uani 1 1 d . . .
H9 H 0.5977 -0.1586 0.0782 0.055 Uiso 1 1 calc R . .
C10 C 0.5015(4) -0.0501(2) 0.1134(2) 0.0406(8) Uani 1 1 d . . .
C11 C 0.6102(4) 0.0181(2) 0.0939(2) 0.0401(8) Uani 1 1 d . . .
C12 C 0.7443(4) 0.0044(3) 0.0598(2) 0.0511(10) Uani 1 1 d . . .
H12 H 0.7722 -0.0509 0.0460 0.061 Uiso 1 1 calc R . .
C13 C 0.8359(4) 0.0739(3) 0.0466(3) 0.0567(11) Uani 1 1 d . . .
H13 H 0.9267 0.0660 0.0234 0.068 Uiso 1 1 calc R . .
C14 C 0.7940(4) 0.1544(3) 0.0676(3) 0.0605(11) Uani 1 1 d . . .
H14 H 0.8564 0.2018 0.0596 0.073 Uiso 1 1 calc R . .
C15 C 0.6582(4) 0.1648(3) 0.1006(3) 0.0539(10) Uani 1 1 d . . .
H15 H 0.6287 0.2198 0.1143 0.065 Uiso 1 1 calc R . .
C16 C 0.4196(4) -0.2874(3) 0.1211(3) 0.0544(10) Uani 1 1 d . . .
C17 C 0.3196(6) -0.3434(3) 0.1523(3) 0.0768(14) Uani 1 1 d . . .
H17 H 0.2334 -0.3219 0.1730 0.092 Uiso 1 1 calc R . .
C18 C 0.3418(6) -0.4304(3) 0.1542(4) 0.0835(15) Uani 1 1 d . . .
H18 H 0.2697 -0.4662 0.1757 0.100 Uiso 1 1 calc R . .
C19 C 0.4641(6) -0.4659(3) 0.1261(4) 0.0809(15) Uani 1 1 d . . .
C20 C 0.5599(6) -0.4110(4) 0.0897(5) 0.109(2) Uani 1 1 d . . .
H20 H 0.6423 -0.4334 0.0658 0.130 Uiso 1 1 calc R . .
C21 C 0.5388(6) -0.3231(3) 0.0872(4) 0.0891(17) Uani 1 1 d . . .
H21 H 0.6071 -0.2878 0.0619 0.107 Uiso 1 1 calc R . .
C22 C 0.4944(7) -0.5607(3) 0.1344(5) 0.117(2) Uani 1 1 d . . .
H22A H 0.5867 -0.5733 0.1106 0.175 Uiso 1 1 calc R . .
H22B H 0.4131 -0.5929 0.1049 0.175 Uiso 1 1 calc R . .
H22C H 0.5027 -0.5763 0.1932 0.175 Uiso 1 1 calc R . .
C23 C 0.2185(4) 0.2393(2) 0.0921(2) 0.0444(9) Uani 1 1 d . . .
C24 C 0.1216(4) 0.3153(2) 0.1056(2) 0.0418(9) Uani 1 1 d . . .
C25 C 0.0298(5) 0.3497(3) 0.0403(3) 0.0577(11) Uani 1 1 d . . .
H25 H 0.0328 0.3286 -0.0144 0.069 Uiso 1 1 calc R . .
C26 C -0.0649(5) 0.4142(3) 0.0552(3) 0.0708(13) Uani 1 1 d . . .
H26 H -0.1268 0.4366 0.0105 0.085 Uiso 1 1 calc R . .
C27 C -0.0710(5) 0.4468(3) 0.1347(3) 0.0656(12) Uani 1 1 d . . .
H27 H -0.1358 0.4914 0.1440 0.079 Uiso 1 1 calc R . .
C28 C 0.0198(4) 0.4129(3) 0.2011(2) 0.0488(9) Uani 1 1 d . . .
C29 C 0.1182(4) 0.3482(2) 0.1867(2) 0.0425(9) Uani 1 1 d . . .
H29 H 0.1818 0.3266 0.2312 0.051 Uiso 1 1 calc R . .
C30 C 0.0925(4) 0.4169(3) 0.3498(2) 0.0506(10) Uani 1 1 d . . .
H30A H 0.1981 0.4299 0.3449 0.061 Uiso 1 1 calc R . .
