# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1532671'
_audit_update_record             
;
2017-09-12 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C120 H104 N16 O16 Zn4)'
_chemical_formula_sum            'C30 H26 N4 O4 Zn'
_chemical_formula_weight         571.96
_chemical_absolute_configuration unk
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'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'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      orthorhombic
_space_group_IT_number           24
_space_group_name_H-M_alt        'I 21 21 21'
_space_group_name_Hall           ' I 2b 2c'
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,-z
4 -x,-y+1/2,z
5 x+1/2,y+1/2,z+1/2
6 x+1/2,-y+1/2,-z+1
7 -x+1,y+1/2,-z+1/2
8 -x+1/2,-y+1,z+1/2

_symmetry_Int_Tables_number      24
_cell_length_a                   12.5644(19)
_cell_length_b                   14.395(2)
_cell_length_c                   15.500(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2803.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3990
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.83
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.7964
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.3550
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1185.7150
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7865
_diffrn_reflns_theta_full        25.4991
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.93
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.994
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_gt                2423
_reflns_number_total             2610
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.5668
_refine_diff_density_min         -0.3297
_refine_diff_density_rms         0.0491
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.015(19)
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             10.5479
_refine_ls_goodness_of_fit_ref   1.0147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.0147
_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)+(0.0544P)²+2.1319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.0999
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C12(H12a,H12b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C2(H2), C10(H10), C6(H6), C3(H3), C14(H14), C15(H15)
;
_atom_sites_solution_primary     direct
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
Zn1 Zn 1.0 0.25 0.29297(3) 0.05110(16) Uani 1.000000 2 S T P
N1 N 1.06516(19) 0.15367(18) 0.21416(16) 0.0495(5) Uani 1.000000 1 . . .
C1 C 1.0163(3) 0.0855(2) 0.17538(18) 0.0522(8) Uani 1.000000 1 . . .
H1 H 0.9443(3) 0.0723(2) 0.18166(18) 0.0626(9) Uiso 1.000000 1 R . .
N2 N 1.0826(2) 0.03709(18) 0.12573(17) 0.0557(7) Uani 1.000000 1 . . .
C8 C 1.0624(2) -0.0061(2) -0.2023(2) 0.0571(8) Uani 1.000000 1 . . .
C5 C 1.0617(3) -0.0278(2) -0.0219(2) 0.0583(8) Uani 1.000000 1 . . .
O1 O 0.8875(3) 0.2237(2) 0.3808(2) 0.1040(11) Uani 1.000000 1 . . .
C11 C 0.8134(4) 0.1754(3) 0.3515(3) 0.0760(11) Uani 1.000000 1 . . .
C13 C 0.7407(3) 0.0572(3) 0.4564(3) 0.0719(11) Uani 1.000000 1 . . .
C9 C 1.0892(3) -0.0890(3) -0.1643(2) 0.0664(10) Uani 1.000000 1 . . .
H9 H 1.1084(3) -0.1390(3) -0.1990(2) 0.0797(11) Uiso 1.000000 1 R . .
C4 C 1.0555(4) -0.0448(3) 0.0743(2) 0.0783(12) Uani 1.000000 1 . . .
H4a H 1.1037(4) -0.0950(3) 0.0893(2) 0.0940(15) Uiso 1.000000 1 R . .
H4b H 0.9839(4) -0.0646(3) 0.0889(2) 0.0940(15) Uiso 1.000000 1 R . .
C7 C 1.0342(3) 0.0665(3) -0.1477(2) 0.0667(10) Uani 1.000000 1 . . .
H7 H 1.0146(3) 0.1235(3) -0.1711(2) 0.0801(12) Uiso 1.000000 1 R . .
C2 C 1.1685(3) 0.1492(3) 0.1875(3) 0.0707(10) Uani 1.000000 1 . . .
H2 H 1.2228(3) 0.1892(3) 0.2044(3) 0.0848(12) Uiso 1.000000 1 R . .
C10 C 1.0884(3) -0.0998(3) -0.0753(2) 0.0664(10) Uani 1.000000 1 . . .
H10 H 1.1063(3) -0.1571(3) -0.0516(2) 0.0797(11) Uiso 1.000000 1 R . .
C6 C 1.0348(3) 0.0551(3) -0.0590(2) 0.0716(11) Uani 1.000000 1 . . .
H6 H 1.0165(3) 0.1049(3) -0.0238(2) 0.0859(14) Uiso 1.000000 1 R . .
C12 C 0.7215(4) 0.1460(4) 0.4051(4) 0.0988(17) Uani 1.000000 1 . . .
H12a H 0.7041(4) 0.1956(4) 0.4450(4) 0.119(2) Uiso 1.000000 1 R . .
H12b H 0.6604(4) 0.1367(4) 0.3678(4) 0.119(2) Uiso 1.000000 1 R . .
C3 C 1.1792(3) 0.0769(3) 0.1325(3) 0.0756(11) Uani 1.000000 1 . . .
H3 H 1.2412(3) 0.0582(3) 0.1047(3) 0.0907(13) Uiso 1.000000 1 R . .
O2 O 0.8230(4) 0.1474(3) 0.2789(3) 0.155(2) Uani 1.000000 1 . . .
C14 C 0.7331(4) -0.0266(4) 0.4119(4) 0.0982(16) Uani 1.000000 1 . . .
H14 H 0.7206(4) -0.0271(4) 0.3528(4) 0.1178(19) Uiso 1.000000 1 R . .
C15 C 0.7445(6) -0.1088(4) 0.4566(4) 0.127(3) Uani 1.000000 1 . . .
H15 H 0.7446(6) -0.1648(4) 0.4267(4) 0.152(3) 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
Zn1 N1 2.021(3) . ?
Zn1 N1 2.021(3) 4_755 ?
Zn1 O1 1.999(3) 4_755 ?
Zn1 O1 1.999(3) . ?
N1 C1 1.304(4) . ?
N1 C2 1.365(5) . ?
C1 H1 0.9300 . ?
C1 N2 1.330(4) . ?
N2 C4 1.463(4) . ?
N2 C3 1.346(5) . ?
C8 C8 1.488(7) 2_554 ?
C8 C9 1.374(5) . ?
C8 C7 1.390(5) . ?
C5 C4 1.513(5) . ?
C5 C10 1.368(5) . ?
C5 C6 1.367(5) . ?
O1 C11 1.247(6) . ?
C11 C12 1.484(6) . ?
C11 O2 1.202(6) . ?
C13 C13 1.373(9) 3_656 ?
C13 C12 1.524(6) . ?
C13 C14 1.393(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(5) . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C7 H7 0.9300 . ?
C7 C6 1.385(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.352(6) . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C12 H12a 0.9700 . ?
C12 H12b 0.9700 . ?
C3 H3 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.378(8) . ?
C15 C15 1.353(14) 3_656 ?
C15 H15 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
N1 Zn1 N1 105.63(14) 4_755 . ?
O1 Zn1 N1 104.79(12) 4_755 . ?
O1 Zn1 N1 124.62(13) 4_755 4_755 ?
O1 Zn1 N1 124.62(13) . . ?
O1 Zn1 N1 104.79(12) . 4_755 ?
O1 Zn1 O1 94.1(2) . 4_755 ?
C1 N1 Zn1 127.2(2) . . ?
C2 N1 Zn1 126.9(2) . . ?
C2 N1 C1 105.8(3) . . ?
H1 C1 N1 124.25(19) . . ?
N2 C1 N1 111.5(3) . . ?
N2 C1 H1 124.25(19) . . ?
C4 N2 C1 126.3(3) . . ?
C3 N2 C1 107.2(3) . . ?
C3 N2 C4 126.5(3) . . ?
C7 C8 C9 117.0(3) . . ?
C10 C5 C4 119.1(3) . . ?
C6 C5 C4 122.9(3) . . ?
C6 C5 C10 117.9(3) . . ?
C11 O1 Zn1 112.6(3) . 4_755 ?
C12 C11 O1 122.4(5) . . ?
