# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1042872'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;
_audit_creation_date             2015-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H21 Fe2 N5 O9, 0.5(H4O2)'
_chemical_formula_sum            'C33 H23 Fe2 N5 O10'
_chemical_formula_weight         761.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6476(6)
_cell_length_b                   10.2117(7)
_cell_length_c                   16.4488(11)
_cell_angle_alpha                107.3660(10)
_cell_angle_beta                 95.2210(10)
_cell_angle_gamma                99.9140(10)
_cell_volume                     1505.97(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5458
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.760
_shelx_estimated_absorpt_T_min   0.653
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0355 before and 0.0272 after correction.
The Ratio of minimum to maximum transmission is 0.9382.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7723
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.120
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4718
_reflns_number_total             5270
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         5270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+1.2718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0959
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O2W(0.5) O2WA(0.5)
3.a Riding coordinates:
 O1W(H1WA,H1WB)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12), C16(H16), C18(H18),
 C20(H20), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8732(2) 0.7596(2) 0.74848(15) 0.0233(5) Uani 1 1 d . . . . .
C2 C 0.9899(2) 0.6789(2) 0.73849(14) 0.0210(5) Uani 1 1 d . . . . .
C3 C 1.1294(2) 0.7507(2) 0.77022(15) 0.0213(5) Uani 1 1 d . . . . .
H3 H 1.1499 0.8481 0.7924 0.026 Uiso 1 1 calc R . . . .
C4 C 1.2385(2) 0.6779(2) 0.76910(15) 0.0209(5) Uani 1 1 d . . . . .
C5 C 1.3898(2) 0.7546(3) 0.80114(16) 0.0255(5) Uani 1 1 d . . . . .
C6 C 1.2065(2) 0.5314(2) 0.73713(15) 0.0227(5) Uani 1 1 d . . . . .
H6 H 1.2795 0.4825 0.7367 0.027 Uiso 1 1 calc R . . . .
C7 C 1.0668(2) 0.4576(2) 0.70591(15) 0.0222(5) Uani 1 1 d . . . . .
C8 C 0.9587(2) 0.5326(2) 0.70597(15) 0.0231(5) Uani 1 1 d . . . . .
H8 H 0.8653 0.4847 0.6842 0.028 Uiso 1 1 calc R . . . .
C9 C 1.0327(2) 0.3013(2) 0.67452(15) 0.0219(5) Uani 1 1 d . . . . .
C10 C 1.1125(3) 0.2241(3) 0.70879(16) 0.0266(5) Uani 1 1 d . . . . .
H10 H 1.1908 0.2688 0.7514 0.032 Uiso 1 1 calc R . . . .
C11 C 1.0734(3) 0.0797(3) 0.67831(17) 0.0306(6) Uani 1 1 d . . . . .
H11 H 1.1246 0.0256 0.7005 0.037 Uiso 1 1 calc R . . . .
C12 C 0.9575(3) 0.0164(3) 0.61462(17) 0.0293(5) Uani 1 1 d . . . . .
H12 H 0.9292 -0.0808 0.5938 0.035 Uiso 1 1 calc R . . . .
C13 C 0.8834(2) 0.0992(2) 0.58177(15) 0.0213(5) Uani 1 1 d . . . . .
C15 C 0.7612(2) 0.0374(2) 0.50972(15) 0.0216(5) Uani 1 1 d . . . . .
C16 C 0.6933(2) 0.1236(2) 0.47508(15) 0.0223(5) Uani 1 1 d . . . . .
H16 H 0.7241 0.2205 0.4975 0.027 Uiso 1 1 calc R . . . .
C17 C 0.5805(2) 0.0664(2) 0.40764(15) 0.0225(5) Uani 1 1 d . . . . .
C18 C 0.5334(3) -0.0789(2) 0.37419(15) 0.0244(5) Uani 1 1 d . . . . .
H18 H 0.4580 -0.1177 0.3290 0.029 Uiso 1 1 calc R . . . .
C19 C 0.5992(3) -0.1660(2) 0.40827(15) 0.0234(5) Uani 1 1 d . . . . .
C20 C 0.7121(2) -0.1073(2) 0.47579(15) 0.0237(5) Uani 1 1 d . . . . .
H20 H 0.7556 -0.1657 0.4987 0.028 Uiso 1 1 calc R . . . .
C21 C 0.5479(3) -0.3224(2) 0.37504(16) 0.0295(6) Uani 1 1 d . . . . .
C22 C 0.5064(2) 0.1573(2) 0.36893(15) 0.0228(5) Uani 1 1 d . . . . .
C23 C 0.8021(3) 0.7248(3) 0.91944(17) 0.0318(6) Uani 1 1 d . . . . .
H23 H 0.7893 0.6519 0.8677 0.038 Uiso 1 1 calc R . . . .
C24 C 0.7921(4) 0.9149(4) 1.0135(2) 0.0575(10) Uani 1 1 d . . . . .
H24 H 0.7704 1.0015 1.0397 0.069 Uiso 1 1 calc R . . . .
C25 C 0.8696(4) 0.8489(4) 1.0540(2) 0.0602(10) Uani 1 1 d . . . . .
H25 H 0.9103 0.8802 1.1117 0.072 Uiso 1 1 calc R . . . .
C26 C 0.9433(3) 0.6138(3) 0.99903(16) 0.0291(5) Uani 1 1 d . . . . .
C27 C 0.9119(3) 0.5487(3) 1.05951(17) 0.0339(6) Uani 1 1 d . . . . .
H27 H 0.8531 0.5817 1.0993 0.041 Uiso 1 1 calc R . . . .
C28 C 0.9691(3) 0.4335(3) 1.06011(17) 0.0350(6) Uani 1 1 d . . . . .
H28 H 0.9486 0.3882 1.1003 0.042 Uiso 1 1 calc R . . . .
C29 C 0.7185(3) 1.3015(3) 0.84436(17) 0.0316(6) Uani 1 1 d . . . . .
H29 H 0.7417 1.3772 0.8242 0.038 Uiso 1 1 calc R . . . .
C30 C 0.7613(3) 1.1793(3) 0.81895(17) 0.0303(6) Uani 1 1 d . . . . .
H30 H 0.8208 1.1562 0.7778 0.036 Uiso 1 1 calc R . . . .
C31 C 0.6273(3) 1.1646(3) 0.91457(17) 0.0316(6) Uani 1 1 d . . . . .
H31 H 0.5757 1.1312 0.9520 0.038 Uiso 1 1 calc R . . . .
C32 C 0.5648(3) 1.3978(2) 0.95364(17) 0.0279(5) Uani 1 1 d . . . . .
C33 C 0.5151(3) 1.4877(3) 0.91480(17) 0.0325(6) Uani 1 1 d . . . . .
H33 H 0.5250 1.4792 0.8578 0.039 Uiso 1 1 calc R . . . .
C34 C 0.5491(3) 1.4103(3) 1.03835(17) 0.0334(6) Uani 1 1 d . . . . .
H34 H 0.5822 1.3493 1.0637 0.040 Uiso 1 1 calc R . . . .
Fe1 Fe 0.66423(3) 0.87299(3) 0.81218(2) 0.02019(11) Uani 1 1 d . . . . .
Fe2 Fe 0.55310(4) 0.58221(3) 0.65468(2) 0.02509(11) Uani 1 1 d . . . . .
N1 N 0.7496(2) 0.8371(2) 0.92844(14) 0.0295(5) Uani 1 1 d . . . . .
N2 N 0.8764(2) 0.7259(2) 0.99262(14) 0.0316(5) Uani 1 1 d . . . . .
N3 N 0.6332(2) 1.2929(2) 0.90624(14) 0.0280(5) Uani 1 1 d . . . . .
N4 N 0.7035(2) 1.0932(2) 0.86316(14) 0.0279(5) Uani 1 1 d . . . . .
N5 N 0.9210(2) 0.24049(19) 0.61152(13) 0.0234(4) Uani 1 1 d . . . . .
O1 O 0.74473(16) 0.68887(18) 0.73344(11) 0.0277(4) Uani 1 1 d . . . . .
O2 O 0.89901(19) 0.88899(18) 0.77888(12) 0.0334(4) Uani 1 1 d . . . . .
O3 O 1.4183(2) 0.8766(2) 0.85031(16) 0.0496(6) Uani 1 1 d . . . . .
O4 O 1.48816(17) 0.68961(19) 0.77694(11) 0.0280(4) Uani 1 1 d . . . . .
O5 O 0.5425(2) 0.28962(17) 0.40167(11) 0.0308(4) Uani 1 1 d . . . . .
O6 O 0.4122(2) 0.09632(18) 0.30521(12) 0.0383(5) Uani 1 1 d . . . . .
O7 O 0.4448(3) -0.37878(19) 0.31596(14) 0.0504(6) Uani 1 1 d . . . . .
O8 O 0.6106(2) -0.39757(17) 0.40851(12) 0.0340(4) Uani 1 1 d . . . . .
O1W O 0.6706(2) 0.5108(3) 0.55258(14) 0.0574(6) Uani 1 1 d . . . . .
H1WA H 0.7228 0.5943 0.5598 0.069 Uiso 1 1 d R . . . .
H1WB H 0.6265 0.4358 0.5103 0.069 Uiso 1 1 d R . . . .
O2W O 0.8969(12) 0.6337(11) 0.5114(7) 0.136(3) Uiso 0.5 1 d . . P . .
O2WA O 0.9888(14) 0.6245(12) 0.5275(8) 0.153(4) Uiso 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.499(3) . ?
C1 O1 1.284(3) . ?
C1 O2 1.236(3) . ?
C2 C3 1.387(3) . ?
C2 C8 1.396(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(3) . ?
C4 C5 1.498(3) . ?
C4 C6 1.397(3) . ?
C5 O3 1.234(3) . ?
C5 O4 1.275(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(3) . ?
C7 C8 1.395(3) . ?
C7 C9 1.490(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(3) . ?
C9 N5 1.343(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(3) . ?
C13 C15 1.495(3) . ?
C13 N5 1.349(3) . ?
C15 C16 1.399(3) . ?
C15 C20 1.392(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(3) . ?
C17 C18 1.395(3) . ?
C17 C22 1.509(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(3) . ?
C19 C20 1.392(3) . ?
C19 C21 1.500(3) . ?
C20 H20 0.9300 . ?
C21 O7 1.248(3) . ?
C21 O8 1.269(3) . ?
C22 O5 1.267(3) . ?
C22 O6 1.247(3) . ?
C23 H23 0.9300 . ?
C23 N1 1.306(3) . ?
C23 N2 1.340(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.344(4) . ?
C24 N1 1.370(4) . ?
C25 H25 0.9300 . ?
C25 N2 1.373(4) . ?
C26 C27 1.380(4) . ?
C26 C28 1.380(4) 2_767 ?
C26 N2 1.432(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(4) . ?
C28 C26 1.380(4) 2_767 ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.341(4) . ?
C29 N3 1.378(3) . ?
C30 H30 0.9300 . ?
C30 N4 1.378(3) . ?
C31 H31 0.9300 . ?
C31 N3 1.349(3) . ?
C31 N4 1.311(3) . ?
C32 C33 1.389(4) . ?
C32 C34 1.385(4) . ?
C32 N3 1.425(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.375(4) 2_687 ?
C34 C33 1.375(4) 2_687 ?
C34 H34 0.9300 . ?
Fe1 N1 2.169(2) . ?
Fe1 N4 2.104(2) . ?
Fe1 O1 2.2468(17) . ?
Fe1 O2 2.3684(18) . ?
Fe1 O4 2.1922(17) 1_455 ?
Fe1 O6 2.1335(18) 2_666 ?