H30B H 0.0795 0.3549 0.3540 0.061 Uiso 1 1 calc R . .
C31 C 0.0413(4) 0.4605(2) 0.4270(2) 0.0457(9) Uani 1 1 d . . .
C32 C 0.1078(4) 0.5383(2) 0.4537(2) 0.0449(9) Uani 1 1 d . . .
C33 C 0.2191(4) 0.5821(3) 0.4025(3) 0.0558(11) Uani 1 1 d . . .
H33A H 0.1882 0.5751 0.3426 0.067 Uiso 1 1 calc R . .
H33B H 0.2246 0.6432 0.4155 0.067 Uiso 1 1 calc R . .
C34 C 0.4779(5) 0.5816(3) 0.3841(3) 0.0579(11) Uani 1 1 d . . .
C35 C 0.5871(5) 0.5266(4) 0.3670(3) 0.0833(15) Uani 1 1 d . . .
H35 H 0.5776 0.4681 0.3787 0.100 Uiso 1 1 calc R . .
C36 C 0.7127(6) 0.5583(5) 0.3321(4) 0.112(2) Uani 1 1 d . . .
H36 H 0.7882 0.5207 0.3203 0.135 Uiso 1 1 calc R . .
C37 C 0.7282(6) 0.6435(4) 0.3147(4) 0.0921(18) Uani 1 1 d . . .
H37 H 0.8137 0.6641 0.2913 0.111 Uiso 1 1 calc R . .
C38 C 0.6176(5) 0.6982(3) 0.3318(3) 0.0663(12) Uani 1 1 d . . .
C39 C 0.4904(4) 0.6669(3) 0.3664(3) 0.0605(11) Uani 1 1 d . . .
H39 H 0.4139 0.7041 0.3775 0.073 Uiso 1 1 calc R . .
C40 C 0.6340(6) 0.7911(4) 0.3133(3) 0.0754(14) Uani 1 1 d . . .
C41 C -0.0675(4) 0.4229(2) 0.4722(2) 0.0463(9) Uani 1 1 d . . .
C42 C -0.1516(4) 0.3421(2) 0.4411(3) 0.0512(10) Uani 1 1 d . . .
H42A H -0.2584 0.3481 0.4462 0.061 Uiso 1 1 calc R . .
H42B H -0.1374 0.3321 0.3819 0.061 Uiso 1 1 calc R . .
C43 C -0.1703(4) 0.1954(2) 0.4797(3) 0.0486(10) Uani 1 1 d . . .
C44 C -0.1266(6) 0.1333(3) 0.5375(3) 0.0804(16) Uani 1 1 d . . .
H44 H -0.0518 0.1453 0.5809 0.096 Uiso 1 1 calc R . .
C45 C -0.1944(7) 0.0530(3) 0.5308(4) 0.100(2) Uani 1 1 d . . .
H45 H -0.1673 0.0114 0.5712 0.120 Uiso 1 1 calc R . .
C46 C -0.3007(6) 0.0335(3) 0.4660(3) 0.0728(14) Uani 1 1 d . . .
H46 H -0.3437 -0.0215 0.4613 0.087 Uiso 1 1 calc R . .
C47 C -0.3438(4) 0.0958(2) 0.4077(2) 0.0449(9) Uani 1 1 d . . .
C48 C -0.2783(4) 0.1772(2) 0.4151(2) 0.0408(8) Uani 1 1 d . . .
H48 H -0.3079 0.2196 0.3760 0.049 Uiso 1 1 calc R . .
C49 C -0.4531(4) 0.0749(3) 0.3329(2) 0.0455(9) Uani 1 1 d . . .
C50 C -0.7416(8) 0.1992(5) 0.4483(5) 0.126(2) Uani 1 1 d . . .
H50A H -0.7471 0.1914 0.5079 0.189 Uiso 1 1 calc R . .
H50B H -0.7037 0.1479 0.4245 0.189 Uiso 1 1 calc R . .
H50C H -0.8402 0.2105 0.4216 0.189 Uiso 1 1 calc R . .
C51 C -0.6391(8) 0.2731(5) 0.4341(4) 0.107(2) Uani 1 1 d . . .
H51A H -0.6761 0.3240 0.4603 0.128 Uiso 1 1 calc R . .
