# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1436966'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_audit_creation_date             2016-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H12 Mn O8'
_chemical_formula_sum            'C22 H12 Mn O8'
_chemical_formula_weight         459.26
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'
Mn 0.34779 0.73263 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740
83.75430 1.089599967
'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'

_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                   4.8040(3)
_cell_length_b                   9.8809(7)
_cell_length_c                   10.0661(9)
_cell_angle_alpha                75.987(1)
_cell_angle_beta                 81.807(2)
_cell_angle_gamma                79.391(1)
_cell_volume                     453.26(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1544
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      25
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_correction_T_min  0.9121
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             233
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.1363
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2689
_diffrn_reflns_theta_full        24.9983
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.20
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.9668
_diffrn_measured_fraction_theta_max 0.9668
_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              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                1085
_reflns_number_total             1544
_reflns_threshold_expression     I>=2u(I)
_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         0.9483
_refine_diff_density_min         -0.9052
_refine_diff_density_rms         0.1734
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             4.8575
_refine_ls_goodness_of_fit_ref   1.0052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0702
_refine_ls_restrained_S_all      1.0052
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1018P)²+0.3631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1891
_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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C9(H9), C10(H10)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
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
Mn1 Mn 1.0 0.0 0.5 0.0197(4) Uani 1.000000 2 S T P
O1 O 0.6134(8) 0.0962(4) 0.6180(4) 0.0245(10) Uani 1.000000 1 . . .
O2 O 0.2380(9) -0.0252(5) 0.6766(4) 0.0303(11) Uani 1.000000 1 . . .
O3 O -0.4081(9) 0.6696(5) 0.5519(5) 0.0341(11) Uani 1.000000 1 . . .
H3 H -0.459(11) 0.7483(19) 0.505(6) 0.0511(17) Uiso 1.000000 1 GR . .
O4 O -0.0870(9) 0.7856(4) 0.6059(5) 0.0344(11) Uani 1.000000 1 . . .
C1 C 0.4308(12) 0.0306(6) 0.7070(6) 0.0240(14) Uani 1.000000 1 . . .
C2 C 0.6019(12) -0.1099(6) 0.9329(6) 0.0235(14) Uani 1.000000 1 . . .
H2 H 0.6675(12) -0.1829(6) 0.8873(6) 0.0282(16) Uiso 1.000000 1 R . .
C3 C 0.4583(12) 0.0183(6) 0.8604(6) 0.0220(13) Uani 1.000000 1 . . .
C4 C 0.3500(11) 0.1317(6) 0.9273(6) 0.0189(13) Uani 1.000000 1 . . .
C5 C 0.1937(12) 0.2711(6) 0.8555(6) 0.0233(14) Uani 1.000000 1 . . .
C6 C -0.0109(12) 0.2766(6) 0.7641(6) 0.0245(14) Uani 1.000000 1 . . .
H6 H -0.0606(12) 0.1933(6) 0.7540(6) 0.0294(17) Uiso 1.000000 1 R . .
C7 C -0.1391(12) 0.4078(7) 0.6886(6) 0.0250(14) Uani 1.000000 1 . . .
H7 H -0.2715(12) 0.4102(7) 0.6288(6) 0.0300(17) Uiso 1.000000 1 R . .
C8 C -0.0672(11) 0.5349(6) 0.7036(6) 0.0207(13) Uani 1.000000 1 . . .
C9 C 0.1314(13) 0.5309(6) 0.7966(6) 0.0264(14) Uani 1.000000 1 . . .
H9 H 0.1799(13) 0.6146(6) 0.8064(6) 0.0317(17) Uiso 1.000000 1 R . .
C10 C 0.2552(13) 0.4008(6) 0.8740(6) 0.0248(14) Uani 1.000000 1 . . .
H10 H 0.3784(13) 0.3994(6) 0.9378(6) 0.0297(17) Uiso 1.000000 1 R . .
C11 C -0.1861(13) 0.6734(6) 0.6175(6) 0.0263(14) Uani 1.000000 1 . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.243(4) 2_756 ?
Mn1 O1 2.243(4) . ?
Mn1 O2 2.188(4) 1_655 ?
Mn1 O2 2.188(4) 2_656 ?
Mn1 O4 2.215(4) 1_645 ?
Mn1 O4 2.215(4) 2_666 ?
O1 C1 1.303(7) . ?
O2 C1 1.267(7) . ?
O3 H3 0.8200 . ?
O3 C11 1.342(7) . ?
O4 C11 1.259(7) . ?
C1 C3 1.542(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.410(8) . ?
C2 C4 1.417(8) 2_657 ?
C3 C4 1.425(8) . ?
C4 C5 1.508(8) . ?
C5 C6 1.425(8) . ?
C5 C10 1.426(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.414(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.409(9) . ?
C8 C9 1.418(8) . ?
C8 C11 1.493(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.407(8) . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 180.0 2_756 . ?
O2 Mn1 O1 91.13(15) 1_655 2_756 ?
O2 Mn1 O1 91.13(15) 2_656 . ?
O2 Mn1 O1 88.87(15) 1_655 . ?
O2 Mn1 O1 88.87(15) 2_656 2_756 ?
O2 Mn1 O2 180.0 2_656 1_655 ?
O4 Mn1 O1 90.43(15) 1_645 . ?
O4 Mn1 O1 89.57(15) 1_645 2_756 ?
O4 Mn1 O1 90.43(15) 2_666 2_756 ?
O4 Mn1 O1 89.57(15) 2_666 . ?
O4 Mn1 O2 97.23(16) 1_645 2_656 ?
O4 Mn1 O2 82.77(16) 2_666 2_656 ?
O4 Mn1 O2 97.23(16) 2_666 1_655 ?
O4 Mn1 O2 82.77(16) 1_645 1_655 ?
O4 Mn1 O4 180.0 1_645 2_666 ?
C1 O1 Mn1 127.5(4) . 2_756 ?
C1 O2 Mn1 137.4(4) . 1_455 ?
C11 O3 H3 109.5 . . ?
C11 O4 Mn1 154.5(5) . 2_666 ?