Fe2 O1 2.0763(16) . ?
Fe2 O4 2.1884(17) 1_455 ?
Fe2 O5 2.0991(17) 2_666 ?
Fe2 O7 2.2717(19) 2_656 ?
Fe2 O8 2.1531(18) 2_656 ?
Fe2 O1W 2.130(2) . ?
O4 Fe1 2.1922(17) 1_655 ?
O4 Fe2 2.1884(17) 1_655 ?
O5 Fe2 2.0990(17) 2_666 ?
O6 Fe1 2.1335(18) 2_666 ?
O7 Fe2 2.2717(19) 2_656 ?
O8 Fe2 2.1530(18) 2_656 ?
O1W H1WA 0.8812 . ?
O1W H1WB 0.8760 . ?
O2W O2WA 0.930(13) . ?

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 C1 C2 117.4(2) . . ?
O2 C1 C2 121.7(2) . . ?
O2 C1 O1 120.5(2) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 C8 119.9(2) . . ?
C8 C2 C1 120.9(2) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 120.8(2) . . ?
C3 C4 C6 119.5(2) . . ?
C6 C4 C5 119.7(2) . . ?
O3 C5 C4 120.8(2) . . ?
O3 C5 O4 121.1(2) . . ?
O4 C5 C4 118.1(2) . . ?
C4 C6 H6 119.6 . . ?
C7 C6 C4 120.9(2) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 118.9(2) . . ?
C6 C7 C9 120.7(2) . . ?
C8 C7 C9 120.4(2) . . ?
C2 C8 H8 119.8 . . ?
C7 C8 C2 120.5(2) . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C7 121.5(2) . . ?
N5 C9 C7 116.1(2) . . ?
N5 C9 C10 122.4(2) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(2) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.3(2) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C15 122.2(2) . . ?
N5 C13 C12 121.6(2) . . ?
N5 C13 C15 116.2(2) . . ?
C16 C15 C13 120.8(2) . . ?
C20 C15 C13 120.7(2) . . ?
C20 C15 C16 118.5(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 119.7(2) . . ?
C16 C17 C22 121.8(2) . . ?
C18 C17 C22 118.5(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 C21 121.0(2) . . ?
C20 C19 C21 119.3(2) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.2(2) . . ?
C19 C20 H20 119.4 . . ?
O7 C21 C19 121.2(2) . . ?
O7 C21 O8 119.9(2) . . ?
O8 C21 C19 118.8(2) . . ?
O5 C22 C17 119.3(2) . . ?
O6 C22 C17 117.1(2) . . ?
O6 C22 O5 123.5(2) . . ?
N1 C23 H23 123.6 . . ?
N1 C23 N2 112.9(2) . . ?
N2 C23 H23 123.6 . . ?
C25 C24 H24 124.6 . . ?
C25 C24 N1 110.8(3) . . ?
N1 C24 H24 124.6 . . ?
C24 C25 H25 127.1 . . ?
C24 C25 N2 105.8(3) . . ?
N2 C25 H25 127.1 . . ?
C27 C26 C28 121.1(2) . 2_767 ?
C27 C26 N2 120.1(2) . . ?
C28 C26 N2 118.7(2) 2_767 . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(3) . . ?
C28 C27 H27 120.5 . . ?
C26 C28 C27 119.8(2) 2_767 . ?
C26 C28 H28 120.1 2_767 . ?
C27 C28 H28 120.1 . . ?
C30 C29 H29 126.7 . . ?
C30 C29 N3 106.6(2) . . ?
N3 C29 H29 126.7 . . ?
C29 C30 H30 125.2 . . ?
C29 C30 N4 109.5(2) . . ?
N4 C30 H30 125.2 . . ?
N3 C31 H31 124.4 . . ?
N4 C31 H31 124.4 . . ?
N4 C31 N3 111.3(2) . . ?
C33 C32 N3 119.7(2) . . ?
C34 C32 C33 120.3(2) . . ?
C34 C32 N3 120.0(2) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.1(2) 2_687 . ?
C34 C33 H33 120.4 2_687 . ?
C32 C34 H34 119.7 . . ?
C33 C34 C32 120.6(2) 2_687 . ?
C33 C34 H34 119.7 2_687 . ?
N1 Fe1 O1 89.29(7) . . ?
N1 Fe1 O2 85.86(8) . . ?
N1 Fe1 O4 93.83(7) . 1_455 ?
N4 Fe1 N1 96.59(8) . . ?
N4 Fe1 O1 145.01(7) . . ?
N4 Fe1 O2 89.41(7) . . ?
N4 Fe1 O4 140.40(7) . 1_455 ?
N4 Fe1 O6 84.74(8) . 2_666 ?
O1 Fe1 O2 56.54(6) . . ?
O4 Fe1 O1 72.94(6) 1_455 . ?
O4 Fe1 O2 129.48(6) 1_455 . ?
O6 Fe1 N1 177.26(8) 2_666 . ?
O6 Fe1 O1 88.26(7) 2_666 . ?
O6 Fe1 O2 91.77(7) 2_666 . ?
O6 Fe1 O4 86.61(7) 2_666 1_455 ?
O1 Fe2 O4 76.41(6) . 1_455 ?
O1 Fe2 O5 112.43(7) . 2_666 ?
O1 Fe2 O7 94.62(7) . 2_656 ?
O1 Fe2 O8 153.36(7) . 2_656 ?
O1 Fe2 O1W 88.42(8) . . ?
O4 Fe2 O7 95.02(8) 1_455 2_656 ?
O5 Fe2 O4 88.78(7) 2_666 1_455 ?
O5 Fe2 O7 152.78(7) 2_666 2_656 ?
O5 Fe2 O8 94.16(7) 2_666 2_656 ?
O5 Fe2 O1W 95.20(9) 2_666 . ?
O8 Fe2 O4 106.92(7) 2_656 1_455 ?
O8 Fe2 O7 58.94(7) 2_656 2_656 ?
O1W Fe2 O4 164.69(8) . 1_455 ?
O1W Fe2 O7 88.20(10) . 2_656 ?
O1W Fe2 O8 87.57(9) . 2_656 ?
C23 N1 C24 104.3(2) . . ?
C23 N1 Fe1 117.54(17) . . ?
C24 N1 Fe1 136.62(19) . . ?
C23 N2 C25 106.2(2) . . ?
C23 N2 C26 123.2(2) . . ?
C25 N2 C26 130.6(2) . . ?
C29 N3 C32 127.6(2) . . ?
C31 N3 C29 106.6(2) . . ?
C31 N3 C32 125.7(2) . . ?
C30 N4 Fe1 122.46(16) . . ?
C31 N4 C30 106.0(2) . . ?
C31 N4 Fe1 125.07(18) . . ?
C9 N5 C13 118.6(2) . . ?
C1 O1 Fe1 92.69(14) . . ?
C1 O1 Fe2 153.65(16) . . ?
Fe2 O1 Fe1 96.93(6) . . ?
C1 O2 Fe1 88.36(14) . . ?
C5 O4 Fe1 97.72(15) . 1_655 ?
C5 O4 Fe2 137.00(16) . 1_655 ?
Fe2 O4 Fe1 95.32(6) 1_655 1_655 ?
C22 O5 Fe2 119.81(15) . 2_666 ?
C22 O6 Fe1 138.02(16) . 2_666 ?
C21 O7 Fe2 87.57(15) . 2_656 ?
C21 O8 Fe2 92.42(15) . 2_656 ?
Fe2 O1W H1WA 95.0 . . ?
Fe2 O1W H1WB 115.8 . . ?
H1WA O1W H1WB 138.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1042873'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H21 Cu N5 O10'
_chemical_formula_weight         711.09

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'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   7.6476(5)
_cell_length_b                   12.1053(7)
_cell_length_c                   16.8248(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.488(2)
_cell_angle_gamma                90.00
_cell_volume                     1540.52(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             726
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9124
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26415
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2703
_reflns_number_gt                2059
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0740P)²+1.7249P] 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         2703
_refine_ls_number_parameters     233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1531
_refine_ls_wR_factor_gt          0.1411
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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
C1 C 0.8305(6) 0.8669(4) -0.0004(3) 0.0393(11) Uani 1 1 d . . .
H1 H 0.7908 0.8345 -0.0499 0.047 Uiso 1 1 calc R . .
C2 C 0.9844(6) 0.8436(4) 0.0467(3) 0.0423(11) Uani 1 1 d . . .
H2 H 1.0696 0.7933 0.0357 0.051 Uiso 1 1 calc R . .
C3 C 0.8418(6) 0.9686(3) 0.1045(3) 0.0360(11) Uani 1 1 d . . .
H3 H 0.8131 1.0198 0.1417 0.043 Uiso 1 1 calc R . .
C4 C 1.1248(5) 0.9077(4) 0.1830(3) 0.0389(11) Uani 1 1 d . . .
C5 C 1.1866(6) 0.8089(4) 0.2163(3) 0.0403(11) Uani 1 1 d . . .
H5 H 1.1431 0.7425 0.1936 0.048 Uiso 1 1 calc R . .
C6 C 1.1863(8) 1.0057(4) 0.2159(4) 0.0682(18) Uani 1 1 d . . .
H6 H 1.1434 1.0721 0.1929 0.082 Uiso 1 1 calc R . .
C7 C 0.4043(5) 0.7952(3) -0.0443(3) 0.0346(10) Uani 1 1 d . . .
C8 C 0.3464(5) 0.6765(3) -0.0405(2) 0.0316(10) Uani 1 1 d . . .
C9 C 0.3160(5) 0.6312(3) 0.0314(2) 0.0335(10) Uani 1 1 d . . .
H9 H 0.3311 0.6740 0.0778 0.040 Uiso 1 1 calc R . .
C10 C 0.2628(6) 0.5218(3) 0.0346(3) 0.0343(10) Uani 1 1 d . . .
C11 C 0.2443(6) 0.4572(4) -0.0344(3) 0.0366(11) Uani 1 1 d . . .
H11 H 0.2093 0.3839 -0.0321 0.044 Uiso 1 1 calc R . .
C12 C 0.2776(5) 0.5012(3) -0.1066(2) 0.0308(9) Uani 1 1 d . . .
C13 C 0.3285(5) 0.6117(3) -0.1092(2) 0.0333(10) Uani 1 1 d . . .
H13 H 0.3507 0.6422 -0.1574 0.040 Uiso 1 1 calc R . .
C14 C 0.2329(7) 0.4733(4) 0.1121(3) 0.0446(12) Uani 1 1 d . . .
C15 C 0.2500 0.2613(5) -0.2500 0.0485(18) Uani 1 2 d S . .
H15 H 0.2500 0.1844 -0.2500 0.058 Uiso 1 2 calc SR . .
C16 C 0.2700(6) 0.3174(4) -0.1785(3) 0.0411(11) Uani 1 1 d . . .
H16 H 0.2864 0.2797 -0.1298 0.049 Uiso 1 1 calc R . .
C17 C 0.2652(5) 0.4324(3) -0.1806(2) 0.0320(10) Uani 1 1 d . . .
Cu1 Cu 0.5000 1.0000 0.0000 0.0281(3) Uani 1 2 d S . .
N1 N 0.2500 0.4881(4) -0.2500 0.0330(11) Uani 1 2 d S . .
N2 N 0.7421(4) 0.9459(3) 0.0360(2) 0.0325(8) Uani 1 1 d . . .
N3 N 0.9907(4) 0.9080(3) 0.1137(2) 0.0354(9) Uani 1 1 d . . .
O1 O 0.1882(7) 0.3742(3) 0.1126(3) 0.0940(16) Uani 1 1 d . . .
