# 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 1426939'
_audit_update_record             
;
2015-12-26 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;
_audit_creation_date             2015-12-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C46 H32 Co N4 O8'
_chemical_formula_sum            'C46 H32 Co N4 O8'
_chemical_formula_weight         827.69
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.7060(8)
_cell_length_b                   9.8389(9)
_cell_length_c                   20.4971(18)
_cell_angle_alpha                91.899(1)
_cell_angle_beta                 92.021(1)
_cell_angle_gamma                109.147(2)
_cell_volume                     1845.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1364
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.689
_cell_measurement_theta_min      2.892
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.8967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.4891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             855.1210
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.1513
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11965
_diffrn_reflns_theta_full        25.0195
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.74
_diffrn_ambient_temperature      298.15
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9850
_diffrn_measured_fraction_theta_max 0.9850
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                3186
_reflns_number_total             6435
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.8493
_refine_diff_density_min         -0.6783
_refine_diff_density_rms         0.1362
_refine_ls_d_res_high            0.8403
_refine_ls_d_res_low             7.4251
_refine_ls_goodness_of_fit_ref   0.9893
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     534
_refine_ls_number_reflns         6435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      0.9893
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0018P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0853
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O4(H4), O8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C17(H17), C18(H18),
 C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38),
 C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.0 0.5 0.0 0.0219(2) Uani 1.000000 2 S T P
O1 O 0.1789(3) 0.6836(3) 0.01684(14) 0.0257(8) Uani 1.000000 1 . . .
N1 N 0.0195(4) 0.4346(4) 0.10004(17) 0.0245(10) Uani 1.000000 1 . . .
C1 C 0.3141(5) 0.7112(5) 0.0246(2) 0.0208(11) Uani 1.000000 1 . . .
Co2 Co 0.5 0.5 0.0 0.0224(2) Uani 1.000000 2 S T P
O2 O 0.3791(3) 0.6229(3) 0.03664(13) 0.0244(8) Uani 1.000000 1 . . .
N2 N 0.2366(6) 0.2345(6) 0.5292(2) 0.0624(15) Uani 1.000000 1 . . .
C2 C 0.3882(5) 0.9244(4) -0.0420(2) 0.0216(11) Uani 1.000000 1 . . .
H2 H 0.3103(5) 0.8725(4) -0.0703(2) 0.0259(13) Uiso 1.000000 1 R . .
O3 O 0.5009(5) 0.7097(5) 0.3551(2) 0.1004(17) Uani 1.000000 1 . . .
N3 N 0.5192(4) 0.4335(4) 0.09820(18) 0.0261(10) Uani 1.000000 1 . . .
C3 C 0.4073(5) 0.8650(4) 0.0164(2) 0.0184(11) Uani 1.000000 1 . . .
O4 O 0.7328(4) 0.8361(4) 0.34938(17) 0.0865(14) Uani 1.000000 1 . . .
H4 H 0.7374(4) 0.8095(4) 0.38819(17) 0.130(2) Uiso 1.000000 1 R . .
N4 N 0.7378(7) 0.1814(7) 0.5156(3) 0.0848(19) Uani 1.000000 1 . . .
C4 C 0.5216(5) 0.9433(5) 0.0609(2) 0.0212(11) Uani 1.000000 1 . . .
O5 O 0.1345(3) 0.3920(3) -0.03308(13) 0.0239(8) Uani 1.000000 1 . . .
C5 C 0.5408(5) 0.8979(5) 0.1281(2) 0.0243(12) Uani 1.000000 1 . . .
O6 O 0.3200(3) 0.3110(3) -0.01624(13) 0.0239(8) Uani 1.000000 1 . . .
C6 C 0.4210(5) 0.8303(4) 0.1648(2) 0.0318(11) Uani 1.000000 1 . . .
H6 H 0.3269(5) 0.8086(4) 0.1463(2) 0.0381(13) Uiso 1.000000 1 R . .
O7 O -0.0641(6) 0.3037(5) -0.35138(19) 0.0970(18) Uani 1.000000 1 . . .
C7 C 0.4412(5) 0.7954(5) 0.2285(2) 0.0383(12) Uani 1.000000 1 . . .
H7 H 0.3604(5) 0.7493(5) 0.2522(2) 0.0460(14) Uiso 1.000000 1 R . .
O8 O -0.1995(5) 0.0761(4) -0.36887(17) 0.0881(15) Uani 1.000000 1 . . .
H8 H -0.1969(5) 0.1180(4) -0.40465(17) 0.132(2) Uiso 1.000000 1 R . .
C8 C 0.5811(6) 0.8285(5) 0.2575(2) 0.0371(14) Uani 1.000000 1 . . .
C9 C 0.7003(5) 0.8979(5) 0.2214(2) 0.0387(12) Uani 1.000000 1 . . .
H9 H 0.7941(5) 0.9230(5) 0.2406(2) 0.0465(15) Uiso 1.000000 1 R . .
C10 C 0.6808(5) 0.9298(4) 0.15747(19) 0.0309(11) Uani 1.000000 1 . . .
H10 H 0.7619(5) 0.9733(4) 0.13351(19) 0.0371(13) Uiso 1.000000 1 R . .
C11 C 0.5989(7) 0.7862(6) 0.3261(3) 0.0508(17) Uani 1.000000 1 . . .
C12 C 0.1855(5) 0.2932(5) -0.02322(19) 0.0180(11) Uani 1.000000 1 . . .
C13 C 0.0970(5) 0.0863(5) 0.0450(2) 0.0250(12) Uani 1.000000 1 . . .
H13 H 0.1648(5) 0.1464(5) 0.0755(2) 0.0300(14) Uiso 1.000000 1 R . .
C14 C 0.0843(5) 0.1403(4) -0.0161(2) 0.0201(11) Uani 1.000000 1 . . .
C15 C -0.0161(5) 0.0510(5) -0.0642(2) 0.0225(11) Uani 1.000000 1 . . .
C16 C -0.0384(5) 0.0874(5) -0.1330(2) 0.0262(12) Uani 1.000000 1 . . .
C17 C -0.0909(5) -0.0223(5) -0.1816(2) 0.0427(13) Uani 1.000000 1 . . .
H17 H -0.1077(5) -0.1174(5) -0.1709(2) 0.0512(16) Uiso 1.000000 1 R . .
C18 C -0.1183(5) 0.0074(5) -0.2452(2) 0.0480(14) Uani 1.000000 1 . . .
H18 H -0.1573(5) -0.0686(5) -0.2759(2) 0.0577(17) Uiso 1.000000 1 R . .
C19 C -0.0894(6) 0.1458(6) -0.2642(2) 0.0380(14) Uani 1.000000 1 . . .
C20 C -0.0334(6) 0.2541(5) -0.2172(2) 0.0486(14) Uani 1.000000 1 . . .
H20 H -0.0097(6) 0.3493(5) -0.2288(2) 0.0584(17) Uiso 1.000000 1 R . .
C21 C -0.0114(5) 0.2260(5) -0.1533(2) 0.0442(14) Uani 1.000000 1 . . .
H21 H 0.0229(5) 0.3027(5) -0.1226(2) 0.0531(16) Uiso 1.000000 1 R . .
C22 C -0.1150(8) 0.1844(8) -0.3323(3) 0.0612(19) Uani 1.000000 1 . . .
C23 C -0.0962(5) 0.3808(4) 0.1356(2) 0.0309(11) Uani 1.000000 1 . . .
H23 H -0.1879(5) 0.3699(4) 0.1167(2) 0.0370(13) Uiso 1.000000 1 R . .
C24 C -0.0878(5) 0.3401(4) 0.1991(2) 0.0358(12) Uani 1.000000 1 . . .
H24 H -0.1725(5) 0.2991(4) 0.2211(2) 0.0430(14) Uiso 1.000000 1 R . .
C25 C 0.0489(6) 0.3607(5) 0.2299(2) 0.0331(13) Uani 1.000000 1 . . .
C26 C 0.1690(5) 0.4191(5) 0.1928(2) 0.0352(12) Uani 1.000000 1 . . .
H26 H 0.2625(5) 0.4365(5) 0.2112(2) 0.0423(14) Uiso 1.000000 1 R . .
C27 C 0.1511(5) 0.4514(4) 0.1289(2) 0.0304(11) Uani 1.000000 1 . . .
H27 H 0.2335(5) 0.4864(4) 0.1046(2) 0.0365(13) Uiso 1.000000 1 R . .
C28 C 0.1061(7) 0.1983(6) 0.4993(2) 0.0672(17) Uani 1.000000 1 . . .
H28 H 0.0262(7) 0.1453(6) 0.5219(2) 0.081(2) Uiso 1.000000 1 R . .
C29 C 0.0810(6) 0.2340(6) 0.4368(3) 0.0638(17) Uani 1.000000 1 . . .
H29 H -0.0135(6) 0.2034(6) 0.4181(3) 0.077(2) Uiso 1.000000 1 R . .
C30 C 0.1956(6) 0.3151(6) 0.4015(2) 0.0456(15) Uani 1.000000 1 . . .
C31 C 0.3333(6) 0.3543(6) 0.4336(2) 0.0606(17) Uani 1.000000 1 . . .
H31 H 0.4151(6) 0.4099(6) 0.4128(2) 0.073(2) Uiso 1.000000 1 R . .
C32 C 0.3485(7) 0.3111(6) 0.4956(3) 0.0649(18) Uani 1.000000 1 . . .
H32 H 0.4419(7) 0.3367(6) 0.5153(3) 0.078(2) Uiso 1.000000 1 R . .
C33 C 0.0609(6) 0.3222(5) 0.2977(2) 0.0469(15) Uani 1.000000 1 . . .
H33 H -0.0244(6) 0.2659(5) 0.3157(2) 0.0562(18) Uiso 1.000000 1 R . .
C34 C 0.1811(6) 0.3597(5) 0.3355(2) 0.0469(15) Uani 1.000000 1 . . .
H34 H 0.2651(6) 0.4208(5) 0.3183(2) 0.0562(18) Uiso 1.000000 1 R . .
C35 C 0.4693(4) 0.2942(5) 0.1121(2) 0.0316(11) Uani 1.000000 1 . . .
H35 H 0.4233(4) 0.2268(5) 0.0786(2) 0.0379(13) Uiso 1.000000 1 R . .
C36 C 0.4827(5) 0.2461(5) 0.1734(2) 0.0381(12) Uani 1.000000 1 . . .
H36 H 0.4447(5) 0.1483(5) 0.1807(2) 0.0457(14) Uiso 1.000000 1 R . .
C37 C 0.5528(6) 0.3430(6) 0.2243(2) 0.0378(14) Uani 1.000000 1 . . .
C38 C 0.6047(5) 0.4877(5) 0.2097(2) 0.0424(13) Uani 1.000000 1 . . .
H38 H 0.6523(5) 0.5573(5) 0.2421(2) 0.0509(16) Uiso 1.000000 1 R . .
C39 C 0.5856(5) 0.5276(5) 0.1473(2) 0.0381(12) Uani 1.000000 1 . . .
H39 H 0.6206(5) 0.6250(5) 0.1388(2) 0.0457(15) Uiso 1.000000 1 R . .
C40 C 0.6639(7) 0.0972(8) 0.4669(3) 0.088(2) Uani 1.000000 1 . . .
H40 H 0.6306(7) -0.0018(8) 0.4719(3) 0.106(3) Uiso 1.000000 1 R . .
C41 C 0.6335(7) 0.1484(7) 0.4088(3) 0.078(2) Uani 1.000000 1 . . .
H41 H 0.5781(7) 0.0846(7) 0.3758(3) 0.093(2) Uiso 1.000000 1 R . .
C42 C 0.6842(7) 0.2933(8) 0.3989(3) 0.0614(19) Uani 1.000000 1 . . .
C43 C 0.7658(8) 0.3835(7) 0.4487(3) 0.088(2) Uani 1.000000 1 . . .
H43 H 0.8048(8) 0.4822(7) 0.4436(3) 0.106(3) Uiso 1.000000 1 R . .
C44 C 0.7898(8) 0.3216(8) 0.5092(3) 0.086(2) Uani 1.000000 1 . . .
H44 H 0.8424(8) 0.3813(8) 0.5440(3) 0.103(3) Uiso 1.000000 1 R . .
C45 C 0.5736(6) 0.2884(6) 0.2886(2) 0.0512(16) Uani 1.000000 1 . . .
H45 H 0.5173(6) 0.1937(6) 0.2952(2) 0.0615(19) Uiso 1.000000 1 R . .
C46 C 0.6594(7) 0.3552(7) 0.3361(3) 0.0636(19) Uani 1.000000 1 . . .
H46 H 0.7115(7) 0.4519(7) 0.3312(3) 0.076(2) Uiso 1.000000 1 R . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.063(3) . ?
Co1 O1 2.063(3) 2_565 ?
Co1 N1 2.190(3) . ?
Co1 N1 2.190(3) 2_565 ?
Co1 O5 2.054(3) . ?
Co1 O5 2.054(3) 2_565 ?
O1 C1 1.252(5) . ?
N1 C23 1.329(5) . ?
N1 C27 1.345(5) . ?
C1 O2 1.256(4) . ?
C1 C3 1.505(6) . ?
Co2 O2 2.082(3) . ?
Co2 O2 2.082(3) 2_665 ?
Co2 N3 2.157(4) 2_665 ?
Co2 N3 2.157(4) . ?
Co2 O6 2.099(3) 2_665 ?
Co2 O6 2.099(3) . ?
N2 C28 1.320(6) . ?
N2 C32 1.331(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(6) . ?
C2 C4 1.386(6) 2_675 ?
O3 C11 1.194(7) . ?
N3 C35 1.340(5) . ?
N3 C39 1.337(5) . ?
C3 C4 1.406(5) . ?
O4 H4 0.8500 . ?
O4 C11 1.296(6) . ?
N4 C40 1.305(7) . ?
N4 C44 1.317(7) . ?
C4 C5 1.486(6) . ?
O5 C12 1.246(4) . ?
C5 C6 1.396(6) . ?
C5 C10 1.399(5) . ?
O6 C12 1.261(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(5) . ?
O7 C22 1.200(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.394(6) . ?
O8 H8 0.8500 . ?
O8 C22 1.304(6) . ?
C8 C9 1.388(6) . ?
C8 C11 1.500(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(5) . ?
C10 H10 0.9300 . ?
C12 C14 1.518(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(6) . ?
C13 C15 1.399(6) 2 ?
C14 C15 1.416(5) . ?
C15 C16 1.492(6) . ?
C16 C17 1.397(5) . ?
C16 C21 1.383(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(6) . ?
C19 C20 1.370(6) . ?
C19 C22 1.491(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.370(5) . ?
C21 H21 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.380(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.398(5) . ?
C25 C26 1.386(6) . ?
C25 C33 1.462(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.374(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(7) . ?
C30 C31 1.397(6) . ?
C30 C34 1.451(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.373(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.317(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.374(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.385(6) . ?
C37 C38 1.393(6) . ?
C37 C45 1.471(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.374(5) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.369(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.372(7) . ?
C42 C43 1.370(7) . ?
C42 C46 1.486(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.445(8) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.272(6) . ?
C46 H46 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.0 2_565 . ?
N1 Co1 O1 88.55(12) . 2_565 ?
N1 Co1 O1 88.55(12) 2_565 . ?
N1 Co1 O1 91.45(12) . . ?
N1 Co1 O1 91.45(12) 2_565 2_565 ?
N1 Co1 N1 180.0 2_565 . ?
O5 Co1 O1 90.32(10) . 2_565 ?
O5 Co1 O1 89.68(10) 2_565 2_565 ?
O5 Co1 O1 89.68(10) . . ?
O5 Co1 O1 90.32(10) 2_565 . ?
O5 Co1 N1 91.91(12) . . ?
O5 Co1 N1 88.09(12) . 2_565 ?
O5 Co1 N1 88.09(12) 2_565 . ?
O5 Co1 N1 91.91(12) 2_565 2_565 ?
O5 Co1 O5 180.0 2_565 . ?
C1 O1 Co1 135.8(3) . . ?
C23 N1 Co1 122.1(3) . . ?
C27 N1 Co1 120.9(3) . . ?
C27 N1 C23 116.9(4) . . ?
O2 C1 O1 126.6(4) . . ?
C3 C1 O1 116.3(4) . . ?
C3 C1 O2 117.1(4) . . ?
O2 Co2 O2 180.0 2_665 . ?
N3 Co2 O2 92.44(12) . 2_665 ?
N3 Co2 O2 92.44(12) 2_665 . ?
N3 Co2 O2 87.56(12) . . ?
N3 Co2 O2 87.56(12) 2_665 2_665 ?
N3 Co2 N3 180.0 2_665 . ?
O6 Co2 O2 85.03(10) . 2_665 ?
O6 Co2 O2 94.97(10) 2_665 2_665 ?
O6 Co2 O2 94.97(10) . . ?
O6 Co2 O2 85.03(10) 2_665 . ?
O6 Co2 N3 87.44(12) . . ?
O6 Co2 N3 92.56(12) . 2_665 ?
O6 Co2 N3 92.56(12) 2_665 . ?
O6 Co2 N3 87.44(12) 2_665 2_665 ?
O6 Co2 O6 180.0 2_665 . ?
Co2 O2 C1 146.7(3) . . ?
C32 N2 C28 116.4(5) . . ?
C3 C2 H2 118.1(3) . . ?
C4 C2 H2 118.1(3) 2_675 . ?
C4 C2 C3 123.8(4) 2_675 . ?
C35 N3 Co2 121.0(3) . 2_665 ?
C39 N3 Co2 122.0(3) . 2_665 ?
C39 N3 C35 116.9(4) . . ?
C2 C3 C1 116.8(4) . . ?
C4 C3 C1 123.7(4) . . ?
C4 C3 C2 119.1(4) . . ?
C11 O4 H4 109.5 . . ?
C44 N4 C40 119.8(6) . . ?
C3 C4 C2 117.0(4) . 2_675 ?
C5 C4 C2 119.3(4) . 2_675 ?
C5 C4 C3 123.5(4) . . ?
C12 O5 Co1 145.9(3) . . ?
C6 C5 C4 121.4(4) . . ?
C10 C5 C4 120.3(4) . . ?
C10 C5 C6 118.3(4) . . ?
C12 O6 Co2 130.6(3) . . ?
H6 C6 C5 119.8(3) . . ?
C7 C6 C5 120.5(4) . . ?