O2 C1 O1 124.9(6) . . ?
C3 C1 O1 116.8(5) . . ?
C3 C1 O2 118.3(5) . . ?
C3 C2 H2 118.8(3) . . ?
C4 C2 H2 118.8(3) 2_657 . ?
C4 C2 C3 122.4(5) 2_657 . ?
C2 C3 C1 117.3(5) . . ?
C4 C3 C1 122.2(5) . . ?
C4 C3 C2 120.5(5) . . ?
C3 C4 C2 117.1(5) . 2_657 ?
C5 C4 C2 119.9(5) . 2_657 ?
C5 C4 C3 123.0(5) . . ?
C6 C5 C4 120.9(5) . . ?
C10 C5 C4 120.6(5) . . ?
C10 C5 C6 118.4(5) . . ?
H6 C6 C5 119.8(3) . . ?
C7 C6 C5 120.5(6) . . ?
C7 C6 H6 119.8(4) . . ?
H7 C7 C6 119.8(4) . . ?
C8 C7 C6 120.3(6) . . ?
C8 C7 H7 119.8(3) . . ?
C9 C8 C7 119.7(5) . . ?
C11 C8 C7 120.8(5) . . ?
C11 C8 C9 119.5(5) . . ?
H9 C9 C8 119.9(3) . . ?
C10 C9 C8 120.2(6) . . ?
C10 C9 H9 119.9(4) . . ?
C9 C10 C5 120.7(6) . . ?
H10 C10 C5 119.6(3) . . ?
H10 C10 C9 119.6(4) . . ?
O4 C11 O3 122.0(6) . . ?
C8 C11 O3 114.8(5) . . ?
C8 C11 O4 123.2(6) . . ?

_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 1436967'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_audit_creation_date             2016-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C44 H40 Ni6 O28, 3(H2 O)'
_chemical_formula_sum            'C44 H46 Ni6 O31'
_chemical_formula_weight         1422.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_cell_length_a                   11.0031(9)
_cell_length_b                   11.2217(11)
_cell_length_c                   11.6959(11)
_cell_angle_alpha                69.1930(10)
_cell_angle_beta                 79.6760(10)
_cell_angle_gamma                81.008(2)
_cell_volume                     1321.3(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    638
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.3640
_cell_measurement_theta_min      6.8890
_exptl_absorpt_coefficient_mu    3.176
_exptl_absorpt_correction_T_max  0.8573
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_unetI/netI     0.2317
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8203
_diffrn_reflns_theta_full        71.02
_diffrn_reflns_theta_max         71.02
_diffrn_reflns_theta_min         4.08
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2156
_reflns_number_total             4949
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.178
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.00081(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4949
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1899
_refine_ls_R_factor_gt           0.0947
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0520P)²+3.1903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.2865
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H5WA,H5WB} of O5W, {H4WA,H4WB} of O4W, All O(H) groups
 At 1.5 times of:
  {H1WA,H1WB} of O1W, {H2WA,H2WB} of O2W, {H3WA,H3WB} of O3W, {H7A,H7B} of O7
2. Uiso/Uaniso restraints and constraints
Uanis(O2W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O5W(0.5) H5WA(0.5) H5WB(0.5)
4.a Riding coordinates:
 O1(H1), O1W(H1WA,H1WB), O2(H2), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,
 H4WB), O5W(H5WA,H5WB)
4.b Rotating group:
 O7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17), C18(H18),
 C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ni1 Ni 0.98467(17) 0.2453(2) 0.23813(18) 0.0255(5) Uani 1 d . . . .
Ni2 Ni 0.86347(18) 0.0176(2) 0.50069(19) 0.0284(5) Uani 1 d . . . .
Ni3 Ni 0.02843(18) 0.5735(2) 0.07488(19) 0.0268(5) Uani 1 d . . . .
O1 O 1.0131(7) 0.0709(8) 0.3710(7) 0.030(2) Uani 1 d . . . .
H1 H 1.0195 0.0191 0.3316 0.037 Uiso 1 d . . R .
O1W O 0.1252(7) 0.7288(8) 0.0500(7) 0.030(2) Uani 1 d . . . .
H1WA H 0.0780 0.7829 0.0775 0.045 Uiso 1 d . . R .
H1WB H 0.1487 0.7638 -0.0266 0.045 Uiso 1 d . . R .
O2 O 0.9424(6) 0.4165(8) 0.1033(7) 0.0264(19) Uani 1 d . . . .
H2 H 0.8653 0.4371 0.1195 0.032 Uiso 1 d . . R .
O2W O 0.7189(8) -0.0415(9) 0.6431(8) 0.045(3) Uani 1 d . . . U
H2WA H 0.6983 0.0148 0.6779 0.068 Uiso 1 d . . R .
H2WB H 0.7435 -0.1121 0.6953 0.068 Uiso 1 d . . R .
O3 O 0.8239(7) 0.1883(8) 0.2039(7) 0.0261(19) Uani 1 d . . . .
O3W O 0.8653(9) -0.1584(9) 0.4704(9) 0.050(3) Uani 1 d . . . .
H3WA H 0.7993 -0.1591 0.4425 0.075 Uiso 1 d . . R .
H3WB H 0.8696 -0.2194 0.5386 0.075 Uiso 1 d . . R .
O4 O 0.7268(7) 0.0988(9) 0.3979(8) 0.034(2) Uani 1 d . . . .
O5 O 0.2009(7) 0.4688(8) 0.0939(8) 0.031(2) Uani 1 d . . . .
O7 O -0.0063(9) 0.5573(9) 0.2628(9) 0.044(2) Uani 1 d . . . .
H7A H 0.0612 0.5581 0.2881 0.065 Uiso 1 d . . GR .
H7B H -0.0369 0.4870 0.3043 0.065 Uiso 1 d . . GR .
O8 O 0.1519(7) 0.2972(8) 0.2585(7) 0.031(2) Uani 1 d . . . .
O9 O 0.1396(9) 0.8218(9) 0.4556(8) 0.046(3) Uani 1 d . . . .
O10 O 0.1158(7) 0.6673(8) 0.6405(7) 0.0288(19) Uani 1 d . . . .