H1A H 0.2194 0.3482 0.1575 0.141 Uiso 1 1 calc R . .
O2 O 0.2526(7) 0.5331(4) 0.1728(2) 0.0863(15) Uani 1 1 d . . .
O3 O 0.4123(4) 0.8503(2) 0.02020(18) 0.0387(8) Uani 1 1 d . . .
O4 O 0.4411(5) 0.8350(3) -0.10787(19) 0.0527(9) Uani 1 1 d . . .
O1W O 0.8196(13) 1.1515(9) 0.2397(6) 0.110(4) Uani 0.50 1 d P . .
O1WA O 1.1287(17) 1.2716(8) 0.2360(6) 0.124(5) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.348(6) . ?
C1 N2 1.368(5) . ?
C1 H1 0.9300 . ?
C2 N3 1.366(6) . ?
C2 H2 0.9300 . ?
C3 N2 1.313(5) . ?
C3 N3 1.344(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.363(6) . ?
C4 C5 1.375(6) . ?
C4 N3 1.435(5) . ?
C5 C5 1.378(8) 2_755 ?
C5 H5 0.9300 . ?
C6 C6 1.392(10) 2_755 ?
C6 H6 0.9300 . ?
C7 O4 1.243(5) . ?
C7 O3 1.267(5) . ?
C7 C8 1.507(6) . ?
C8 C9 1.378(6) . ?
C8 C13 1.387(6) . ?
C9 C10 1.388(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(6) . ?
C10 C14 1.477(6) . ?
C11 C12 1.383(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(6) . ?
C12 C17 1.489(6) . ?
C13 H13 0.9300 . ?
C14 O2 1.242(6) . ?
C14 O1 1.248(6) . ?
C15 C16 1.370(5) . ?
C15 C16 1.370(5) 2_554 ?
C15 H15 0.9300 . ?
C16 C17 1.392(6) . ?
C16 H16 0.9300 . ?
C17 N1 1.338(5) . ?
Cu1 N2 1.973(3) 3_675 ?
Cu1 N2 1.973(3) . ?
Cu1 O3 1.979(3) . ?
Cu1 O3 1.979(3) 3_675 ?
N1 C17 1.338(5) 2_554 ?
O1 H1A 0.8200 . ?
O1W O1W 1.168(19) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N2 109.2(4) . . ?
C2 C1 H1 125.4 . . ?
N2 C1 H1 125.4 . . ?
C1 C2 N3 106.7(4) . . ?
C1 C2 H2 126.7 . . ?
N3 C2 H2 126.7 . . ?
N2 C3 N3 111.0(4) . . ?
N2 C3 H3 124.5 . . ?
N3 C3 H3 124.5 . . ?
C6 C4 C5 120.9(4) . . ?
C6 C4 N3 119.4(4) . . ?
C5 C4 N3 119.7(4) . . ?
C4 C5 C5 119.5(2) . 2_755 ?
C4 C5 H5 120.2 . . ?
C5 C5 H5 120.2 2_755 . ?
C4 C6 C6 119.5(3) . 2_755 ?
C4 C6 H6 120.2 . . ?
C6 C6 H6 120.2 2_755 . ?
O4 C7 O3 123.0(4) . . ?
O4 C7 C8 120.8(4) . . ?
O3 C7 C8 116.3(4) . . ?
C9 C8 C13 119.8(4) . . ?
C9 C8 C7 120.3(4) . . ?
C13 C8 C7 119.8(4) . . ?
C8 C9 C10 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 C14 119.9(4) . . ?
C11 C10 C14 120.2(4) . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 C17 121.4(4) . . ?
C13 C12 C17 119.6(4) . . ?
C8 C13 C12 120.7(4) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
O2 C14 O1 123.6(5) . . ?
O2 C14 C10 118.5(4) . . ?
O1 C14 C10 117.8(4) . . ?
C16 C15 C16 120.5(6) . 2_554 ?
C16 C15 H15 119.8 . . ?
C16 C15 H15 119.8 2_554 . ?
C15 C16 C17 118.3(4) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
N1 C17 C16 121.6(4) . . ?
N1 C17 C12 115.8(4) . . ?
C16 C17 C12 122.7(4) . . ?
N2 Cu1 N2 180 3_675 . ?
N2 Cu1 O3 91.72(13) 3_675 . ?
N2 Cu1 O3 88.28(13) . . ?
N2 Cu1 O3 88.28(13) 3_675 3_675 ?
N2 Cu1 O3 91.72(13) . 3_675 ?
O3 Cu1 O3 180 . 3_675 ?
C17 N1 C17 119.5(5) 2_554 . ?
C3 N2 C1 106.1(3) . . ?
C3 N2 Cu1 126.7(3) . . ?
C1 N2 Cu1 126.7(3) . . ?
C3 N3 C2 106.9(3) . . ?
C3 N3 C4 125.9(4) . . ?
C2 N3 C4 127.1(4) . . ?
C14 O1 H1A 109.5 . . ?
C7 O3 Cu1 108.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1042874'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;
_audit_creation_date             2015-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C360 H256 Co12 N72 O72), 6(H2O)'
_chemical_formula_sum            'C90 H76 Co3 N18 O24'
_chemical_formula_weight         1970.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   24.5299(12)
_cell_length_b                   12.3443(6)
_cell_length_c                   31.5597(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.3370(10)
_cell_angle_gamma                90
_cell_volume                     9401.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7386
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0552 before and 0.0417 after correction.
The Ratio of minimum to maximum transmission is 0.8979.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    ?
_exptl_crystal_description       none
_exptl_crystal_F_000             4012
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            23522
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.312
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6735
_reflns_number_total             8291
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         8291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1074P)²+17.2643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1804
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O3W(0.5) O3WA(0.5) O4W(0.4) O4WA(0.4) O4WB(0.2)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C11(H11), C15(H15), C18(H18),
 C20(H20), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45)
3.b Idealised tetrahedral OH refined as rotating group:
 O7(H7A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.23915(16) 0.7838(3) 0.41013(11) 0.0315(8) Uani 1 1 d . . . . .
C2 C 0.19380(17) 0.8519(4) 0.40631(13) 0.0429(10) Uani 1 1 d . . . . .
H2 H 0.1656 0.8484 0.3824 0.051 Uiso 1 1 calc R . . . .
C3 C 0.1914(2) 0.9259(4) 0.43915(15) 0.0573(13) Uani 1 1 d . . . . .
H3 H 0.1613 0.9725 0.4375 0.069 Uiso 1 1 calc R . . . .
C4 C 0.23356(19) 0.9299(4) 0.47394(14) 0.0524(12) Uani 1 1 d . . . . .
H4 H 0.2324 0.9793 0.4960 0.063 Uiso 1 1 calc R . . . .
C5 C 0.27819(16) 0.8594(3) 0.47603(12) 0.0357(9) Uani 1 1 d . . . . .
C6 C 0.32588(16) 0.8573(3) 0.51232(12) 0.0343(9) Uani 1 1 d . . . . .
C7 C 0.33109(17) 0.9293(3) 0.54691(13) 0.0412(10) Uani 1 1 d . . . . .
H7 H 0.3042 0.9821 0.5474 0.049 Uiso 1 1 calc R . . . .
C8 C 0.3757(2) 0.9230(4) 0.58046(14) 0.0496(12) Uani 1 1 d . . . . .
C9 C 0.41656(18) 0.8447(3) 0.58001(14) 0.0453(11) Uani 1 1 d . . . . .
H9 H 0.4461 0.8395 0.6030 0.054 Uiso 1 1 calc R . . . .
C10 C 0.41319(16) 0.7749(3) 0.54547(12) 0.0343(9) Uani 1 1 d . . . . .
C11 C 0.36777(16) 0.7805(3) 0.51234(12) 0.0350(9) Uani 1 1 d . . . . .
H11 H 0.3651 0.7319 0.4895 0.042 Uiso 1 1 calc R . . . .
C12 C 0.45781(15) 0.6914(3) 0.54443(12) 0.0332(8) Uani 1 1 d . . . . .
C13 C 0.3774(3) 0.9987(5) 0.61722(17) 0.077(2) Uani 1 1 d . . . . .
C14 C 0.24555(15) 0.7024(3) 0.37684(11) 0.0303(8) Uani 1 1 d . . . . .
C15 C 0.22007(16) 0.7165(3) 0.33402(12) 0.0337(9) Uani 1 1 d . . . . .
H15 H 0.1990 0.7784 0.3262 0.040 Uiso 1 1 calc R . . . .
C16 C 0.22547(15) 0.6404(3) 0.30290(11) 0.0316(8) Uani 1 1 d . . . . .
C17 C 0.20010(15) 0.6618(3) 0.25699(11) 0.0329(9) Uani 1 1 d . . . . .
C18 C 0.25799(15) 0.5481(3) 0.31428(11) 0.0303(8) Uani 1 1 d . . . . .
H18 H 0.2614 0.4963 0.2935 0.036 Uiso 1 1 calc R . . . .
C19 C 0.28511(14) 0.5336(3) 0.35651(11) 0.0268(7) Uani 1 1 d . . . . .
C20 C 0.27858(15) 0.6113(3) 0.38749(11) 0.0295(8) Uani 1 1 d . . . . .
H20 H 0.2967 0.6018 0.4158 0.035 Uiso 1 1 calc R . . . .
C21 C 0.32174(13) 0.4360(3) 0.36838(11) 0.0257(7) Uani 1 1 d . . . . .
C22 C 0.21574(14) 0.0943(3) 0.31676(12) 0.0331(8) Uani 1 1 d . . . . .
H22 H 0.2303 0.0296 0.3086 0.040 Uiso 1 1 calc R . . . .
C23 C 0.20767(16) 0.2590(3) 0.33506(14) 0.0382(9) Uani 1 1 d . . . . .
H23 H 0.2162 0.3310 0.3420 0.046 Uiso 1 1 calc R . . . .
C24 C 0.15771(17) 0.2137(3) 0.33349(15) 0.0427(10) Uani 1 1 d . . . . .
H24 H 0.1259 0.2474 0.3393 0.051 Uiso 1 1 calc R . . . .
C25 C 0.12107(14) 0.0261(3) 0.31897(12) 0.0327(8) Uani 1 1 d . . . . .
C26 C 0.08345(16) 0.0335(4) 0.34687(14) 0.0439(10) Uani 1 1 d . . . . .
H26 H 0.0856 0.0906 0.3663 0.053 Uiso 1 1 calc R . . . .
C27 C 0.11892(14) -0.0595(3) 0.29081(12) 0.0350(9) Uani 1 1 d . . . . .
H27 H 0.1448 -0.0651 0.2727 0.042 Uiso 1 1 calc R . . . .
C28 C 0.40224(15) 0.1227(3) 0.40541(11) 0.0335(8) Uani 1 1 d . . . . .
H28 H 0.4243 0.1845 0.4084 0.040 Uiso 1 1 calc R . . . .
C29 C 0.3385(2) 0.0086(4) 0.38217(18) 0.0700(18) Uani 1 1 d . . . . .
H29 H 0.3074 -0.0233 0.3657 0.084 Uiso 1 1 calc R . . . .
C30 C 0.3717(2) -0.0386(4) 0.41602(17) 0.0693(17) Uani 1 1 d . . . . .
H30 H 0.3677 -0.1075 0.4270 0.083 Uiso 1 1 calc R . . . .
C31 C 0.45732(16) 0.0170(3) 0.46618(12) 0.0354(9) Uani 1 1 d . . . . .
C32 C 0.4822(2) -0.0817(4) 0.47166(14) 0.0542(12) Uani 1 1 d . . . . .
H32 H 0.4702 -0.1376 0.4525 0.065 Uiso 1 1 calc R . . . .