H51B H -0.5401 0.2613 0.4618 0.128 Uiso 1 1 calc R . .
N1 N 0.1789(3) 0.0638(2) 0.21108(19) 0.0463(8) Uani 1 1 d . . .
N2 N 0.3818(3) -0.0183(2) 0.14638(18) 0.0416(7) Uani 1 1 d . . .
N3 N 0.5684(3) 0.0980(2) 0.11334(18) 0.0424(7) Uani 1 1 d . . .
O1 O 0.3148(3) 0.22176(17) 0.15306(16) 0.0484(6) Uani 1 1 d . . .
O2 O 0.1992(3) 0.1983(2) 0.02587(17) 0.0661(8) Uani 1 1 d . . .
O3 O 0.0036(3) 0.44837(19) 0.27855(17) 0.0601(8) Uani 1 1 d . . .
O4 O 0.3592(3) 0.5453(2) 0.4220(2) 0.0738(9) Uani 1 1 d . . .
O5 O 0.7346(4) 0.8195(3) 0.2747(3) 0.1091(14) Uani 1 1 d . . .
O7 O -0.0953(3) 0.27242(17) 0.49055(18) 0.0571(7) Uani 1 1 d . . .
O8 O -0.5052(3) 0.13559(18) 0.28894(16) 0.0506(7) Uani 1 1 d . . .
O9 O -0.4821(4) -0.0012(2) 0.3163(2) 0.0879(11) Uani 1 1 d . . .
O10 O -0.6253(5) 0.2903(3) 0.3482(2) 0.1069(14) Uani 1 1 d . . .
H10 H -0.5646 0.2573 0.3303 0.160 Uiso 1 1 calc R . .
O6 O 0.5303(4) 0.8373(2) 0.3438(3) 0.0871(11) Uani 1 1 d . . .
H6 H 0.548(7) 0.897(5) 0.334(4) 0.131 Uiso 1 1 d . . .
O1W O 0.0775(4) 0.2389(4) -0.1448(3) 0.1230(16) Uani 1 1 d D . .
H1A H 0.130(7) 0.238(6) -0.0925(17) 0.184 Uiso 1 1 d D . .
H1B H 0.147(6) 0.226(6) -0.181(3) 0.184 Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cu1 N2 1.928(3) . ?
Cu1 O1 1.935(3) . ?
Cu1 N1 2.008(3) . ?
Cu1 N3 2.020(3) . ?
Cu1 O8 2.141(2) 1_655 ?
C1 N1 1.322(5) . ?
C1 C2 1.368(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.341(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.339(5) . ?
C5 C6 1.476(5) . ?
C6 N2 1.326(5) . ?
C6 C7 1.370(5) . ?
C7 C8 1.393(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.380(5) . ?
C8 C16 1.477(6) . ?
C9 C10 1.371(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.332(4) . ?
C10 C11 1.476(5) . ?
C11 N3 1.345(4) . ?
C11 C12 1.376(5) . ?
C12 C13 1.370(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.360(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(5) . ?
C14 H14 0.9300 . ?
C15 N3 1.326(5) . ?
C15 H15 0.9300 . ?
C16 C21 1.360(6) . ?
C16 C17 1.361(6) . ?
C17 C18 1.369(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.342(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.362(8) . ?
C19 C22 1.505(7) . ?
C20 C21 1.381(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O2 1.225(4) . ?
C23 O1 1.267(4) . ?
C23 C24 1.501(5) . ?
C24 C25 1.375(5) . ?
C24 C29 1.386(5) . ?
C25 C26 1.355(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.363(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(6) . ?
C27 H27 0.9300 . ?
C28 O3 1.366(4) . ?
C28 C29 1.378(5) . ?
C29 H29 0.9300 . ?
C30 O3 1.413(5) . ?
C30 C31 1.509(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C41 1.380(5) . ?
C31 C32 1.385(5) . ?
C32 C41 1.399(5) 2_566 ?
C32 C33 1.494(5) . ?
C33 O4 1.392(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.352(6) . ?
C34 C39 1.359(6) . ?
C34 O4 1.376(5) . ?
C35 C36 1.378(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.358(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.358(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.386(6) . ?
C38 C40 1.480(7) . ?
C39 H39 0.9300 . ?
C40 O5 1.209(6) . ?