C7 C6 H6 119.8(3) . . ?
H7 C7 C6 119.6(3) . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.6(3) . . ?
C22 O8 H8 99.0 . . ?
C9 C8 C7 118.9(4) . . ?
C11 C8 C7 119.3(5) . . ?
C11 C8 C9 121.8(5) . . ?
H9 C9 C8 119.7(3) . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.7(3) . . ?
C9 C10 C5 121.0(4) . . ?
H10 C10 C5 119.5(3) . . ?
H10 C10 C9 119.5(3) . . ?
O4 C11 O3 123.6(5) . . ?
C8 C11 O3 123.4(6) . . ?
C8 C11 O4 112.9(6) . . ?
O6 C12 O5 124.2(4) . . ?
C14 C12 O5 120.4(4) . . ?
C14 C12 O6 115.4(4) . . ?
C14 C13 H13 117.3(3) . . ?
C15 C13 H13 117.3(3) 2 . ?
C15 C13 C14 125.3(4) 2 . ?
C13 C14 C12 113.9(4) . . ?
C15 C14 C12 127.1(4) . . ?
C15 C14 C13 119.0(4) . . ?
C14 C15 C13 115.7(4) . 2 ?
C16 C15 C13 117.9(4) . 2 ?
C16 C15 C14 126.4(4) . . ?
C17 C16 C15 120.0(4) . . ?
C21 C16 C15 124.4(4) . . ?
C21 C16 C17 115.7(4) . . ?
H17 C17 C16 119.3(3) . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H17 119.3(3) . . ?
H18 C18 C17 119.1(3) . . ?
C19 C18 C17 121.7(4) . . ?
C19 C18 H18 119.1(3) . . ?
C20 C19 C18 117.1(4) . . ?
C22 C19 C18 124.1(5) . . ?
C22 C19 C20 118.8(5) . . ?
H20 C20 C19 119.1(3) . . ?
C21 C20 C19 121.8(4) . . ?
C21 C20 H20 119.1(3) . . ?
C20 C21 C16 122.2(4) . . ?
H21 C21 C16 118.9(3) . . ?
H21 C21 C20 118.9(3) . . ?
O8 C22 O7 123.2(6) . . ?
C19 C22 O7 123.4(6) . . ?
C19 C22 O8 113.4(6) . . ?
H23 C23 N1 118.2(2) . . ?
C24 C23 N1 123.7(4) . . ?
C24 C23 H23 118.2(3) . . ?
H24 C24 C23 120.2(3) . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.2(3) . . ?
C26 C25 C24 116.2(4) . . ?
C33 C25 C24 120.7(5) . . ?
C33 C25 C26 123.1(5) . . ?
H26 C26 C25 119.7(3) . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7(3) . . ?
C26 C27 N1 122.9(4) . . ?
H27 C27 N1 118.6(2) . . ?
H27 C27 C26 118.6(3) . . ?
H28 C28 N2 117.9(3) . . ?
C29 C28 N2 124.1(6) . . ?
C29 C28 H28 117.9(4) . . ?
H29 C29 C28 119.8(4) . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.8(3) . . ?
C31 C30 C29 115.4(5) . . ?
C34 C30 C29 124.8(5) . . ?
C34 C30 C31 119.8(6) . . ?
H31 C31 C30 119.9(3) . . ?
C32 C31 C30 120.3(6) . . ?
C32 C31 H31 119.9(4) . . ?
C31 C32 N2 123.5(6) . . ?
H32 C32 N2 118.3(3) . . ?
H32 C32 C31 118.3(4) . . ?
H33 C33 C25 116.9(3) . . ?
C34 C33 C25 126.2(5) . . ?
C34 C33 H33 116.9(3) . . ?
C33 C34 C30 126.6(6) . . ?
H34 C34 C30 116.7(3) . . ?
H34 C34 C33 116.7(3) . . ?
H35 C35 N3 118.4(2) . . ?
C36 C35 N3 123.2(4) . . ?
C36 C35 H35 118.4(3) . . ?
H36 C36 C35 119.9(3) . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 119.9(3) . . ?
C38 C37 C36 116.5(4) . . ?
C45 C37 C36 119.2(5) . . ?
C45 C37 C38 124.2(5) . . ?
H38 C38 C37 120.0(3) . . ?
C39 C38 C37 119.9(4) . . ?
C39 C38 H38 120.0(3) . . ?
C38 C39 N3 123.3(4) . . ?
H39 C39 N3 118.4(2) . . ?
H39 C39 C38 118.4(3) . . ?
H40 C40 N4 118.6(4) . . ?
C41 C40 N4 122.7(7) . . ?
C41 C40 H40 118.6(4) . . ?
H41 C41 C40 119.8(4) . . ?
C42 C41 C40 120.4(6) . . ?
C42 C41 H41 119.8(4) . . ?
C43 C42 C41 117.9(6) . . ?
C46 C42 C41 123.0(6) . . ?
C46 C42 C43 119.0(6) . . ?
H43 C43 C42 120.8(4) . . ?
C44 C43 C42 118.4(6) . . ?
C44 C43 H43 120.8(4) . . ?
C43 C44 N4 120.7(6) . . ?
H44 C44 N4 119.7(4) . . ?
H44 C44 C43 119.7(4) . . ?
H45 C45 C37 116.1(3) . . ?
C46 C45 C37 127.8(6) . . ?
C46 C45 H45 116.1(4) . . ?
C45 C46 C42 126.1(6) . . ?
H46 C46 C42 116.9(4) . . ?
H46 C46 C45 116.9(4) . . ?

_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_Complex2
_database_code_depnum_ccdc_archive 'CCDC 1426940'
_audit_update_record             
;
2015-12-11 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 Co2 N4 O9'
_chemical_formula_sum            'C38 H32 Co2 N4 O9'
_chemical_formula_weight         806.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.2805(7)
_cell_length_b                   10.7128(8)
_cell_length_c                   17.9162(15)
_cell_angle_alpha                103.410(2)
_cell_angle_beta                 102.141(2)
_cell_angle_gamma                94.2650(10)
_cell_volume                     1679.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1534
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7937
_exptl_absorpt_correction_T_max  0.8929
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            8607
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.1118
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5852
_reflns_number_gt                3319
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0010P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5852
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.38433(7) 0.49511(5) 0.71481(4) 0.03433(19) Uani 1 1 d . . .
O1 O 0.4316(3) 0.3239(2) 0.73032(17) 0.0345(8) Uani 1 1 d . . .
N1 N 0.2437(4) 0.4191(3) 0.6054(2) 0.0299(10) Uani 1 1 d . . .
C1 C 0.5480(5) 0.2938(4) 0.7689(3) 0.0278(11) Uani 1 1 d . . .
Co2 Co 0.72705(7) 0.55202(5) 0.80325(4) 0.0350(2) Uani 1 1 d . . .
O2 O 0.6639(3) 0.3688(2) 0.80766(17) 0.0306(8) Uani 1 1 d . . .
N2 N -0.0413(4) 0.1209(3) 0.3385(2) 0.0411(11) Uani 1 1 d . . .
C2 C 0.5504(4) 0.1518(4) 0.7647(3) 0.0244(11) Uani 1 1 d . . .
O3 O 0.9389(3) 0.5412(3) 0.79098(19) 0.0619(11) Uani 1 1 d . . .
H3A H 0.9130 0.4905 0.7450 0.074 Uiso 1 1 d R . .
H3B H 1.0281 0.5769 0.8011 0.074 Uiso 1 1 d R . .
N3 N -0.0250(4) -0.0974(3) 0.2123(2) 0.0398(11) Uani 1 1 d . . .
C3 C 0.5118(4) 0.0688(4) 0.6893(3) 0.0280(11) Uani 1 1 d . . .
H3 H 0.4835 0.1032 0.6461 0.034 Uiso 1 1 calc R . .
O4 O 0.6787(3) -0.2808(2) 0.77862(18) 0.0327(8) Uani 1 1 d . . .
N4 N -0.1958(4) -0.3713(3) -0.0744(2) 0.0314(10) Uani 1 1 d . . .
C4 C 0.5143(4) -0.0649(4) 0.6766(3) 0.0252(11) Uani 1 1 d . . .
O5 O 0.4473(3) -0.3304(2) 0.70141(17) 0.0310(8) Uani 1 1 d . . .
C5 C 0.5618(4) -0.1121(4) 0.7419(2) 0.0240(11) Uani 1 1 d . . .
O6 O 0.5153(3) 0.4300(3) 1.16234(18) 0.0381(8) Uani 1 1 d . . .
C6 C 0.5641(5) -0.2533(4) 0.7397(3) 0.0277(11) Uani 1 1 d . . .
O7 O 0.7517(3) 0.4214(3) 1.20412(19) 0.0481(9) Uani 1 1 d . . .
C7 C 0.6009(4) -0.0286(4) 0.8164(3) 0.0282(11) Uani 1 1 d . . .
H7 H 0.6342 -0.0619 0.8595 0.034 Uiso 1 1 calc R . .
O8 O 0.3510(3) -0.4633(3) 0.32463(18) 0.0420(9) Uani 1 1 d . . .
C8 C 0.5923(4) 0.1040(4) 0.8294(3) 0.0257(11) Uani 1 1 d . . .
O9 O 0.1478(4) -0.3654(3) 0.3314(2) 0.0669(12) Uani 1 1 d . . .
C9 C 0.6161(5) 0.1850(4) 0.9116(2) 0.0255(11) Uani 1 1 d . . .
C10 C 0.7270(5) 0.1724(4) 0.9731(3) 0.0376(13) Uani 1 1 d . . .
H10 H 0.7948 0.1149 0.9625 0.045 Uiso 1 1 calc R . .
C11 C 0.7405(5) 0.2423(4) 1.0499(3) 0.0373(13) Uani 1 1 d . . .
H11 H 0.8192 0.2348 1.0897 0.045 Uiso 1 1 calc R . .
C12 C 0.6363(5) 0.3238(4) 1.0673(3) 0.0302(12) Uani 1 1 d . . .
C13 C 0.6363(6) 0.3938(4) 1.1488(3) 0.0349(12) Uani 1 1 d . . .
C14 C 0.5245(5) 0.3355(4) 1.0059(3) 0.0348(12) Uani 1 1 d . . .
H14 H 0.4535 0.3895 1.0167 0.042 Uiso 1 1 calc R . .
C15 C 0.5156(5) 0.2691(4) 0.9293(3) 0.0314(12) Uani 1 1 d . . .
H15 H 0.4409 0.2811 0.8890 0.038 Uiso 1 1 calc R . .
C16 C 0.4613(5) -0.1461(4) 0.5937(3) 0.0282(11) Uani 1 1 d . . .
C17 C 0.5313(5) -0.2499(4) 0.5641(3) 0.0325(12) Uani 1 1 d . . .
H17 H 0.6146 -0.2705 0.5956 0.039 Uiso 1 1 calc R . .
C18 C 0.4752(5) -0.3238(4) 0.4858(3) 0.0358(12) Uani 1 1 d . . .
H18 H 0.5238 -0.3919 0.4653 0.043 Uiso 1 1 calc R . .
C19 C 0.3504(5) -0.2970(4) 0.4394(3) 0.0352(12) Uani 1 1 d . . .
C20 C 0.2775(6) -0.3822(4) 0.3583(3) 0.0401(13) Uani 1 1 d . . .
C21 C 0.2837(5) -0.1926(4) 0.4703(3) 0.0494(15) Uani 1 1 d . . .
H21 H 0.1994 -0.1726 0.4392 0.059 Uiso 1 1 calc R . .
C22 C 0.3387(5) -0.1178(4) 0.5454(3) 0.0461(15) Uani 1 1 d . . .
H22 H 0.2927 -0.0468 0.5641 0.055 Uiso 1 1 calc R . .
C23 C 0.1735(5) 0.2970(4) 0.5830(3) 0.0431(14) Uani 1 1 d . . .
H23 H 0.1831 0.2481 0.6200 0.052 Uiso 1 1 calc R . .
C24 C 0.0883(5) 0.2410(5) 0.5080(3) 0.0466(14) Uani 1 1 d . . .
H24 H 0.0434 0.1558 0.4951 0.056 Uiso 1 1 calc R . .
C25 C 0.0697(5) 0.3109(4) 0.4526(3) 0.0373(13) Uani 1 1 d . . .
C26 C -0.0261(5) 0.2603(4) 0.3697(3) 0.0477(15) Uani 1 1 d . . .
H26A H -0.1244 0.2859 0.3690 0.057 Uiso 1 1 calc R . .
H26B H 0.0158 0.3015 0.3348 0.057 Uiso 1 1 calc R . .
C27 C 0.0997(5) 0.0813(4) 0.3251(3) 0.0469(15) Uani 1 1 d . . .
H27A H 0.1733 0.1024 0.3750 0.056 Uiso 1 1 calc R . .
H27B H 0.1345 0.1280 0.2906 0.056 Uiso 1 1 calc R . .
C28 C 0.0823(5) -0.0615(4) 0.2884(3) 0.0462(14) Uani 1 1 d . . .
H28A H 0.1778 -0.0866 0.2813 0.055 Uiso 1 1 calc R . .
H28B H 0.0496 -0.1079 0.3236 0.055 Uiso 1 1 calc R . .
C29 C -0.1666(5) -0.0595(4) 0.2253(3) 0.0501(15) Uani 1 1 d . . .
H29A H -0.2004 -0.1060 0.2603 0.060 Uiso 1 1 calc R . .
H29B H -0.2403 -0.0820 0.1755 0.060 Uiso 1 1 calc R . .
C30 C -0.1510(5) 0.0850(4) 0.2616(3) 0.0479(15) Uani 1 1 d . . .
H30A H -0.1192 0.1314 0.2262 0.057 Uiso 1 1 calc R . .
H30B H -0.2465 0.1094 0.2691 0.057 Uiso 1 1 calc R . .
C31 C -0.0358(5) -0.2369(4) 0.1774(3) 0.0526(15) Uani 1 1 d . . .
H31A H -0.0981 -0.2823 0.2025 0.063 Uiso 1 1 calc R . .
H31B H 0.0625 -0.2633 0.1890 0.063 Uiso 1 1 calc R . .
C32 C -0.0978(5) -0.2778(4) 0.0899(3) 0.0351(12) Uani 1 1 d . . .
C33 C -0.1299(5) -0.4078(4) 0.0538(3) 0.0405(13) Uani 1 1 d . . .
H33 H -0.1189 -0.4673 0.0844 0.049 Uiso 1 1 calc R . .
C34 C -0.1777(5) -0.4511(4) -0.0263(3) 0.0351(12) Uani 1 1 d . . .
H34 H -0.1986 -0.5398 -0.0486 0.042 Uiso 1 1 calc R . .
C35 C -0.1673(5) -0.2458(4) -0.0390(3) 0.0457(14) Uani 1 1 d . . .
H35 H -0.1806 -0.1876 -0.0704 0.055 Uiso 1 1 calc R . .
C36 C -0.1192(5) -0.1967(4) 0.0412(3) 0.0449(14) Uani 1 1 d . . .
H36 H -0.1012 -0.1076 0.0624 0.054 Uiso 1 1 calc R . .
C37 C 0.1426(5) 0.4355(4) 0.4754(3) 0.0376(13) Uani 1 1 d . . .
H37 H 0.1356 0.4857 0.4392 0.045 Uiso 1 1 calc R . .
C38 C 0.2251(5) 0.4856(4) 0.5508(3) 0.0312(12) Uani 1 1 d . . .
H38 H 0.2707 0.5707 0.5645 0.037 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
Co1 O1 1.984(3) . ?
Co1 O5 2.000(3) 1_565 ?
Co1 N1 2.058(3) . ?
Co1 O6 2.136(3) 2_667 ?
Co1 O7 2.200(3) 2_667 ?
O1 C1 1.261(5) . ?
N1 C38 1.329(5) . ?
N1 C23 1.348(5) . ?
C1 O2 1.258(4) . ?
C1 C2 1.507(5) . ?
Co2 O4 2.002(3) 1_565 ?
Co2 O2 2.030(3) . ?
Co2 O3 2.032(3) . ?
Co2 N4 2.100(4) 1_666 ?
Co2 O8 2.206(3) 2_656 ?
N2 C26 1.453(5) . ?
N2 C27 1.455(5) . ?
N2 C30 1.478(5) . ?
C2 C8 1.369(6) . ?
C2 C3 1.391(5) . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8500 . ?
N3 C29 1.453(5) . ?
N3 C28 1.459(5) . ?
N3 C31 1.467(5) . ?
C3 C4 1.400(5) . ?
C3 H3 0.9300 . ?
O4 C6 1.239(5) . ?
O4 Co2 2.002(3) 1_545 ?
N4 C35 1.327(5) . ?
N4 C34 1.343(5) . ?
N4 Co2 2.100(4) 1_444 ?
C4 C5 1.383(6) . ?
C4 C16 1.494(5) . ?
O5 C6 1.272(4) . ?
O5 Co1 2.000(3) 1_545 ?
C5 C7 1.381(5) . ?
C5 C6 1.505(5) . ?
O6 C13 1.267(5) . ?
O6 Co1 2.136(3) 2_667 ?
O7 C13 1.260(5) . ?
O7 Co1 2.200(3) 2_667 ?
C7 C8 1.396(5) . ?
C7 H7 0.9300 . ?
O8 C20 1.266(5) . ?
O8 Co2 2.206(3) 2_656 ?
C8 C9 1.487(5) . ?
O9 C20 1.241(5) . ?
C9 C15 1.379(5) . ?
C9 C10 1.380(5) . ?
C10 C11 1.380(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(6) . ?
C11 H11 0.9300 . ?
C12 C14 1.380(5) . ?
C12 C13 1.479(6) . ?
C14 C15 1.373(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C22 1.377(5) . ?
C16 C17 1.385(5) . ?
C17 C18 1.408(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.367(6) . ?
C18 H18 0.9300 . ?
C19 C21 1.378(6) . ?
C19 C20 1.511(6) . ?
C21 C22 1.365(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.378(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.366(6) . ?
C24 H24 0.9300 . ?
C25 C37 1.379(5) . ?
C25 C26 1.514(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.500(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.516(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.499(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C36 1.364(6) . ?
C32 C33 1.374(5) . ?
C33 C34 1.366(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.373(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.365(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O5 150.52(13) . 1_565 ?
O1 Co1 N1 94.22(13) . . ?
O5 Co1 N1 98.62(13) 1_565 . ?