C33 C 0.4745(2) 0.0991(4) 0.49429(14) 0.0512(12) Uani 1 1 d . . . . .
H33 H 0.4573 0.1664 0.4906 0.061 Uiso 1 1 calc R . . . .
C34 C 0.38878(15) 0.3800(3) 0.50148(12) 0.0358(9) Uani 1 1 d . . . . .
H34 H 0.3725 0.4146 0.4762 0.043 Uiso 1 1 calc R . . . .
C35 C 0.44698(16) 0.3295(4) 0.55643(13) 0.0398(9) Uani 1 1 d . . . . .
H35 H 0.4795 0.3233 0.5765 0.048 Uiso 1 1 calc R . . . .
C36 C 0.39969(17) 0.2756(4) 0.55840(13) 0.0420(10) Uani 1 1 d . . . . .
H36 H 0.3936 0.2264 0.5794 0.050 Uiso 1 1 calc R . . . .
C37 C 0.30497(15) 0.2775(3) 0.51101(13) 0.0353(9) Uani 1 1 d . . . . .
C38 C 0.28035(17) 0.2741(4) 0.46851(13) 0.0456(11) Uani 1 1 d . . . . .
H38 H 0.3008 0.2906 0.4472 0.055 Uiso 1 1 calc R . . . .
C39 C 0.27477(17) 0.2537(4) 0.54279(13) 0.0470(11) Uani 1 1 d . . . . .
H39 H 0.2915 0.2564 0.5716 0.056 Uiso 1 1 calc R . . . .
C40 C -0.05582(14) -0.1859(3) 0.32215(12) 0.0322(8) Uani 1 1 d . . . . .
H40 H -0.0677 -0.1191 0.3306 0.039 Uiso 1 1 calc R . . . .
C41 C -0.05382(17) -0.3521(4) 0.30464(15) 0.0444(10) Uani 1 1 d . . . . .
H41 H -0.0649 -0.4233 0.2987 0.053 Uiso 1 1 calc R . . . .
C42 C -0.00282(17) -0.3131(4) 0.30345(15) 0.0432(10) Uani 1 1 d . . . . .
H42 H 0.0270 -0.3512 0.2964 0.052 Uiso 1 1 calc R . . . .
C43 C 0.03930(14) -0.1289(3) 0.31670(12) 0.0335(9) Uani 1 1 d . . . . .
C44 C 0.07789(14) -0.1376(3) 0.28961(12) 0.0351(9) Uani 1 1 d . . . . .
H44 H 0.0763 -0.1957 0.2707 0.042 Uiso 1 1 calc R . . . .
C45 C 0.04269(16) -0.0445(4) 0.34558(14) 0.0434(10) Uani 1 1 d . . . . .
H45 H 0.0175 -0.0399 0.3643 0.052 Uiso 1 1 calc R . . . .
Co1 Co 0.32951(2) 0.21203(4) 0.32262(2) 0.02197(16) Uani 1 1 d . . . . .
Co2 Co 0.5000 0.5000 0.5000 0.02546(19) Uani 1 2 d S T P . .
N1 N 0.28040(13) 0.7882(2) 0.44448(9) 0.0308(7) Uani 1 1 d . . . . .
N2 N 0.24441(12) 0.1840(3) 0.32505(10) 0.0314(7) Uani 1 1 d . . . . .
N3 N 0.16288(12) 0.1074(3) 0.32157(10) 0.0332(7) Uani 1 1 d . . . . .
N4 N 0.35751(12) 0.1101(3) 0.37576(10) 0.0355(8) Uani 1 1 d . . . . .
N5 N 0.41210(13) 0.0351(3) 0.43082(10) 0.0381(8) Uani 1 1 d . . . . .
N7 N -0.00389(12) -0.2057(3) 0.31475(10) 0.0332(7) Uani 1 1 d . . . . .
N8 N 0.44050(12) 0.3950(3) 0.52063(10) 0.0332(7) Uani 1 1 d . . . . .
N9 N 0.36225(12) 0.3086(3) 0.52286(10) 0.0340(7) Uani 1 1 d . . . . .
O1 O 0.32385(11) 0.3694(2) 0.33868(8) 0.0383(6) Uani 1 1 d . . . . .
O2 O 0.34734(12) 0.4278(2) 0.40592(9) 0.0431(7) Uani 1 1 d . . . . .
O3 O 0.19407(12) 0.7589(2) 0.24471(8) 0.0423(7) Uani 1 1 d . . . . .
O4 O 0.18654(11) 0.5848(2) 0.23078(8) 0.0370(6) Uani 1 1 d . . . . .
O5 O 0.45221(10) 0.6310(2) 0.51204(8) 0.0383(6) Uani 1 1 d . . . . .
O6 O 0.49719(12) 0.6881(3) 0.57593(9) 0.0494(8) Uani 1 1 d . . . . .
O7 O 0.4096(4) 0.9669(7) 0.6523(2) 0.239(6) Uani 1 1 d . . . . .
H7A H 0.4041 1.0045 0.6726 0.287 Uiso 1 1 calc GR . . . .
O8 O 0.35207(17) 1.0785(3) 0.61641(11) 0.0739(11) Uani 1 1 d . . . . .
O1W O 0.54362(12) 0.5032(3) 0.56628(9) 0.0383(7) Uani 1 1 d . . . . .
H1WA H 0.5299(18) 0.574(4) 0.5728(14) 0.046 Uiso 1 1 d R . . . .
H1WB H 0.573(2) 0.514(4) 0.5733(16) 0.046 Uiso 1 1 d R . . . .
N6 N -0.08695(12) -0.2716(2) 0.31591(10) 0.0304(7) Uani 1 1 d . . . . .
O2W O 0.4116(4) 1.0760(7) 0.7247(2) 0.179(3) Uani 1 1 d . . . . .
O3W O 0.1791(6) 0.3637(10) 0.2358(4) 0.106(4) Uani 0.5 1 d . . . . .
O3WA O 0.2121(6) 0.3764(10) 0.2158(4) 0.124(5) Uani 0.5 1 d . . . . .
O4W O 0.0636(6) 0.2207(11) 0.1825(5) 0.112(4) Uiso 0.4 1 d . . . . .
O4WA O -0.0206(6) 0.2927(13) 0.1708(5) 0.120(5) Uiso 0.4 1 d . . . . .
O4WB O -0.0131(13) 0.255(3) 0.1987(12) 0.129(10) Uiso 0.2 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.382(5) . ?
C1 C14 1.483(5) . ?
C1 N1 1.345(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(6) . ?
C5 C6 1.483(5) . ?
C5 N1 1.336(5) . ?
C6 C7 1.395(5) . ?
C6 C11 1.398(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(5) . ?
C8 C9 1.394(6) . ?
C8 C13 1.484(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(5) . ?
C10 C11 1.386(5) . ?
C10 C12 1.508(5) . ?
C11 H11 0.9300 . ?
C12 O5 1.253(5) . ?
C12 O6 1.256(4) . ?
C13 O7 1.301(7) . ?
C13 O8 1.163(6) . ?
C14 C15 1.394(5) . ?
C14 C20 1.392(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(5) . ?
C16 C17 1.494(5) . ?
C16 C18 1.401(5) . ?
C17 O3 1.260(5) . ?
C17 O4 1.265(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(5) . ?
C19 C20 1.399(5) . ?
C19 C21 1.510(5) . ?
C20 H20 0.9300 . ?
C21 O1 1.254(4) . ?
C21 O2 1.242(4) . ?
C22 H22 0.9300 . ?
C22 N2 1.313(5) . ?
C22 N3 1.342(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.340(6) . ?
C23 N2 1.367(5) . ?
C24 H24 0.9300 . ?
C24 N3 1.378(5) . ?
C25 C26 1.388(5) . ?
C25 C27 1.375(6) . ?
C25 N3 1.427(5) . ?
C26 H26 0.9300 . ?
C26 C45 1.383(6) . ?
C27 H27 0.9300 . ?
C27 C44 1.389(5) . ?
C28 H28 0.9300 . ?
C28 N4 1.317(4) . ?
C28 N5 1.341(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.353(6) . ?
C29 N4 1.365(6) . ?
C30 H30 0.9300 . ?
C30 N5 1.365(6) . ?
C31 C32 1.361(6) . ?
C31 C33 1.362(6) . ?
C31 N5 1.443(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(6) 5_656 ?
C33 C32 1.385(6) 5_656 ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 N8 1.317(5) . ?
C34 N9 1.347(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.349(6) . ?
C35 N8 1.375(5) . ?
C36 H36 0.9300 . ?
C36 N9 1.377(5) . ?
C37 C38 1.369(6) . ?
C37 C39 1.381(6) . ?
C37 N9 1.440(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.379(6) 7_556 ?
C39 C38 1.378(6) 7_556 ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 N7 1.358(5) . ?
C40 N6 1.300(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.347(6) . ?
C41 N6 1.370(5) . ?
C42 H42 0.9300 . ?
C42 N7 1.375(5) . ?
C43 C44 1.389(5) . ?
C43 C45 1.377(6) . ?
C43 N7 1.415(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
Co1 N2 2.131(3) . ?
Co1 N4 2.110(3) . ?
Co1 O1 2.019(3) . ?
Co1 O3 2.178(3) 4_545 ?
Co1 O4 2.286(3) 4_545 ?
Co1 N6 2.107(3) 3 ?
Co2 N8 2.139(3) 5_666 ?
Co2 N8 2.139(3) . ?
Co2 O5 2.072(3) . ?
Co2 O5 2.072(3) 5_666 ?
Co2 O1W 2.172(3) 5_666 ?
Co2 O1W 2.172(3) . ?
O3 Co1 2.178(3) 4 ?
O4 Co1 2.286(3) 4 ?
O7 H7A 0.8200 . ?
O1W H1WA 0.97(5) . ?
O1W H1WB 0.72(5) . ?
N6 Co1 2.107(3) 3_445 ?
O3W O3WA 1.124(16) . ?
O4WA O4WB 0.99(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

C2 C1 C14 122.4(3) . . ?
N1 C1 C2 121.5(3) . . ?
N1 C1 C14 116.0(3) . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 123.5(3) . . ?
N1 C5 C4 120.9(3) . . ?
N1 C5 C6 115.6(3) . . ?
C7 C6 C5 122.8(3) . . ?
C7 C6 C11 117.9(3) . . ?
C11 C6 C5 119.3(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 C13 118.1(4) . . ?
C9 C8 C13 121.7(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 119.4(4) . . ?
C9 C10 C12 120.2(3) . . ?
C11 C10 C12 120.4(3) . . ?
C6 C11 H11 119.2 . . ?
C10 C11 C6 121.7(3) . . ?
C10 C11 H11 119.2 . . ?
O5 C12 C10 116.8(3) . . ?
O5 C12 O6 125.6(4) . . ?
O6 C12 C10 117.6(3) . . ?
O7 C13 C8 113.8(4) . . ?
O8 C13 C8 125.2(4) . . ?
O8 C13 O7 121.0(5) . . ?
C15 C14 C1 121.1(3) . . ?
C20 C14 C1 120.5(3) . . ?
C20 C14 C15 118.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 C18 119.6(3) . . ?
C18 C16 C17 120.8(3) . . ?
O3 C17 C16 118.2(3) . . ?
O3 C17 O4 120.7(3) . . ?
O4 C17 C16 121.1(4) . . ?
C16 C18 H18 119.9 . . ?
C19 C18 C16 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 119.1(3) . . ?
C18 C19 C21 120.1(3) . . ?
C20 C19 C21 120.8(3) . . ?
C14 C20 C19 121.3(3) . . ?