O2 C11 O1 116.9(5) . . ?
O2 C11 C12 120.4(5) . . ?
C14 C13 C12 117.2(5) . . ?
H9 C9 C8 119.29(19) . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 H9 119.3(2) . . ?
C5 C4 N2 113.3(3) . . ?
H4a C4 N2 108.9(2) . . ?
H4a C4 C5 108.9(2) . . ?
H4b C4 N2 108.9(2) . . ?
H4b C4 C5 108.9(2) . . ?
H4b C4 H4a 107.7 . . ?
H7 C7 C8 119.5(2) . . ?
C6 C7 C8 120.9(4) . . ?
C6 C7 H7 119.5(2) . . ?
H2 C2 N1 125.6(2) . . ?
C3 C2 N1 108.7(4) . . ?
C3 C2 H2 125.6(2) . . ?
C9 C10 C5 121.2(4) . . ?
H10 C10 C5 119.4(2) . . ?
H10 C10 C9 119.4(2) . . ?
C7 C6 C5 121.5(3) . . ?
H6 C6 C5 119.3(2) . . ?
H6 C6 C7 119.3(2) . . ?
C13 C12 C11 114.1(3) . . ?
H12a C12 C11 108.7(3) . . ?
H12a C12 C13 108.7(3) . . ?
H12b C12 C11 108.7(3) . . ?
H12b C12 C13 108.7(3) . . ?
H12b C12 H12a 107.6 . . ?
C2 C3 N2 106.7(3) . . ?
H3 C3 N2 126.6(2) . . ?
H3 C3 C2 126.6(2) . . ?
H14 C14 C13 120.4(3) . . ?
C15 C14 C13 119.2(5) . . ?
C15 C14 H14 120.4(3) . . ?
C15 C15 C14 120.7(3) 3_656 . ?
H15 C15 C14 119.7(3) . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 1532668'
_audit_update_record             
;
2017-09-12 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C120 H100 Cd4 N16 O16)'
_chemical_formula_sum            'C60 H50 Cd2 N8 O8'
_chemical_formula_weight         1235.94
_chemical_absolute_configuration unk
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'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           ' C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z

_symmetry_Int_Tables_number      5
_cell_length_a                   17.5339(13)
_cell_length_b                   16.7657(12)
_cell_length_c                   12.7103(9)
_cell_angle_alpha                90
_cell_angle_beta                 132.795(1)
_cell_angle_gamma                90
_cell_volume                     2741.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7698
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.64
_cell_measurement_theta_min      2.32
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.8916
_exptl_absorpt_correction_T_min  0.8637
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.4970
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1249.2953
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0117
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7640
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.17
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.7769
_diffrn_measured_fraction_theta_max 0.7769
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.540
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              20
_reflns_limit_k_min              -15
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_number_gt                3861
_reflns_number_total             3977
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.2322
_refine_diff_density_min         -0.2592
_refine_diff_density_rms         0.0323
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.022(17)
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             6.4331
_refine_ls_goodness_of_fit_ref   1.0334
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    47
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0180
_refine_ls_restrained_S_all      1.0334
_refine_ls_shift/su_max          0.1975
_refine_ls_shift/su_mean         0.0295
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+0.5295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0515
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C0aa(H0aa,H0ab), C9(H9a,H9b), C14(H14a,H14b)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C11(H11), C12(H12), C16(H16), C17(H17),
 C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C13(H13), C28(H28)
;
_atom_sites_solution_primary     direct
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
Cd1 Cd 0.5 0.451733(9) 0.5 0.04152(8) Uani 1.000000 2 S T P
Cd2 Cd 0.5 1.479969(9) 1.0 0.04321(8) Uani 1.000000 2 S T P
N1 N 0.58349(17) 0.53055(14) 0.6930(2) 0.0487(5) Uani 1.000000 1 . . .
C13 C 0.7037(2) 0.6027(2) 0.8862(3) 0.0672(8) Uani 1.000000 1 . . .
C28 C 0.6549(2) 1.3269(3) 0.9142(4) 0.0868(13) Uani 1.000000 1 . . .
N4 N 0.55410(16) 1.40054(15) 0.9227(2) 0.0513(5) Uani 1.000000 1 . . .
O1 O 0.64843(18) 0.46063(16) 0.5175(3) 0.0725(6) Uani 1.000000 1 . . .
O2 O 0.63435(17) 0.35991(13) 0.6088(3) 0.0653(5) Uani 1.000000 1 . . .
O3 O 0.89898(16) 0.07251(14) 0.8278(2) 0.0645(6) Uani 1.000000 1 . . .
O4 O 0.8082(2) -0.03661(16) 0.7496(3) 0.0809(7) Uani 1.000000 1 . . .
C1 C 0.68329(18) 0.39872(15) 0.5876(2) 0.0426(5) Uani 1.000000 1 . . .
C0aa C 0.7882(2) 0.36866(17) 0.6480(3) 0.0550(7) Uani 1.000000 1 . . .
H0aa H 0.8201(2) 0.40932(17) 0.6343(3) 0.0661(8) Uiso 1.000000 1 R . .
H0ab H 0.8329(2) 0.36025(17) 0.7504(3) 0.0661(8) Uiso 1.000000 1 R . .
C1aa C 0.78142(17) 0.29199(17) 0.5796(3) 0.0477(6) Uani 1.000000 1 . . .
C4 C 0.7878(2) 0.2941(2) 0.4761(3) 0.0651(8) Uani 1.000000 1 . . .
H4 H 0.7964(2) 0.3426(2) 0.4497(3) 0.0781(10) Uiso 1.000000 1 R . .
C5 C 0.7815(3) 0.2247(3) 0.4130(4) 0.0749(10) Uani 1.000000 1 . . .
H5 H 0.7859(3) 0.2263(3) 0.3441(4) 0.0898(12) Uiso 1.000000 1 R . .
C6 C 0.7685(2) 0.1522(2) 0.4517(3) 0.0620(8) Uani 1.000000 1 . . .
H6 H 0.7661(2) 0.1055(2) 0.4101(3) 0.0744(9) Uiso 1.000000 1 R . .
C7 C 0.75911(19) 0.14826(17) 0.5519(3) 0.0481(6) Uani 1.000000 1 . . .
C8 C 0.76717(19) 0.21900(17) 0.6153(3) 0.0455(5) Uani 1.000000 1 . . .
H8 H 0.76287(19) 0.21740(17) 0.6843(3) 0.0546(7) Uiso 1.000000 1 R . .
C9 C 0.7364(2) 0.06969(17) 0.5824(3) 0.0516(6) Uani 1.000000 1 . . .
H9a H 0.6744(2) 0.07619(17) 0.5668(3) 0.0619(7) Uiso 1.000000 1 R . .
H9b H 0.7199(2) 0.03150(17) 0.5122(3) 0.0619(7) Uiso 1.000000 1 R . .
C10 C 0.8206(2) 0.03308(16) 0.7310(3) 0.0449(6) Uani 1.000000 1 . . .
C11 C 0.6870(2) 0.5521(2) 0.7909(3) 0.0641(8) Uani 1.000000 1 . . .
H11 H 0.7371(2) 0.5343(2) 0.7908(3) 0.0769(10) Uiso 1.000000 1 R . .
C12 C 0.5405(2) 0.56933(19) 0.7307(3) 0.0485(6) Uani 1.000000 1 . . .
H12 H 0.4704(2) 0.56616(19) 0.6827(3) 0.0581(8) Uiso 1.000000 1 R . .
N2 N 0.61008(19) 0.61409(14) 0.8471(2) 0.0515(5) Uani 1.000000 1 . . .
C14 C 0.5876(3) 0.66679(19) 0.9151(4) 0.0634(8) Uani 1.000000 1 . . .
H14a H 0.5219(3) 0.65113(19) 0.8846(4) 0.0760(10) Uiso 1.000000 1 R . .
H14b H 0.6412(3) 0.65988(19) 1.0182(4) 0.0760(10) Uiso 1.000000 1 R . .