O11 O 0.9084(7) -0.1555(8) -0.1211(8) 0.036(2) Uani 1 d . . . .
O12 O 0.8644(8) -0.3101(9) 0.0571(8) 0.033(2) Uani 1 d . . . .
C1 C 0.7273(11) 0.1615(14) 0.2848(12) 0.033(3) Uani 1 d . . . .
C2 C 0.6002(10) 0.2182(10) 0.2474(10) 0.018(2) Uani 1 d . . . .
C3 C 0.5471(10) 0.1873(12) 0.1596(11) 0.027(3) Uani 1 d . . . .
C4 C 0.4297(11) 0.2443(11) 0.1350(11) 0.028(3) Uani 1 d . . . .
H4 H 0.3937 0.2245 0.0787 0.034 Uiso 1 calc . . R .
C5 C 0.3622(10) 0.3303(12) 0.1905(11) 0.028(3) Uani 1 d . . . .
C6 C 0.2266(10) 0.3660(13) 0.1829(11) 0.030(3) Uani 1 d . . . .
C7 C 0.4173(10) 0.3597(12) 0.2783(11) 0.029(3) Uani 1 d . . . .
C8 C 0.5356(10) 0.3048(12) 0.2992(11) 0.028(3) Uani 1 d . . . .
H8 H 0.5739 0.3280 0.3517 0.034 Uiso 1 calc . . R .
C9 C 0.3494(12) 0.4460(14) 0.3417(14) 0.041(4) Uani 1 d . . . .
C10 C 0.3368(11) 0.4121(15) 0.4708(13) 0.041(4) Uani 1 d . . . .
H10 H 0.3722 0.3324 0.5166 0.050 Uiso 1 calc . . R .
C11 C 0.2750(11) 0.4916(11) 0.5305(11) 0.032(3) Uani 1 d . . . .
H11 H 0.2660 0.4646 0.6162 0.038 Uiso 1 calc . . R .
C12 C 0.2230(12) 0.6175(12) 0.4627(11) 0.031(3) Uani 1 d . . . .
C13 C 0.1578(11) 0.7035(13) 0.5296(13) 0.034(3) Uani 1 d . . . .
C14 C 0.2387(11) 0.6532(13) 0.3329(11) 0.032(3) Uani 1 d . . . .
H14 H 0.2074 0.7344 0.2859 0.039 Uiso 1 calc . . R .
C15 C 0.2996(11) 0.5693(14) 0.2755(12) 0.038(3) Uani 1 d . . . .
H15 H 0.3082 0.5949 0.1899 0.045 Uiso 1 calc . . R .
C16 C 0.6085(9) 0.0843(11) 0.1120(11) 0.023(2) Uani 1 d . . . .
C17 C 0.6405(11) 0.1004(13) -0.0127(12) 0.035(3) Uani 1 d . . . .
H17 H 0.6136 0.1773 -0.0703 0.042 Uiso 1 calc . . R .
C18 C 0.7073(11) 0.0112(12) -0.0533(13) 0.036(3) Uani 1 d . . . .
H18 H 0.7230 0.0269 -0.1379 0.043 Uiso 1 calc . . R .
C19 C 0.7560(11) -0.1072(11) 0.0272(11) 0.026(3) Uani 1 d . . . .
C20 C 0.8508(11) -0.1979(14) -0.0161(12) 0.034(3) Uani 1 d . . . .
C21 C 0.7227(12) -0.1291(14) 0.1519(12) 0.038(3) Uani 1 d . . . .
H21 H 0.7456 -0.2086 0.2082 0.046 Uiso 1 calc . . R .
C22 C 0.6552(12) -0.0339(13) 0.1947(12) 0.038(3) Uani 1 d . . . .
H22 H 0.6405 -0.0482 0.2791 0.045 Uiso 1 calc . . R .
O4W O 0.0048(9) 0.9123(10) 0.1698(10) 0.062(3) Uani 1 d . . . .
H4WA H 0.0114 0.8570 0.2409 0.075 Uiso 1 d . . R .
H4WB H 0.0334 0.9805 0.1644 0.075 Uiso 1 d . . R .
O5W O 0.503(3) -0.035(2) 0.492(4) 0.100(11) Uani 0.50 d . . . .
H5WA H 0.5720 -0.0515 0.4518 0.121 Uiso 0.50 d . . R .
H5WB H 0.4564 -0.0923 0.4989 0.121 Uiso 0.50 d . . R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.040(8) . ?
Ni1 O2 2.056(8) . ?
Ni1 O3 2.118(7) . ?
Ni1 O8 2.091(7) 1_655 ?
Ni1 O10 2.071(8) 2_666 ?
Ni1 O11 2.075(9) 2_755 ?
Ni2 Ni2 2.966(4) 2_756 ?
Ni2 O1 2.082(8) 2_756 ?
Ni2 O1 2.034(8) . ?
Ni2 O2W 2.083(8) . ?
Ni2 O3W 2.123(9) . ?
Ni2 O4 1.994(8) . ?
Ni2 O9 2.035(9) 2_666 ?
Ni3 Ni3 2.992(4) 2_565 ?
Ni3 O1W 2.089(8) . ?
Ni3 O2 2.026(8) 1_455 ?
Ni3 O2 2.015(8) 2_665 ?
Ni3 O5 2.073(8) . ?
Ni3 O7 2.109(9) . ?
Ni3 O12 2.052(9) 1_465 ?
O1 Ni2 2.082(8) 2_756 ?
O1 H1 0.8499 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2 Ni3 2.015(8) 2_665 ?
O2 Ni3 2.026(8) 1_655 ?
O2 H2 0.8500 . ?
O2W H2WA 0.8498 . ?
O2W H2WB 0.8500 . ?
O3 C1 1.285(14) . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8499 . ?
O4 C1 1.259(15) . ?
O5 C6 1.283(14) . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8503 . ?
O8 Ni1 2.091(7) 1_455 ?
O8 C6 1.227(13) . ?
O9 Ni2 2.035(9) 2_666 ?
O9 C13 1.309(15) . ?