C14 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
O1 C21 C19 116.1(3) . . ?
O2 C21 C19 118.6(3) . . ?
O2 C21 O1 125.3(3) . . ?
N2 C22 H22 124.1 . . ?
N2 C22 N3 111.7(3) . . ?
N3 C22 H22 124.1 . . ?
C24 C23 H23 124.9 . . ?
C24 C23 N2 110.2(4) . . ?
N2 C23 H23 124.9 . . ?
C23 C24 H24 126.9 . . ?
C23 C24 N3 106.2(3) . . ?
N3 C24 H24 126.9 . . ?
C26 C25 N3 118.0(4) . . ?
C27 C25 C26 120.5(4) . . ?
C27 C25 N3 121.4(3) . . ?
C25 C26 H26 120.2 . . ?
C45 C26 C25 119.6(4) . . ?
C45 C26 H26 120.2 . . ?
C25 C27 H27 120.2 . . ?
C25 C27 C44 119.6(3) . . ?
C44 C27 H27 120.2 . . ?
N4 C28 H28 124.2 . . ?
N4 C28 N5 111.6(3) . . ?
N5 C28 H28 124.2 . . ?
C30 C29 H29 125.1 . . ?
C30 C29 N4 109.9(4) . . ?
N4 C29 H29 125.1 . . ?
C29 C30 H30 126.9 . . ?
C29 C30 N5 106.2(4) . . ?
N5 C30 H30 126.9 . . ?
C32 C31 C33 120.3(4) . . ?
C32 C31 N5 120.2(4) . . ?
C33 C31 N5 119.6(4) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(4) . 5_656 ?
C33 C32 H32 120.0 5_656 . ?
C31 C33 C32 119.7(4) . 5_656 ?
C31 C33 H33 120.2 . . ?
C32 C33 H33 120.2 5_656 . ?
N8 C34 H34 124.0 . . ?
N8 C34 N9 112.0(3) . . ?
N9 C34 H34 124.0 . . ?
C36 C35 H35 124.6 . . ?
C36 C35 N8 110.8(3) . . ?
N8 C35 H35 124.6 . . ?
C35 C36 H36 127.2 . . ?
C35 C36 N9 105.7(3) . . ?
N9 C36 H36 127.2 . . ?
C38 C37 C39 120.3(4) . . ?
C38 C37 N9 120.1(4) . . ?
C39 C37 N9 119.6(3) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(4) . 7_556 ?
C39 C38 H38 120.0 7_556 . ?
C37 C39 H39 120.2 . . ?
C38 C39 C37 119.6(4) 7_556 . ?
C38 C39 H39 120.2 7_556 . ?
N7 C40 H40 124.1 . . ?
N6 C40 H40 124.1 . . ?
N6 C40 N7 111.8(3) . . ?
C42 C41 H41 124.9 . . ?
C42 C41 N6 110.2(4) . . ?
N6 C41 H41 124.9 . . ?
C41 C42 H42 127.0 . . ?
C41 C42 N7 106.0(4) . . ?
N7 C42 H42 127.0 . . ?
C44 C43 N7 120.6(4) . . ?
C45 C43 C44 120.0(3) . . ?
C45 C43 N7 119.5(3) . . ?
C27 C44 H44 120.0 . . ?
C43 C44 C27 120.0(4) . . ?
C43 C44 H44 120.0 . . ?
C26 C45 H45 119.9 . . ?
C43 C45 C26 120.2(4) . . ?
C43 C45 H45 119.9 . . ?
N2 Co1 O3 89.30(11) . 4_545 ?
N2 Co1 O4 82.80(11) . 4_545 ?
N4 Co1 N2 93.22(12) . . ?
N4 Co1 O3 157.71(13) . 4_545 ?
N4 Co1 O4 99.48(12) . 4_545 ?
O1 Co1 N2 92.01(12) . . ?
O1 Co1 N4 113.66(12) . . ?
O1 Co1 O3 88.35(11) . 4_545 ?
O1 Co1 O4 146.71(10) . 4_545 ?
O1 Co1 N6 92.59(12) . 3 ?
O3 Co1 O4 58.84(10) 4_545 4_545 ?
N6 Co1 N2 174.72(12) 3 . ?
N6 Co1 N4 87.32(12) 3 . ?
N6 Co1 O3 88.24(11) 3 4_545 ?
N6 Co1 O4 91.92(11) 3 4_545 ?
N8 Co2 O1W 87.89(11) . . ?
N8 Co2 O1W 87.89(11) 5_666 5_666 ?
N8 Co2 O1W 92.11(11) . 5_666 ?
N8 Co2 O1W 92.11(11) 5_666 . ?
O5 Co2 N8 91.29(12) . 5_666 ?
O5 Co2 N8 91.29(12) 5_666 . ?
O5 Co2 N8 88.71(12) 5_666 5_666 ?
O5 Co2 N8 88.71(12) . . ?
O5 Co2 O1W 90.36(11) . . ?
O5 Co2 O1W 90.36(11) 5_666 5_666 ?
O5 Co2 O1W 89.64(11) 5_666 . ?
O5 Co2 O1W 89.64(11) . 5_666 ?
C5 N1 C1 120.1(3) . . ?
C22 N2 C23 105.4(3) . . ?
C22 N2 Co1 128.5(3) . . ?
C23 N2 Co1 126.1(3) . . ?
C22 N3 C24 106.5(3) . . ?
C22 N3 C25 127.5(3) . . ?
C24 N3 C25 125.8(3) . . ?
C28 N4 C29 105.4(3) . . ?
C28 N4 Co1 127.3(3) . . ?
C29 N4 Co1 126.4(3) . . ?
C28 N5 C30 106.9(3) . . ?
C28 N5 C31 128.2(3) . . ?
C30 N5 C31 124.9(3) . . ?
C40 N7 C42 106.3(3) . . ?
C40 N7 C43 126.2(3) . . ?
C42 N7 C43 127.5(3) . . ?
C34 N8 C35 104.7(3) . . ?
C34 N8 Co2 126.8(3) . . ?
C35 N8 Co2 128.4(2) . . ?
C34 N9 C36 106.9(3) . . ?
C34 N9 C37 125.5(3) . . ?
C36 N9 C37 127.6(3) . . ?
C21 O1 Co1 146.3(3) . . ?
C17 O3 Co1 92.5(2) . 4 ?
C17 O4 Co1 87.5(2) . 4 ?
C12 O5 Co2 129.2(2) . . ?
C13 O7 H7A 109.5 . . ?
Co2 O1W H1WA 95(3) . . ?
Co2 O1W H1WB 126(4) . . ?
H1WA O1W H1WB 97(5) . . ?
C40 N6 C41 105.7(3) . . ?
C40 N6 Co1 128.2(3) . 3_445 ?
C41 N6 Co1 126.1(3) . 3_445 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1042875'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;
_audit_creation_date             2015-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C45 H29 Co2 N9 O8, H2 O'
_chemical_formula_sum            'C45 H31 Co2 N9 O9'
_chemical_formula_weight         959.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   10.898(2)
_cell_length_b                   12.605(3)
_cell_length_c                   28.807(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.326(4)
_cell_angle_gamma                90
_cell_volume                     3932.9(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4175
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.677
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6461
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0671 before and 0.0483 after correction.
The Ratio of minimum to maximum transmission is 0.8664.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19780
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.765
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5167
_reflns_number_total             6903
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         6903
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0586P)²+2.3074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1243
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C11(H11), C15(H15), C17(H17),
 C19(H19), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38),
 C39(H39), C0AA(H0AA), C1AA(H1AA), C44(H44), C45(H45), C41(H41)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1433(3) 1.3991(3) 0.53218(12) 0.0254(8) Uani 1 1 d . . . . .
C2 C 0.1252(3) 1.4270(3) 0.48477(12) 0.0351(9) Uani 1 1 d . . . . .
H2 H 0.1582 1.4895 0.4742 0.042 Uiso 1 1 calc R . . . .
C3 C 0.0579(4) 1.3603(3) 0.45443(13) 0.0391(10) Uani 1 1 d . . . . .
H3 H 0.0442 1.3779 0.4229 0.047 Uiso 1 1 calc R . . . .
C4 C 0.0102(3) 1.2676(3) 0.46986(12) 0.0322(9) Uani 1 1 d . . . . .
H4 H -0.0357 1.2221 0.4493 0.039 Uiso 1 1 calc R . . . .
C5 C 0.0322(3) 1.2439(3) 0.51673(12) 0.0246(8) Uani 1 1 d . . . . .
C6 C 0.2148(3) 1.4633(3) 0.56854(12) 0.0255(8) Uani 1 1 d . . . . .
C7 C 0.2557(3) 1.5662(3) 0.56163(12) 0.0288(8) Uani 1 1 d . . . . .
H7 H 0.2330 1.5996 0.5332 0.035 Uiso 1 1 calc R . . . .
C8 C 0.3295(3) 1.6201(3) 0.59621(12) 0.0269(8) Uani 1 1 d . . . . .
C9 C 0.3590(3) 1.5730(3) 0.63938(12) 0.0287(8) Uani 1 1 d . . . . .
H9 H 0.4074 1.6092 0.6628 0.034 Uiso 1 1 calc R . . . .
C10 C 0.3163(3) 1.4715(3) 0.64777(12) 0.0254(8) Uani 1 1 d . . . . .
C11 C 0.2468(3) 1.4173(3) 0.61232(12) 0.0286(8) Uani 1 1 d . . . . .
H11 H 0.2208 1.3486 0.6178 0.034 Uiso 1 1 calc R . . . .
C12 C 0.3447(3) 1.4156(3) 0.69403(12) 0.0263(8) Uani 1 1 d . . . . .
C13 C 0.3812(4) 1.7256(3) 0.58359(12) 0.0322(9) Uani 1 1 d . . . . .
C14 C -0.0129(3) 1.1451(3) 0.53790(11) 0.0225(7) Uani 1 1 d . . . . .
C15 C 0.0494(3) 1.1081(3) 0.58020(12) 0.0261(8) Uani 1 1 d . . . . .
H15 H 0.1193 1.1438 0.5935 0.031 Uiso 1 1 calc R . . . .
C16 C 0.0083(3) 1.0189(3) 0.60238(11) 0.0237(7) Uani 1 1 d . . . . .
C17 C -0.0993(3) 0.9688(3) 0.58240(12) 0.0265(8) Uani 1 1 d . . . . .
H17 H -0.1278 0.9089 0.5967 0.032 Uiso 1 1 calc R . . . .
C18 C -0.1642(3) 1.0066(3) 0.54178(11) 0.0240(7) Uani 1 1 d . . . . .
C19 C -0.1183(3) 1.0931(3) 0.51921(11) 0.0248(8) Uani 1 1 d . . . . .
H19 H -0.1594 1.1163 0.4910 0.030 Uiso 1 1 calc R . . . .
C20 C -0.2920(3) 0.9653(3) 0.52510(12) 0.0271(8) Uani 1 1 d . . . . .
C21 C 0.0755(3) 0.9820(3) 0.64770(12) 0.0297(8) Uani 1 1 d . . . . .
C22 C 0.3916(3) 0.7614(3) 0.74731(12) 0.0298(8) Uani 1 1 d . . . . .
H22 H 0.3689 0.7253 0.7732 0.036 Uiso 1 1 calc R . . . .
C23 C 0.3846(4) 0.8544(3) 0.68504(13) 0.0366(9) Uani 1 1 d . . . . .
H23 H 0.3546 0.8959 0.6596 0.044 Uiso 1 1 calc R . . . .
C24 C 0.5023(4) 0.8242(3) 0.69443(13) 0.0371(9) Uani 1 1 d . . . . .