O1 Co1 O6 86.27(12) . 2_667 ?
O5 Co1 O6 87.06(11) 1_565 2_667 ?
N1 Co1 O6 166.87(14) . 2_667 ?
O1 Co1 O7 110.00(13) . 2_667 ?
O5 Co1 O7 91.30(12) 1_565 2_667 ?
N1 Co1 O7 107.46(13) . 2_667 ?
O6 Co1 O7 60.35(11) 2_667 2_667 ?
C1 O1 Co1 129.9(3) . . ?
C38 N1 C23 116.1(4) . . ?
C38 N1 Co1 121.3(3) . . ?
C23 N1 Co1 122.4(3) . . ?
O2 C1 O1 126.8(4) . . ?
O2 C1 C2 116.9(4) . . ?
O1 C1 C2 116.2(4) . . ?
O4 Co2 O2 151.03(12) 1_565 . ?
O4 Co2 O3 104.46(13) 1_565 . ?
O2 Co2 O3 101.45(12) . . ?
O4 Co2 N4 95.99(13) 1_565 1_666 ?
O2 Co2 N4 96.42(13) . 1_666 ?
O3 Co2 N4 90.76(13) . 1_666 ?
O4 Co2 O8 86.50(12) 1_565 2_656 ?
O2 Co2 O8 81.45(11) . 2_656 ?
O3 Co2 O8 88.39(13) . 2_656 ?
N4 Co2 O8 177.49(13) 1_666 2_656 ?
C1 O2 Co2 128.6(3) . . ?
C26 N2 C27 110.3(3) . . ?
C26 N2 C30 108.6(4) . . ?
C27 N2 C30 108.0(4) . . ?
C8 C2 C3 120.4(4) . . ?
C8 C2 C1 123.7(4) . . ?
C3 C2 C1 115.9(4) . . ?
Co2 O3 H3A 94.3 . . ?
Co2 O3 H3B 149.1 . . ?
H3A O3 H3B 111.7 . . ?
C29 N3 C28 107.8(4) . . ?
C29 N3 C31 111.8(4) . . ?
C28 N3 C31 109.8(4) . . ?
C2 C3 C4 121.9(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C6 O4 Co2 130.7(3) . 1_545 ?
C35 N4 C34 115.7(4) . . ?
C35 N4 Co2 124.3(3) . 1_444 ?
C34 N4 Co2 119.9(3) . 1_444 ?
C5 C4 C3 117.5(4) . . ?
C5 C4 C16 124.9(4) . . ?
C3 C4 C16 117.5(4) . . ?
C6 O5 Co1 127.4(3) . 1_545 ?
C7 C5 C4 119.9(4) . . ?
C7 C5 C6 115.3(4) . . ?
C4 C5 C6 124.6(4) . . ?
C13 O6 Co1 91.4(3) . 2_667 ?
O4 C6 O5 127.0(4) . . ?
O4 C6 C5 115.6(4) . . ?
O5 C6 C5 117.3(4) . . ?
C13 O7 Co1 88.7(3) . 2_667 ?
C5 C7 C8 122.6(4) . . ?
C5 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C20 O8 Co2 119.1(3) . 2_656 ?
C2 C8 C7 117.5(4) . . ?
C2 C8 C9 122.7(4) . . ?
C7 C8 C9 119.5(4) . . ?
C15 C9 C10 117.6(4) . . ?
C15 C9 C8 118.9(4) . . ?
C10 C9 C8 123.2(4) . . ?
C11 C10 C9 122.1(4) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C14 C12 C11 118.2(4) . . ?
C14 C12 C13 118.9(4) . . ?
C11 C12 C13 122.9(4) . . ?
O7 C13 O6 119.3(5) . . ?
O7 C13 C12 122.7(5) . . ?
O6 C13 C12 118.0(4) . . ?
C15 C14 C12 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C12 C14 H14 119.2 . . ?
C14 C15 C9 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C9 C15 H15 119.6 . . ?
C22 C16 C17 118.8(4) . . ?
C22 C16 C4 119.2(4) . . ?
C17 C16 C4 122.0(4) . . ?
C16 C17 C18 119.4(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C21 118.3(4) . . ?
C18 C19 C20 122.6(4) . . ?
C21 C19 C20 118.9(4) . . ?
O9 C20 O8 126.3(5) . . ?
O9 C20 C19 115.2(4) . . ?
O8 C20 C19 118.5(5) . . ?
C22 C21 C19 121.5(5) . . ?
C22 C21 H21 119.3 . . ?
C19 C21 H21 119.3 . . ?
C21 C22 C16 120.9(4) . . ?
C21 C22 H22 119.5 . . ?
C16 C22 H22 119.5 . . ?
N1 C23 C24 123.3(5) . . ?
N1 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C37 116.7(4) . . ?
C24 C25 C26 124.1(4) . . ?
C37 C25 C26 119.2(5) . . ?
N2 C26 C25 114.9(4) . . ?
N2 C26 H26A 108.5 . . ?
C25 C26 H26A 108.5 . . ?
N2 C26 H26B 108.5 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
N2 C27 C28 110.5(4) . . ?
N2 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
N2 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
N3 C28 C27 111.5(4) . . ?
N3 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
N3 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
N3 C29 C30 110.3(4) . . ?
N3 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
N3 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
N2 C30 C29 110.5(4) . . ?
N2 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
N2 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
N3 C31 C32 114.4(4) . . ?
N3 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
N3 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C36 C32 C33 116.0(5) . . ?
C36 C32 C31 125.6(4) . . ?
C33 C32 C31 118.3(5) . . ?
C34 C33 C32 121.0(5) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
N4 C34 C33 123.0(4) . . ?
N4 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
N4 C35 C36 123.9(5) . . ?
N4 C35 H35 118.1 . . ?
C36 C35 H35 118.1 . . ?
C32 C36 C35 120.4(4) . . ?
C32 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C25 120.6(4) . . ?
C38 C37 H37 119.7 . . ?
C25 C37 H37 119.7 . . ?
N1 C38 C37 123.4(4) . . ?
N1 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Co1 O1 C1 34.6(5) 1_565 . . . ?
N1 Co1 O1 C1 150.4(4) . . . . ?
O6 Co1 O1 C1 -42.7(4) 2_667 . . . ?
O7 Co1 O1 C1 -99.3(4) 2_667 . . . ?
O1 Co1 N1 C38 -150.8(3) . . . . ?
O5 Co1 N1 C38 2.5(4) 1_565 . . . ?
O6 Co1 N1 C38 117.5(6) 2_667 . . . ?
O7 Co1 N1 C38 96.7(3) 2_667 . . . ?
O1 Co1 N1 C23 24.5(3) . . . . ?
O5 Co1 N1 C23 177.9(3) 1_565 . . . ?
O6 Co1 N1 C23 -67.2(7) 2_667 . . . ?
O7 Co1 N1 C23 -88.0(3) 2_667 . . . ?
Co1 O1 C1 O2 0.1(7) . . . . ?
Co1 O1 C1 C2 -176.6(3) . . . . ?
O1 C1 O2 Co2 -15.3(7) . . . . ?
C2 C1 O2 Co2 161.5(3) . . . . ?
O4 Co2 O2 C1 22.8(5) 1_565 . . . ?
O3 Co2 O2 C1 -130.3(4) . . . . ?
N4 Co2 O2 C1 137.7(4) 1_666 . . . ?
O8 Co2 O2 C1 -43.7(4) 2_656 . . . ?
O2 C1 C2 C8 50.8(6) . . . . ?
O1 C1 C2 C8 -132.1(5) . . . . ?
O2 C1 C2 C3 -127.1(4) . . . . ?
O1 C1 C2 C3 50.0(6) . . . . ?
C8 C2 C3 C4 -0.1(7) . . . . ?
C1 C2 C3 C4 177.8(4) . . . . ?
C2 C3 C4 C5 -2.2(6) . . . . ?
C2 C3 C4 C16 176.1(4) . . . . ?
C3 C4 C5 C7 1.7(6) . . . . ?
C16 C4 C5 C7 -176.5(4) . . . . ?
C3 C4 C5 C6 176.7(4) . . . . ?
C16 C4 C5 C6 -1.5(7) . . . . ?
Co2 O4 C6 O5 -3.7(7) 1_545 . . . ?
Co2 O4 C6 C5 173.0(3) 1_545 . . . ?
Co1 O5 C6 O4 19.0(7) 1_545 . . . ?
Co1 O5 C6 C5 -157.6(3) 1_545 . . . ?
C7 C5 C6 O4 -49.8(5) . . . . ?
C4 C5 C6 O4 135.0(5) . . . . ?
C7 C5 C6 O5 127.2(4) . . . . ?
C4 C5 C6 O5 -48.0(6) . . . . ?
C4 C5 C7 C8 1.1(6) . . . . ?
C6 C5 C7 C8 -174.4(4) . . . . ?
C3 C2 C8 C7 2.8(6) . . . . ?
C1 C2 C8 C7 -174.9(4) . . . . ?
C3 C2 C8 C9 -172.0(4) . . . . ?
C1 C2 C8 C9 10.2(7) . . . . ?
C5 C7 C8 C2 -3.4(6) . . . . ?
C5 C7 C8 C9 171.7(4) . . . . ?
C2 C8 C9 C15 43.2(6) . . . . ?
C7 C8 C9 C15 -131.5(4) . . . . ?
C2 C8 C9 C10 -142.7(4) . . . . ?
C7 C8 C9 C10 42.6(6) . . . . ?
C15 C9 C10 C11 -1.2(7) . . . . ?
C8 C9 C10 C11 -175.4(4) . . . . ?
C9 C10 C11 C12 3.1(7) . . . . ?
C10 C11 C12 C14 -2.3(7) . . . . ?
C10 C11 C12 C13 175.0(4) . . . . ?
Co1 O7 C13 O6 4.4(4) 2_667 . . . ?
Co1 O7 C13 C12 -177.5(4) 2_667 . . . ?
Co1 O6 C13 O7 -4.6(4) 2_667 . . . ?
Co1 O6 C13 C12 177.2(3) 2_667 . . . ?
C14 C12 C13 O7 -157.9(4) . . . . ?
C11 C12 C13 O7 24.8(7) . . . . ?
C14 C12 C13 O6 20.2(6) . . . . ?
C11 C12 C13 O6 -157.1(4) . . . . ?
C11 C12 C14 C15 -0.2(7) . . . . ?
C13 C12 C14 C15 -177.6(4) . . . . ?
C12 C14 C15 C9 2.1(7) . . . . ?
C10 C9 C15 C14 -1.4(6) . . . . ?
C8 C9 C15 C14 173.1(4) . . . . ?
C5 C4 C16 C22 138.1(5) . . . . ?
C3 C4 C16 C22 -40.0(6) . . . . ?
C5 C4 C16 C17 -41.5(7) . . . . ?
C3 C4 C16 C17 140.3(4) . . . . ?
C22 C16 C17 C18 -0.3(7) . . . . ?
C4 C16 C17 C18 179.3(4) . . . . ?
C16 C17 C18 C19 -1.9(7) . . . . ?
C17 C18 C19 C21 2.4(7) . . . . ?
C17 C18 C19 C20 -173.4(4) . . . . ?
Co2 O8 C20 O9 16.4(7) 2_656 . . . ?
Co2 O8 C20 C19 -164.3(3) 2_656 . . . ?
C18 C19 C20 O9 162.9(5) . . . . ?
C21 C19 C20 O9 -12.9(7) . . . . ?
C18 C19 C20 O8 -16.5(7) . . . . ?
C21 C19 C20 O8 167.8(5) . . . . ?
C18 C19 C21 C22 -0.7(8) . . . . ?
C20 C19 C21 C22 175.2(5) . . . . ?
C19 C21 C22 C16 -1.5(8) . . . . ?
C17 C16 C22 C21 2.0(7) . . . . ?
C4 C16 C22 C21 -177.6(5) . . . . ?
C38 N1 C23 C24 0.8(7) . . . . ?
Co1 N1 C23 C24 -174.8(4) . . . . ?
N1 C23 C24 C25 -1.1(8) . . . . ?
C23 C24 C25 C37 1.6(8) . . . . ?
C23 C24 C25 C26 -177.6(5) . . . . ?
C27 N2 C26 C25 -68.5(6) . . . . ?
C30 N2 C26 C25 173.4(4) . . . . ?
C24 C25 C26 N2 -28.1(7) . . . . ?
C37 C25 C26 N2 152.7(4) . . . . ?
C26 N2 C27 C28 -176.6(4) . . . . ?
C30 N2 C27 C28 -58.1(5) . . . . ?
C29 N3 C28 C27 -59.5(5) . . . . ?
C31 N3 C28 C27 178.5(4) . . . . ?
N2 C27 C28 N3 60.5(6) . . . . ?
C28 N3 C29 C30 59.0(5) . . . . ?
C31 N3 C29 C30 179.8(4) . . . . ?
C26 N2 C30 C29 178.0(4) . . . . ?
C27 N2 C30 C29 58.4(5) . . . . ?
N3 C29 C30 N2 -60.4(6) . . . . ?
C29 N3 C31 C32 81.0(5) . . . . ?
C28 N3 C31 C32 -159.4(4) . . . . ?
N3 C31 C32 C36 11.7(7) . . . . ?
N3 C31 C32 C33 -171.7(4) . . . . ?
C36 C32 C33 C34 1.1(7) . . . . ?
C31 C32 C33 C34 -175.8(4) . . . . ?
C35 N4 C34 C33 -1.4(7) . . . . ?
Co2 N4 C34 C33 -179.1(3) 1_444 . . . ?
C32 C33 C34 N4 0.2(7) . . . . ?
C34 N4 C35 C36 1.3(7) . . . . ?
Co2 N4 C35 C36 178.9(4) 1_444 . . . ?
C33 C32 C36 C35 -1.2(7) . . . . ?
C31 C32 C36 C35 175.4(5) . . . . ?
N4 C35 C36 C32 0.0(8) . . . . ?
C24 C25 C37 C38 -1.9(7) . . . . ?
C26 C25 C37 C38 177.4(4) . . . . ?
C23 N1 C38 C37 -1.1(7) . . . . ?
Co1 N1 C38 C37 174.5(3) . . . . ?
C25 C37 C38 N1 1.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.077
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/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_Complex3
_database_code_depnum_ccdc_archive 'CCDC 1426941'
_audit_update_record             
;
2015-12-26 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;
_audit_creation_date             2015-12-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H32 Co N4 O12'
_chemical_formula_sum            'C38 H32 Co N4 O12'
_chemical_formula_weight         795.61
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   6.6150(5)
_cell_length_b                   10.2951(9)
_cell_length_c                   14.1409(12)
_cell_angle_alpha                111.300(2)
_cell_angle_beta                 92.619(1)
_cell_angle_gamma                96.173(1)
_cell_volume                     888.30(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1423
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.851
_cell_measurement_theta_min      3.106
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.9363
_exptl_absorpt_correction_T_min  0.9066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.4872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             411.5832
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5693
_diffrn_reflns_theta_full        25.0185
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.05
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.9825
_diffrn_measured_fraction_theta_max 0.9825
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              11
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2317
_reflns_number_total             3080
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.8108
_refine_diff_density_min         -0.5868
_refine_diff_density_rms         0.1019
_refine_ls_d_res_high            0.8403
_refine_ls_d_res_low             6.6792
_refine_ls_goodness_of_fit_ref   0.9988
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3080
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      0.9988
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1368
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Sof(O3')=Sof(O4')=Sof(H4')=1-FVAR(1)
 Sof(O3)=Sof(H3)=Sof(O4)=FVAR(1)
3.a Riding coordinates:
 O6(H6a,H6b)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b), C19(H19a,H19b)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16)
3.d Tetrahedral OH refined with riding coordinates:
 O3(H3), O4'(H4')
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Co1 Co 0.5 0.5 0.5 0.0255(2) Uani 1.000000 2 S T P .
O1 O 0.6560(3) 0.6814(2) 0.48909(17) 0.0300(6) Uani 1.000000 1 . . . .
O2 O 0.9552(4) 0.6983(2) 0.5733(2) 0.0443(7) Uani 1.000000 1 . . . .
O3 O 0.256(3) 0.521(3) 0.029(2) 0.043(5) Uani 0.45(6) 1 . . . 1
H3 H 0.378(3) 0.518(3) 0.036(2) 0.065(8) Uiso 0.45(6) 1 R . . 1
O3' O 0.248(4) 0.566(4) 0.0210(17) 0.061(5) Uani 0.55(6) 1 . . . 2
O4 O 0.023(4) 0.630(3) 0.1171(19) 0.055(5) Uani 0.45(6) 1 . . . 1
O4' O 0.020(3) 0.579(4) 0.1361(13) 0.061(5) Uani 0.55(6) 1 . . . 2
H4' H 0.021(3) 0.517(4) 0.1589(13) 0.092(8) Uiso 0.55(6) 1 R . . 2
O5 O 0.4496(5) 0.8662(3) 1.0278(2) 0.0629(9) Uani 1.000000 1 . . . .
O6 O 0.7661(3) 0.4527(2) 0.55968(18) 0.0354(6) Uani 1.000000 1 . . . .
H6a H 0.8611(3) 0.5196(2) 0.56849(18) 0.0425(7) Uiso 1.000000 1 R . . .
H6b H 0.8000(3) 0.3791(2) 0.51526(18) 0.0425(7) Uiso 1.000000 1 R . . .
N1 N 0.4449(4) 0.6247(3) 0.6539(2) 0.0317(7) Uani 1.000000 1 . . . .
N2 N 0.1346(6) 0.8989(4) 0.9812(2) 0.0573(10) Uani 1.000000 1 . . . .
C1 C 0.8322(5) 0.7413(3) 0.5249(2) 0.0251(7) Uani 1.000000 1 . . . .
C2 C 1.0737(5) 0.9601(3) 0.5744(2) 0.0263(7) Uani 1.000000 1 . . . .
H2 H 1.1239(5) 0.9324(3) 0.6255(2) 0.0316(9) Uiso 1.000000 1 R . . .
C3 C 0.9069(5) 0.8758(3) 0.5088(2) 0.0252(7) Uani 1.000000 1 . . . .
C4 C 0.8308(5) 0.9170(3) 0.4322(2) 0.0245(7) Uani 1.000000 1 . . . .
C5 C 0.6589(5) 0.8381(3) 0.3518(2) 0.0254(7) Uani 1.000000 1 . . . .