C40 O6 1.307(6) . ?
C41 C32 1.399(5) 2_566 ?
C41 C42 1.509(5) . ?
C42 O7 1.410(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 O7 1.363(4) . ?
C43 C48 1.367(5) . ?
C43 C44 1.368(6) . ?
C44 C45 1.376(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.364(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.374(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.383(5) . ?
C47 C49 1.498(5) . ?
C48 H48 0.9300 . ?
C49 O9 1.227(5) . ?
C49 O8 1.244(5) . ?
C50 C51 1.485(9) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 O10 1.405(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
O8 Cu1 2.141(2) 1_455 ?
O10 H10 0.8200 . ?
O6 H6 0.96(7) . ?
O1W H1A 0.914(10) . ?
O1W H1B 0.911(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 O1 157.41(11) . . ?
N2 Cu1 N1 79.72(12) . . ?
O1 Cu1 N1 94.91(12) . . ?
N2 Cu1 N3 79.44(12) . . ?
O1 Cu1 N3 103.21(12) . . ?
N1 Cu1 N3 158.94(13) . . ?
N2 Cu1 O8 111.52(11) . 1_655 ?
O1 Cu1 O8 90.94(11) . 1_655 ?
N1 Cu1 O8 99.03(11) . 1_655 ?
N3 Cu1 O8 91.39(11) . 1_655 ?
N1 C1 C2 121.7(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 121.4(4) . . ?
N1 C5 C6 114.0(3) . . ?
C4 C5 C6 124.6(4) . . ?
N2 C6 C7 120.5(3) . . ?
N2 C6 C5 112.3(3) . . ?
C7 C6 C5 127.2(3) . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 117.6(4) . . ?
C9 C8 C16 121.6(3) . . ?
C7 C8 C16 120.7(4) . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
N2 C10 C9 120.7(3) . . ?
N2 C10 C11 112.1(3) . . ?
C9 C10 C11 127.2(3) . . ?
N3 C11 C12 121.0(3) . . ?
N3 C11 C10 113.9(3) . . ?
C12 C11 C10 125.0(3) . . ?
C13 C12 C11 118.7(4) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.0(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 121.5(4) . . ?
N3 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C21 C16 C17 116.2(4) . . ?
C21 C16 C8 121.3(4) . . ?
C17 C16 C8 122.4(4) . . ?
C16 C17 C18 122.1(5) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C18 C17 122.1(5) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 116.1(5) . . ?
C18 C19 C22 122.1(5) . . ?
C20 C19 C22 121.8(5) . . ?
C19 C20 C21 122.2(5) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C16 C21 C20 121.0(5) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 O1 124.7(4) . . ?
O2 C23 C24 119.7(3) . . ?
O1 C23 C24 115.5(3) . . ?
C25 C24 C29 119.4(3) . . ?
C25 C24 C23 121.4(3) . . ?
C29 C24 C23 119.1(3) . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 121.1(4) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
O3 C28 C29 124.6(3) . . ?
O3 C28 C27 115.2(3) . . ?
C29 C28 C27 120.2(4) . . ?
C28 C29 C24 119.5(3) . . ?
C28 C29 H29 120.2 . . ?
C24 C29 H29 120.2 . . ?
O3 C30 C31 107.4(3) . . ?
O3 C30 H30A 110.2 . . ?
C31 C30 H30A 110.2 . . ?
O3 C30 H30B 110.2 . . ?
C31 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C41 C31 C32 120.0 . . ?
C41 C31 C30 120.9(3) . . ?
C32 C31 C30 119.1(3) . . ?
C31 C32 C41 119.7(3) . 2_566 ?
C31 C32 C33 120.4(3) . . ?
C41 C32 C33 119.9(3) 2_566 . ?
O4 C33 C32 108.5(4) . . ?
O4 C33 H33A 110.0 . . ?
C32 C33 H33A 110.0 . . ?
O4 C33 H33B 110.0 . . ?
C32 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C35 C34 C39 120.7(4) . . ?
C35 C34 O4 115.4(4) . . ?
C39 C34 O4 123.8(4) . . ?
C34 C35 C36 119.1(5) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C37 C36 C35 121.2(5) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 119.3(5) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 C40 119.6(5) . . ?
C39 C38 C40 120.4(4) . . ?