H24 H 0.5676 0.8399 0.6773 0.045 Uiso 1 1 calc R . . . .
C25 C 0.6146(3) 0.7187(3) 0.76064(12) 0.0292(8) Uani 1 1 d . . . . .
C26 C 0.7235(3) 0.7753(3) 0.76757(13) 0.0379(9) Uani 1 1 d . . . . .
H26 H 0.7292 0.8417 0.7539 0.045 Uiso 1 1 calc R . . . .
C27 C 0.6073(4) 0.6187(3) 0.77909(14) 0.0400(10) Uani 1 1 d . . . . .
H27 H 0.5350 0.5794 0.7733 0.048 Uiso 1 1 calc R . . . .
C28 C 0.1107(4) 0.6094(3) 0.74025(14) 0.0408(10) Uani 1 1 d . . . . .
H28 H 0.1772 0.6075 0.7635 0.049 Uiso 1 1 calc R . . . .
C29 C 0.0498(4) 0.5240(3) 0.72086(14) 0.0464(11) Uani 1 1 d . . . . .
H29 H 0.0670 0.4532 0.7279 0.056 Uiso 1 1 calc R . . . .
C30 C -0.0325(3) 0.6677(3) 0.68982(13) 0.0321(9) Uani 1 1 d . . . . .
H30 H -0.0846 0.7125 0.6711 0.039 Uiso 1 1 calc R . . . .
C31 C -0.1287(3) 0.4990(3) 0.66027(12) 0.0310(8) Uani 1 1 d . . . . .
C32 C -0.2514(4) 0.5251(3) 0.65776(17) 0.0545(13) Uani 1 1 d . . . . .
H32 H -0.2776 0.5785 0.6766 0.065 Uiso 1 1 calc R . . . .
C33 C -0.3362(4) 0.4709(4) 0.62673(16) 0.0562(13) Uani 1 1 d . . . . .
H33 H -0.4192 0.4899 0.6239 0.067 Uiso 1 1 calc R . . . .
C34 C -0.2976(3) 0.3894(3) 0.60029(12) 0.0299(8) Uani 1 1 d . . . . .
C35 C -0.1761(3) 0.3600(3) 0.60540(13) 0.0386(10) Uani 1 1 d . . . . .
H35 H -0.1505 0.3029 0.5884 0.046 Uiso 1 1 calc R . . . .
C36 C -0.0904(3) 0.4150(3) 0.63590(13) 0.0377(9) Uani 1 1 d . . . . .
H36 H -0.0079 0.3945 0.6396 0.045 Uiso 1 1 calc R . . . .
C37 C -0.3728(4) 0.2471(3) 0.54409(14) 0.0403(10) Uani 1 1 d . . . . .
H37 H -0.3036 0.2037 0.5493 0.048 Uiso 1 1 calc R . . . .
C38 C -0.4970(4) 0.3789(4) 0.54847(18) 0.0713(17) Uani 1 1 d . . . . .
H38 H -0.5323 0.4428 0.5562 0.086 Uiso 1 1 calc R . . . .
C39 C -0.5442(4) 0.3079(4) 0.51714(18) 0.0699(16) Uani 1 1 d . . . . .
H39 H -0.6208 0.3143 0.4996 0.084 Uiso 1 1 calc R . . . .
C0AA C 0.9051(3) 0.5132(3) 0.87684(12) 0.0293(8) Uani 1 1 d . . . . .
H0AA H 0.8341 0.4726 0.8776 0.035 Uiso 1 1 calc R . . . .
C1AA C 1.0323(4) 0.6349(3) 0.85716(15) 0.0433(10) Uani 1 1 d . . . . .
H1AA H 1.0668 0.6918 0.8427 0.052 Uiso 1 1 calc R . . . .
C43 C 0.8147(3) 0.6363(3) 0.81519(12) 0.0297(8) Uani 1 1 d . . . . .
C44 C 0.7080(4) 0.5768(3) 0.80634(13) 0.0414(10) Uani 1 1 d . . . . .
H44 H 0.7040 0.5089 0.8187 0.050 Uiso 1 1 calc R . . . .
C45 C 0.8230(3) 0.7339(3) 0.79455(13) 0.0364(9) Uani 1 1 d . . . . .
H45 H 0.8965 0.7719 0.7990 0.044 Uiso 1 1 calc R . . . .
Co1 Co -0.52606(4) 0.88208(4) 0.54222(2) 0.02706(15) Uani 1 1 d . . . . .
Co2 Co 0.13160(4) 0.84940(3) 0.72331(2) 0.02517(14) Uani 1 1 d . . . . .
N1 N 0.0976(2) 1.3087(2) 0.54732(9) 0.0257(6) Uani 1 1 d . . . . .
N2 N 0.3143(3) 0.8165(2) 0.71782(10) 0.0280(7) Uani 1 1 d . . . . .
N3 N 0.5069(3) 0.7641(2) 0.73508(10) 0.0292(7) Uani 1 1 d . . . . .
N4 N 0.0579(3) 0.6996(2) 0.71982(10) 0.0290(7) Uani 1 1 d . . . . .
N5 N -0.0408(3) 0.5613(2) 0.68944(10) 0.0327(7) Uani 1 1 d . . . . .
N6 N -0.3849(3) 0.3382(2) 0.56708(11) 0.0351(8) Uani 1 1 d . . . . .
N7 N -0.4660(3) 0.2252(2) 0.51412(10) 0.0354(8) Uani 1 1 d . . . . .
N8 N 1.0079(3) 0.4972(2) 0.90426(10) 0.0294(7) Uani 1 1 d . . . . .
N9 N 0.9144(3) 0.5954(2) 0.84742(10) 0.0288(7) Uani 1 1 d . . . . .
O1 O 0.0369(2) 0.89637(19) 0.66440(8) 0.0368(6) Uani 1 1 d . . . . .
O2 O 0.1612(2) 1.0351(2) 0.66691(9) 0.0467(7) Uani 1 1 d . . . . .
O3 O -0.3318(2) 0.88629(19) 0.54524(8) 0.0317(6) Uani 1 1 d . . . . .
O4 O -0.3559(2) 1.0153(2) 0.49407(9) 0.0459(7) Uani 1 1 d . . . . .
O5 O 0.3127(3) 1.32181(19) 0.69771(8) 0.0384(7) Uani 1 1 d . . . . .
O6 O 0.3966(2) 1.4654(2) 0.72847(8) 0.0398(7) Uani 1 1 d . . . . .
O7 O 0.4956(3) 1.7393(2) 0.59023(10) 0.0456(7) Uani 1 1 d . . . . .
O8 O 0.3125(3) 1.7943(2) 0.56382(10) 0.0457(7) Uani 1 1 d . . . . .
O1W O 0.2630(3) 0.2421(3) 0.37633(15) 0.1023(15) Uani 1 1 d . . . . .
H1WA H 0.3320 0.2687 0.3778 0.123 Uiso 1 1 d R . . . .
H1WB H 0.2527 0.2018 0.3979 0.123 Uiso 1 1 d R . . . .
C41 C 1.0881(3) 0.5737(3) 0.89233(14) 0.0405(10) Uani 1 1 d . . . . .
H41 H 1.1687 0.5825 0.9062 0.049 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.403(5) . ?
C1 C6 1.476(5) . ?
C1 N1 1.335(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(5) . ?
C5 C14 1.493(4) . ?
C5 N1 1.346(4) . ?
C6 C7 1.394(5) . ?
C6 C11 1.397(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(5) . ?
C8 C9 1.384(5) . ?
C8 C13 1.504(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(5) . ?
C10 C11 1.383(5) . ?
C10 C12 1.509(5) . ?
C11 H11 0.9300 . ?
C12 Co2 2.509(3) 2_556 ?
C12 O5 1.240(4) . ?
C12 O6 1.255(4) . ?
C13 O7 1.252(4) . ?
C13 O8 1.242(4) . ?
C14 C15 1.408(4) . ?
C14 C19 1.380(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(5) . ?
C16 C17 1.399(4) . ?
C16 C21 1.499(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(4) . ?
C18 C19 1.391(5) . ?
C18 C20 1.514(5) . ?
C19 H19 0.9300 . ?
C20 O3 1.253(4) . ?
C20 O4 1.243(4) . ?
C21 O1 1.272(4) . ?
C21 O2 1.230(4) . ?
C22 H22 0.9300 . ?
C22 N2 1.325(4) . ?
C22 N3 1.341(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.337(5) . ?
C23 N2 1.366(5) . ?
C24 H24 0.9300 . ?
C24 N3 1.391(4) . ?
C25 C26 1.380(5) . ?
C25 C27 1.375(5) . ?
C25 N3 1.434(4) . ?
C26 H26 0.9300 . ?
C26 C45 1.366(5) . ?
C27 H27 0.9300 . ?
C27 C44 1.382(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.353(5) . ?
C28 N4 1.377(4) . ?
C29 H29 0.9300 . ?
C29 N5 1.348(5) . ?
C30 H30 0.9300 . ?
C30 N4 1.301(4) . ?
C30 N5 1.344(4) . ?
C31 C32 1.371(5) . ?
C31 C36 1.361(5) . ?
C31 N5 1.436(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.373(5) . ?
C34 C35 1.367(5) . ?
C34 N6 1.428(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.394(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 N6 1.339(5) . ?
C37 N7 1.289(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.334(6) . ?
C38 N6 1.377(5) . ?
C39 H39 0.9300 . ?
C39 N7 1.355(5) . ?
C0AA H0AA 0.9300 . ?
C0AA N9 1.349(4) . ?
C0AA N8 1.313(4) . ?
C1AA H1AA 0.9300 . ?
C1AA N9 1.378(5) . ?
C1AA C41 1.362(5) . ?
C43 C44 1.383(5) . ?
C43 C45 1.374(5) . ?
C43 N9 1.444(4) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
Co1 N7 2.107(3) 3_466 ?
Co1 O3 2.110(2) . ?
Co1 O4 2.031(3) 3_476 ?
Co1 O7 2.266(3) 1_445 ?
Co1 O8 2.225(3) 1_445 ?
Co1 N8 2.111(3) 2_556 ?
Co2 C12 2.509(3) 2_546 ?
Co2 N2 2.057(3) . ?
Co2 N4 2.049(3) . ?
Co2 O1 1.977(2) . ?
Co2 O5 2.316(2) 2_546 ?
Co2 O6 2.063(2) 2_546 ?
N7 Co1 2.107(3) 3_466 ?
O4 Co1 2.031(3) 3_476 ?
O5 Co2 2.315(2) 2_556 ?
O6 Co2 2.063(2) 2_556 ?
O7 Co1 2.266(3) 1_665 ?
O8 Co1 2.225(3) 1_665 ?
O1W H1WA 0.8202 . ?
O1W H1WB 0.8202 . ?
N8 Co1 2.111(3) 2_546 ?
N8 C41 1.371(5) . ?
C41 H41 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 124.0(3) . . ?
N1 C1 C2 121.0(3) . . ?
N1 C1 C6 115.0(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 118.0(3) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 C14 123.4(3) . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 C14 114.4(3) . . ?
C7 C6 C1 124.2(3) . . ?
C7 C6 C11 117.6(3) . . ?
C11 C6 C1 118.2(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.5(3) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C13 117.5(3) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 C13 122.7(3) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C12 122.9(3) . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 C12 117.6(3) . . ?
C6 C11 H11 119.2 . . ?
C10 C11 C6 121.6(3) . . ?
C10 C11 H11 119.2 . . ?
C10 C12 Co2 169.4(2) . 2_556 ?
O5 C12 C10 119.3(3) . . ?
O5 C12 Co2 66.58(18) . 2_556 ?