O10 Ni1 2.071(8) 2_666 ?
O10 C13 1.238(15) . ?
O11 Ni1 2.075(9) 2_755 ?
O11 C20 1.240(15) . ?
O12 Ni3 2.052(9) 1_645 ?
O12 C20 1.250(16) . ?
C1 C2 1.515(15) . ?
C2 C3 1.431(14) . ?
C2 C8 1.366(16) . ?
C3 C4 1.380(16) . ?
C3 C16 1.477(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(16) . ?
C5 C6 1.493(15) . ?
C5 C7 1.434(15) . ?
C7 C8 1.374(16) . ?
C7 C9 1.460(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.406(18) . ?
C9 C15 1.403(19) . ?
C10 H10 0.9300 . ?
C10 C11 1.353(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.437(16) . ?
C12 C13 1.475(17) . ?
C12 C14 1.410(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(16) . ?
C16 C22 1.418(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.323(17) . ?
C18 H18 0.9300 . ?
C18 C19 1.417(16) . ?
C19 C20 1.491(16) . ?
C19 C21 1.379(16) . ?
C21 H21 0.9300 . ?
C21 C22 1.394(18) . ?
C22 H22 0.9300 . ?
O4W H4WA 0.8499 . ?
O4W H4WB 0.8501 . ?
O5W O5W 0.87(5) 2_656 ?
O5W H5WA 0.8499 . ?
O5W H5WB 0.8502 . ?

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 O2 175.3(3) . . ?
O1 Ni1 O3 90.1(3) . . ?
O1 Ni1 O8 90.6(3) . 1_655 ?
O1 Ni1 O10 94.7(3) . 2_666 ?
O1 Ni1 O11 83.9(3) . 2_755 ?
O2 Ni1 O3 85.3(3) . . ?
O2 Ni1 O8 94.1(3) . 1_655 ?
O2 Ni1 O10 85.0(3) . 2_666 ?
O2 Ni1 O11 96.5(3) . 2_755 ?
O8 Ni1 O3 174.9(3) 1_655 . ?
O10 Ni1 O3 93.1(3) 2_666 . ?
O10 Ni1 O8 91.9(3) 2_666 1_655 ?
O10 Ni1 O11 177.5(3) 2_666 2_755 ?
O11 Ni1 O3 89.0(3) 2_755 . ?
O11 Ni1 O8 86.0(3) 2_755 1_655 ?
O1 Ni2 Ni2 44.5(2) . 2_756 ?
O1 Ni2 Ni2 43.3(2) 2_756 2_756 ?
O1 Ni2 O1 87.8(3) . 2_756 ?
O1 Ni2 O2W 88.1(3) 2_756 . ?
O1 Ni2 O2W 175.9(3) . . ?
O1 Ni2 O3W 93.2(3) . . ?
O1 Ni2 O3W 89.7(3) 2_756 . ?
O1 Ni2 O9 89.9(4) . 2_666 ?
O2W Ni2 Ni2 131.4(3) . 2_756 ?
O2W Ni2 O3W 87.4(4) . . ?
O3W Ni2 Ni2 91.9(3) . 2_756 ?
O4 Ni2 Ni2 144.5(3) . 2_756 ?
O4 Ni2 O1 172.0(3) . 2_756 ?
O4 Ni2 O1 100.0(3) . . ?
O4 Ni2 O2W 84.1(3) . . ?
O4 Ni2 O3W 91.6(4) . . ?
O4 Ni2 O9 91.2(4) . 2_666 ?
O9 Ni2 Ni2 87.9(3) 2_666 2_756 ?
O9 Ni2 O1 87.1(4) 2_666 2_756 ?
O9 Ni2 O2W 89.2(4) 2_666 . ?
O9 Ni2 O3W 175.4(4) 2_666 . ?
O1W Ni3 Ni3 138.7(3) . 2_565 ?
O1W Ni3 O7 85.8(3) . . ?
O2 Ni3 Ni3 42.1(2) 1_455 2_565 ?
O2 Ni3 Ni3 42.4(2) 2_665 2_565 ?
O2 Ni3 O1W 96.4(3) 2_665 . ?
O2 Ni3 O1W 176.9(3) 1_455 . ?
O2 Ni3 O2 84.5(3) 2_665 1_455 ?
O2 Ni3 O5 92.8(3) 1_455 . ?
O2 Ni3 O5 87.7(3) 2_665 . ?
O2 Ni3 O7 177.8(3) 2_665 . ?
O2 Ni3 O7 93.3(3) 1_455 . ?
O2 Ni3 O12 92.0(3) 1_455 1_465 ?
O2 Ni3 O12 93.8(3) 2_665 1_465 ?
O5 Ni3 Ni3 90.3(2) . 2_565 ?
O5 Ni3 O1W 84.3(3) . . ?
O5 Ni3 O7 92.7(4) . . ?
O7 Ni3 Ni3 135.4(3) . 2_565 ?
O12 Ni3 Ni3 93.9(3) 1_465 2_565 ?
O12 Ni3 O1W 91.0(3) 1_465 . ?
O12 Ni3 O5 175.1(3) 1_465 . ?
O12 Ni3 O7 86.0(4) 1_465 . ?
Ni1 O1 Ni2 137.0(4) . 2_756 ?
Ni1 O1 H1 102.9 . . ?
Ni2 O1 Ni1 114.6(4) . . ?
Ni2 O1 Ni2 92.2(3) . 2_756 ?
Ni2 O1 H1 102.9 . . ?
Ni2 O1 H1 102.8 2_756 . ?
Ni3 O1W H1WA 109.6 . . ?
Ni3 O1W H1WB 108.9 . . ?
H1WA O1W H1WB 109.5 . . ?
Ni1 O2 H2 106.3 . . ?
Ni3 O2 Ni1 119.5(4) 2_665 . ?
Ni3 O2 Ni1 121.4(4) 1_655 . ?
Ni3 O2 Ni3 95.5(3) 2_665 1_655 ?
Ni3 O2 H2 106.3 2_665 . ?
Ni3 O2 H2 106.3 1_655 . ?