C15 C 0.58214(18) 0.75411(16) 0.8799(3) 0.0441(5) Uani 1.000000 1 . . .
C16 C 0.5879(2) 0.81004(18) 0.9650(3) 0.0508(6) Uani 1.000000 1 . . .
H16 H 0.5964(2) 0.79291(18) 1.0420(3) 0.0610(7) Uiso 1.000000 1 R . .
C17 C 0.5812(2) 0.88968(18) 0.9384(3) 0.0516(6) Uani 1.000000 1 . . .
H17 H 0.5868(2) 0.92571(18) 0.9990(3) 0.0619(7) Uiso 1.000000 1 R . .
C18 C 0.56625(17) 0.91842(17) 0.8225(2) 0.0436(5) Uani 1.000000 1 . . .
C19 C 0.5589(2) 0.86182(18) 0.7360(3) 0.0556(7) Uani 1.000000 1 . . .
H19 H 0.5484(2) 0.87864(18) 0.6572(3) 0.0668(8) Uiso 1.000000 1 R . .
C20 C 0.5670(2) 0.78104(18) 0.7644(3) 0.0562(7) Uani 1.000000 1 . . .
H20 H 0.5621(2) 0.74454(18) 0.7050(3) 0.0674(8) Uiso 1.000000 1 R . .
C21 C 0.55736(17) 1.00504(17) 0.7919(2) 0.0448(5) Uani 1.000000 1 . . .
C22 C 0.5120(2) 1.05687(18) 0.8214(3) 0.0530(6) Uani 1.000000 1 . . .
H22 H 0.4879(2) 1.03684(18) 0.8625(3) 0.0636(8) Uiso 1.000000 1 R . .
C23 C 0.5019(2) 1.13742(19) 0.7912(3) 0.0541(6) Uani 1.000000 1 . . .
H23 H 0.4716(2) 1.17076(19) 0.8125(3) 0.0649(8) Uiso 1.000000 1 R . .
C24 C 0.5368(2) 1.16880(17) 0.7293(3) 0.0460(6) Uani 1.000000 1 . . .
C25 C 0.5824(2) 1.11813(18) 0.7010(3) 0.0535(6) Uani 1.000000 1 . . .
H25 H 0.6068(2) 1.13842(18) 0.6604(3) 0.0643(8) Uiso 1.000000 1 R . .
C26 C 0.5930(2) 1.03732(18) 0.7316(3) 0.0537(6) Uani 1.000000 1 . . .
H26 H 0.6244(2) 1.00438(18) 0.7115(3) 0.0644(7) Uiso 1.000000 1 R . .
C27 C 0.5185(2) 1.25527(18) 0.6832(3) 0.0572(7) Uani 1.000000 1 . . .
H27 H 0.4877(2) 1.27111(18) 0.5915(3) 0.0687(8) Uiso 1.000000 1 R . .
N3 N 0.55371(16) 1.31103(14) 0.7959(2) 0.0490(5) Uani 1.000000 1 . . .
C29 C 0.4969(2) 1.3569(2) 0.8056(3) 0.0494(7) Uani 1.000000 1 . . .
H29 H 0.4247(2) 1.3581(2) 0.7371(3) 0.0592(8) Uiso 1.000000 1 R . .
C30 C 0.6546(2) 1.3805(3) 0.9910(4) 0.0857(13) Uani 1.000000 1 . . .
H30 H 0.7137(2) 1.4013(3) 1.0782(4) 0.1028(16) Uiso 1.000000 1 R . .
H13 H 0.7668(2) 0.6257(2) 0.9641(3) 0.0806(10) Uiso 1.000000 1 R . .
H28 H 0.7131(2) 1.3044(3) 0.9370(4) 0.1042(15) 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
Cd1 N1 2.242(2) . ?
Cd1 N1 2.242(2) 2_656 ?
Cd1 O1 2.461(2) 2_656 ?
Cd1 O1 2.461(2) . ?
Cd1 O2 2.325(2) . ?
Cd1 O2 2.325(2) 2_656 ?
Cd2 N4 2.215(2) . ?
Cd2 N4 2.215(2) 2_657 ?
Cd2 O3 2.251(2) 3_465 ?
Cd2 O3 2.251(2) 4_667 ?
N1 C11 1.379(4) . ?
N1 C12 1.309(4) . ?
C13 C11 1.338(5) . ?
C13 N2 1.367(4) . ?
C13 H13 0.9300 . ?
C28 N3 1.362(4) . ?
C28 C30 1.329(5) . ?
C28 H28 0.9300 . ?
N4 C29 1.314(4) . ?
N4 C30 1.376(4) . ?
O1 C1 1.227(3) . ?
O2 C1 1.243(3) . ?
O3 C10 1.242(4) . ?
O4 C10 1.240(4) . ?
C1 C0aa 1.520(4) . ?
C0aa H0aa 0.9700 . ?
C0aa H0ab 0.9700 . ?
C0aa C1aa 1.510(4) . ?
C1aa C4 1.396(4) . ?
C1aa C8 1.386(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.392(4) . ?
C7 C8 1.386(4) . ?
C7 C9 1.502(4) . ?
C8 H8 0.9300 . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C10 1.528(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 N2 1.338(4) . ?
N2 C14 1.464(4) . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C14 C15 1.515(4) . ?
C15 C16 1.383(4) . ?
C15 C20 1.377(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.363(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.396(4) . ?
C18 C19 1.391(4) . ?
C18 C21 1.484(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(4) . ?
C21 C26 1.386(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(4) . ?
C24 C25 1.373(4) . ?
C24 C27 1.514(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 N3 1.451(4) . ?
N3 C29 1.329(4) . ?
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
N1 Cd1 N1 107.77(12) 2_656 . ?
O1 Cd1 N1 90.05(9) . . ?
O1 Cd1 N1 85.85(8) 2_656 . ?
O1 Cd1 N1 90.05(9) 2_656 2_656 ?
O1 Cd1 N1 85.85(8) . 2_656 ?
O1 Cd1 O1 173.05(12) . 2_656 ?
O2 Cd1 N1 133.28(8) . 2_656 ?
O2 Cd1 N1 95.45(8) 2_656 2_656 ?
O2 Cd1 N1 95.45(8) . . ?
O2 Cd1 N1 133.28(8) 2_656 . ?
O2 Cd1 O1 53.45(7) 2_656 2_656 ?
O2 Cd1 O1 132.52(8) . 2_656 ?
O2 Cd1 O1 132.52(8) 2_656 . ?
O2 Cd1 O1 53.45(7) . . ?
O2 Cd1 O2 97.07(11) . 2_656 ?
N4 Cd2 N4 106.08(13) . 2_657 ?
O3 Cd2 N4 105.93(9) 3_465 . ?
O3 Cd2 N4 123.67(8) 3_465 2_657 ?
O3 Cd2 N4 105.93(9) 4_667 2_657 ?
O3 Cd2 N4 123.67(8) 4_667 . ?
O3 Cd2 O3 92.85(11) 4_667 3_465 ?
C11 N1 Cd1 128.5(2) . . ?
C12 N1 Cd1 125.66(19) . . ?
C12 N1 C11 105.7(2) . . ?
N2 C13 C11 106.8(3) . . ?
H13 C13 C11 126.59(19) . . ?
H13 C13 N2 126.59(16) . . ?
C30 C28 N3 106.9(3) . . ?
H28 C28 N3 126.53(17) . . ?
H28 C28 C30 126.53(18) . . ?
C29 N4 Cd2 127.58(18) . 2_657 ?
C30 N4 Cd2 128.2(2) . 2_657 ?
C30 N4 C29 104.1(2) . . ?
C1 O1 Cd1 89.36(17) . 2_656 ?
C1 O2 Cd1 95.40(16) . 2_656 ?
C10 O3 Cd2 101.92(18) . 4_637 ?
O2 C1 O1 121.6(2) . . ?
C0aa C1 O1 118.8(2) . . ?
C0aa C1 O2 119.6(2) . . ?