O5 C12 O6 121.0(3) . . ?
O6 C12 C10 119.7(3) . . ?
O6 C12 Co2 54.95(17) . 2_556 ?
O7 C13 C8 118.6(3) . . ?
O8 C13 C8 120.3(3) . . ?
O8 C13 O7 120.9(3) . . ?
C15 C14 C5 118.8(3) . . ?
C19 C14 C5 122.3(3) . . ?
C19 C14 C15 118.8(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 118.3(3) . . ?
C15 C16 C21 120.0(3) . . ?
C17 C16 C21 121.7(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 C20 121.1(3) . . ?
C19 C18 C20 119.2(3) . . ?
C14 C19 C18 121.1(3) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
O3 C20 C18 118.7(3) . . ?
O4 C20 C18 118.5(3) . . ?
O4 C20 O3 122.7(3) . . ?
O1 C21 C16 116.3(3) . . ?
O2 C21 C16 119.8(3) . . ?
O2 C21 O1 123.9(3) . . ?
N2 C22 H22 124.3 . . ?
N2 C22 N3 111.4(3) . . ?
N3 C22 H22 124.3 . . ?
C24 C23 H23 124.5 . . ?
C24 C23 N2 111.0(3) . . ?
N2 C23 H23 124.5 . . ?
C23 C24 H24 127.2 . . ?
C23 C24 N3 105.7(3) . . ?
N3 C24 H24 127.2 . . ?
C26 C25 N3 120.7(3) . . ?
C27 C25 C26 120.3(3) . . ?
C27 C25 N3 119.0(3) . . ?
C25 C26 H26 120.0 . . ?
C45 C26 C25 120.0(3) . . ?
C45 C26 H26 120.0 . . ?
C25 C27 H27 120.2 . . ?
C25 C27 C44 119.6(4) . . ?
C44 C27 H27 120.2 . . ?
C29 C28 H28 125.7 . . ?
C29 C28 N4 108.5(3) . . ?
N4 C28 H28 125.7 . . ?
C28 C29 H29 126.6 . . ?
N5 C29 C28 106.9(3) . . ?
N5 C29 H29 126.6 . . ?
N4 C30 H30 124.5 . . ?
N4 C30 N5 111.1(3) . . ?
N5 C30 H30 124.5 . . ?
C32 C31 N5 118.9(3) . . ?
C36 C31 C32 120.8(3) . . ?
C36 C31 N5 120.3(3) . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 N6 119.2(3) . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 N6 121.1(3) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 119.3(3) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
N6 C37 H37 123.2 . . ?
N7 C37 H37 123.2 . . ?
N7 C37 N6 113.6(4) . . ?
C39 C38 H38 127.1 . . ?
C39 C38 N6 105.8(4) . . ?
N6 C38 H38 127.1 . . ?
C38 C39 H39 124.4 . . ?
C38 C39 N7 111.2(4) . . ?
N7 C39 H39 124.4 . . ?
N9 C0AA H0AA 123.9 . . ?
N8 C0AA H0AA 123.9 . . ?
N8 C0AA N9 112.2(3) . . ?
N9 C1AA H1AA 127.0 . . ?
C41 C1AA H1AA 127.0 . . ?
C41 C1AA N9 106.0(3) . . ?
C44 C43 N9 118.9(3) . . ?
C45 C43 C44 120.0(3) . . ?
C45 C43 N9 121.1(3) . . ?
C27 C44 C43 119.8(4) . . ?
C27 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C26 C45 C43 120.2(4) . . ?
C26 C45 H45 119.9 . . ?
C43 C45 H45 119.9 . . ?
N7 Co1 O3 90.21(11) 3_466 . ?
N7 Co1 O7 87.30(11) 3_466 1_445 ?
N7 Co1 O8 85.96(11) 3_466 1_445 ?
N7 Co1 N8 175.23(12) 3_466 2_556 ?
O3 Co1 O7 87.61(9) . 1_445 ?
O3 Co1 O8 145.28(10) . 1_445 ?
O3 Co1 N8 86.53(10) . 2_556 ?
O4 Co1 N7 92.44(12) 3_476 3_466 ?
O4 Co1 O3 125.51(10) 3_476 . ?
O4 Co1 O7 146.87(11) 3_476 1_445 ?
O4 Co1 O8 89.16(11) 3_476 1_445 ?
O4 Co1 N8 86.64(11) 3_476 2_556 ?
O8 Co1 O7 57.77(10) 1_445 1_445 ?
N8 Co1 O7 96.03(11) 2_556 1_445 ?
N8 Co1 O8 98.70(11) 2_556 1_445 ?
N2 Co2 C12 98.08(11) . 2_546 ?
N2 Co2 O5 83.92(10) . 2_546 ?
N2 Co2 O6 114.33(11) . 2_546 ?
N4 Co2 C12 110.58(11) . 2_546 ?
N4 Co2 N2 100.82(12) . . ?
N4 Co2 O5 88.20(10) . 2_546 ?
N4 Co2 O6 126.81(12) . 2_546 ?
O1 Co2 C12 134.77(11) . 2_546 ?
O1 Co2 N2 114.39(11) . . ?
O1 Co2 N4 93.96(11) . . ?
O1 Co2 O5 160.68(11) . 2_546 ?
O1 Co2 O6 105.26(10) . 2_546 ?
O5 Co2 C12 29.43(10) 2_546 2_546 ?
O6 Co2 C12 29.87(10) 2_546 2_546 ?
O6 Co2 O5 59.14(9) 2_546 2_546 ?
C1 N1 C5 119.5(3) . . ?
C22 N2 C23 105.2(3) . . ?
C22 N2 Co2 127.5(2) . . ?
C23 N2 Co2 127.1(2) . . ?
C22 N3 C24 106.7(3) . . ?
C22 N3 C25 126.3(3) . . ?
C24 N3 C25 126.9(3) . . ?
C28 N4 Co2 126.6(2) . . ?
C30 N4 C28 106.2(3) . . ?
C30 N4 Co2 125.6(2) . . ?
C29 N5 C31 126.4(3) . . ?
C30 N5 C29 107.4(3) . . ?
C30 N5 C31 126.2(3) . . ?
C37 N6 C34 128.6(3) . . ?
C37 N6 C38 105.0(3) . . ?
C38 N6 C34 126.1(3) . . ?
C37 N7 C39 104.3(3) . . ?
C37 N7 Co1 128.0(3) . 3_466 ?
C39 N7 Co1 124.8(3) . 3_466 ?
C0AA N9 C1AA 106.4(3) . . ?
C0AA N9 C43 125.0(3) . . ?
C1AA N9 C43 128.4(3) . . ?
C21 O1 Co2 114.5(2) . . ?
C20 O3 Co1 113.4(2) . . ?
C20 O4 Co1 165.1(3) . 3_476 ?
C12 O5 Co2 84.0(2) . 2_556 ?
C12 O6 Co2 95.2(2) . 2_556 ?
C13 O7 Co1 88.9(2) . 1_665 ?
C13 O8 Co1 91.1(2) . 1_665 ?
H1WA O1W H1WB 114.5 . . ?
C0AA N8 Co1 123.4(2) . 2_546 ?
C0AA N8 C41 105.4(3) . . ?
C41 N8 Co1 131.0(2) . 2_546 ?
C1AA C41 N8 109.9(3) . . ?
C1AA C41 H41 125.1 . . ?
N8 C41 H41 125.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 
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data_z
_database_code_depnum_ccdc_archive 'CCDC 1042876'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;
_audit_creation_date             2015-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C228 H180 Mn8 N52 O44), H2 O'
_chemical_formula_sum            'C57 H47 Mn2 N13 O12'
_chemical_formula_weight         1215.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   17.6549(9)
_cell_length_b                   16.6017(7)
_cell_length_c                   19.0614(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.771(2)
_cell_angle_gamma                90
_cell_volume                     5151.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.27
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7017
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0624 before and 0.0543 after correction.
The Ratio of minimum to maximum transmission is 0.9411.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33429
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.270
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3918
_reflns_number_total             4531
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+9.8931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0910
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O5(H5A), O6(H6A), O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C22(H22), C24(H24),
  C26(H26), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.36021(19) 1.38977(17) 0.43336(16) 0.0500(7) Uani 1 1 d . . . . .
H1 H 0.3290 1.3775 0.3827 0.060 Uiso 1 1 calc R . . . .
C2 C 0.39458(18) 1.46113(17) 0.46116(16) 0.0476(7) Uani 1 1 d . . . . .
H2 H 0.3910 1.5070 0.4320 0.057 Uiso 1 1 calc R . . . .
C3 C 0.42543(17) 1.38318(16) 0.55581(15) 0.0419(6) Uani 1 1 d . . . . .
H3 H 0.4470 1.3632 0.6053 0.050 Uiso 1 1 calc R . . . .
C4 C 0.35661(15) 1.25634(15) 0.49347(14) 0.0339(6) Uani 1 1 d . . . . .
C5 C 0.36070(19) 1.21956(17) 0.55944(14) 0.0471(7) Uani 1 1 d . . . . .
H5 H 0.3804 1.2481 0.6050 0.057 Uiso 1 1 calc R . . . .
C6 C 0.33589(18) 1.14072(17) 0.55869(14) 0.0443(7) Uani 1 1 d . . . . .
H6 H 0.3394 1.1160 0.6036 0.053 Uiso 1 1 calc R . . . .
C7 C 0.30593(14) 1.09860(14) 0.49121(13) 0.0317(5) Uani 1 1 d . . . . .
C8 C 0.30282(17) 1.13549(16) 0.42534(14) 0.0418(6) Uani 1 1 d . . . . .
H8 H 0.2834 1.1070 0.3798 0.050 Uiso 1 1 calc R . . . .
C9 C 0.32816(18) 1.21390(16) 0.42626(14) 0.0430(7) Uani 1 1 d . . . . .
H9 H 0.3261 1.2382 0.3816 0.052 Uiso 1 1 calc R . . . .
C10 C 0.21948(15) 0.98267(14) 0.42827(13) 0.0322(5) Uani 1 1 d . . . . .
H10 H 0.1904 1.0092 0.3828 0.039 Uiso 1 1 calc R . . . .
C11 C 0.30483(16) 0.95943(16) 0.54428(14) 0.0401(6) Uani 1 1 d . . . . .
H11 H 0.3449 0.9651 0.5931 0.048 Uiso 1 1 calc R . . . .
C12 C 0.26130(15) 0.89267(15) 0.51412(15) 0.0384(6) Uani 1 1 d . . . . .
H12 H 0.2668 0.8437 0.5394 0.046 Uiso 1 1 calc R . . . .
C13 C 0.0864(2) 0.78277(17) 0.50479(16) 0.0499(7) Uani 1 1 d . . . . .
H13 H 0.1035 0.8323 0.5285 0.060 Uiso 1 1 calc R . . . .
C14 C 0.0666(2) 0.71880(17) 0.53709(16) 0.0531(8) Uani 1 1 d . . . . .
H14 H 0.0673 0.7159 0.5861 0.064 Uiso 1 1 calc R . . . .
C15 C 0.05280(15) 0.69036(14) 0.42179(14) 0.0331(5) Uani 1 1 d . . . . .
H15 H 0.0414 0.6621 0.3767 0.040 Uiso 1 1 calc R . . . .
C16 C 0.02232(15) 0.57802(14) 0.49235(14) 0.0328(5) Uani 1 1 d . . . . .
C17 C -0.03229(16) 0.53770(16) 0.42984(14) 0.0392(6) Uani 1 1 d . . . . .
H17 H -0.0539 0.5632 0.3828 0.047 Uiso 1 1 calc R . . . .