Ni2 O2W H2WA 109.2 . . ?
Ni2 O2W H2WB 109.0 . . ?
H2WA O2W H2WB 109.5 . . ?
C1 O3 Ni1 123.1(7) . . ?
Ni2 O3W H3WA 110.0 . . ?
Ni2 O3W H3WB 108.7 . . ?
H3WA O3W H3WB 109.5 . . ?
C1 O4 Ni2 132.2(8) . . ?
C6 O5 Ni3 126.2(7) . . ?
Ni3 O7 H7A 109.7 . . ?
Ni3 O7 H7B 109.0 . . ?
H7A O7 H7B 109.4 . . ?
C6 O8 Ni1 130.7(8) . 1_455 ?
C13 O9 Ni2 126.1(8) . 2_666 ?
C13 O10 Ni1 135.4(9) . 2_666 ?
C20 O11 Ni1 132.2(9) . 2_755 ?
C20 O12 Ni3 125.8(8) . 1_645 ?
O3 C1 C2 119.2(11) . . ?
O4 C1 O3 126.2(11) . . ?
O4 C1 C2 114.4(10) . . ?
C3 C2 C1 123.3(10) . . ?
C8 C2 C1 117.5(10) . . ?
C8 C2 C3 119.2(10) . . ?
C2 C3 C16 120.4(11) . . ?
C4 C3 C2 117.5(11) . . ?
C4 C3 C16 121.6(10) . . ?
C3 C4 H4 118.4 . . ?
C3 C4 C5 123.3(12) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 C6 120.7(10) . . ?
C4 C5 C7 118.3(11) . . ?
C7 C5 C6 119.4(10) . . ?
O5 C6 C5 114.3(10) . . ?
O8 C6 O5 126.5(11) . . ?
O8 C6 C5 119.2(11) . . ?
C5 C7 C9 120.5(11) . . ?
C8 C7 C5 117.7(11) . . ?
C8 C7 C9 121.8(12) . . ?
C2 C8 C7 123.9(11) . . ?
C2 C8 H8 118.0 . . ?
C7 C8 H8 118.0 . . ?
C10 C9 C7 121.6(13) . . ?
C15 C9 C7 121.2(13) . . ?
C15 C9 C10 117.1(12) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(14) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(12) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 119.7(11) . . ?
C14 C12 C11 117.3(12) . . ?
C14 C12 C13 123.0(13) . . ?
O9 C13 C12 112.0(12) . . ?
O10 C13 O9 123.3(12) . . ?
O10 C13 C12 124.4(12) . . ?
C12 C14 H14 119.7 . . ?
C15 C14 C12 120.6(13) . . ?
C15 C14 H14 119.7 . . ?
C9 C15 H15 118.9 . . ?
C14 C15 C9 122.1(12) . . ?
C14 C15 H15 118.9 . . ?
C17 C16 C3 124.0(11) . . ?
C17 C16 C22 115.6(11) . . ?
C22 C16 C3 119.8(11) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 C16 123.0(13) . . ?
C18 C17 H17 118.5 . . ?
C17 C18 H18 118.7 . . ?
C17 C18 C19 122.5(13) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 123.2(11) . . ?
C21 C19 C18 116.3(12) . . ?
C21 C19 C20 120.0(12) . . ?
O11 C20 O12 126.0(12) . . ?
O11 C20 C19 117.3(13) . . ?
O12 C20 C19 116.8(12) . . ?
C19 C21 H21 119.5 . . ?
C19 C21 C22 121.0(13) . . ?
C22 C21 H21 119.5 . . ?
C16 C22 H22 119.4 . . ?
C21 C22 C16 121.3(12) . . ?
C21 C22 H22 119.4 . . ?
H4WA O4W H4WB 109.5 . . ?
O5W O5W H5WA 113.4 2_656 . ?
O5W O5W H5WB 138.7 2_656 . ?
H5WA O5W H5WB 107.7 . . ?

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
Ni1 O3 C1 O4 -41.3(18) . . . . ?
Ni1 O3 C1 C2 133.0(9) . . . . ?
Ni1 O8 C6 O5 37(2) 1_455 . . . ?
Ni1 O8 C6 C5 -142.5(9) 1_455 . . . ?
Ni1 O10 C13 O9 -3(2) 2_666 . . . ?
Ni1 O10 C13 C12 -176.9(8) 2_666 . . . ?
Ni1 O11 C20 O12 16.0(19) 2_755 . . . ?
Ni1 O11 C20 C19 -163.7(8) 2_755 . . . ?
Ni2 Ni2 O1 Ni1 -145.4(5) 2_756 . . . ?
Ni2 Ni2 O4 C1 4.6(15) 2_756 . . . ?
Ni2 O4 C1 O3 1(2) . . . . ?
Ni2 O4 C1 C2 -173.9(7) . . . . ?
Ni2 O9 C13 O10 38.0(18) 2_666 . . . ?
Ni2 O9 C13 C12 -147.6(9) 2_666 . . . ?
Ni3 Ni3 O5 C6 -92.6(10) 2_565 . . . ?
Ni3 O5 C6 O8 15.7(19) . . . . ?
Ni3 O5 C6 C5 -164.7(7) . . . . ?
Ni3 O12 C20 O11 34.5(17) 1_645 . . . ?
Ni3 O12 C20 C19 -145.9(8) 1_645 . . . ?
O1 Ni1 O2 Ni3 162(4) . . . 1_655 ?
O1 Ni1 O2 Ni3 -80(4) . . . 2_665 ?
O1 Ni1 O3 C1 63.8(10) . . . . ?
O1 Ni2 O1 Ni1 -145.4(5) 2_756 . . . ?
O1 Ni2 O1 Ni2 0.0 2_756 . . 2_756 ?
O1 Ni2 O4 C1 2.5(12) . . . . ?
O1 Ni2 O4 C1 170(2) 2_756 . . . ?
O1W Ni3 O5 C6 128.5(10) . . . . ?
O2 Ni1 O1 Ni2 -169(4) . . . 2_756 ?
O2 Ni1 O1 Ni2 -46(4) . . . . ?