H0aa C0aa C1 108.90(15) . . ?
H0ab C0aa C1 108.90(15) . . ?
H0ab C0aa H0aa 107.7 . . ?
C1aa C0aa C1 113.3(2) . . ?
C1aa C0aa H0aa 108.90(15) . . ?
C1aa C0aa H0ab 108.90(14) . . ?
C4 C1aa C0aa 119.7(3) . . ?
C8 C1aa C0aa 121.6(2) . . ?
C8 C1aa C4 118.6(3) . . ?
H4 C4 C1aa 119.9(2) . . ?
C5 C4 C1aa 120.1(3) . . ?
C5 C4 H4 119.94(19) . . ?
H5 C5 C4 119.89(19) . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.89(19) . . ?
H6 C6 C5 119.45(19) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.45(19) . . ?
C8 C7 C6 117.6(3) . . ?
C9 C7 C6 119.7(3) . . ?
C9 C7 C8 122.7(2) . . ?
C7 C8 C1aa 122.3(2) . . ?
H8 C8 C1aa 118.84(16) . . ?
H8 C8 C7 118.84(16) . . ?
H9a C9 C7 107.82(15) . . ?
H9b C9 C7 107.82(15) . . ?
H9b C9 H9a 107.2 . . ?
C10 C9 C7 117.9(2) . . ?
C10 C9 H9a 107.82(15) . . ?
C10 C9 H9b 107.82(14) . . ?
O4 C10 O3 122.2(3) . . ?
C9 C10 O3 120.0(2) . . ?
C9 C10 O4 117.8(3) . . ?
C13 C11 N1 109.1(3) . . ?
H11 C11 N1 125.43(17) . . ?
H11 C11 C13 125.4(2) . . ?
H12 C12 N1 124.32(16) . . ?
N2 C12 N1 111.4(3) . . ?
N2 C12 H12 124.32(17) . . ?
C12 N2 C13 106.9(2) . . ?
C14 N2 C13 127.4(3) . . ?
C14 N2 C12 125.6(3) . . ?
H14a C14 N2 108.88(17) . . ?
H14b C14 N2 108.88(18) . . ?
H14b C14 H14a 107.7 . . ?
C15 C14 N2 113.4(2) . . ?
C15 C14 H14a 108.88(18) . . ?
C15 C14 H14b 108.88(16) . . ?
C16 C15 C14 117.9(2) . . ?
C20 C15 C14 124.0(2) . . ?
C20 C15 C16 118.0(3) . . ?
H16 C16 C15 119.25(16) . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 H16 119.25(16) . . ?
H17 C17 C16 119.25(16) . . ?
C18 C17 C16 121.5(2) . . ?
C18 C17 H17 119.25(16) . . ?
C19 C18 C17 116.7(3) . . ?
C21 C18 C17 121.7(2) . . ?
C21 C18 C19 121.6(2) . . ?
H19 C19 C18 119.25(17) . . ?
C20 C19 C18 121.5(3) . . ?
C20 C19 H19 119.25(16) . . ?
C19 C20 C15 120.7(3) . . ?
H20 C20 C15 119.64(17) . . ?
H20 C20 C19 119.64(16) . . ?
C22 C21 C18 121.2(2) . . ?
C26 C21 C18 121.4(2) . . ?
C26 C21 C22 117.4(3) . . ?
H22 C22 C21 119.18(17) . . ?
C23 C22 C21 121.6(3) . . ?
C23 C22 H22 119.18(17) . . ?
H23 C23 C22 119.80(17) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.80(16) . . ?
C25 C24 C23 118.3(3) . . ?
C27 C24 C23 121.6(2) . . ?
C27 C24 C25 119.9(3) . . ?
H25 C25 C24 119.29(17) . . ?
C26 C25 C24 121.4(3) . . ?
C26 C25 H25 119.29(17) . . ?
C25 C26 C21 120.8(3) . . ?
H26 C26 C21 119.59(17) . . ?
H26 C26 C25 119.59(17) . . ?
H27 C27 C24 123.25(14) . . ?
N3 C27 C24 113.5(2) . . ?
N3 C27 H27 123.25(14) . . ?
C27 N3 C28 125.3(2) . . ?
C29 N3 C28 106.3(2) . . ?
C29 N3 C27 128.5(2) . . ?
N3 C29 N4 112.6(2) . . ?
H29 C29 N4 123.70(15) . . ?
H29 C29 N3 123.70(15) . . ?
N4 C30 C28 110.1(3) . . ?
H30 C30 C28 124.93(18) . . ?
H30 C30 N4 124.93(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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1532666'
_audit_update_record             
;
2017-09-12 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C66.5 H54 Co2 N8 O10, H2 O'
_chemical_formula_sum            'C66.5 H56 Co2 N8 O11'
_chemical_formula_weight         1261.10
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                   12.3569(7)
_cell_length_b                   16.5347(9)
_cell_length_c                   17.0455(9)
_cell_angle_alpha                100.883(1)
_cell_angle_beta                 103.834(1)
_cell_angle_gamma                109.436(1)
_cell_volume                     3048.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4378
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.86
_cell_measurement_theta_min      2.34
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.8520
_exptl_absorpt_correction_T_min  0.8375
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.3736
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1307.9982
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17268
_diffrn_reflns_theta_full        26.3714
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.37
_diffrn_measured_fraction_theta_full 0.9852
_diffrn_measured_fraction_theta_max 0.9852
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                8086
_reflns_number_total             12290
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.2403
_refine_diff_density_min         -0.7047
_refine_diff_density_rms         0.1183
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             14.9077
_refine_ls_goodness_of_fit_ref   1.0360
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    103
_refine_ls_number_parameters     803
_refine_ls_number_reflns         12290
_refine_ls_number_restraints     474
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.0153
_refine_ls_shift/su_max          7.0391
_refine_ls_shift/su_mean         0.2113
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1480P)²+1.5660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2426
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C1aa)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq,
Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq,
Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq,
Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C66) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim
Ueq, Uanis(O4) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8)
\\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O5) \\sim Ueq,
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C64(0.5) C65(0.5)
4.a Free rotating group:
 O11(H11a,H11b)
4.b Ternary CH refined with riding coordinates:
 C62(H62)
4.c Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C9(H9a,H9b), C12(H12a,H12b), C1aa(H1aa,H1ab), C24(H24a,H24b),
 C37(H37a,H37b), C44(H44a,H44b), C57(H57a,H57b)
4.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C14(H14), C17(H17), C18(H18), C21(H21),
 C22(H22), C23(H23), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33),
  C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
 C43(H43), C46(H46), C47(H47), C49(H49), C50(H50), C52(H52), C53(H53), C55(H55),
  C56(H56), C58(H58), C59(H59), C60(H60), C16(H16)
4.e Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_atom_sites_solution_primary     direct
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 1.37852(5) 0.62569(4) 0.45904(3) 0.04190(18) Uani 1.000000 1 . . .
Co2 Co 0.09011(5) -0.12670(4) 0.14654(4) 0.04499(18) Uani 1.000000 1 . . .
N1 N 0.2208(4) -0.1156(3) 0.2483(3) 0.0610(10) Uani 1.000000 1 . . .
N2 N 0.3696(4) -0.1369(3) 0.3295(3) 0.0726(13) Uani 1.000000 1 . . .
N3 N 1.3028(3) 0.4357(3) 0.5851(3) 0.0578(10) Uani 1.000000 1 . . .
N4 N 1.3298(4) 0.5507(3) 0.5356(3) 0.0563(9) Uani 1.000000 1 . . .
N5 N 0.1397(4) -0.0346(3) 0.0867(3) 0.0635(11) Uani 1.000000 1 . . .
N6 N 0.1741(4) 0.0874(3) 0.0473(3) 0.0609(10) Uani 1.000000 1 . . .
N7 N 1.0977(3) 0.6628(3) 0.3052(3) 0.0566(9) Uani 1.000000 1 . . .
N8 N 1.2434(3) 0.6558(3) 0.4020(3) 0.0573(10) Uani 1.000000 1 . . .