C34 C39 C38 119.7(4) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
O5 C40 O6 124.9(5) . . ?
O5 C40 C38 122.4(5) . . ?
O6 C40 C38 112.7(4) . . ?
C31 C41 C32 120.2(3) . 2_566 ?
C31 C41 C42 121.4(3) . . ?
C32 C41 C42 118.2(3) 2_566 . ?
O7 C42 C41 108.2(3) . . ?
O7 C42 H42A 110.1 . . ?
C41 C42 H42A 110.1 . . ?
O7 C42 H42B 110.1 . . ?
C41 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
O7 C43 C48 124.6(4) . . ?
O7 C43 C44 115.2(3) . . ?
C48 C43 C44 120.2(4) . . ?
C43 C44 C45 119.3(4) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C46 C45 C44 121.1(5) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 119.4(4) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C46 C47 C48 119.7(3) . . ?
C46 C47 C49 120.6(4) . . ?
C48 C47 C49 119.5(4) . . ?
C43 C48 C47 120.2(4) . . ?
C43 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
O9 C49 O8 123.5(4) . . ?
O9 C49 C47 118.4(4) . . ?
O8 C49 C47 118.1(3) . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O10 C51 C50 113.7(5) . . ?
O10 C51 H51A 108.8 . . ?
C50 C51 H51A 108.8 . . ?
O10 C51 H51B 108.8 . . ?
C50 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C1 N1 C5 119.0(3) . . ?
C1 N1 Cu1 126.2(3) . . ?
C5 N1 Cu1 114.7(2) . . ?
C6 N2 C10 121.2(3) . . ?
C6 N2 Cu1 119.1(2) . . ?
C10 N2 Cu1 119.5(3) . . ?
C15 N3 C11 119.8(3) . . ?
C15 N3 Cu1 125.3(3) . . ?
C11 N3 Cu1 114.7(2) . . ?
C23 O1 Cu1 118.8(2) . . ?
C28 O3 C30 118.6(3) . . ?
C34 O4 C33 116.4(3) . . ?
C43 O7 C42 117.1(3) . . ?
C49 O8 Cu1 117.1(2) . 1_455 ?
C51 O10 H10 109.5 . . ?
C40 O6 H6 111(4) . . ?
H1A O1W H1B 104.2(15) . . ?

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
N1 C1 C2 C3 0.1(7) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C4 C5 N1 -0.5(6) . . . . ?
C3 C4 C5 C6 179.4(4) . . . . ?
N1 C5 C6 N2 -0.4(5) . . . . ?
C4 C5 C6 N2 179.7(3) . . . . ?
N1 C5 C6 C7 177.3(4) . . . . ?
C4 C5 C6 C7 -2.7(6) . . . . ?
N2 C6 C7 C8 0.2(6) . . . . ?
C5 C6 C7 C8 -177.3(3) . . . . ?
C6 C7 C8 C9 -0.9(5) . . . . ?
C6 C7 C8 C16 176.2(3) . . . . ?
C7 C8 C9 C10 1.4(5) . . . . ?
C16 C8 C9 C10 -175.6(3) . . . . ?
C8 C9 C10 N2 -1.2(5) . . . . ?
C8 C9 C10 C11 177.8(3) . . . . ?
N2 C10 C11 N3 0.4(4) . . . . ?
C9 C10 C11 N3 -178.7(3) . . . . ?
N2 C10 C11 C12 179.7(3) . . . . ?
C9 C10 C11 C12 0.6(6) . . . . ?
N3 C11 C12 C13 0.6(6) . . . . ?
C10 C11 C12 C13 -178.6(3) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C12 C13 C14 C15 -1.0(6) . . . . ?
C13 C14 C15 N3 0.8(6) . . . . ?
C9 C8 C16 C21 -3.9(6) . . . . ?
C7 C8 C16 C21 179.1(4) . . . . ?
C9 C8 C16 C17 173.5(4) . . . . ?
C7 C8 C16 C17 -3.5(6) . . . . ?
C21 C16 C17 C18 3.7(8) . . . . ?
C8 C16 C17 C18 -173.7(4) . . . . ?
C16 C17 C18 C19 0.6(8) . . . . ?
C17 C18 C19 C20 -4.7(9) . . . . ?
C17 C18 C19 C22 175.1(5) . . . . ?