C6 C 0.4584(5) 0.8191(3) 0.3725(3) 0.0324(8) Uani 1.000000 1 . . . .
H6 H 0.4244(5) 0.8551(3) 0.4394(3) 0.0389(10) Uiso 1.000000 1 R . . .
C7 C 0.3078(5) 0.7471(4) 0.2943(3) 0.0346(8) Uani 1.000000 1 . . . .
H7 H 0.1728(5) 0.7351(4) 0.3087(3) 0.0416(10) Uiso 1.000000 1 R . . .
C8 C 0.3581(5) 0.6924(3) 0.1941(3) 0.0299(8) Uani 1.000000 1 . . . .
C9 C 0.5564(5) 0.7132(4) 0.1731(3) 0.0356(9) Uani 1.000000 1 . . . .
H9 H 0.5904(5) 0.6773(4) 0.1062(3) 0.0427(10) Uiso 1.000000 1 R . . .
C10 C 0.7051(5) 0.7872(4) 0.2511(3) 0.0342(8) Uani 1.000000 1 . . . .
H10 H 0.8387(5) 0.8034(4) 0.2361(3) 0.0410(10) Uiso 1.000000 1 R . . .
C11 C 0.2003(6) 0.6079(4) 0.1097(3) 0.0389(9) Uani 1.000000 1 . . . .
C12 C 0.4232(7) 0.5652(4) 0.7225(3) 0.0445(10) Uani 1.000000 1 . . . .
H12 H 0.4374(7) 0.4703(4) 0.7025(3) 0.0534(12) Uiso 1.000000 1 R . . .
C13 C 0.3810(7) 0.6350(4) 0.8215(3) 0.0513(11) Uani 1.000000 1 . . . .
H13 H 0.3726(7) 0.5889(4) 0.8672(3) 0.0615(13) Uiso 1.000000 1 R . . .
C14 C 0.3516(6) 0.7748(4) 0.8515(3) 0.0409(9) Uani 1.000000 1 . . . .
C15 C 0.3763(6) 0.8385(4) 0.7817(3) 0.0429(10) Uani 1.000000 1 . . . .
H15 H 0.3613(6) 0.9330(4) 0.7996(3) 0.0514(12) Uiso 1.000000 1 R . . .
C16 C 0.4231(6) 0.7617(4) 0.6856(3) 0.0369(9) Uani 1.000000 1 . . . .
H16 H 0.4408(6) 0.8070(4) 0.6398(3) 0.0443(11) Uiso 1.000000 1 R . . .
C17 C 0.3141(7) 0.8513(4) 0.9617(3) 0.0483(11) Uani 1.000000 1 . . . .
C18 C -0.0374(7) 0.8805(5) 0.9064(3) 0.0605(13) Uani 1.000000 1 . . . .
H18a H -0.0006(7) 0.8303(5) 0.8383(3) 0.0726(16) Uiso 1.000000 1 R . . .
H18b H -0.1540(7) 0.8252(5) 0.9189(3) 0.0726(16) Uiso 1.000000 1 R . . .
C19 C 0.0931(8) 0.9788(5) 1.0861(3) 0.0664(14) Uani 1.000000 1 . . . .
H19a H -0.0182(8) 0.9272(5) 1.1056(3) 0.0797(17) Uiso 1.000000 1 R . . .
H19b H 0.2131(8) 0.9916(5) 1.1322(3) 0.0797(17) Uiso 1.000000 1 R . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.095(2) 2_666 ?
Co1 O1 2.095(2) . ?
Co1 O6 2.097(2) . ?
Co1 O6 2.097(2) 2_666 ?
Co1 N1 2.159(3) . ?
Co1 N1 2.159(3) 2_666 ?
O1 C1 1.249(4) . ?
O2 C1 1.254(4) . ?
O3 H3 0.8200 . ?
O3 C11 1.27(2) . ?
O3' C11 1.24(2) . ?
O4 C11 1.221(19) . ?
O4' H4' 0.8200 . ?
O4' C11 1.304(14) . ?
O5 C17 1.221(5) . ?
O6 H6a 0.8500 . ?
O6 H6b 0.8500 . ?
N1 C12 1.327(4) . ?
N1 C16 1.342(4) . ?
N2 C17 1.335(5) . ?
N2 C18 1.465(5) . ?
N2 C19 1.466(5) . ?
C1 C3 1.517(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(4) . ?
C2 C4 1.388(4) 2_776 ?
C3 C4 1.392(4) . ?
C4 C5 1.502(4) . ?
C5 C6 1.380(5) . ?
C5 C10 1.389(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(5) . ?
C8 C9 1.370(5) . ?
C8 C11 1.486(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(5) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.379(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(5) . ?
C14 C15 1.376(5) . ?
C14 C17 1.515(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(5) . ?
C16 H16 0.9300 . ?
C18 H18a 0.9700 . ?
C18 H18b 0.9700 . ?
C18 C19 1.501(7) 2_577 ?
C19 H19a 0.9700 . ?
C19 H19b 0.9700 . ?

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 Co1 O1 180.0 . 2_666 ?
O6 Co1 O1 88.03(9) 2_666 . ?
O6 Co1 O1 88.03(9) . 2_666 ?
O6 Co1 O1 91.97(9) 2_666 2_666 ?
O6 Co1 O1 91.97(9) . . ?
O6 Co1 O6 180.0 . 2_666 ?
N1 Co1 O1 88.64(10) . . ?
N1 Co1 O1 91.36(10) 2_666 . ?
N1 Co1 O1 91.36(10) . 2_666 ?
N1 Co1 O1 88.64(10) 2_666 2_666 ?
N1 Co1 O6 91.75(10) . 2_666 ?
N1 Co1 O6 88.25(10) . . ?
N1 Co1 O6 88.25(10) 2_666 2_666 ?
N1 Co1 O6 91.75(10) 2_666 . ?
N1 Co1 N1 180.0 2_666 . ?
C1 O1 Co1 129.1(2) . 2_666 ?
H6a O6 Co1 108.1 . 2_666 ?
H6b O6 Co1 108.1 . 2_666 ?
H6b O6 H6a 107.4 . . ?
C12 N1 Co1 120.1(2) . . ?
C16 N1 Co1 123.8(2) . . ?
C16 N1 C12 116.1(3) . . ?
C18 N2 C17 126.6(3) . . ?
C19 N2 C17 120.5(4) . . ?
C19 N2 C18 112.9(3) . . ?
O2 C1 O1 124.9(3) . . ?
C3 C1 O1 118.5(3) . . ?
C3 C1 O2 116.6(3) . . ?
C3 C2 H2 118.02(19) . . ?
C4 C2 H2 118.02(18) 2_776 . ?
C4 C2 C3 124.0(3) 2_776 . ?
C2 C3 C1 115.8(3) . . ?
C4 C3 C1 125.8(3) . . ?
C4 C3 C2 118.3(3) . . ?
C3 C4 C2 117.8(3) . 2_776 ?
C5 C4 C2 115.8(3) . 2_776 ?
C5 C4 C3 126.4(3) . . ?
C6 C5 C4 123.6(3) . . ?
C10 C5 C4 117.6(3) . . ?
C10 C5 C6 118.8(3) . . ?
H6 C6 C5 119.83(19) . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.8(2) . . ?
H7 C7 C6 120.0(2) . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 119.98(19) . . ?
C9 C8 C7 119.8(3) . . ?
C11 C8 C7 120.8(3) . . ?
C11 C8 C9 119.3(3) . . ?
H9 C9 C8 120.07(19) . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1(2) . . ?
C9 C10 C5 121.1(3) . . ?
H10 C10 C5 119.46(19) . . ?
H10 C10 C9 119.5(2) . . ?
O4 C11 O3 121.5(13) . . ?
O4' C11 O3' 124.3(11) . . ?
H12 C12 N1 117.9(2) . . ?
C13 C12 N1 124.3(3) . . ?
C13 C12 H12 117.9(2) . . ?
H13 C13 C12 120.7(2) . . ?
C14 C13 C12 118.6(4) . . ?
C14 C13 H13 120.7(2) . . ?
C15 C14 C13 117.7(3) . . ?
C17 C14 C13 117.8(3) . . ?
C17 C14 C15 124.2(3) . . ?
H15 C15 C14 120.2(2) . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.2(2) . . ?
C15 C16 N1 123.6(3) . . ?
H16 C16 N1 118.2(2) . . ?
H16 C16 C15 118.2(2) . . ?
N2 C17 O5 123.6(4) . . ?
C14 C17 O5 118.3(4) . . ?
C14 C17 N2 118.2(4) . . ?
H18a C18 N2 109.6(2) . . ?
H18b C18 N2 109.6(3) . . ?
H18b C18 H18a 108.2 . . ?
C19 C18 N2 110.1(4) 2_577 . ?
C19 C18 H18a 109.6(2) 2_577 . ?
C19 C18 H18b 109.6(3) 2_577 . ?
C18 C19 N2 109.6(4) 2_577 . ?
H19a C19 N2 109.7(3) . . ?
H19a C19 C18 109.7(3) . 2_577 ?
H19b C19 N2 109.7(2) . . ?
H19b C19 C18 109.7(3) . 2_577 ?
H19b C19 H19a 108.2 . . ?

_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_Complex4
_database_code_depnum_ccdc_archive 'CCDC 1426942'
_audit_update_record             
;
2015-12-26 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;
_audit_creation_date             2015-12-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C34 H26 N2 Ni O10, 2(H2 O)'
_chemical_formula_sum            'C34 H30 N2 Ni O12'
_chemical_formula_weight         717.29
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ni 0.35663 1.12491 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410005569
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.3587(7)
_cell_length_b                   9.7400(8)
_cell_length_c                   10.5441(9)
_cell_angle_alpha                68.781(1)
_cell_angle_beta                 64.020(1)
_cell_angle_gamma                88.873(2)
_cell_volume                     794.29(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1069
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5340
_cell_measurement_theta_min      3.0550
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.8872
_exptl_absorpt_correction_T_min  0.7965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.4995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372.5695
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5863
_diffrn_reflns_theta_full        25.0110
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.01
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -9
_reflns_limit_k_max              11
_reflns_limit_k_min              -10
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2231
_reflns_number_total             2798
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.6478
_refine_diff_density_min         -0.5513
_refine_diff_density_rms         0.1206
_refine_ls_d_res_high            0.8405
_refine_ls_d_res_low             6.7785
_refine_ls_goodness_of_fit_ref   1.0460
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2798
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.0460
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1034
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O3(H3), O5(H5a,H5b), O6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.5 0.5 0.5 0.01648(18) Uani 1.000000 2 S T P
O1 O 0.5010(2) 0.6671(2) 0.3111(2) 0.0186(5) Uani 1.000000 1 . . .
N1 N 0.3437(3) 0.3567(3) 0.4870(3) 0.0212(7) Uani 1.000000 1 . . .
C1 C 0.4383(3) 0.7849(4) 0.3022(4) 0.0190(8) Uani 1.000000 1 . . .
O2 O 0.3431(3) 0.8119(3) 0.4148(2) 0.0301(6) Uani 1.000000 1 . . .
C2 C 0.6244(3) 0.9197(4) 0.0131(4) 0.0203(8) Uani 1.000000 1 . . .
O3 O 1.2109(3) 0.6438(4) 0.1177(3) 0.0586(9) Uani 1.000000 1 . . .
H3 H 1.2897(3) 0.6217(4) 0.1369(3) 0.0879(14) Uiso 1.000000 1 R . .
C3 C 0.4788(3) 0.8985(3) 0.1437(4) 0.0199(8) Uani 1.000000 1 . . .
O4 O 1.2769(3) 0.6218(3) -0.1007(3) 0.0471(8) Uani 1.000000 1 . . .
C4 C 0.3588(4) 0.9786(4) 0.1283(4) 0.0242(8) Uani 1.000000 1 . . .
H4 H 0.2629(4) 0.9640(4) 0.2161(4) 0.0290(10) Uiso 1.000000 1 R . .
O5 O 0.2974(2) 0.5588(2) 0.6471(2) 0.0243(6) Uani 1.000000 1 . . .
H5a H 0.3006(2) 0.6489(2) 0.5923(2) 0.0292(7) Uiso 1.000000 1 R . .
H5b H 0.2968(2) 0.5765(2) 0.7206(2) 0.0292(7) Uiso 1.000000 1 R . .
C5 C 1.1879(4) 0.6602(4) 0.0002(4) 0.0308(9) Uani 1.000000 1 . . .
C6 C 1.0412(4) 0.7253(4) 0.0059(4) 0.0245(8) Uani 1.000000 1 . . .
O6 O 0.4738(3) 0.5563(3) 0.1142(3) 0.0510(8) Uani 1.000000 1 . . .
H6a H 0.4739(3) 0.5956(3) 0.1742(3) 0.0613(10) Uiso 1.000000 1 R . .
H6b H 0.5456(3) 0.5006(3) 0.1037(3) 0.0613(10) Uiso 1.000000 1 R . .
C7 C 0.9820(4) 0.7187(4) -0.0913(4) 0.0350(9) Uani 1.000000 1 . . .
H7 H 1.0338(4) 0.6739(4) -0.1602(4) 0.0420(11) Uiso 1.000000 1 R . .
C8 C 0.8452(4) 0.7790(4) -0.0856(4) 0.0324(9) Uani 1.000000 1 . . .
H8 H 0.8045(4) 0.7727(4) -0.1498(4) 0.0389(11) Uiso 1.000000 1 R . .
C9 C 0.7681(3) 0.8486(4) 0.0141(4) 0.0211(8) Uani 1.000000 1 . . .
C10 C 0.8290(4) 0.8562(4) 0.1095(4) 0.0244(8) Uani 1.000000 1 . . .
H10 H 0.7785(4) 0.9033(4) 0.1763(4) 0.0293(10) Uiso 1.000000 1 R . .
C11 C 0.9645(4) 0.7945(4) 0.1071(4) 0.0246(8) Uani 1.000000 1 . . .
H11 H 1.0039(4) 0.7992(4) 0.1728(4) 0.0295(10) Uiso 1.000000 1 R . .
C12 C 0.2054(4) 0.3964(4) 0.4892(4) 0.0341(10) Uani 1.000000 1 . . .
H12 H 0.1829(4) 0.4891(4) 0.4917(4) 0.0409(11) Uiso 1.000000 1 R . .
C13 C 0.0940(4) 0.3060(4) 0.4881(4) 0.0357(10) Uani 1.000000 1 . . .
H13 H -0.0002(4) 0.3393(4) 0.4891(4) 0.0429(12) Uiso 1.000000 1 R . .
C14 C 0.1212(3) 0.1676(4) 0.4855(4) 0.0222(8) Uani 1.000000 1 . . .
C15 C 0.2661(4) 0.1288(4) 0.4791(4) 0.0343(9) Uani 1.000000 1 . . .
H15 H 0.2924(4) 0.0375(4) 0.4746(4) 0.0411(11) Uiso 1.000000 1 R . .
C16 C 0.3711(4) 0.2242(4) 0.4795(4) 0.0281(9) Uani 1.000000 1 . . .
H16 H 0.4680(4) 0.1948(4) 0.4743(4) 0.0337(10) Uiso 1.000000 1 R . .
C17 C -0.0003(4) 0.0711(3) 0.4899(4) 0.0252(8) Uani 1.000000 1 . . .
H17 H -0.0856(4) 0.1135(3) 0.4775(4) 0.0302(10) Uiso 1.000000 1 R . .


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
Ni1 O1 2.0623(19) 2_666 ?
Ni1 O1 2.0623(19) . ?
Ni1 N1 2.121(3) 2_666 ?
Ni1 N1 2.121(3) . ?
Ni1 O5 2.086(2) . ?
Ni1 O5 2.086(2) 2_666 ?
O1 C1 1.270(4) . ?
N1 C12 1.336(4) . ?
N1 C16 1.334(4) . ?
C1 O2 1.250(4) . ?
C1 C3 1.512(4) . ?
C2 C3 1.399(4) . ?
C2 C4 1.401(4) 2_675 ?
C2 C9 1.503(4) . ?
O3 H3 0.8501 . ?
O3 C5 1.302(4) . ?
C3 C4 1.388(4) . ?
O4 C5 1.211(4) . ?
C4 H4 0.9300 . ?
O5 H5a 0.8500 . ?
O5 H5b 0.8500 . ?
C5 C6 1.487(4) . ?
C6 C7 1.382(5) . ?
C6 C11 1.392(5) . ?
O6 H6a 0.8501 . ?
O6 H6b 0.8500 . ?
C7 H7 0.9300 . ?
C7 C8 1.384(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(5) . ?
C9 C10 1.377(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.385(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(5) . ?
C14 C15 1.381(4) . ?
C14 C17 1.463(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(4) . ?
C16 H16 0.9300 . ?
C17 C17 1.323(6) 2_556 ?
C17 H17 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O1 180.0 . 2_666 ?
N1 Ni1 O1 88.13(9) . . ?
N1 Ni1 O1 88.13(9) 2_666 2_666 ?
N1 Ni1 O1 91.87(9) . 2_666 ?
N1 Ni1 O1 91.87(9) 2_666 . ?
N1 Ni1 N1 180.0 2_666 . ?
O5 Ni1 O1 90.98(8) 2_666 2_666 ?
O5 Ni1 O1 89.02(8) 2_666 . ?
O5 Ni1 O1 90.98(8) . . ?
O5 Ni1 O1 89.02(8) . 2_666 ?
O5 Ni1 N1 91.34(9) . 2_666 ?
O5 Ni1 N1 88.66(9) 2_666 2_666 ?
O5 Ni1 N1 91.34(9) 2_666 . ?
O5 Ni1 N1 88.66(9) . . ?
O5 Ni1 O5 180.0 2_666 . ?
C1 O1 Ni1 129.3(2) . 2_666 ?
C12 N1 Ni1 119.7(2) . . ?
C16 N1 Ni1 124.6(2) . . ?
C16 N1 C12 115.7(3) . . ?
O2 C1 O1 124.8(3) . . ?
C3 C1 O1 117.4(3) . . ?
C3 C1 O2 117.8(3) . . ?
C4 C2 C3 117.6(3) 2_675 . ?
C9 C2 C3 124.9(3) . . ?
C9 C2 C4 117.4(3) . 2_675 ?
C5 O3 H3 132.7 . . ?
C2 C3 C1 123.7(3) . . ?
C4 C3 C1 116.9(3) . . ?