O1 O 1.3963(4) 0.5314(2) 0.3820(2) 0.0714(10) Uani 1.000000 1 . U .
O2 O 1.4092(4) 0.6012(3) 0.2860(3) 0.0853(12) Uani 1.000000 1 . U .
O3 O 1.5509(4) 0.2293(3) 0.4008(3) 0.0872(12) Uani 1.000000 1 . U .
O4 O 1.4603(3) 0.2794(2) 0.4823(2) 0.0700(9) Uani 1.000000 1 . U .
O6 O -0.0621(5) -0.1452(4) 0.1772(3) 0.1056(14) Uani 1.000000 1 . U .
O7 O -0.4385(6) 0.1488(4) 0.2550(3) 0.1127(16) Uani 1.000000 1 . U .
H7 H -0.443(3) 0.182(3) 0.295(4) 0.169(2) Uiso 1.000000 1 GR . .
O8 O -0.2468(7) 0.2423(5) 0.2967(5) 0.150(2) Uani 1.000000 1 . U .
O9 O 0.0245(4) -0.2450(2) 0.0640(2) 0.0794(11) Uani 1.000000 1 . U .
O10 O 0.2067(5) -0.2187(4) 0.0564(4) 0.1212(18) Uani 1.000000 1 . U .
C1 C 1.3963(5) 0.5346(3) 0.3090(3) 0.0592(12) Uani 1.000000 1 . U .
C2 C 1.3791(6) 0.4476(4) 0.2497(4) 0.0798(16) Uani 1.000000 1 . U .
H2a H 1.3451(6) 0.4475(4) 0.1921(4) 0.0958(19) Uiso 1.000000 1 R . .
H2b H 1.4582(6) 0.4456(4) 0.2557(4) 0.0958(19) Uiso 1.000000 1 R . .
C3 C 1.2991(6) 0.3641(4) 0.2627(3) 0.0716(14) Uani 1.000000 1 . U .
C4 C 1.1748(7) 0.3418(5) 0.2421(5) 0.098(2) Uani 1.000000 1 . U .
H4 H 1.1411(7) 0.3786(5) 0.2201(5) 0.118(2) Uiso 1.000000 1 R . .
C5 C 1.1018(7) 0.2654(6) 0.2545(5) 0.108(2) Uani 1.000000 1 . U .
H5 H 1.0185(7) 0.2499(6) 0.2399(5) 0.130(3) Uiso 1.000000 1 R . .
C6 C 1.1530(6) 0.2109(5) 0.2892(4) 0.0888(18) Uani 1.000000 1 . U .
H6 H 1.1028(6) 0.1585(5) 0.2961(4) 0.107(2) Uiso 1.000000 1 R . .
C7 C 1.2755(5) 0.2335(4) 0.3129(3) 0.0711(14) Uani 1.000000 1 . U .
C8 C 1.3473(5) 0.3108(4) 0.2992(3) 0.0692(14) Uani 1.000000 1 . U .
H8 H 1.4308(5) 0.3271(4) 0.3153(3) 0.0830(17) Uiso 1.000000 1 R . .
C9 C 1.3316(6) 0.1759(4) 0.3488(4) 0.0847(18) Uani 1.000000 1 . U .
H9a H 1.2792(6) 0.1410(4) 0.3750(4) 0.102(2) Uiso 1.000000 1 R . .
H9b H 1.3378(6) 0.1344(4) 0.3033(4) 0.102(2) Uiso 1.000000 1 R . .
C10 C 1.4563(6) 0.2294(3) 0.4135(3) 0.0674(13) Uani 1.000000 1 . U .
C11 C -0.0667(6) -0.0823(5) 0.2197(4) 0.0789(16) Uani 1.000000 1 . U .
C12 C -0.1697(8) -0.0832(7) 0.2491(5) 0.115(2) Uani 1.000000 1 . U .
H12a H -0.2062(8) -0.1417(7) 0.2568(5) 0.139(3) Uiso 1.000000 1 R . .
H12b H -0.1369(8) -0.0396(7) 0.3046(5) 0.139(3) Uiso 1.000000 1 R . .
C13 C -0.2680(6) -0.0649(4) 0.1980(4) 0.0753(15) Uani 1.000000 1 . U .
C14 C -0.2594(6) 0.0197(4) 0.1996(3) 0.0720(14) Uani 1.000000 1 . U .
H14 H -0.1874(6) 0.0678(4) 0.2331(3) 0.0864(17) Uiso 1.000000 1 R . .
C1aa C -0.3372(10) 0.1333(6) 0.1599(5) 0.132(3) Uani 1.000000 1 . U .
H1aa H -0.2641(10) 0.1640(6) 0.1478(5) 0.158(3) Uiso 1.000000 1 R . .
H1ab H -0.4056(10) 0.1328(6) 0.1173(5) 0.158(3) Uiso 1.000000 1 R . .
C15 C -0.3517(7) 0.0375(5) 0.1542(4) 0.0878(17) Uani 1.000000 1 . U .
C17 C -0.4745(10) -0.1139(9) 0.1007(7) 0.153(4) Uani 1.000000 1 . U .
H17 H -0.5489(10) -0.1589(9) 0.0663(7) 0.184(4) Uiso 1.000000 1 R . .
C18 C -0.3771(10) -0.1369(6) 0.1464(6) 0.129(3) Uani 1.000000 1 . U .
H18 H -0.3872(10) -0.1962(6) 0.1414(6) 0.155(3) Uiso 1.000000 1 R . .
C20 C -0.3298(10) 0.1850(6) 0.2465(5) 0.097(2) Uani 1.000000 1 . U .
C21 C 0.3054(5) -0.1482(3) 0.2500(3) 0.0673(13) Uani 1.000000 1 . U .
H21 H 0.3186(5) -0.1755(3) 0.2022(3) 0.0807(16) Uiso 1.000000 1 R . .
C22 C 0.2347(5) -0.0812(4) 0.3314(4) 0.0808(16) Uani 1.000000 1 . U .
H22 H 0.1887(5) -0.0524(4) 0.3504(4) 0.097(2) Uiso 1.000000 1 R . .
C23 C 0.3234(6) -0.0949(5) 0.3812(4) 0.0914(19) Uani 1.000000 1 . U .
H23 H 0.3490(6) -0.0789(5) 0.4399(4) 0.110(2) Uiso 1.000000 1 R . .
C24 C 0.4727(6) -0.1617(4) 0.3543(5) 0.0921(19) Uani 1.000000 1 . U .
H24a H 0.4613(6) -0.1951(4) 0.3948(5) 0.111(2) Uiso 1.000000 1 R . .
H24b H 0.4742(6) -0.2010(4) 0.3049(5) 0.111(2) Uiso 1.000000 1 R . .
C25 C 0.5929(5) -0.0831(3) 0.3924(3) 0.0611(12) Uani 1.000000 1 . U .
C26 C 0.6895(5) -0.0921(3) 0.4437(3) 0.0610(12) Uani 1.000000 1 . U .
H26 H 0.6783(5) -0.1461(3) 0.4562(3) 0.0732(14) Uiso 1.000000 1 R . .
C27 C 0.8027(4) -0.0229(3) 0.4773(3) 0.0564(11) Uani 1.000000 1 . U .
H27 H 0.8666(4) -0.0309(3) 0.5119(3) 0.0677(13) Uiso 1.000000 1 R . .
C28 C 0.8223(4) 0.0584(3) 0.4600(3) 0.0500(10) Uani 1.000000 1 . U .
C29 C 0.7238(5) 0.0679(3) 0.4084(3) 0.0620(12) Uani 1.000000 1 . U .
H29 H 0.7347(5) 0.1221(3) 0.3965(3) 0.0744(15) Uiso 1.000000 1 R . .
C30 C 0.6115(5) -0.0012(3) 0.3749(3) 0.0696(14) Uani 1.000000 1 . U .
H30 H 0.5472(5) 0.0064(3) 0.3404(3) 0.0836(17) Uiso 1.000000 1 R . .