O2 Ni1 O3 C1 -115.7(10) . . . . ?
O2 Ni3 O5 C6 -50.5(10) 1_455 . . . ?
O2 Ni3 O5 C6 -134.9(10) 2_665 . . . ?
O2W Ni2 O1 Ni1 -136(5) . . . . ?
O2W Ni2 O1 Ni2 9(5) . . . 2_756 ?
O2W Ni2 O4 C1 -178.3(12) . . . . ?
O3 Ni1 O1 Ni2 -52.2(4) . . . . ?
O3 Ni1 O1 Ni2 -175.9(6) . . . 2_756 ?
O3 Ni1 O2 Ni3 168.2(4) . . . 1_655 ?
O3 Ni1 O2 Ni3 -73.5(4) . . . 2_665 ?
O3 C1 C2 C3 65.2(16) . . . . ?
O3 C1 C2 C8 -113.4(12) . . . . ?
O3W Ni2 O1 Ni1 125.1(4) . . . . ?
O3W Ni2 O1 Ni2 -89.5(3) . . . 2_756 ?
O3W Ni2 O4 C1 -91.0(12) . . . . ?
O4 Ni2 O1 Ni1 32.9(5) . . . . ?
O4 Ni2 O1 Ni2 178.3(4) . . . 2_756 ?
O4 C1 C2 C3 -119.9(12) . . . . ?
O4 C1 C2 C8 61.5(16) . . . . ?
O7 Ni3 O5 C6 42.9(10) . . . . ?
O8 Ni1 O1 Ni2 132.8(4) 1_655 . . . ?
O8 Ni1 O1 Ni2 9.1(6) 1_655 . . 2_756 ?
O8 Ni1 O2 Ni3 101.5(4) 1_655 . . 2_665 ?
O8 Ni1 O2 Ni3 -16.9(4) 1_655 . . 1_655 ?
O8 Ni1 O3 C1 162(4) 1_655 . . . ?
O9 Ni2 O1 Ni1 -58.3(4) 2_666 . . . ?
O9 Ni2 O1 Ni2 87.1(4) 2_666 . . 2_756 ?
O9 Ni2 O4 C1 92.6(12) 2_666 . . . ?
O10 Ni1 O1 Ni2 -82.8(6) 2_666 . . 2_756 ?
O10 Ni1 O1 Ni2 40.8(4) 2_666 . . . ?
O10 Ni1 O2 Ni3 74.7(4) 2_666 . . 1_655 ?
O10 Ni1 O2 Ni3 -167.0(4) 2_666 . . 2_665 ?
O10 Ni1 O3 C1 -30.9(10) 2_666 . . . ?
O11 Ni1 O1 Ni2 95.1(6) 2_755 . . 2_756 ?
O11 Ni1 O1 Ni2 -141.3(4) 2_755 . . . ?
O11 Ni1 O2 Ni3 -103.4(4) 2_755 . . 1_655 ?
O11 Ni1 O2 Ni3 15.0(4) 2_755 . . 2_665 ?
O11 Ni1 O3 C1 147.7(10) 2_755 . . . ?
O12 Ni3 O5 C6 117(4) 1_465 . . . ?
C1 C2 C3 C4 179.1(11) . . . . ?
C1 C2 C3 C16 7.9(17) . . . . ?
C1 C2 C8 C7 -177.0(11) . . . . ?
C2 C3 C4 C5 0.6(18) . . . . ?
C2 C3 C16 C17 -125.9(13) . . . . ?
C2 C3 C16 C22 44.6(16) . . . . ?
C3 C2 C8 C7 4.3(18) . . . . ?
C3 C4 C5 C6 -166.1(11) . . . . ?
C3 C4 C5 C7 -0.6(19) . . . . ?
C3 C16 C17 C18 172.4(11) . . . . ?
C3 C16 C22 C21 -174.6(11) . . . . ?
C4 C3 C16 C17 63.2(16) . . . . ?
C4 C3 C16 C22 -126.3(13) . . . . ?
C4 C5 C6 O5 -94.5(15) . . . . ?
C4 C5 C6 O8 85.1(16) . . . . ?
C4 C5 C7 C8 2.3(18) . . . . ?
C4 C5 C7 C9 -178.2(12) . . . . ?
C5 C7 C8 C2 -4.3(19) . . . . ?
C5 C7 C9 C10 129.3(14) . . . . ?
C5 C7 C9 C15 -54.2(18) . . . . ?
C6 C5 C7 C8 167.9(11) . . . . ?
C6 C5 C7 C9 -12.6(19) . . . . ?
C7 C5 C6 O5 100.2(14) . . . . ?
C7 C5 C6 O8 -80.2(16) . . . . ?
C7 C9 C10 C11 179.4(12) . . . . ?
C7 C9 C15 C14 -178.0(12) . . . . ?
C8 C2 C3 C4 -2.3(16) . . . . ?
C8 C2 C3 C16 -173.5(11) . . . . ?
C8 C7 C9 C10 -51.2(19) . . . . ?
C8 C7 C9 C15 125.3(14) . . . . ?
C9 C7 C8 C2 176.3(12) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C10 C9 C15 C14 -1(2) . . . . ?
C10 C11 C12 C13 -179.0(12) . . . . ?
C10 C11 C12 C14 0.4(19) . . . . ?
C11 C12 C13 O9 166.4(11) . . . . ?
C11 C12 C13 O10 -19(2) . . . . ?
C11 C12 C14 C15 1.0(19) . . . . ?
C12 C14 C15 C9 0(2) . . . . ?
C13 C12 C14 C15 -179.7(12) . . . . ?
C14 C12 C13 O9 -13.0(18) . . . . ?
C14 C12 C13 O10 161.4(12) . . . . ?
C15 C9 C10 C11 3(2) . . . . ?
C16 C3 C4 C5 171.7(11) . . . . ?
C16 C17 C18 C19 -2(2) . . . . ?
C17 C16 C22 C21 -3.4(18) . . . . ?
C17 C18 C19 C20 -167.8(12) . . . . ?
C17 C18 C19 C21 4.4(19) . . . . ?