C18 C 0.05491(16) 0.54060(15) 0.56276(14) 0.0385(6) Uani 1 1 d . . . . .
H18 H 0.0917 0.5679 0.6047 0.046 Uiso 1 1 calc R . . . .
C19 C 0.30432(13) 0.43471(13) 0.24526(13) 0.0261(5) Uani 1 1 d . . . . .
C20 C 0.16960(14) 0.68573(14) 0.28798(14) 0.0296(5) Uani 1 1 d . . . . .
C21 C 0.24170(13) 0.64461(13) 0.28064(12) 0.0254(5) Uani 1 1 d . . . . .
C22 C 0.24156(13) 0.56208(13) 0.26953(12) 0.0257(5) Uani 1 1 d . . . . .
H22 H 0.1972 0.5313 0.2687 0.031 Uiso 1 1 calc R . . . .
C23 C 0.30745(13) 0.52523(13) 0.25965(12) 0.0235(5) Uani 1 1 d . . . . .
C24 C 0.37174(13) 0.57246(13) 0.25799(12) 0.0234(5) Uani 1 1 d . . . . .
H24 H 0.4156 0.5480 0.2509 0.028 Uiso 1 1 calc R . . . .
C25 C 0.37180(13) 0.65624(13) 0.26679(12) 0.0230(5) Uani 1 1 d . . . . .
C26 C 0.30652(13) 0.69103(13) 0.27990(12) 0.0260(5) Uani 1 1 d . . . . .
H26 H 0.3066 0.7462 0.2883 0.031 Uiso 1 1 calc R . . . .
C27 C 0.43845(13) 0.70636(13) 0.25896(11) 0.0232(5) Uani 1 1 d . . . . .
C28 C 0.43658(14) 0.79059(13) 0.25919(13) 0.0299(5) Uani 1 1 d . . . . .
H28 H 0.3937 0.8180 0.2654 0.036 Uiso 1 1 calc R . . . .
C29 C 0.5000 0.83206(19) 0.2500 0.0328(8) Uani 1 2 d S T P . .
H29 H 0.5000 0.8881 0.2500 0.039 Uiso 1 2 calc RS T P . .
Mn1 Mn 0.11080(2) 0.83830(2) 0.34874(2) 0.02200(11) Uani 1 1 d . . . . .
N1 N 0.43540(14) 1.45697(13) 0.53810(13) 0.0428(5) Uani 1 1 d . . . . .
N2 N 0.38017(13) 1.33850(12) 0.49434(11) 0.0349(5) Uani 1 1 d . . . . .
N3 N 0.27840(12) 1.01769(12) 0.48856(11) 0.0312(4) Uani 1 1 d . . . . .
N4 N 0.20762(12) 0.90699(11) 0.44080(11) 0.0310(4) Uani 1 1 d . . . . .
N5 N 0.07793(13) 0.76503(11) 0.43209(11) 0.0328(5) Uani 1 1 d . . . . .
N6 N 0.04518(12) 0.65874(11) 0.48407(11) 0.0324(5) Uani 1 1 d . . . . .
N7 N 0.5000 0.66590(15) 0.2500 0.0243(6) Uani 1 2 d S T P . .
O1 O 0.24169(11) 0.39795(10) 0.23946(12) 0.0485(5) Uani 1 1 d . . . . .
O2 O 0.36817(9) 0.40435(9) 0.23987(9) 0.0290(4) Uani 1 1 d . . . . .
O3 O 0.09972(11) 0.66370(13) 0.24278(14) 0.0651(7) Uani 1 1 d . . . . .
O4 O 0.18336(10) 0.74007(10) 0.33632(9) 0.0322(4) Uani 1 1 d . . . . .
O5 O 0.0000 0.5350(2) 0.2500 0.1255(19) Uani 1 2 d S T P . .
H5A H 0.0407 0.5518 0.2865 0.151 Uiso 1 1 d R . . . .
O6 O 0.0000 0.78080(12) 0.2500 0.0250(5) Uani 1 2 d S T P . .
H6A H 0.0304 0.7508 0.2387 0.030 Uiso 1 1 d R . . . .
O7 O 0.02372(10) 0.92988(10) 0.34663(10) 0.0393(4) Uani 1 1 d . . . . .
H7A H 0.0312 0.9593 0.3833 0.047 Uiso 1 1 d R . . . .
H7B H -0.0246 0.9239 0.3183 0.047 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.343(4) . ?
C1 N2 1.372(3) . ?
C2 H2 0.9300 . ?
C2 N1 1.363(3) . ?
C3 H3 0.9300 . ?
C3 N1 1.301(3) . ?
C3 N2 1.355(3) . ?
C4 C5 1.374(4) . ?
C4 C9 1.375(3) . ?
C4 N2 1.424(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(3) . ?
C7 C8 1.379(3) . ?
C7 N3 1.423(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 N3 1.348(3) . ?
C10 N4 1.311(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.345(4) . ?
C11 N3 1.377(3) . ?
C12 H12 0.9300 . ?
C12 N4 1.372(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.340(4) . ?
C13 N5 1.367(3) . ?
C14 H14 0.9300 . ?
C14 N6 1.365(3) . ?
C15 H15 0.9300 . ?
C15 N5 1.306(3) . ?
C15 N6 1.351(3) . ?
C16 C17 1.381(4) . ?
C16 C18 1.386(3) . ?
C16 N6 1.426(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(3) 5_566 ?
C18 C17 1.383(3) 5_566 ?
C18 H18 0.9300 . ?
C19 C23 1.525(3) . ?
C19 O1 1.230(3) . ?
C19 O2 1.275(3) . ?
C20 C21 1.498(3) . ?
C20 O3 1.255(3) . ?
C20 O4 1.245(3) . ?
C21 C22 1.386(3) . ?
C21 C26 1.384(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(3) . ?
C23 C24 1.390(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.401(3) . ?
C25 C26 1.396(3) . ?
C25 C27 1.495(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.399(3) . ?
C27 N7 1.343(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(3) . ?
C29 C28 1.382(3) 2_655 ?
C29 H29 0.9300 . ?
Mn1 N4 2.232(2) . ?
Mn1 N5 2.2481(19) . ?
Mn1 O2 2.1631(15) 4 ?
Mn1 O4 2.1428(15) . ?
Mn1 O6 2.3303(9) . ?
Mn1 O7 2.1514(16) . ?
N7 C27 1.343(2) 2_655 ?
O2 Mn1 2.1630(15) 4_545 ?
O5 H5A 0.8306 . ?
O6 Mn1 2.3303(9) 2 ?
O6 H6A 0.8202 . ?
O7 H7A 0.8202 . ?
O7 H7B 0.8199 . ?

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
C2 C1 H1 126.7 . . ?
C2 C1 N2 106.5(2) . . ?
N2 C1 H1 126.7 . . ?
C1 C2 H2 124.8 . . ?
C1 C2 N1 110.5(2) . . ?
N1 C2 H2 124.8 . . ?
N1 C3 H3 123.7 . . ?
N1 C3 N2 112.6(2) . . ?
N2 C3 H3 123.7 . . ?
C5 C4 C9 119.7(2) . . ?
C5 C4 N2 120.2(2) . . ?
C9 C4 N2 120.1(2) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(2) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 119.4(2) . . ?
C6 C7 N3 121.0(2) . . ?
C8 C7 N3 119.6(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 H9 120.1 . . ?
C8 C9 C4 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
N3 C10 H10 123.7 . . ?
N4 C10 H10 123.7 . . ?
N4 C10 N3 112.5(2) . . ?
C12 C11 H11 126.8 . . ?
C12 C11 N3 106.4(2) . . ?
N3 C11 H11 126.8 . . ?
C11 C12 H12 124.8 . . ?
C11 C12 N4 110.3(2) . . ?
N4 C12 H12 124.8 . . ?
C14 C13 H13 124.8 . . ?
C14 C13 N5 110.5(2) . . ?
N5 C13 H13 124.8 . . ?
C13 C14 H14 126.7 . . ?
C13 C14 N6 106.6(2) . . ?
N6 C14 H14 126.7 . . ?
N5 C15 H15 123.8 . . ?
N5 C15 N6 112.4(2) . . ?
N6 C15 H15 123.8 . . ?
C17 C16 C18 120.5(2) . . ?
C17 C16 N6 119.5(2) . . ?
C18 C16 N6 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . 5_566 ?
C18 C17 H17 120.0 5_566 . ?
C16 C18 H18 120.3 . . ?
C17 C18 C16 119.5(2) 5_566 . ?
C17 C18 H18 120.3 5_566 . ?
O1 C19 C23 118.30(19) . . ?
O1 C19 O2 126.1(2) . . ?
O2 C19 C23 115.63(19) . . ?
O3 C20 C21 116.6(2) . . ?
O4 C20 C21 118.0(2) . . ?
O4 C20 O3 125.3(2) . . ?
C22 C21 C20 120.9(2) . . ?
C26 C21 C20 118.9(2) . . ?
C26 C21 C22 120.1(2) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C19 118.95(19) . . ?
C24 C23 C19 121.67(19) . . ?
C24 C23 C22 119.2(2) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.3(2) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C27 120.31(19) . . ?
C26 C25 C24 118.0(2) . . ?
C26 C25 C27 121.60(19) . . ?
C21 C26 C25 121.0(2) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C25 122.38(19) . . ?
N7 C27 C25 116.17(19) . . ?
N7 C27 C28 121.4(2) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 C27 118.4(2) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 C28 120.3(3) . 2_655 ?
C28 C29 H29 119.9 . . ?
C28 C29 H29 119.9 2_655 . ?
N4 Mn1 N5 92.83(7) . . ?
N4 Mn1 O6 173.00(7) . . ?
N5 Mn1 O6 89.06(6) . . ?
O2 Mn1 N4 92.54(7) 4 . ?
O2 Mn1 N5 174.51(7) 4 . ?
O2 Mn1 O6 85.48(5) 4 . ?
O4 Mn1 N4 99.62(7) . . ?
O4 Mn1 N5 89.72(7) . . ?
O4 Mn1 O2 90.51(6) . 4 ?
O4 Mn1 O6 87.12(6) . . ?
O4 Mn1 O7 171.57(6) . . ?
O7 Mn1 N4 88.73(7) . . ?
O7 Mn1 N5 91.01(7) . . ?
O7 Mn1 O2 87.97(7) . 4 ?
O7 Mn1 O6 84.49(6) . . ?
C3 N1 C2 105.0(2) . . ?
C1 N2 C4 127.3(2) . . ?
C3 N2 C1 105.4(2) . . ?
C3 N2 C4 127.3(2) . . ?
C10 N3 C7 125.3(2) . . ?
C10 N3 C11 105.9(2) . . ?
C11 N3 C7 128.8(2) . . ?
C10 N4 C12 104.8(2) . . ?
C10 N4 Mn1 118.31(16) . . ?
C12 N4 Mn1 136.82(16) . . ?
C13 N5 Mn1 130.01(16) . . ?
C15 N5 C13 104.7(2) . . ?
C15 N5 Mn1 124.96(16) . . ?
C14 N6 C16 127.9(2) . . ?
C15 N6 C14 105.9(2) . . ?
C15 N6 C16 126.2(2) . . ?
C27 N7 C27 120.0(3) . 2_655 ?
C19 O2 Mn1 133.46(14) . 4_545 ?
C20 O4 Mn1 132.83(15) . . ?
Mn1 O6 Mn1 131.63(9) . 2 ?
Mn1 O6 H6A 117.8 2 . ?
Mn1 O6 H6A 91.7 . . ?
Mn1 O7 H7A 121.8 . . ?
Mn1 O7 H7B 118.7 . . ?
H7A O7 H7B 114.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