C31 C 0.9443(4) 0.1335(3) 0.4945(3) 0.0505(10) Uani 1.000000 1 . U .
C32 C 1.0238(4) 0.1461(3) 0.5719(3) 0.0552(11) Uani 1.000000 1 . U .
H32 H 1.0011(4) 0.1066(3) 0.6029(3) 0.0663(13) Uiso 1.000000 1 R . .
C33 C 1.1376(4) 0.2167(3) 0.6050(3) 0.0592(12) Uani 1.000000 1 . U .
H33 H 1.1897(4) 0.2238(3) 0.6575(3) 0.0710(14) Uiso 1.000000 1 R . .
C34 C 1.1732(4) 0.2760(3) 0.5602(3) 0.0566(11) Uani 1.000000 1 . U .
C35 C 1.0926(5) 0.2639(4) 0.4821(3) 0.0684(14) Uani 1.000000 1 . U .
H35 H 1.1152(5) 0.3036(4) 0.4512(3) 0.0821(16) Uiso 1.000000 1 R . .
C36 C 0.9815(5) 0.1953(3) 0.4503(3) 0.0644(13) Uani 1.000000 1 . U .
H36 H 0.9290(5) 0.1891(3) 0.3982(3) 0.0773(15) Uiso 1.000000 1 R . .
C37 C 1.3006(4) 0.3496(3) 0.5950(4) 0.0667(13) Uani 1.000000 1 . U .
H37a H 1.3515(4) 0.3318(3) 0.5661(4) 0.0800(16) Uiso 1.000000 1 R . .
H37b H 1.3344(4) 0.3563(3) 0.6545(4) 0.0800(16) Uiso 1.000000 1 R . .
C38 C 1.3395(4) 0.4733(3) 0.5285(3) 0.0566(11) Uani 1.000000 1 . U .
H38 H 1.3683(4) 0.4479(3) 0.4890(3) 0.0680(13) Uiso 1.000000 1 R . .
C39 C 1.2678(5) 0.4926(4) 0.6311(3) 0.0694(14) Uani 1.000000 1 . U .
H39 H 1.2377(5) 0.4842(4) 0.6754(3) 0.0833(17) Uiso 1.000000 1 R . .
C40 C 1.2853(5) 0.5639(4) 0.6001(3) 0.0676(13) Uani 1.000000 1 . U .
H40 H 1.2694(5) 0.6137(4) 0.6199(3) 0.0811(16) Uiso 1.000000 1 R . .
C41 C 0.1316(4) 0.0438(3) 0.0992(3) 0.0572(11) Uani 1.000000 1 . U .
H41 H 0.1005(4) 0.0660(3) 0.1389(3) 0.0687(14) Uiso 1.000000 1 R . .
C42 C 0.1913(6) -0.0412(4) 0.0232(4) 0.0825(17) Uani 1.000000 1 . U .
H42 H 0.2089(6) -0.0894(4) 0.0012(4) 0.099(2) Uiso 1.000000 1 R . .
C43 C 0.2116(6) 0.0336(4) -0.0010(4) 0.0851(17) Uani 1.000000 1 . U .
H43 H 0.2450(6) 0.0464(4) -0.0429(4) 0.102(2) Uiso 1.000000 1 R . .
C44 C 0.1801(5) 0.1756(4) 0.0432(4) 0.0722(15) Uani 1.000000 1 . U .
H44a H 0.1327(5) 0.1707(4) -0.0131(4) 0.0866(18) Uiso 1.000000 1 R . .
H44b H 0.1443(5) 0.1978(4) 0.0827(4) 0.0866(18) Uiso 1.000000 1 R . .
C45 C 0.3075(4) 0.2414(3) 0.0635(3) 0.0546(11) Uani 1.000000 1 . U .
C46 C 0.4037(4) 0.2405(3) 0.1239(3) 0.0566(11) Uani 1.000000 1 . U .
H46 H 0.3909(4) 0.1947(3) 0.1494(3) 0.0679(13) Uiso 1.000000 1 R . .
C47 C 0.5188(4) 0.3068(3) 0.1469(3) 0.0559(11) Uani 1.000000 1 . U .
H47 H 0.5821(4) 0.3051(3) 0.1881(3) 0.0671(13) Uiso 1.000000 1 R . .
C48 C 0.5419(4) 0.3760(3) 0.1097(3) 0.0523(10) Uani 1.000000 1 . U .
C49 C 0.4449(5) 0.3755(3) 0.0487(3) 0.0651(13) Uani 1.000000 1 . U .
H49 H 0.4573(5) 0.4208(3) 0.0226(3) 0.0781(16) Uiso 1.000000 1 R . .
C50 C 0.3306(5) 0.3095(3) 0.0257(3) 0.0678(13) Uani 1.000000 1 . U .
H50 H 0.2674(5) 0.3106(3) -0.0161(3) 0.0813(16) Uiso 1.000000 1 R . .
C51 C 0.6645(4) 0.4479(3) 0.1380(3) 0.0521(10) Uani 1.000000 1 . U .
C52 C 0.7682(5) 0.4314(3) 0.1654(3) 0.0622(12) Uani 1.000000 1 . U .
H52 H 0.7602(5) 0.3733(3) 0.1650(3) 0.0747(15) Uiso 1.000000 1 R . .
C53 C 0.8823(5) 0.4987(4) 0.1931(4) 0.0666(13) Uani 1.000000 1 . U .
H53 H 0.9499(5) 0.4853(4) 0.2108(4) 0.0799(16) Uiso 1.000000 1 R . .
C54 C 0.8982(4) 0.5864(3) 0.1951(3) 0.0577(11) Uani 1.000000 1 . U .
C55 C 0.7953(5) 0.6044(3) 0.1690(3) 0.0665(13) Uani 1.000000 1 . U .
H55 H 0.8038(5) 0.6627(3) 0.1698(3) 0.0798(16) Uiso 1.000000 1 R . .
C56 C 0.6806(5) 0.5369(3) 0.1418(3) 0.0648(13) Uani 1.000000 1 . U .
H56 H 0.6129(5) 0.5506(3) 0.1257(3) 0.0778(15) Uiso 1.000000 1 R . .
C57 C 1.0227(5) 0.6593(4) 0.2228(3) 0.0696(14) Uani 1.000000 1 . U .
H57a H 1.0160(5) 0.7166(4) 0.2261(3) 0.0835(17) Uiso 1.000000 1 R . .
H57b H 1.0618(5) 0.6491(4) 0.1811(3) 0.0835(17) Uiso 1.000000 1 R . .
C58 C 1.1983(4) 0.6469(3) 0.3210(3) 0.0560(11) Uani 1.000000 1 . U .
H58 H 1.2323(4) 0.6315(3) 0.2803(3) 0.0672(13) Uiso 1.000000 1 R . .
C59 C 1.0776(5) 0.6829(4) 0.3811(4) 0.0739(14) Uani 1.000000 1 . U .
H59 H 1.0133(5) 0.6964(4) 0.3899(4) 0.0887(17) Uiso 1.000000 1 R . .
C60 C 1.1676(5) 0.6793(4) 0.4398(4) 0.0705(14) Uani 1.000000 1 . U .
H60 H 1.1775(5) 0.6909(4) 0.4972(4) 0.0846(16) Uiso 1.000000 1 R . .
C61 C 0.1001(7) -0.2651(4) 0.0345(4) 0.0814(16) Uani 1.000000 1 . U .
C62 C 0.0561(9) -0.3485(5) -0.0378(5) 0.115(3) Uani 1.000000 1 . U .
H62 H 0.0702(9) -0.3445(5) -0.0914(5) 0.138(3) Uiso 1.000000 1 R . .
C63 C 0.0728(13) -0.4338(8) 0.0035(8) 0.160(4) Uani 1.000000 1 . U .
C64 C 0.1960(12) -0.4126(9) 0.0303(8) 0.083(3) Uani 0.500000 1 . U .
C65 C 0.2330(15) -0.4758(10) 0.0572(10) 0.098(4) Uani 0.500000 1 . U .