C4 C3 C2 119.3(3) . . ?
C3 C4 C2 123.1(3) . 2_675 ?
H4 C4 C2 118.45(18) . 2_675 ?
H4 C4 C3 118.45(19) . . ?
H5a O5 Ni1 102.7 . . ?
H5b O5 Ni1 121.0 . . ?
H5b O5 H5a 96.0 . . ?
O4 C5 O3 122.1(3) . . ?
C6 C5 O3 113.6(3) . . ?
C6 C5 O4 124.3(3) . . ?
C7 C6 C5 119.7(3) . . ?
C11 C6 C5 120.4(3) . . ?
C11 C6 C7 119.9(3) . . ?
H6b O6 H6a 108.2 . . ?
H7 C7 C6 120.2(2) . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2(2) . . ?
H8 C8 C7 119.5(2) . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.46(19) . . ?
C8 C9 C2 120.2(3) . . ?
C10 C9 C2 120.9(3) . . ?
C10 C9 C8 118.9(3) . . ?
H10 C10 C9 119.55(19) . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.5(2) . . ?
C10 C11 C6 119.6(3) . . ?
H11 C11 C6 120.19(19) . . ?
H11 C11 C10 120.2(2) . . ?
H12 C12 N1 118.5(2) . . ?
C13 C12 N1 123.1(3) . . ?
C13 C12 H12 118.5(2) . . ?
H13 C13 C12 119.7(2) . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.66(19) . . ?
C15 C14 C13 116.0(3) . . ?
C17 C14 C13 120.1(3) . . ?
C17 C14 C15 123.9(3) . . ?
H15 C15 C14 119.9(2) . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9(2) . . ?
C15 C16 N1 124.3(3) . . ?
H16 C16 N1 117.83(17) . . ?
H16 C16 C15 117.8(2) . . ?
C17 C17 C14 125.9(4) 2_556 . ?
H17 C17 C14 117.04(18) . . ?

_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_Complex5
_database_code_depnum_ccdc_archive 'CCDC 1426943'
_audit_update_record             
;
2015-12-11 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H15 N2 Ni O4'
_chemical_formula_sum            'C19 H15 N2 Ni O4'
_chemical_formula_weight         394.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.9520(7)
_cell_length_b                   10.1019(9)
_cell_length_c                   10.887(2)
_cell_angle_alpha                90.8700(10)
_cell_angle_beta                 104.2800(10)
_cell_angle_gamma                111.042(2)
_cell_volume                     884.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    499
_cell_measurement_theta_min      2.532
_cell_measurement_theta_max      26.083

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             406
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8770
_exptl_absorpt_correction_T_max  0.9357
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            4691
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_sigmaI/netI    0.1896
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3206
_reflns_number_gt                1571
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0512P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3206
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0862
_refine_ls_wR_factor_ref         0.1906
_refine_ls_wR_factor_gt          0.1758
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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 1.1906(10) 0.3628(10) 0.5833(7) 0.036(2) Uani 1 1 d . . .
C2 C 1.3606(9) 0.3793(8) 0.6642(7) 0.0346(19) Uani 1 1 d . . .
C3 C 1.4947(9) 0.4987(8) 0.6610(7) 0.035(2) Uani 1 1 d . . .
H3 H 1.4800 0.5656 0.6065 0.042 Uiso 1 1 calc R . .
C4 C 1.6501(9) 0.5206(8) 0.7373(7) 0.036(2) Uani 1 1 d . . .
H4 H 1.7402 0.6007 0.7318 0.043 Uiso 1 1 calc R . .
C5 C 1.6748(9) 0.4250(8) 0.8226(7) 0.0334(19) Uani 1 1 d . . .
C6 C 1.5387(9) 0.3047(8) 0.8251(8) 0.043(2) Uani 1 1 d . . .
H6 H 1.5519 0.2399 0.8825 0.051 Uiso 1 1 calc R . .
C7 C 1.3837(10) 0.2793(9) 0.7436(8) 0.044(2) Uani 1 1 d . . .
H7 H 1.2951 0.1949 0.7424 0.053 Uiso 1 1 calc R . .
C8 C 1.9790(9) 0.5103(10) 0.7294(8) 0.038(2) Uani 1 1 d . . .
C9 C 1.9861(9) 0.5099(8) 0.8710(7) 0.0351(19) Uani 1 1 d . . .
C10 C 1.8431(9) 0.4583(8) 0.9121(7) 0.037(2) Uani 1 1 d . . .
C11 C 1.8577(9) 0.4489(8) 1.0410(7) 0.038(2) Uani 1 1 d . . .
H11 H 1.7624 0.4148 1.0695 0.045 Uiso 1 1 calc R . .
C12 C 0.5595(10) 0.1942(8) 0.4825(8) 0.043(2) Uani 1 1 d . . .
H12 H 0.5938 0.2399 0.5650 0.051 Uiso 1 1 calc R . .
C13 C 0.3927(10) 0.1166(9) 0.4300(8) 0.048(2) Uani 1 1 d . . .
H13 H 0.3164 0.1111 0.4761 0.057 Uiso 1 1 calc R . .
C14 C 0.3404(11) 0.0473(9) 0.3086(9) 0.052(3) Uani 1 1 d . . .
C15 C 0.4566(12) 0.0592(10) 0.2467(9) 0.067(3) Uani 1 1 d . . .
H15 H 0.4245 0.0135 0.1643 0.080 Uiso 1 1 calc R . .
C16 C 0.6227(11) 0.1382(9) 0.3033(9) 0.056(3) Uani 1 1 d . . .
H16 H 0.7004 0.1434 0.2585 0.067 Uiso 1 1 calc R . .
C17 C 0.1562(10) -0.0405(11) 0.2465(10) 0.074(3) Uani 1 1 d . . .
H17A H 0.1341 -0.1404 0.2564 0.089 Uiso 1 1 calc R . .
H17B H 0.0893 -0.0102 0.2899 0.089 Uiso 1 1 calc R . .
C18 C 0.1074(10) 0.1170(9) 0.0896(9) 0.059(3) Uani 1 1 d . . .
H18A H 0.2176 0.1878 0.1283 0.071 Uiso 1 1 calc R . .
H18B H 0.0308 0.1351 0.1307 0.071 Uiso 1 1 calc R . .
C19 C -0.0573(10) -0.1320(9) 0.0495(9) 0.064(3) Uani 1 1 d . . .
H19A H -0.1379 -0.1206 0.0899 0.077 Uiso 1 1 calc R . .
H19B H -0.0556 -0.2266 0.0602 0.077 Uiso 1 1 calc R . .
N1 N 0.6740(7) 0.2067(6) 0.4201(7) 0.0380(17) Uani 1 1 d . . .
N2 N 0.1079(8) -0.0242(8) 0.1108(7) 0.060(2) Uani 1 1 d . . .
O1 O 1.1722(6) 0.4768(6) 0.5489(5) 0.0388(14) Uani 1 1 d . . .
O2 O 1.0717(7) 0.2451(6) 0.5537(5) 0.0414(14) Uani 1 1 d . . .
O3 O 2.0565(6) 0.6295(6) 0.6957(5) 0.0409(14) Uani 1 1 d . . .
O4 O 1.9050(6) 0.3899(6) 0.6639(5) 0.0374(13) Uani 1 1 d . . .
Ni1 Ni 0.91082(12) 0.35308(11) 0.48191(10) 0.0366(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.250(9) . ?
C1 O1 1.269(8) . ?
C1 C2 1.508(10) . ?
C1 Ni1 2.440(8) . ?
C2 C3 1.371(9) . ?
C2 C7 1.378(10) . ?
C3 C4 1.370(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(10) . ?
C5 C10 1.494(10) . ?
C6 C7 1.381(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O4 1.260(9) . ?
C8 O3 1.268(9) . ?
C8 C9 1.527(10) . ?
C9 C10 1.386(10) . ?
C9 C11 1.398(10) 2_967 ?
C10 C11 1.385(10) . ?
C11 C9 1.398(10) 2_967 ?
C11 H11 0.9300 . ?
C12 N1 1.334(9) . ?
C12 C13 1.376(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.345(12) . ?
C14 C17 1.531(11) . ?
C15 C16 1.382(12) . ?
C15 H15 0.9300 . ?
C16 N1 1.329(10) . ?
C16 H16 0.9300 . ?
C17 N2 1.463(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N2 1.450(10) . ?
C18 C19 1.496(11) 2 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N2 1.467(10) . ?
C19 C18 1.496(11) 2 ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
N1 Ni1 2.037(6) . ?
O1 Ni1 2.105(6) 2_766 ?
O1 Ni1 2.144(5) . ?
O2 Ni1 2.115(5) . ?
O3 Ni1 2.026(5) 2_866 ?
O4 Ni1 2.027(5) 1_655 ?
Ni1 O3 2.026(5) 2_866 ?
Ni1 O4 2.027(5) 1_455 ?
Ni1 O1 2.105(6) 2_766 ?
Ni1 Ni1 2.787(2) 2_766 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 121.0(7) . . ?
O2 C1 C2 122.7(7) . . ?
O1 C1 C2 116.3(7) . . ?
O2 C1 Ni1 60.1(4) . . ?
O1 C1 Ni1 61.4(4) . . ?
C2 C1 Ni1 171.1(5) . . ?
C3 C2 C7 119.3(7) . . ?
C3 C2 C1 119.0(7) . . ?
C7 C2 C1 121.7(7) . . ?
C4 C3 C2 120.8(7) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.9(7) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 117.9(7) . . ?
C6 C5 C10 122.6(7) . . ?
C4 C5 C10 119.5(7) . . ?
C7 C6 C5 121.1(7) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C2 C7 C6 119.9(7) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
O4 C8 O3 129.0(8) . . ?
O4 C8 C9 115.2(7) . . ?
O3 C8 C9 115.7(8) . . ?
C10 C9 C11 120.1(7) . 2_967 ?
C10 C9 C8 121.7(6) . . ?
C11 C9 C8 117.9(7) 2_967 . ?
C11 C10 C9 119.0(7) . . ?
C11 C10 C5 119.2(7) . . ?
C9 C10 C5 121.6(7) . . ?
C10 C11 C9 120.9(7) . 2_967 ?
C10 C11 H11 119.6 . . ?
C9 C11 H11 119.6 2_967 . ?
N1 C12 C13 122.9(8) . . ?
N1 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C14 C13 C12 119.2(8) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 117.6(8) . . ?
C15 C14 C17 121.4(9) . . ?
C13 C14 C17 120.9(9) . . ?
C14 C15 C16 121.2(9) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
N1 C16 C15 121.5(9) . . ?
N1 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
N2 C17 C14 111.9(7) . . ?
N2 C17 H17A 109.2 . . ?
C14 C17 H17A 109.2 . . ?
N2 C17 H17B 109.2 . . ?
C14 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N2 C18 C19 111.7(8) . 2 ?
N2 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 2 . ?
N2 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 2 . ?
H18A C18 H18B 107.9 . . ?
N2 C19 C18 110.4(7) . 2 ?
N2 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 2 . ?
N2 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 2 . ?
H19A C19 H19B 108.1 . . ?
C16 N1 C12 117.6(7) . . ?
C16 N1 Ni1 118.8(6) . . ?
C12 N1 Ni1 122.6(6) . . ?
C18 N2 C17 112.3(8) . . ?
C18 N2 C19 109.5(7) . . ?
C17 N2 C19 109.9(7) . . ?
C1 O1 Ni1 164.1(5) . 2_766 ?
C1 O1 Ni1 87.3(4) . . ?
Ni1 O1 Ni1 81.97(18) 2_766 . ?
C1 O2 Ni1 89.1(5) . . ?
C8 O3 Ni1 121.7(5) . 2_866 ?
C8 O4 Ni1 123.5(5) . 1_655 ?
O3 Ni1 O4 165.6(2) 2_866 1_455 ?
O3 Ni1 N1 94.1(3) 2_866 . ?
O4 Ni1 N1 96.1(2) 1_455 . ?
O3 Ni1 O1 85.7(2) 2_866 2_766 ?
O4 Ni1 O1 83.9(2) 1_455 2_766 ?
N1 Ni1 O1 91.5(2) . 2_766 ?
O3 Ni1 O2 98.9(2) 2_866 . ?
O4 Ni1 O2 87.5(2) 1_455 . ?
N1 Ni1 O2 108.7(2) . . ?
O1 Ni1 O2 158.8(2) 2_766 . ?
O3 Ni1 O1 85.9(2) 2_866 . ?
O4 Ni1 O1 85.7(2) 1_455 . ?
N1 Ni1 O1 170.4(2) . . ?
O1 Ni1 O1 98.03(18) 2_766 . ?
O2 Ni1 O1 61.9(2) . . ?
O3 Ni1 C1 95.1(2) 2_866 . ?
O4 Ni1 C1 83.7(2) 1_455 . ?
N1 Ni1 C1 139.4(3) . . ?
O1 Ni1 C1 128.5(2) 2_766 . ?
O2 Ni1 C1 30.8(2) . . ?
O1 Ni1 C1 31.3(2) . . ?
O3 Ni1 Ni1 83.56(16) 2_866 2_766 ?
O4 Ni1 Ni1 82.09(16) 1_455 2_766 ?
N1 Ni1 Ni1 141.16(19) . 2_766 ?
O1 Ni1 Ni1 49.63(14) 2_766 2_766 ?
O2 Ni1 Ni1 110.01(16) . 2_766 ?
O1 Ni1 Ni1 48.40(15) . 2_766 ?
C1 Ni1 Ni1 79.2(2) . 2_766 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 160.3(7) . . . . ?
O1 C1 C2 C3 -21.6(10) . . . . ?
Ni1 C1 C2 C3 -94(4) . . . . ?
O2 C1 C2 C7 -21.5(12) . . . . ?
O1 C1 C2 C7 156.6(8) . . . . ?
Ni1 C1 C2 C7 84(4) . . . . ?
C7 C2 C3 C4 -1.1(12) . . . . ?
C1 C2 C3 C4 177.1(7) . . . . ?
C2 C3 C4 C5 -2.1(12) . . . . ?
C3 C4 C5 C6 2.1(12) . . . . ?
C3 C4 C5 C10 -174.9(7) . . . . ?
C4 C5 C6 C7 1.1(12) . . . . ?
C10 C5 C6 C7 178.0(8) . . . . ?
C3 C2 C7 C6 4.3(13) . . . . ?
C1 C2 C7 C6 -173.9(7) . . . . ?
C5 C6 C7 C2 -4.3(13) . . . . ?
O4 C8 C9 C10 -57.6(10) . . . . ?
O3 C8 C9 C10 126.4(8) . . . . ?
O4 C8 C9 C11 116.6(8) . . . 2_967 ?
O3 C8 C9 C11 -59.3(10) . . . 2_967 ?
C11 C9 C10 C11 0.2(13) 2_967 . . . ?
C8 C9 C10 C11 174.3(8) . . . . ?
C11 C9 C10 C5 174.7(7) 2_967 . . . ?
C8 C9 C10 C5 -11.2(12) . . . . ?
C6 C5 C10 C11 -47.2(11) . . . . ?
C4 C5 C10 C11 129.6(8) . . . . ?
C6 C5 C10 C9 138.3(8) . . . . ?
C4 C5 C10 C9 -44.8(11) . . . . ?
C9 C10 C11 C9 -0.2(13) . . . 2_967 ?
C5 C10 C11 C9 -174.8(7) . . . 2_967 ?
N1 C12 C13 C14 0.7(13) . . . . ?
C12 C13 C14 C15 0.0(13) . . . . ?
C12 C13 C14 C17 179.9(8) . . . . ?
C13 C14 C15 C16 0.1(15) . . . . ?
C17 C14 C15 C16 -179.8(9) . . . . ?
C14 C15 C16 N1 -0.9(15) . . . . ?
C15 C14 C17 N2 -38.7(13) . . . . ?
C13 C14 C17 N2 141.4(9) . . . . ?
C15 C16 N1 C12 1.4(13) . . . . ?
C15 C16 N1 Ni1 -167.2(7) . . . . ?
C13 C12 N1 C16 -1.4(12) . . . . ?
C13 C12 N1 Ni1 166.9(6) . . . . ?
C19 C18 N2 C17 -179.8(7) 2 . . . ?
C19 C18 N2 C19 -57.4(11) 2 . . . ?
C14 C17 N2 C18 -69.9(11) . . . . ?
C14 C17 N2 C19 167.8(8) . . . . ?
C18 C19 N2 C18 56.6(11) 2 . . . ?
C18 C19 N2 C17 -179.5(9) 2 . . . ?
O2 C1 O1 Ni1 56(2) . . . 2_766 ?
C2 C1 O1 Ni1 -122.6(17) . . . 2_766 ?
Ni1 C1 O1 Ni1 47.7(18) . . . 2_766 ?
O2 C1 O1 Ni1 7.8(7) . . . . ?
C2 C1 O1 Ni1 -170.3(6) . . . . ?
O1 C1 O2 Ni1 -7.9(7) . . . . ?
C2 C1 O2 Ni1 170.1(7) . . . . ?
O4 C8 O3 Ni1 -3.9(11) . . . 2_866 ?
C9 C8 O3 Ni1 171.3(4) . . . 2_866 ?
O3 C8 O4 Ni1 6.2(11) . . . 1_655 ?
C9 C8 O4 Ni1 -169.1(4) . . . 1_655 ?
C16 N1 Ni1 O3 16.7(6) . . . 2_866 ?
C12 N1 Ni1 O3 -151.4(6) . . . 2_866 ?
C16 N1 Ni1 O4 -173.5(6) . . . 1_455 ?
C12 N1 Ni1 O4 18.4(6) . . . 1_455 ?
C16 N1 Ni1 O1 102.5(6) . . . 2_766 ?
C12 N1 Ni1 O1 -65.6(6) . . . 2_766 ?
C16 N1 Ni1 O2 -84.1(6) . . . . ?
C12 N1 Ni1 O2 107.8(6) . . . . ?
C16 N1 Ni1 O1 -72.8(17) . . . . ?
C12 N1 Ni1 O1 119.1(15) . . . . ?
C16 N1 Ni1 C1 -86.0(7) . . . . ?
C12 N1 Ni1 C1 105.9(7) . . . . ?
C16 N1 Ni1 Ni1 101.5(6) . . . 2_766 ?
C12 N1 Ni1 Ni1 -66.6(7) . . . 2_766 ?
C1 O2 Ni1 O3 85.0(5) . . . 2_866 ?