C18 C19 C20 O11 16.2(18) . . . . ?
C18 C19 C20 O12 -163.4(11) . . . . ?
C18 C19 C21 C22 -6.1(19) . . . . ?
C19 C21 C22 C16 6(2) . . . . ?
C20 C19 C21 C22 166.4(11) . . . . ?
C21 C19 C20 O11 -155.7(11) . . . . ?
C21 C19 C20 O12 24.6(17) . . . . ?
C22 C16 C17 C18 1.6(19) . . . . ?

_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_Complex3
_database_code_depnum_ccdc_archive 'CCDC 1436968'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_audit_creation_date             2016-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'0.25(C88 H40 O32 Zn4), 2(C3 H7 N O), 2(C2 H8 N)'
_chemical_formula_sum            'C32 H40 N4 O10 Zn'
_chemical_formula_weight         706.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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'
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'
Zn Zn 0.2840 1.4300 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.432(2)
_cell_length_b                   9.5422(8)
_cell_length_c                   18.9958(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.964(2)
_cell_angle_gamma                90.00
_cell_volume                     3437.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3019
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      3.02
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.8481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10730
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2774
_reflns_number_total             4252
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0420P)²+3.3298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1147
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.0000 0.00620(4) -0.2500 0.02483(13) Uani 1 d . . 2 S T P
O1 O 0.07198(9) 0.1441(2) -0.16352(13) 0.0410(5) Uani 1 d . . 1 . . .
O2 O 0.13060(11) -0.0537(2) -0.10433(15) 0.0497(6) Uani 1 d . . 1 . . .
O3 O 0.03949(10) 0.0546(2) 0.18887(14) 0.0439(5) Uani 1 d . . 1 . . .
O4 O 0.03398(11) 0.2856(2) 0.19674(14) 0.0497(6) Uani 1 d . . 1 . . .
C1 C 0.12665(13) 0.0747(3) -0.10788(17) 0.0294(6) Uani 1 d . . 1 . . .
C2 C 0.19129(12) 0.1620(3) -0.04704(16) 0.0251(5) Uani 1 d . . 1 . . .
C3 C 0.23597(12) 0.1812(3) -0.07138(16) 0.0280(6) Uani 1 d . . 1 . . .
H3 H 0.2261 0.1339 -0.1202 0.034 Uiso 1 calc . . 1 R . .
C4 C 0.20485(12) 0.2320(3) 0.02628(16) 0.0256(5) Uani 1 d . . 1 . . .
C5 C 0.16072(13) 0.2176(3) 0.05839(16) 0.0278(6) Uani 1 d . . 1 . . .
C6 C 0.14871(14) 0.3335(3) 0.09254(19) 0.0357(6) Uani 1 d . . 1 . . .
H6 H 0.1658 0.4208 0.0913 0.043 Uiso 1 calc . . 1 R . .
C7 C 0.11184(14) 0.3207(3) 0.12817(19) 0.0367(7) Uani 1 d . . 1 . . .
H7 H 0.1040 0.3997 0.1501 0.044 Uiso 1 calc . . 1 R . .
C8 C 0.08644(13) 0.1921(3) 0.13177(17) 0.0305(6) Uani 1 d . . 1 . . .
C9 C 0.04966(13) 0.1787(3) 0.17551(17) 0.0327(6) Uani 1 d . . 1 . . .
C10 C 0.09681(15) 0.0774(3) 0.09605(19) 0.0392(7) Uani 1 d . . 1 . . .
H10 H 0.0789 -0.0094 0.0964 0.047 Uiso 1 calc . . 1 R . .
C11 C 0.13336(15) 0.0892(3) 0.05980(19) 0.0364(7) Uani 1 d . . 1 . . .
H11 H 0.1397 0.0106 0.0362 0.044 Uiso 1 calc . . 1 R . .
O5 O 0.14671(15) 0.6961(3) 0.03944(17) 0.0695(7) Uani 1 d . . 1 . . .
N1 N 0.11011(16) 0.7037(3) 0.12580(19) 0.0563(7) Uani 1 d . . 1 . . .
C12 C 0.1003(2) 0.6969(3) 0.0501(2) 0.0559(9) Uani 1 d . . 1 . . .
H12 H 0.0540 0.6924 0.0006 0.067 Uiso 1 calc . . 1 R . .
C13 C 0.0514(3) 0.7058(5) 0.1323(4) 0.1003(17) Uani 1 d . . 1 . . .
H13A H 0.0079 0.7067 0.0750 0.150 Uiso 1 calc . . 1 GR . .
H13B H 0.0544 0.7881 0.1633 0.150 Uiso 1 calc . . 1 GR . .
H13C H 0.0533 0.6238 0.1629 0.150 Uiso 1 calc . . 1 GR . .
C14 C 0.1802(3) 0.7143(6) 0.2034(3) 0.117(2) Uani 1 d . . 1 . . .
H14A H 0.2133 0.6940 0.1905 0.176 Uiso 1 calc . . 1 GR . .
H14B H 0.1864 0.6484 0.2456 0.176 Uiso 1 calc . . 1 GR . .
H14C H 0.1882 0.8075 0.2264 0.176 Uiso 1 calc . . 1 GR . .
N2 N 0.12073(14) 0.3534(3) 0.37546(17) 0.0475(7) Uani 1 d . . 1 . . .
H2A H 0.0880 0.3056 0.3273 0.057 Uiso 1 calc . . 1 R . .
H2B H 0.1250 0.3123 0.4210 0.057 Uiso 1 calc . . 1 R . .
C15 C 0.18852(19) 0.3433(5) 0.3875(3) 0.0758(12) Uani 1 d . . 1 . . .
H15A H 0.1851 0.3903 0.3405 0.114 Uiso 1 calc . . 1 GR . .
H15B H 0.2000 0.2464 0.3883 0.114 Uiso 1 calc . . 1 GR . .
H15C H 0.2247 0.3865 0.4416 0.114 Uiso 1 calc . . 1 GR . .
C16 C 0.0962(2) 0.4975(3) 0.3675(3) 0.0701(11) Uani 1 d . . 1 . . .