C67 C 0.0209(14) -0.5813(11) 0.0344(8) 0.171(4) Uani 1.000000 1 . U .
C68 C 0.0 -0.5 0.0 0.089(3) Uani 1.000000 2 S TU P
O5 O 0.0189(7) -0.0099(5) 0.2420(5) 0.168(3) Uani 1.000000 1 . U .
C16 C -0.4554(9) -0.0302(8) 0.1089(6) 0.131(3) Uani 1.000000 1 . U .
H16 H -0.5191(9) -0.0171(8) 0.0811(6) 0.157(4) Uiso 1.000000 1 R . .
O11 O -0.478(3) -0.326(2) 0.180(2) 0.459(10) Uani 1.000000 1 . U .
H11a H -0.41(3) -0.28(3) 0.19(4) 0.689(16) Uiso 1.000000 1 G . .
H11b H -0.51(6) -0.32(4) 0.21(3) 0.689(16) Uiso 1.000000 1 G . .
C66 C 0.1437(16) -0.5537(11) 0.0585(10) 0.218(6) Uani 1.000000 1 . U .


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 N4 2.023(4) . ?
Co1 N8 1.985(4) . ?
Co1 O1 1.948(3) . ?
Co1 O4 1.950(3) 2_866 ?
Co2 N1 1.998(4) . ?
Co2 N5 2.001(4) . ?
Co2 O6 2.012(5) . ?
Co2 O9 1.955(4) . ?
N1 C21 1.325(7) . ?
N1 C22 1.369(7) . ?
N2 C21 1.338(7) . ?
N2 C23 1.363(8) . ?
N2 C24 1.458(8) . ?
N3 C37 1.457(6) . ?
N3 C38 1.331(6) . ?
N3 C39 1.357(6) . ?
N4 C38 1.311(6) . ?
N4 C40 1.356(6) . ?
N5 C41 1.314(6) . ?
N5 C42 1.386(7) . ?
N6 C41 1.338(6) . ?
N6 C43 1.366(7) . ?
N6 C44 1.452(6) . ?
N7 C57 1.464(6) . ?
N7 C58 1.331(6) . ?
N7 C59 1.377(7) . ?
N8 C58 1.319(6) . ?
N8 C60 1.371(6) . ?
O1 C1 1.256(6) . ?
O2 C1 1.212(6) . ?
O3 C10 1.239(7) . ?
O4 C10 1.280(6) . ?
O6 C11 1.178(7) . ?
O7 H7 0.8200 . ?
O7 C20 1.332(10) . ?
O8 C20 1.145(10) . ?
O9 C61 1.266(8) . ?
O10 C61 1.203(8) . ?
C1 C2 1.511(7) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C2 C3 1.499(8) . ?
C3 C4 1.391(9) . ?
C3 C8 1.377(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.402(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.368(9) . ?
C7 C8 1.390(8) . ?
C7 C9 1.488(8) . ?
C8 H8 0.9300 . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C10 1.512(8) . ?
C11 C12 1.472(9) . ?
C11 O5 1.221(9) . ?
C12 H12a 0.9700 . ?
C12 H12b 0.9700 . ?
C12 C13 1.470(9) . ?
C13 C14 1.363(8) . ?
C13 C18 1.406(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(8) . ?
C1aa H1aa 0.9700 . ?
C1aa H1ab 0.9700 . ?
C1aa C15 1.514(10) . ?
C1aa C20 1.524(10) . ?
C15 C16 1.318(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.472(14) . ?
C17 C16 1.299(13) . ?
C18 H18 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.327(9) . ?
C23 H23 0.9300 . ?
C24 H24a 0.9700 . ?
C24 H24b 0.9700 . ?
C24 C25 1.500(7) . ?
C25 C26 1.371(7) . ?
C25 C30 1.397(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(6) . ?
C28 C29 1.396(7) . ?
C28 C31 1.489(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.371(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.374(7) . ?
C31 C36 1.403(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.391(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(7) . ?
C34 C35 1.392(7) . ?
C34 C37 1.522(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.357(7) . ?
C36 H36 0.9300 . ?
C37 H37a 0.9700 . ?
C37 H37b 0.9700 . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.355(7) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.342(8) . ?
C43 H43 0.9300 . ?
C44 H44a 0.9700 . ?
C44 H44b 0.9700 . ?
C44 C45 1.497(7) . ?
C45 C46 1.380(6) . ?
C45 C50 1.383(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.383(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.392(6) . ?
C48 C49 1.383(7) . ?
C48 C51 1.476(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.374(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.389(7) . ?
C51 C56 1.404(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.374(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.390(7) . ?
C54 C55 1.392(7) . ?
C54 C57 1.499(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.381(7) . ?
C56 H56 0.9300 . ?
C57 H57a 0.9700 . ?
C57 H57b 0.9700 . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C59 C60 1.332(7) . ?
C60 H60 0.9300 . ?
C61 C62 1.502(9) . ?
C62 H62 0.9800 . ?
C62 C63 1.740(15) . ?
C62 C67 1.254(15) 2_545 ?
C63 C64 1.379(17) . ?
C63 C67 1.311(16) 2_545 ?
C63 C68 1.143(13) . ?
C64 C65 1.381(19) . ?
C65 C66 1.398(19) . ?
C67 C68 1.636(16) . ?
C67 C66 1.360(17) . ?
C16 H16 0.9300 . ?
O11 H11a 0.8500 . ?
O11 H11b 0.8499 . ?

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
N8 Co1 N4 111.01(16) . . ?
O1 Co1 N4 94.57(16) . . ?
O1 Co1 N8 111.30(16) . . ?
O4 Co1 N4 109.76(16) 2_866 . ?
O4 Co1 N8 119.71(16) 2_866 . ?
O4 Co1 O1 107.56(16) 2_866 . ?
N5 Co2 N1 114.87(17) . . ?
O6 Co2 N1 108.05(19) . . ?
O6 Co2 N5 117.8(2) . . ?
O9 Co2 N1 111.64(17) . . ?
O9 Co2 N5 107.77(17) . . ?
O9 Co2 O6 94.9(2) . . ?
C21 N1 Co2 127.1(4) . . ?
C22 N1 Co2 127.7(4) . . ?
C22 N1 C21 104.9(5) . . ?
C23 N2 C21 107.0(5) . . ?
C24 N2 C21 125.4(6) . . ?
C24 N2 C23 127.5(5) . . ?
C38 N3 C37 126.2(4) . . ?
C39 N3 C37 126.9(4) . . ?
C39 N3 C38 106.9(4) . . ?
C38 N4 Co1 121.4(3) . . ?
C40 N4 Co1 132.3(3) . . ?
C40 N4 C38 106.2(4) . . ?
C41 N5 Co2 127.9(4) . . ?
C42 N5 Co2 126.0(4) . . ?
C42 N5 C41 106.1(4) . . ?
C43 N6 C41 107.2(4) . . ?
C44 N6 C41 126.6(5) . . ?
C44 N6 C43 126.2(5) . . ?
C58 N7 C57 126.6(5) . . ?
C59 N7 C57 126.7(4) . . ?
C59 N7 C58 106.7(4) . . ?
C58 N8 Co1 128.6(3) . . ?
C60 N8 Co1 124.8(4) . . ?
C60 N8 C58 106.1(4) . . ?
C1 O1 Co1 121.0(3) . . ?
C10 O4 Co1 111.6(3) . 2_866 ?
C11 O6 Co2 117.3(5) . . ?
C20 O7 H7 109.5 . . ?
C61 O9 Co2 115.4(4) . . ?
O2 C1 O1 124.2(5) . . ?
C2 C1 O1 114.8(5) . . ?
C2 C1 O2 121.1(5) . . ?
H2a C2 C1 108.4(3) . . ?
H2b C2 C1 108.4(3) . . ?
H2b C2 H2a 107.5 . . ?
C3 C2 C1 115.4(5) . . ?
C3 C2 H2a 108.4(3) . . ?