C1 O2 Ni1 O4 -81.9(5) . . . 1_455 ?
C1 O2 Ni1 N1 -177.6(5) . . . . ?
C1 O2 Ni1 O1 -16.0(8) . . . 2_766 ?
C1 O2 Ni1 O1 4.5(4) . . . . ?
C1 O2 Ni1 Ni1 -1.3(5) . . . 2_766 ?
C1 O1 Ni1 O3 -106.8(4) . . . 2_866 ?
Ni1 O1 Ni1 O3 85.0(2) 2_766 . . 2_866 ?
C1 O1 Ni1 O4 84.9(4) . . . 1_455 ?
Ni1 O1 Ni1 O4 -83.2(2) 2_766 . . 1_455 ?
C1 O1 Ni1 N1 -16.6(17) . . . . ?
Ni1 O1 Ni1 N1 175.3(15) 2_766 . . . ?
C1 O1 Ni1 O1 168.2(5) . . . 2_766 ?
Ni1 O1 Ni1 O1 0.0 2_766 . . 2_766 ?
C1 O1 Ni1 O2 -4.5(4) . . . . ?
Ni1 O1 Ni1 O2 -172.6(3) 2_766 . . . ?
Ni1 O1 Ni1 C1 -168.2(5) 2_766 . . . ?
C1 O1 Ni1 Ni1 168.2(5) . . . 2_766 ?
O2 C1 Ni1 O3 -98.8(4) . . . 2_866 ?
O1 C1 Ni1 O3 73.4(4) . . . 2_866 ?
C2 C1 Ni1 O3 150(4) . . . 2_866 ?
O2 C1 Ni1 O4 95.6(4) . . . 1_455 ?
O1 C1 Ni1 O4 -92.1(4) . . . 1_455 ?
C2 C1 Ni1 O4 -15(4) . . . 1_455 ?
O2 C1 Ni1 N1 3.5(7) . . . . ?
O1 C1 Ni1 N1 175.8(4) . . . . ?
C2 C1 Ni1 N1 -107(4) . . . . ?
O2 C1 Ni1 O1 172.7(4) . . . 2_766 ?
O1 C1 Ni1 O1 -15.1(6) . . . 2_766 ?
C2 C1 Ni1 O1 62(4) . . . 2_766 ?
O1 C1 Ni1 O2 172.3(7) . . . . ?
C2 C1 Ni1 O2 -111(4) . . . . ?
O2 C1 Ni1 O1 -172.3(7) . . . . ?
C2 C1 Ni1 O1 77(4) . . . . ?
O2 C1 Ni1 Ni1 178.7(4) . . . 2_766 ?
O1 C1 Ni1 Ni1 -9.0(4) . . . 2_766 ?
C2 C1 Ni1 Ni1 68(4) . . . 2_766 ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.129
####################################################################### 
# 
# 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_Complex6
_database_code_depnum_ccdc_archive 'CCDC 1426944'
_audit_update_record             
;
2015-12-11 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H21 Cd N O10, 0.5(C12 H10 N2)'
_chemical_formula_sum            'C34 H26 Cd N2 O10'
_chemical_formula_weight         734.98

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'
Cd Cd -0.8075 1.2024 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.0510(8)
_cell_length_b                   10.0389(9)
_cell_length_c                   18.4301(15)
_cell_angle_alpha                87.918(2)
_cell_angle_beta                 79.9340(10)
_cell_angle_gamma                87.256(2)
_cell_volume                     1464.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2506
_cell_measurement_theta_min      3.345
_cell_measurement_theta_max      24.281

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7925
_exptl_absorpt_correction_T_max  0.8878
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            5012
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5012
_reflns_number_gt                4024
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5027
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0983
_refine_ls_wR_factor_ref         0.2766
_refine_ls_wR_factor_gt          0.2609
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.70490(10) 0.49405(7) 0.60870(3) 0.0248(3) Uani 1 1 d . . .
O1 O 0.8289(10) 0.3469(8) 0.5103(4) 0.0357(19) Uani 1 1 d . . .
O2 O 0.7852(10) 0.2681(7) 0.6238(4) 0.0333(18) Uani 1 1 d . . .
O3 O 0.6607(11) 0.6526(8) 0.5116(4) 0.039(2) Uani 1 1 d . . .
O4 O 0.6055(9) 0.7183(7) 0.6247(3) 0.0257(15) Uani 1 1 d . . .
O5 O 0.8817(14) 0.0973(9) 0.9303(4) 0.053(2) Uani 1 1 d . . .
O6 O 0.7599(15) -0.0994(10) 0.9277(4) 0.064(3) Uani 1 1 d . . .
H6 H 0.7421 -0.0911 0.9725 0.096 Uiso 1 1 calc R . .
O7 O 0.2255(14) 0.8747(10) 0.9288(4) 0.061(3) Uani 1 1 d . . .
H7 H 0.2082 0.8858 0.9734 0.091 Uiso 1 1 calc R . .
O8 O 0.3410(14) 1.0733(10) 0.9292(4) 0.057(3) Uani 1 1 d . . .
O9 O 0.4293(10) 0.4315(9) 0.6112(4) 0.044(2) Uani 1 1 d . . .
H9A H 0.3457 0.4477 0.6453 0.053 Uiso 1 1 d R . .
H9B H 0.3924 0.4054 0.5739 0.053 Uiso 1 1 d R . .
O10 O 0.9770(11) 0.5569(9) 0.6111(5) 0.050(2) Uani 1 1 d . . .
H10A H 1.0321 0.5405 0.6460 0.060 Uiso 1 1 d R . .
H10B H 1.0442 0.5867 0.5739 0.060 Uiso 1 1 d R . .
N1 N 0.6496(13) 0.4869(10) 0.7409(4) 0.0277(18) Uani 1 1 d . . .
C1 C 0.8446(13) 0.2555(10) 0.5571(5) 0.025(2) Uani 1 1 d . . .
C2 C 0.6103(13) 0.7401(10) 0.5574(5) 0.024(2) Uani 1 1 d . . .
C3 C 0.9259(12) 0.1212(10) 0.5308(5) 0.023(2) Uani 1 1 d . . .
C4 C 0.9627(13) 0.1027(10) 0.4546(5) 0.026(2) Uani 1 1 d . . .
H4 H 0.9383 0.1732 0.4235 0.031 Uiso 1 1 calc R . .
C5 C 0.4669(12) 0.9769(10) 0.5780(5) 0.022(2) Uani 1 1 d . . .
C6 C 0.5488(13) 0.8742(10) 0.5306(5) 0.026(2) Uani 1 1 d . . .
C7 C 0.5754(13) 0.9012(11) 0.4550(5) 0.027(2) Uani 1 1 d . . .
H7A H 0.6247 0.8335 0.4242 0.033 Uiso 1 1 calc R . .
C8 C 0.9668(12) 0.0142(10) 0.5770(5) 0.022(2) Uani 1 1 d . . .
C9 C 0.8404(17) 0.0028(11) 0.8960(6) 0.041(3) Uani 1 1 d . . .
C10 C 0.8794(15) 0.0020(11) 0.8141(5) 0.033(3) Uani 1 1 d . . .
C11 C 0.8221(13) -0.0955(10) 0.7754(5) 0.025(2) Uani 1 1 d . . .
H11 H 0.7639 -0.1658 0.8005 0.030 Uiso 1 1 calc R . .
C12 C 0.8507(14) -0.0894(11) 0.6994(5) 0.027(2) Uani 1 1 d . . .
H12 H 0.8101 -0.1555 0.6739 0.032 Uiso 1 1 calc R . .
C13 C 0.9390(12) 0.0134(10) 0.6601(5) 0.021(2) Uani 1 1 d . . .
C14 C 1.0015(13) 0.1101(10) 0.7002(5) 0.024(2) Uani 1 1 d . . .
H14 H 1.0625 0.1792 0.6752 0.029 Uiso 1 1 calc R . .
C15 C 0.9737(14) 0.1040(10) 0.7758(5) 0.030(2) Uani 1 1 d . . .
H15 H 1.0177 0.1678 0.8016 0.036 Uiso 1 1 calc R . .
C16 C 0.3044(17) 0.9753(14) 0.8952(6) 0.045(3) Uani 1 1 d . . .
C17 C 0.3458(14) 0.9699(11) 0.8145(6) 0.031(2) Uani 1 1 d . . .
C18 C 0.2943(15) 0.8717(12) 0.7757(6) 0.034(3) Uani 1 1 d . . .
H18 H 0.2343 0.8032 0.8018 0.041 Uiso 1 1 calc R . .
C19 C 0.3269(13) 0.8680(10) 0.6984(5) 0.026(2) Uani 1 1 d . . .
H19 H 0.2848 0.8017 0.6736 0.031 Uiso 1 1 calc R . .
C20 C 0.4271(14) 0.9701(10) 0.6593(5) 0.027(2) Uani 1 1 d . . .
C21 C 0.4803(14) 1.0725(11) 0.6999(5) 0.029(2) Uani 1 1 d . . .
H21 H 0.5402 1.1419 0.6747 0.035 Uiso 1 1 calc R . .
C22 C 0.4454(14) 1.0715(12) 0.7756(5) 0.031(2) Uani 1 1 d . . .
H22 H 0.4866 1.1370 0.8013 0.037 Uiso 1 1 calc R . .
C23 C 0.6942(15) 0.3778(12) 0.7788(5) 0.034(3) Uani 1 1 d . . .
H23 H 0.7494 0.3062 0.7527 0.040 Uiso 1 1 calc R . .
C24 C 0.6617(16) 0.3677(11) 0.8544(6) 0.039(3) Uani 1 1 d . . .
H24 H 0.6947 0.2901 0.8782 0.046 Uiso 1 1 calc R . .
C25 C 0.5788(15) 0.4734(13) 0.8964(5) 0.032(2) Uani 1 1 d . . .
C26 C 0.5367(15) 0.5861(11) 0.8566(5) 0.034(3) Uani 1 1 d . . .
H26 H 0.4829 0.6597 0.8813 0.041 Uiso 1 1 calc R . .
C27 C 0.5738(15) 0.5897(11) 0.7810(6) 0.034(3) Uani 1 1 d . . .
H27 H 0.5451 0.6673 0.7561 0.040 Uiso 1 1 calc R . .
C28 C 0.5445(18) 0.4592(13) 0.9771(6) 0.041(3) Uani 1 1 d . . .
H28 H 0.5916 0.3835 0.9975 0.049 Uiso 1 1 calc R . .
N2 N 0.1486(16) 0.4938(12) 0.7403(5) 0.046(2) Uani 1 1 d . . .
C29 C 0.2128(18) 0.3922(15) 0.7781(8) 0.053(4) Uani 1 1 d . . .
H29 H 0.2825 0.3275 0.7517 0.064 Uiso 1 1 calc R . .
C30 C 0.1802(17) 0.3795(13) 0.8540(7) 0.048(3) Uani 1 1 d . . .
H30 H 0.2243 0.3059 0.8774 0.057 Uiso 1 1 calc R . .
C31 C 0.0811(18) 0.4771(16) 0.8957(6) 0.048(3) Uani 1 1 d . . .
C32 C 0.0112(17) 0.5770(14) 0.8567(6) 0.047(3) Uani 1 1 d . . .
H32 H -0.0607 0.6420 0.8817 0.057 Uiso 1 1 calc R . .
C33 C 0.0467(19) 0.5817(14) 0.7812(7) 0.053(4) Uani 1 1 d . . .
H33 H -0.0037 0.6509 0.7567 0.063 Uiso 1 1 calc R . .
C34 C 0.0441(19) 0.4601(16) 0.9775(7) 0.052(3) Uani 1 1 d . . .
H34 H 0.0901 0.3837 0.9978 0.063 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
Cd1 O10 2.317(9) . ?
Cd1 O9 2.327(8) . ?
Cd1 O2 2.348(7) . ?
Cd1 O4 2.364(7) . ?
Cd1 N1 2.398(7) . ?
Cd1 O3 2.413(7) . ?
Cd1 O1 2.427(7) . ?
O1 C1 1.255(12) . ?
O2 C1 1.246(12) . ?
O3 C2 1.245(12) . ?
O4 C2 1.245(12) . ?
O5 C9 1.248(15) . ?
O6 C9 1.304(14) . ?
O6 H6 0.8200 . ?
O7 C16 1.298(15) . ?
O7 H7 0.8200 . ?
O8 C16 1.258(16) . ?
O9 H9A 0.8502 . ?
O9 H9B 0.8498 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?
N1 C23 1.346(14) . ?
N1 C27 1.350(13) . ?
C1 C3 1.528(14) . ?
C2 C6 1.508(14) . ?
C3 C4 1.401(13) . ?
C3 C8 1.408(14) . ?
C4 C8 1.382(14) 2_756 ?
C4 H4 0.9300 . ?
C5 C7 1.402(14) 2_676 ?
C5 C6 1.435(14) . ?
C5 C20 1.475(13) . ?
C6 C7 1.390(13) . ?
C7 C5 1.402(14) 2_676 ?
C7 H7A 0.9300 . ?
C8 C4 1.382(14) 2_756 ?
C8 C13 1.509(12) . ?
C9 C10 1.488(14) . ?
C10 C11 1.374(15) . ?
C10 C15 1.400(15) . ?
C11 C12 1.378(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.404(14) . ?
C14 C15 1.371(13) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.470(15) . ?
C17 C18 1.359(16) . ?
C17 C22 1.422(15) . ?
C18 C19 1.405(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.430(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.417(16) . ?
C21 C22 1.375(13) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.373(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.407(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(16) . ?
C25 C28 1.468(15) . ?
C26 C27 1.371(14) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C28 1.30(2) 2_667 ?
C28 H28 0.9300 . ?
N2 C33 1.335(18) . ?
N2 C29 1.347(18) . ?
C29 C30 1.380(18) . ?
C29 H29 0.9300 . ?
C30 C31 1.397(18) . ?
C30 H30 0.9300 . ?
C31 C32 1.368(19) . ?
C31 C34 1.491(17) . ?
C32 C33 1.371(17) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C34 1.27(3) 2_567 ?
C34 H34 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
O10 Cd1 O9 177.8(2) . . ?
O10 Cd1 O2 91.1(3) . . ?
O9 Cd1 O2 88.8(3) . . ?
O10 Cd1 O4 89.9(3) . . ?
O9 Cd1 O4 89.6(3) . . ?
O2 Cd1 O4 166.2(2) . . ?
O10 Cd1 N1 89.5(3) . . ?
O9 Cd1 N1 88.3(3) . . ?
O2 Cd1 N1 83.4(3) . . ?
O4 Cd1 N1 82.9(3) . . ?
O10 Cd1 O3 94.4(3) . . ?
O9 Cd1 O3 87.1(3) . . ?
O2 Cd1 O3 139.4(2) . . ?
O4 Cd1 O3 54.1(2) . . ?
N1 Cd1 O3 136.8(3) . . ?
O10 Cd1 O1 86.7(3) . . ?
O9 Cd1 O1 95.0(3) . . ?
O2 Cd1 O1 54.4(2) . . ?
O4 Cd1 O1 139.4(2) . . ?
N1 Cd1 O1 137.5(3) . . ?
O3 Cd1 O1 85.8(2) . . ?
C1 O1 Cd1 89.7(5) . . ?
C1 O2 Cd1 93.6(6) . . ?
C2 O3 Cd1 91.0(6) . . ?
C2 O4 Cd1 93.3(6) . . ?
C9 O6 H6 109.5 . . ?
C16 O7 H7 109.5 . . ?
Cd1 O9 H9A 125.9 . . ?
Cd1 O9 H9B 124.1 . . ?
H9A O9 H9B 108.5 . . ?
Cd1 O10 H10A 125.9 . . ?
Cd1 O10 H10B 124.6 . . ?
H10A O10 H10B 108.5 . . ?
C23 N1 C27 116.6(8) . . ?
C23 N1 Cd1 120.6(6) . . ?
C27 N1 Cd1 122.7(7) . . ?
O2 C1 O1 121.8(9) . . ?
O2 C1 C3 119.1(9) . . ?
O1 C1 C3 118.9(8) . . ?
O3 C2 O4 121.5(9) . . ?
O3 C2 C6 118.9(9) . . ?
O4 C2 C6 119.5(9) . . ?
C4 C3 C8 117.3(9) . . ?
C4 C3 C1 117.4(9) . . ?
C8 C3 C1 125.3(8) . . ?
C8 C4 C3 123.7(9) 2_756 . ?
C8 C4 H4 118.1 2_756 . ?
C3 C4 H4 118.1 . . ?
C7 C5 C6 117.6(9) 2_676 . ?
C7 C5 C20 115.5(8) 2_676 . ?
C6 C5 C20 126.8(9) . . ?
C7 C6 C5 117.7(9) . . ?
C7 C6 C2 118.0(9) . . ?
C5 C6 C2 124.3(8) . . ?
C6 C7 C5 124.7(9) . 2_676 ?
C6 C7 H7A 117.7 . . ?
C5 C7 H7A 117.7 2_676 . ?
C4 C8 C3 118.9(8) 2_756 . ?
C4 C8 C13 115.2(9) 2_756 . ?
C3 C8 C13 125.9(9) . . ?
O5 C9 O6 123.9(10) . . ?
O5 C9 C10 120.7(10) . . ?
O6 C9 C10 115.4(11) . . ?
C11 C10 C15 119.5(9) . . ?
C11 C10 C9 121.3(10) . . ?
C15 C10 C9 119.2(11) . . ?
C10 C11 C12 120.3(10) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 121.3(10) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 117.9(8) . . ?
C12 C13 C8 118.9(9) . . ?
C14 C13 C8 123.2(9) . . ?
C15 C14 C13 120.9(9) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C10 120.1(10) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
O8 C16 O7 122.5(10) . . ?
O8 C16 C17 121.5(11) . . ?
O7 C16 C17 116.0(11) . . ?
C18 C17 C22 118.9(9) . . ?
C18 C17 C16 122.9(10) . . ?
C22 C17 C16 118.2(10) . . ?
C17 C18 C19 123.6(10) . . ?
C17 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C18 C19 C20 117.5(10) . . ?
C18 C19 H19 121.3 . . ?
C20 C19 H19 121.3 . . ?
C21 C20 C19 118.7(9) . . ?
C21 C20 C5 119.2(9) . . ?
C19 C20 C5 122.0(10) . . ?
C22 C21 C20 121.6(10) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C17 119.6(11) . . ?