C18 C19 C20 C21 4.5(10) . . . . ?
C22 C19 C20 C21 -175.2(6) . . . . ?
C17 C16 C21 C20 -3.9(8) . . . . ?
C8 C16 C21 C20 173.7(5) . . . . ?
C19 C20 C21 C16 -0.2(10) . . . . ?
O2 C23 C24 C25 -11.7(6) . . . . ?
O1 C23 C24 C25 169.5(3) . . . . ?
O2 C23 C24 C29 164.5(4) . . . . ?
O1 C23 C24 C29 -14.3(5) . . . . ?
C29 C24 C25 C26 -1.1(6) . . . . ?
C23 C24 C25 C26 175.1(4) . . . . ?
C24 C25 C26 C27 0.4(8) . . . . ?
C25 C26 C27 C28 -0.6(8) . . . . ?
C26 C27 C28 O3 -178.6(4) . . . . ?
C26 C27 C28 C29 1.5(7) . . . . ?
O3 C28 C29 C24 178.0(4) . . . . ?
C27 C28 C29 C24 -2.2(6) . . . . ?
C25 C24 C29 C28 1.9(6) . . . . ?
C23 C24 C29 C28 -174.3(3) . . . . ?
O3 C30 C31 C41 92.8(5) . . . . ?
O3 C30 C31 C32 -89.0(4) . . . . ?
C41 C31 C32 C41 1.8(7) . . . 2_566 ?
C30 C31 C32 C41 -176.5(4) . . . 2_566 ?
C41 C31 C32 C33 -176.4(4) . . . . ?
C30 C31 C32 C33 5.3(6) . . . . ?
C31 C32 C33 O4 -82.3(5) . . . . ?
C41 C32 C33 O4 99.4(4) 2_566 . . . ?
C39 C34 C35 C36 0.7(8) . . . . ?
O4 C34 C35 C36 -177.5(5) . . . . ?
C34 C35 C36 C37 -0.1(10) . . . . ?
C35 C36 C37 C38 -0.2(10) . . . . ?
C36 C37 C38 C39 -0.2(9) . . . . ?
C36 C37 C38 C40 179.8(6) . . . . ?
C35 C34 C39 C38 -1.1(7) . . . . ?
O4 C34 C39 C38 177.0(4) . . . . ?
C37 C38 C39 C34 0.8(7) . . . . ?
C40 C38 C39 C34 -179.1(4) . . . . ?
C37 C38 C40 O5 8.4(8) . . . . ?
C39 C38 C40 O5 -171.7(5) . . . . ?
C37 C38 C40 O6 -170.9(5) . . . . ?
C39 C38 C40 O6 9.1(6) . . . . ?
C32 C31 C41 C32 -1.8(7) . . . 2_566 ?
C30 C31 C41 C32 176.4(4) . . . 2_566 ?
C32 C31 C41 C42 174.8(4) . . . . ?
C30 C31 C41 C42 -6.9(6) . . . . ?
C31 C41 C42 O7 105.3(4) . . . . ?
C32 C41 C42 O7 -78.0(4) 2_566 . . . ?
O7 C43 C44 C45 -179.0(5) . . . . ?
C48 C43 C44 C45 -1.1(8) . . . . ?
C43 C44 C45 C46 2.2(10) . . . . ?
C44 C45 C46 C47 -1.8(9) . . . . ?
C45 C46 C47 C48 0.5(7) . . . . ?
C45 C46 C47 C49 176.2(5) . . . . ?
O7 C43 C48 C47 177.5(3) . . . . ?
C44 C43 C48 C47 -0.2(6) . . . . ?
C46 C47 C48 C43 0.5(6) . . . . ?
C49 C47 C48 C43 -175.2(3) . . . . ?
C46 C47 C49 O9 -13.0(6) . . . . ?
C48 C47 C49 O9 162.7(4) . . . . ?
C46 C47 C49 O8 169.7(4) . . . . ?
C48 C47 C49 O8 -14.6(5) . . . . ?
C2 C1 N1 C5 -0.5(6) . . . . ?
C2 C1 N1 Cu1 -176.8(3) . . . . ?
C4 C5 N1 C1 0.7(6) . . . . ?
C6 C5 N1 C1 -179.3(3) . . . . ?
C4 C5 N1 Cu1 177.4(3) . . . . ?