H16A H 0.0860 0.5385 0.3151 0.105 Uiso 1 calc . . 1 GR . .
H16B H 0.1322 0.5512 0.4167 0.105 Uiso 1 calc . . 1 GR . .
H16C H 0.0543 0.4973 0.3655 0.105 Uiso 1 calc . . 1 GR . .


_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
Zn1 O1 2.0052(18) . ?
Zn1 O1 2.0052(18) 2_554 ?
Zn1 O3 1.9504(18) 6 ?
Zn1 O3 1.9504(18) 5 ?
O1 C1 1.268(3) . ?
O2 C1 1.227(3) . ?
O3 Zn1 1.9504(18) 5 ?
O3 C9 1.262(3) . ?
O4 C9 1.230(3) . ?
C1 C2 1.506(3) . ?
C2 C3 1.383(3) . ?
C2 C4 1.402(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(3) 7 ?
C4 C3 1.396(3) 7 ?
C4 C5 1.484(3) . ?
C5 C6 1.392(4) . ?
C5 C11 1.390(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(4) . ?
C8 C9 1.514(3) . ?
C8 C10 1.382(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9300 . ?
O5 C12 1.217(4) . ?
N1 C12 1.318(4) . ?
N1 C13 1.451(5) . ?
N1 C14 1.428(5) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N2 C15 1.469(4) . ?
N2 C16 1.464(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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 Zn1 O1 97.97(12) . 2_554 ?
O3 Zn1 O1 99.93(9) 6 2_554 ?
O3 Zn1 O1 102.60(8) 6 . ?
O3 Zn1 O1 99.93(9) 5 . ?
O3 Zn1 O1 102.60(8) 5 2_554 ?
O3 Zn1 O3 145.37(13) 6 5 ?
C1 O1 Zn1 106.99(17) . . ?
C9 O3 Zn1 127.62(19) . 5 ?
O1 C1 C2 114.8(2) . . ?
O2 C1 O1 125.0(3) . . ?
O2 C1 C2 120.0(2) . . ?
C3 C2 C1 115.7(2) . . ?
C3 C2 C4 119.6(2) . . ?
C4 C2 C1 124.4(2) . . ?
C2 C3 H3 118.4 . . ?
C2 C3 C4 123.2(2) . 7 ?
C4 C3 H3 118.4 7 . ?
C2 C4 C5 123.9(2) . . ?
C3 C4 C2 117.1(2) 7 . ?
C3 C4 C5 118.9(2) 7 . ?
C6 C5 C4 119.9(2) . . ?
C11 C5 C4 122.0(2) . . ?
C11 C5 C6 118.0(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 120.9(3) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 120.2(2) . . ?
C10 C8 C7 118.3(2) . . ?
C10 C8 C9 121.6(2) . . ?
O3 C9 C8 115.2(2) . . ?
O4 C9 O3 125.7(3) . . ?
O4 C9 C8 119.1(3) . . ?
C8 C10 H10 119.4 . . ?
C8 C10 C11 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C5 C11 H11 119.7 . . ?
C10 C11 C5 120.6(2) . . ?
C10 C11 H11 119.7 . . ?
C12 N1 C13 121.8(4) . . ?
C12 N1 C14 119.2(3) . . ?
C14 N1 C13 119.0(4) . . ?
O5 C12 N1 125.6(4) . . ?
O5 C12 H12 117.2 . . ?
N1 C12 H12 117.2 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H2A N2 H2B 107.7 . . ?
C15 N2 H2A 108.8 . . ?
C15 N2 H2B 108.8 . . ?
C16 N2 H2A 108.8 . . ?
C16 N2 H2B 108.8 . . ?
C16 N2 C15 113.6(3) . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 -6.7(3) . . . . ?
Zn1 O1 C1 C2 169.01(16) . . . . ?
Zn1 O3 C9 O4 -2.6(4) 5 . . . ?
Zn1 O3 C9 C8 175.53(16) 5 . . . ?
O1 Zn1 O1 C1 -171.8(2) 2_554 . . . ?
O1 C1 C2 C3 -94.4(3) . . . . ?
O1 C1 C2 C4 80.1(3) . . . . ?
O2 C1 C2 C3 81.5(3) . . . . ?
O2 C1 C2 C4 -103.9(3) . . . . ?
O3 Zn1 O1 C1 83.79(17) 5 . . . ?
O3 Zn1 O1 C1 -69.73(18) 6 . . . ?
C1 C2 C3 C4 174.8(2) . . . 7 ?
C1 C2 C4 C3 -174.3(2) . . . 7 ?
C1 C2 C4 C5 6.3(4) . . . . ?
C2 C4 C5 C6 -142.8(3) . . . . ?
C2 C4 C5 C11 40.6(4) . . . . ?
C3 C2 C4 C3 0.0(4) . . . 7 ?
C3 C2 C4 C5 -179.3(2) . . . . ?
C3 C4 C5 C6 37.9(4) 7 . . . ?
C3 C4 C5 C11 -138.8(3) 7 . . . ?
C4 C2 C3 C4 0.0(4) . . . 7 ?
C4 C5 C6 C7 -175.6(2) . . . . ?
C4 C5 C11 C10 175.2(3) . . . . ?
C5 C6 C7 C8 0.7(4) . . . . ?
C6 C5 C11 C10 -1.5(4) . . . . ?
C6 C7 C8 C9 176.6(2) . . . . ?
C6 C7 C8 C10 -2.2(4) . . . . ?
C7 C8 C9 O3 -168.2(3) . . . . ?
C7 C8 C9 O4 10.1(4) . . . . ?
C7 C8 C10 C11 1.9(4) . . . . ?
C8 C10 C11 C5 0.0(4) . . . . ?
C9 C8 C10 C11 -176.9(3) . . . . ?
C10 C8 C9 O3 10.6(4) . . . . ?
C10 C8 C9 O4 -171.2(3) . . . . ?
C11 C5 C6 C7 1.2(4) . . . . ?
C13 N1 C12 O5 179.2(3) . . . . ?
C14 N1 C12 O5 1.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