C21 C22 H22 120.2 . . ?
C17 C22 H22 120.2 . . ?
N1 C23 C24 122.8(10) . . ?
N1 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C25 120.7(10) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 115.8(9) . . ?
C26 C25 C28 124.7(10) . . ?
C24 C25 C28 119.4(11) . . ?
C27 C26 C25 120.4(10) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
N1 C27 C26 123.6(10) . . ?
N1 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
C28 C28 C25 127.0(15) 2_667 . ?
C28 C28 H28 116.5 2_667 . ?
C25 C28 H28 116.5 . . ?
C33 N2 C29 115.6(10) . . ?
N2 C29 C30 123.1(13) . . ?
N2 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C29 C30 C31 120.2(13) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 116.1(10) . . ?
C32 C31 C34 124.2(13) . . ?
C30 C31 C34 119.4(13) . . ?
C31 C32 C33 120.3(13) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
N2 C33 C32 124.5(13) . . ?
N2 C33 H33 117.8 . . ?
C32 C33 H33 117.8 . . ?
C34 C34 C31 126.5(19) 2_567 . ?
C34 C34 H34 116.8 2_567 . ?
C31 C34 H34 116.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 Cd1 O1 C1 90.1(7) . . . . ?
O9 Cd1 O1 C1 -88.5(7) . . . . ?
O2 Cd1 O1 C1 -3.6(6) . . . . ?
O4 Cd1 O1 C1 176.2(6) . . . . ?
N1 Cd1 O1 C1 4.5(9) . . . . ?
O3 Cd1 O1 C1 -175.3(7) . . . . ?
O10 Cd1 O2 C1 -81.6(7) . . . . ?
O9 Cd1 O2 C1 100.7(7) . . . . ?
O4 Cd1 O2 C1 -175.8(10) . . . . ?
N1 Cd1 O2 C1 -170.9(7) . . . . ?
O3 Cd1 O2 C1 16.5(9) . . . . ?
O1 Cd1 O2 C1 3.6(6) . . . . ?
O10 Cd1 O3 C2 -87.5(7) . . . . ?
O9 Cd1 O3 C2 90.9(7) . . . . ?
O2 Cd1 O3 C2 175.7(6) . . . . ?
O4 Cd1 O3 C2 -0.7(6) . . . . ?
N1 Cd1 O3 C2 6.4(9) . . . . ?
O1 Cd1 O3 C2 -173.9(7) . . . . ?
O10 Cd1 O4 C2 96.2(6) . . . . ?
O9 Cd1 O4 C2 -86.0(6) . . . . ?
O2 Cd1 O4 C2 -169.5(11) . . . . ?
N1 Cd1 O4 C2 -174.4(7) . . . . ?
O3 Cd1 O4 C2 0.7(6) . . . . ?
O1 Cd1 O4 C2 11.3(8) . . . . ?
O10 Cd1 N1 C23 -83.7(9) . . . . ?
O9 Cd1 N1 C23 96.5(9) . . . . ?
O2 Cd1 N1 C23 7.4(9) . . . . ?
O4 Cd1 N1 C23 -173.7(9) . . . . ?
O3 Cd1 N1 C23 -179.5(8) . . . . ?
O1 Cd1 N1 C23 0.8(12) . . . . ?
O10 Cd1 N1 C27 96.2(10) . . . . ?
O9 Cd1 N1 C27 -83.6(9) . . . . ?
O2 Cd1 N1 C27 -172.7(10) . . . . ?
O4 Cd1 N1 C27 6.2(9) . . . . ?
O3 Cd1 N1 C27 0.4(12) . . . . ?
O1 Cd1 N1 C27 -179.3(8) . . . . ?
Cd1 O2 C1 O1 -6.7(12) . . . . ?
Cd1 O2 C1 C3 178.4(8) . . . . ?
Cd1 O1 C1 O2 6.5(11) . . . . ?
Cd1 O1 C1 C3 -178.6(9) . . . . ?
Cd1 O3 C2 O4 1.3(11) . . . . ?
Cd1 O3 C2 C6 -176.8(9) . . . . ?
Cd1 O4 C2 O3 -1.4(11) . . . . ?
Cd1 O4 C2 C6 176.7(8) . . . . ?
O2 C1 C3 C4 168.4(10) . . . . ?
O1 C1 C3 C4 -6.6(15) . . . . ?
O2 C1 C3 C8 -11.5(16) . . . . ?
O1 C1 C3 C8 173.5(10) . . . . ?
C8 C3 C4 C8 1.2(17) . . . 2_756 ?
C1 C3 C4 C8 -178.7(9) . . . 2_756 ?
C7 C5 C6 C7 -2.1(17) 2_676 . . . ?
C20 C5 C6 C7 -179.7(11) . . . . ?
C7 C5 C6 C2 176.8(10) 2_676 . . . ?
C20 C5 C6 C2 -0.7(17) . . . . ?
O3 C2 C6 C7 -9.8(16) . . . . ?
O4 C2 C6 C7 172.1(10) . . . . ?
O3 C2 C6 C5 171.3(10) . . . . ?
O4 C2 C6 C5 -6.9(16) . . . . ?
C5 C6 C7 C5 2.3(18) . . . 2_676 ?
C2 C6 C7 C5 -176.7(10) . . . 2_676 ?
C4 C3 C8 C4 -1.1(16) . . . 2_756 ?
C1 C3 C8 C4 178.8(9) . . . 2_756 ?
C4 C3 C8 C13 179.6(10) . . . . ?
C1 C3 C8 C13 -0.5(17) . . . . ?
O5 C9 C10 C11 -174.4(12) . . . . ?
O6 C9 C10 C11 4.7(18) . . . . ?
O5 C9 C10 C15 4.5(18) . . . . ?
O6 C9 C10 C15 -176.5(11) . . . . ?
C15 C10 C11 C12 -3.0(16) . . . . ?
C9 C10 C11 C12 175.9(10) . . . . ?
C10 C11 C12 C13 0.8(16) . . . . ?
C11 C12 C13 C14 1.2(15) . . . . ?
C11 C12 C13 C8 179.8(9) . . . . ?
C4 C8 C13 C12 -52.4(13) 2_756 . . . ?
C3 C8 C13 C12 126.9(11) . . . . ?
C4 C8 C13 C14 126.0(11) 2_756 . . . ?
C3 C8 C13 C14 -54.7(15) . . . . ?
C12 C13 C14 C15 -1.0(15) . . . . ?
C8 C13 C14 C15 -179.5(9) . . . . ?
C13 C14 C15 C10 -1.2(16) . . . . ?
C11 C10 C15 C14 3.2(16) . . . . ?
C9 C10 C15 C14 -175.7(10) . . . . ?
O8 C16 C17 C18 -173.7(13) . . . . ?
O7 C16 C17 C18 5.0(19) . . . . ?
O8 C16 C17 C22 7(2) . . . . ?
O7 C16 C17 C22 -174.4(12) . . . . ?
C22 C17 C18 C19 -3.3(17) . . . . ?
C16 C17 C18 C19 177.3(11) . . . . ?
C17 C18 C19 C20 3.3(16) . . . . ?
C18 C19 C20 C21 -3.3(15) . . . . ?
C18 C19 C20 C5 -179.1(9) . . . . ?
C7 C5 C20 C21 -50.1(14) 2_676 . . . ?
C6 C5 C20 C21 127.4(12) . . . . ?
C7 C5 C20 C19 125.7(11) 2_676 . . . ?
C6 C5 C20 C19 -56.7(15) . . . . ?
C19 C20 C21 C22 3.5(16) . . . . ?
C5 C20 C21 C22 179.5(10) . . . . ?
C20 C21 C22 C17 -3.5(17) . . . . ?
C18 C17 C22 C21 3.3(17) . . . . ?
C16 C17 C22 C21 -177.3(11) . . . . ?
C27 N1 C23 C24 1.7(19) . . . . ?
Cd1 N1 C23 C24 -178.4(10) . . . . ?
N1 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C23 C24 C25 C28 179.5(12) . . . . ?
C24 C25 C26 C27 0.8(19) . . . . ?
C28 C25 C26 C27 -179.9(13) . . . . ?
C23 N1 C27 C26 -2.1(19) . . . . ?
Cd1 N1 C27 C26 178.0(9) . . . . ?
C25 C26 C27 N1 1(2) . . . . ?
C26 C25 C28 C28 8(3) . . . 2_667 ?
C24 C25 C28 C28 -172.6(18) . . . 2_667 ?
C33 N2 C29 C30 -1(2) . . . . ?
N2 C29 C30 C31 -2(2) . . . . ?
C29 C30 C31 C32 5(2) . . . . ?
C29 C30 C31 C34 178.6(13) . . . . ?
C30 C31 C32 C33 -3(2) . . . . ?
C34 C31 C32 C33 -177.1(14) . . . . ?
C29 N2 C33 C32 3(2) . . . . ?
C31 C32 C33 N2 0(2) . . . . ?
C32 C31 C34 C34 -6(3) . . . 2_567 ?
C30 C31 C34 C34 -180(2) . . . 2_567 ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         4.710
_refine_diff_density_min         -2.208
_refine_diff_density_rms         0.259
####################################################################### 
# 
# 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_Complex7
_database_code_depnum_ccdc_archive 'CCDC 1426945'
_audit_update_record             
;
2015-12-11 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H18 Cd2 N2 O9, H2 O'
_chemical_formula_sum            'C30 H20 Cd2 N2 O10'
_chemical_formula_weight         793.30

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'
Cd Cd -0.8075 1.2024 '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(1)/c

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

_cell_length_a                   11.1050(11)
_cell_length_b                   19.2931(16)
_cell_length_c                   15.0216(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.643(5)
_cell_angle_gamma                90.00
_cell_volume                     2615.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1347
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      26

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    1.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7280
_exptl_absorpt_correction_T_max  0.8624
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            14266
_diffrn_reflns_av_R_equivalents  0.1957
_diffrn_reflns_av_sigmaI/netI    0.1948
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5129
_reflns_number_gt                2534
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0260P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5129
_refine_ls_number_parameters     397
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_ref         0.1776
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.23919(9) -0.23880(4) -0.60476(7) 0.0316(3) Uani 1 1 d . . .
O1 O -0.4281(9) -0.1712(4) -0.6546(7) 0.040(2) Uani 1 1 d . . .
N1 N 0.4449(10) -0.2901(5) -0.4650(8) 0.029(2) Uani 1 1 d . . .
C1 C -0.4636(12) -0.1303(6) -0.6097(10) 0.031(3) Uani 1 1 d . . .
Cd2 Cd -0.34234(9) -0.22620(4) -0.39988(7) 0.0307(3) Uani 1 1 d . . .
O2 O -0.4651(8) -0.1436(4) -0.5261(7) 0.040(2) Uani 1 1 d . . .
N2 N 0.0116(10) -0.4305(5) -0.5256(8) 0.033(2) Uani 1 1 d . . .
C2 C 0.3171(13) -0.2616(6) -0.5441(10) 0.038(3) Uani 1 1 d . . .
H2 H 0.3165 -0.2244 -0.5837 0.046 Uiso 1 1 calc R . .
O3 O -0.0348(8) -0.3171(4) -0.5279(7) 0.039(2) Uani 1 1 d . . .
C3 C 0.1814(13) -0.2875(6) -0.5685(10) 0.040(3) Uani 1 1 d . . .
H3 H 0.0926 -0.2662 -0.6223 0.048 Uiso 1 1 calc R . .
O4 O -0.6435(8) 0.1936(4) -0.7376(6) 0.036(2) Uani 1 1 d . . .
C4 C 0.1804(12) -0.3430(6) -0.5139(9) 0.027(3) Uani 1 1 d . . .
O5 O -0.6071(9) 0.1570(4) -0.8598(6) 0.034(2) Uani 1 1 d . . .
C5 C 0.0411(12) -0.3642(6) -0.5275(9) 0.026(3) Uani 1 1 d . . .
O6 O -1.2104(10) -0.1813(5) -0.7959(8) 0.058(3) Uani 1 1 d . . .
C6 C -0.1100(13) -0.4501(6) -0.5194(10) 0.035(3) Uani 1 1 d . . .
H6A H -0.1962 -0.4623 -0.5919 0.042 Uiso 1 1 calc R . .
H6B H -0.1362 -0.4114 -0.4927 0.042 Uiso 1 1 calc R . .
O7 O -1.1171(10) -0.1574(5) -0.6242(8) 0.061(3) Uani 1 1 d . . .
C7 C 0.0643(13) -0.4884(6) -0.5572(10) 0.032(3) Uani 1 1 d . . .
H7A H 0.1483 -0.4733 -0.5563 0.038 Uiso 1 1 calc R . .
H7B H -0.0136 -0.5026 -0.6313 0.038 Uiso 1 1 calc R . .
O8 O 0.1547(8) 0.2207(4) -0.5701(6) 0.033(2) Uani 1 1 d . . .
C8 C 0.3185(14) -0.3720(6) -0.4323(11) 0.043(3) Uani 1 1 d . . .
H8 H 0.3242 -0.4108 -0.3932 0.052 Uiso 1 1 calc R . .
O9 O 0.1270(8) 0.1558(4) -0.6996(6) 0.036(2) Uani 1 1 d . . .
C9 C 0.4449(14) -0.3420(7) -0.4114(11) 0.043(3) Uani 1 1 d . . .
H9 H 0.5359 -0.3604 -0.3552 0.052 Uiso 1 1 calc R . .
C10 C -0.5002(11) -0.0580(5) -0.6492(8) 0.023(3) Uani 1 1 d . . .
O10 O -0.3858(15) -0.4522(8) -0.4925(11) 0.144(7) Uani 1 1 d . . .
H10A H -0.3887 -0.4217 -0.5345 0.173 Uiso 1 1 d R . .
H10B H -0.3023 -0.4355 -0.4417 0.173 Uiso 1 1 d R . .
C11 C -0.3993(12) -0.0229(6) -0.6608(9) 0.030(3) Uani 1 1 d U . .
H11 H -0.3162 -0.0462 -0.6459 0.036 Uiso 1 1 calc R . .
C12 C -0.4211(12) 0.0462(5) -0.6941(9) 0.025(3) Uani 1 1 d . . .
C13 C -0.5460(13) 0.0805(6) -0.7174(10) 0.033(3) Uani 1 1 d . . .
C14 C -0.6000(12) 0.1488(6) -0.7766(10) 0.030(3) Uani 1 1 d . . .
C15 C -0.6421(12) 0.0463(5) -0.6998(9) 0.031(3) Uani 1 1 d . . .
H15 H -0.7212 0.0706 -0.7094 0.037 Uiso 1 1 calc R . .
C16 C -0.6226(12) -0.0211(6) -0.6694(9) 0.028(3) Uani 1 1 d . . .
C17 C -0.7435(13) -0.0596(5) -0.6724(10) 0.030(3) Uani 1 1 d . . .
C18 C -0.7917(12) -0.0361(6) -0.6097(9) 0.029(3) Uani 1 1 d . . .
H18 H -0.7457 0.0018 -0.5636 0.035 Uiso 1 1 calc R . .
C19 C -0.9060(13) -0.0687(6) -0.6159(11) 0.040(3) Uani 1 1 d . . .
H19 H -0.9313 -0.0559 -0.5691 0.048 Uiso 1 1 calc R . .
C20 C -0.9834(12) -0.1208(5) -0.6924(9) 0.026(3) Uani 1 1 d . . .
C21 C -1.1126(14) -0.1573(6) -0.7021(12) 0.037(3) Uani 1 1 d . . .
C22 C -0.9377(14) -0.1444(6) -0.7561(10) 0.041(3) Uani 1 1 d . . .
H22 H -0.9887 -0.1793 -0.8077 0.049 Uiso 1 1 calc R . .
C23 C -0.8151(12) -0.1142(5) -0.7397(9) 0.025(3) Uani 1 1 d . . .
H23 H -0.7786 -0.1323 -0.7770 0.030 Uiso 1 1 calc R . .
C24 C -0.3039(12) 0.0832(6) -0.6948(9) 0.025(3) Uani 1 1 d . . .
C25 C -0.2279(13) 0.0517(6) -0.7353(11) 0.041(3) Uani 1 1 d . . .
H25 H -0.2594 0.0092 -0.7709 0.050 Uiso 1 1 calc R . .
C26 C -0.1105(14) 0.0842(6) -0.7215(10) 0.039(3) Uani 1 1 d . . .
H26 H -0.0655 0.0645 -0.7518 0.047 Uiso 1 1 calc R . .
C27 C -0.0553(12) 0.1451(5) -0.6643(9) 0.026(3) Uani 1 1 d . . .
C28 C 0.0816(13) 0.1772(6) -0.6452(9) 0.030(3) Uani 1 1 d . . .
C29 C -0.1332(13) 0.1790(6) -0.6287(9) 0.032(3) Uani 1 1 d . . .
H29 H -0.1025 0.2222 -0.5950 0.039 Uiso 1 1 calc R . .
C30 C -0.2565(12) 0.1466(6) -0.6451(9) 0.030(3) Uani 1 1 d . . .
H30 H -0.3081 0.1686 -0.6217 0.036 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
Cd1 O1 2.198(8) . ?
Cd1 O7 2.203(9) 1_655 ?
Cd1 O8 2.243(8) 3_554 ?
Cd1 O4 2.326(8) 2_443 ?
Cd1 O3 2.390(8) . ?
Cd1 O5 2.486(8) 2_443 ?
Cd1 C14 2.713(11) 2_443 ?
O1 C1 1.242(14) . ?
N1 C9 1.285(14) . ?
N1 C2 1.328(14) . ?
N1 Cd2 2.316(9) 1_655 ?
C1 O2 1.292(13) . ?
C1 C10 1.477(15) . ?
Cd2 O2 2.232(8) . ?
Cd2 O4 2.251(8) 3_454 ?
Cd2 O6 2.260(9) 4_656 ?
Cd2 N1 2.316(9) 1_455 ?
Cd2 O9 2.373(8) 3_554 ?
Cd2 O8 2.377(8) 3_554 ?
Cd2 C28 2.729(12) 3_554 ?
N2 C5 1.323(13) . ?
N2 C6 1.456(14) . ?
N2 C7 1.464(13) . ?
C2 C3 1.418(16) . ?
C2 H2 0.9300 . ?
O3 C5 1.237(13) . ?
C3 C4 1.352(15) . ?
C3 H3 0.9300 . ?