C6 C5 N1 Cu1 -2.5(4) . . . . ?
N2 Cu1 N1 C1 179.8(3) . . . . ?
O1 Cu1 N1 C1 -22.4(3) . . . . ?
N3 Cu1 N1 C1 -171.9(3) . . . . ?
O8 Cu1 N1 C1 69.4(3) 1_655 . . . ?
N2 Cu1 N1 C5 3.3(3) . . . . ?
O1 Cu1 N1 C5 161.1(3) . . . . ?
N3 Cu1 N1 C5 11.6(5) . . . . ?
O8 Cu1 N1 C5 -107.1(3) 1_655 . . . ?
C7 C6 N2 C10 0.1(5) . . . . ?
C5 C6 N2 C10 178.0(3) . . . . ?
C7 C6 N2 Cu1 -174.5(3) . . . . ?
C5 C6 N2 Cu1 3.3(4) . . . . ?
C9 C10 N2 C6 0.4(5) . . . . ?
C11 C10 N2 C6 -178.7(3) . . . . ?
C9 C10 N2 Cu1 175.0(3) . . . . ?
C11 C10 N2 Cu1 -4.1(4) . . . . ?
O1 Cu1 N2 C6 -81.6(4) . . . . ?
N1 Cu1 N2 C6 -3.7(3) . . . . ?
N3 Cu1 N2 C6 179.3(3) . . . . ?
O8 Cu1 N2 C6 92.0(3) 1_655 . . . ?
O1 Cu1 N2 C10 103.6(3) . . . . ?
N1 Cu1 N2 C10 -178.4(3) . . . . ?
N3 Cu1 N2 C10 4.6(3) . . . . ?
O8 Cu1 N2 C10 -82.7(3) 1_655 . . . ?
C14 C15 N3 C11 0.2(6) . . . . ?
C14 C15 N3 Cu1 174.9(3) . . . . ?
C12 C11 N3 C15 -0.9(5) . . . . ?
C10 C11 N3 C15 178.4(3) . . . . ?
C12 C11 N3 Cu1 -176.1(3) . . . . ?
C10 C11 N3 Cu1 3.2(4) . . . . ?
N2 Cu1 N3 C15 -179.1(3) . . . . ?
O1 Cu1 N3 C15 23.8(3) . . . . ?
N1 Cu1 N3 C15 172.6(3) . . . . ?
O8 Cu1 N3 C15 -67.4(3) 1_655 . . . ?
N2 Cu1 N3 C11 -4.1(2) . . . . ?
O1 Cu1 N3 C11 -161.2(2) . . . . ?
N1 Cu1 N3 C11 -12.5(5) . . . . ?
O8 Cu1 N3 C11 107.5(2) 1_655 . . . ?
O2 C23 O1 Cu1 -28.3(5) . . . . ?
C24 C23 O1 Cu1 150.5(2) . . . . ?
N2 Cu1 O1 C23 3.3(4) . . . . ?
N1 Cu1 O1 C23 -71.6(3) . . . . ?
N3 Cu1 O1 C23 97.6(2) . . . . ?
O8 Cu1 O1 C23 -170.8(2) 1_655 . . . ?
C29 C28 O3 C30 -0.4(6) . . . . ?
C27 C28 O3 C30 179.8(4) . . . . ?
C31 C30 O3 C28 -174.5(3) . . . . ?
C35 C34 O4 C33 -148.2(4) . . . . ?
C39 C34 O4 C33 33.6(6) . . . . ?
C32 C33 O4 C34 -176.2(3) . . . . ?
C48 C43 O7 C42 11.8(5) . . . . ?
C44 C43 O7 C42 -170.4(4) . . . . ?
C41 C42 O7 C43 171.6(3) . . . . ?
O9 C49 O8 Cu1 -9.0(5) . . . 1_455 ?
C47 C49 O8 Cu1 168.2(2) . . . 1_455 ?

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
O10 H10 O8 0.82 2.09 2.839(4) 151.5 .
O1W H1A O2 0.914(10) 2.03(3) 2.898(6) 159(8) .
O6 H6 O9 0.96(7) 1.62(7) 2.548(5) 161(6) 1_665
O1W H1B O5 0.911(10) 2.029(19) 2.924(6) 167(7) 2_665

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.061

#=========================END