O4 C14 1.286(13) . ?
O4 Cd2 2.251(8) 3_454 ?
O4 Cd1 2.326(8) 2_453 ?
C4 C8 1.406(16) . ?
C4 C5 1.496(15) . ?
O5 C14 1.216(13) . ?
O5 Cd1 2.486(8) 2_453 ?
O6 C21 1.263(14) . ?
O6 Cd2 2.260(9) 4_455 ?
C6 C7 1.519(15) 3_544 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
O7 C21 1.200(14) . ?
O7 Cd1 2.203(9) 1_455 ?
C7 C6 1.519(15) 3_544 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
O8 C28 1.253(13) . ?
O8 Cd1 2.243(8) 3_554 ?
O8 Cd2 2.377(8) 3_554 ?
C8 C9 1.375(16) . ?
C8 H8 0.9300 . ?
O9 C28 1.254(13) . ?
O9 Cd2 2.373(8) 3_554 ?
C9 H9 0.9300 . ?
C10 C16 1.402(15) . ?
C10 C11 1.404(14) . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?
C11 C12 1.395(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(15) . ?
C12 C24 1.489(14) . ?
C13 C15 1.404(15) . ?
C13 C14 1.505(15) . ?
C14 Cd1 2.713(11) 2_453 ?
C15 C16 1.354(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.511(14) . ?
C17 C23 1.352(14) . ?
C17 C18 1.402(15) . ?
C18 C19 1.370(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(15) . ?
C19 H19 0.9300 . ?
C20 C22 1.394(15) . ?
C20 C21 1.527(16) . ?
C22 C23 1.364(15) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C30 1.370(14) . ?
C24 C25 1.430(15) . ?
C25 C26 1.349(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.372(15) . ?
C26 H26 0.9300 . ?
C27 C29 1.416(15) . ?
C27 C28 1.506(15) . ?
C28 Cd2 2.729(12) 3_554 ?
C29 C30 1.391(15) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O7 94.1(3) . 1_655 ?
O1 Cd1 O8 88.3(3) . 3_554 ?
O7 Cd1 O8 100.1(3) 1_655 3_554 ?
O1 Cd1 O4 97.4(3) . 2_443 ?
O7 Cd1 O4 106.7(3) 1_655 2_443 ?
O8 Cd1 O4 152.1(3) 3_554 2_443 ?
O1 Cd1 O3 171.4(3) . . ?
O7 Cd1 O3 91.7(3) 1_655 . ?
O8 Cd1 O3 84.4(3) 3_554 . ?
O4 Cd1 O3 87.0(3) 2_443 . ?
O1 Cd1 O5 90.4(3) . 2_443 ?
O7 Cd1 O5 161.3(3) 1_655 2_443 ?
O8 Cd1 O5 98.2(3) 3_554 2_443 ?
O4 Cd1 O5 54.6(3) 2_443 2_443 ?
O3 Cd1 O5 86.1(3) . 2_443 ?
O1 Cd1 C14 96.8(3) . 2_443 ?
O7 Cd1 C14 134.7(4) 1_655 2_443 ?
O8 Cd1 C14 124.0(3) 3_554 2_443 ?
O4 Cd1 C14 28.3(3) 2_443 2_443 ?
O3 Cd1 C14 83.6(3) . 2_443 ?
O5 Cd1 C14 26.6(3) 2_443 2_443 ?
C1 O1 Cd1 137.3(8) . . ?
C9 N1 C2 119.6(10) . . ?
C9 N1 Cd2 121.5(8) . 1_655 ?
C2 N1 Cd2 116.9(7) . 1_655 ?
O1 C1 O2 126.1(11) . . ?
O1 C1 C10 118.9(11) . . ?
O2 C1 C10 114.9(11) . . ?
O2 Cd2 O4 104.2(3) . 3_454 ?
O2 Cd2 O6 168.6(3) . 4_656 ?
O4 Cd2 O6 87.1(3) 3_454 4_656 ?
O2 Cd2 N1 93.1(3) . 1_455 ?
O4 Cd2 N1 86.3(3) 3_454 1_455 ?
O6 Cd2 N1 87.9(3) 4_656 1_455 ?
O2 Cd2 O9 91.1(3) . 3_554 ?
O4 Cd2 O9 81.1(3) 3_454 3_554 ?
O6 Cd2 O9 90.4(3) 4_656 3_554 ?
N1 Cd2 O9 167.4(3) 1_455 3_554 ?
O2 Cd2 O8 88.6(3) . 3_554 ?
O4 Cd2 O8 134.4(3) 3_454 3_554 ?
O6 Cd2 O8 83.1(3) 4_656 3_554 ?
N1 Cd2 O8 137.3(3) 1_455 3_554 ?
O9 Cd2 O8 54.6(2) 3_554 3_554 ?
O2 Cd2 C28 89.9(3) . 3_554 ?
O4 Cd2 C28 107.9(3) 3_454 3_554 ?
O6 Cd2 C28 86.3(3) 4_656 3_554 ?
N1 Cd2 C28 164.3(4) 1_455 3_554 ?
O9 Cd2 C28 27.3(3) 3_554 3_554 ?
O8 Cd2 C28 27.3(3) 3_554 3_554 ?
C1 O2 Cd2 128.3(8) . . ?
C5 N2 C6 120.2(10) . . ?
C5 N2 C7 125.4(10) . . ?
C6 N2 C7 112.5(9) . . ?
N1 C2 C3 120.4(11) . . ?
N1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C5 O3 Cd1 156.8(8) . . ?
C4 C3 C2 120.3(12) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C14 O4 Cd2 148.4(7) . 3_454 ?
C14 O4 Cd1 92.9(7) . 2_453 ?
Cd2 O4 Cd1 118.7(3) 3_454 2_453 ?
C3 C4 C8 117.0(11) . . ?
C3 C4 C5 120.5(11) . . ?
C8 C4 C5 121.7(10) . . ?
C14 O5 Cd1 87.2(7) . 2_453 ?
O3 C5 N2 122.2(11) . . ?
O3 C5 C4 116.5(10) . . ?
N2 C5 C4 120.8(10) . . ?
C21 O6 Cd2 148.2(9) . 4_455 ?
N2 C6 C7 109.8(9) . 3_544 ?
N2 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 3_544 . ?
N2 C6 H6B 109.7 . . ?
C7 C6 H6B 109.7 3_544 . ?
H6A C6 H6B 108.2 . . ?
C21 O7 Cd1 120.6(9) . 1_455 ?
N2 C7 C6 111.8(9) . 3_544 ?
N2 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 3_544 . ?
N2 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 3_544 . ?
H7A C7 H7B 107.9 . . ?
C28 O8 Cd1 140.2(7) . 3_554 ?
C28 O8 Cd2 92.2(7) . 3_554 ?
Cd1 O8 Cd2 113.6(3) 3_554 3_554 ?
C9 C8 C4 118.8(11) . . ?
C9 C8 H8 120.6 . . ?
C4 C8 H8 120.6 . . ?
C28 O9 Cd2 92.4(7) . 3_554 ?
N1 C9 C8 123.9(12) . . ?
N1 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
C16 C10 C11 118.2(10) . . ?
C16 C10 C1 124.8(10) . . ?
C11 C10 C1 116.9(10) . . ?
H10A O10 H10B 87.2 . . ?
C12 C11 C10 121.5(10) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C12 C11 119.0(10) . . ?
C13 C12 C24 121.4(10) . . ?
C11 C12 C24 119.4(10) . . ?
C12 C13 C15 119.2(10) . . ?
C12 C13 C14 124.2(11) . . ?
C15 C13 C14 116.0(10) . . ?
O5 C14 O4 124.3(11) . . ?
O5 C14 C13 119.2(11) . . ?
O4 C14 C13 116.4(11) . . ?
O5 C14 Cd1 66.2(6) . 2_453 ?
O4 C14 Cd1 58.9(6) . 2_453 ?
C13 C14 Cd1 166.2(8) . 2_453 ?
C16 C15 C13 121.7(11) . . ?
C16 C15 H15 119.1 . . ?
C13 C15 H15 119.1 . . ?
C15 C16 C10 120.3(10) . . ?
C15 C16 C17 119.8(10) . . ?
C10 C16 C17 119.4(9) . . ?
C23 C17 C18 117.7(10) . . ?
C23 C17 C16 122.1(10) . . ?
C18 C17 C16 120.1(10) . . ?
C19 C18 C17 120.5(10) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.4(11) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C22 120.6(11) . . ?
C19 C20 C21 120.5(11) . . ?
C22 C20 C21 118.8(10) . . ?
O7 C21 O6 126.1(13) . . ?
O7 C21 C20 118.6(12) . . ?
O6 C21 C20 115.2(12) . . ?
C23 C22 C20 117.4(11) . . ?
C23 C22 H22 121.3 . . ?
C20 C22 H22 121.3 . . ?
C17 C23 C22 123.9(11) . . ?
C17 C23 H23 118.0 . . ?
C22 C23 H23 118.0 . . ?
C30 C24 C25 118.5(10) . . ?
C30 C24 C12 118.9(10) . . ?
C25 C24 C12 122.3(10) . . ?
C26 C25 C24 119.7(11) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 122.2(12) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C29 119.0(10) . . ?
C26 C27 C28 120.3(10) . . ?
C29 C27 C28 120.6(10) . . ?
O8 C28 O9 120.8(11) . . ?
O8 C28 C27 120.0(11) . . ?
O9 C28 C27 119.0(10) . . ?
O8 C28 Cd2 60.5(6) . 3_554 ?
O9 C28 Cd2 60.3(6) . 3_554 ?
C27 C28 Cd2 175.3(8) . 3_554 ?
C30 C29 C27 118.8(10) . . ?
C30 C29 H29 120.6 . . ?
C27 C29 H29 120.6 . . ?
C24 C30 C29 121.6(10) . . ?
C24 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Cd1 O1 C1 -88.3(11) 1_655 . . . ?
O8 Cd1 O1 C1 11.6(11) 3_554 . . . ?
O4 Cd1 O1 C1 164.2(11) 2_443 . . . ?
O3 Cd1 O1 C1 44(2) . . . . ?
O5 Cd1 O1 C1 109.9(11) 2_443 . . . ?
C14 Cd1 O1 C1 135.7(11) 2_443 . . . ?
Cd1 O1 C1 O2 -52.9(17) . . . . ?
Cd1 O1 C1 C10 123.3(10) . . . . ?
O1 C1 O2 Cd2 21.7(17) . . . . ?
C10 C1 O2 Cd2 -154.7(7) . . . . ?
O4 Cd2 O2 C1 164.4(9) 3_454 . . . ?
O6 Cd2 O2 C1 -14(2) 4_656 . . . ?
N1 Cd2 O2 C1 -108.6(9) 1_455 . . . ?
O9 Cd2 O2 C1 83.3(9) 3_554 . . . ?
O8 Cd2 O2 C1 28.7(9) 3_554 . . . ?
C28 Cd2 O2 C1 56.0(9) 3_554 . . . ?
C9 N1 C2 C3 0.9(18) . . . . ?
Cd2 N1 C2 C3 -163.3(9) 1_655 . . . ?
O1 Cd1 O3 C5 134(2) . . . . ?
O7 Cd1 O3 C5 -94.0(19) 1_655 . . . ?
O8 Cd1 O3 C5 166.0(19) 3_554 . . . ?
O4 Cd1 O3 C5 12.6(19) 2_443 . . . ?
O5 Cd1 O3 C5 67.4(19) 2_443 . . . ?
C14 Cd1 O3 C5 40.8(19) 2_443 . . . ?
N1 C2 C3 C4 -2.2(19) . . . . ?
C2 C3 C4 C8 1.0(18) . . . . ?
C2 C3 C4 C5 171.1(11) . . . . ?
Cd1 O3 C5 N2 -82(2) . . . . ?
Cd1 O3 C5 C4 106.2(18) . . . . ?
C6 N2 C5 O3 -2.5(17) . . . . ?
C7 N2 C5 O3 160.8(11) . . . . ?
C6 N2 C5 C4 169.1(10) . . . . ?
C7 N2 C5 C4 -27.7(16) . . . . ?
C3 C4 C5 O3 -42.9(15) . . . . ?
C8 C4 C5 O3 126.8(12) . . . . ?
C3 C4 C5 N2 145.1(11) . . . . ?
C8 C4 C5 N2 -45.2(16) . . . . ?
C5 N2 C6 C7 -139.9(10) . . . 3_544 ?
C7 N2 C6 C7 54.9(13) . . . 3_544 ?
C5 N2 C7 C6 139.7(11) . . . 3_544 ?
C6 N2 C7 C6 -55.9(13) . . . 3_544 ?
C3 C4 C8 C9 1.2(18) . . . . ?
C5 C4 C8 C9 -168.7(11) . . . . ?
C2 N1 C9 C8 1.5(19) . . . . ?
Cd2 N1 C9 C8 165.0(10) 1_655 . . . ?
C4 C8 C9 N1 -3(2) . . . . ?
O1 C1 C10 C16 134.5(11) . . . . ?
O2 C1 C10 C16 -48.9(15) . . . . ?
O1 C1 C10 C11 -49.5(15) . . . . ?
O2 C1 C10 C11 127.2(11) . . . . ?
C16 C10 C11 C12 -1.6(16) . . . . ?
C1 C10 C11 C12 -177.9(10) . . . . ?
C10 C11 C12 C13 -0.7(17) . . . . ?
C10 C11 C12 C24 174.1(10) . . . . ?
C11 C12 C13 C15 4.2(17) . . . . ?
C24 C12 C13 C15 -170.6(10) . . . . ?
C11 C12 C13 C14 -166.2(11) . . . . ?
C24 C12 C13 C14 19.1(18) . . . . ?
Cd1 O5 C14 O4 -10.2(11) 2_453 . . . ?
Cd1 O5 C14 C13 165.8(9) 2_453 . . . ?
Cd2 O4 C14 O5 -172.7(9) 3_454 . . . ?
Cd1 O4 C14 O5 10.9(11) 2_453 . . . ?
Cd2 O4 C14 C13 11.2(18) 3_454 . . . ?
Cd1 O4 C14 C13 -165.1(8) 2_453 . . . ?
Cd2 O4 C14 Cd1 176.4(13) 3_454 . . 2_453 ?
C12 C13 C14 O5 46.6(17) . . . . ?
C15 C13 C14 O5 -124.0(12) . . . . ?
C12 C13 C14 O4 -137.1(11) . . . . ?
C15 C13 C14 O4 52.3(14) . . . . ?
C12 C13 C14 Cd1 156(3) . . . 2_453 ?
C15 C13 C14 Cd1 -14(4) . . . 2_453 ?
C12 C13 C15 C16 -5.5(18) . . . . ?
C14 C13 C15 C16 165.6(11) . . . . ?
C13 C15 C16 C10 3.2(18) . . . . ?
C13 C15 C16 C17 -168.3(11) . . . . ?
C11 C10 C16 C15 0.4(16) . . . . ?
C1 C10 C16 C15 176.4(11) . . . . ?
C11 C10 C16 C17 171.9(10) . . . . ?
C1 C10 C16 C17 -12.1(17) . . . . ?
C15 C16 C17 C23 116.2(13) . . . . ?
C10 C16 C17 C23 -55.4(15) . . . . ?
C15 C16 C17 C18 -59.5(15) . . . . ?
C10 C16 C17 C18 128.9(11) . . . . ?
C23 C17 C18 C19 1.1(17) . . . . ?
C16 C17 C18 C19 176.9(11) . . . . ?
C17 C18 C19 C20 -6.3(18) . . . . ?
C18 C19 C20 C22 5.8(18) . . . . ?
C18 C19 C20 C21 -179.2(11) . . . . ?
Cd1 O7 C21 O6 28.7(18) 1_455 . . . ?
Cd1 O7 C21 C20 -155.8(8) 1_455 . . . ?
Cd2 O6 C21 O7 -61(2) 4_455 . . . ?
Cd2 O6 C21 C20 123.6(14) 4_455 . . . ?
C19 C20 C21 O7 -23.7(17) . . . . ?
C22 C20 C21 O7 151.5(13) . . . . ?
C19 C20 C21 O6 152.3(12) . . . . ?
C22 C20 C21 O6 -32.6(16) . . . . ?
C19 C20 C22 C23 0.0(18) . . . . ?
C21 C20 C22 C23 -175.2(10) . . . . ?
C18 C17 C23 C22 5.1(17) . . . . ?
C16 C17 C23 C22 -170.7(11) . . . . ?
C20 C22 C23 C17 -5.6(18) . . . . ?
C13 C12 C24 C30 44.7(16) . . . . ?
C11 C12 C24 C30 -130.0(12) . . . . ?
C13 C12 C24 C25 -142.0(12) . . . . ?
C11 C12 C24 C25 43.3(16) . . . . ?
C30 C24 C25 C26 1.5(18) . . . . ?
C12 C24 C25 C26 -171.8(11) . . . . ?
C24 C25 C26 C27 3.6(19) . . . . ?
C25 C26 C27 C29 -7.0(18) . . . . ?
C25 C26 C27 C28 176.3(12) . . . . ?
Cd1 O8 C28 O9 -132.2(10) 3_554 . . . ?
Cd2 O8 C28 O9 0.1(11) 3_554 . . . ?
Cd1 O8 C28 C27 42.3(17) 3_554 . . . ?
Cd2 O8 C28 C27 174.6(9) 3_554 . . . ?
Cd1 O8 C28 Cd2 -132.3(11) 3_554 . . 3_554 ?
Cd2 O9 C28 O8 -0.1(11) 3_554 . . . ?
Cd2 O9 C28 C27 -174.7(9) 3_554 . . . ?
C26 C27 C28 O8 -160.4(11) . . . . ?
C29 C27 C28 O8 22.9(16) . . . . ?
C26 C27 C28 O9 14.1(17) . . . . ?
C29 C27 C28 O9 -162.6(11) . . . . ?
C26 C27 C28 Cd2 -66(11) . . . 3_554 ?
C29 C27 C28 Cd2 117(10) . . . 3_554 ?
C26 C27 C29 C30 5.2(17) . . . . ?
C28 C27 C29 C30 -178.1(10) . . . . ?
C25 C24 C30 C29 -3.1(17) . . . . ?
C12 C24 C30 C29 170.4(11) . . . . ?
C27 C29 C30 C24 -0.2(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.115
_refine_diff_density_min         -2.779
_refine_diff_density_rms         0.231