C3 C2 H2b 108.4(3) . . ?
C4 C3 C2 120.1(6) . . ?
C8 C3 C2 121.0(6) . . ?
C8 C3 C4 118.7(6) . . ?
H4 C4 C3 120.0(4) . . ?
C5 C4 C3 120.0(7) . . ?
C5 C4 H4 120.0(5) . . ?
H5 C5 C4 120.0(5) . . ?
C6 C5 C4 119.9(7) . . ?
C6 C5 H5 120.0(4) . . ?
H6 C6 C5 119.5(4) . . ?
C7 C6 C5 121.0(6) . . ?
C7 C6 H6 119.5(4) . . ?
C8 C7 C6 117.9(6) . . ?
C9 C7 C6 121.9(6) . . ?
C9 C7 C8 120.1(6) . . ?
C7 C8 C3 122.4(6) . . ?
H8 C8 C3 118.8(3) . . ?
H8 C8 C7 118.8(4) . . ?
H9a C9 C7 109.0(4) . . ?
H9b C9 C7 109.0(3) . . ?
H9b C9 H9a 107.8 . . ?
C10 C9 C7 112.8(5) . . ?
C10 C9 H9a 109.0(3) . . ?
C10 C9 H9b 109.0(3) . . ?
O4 C10 O3 120.7(5) . . ?
C9 C10 O3 123.2(5) . . ?
C9 C10 O4 116.0(5) . . ?
C12 C11 O6 125.0(7) . . ?
O5 C11 O6 119.1(7) . . ?
O5 C11 C12 115.9(7) . . ?
H12a C12 C11 107.4(4) . . ?
H12b C12 C11 107.4(5) . . ?
H12b C12 H12a 106.9 . . ?
C13 C12 C11 119.8(6) . . ?
C13 C12 H12a 107.4(5) . . ?
C13 C12 H12b 107.4(4) . . ?
C14 C13 C12 122.8(7) . . ?
C18 C13 C12 119.4(7) . . ?
C18 C13 C14 117.8(7) . . ?
H14 C14 C13 118.4(4) . . ?
C15 C14 C13 123.2(6) . . ?
C15 C14 H14 118.4(4) . . ?
H1ab C1aa H1aa 107.8 . . ?
C15 C1aa H1aa 109.0(5) . . ?
C15 C1aa H1ab 109.0(5) . . ?
C20 C1aa H1aa 109.0(6) . . ?
C20 C1aa H1ab 109.0(5) . . ?
C20 C1aa C15 112.8(6) . . ?
C1aa C15 C14 120.6(7) . . ?
C16 C15 C14 118.6(8) . . ?
C16 C15 C1aa 120.7(8) . . ?
C18 C17 H17 120.3(6) . . ?
C16 C17 H17 120.3(7) . . ?
C16 C17 C18 119.4(10) . . ?
C17 C18 C13 116.8(8) . . ?
H18 C18 C13 121.6(5) . . ?
H18 C18 C17 121.6(6) . . ?
O8 C20 O7 125.4(8) . . ?
C1aa C20 O7 107.0(8) . . ?
C1aa C20 O8 127.6(10) . . ?
N2 C21 N1 111.0(5) . . ?
H21 C21 N1 124.5(3) . . ?
H21 C21 N2 124.5(3) . . ?
H22 C22 N1 124.8(3) . . ?
C23 C22 N1 110.3(6) . . ?
C23 C22 H22 124.8(4) . . ?
C22 C23 N2 106.7(5) . . ?
H23 C23 N2 126.7(3) . . ?
H23 C23 C22 126.7(4) . . ?
H24a C24 N2 108.8(4) . . ?
H24b C24 N2 108.8(4) . . ?
H24b C24 H24a 107.7 . . ?
C25 C24 N2 113.9(5) . . ?
C25 C24 H24a 108.8(3) . . ?
C25 C24 H24b 108.8(4) . . ?
C26 C25 C24 119.5(5) . . ?
C30 C25 C24 122.1(5) . . ?
C30 C25 C26 118.3(5) . . ?
H26 C26 C25 119.3(3) . . ?
C27 C26 C25 121.5(5) . . ?
C27 C26 H26 119.3(3) . . ?
H27 C27 C26 119.6(3) . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.6(3) . . ?
C29 C28 C27 117.9(4) . . ?
C31 C28 C27 121.6(4) . . ?
C31 C28 C29 120.5(4) . . ?
H29 C29 C28 119.4(3) . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.4(3) . . ?
C29 C30 C25 120.5(5) . . ?
H30 C30 C25 119.8(3) . . ?
H30 C30 C29 119.8(3) . . ?
C32 C31 C28 121.2(4) . . ?
C36 C31 C28 121.3(4) . . ?
C36 C31 C32 117.5(4) . . ?
H32 C32 C31 119.2(3) . . ?
C33 C32 C31 121.6(4) . . ?
C33 C32 H32 119.2(3) . . ?
H33 C33 C32 119.9(3) . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H33 119.9(3) . . ?
C35 C34 C33 118.4(4) . . ?
C37 C34 C33 119.5(5) . . ?
C37 C34 C35 122.0(4) . . ?
H35 C35 C34 119.4(3) . . ?
C36 C35 C34 121.1(5) . . ?
C36 C35 H35 119.4(3) . . ?
C35 C36 C31 121.2(5) . . ?
H36 C36 C31 119.4(3) . . ?
H36 C36 C35 119.4(3) . . ?
C34 C37 N3 112.8(4) . . ?
H37a C37 N3 109.0(3) . . ?
H37a C37 C34 109.0(3) . . ?
H37b C37 N3 109.0(3) . . ?
H37b C37 C34 109.0(3) . . ?
H37b C37 H37a 107.8 . . ?
N4 C38 N3 111.4(4) . . ?
H38 C38 N3 124.3(3) . . ?
H38 C38 N4 124.3(3) . . ?
H39 C39 N3 126.7(3) . . ?
C40 C39 N3 106.7(4) . . ?
C40 C39 H39 126.7(3) . . ?
C39 C40 N4 108.8(5) . . ?
H40 C40 N4 125.6(3) . . ?
H40 C40 C39 125.6(3) . . ?
N6 C41 N5 111.0(5) . . ?
H41 C41 N5 124.5(3) . . ?
H41 C41 N6 124.5(3) . . ?
H42 C42 N5 125.7(3) . . ?
C43 C42 N5 108.5(5) . . ?
C43 C42 H42 125.7(4) . . ?
C42 C43 N6 107.2(5) . . ?
H43 C43 N6 126.4(3) . . ?
H43 C43 C42 126.4(4) . . ?
H44a C44 N6 109.1(3) . . ?
H44b C44 N6 109.1(3) . . ?
H44b C44 H44a 107.9 . . ?
C45 C44 N6 112.4(4) . . ?
C45 C44 H44a 109.1(3) . . ?
C45 C44 H44b 109.1(3) . . ?
C46 C45 C44 121.9(4) . . ?
C50 C45 C44 120.0(4) . . ?
C50 C45 C46 117.9(4) . . ?
H46 C46 C45 119.6(3) . . ?
C47 C46 C45 120.8(4) . . ?
C47 C46 H46 119.6(3) . . ?
H47 C47 C46 119.3(3) . . ?
C48 C47 C46 121.3(4) . . ?
C48 C47 H47 119.3(3) . . ?
C49 C48 C47 117.2(4) . . ?
C51 C48 C47 120.1(4) . . ?
C51 C48 C49 122.6(4) . . ?
H49 C49 C48 119.3(3) . . ?
C50 C49 C48 121.4(4) . . ?
C50 C49 H49 119.3(3) . . ?
C49 C50 C45 121.3(5) . . ?
H50 C50 C45 119.4(3) . . ?
H50 C50 C49 119.4(3) . . ?
C52 C51 C48 121.6(4) . . ?
C56 C51 C48 121.0(4) . . ?
C56 C51 C52 117.3(4) . . ?
H52 C52 C51 119.2(3) . . ?
C53 C52 C51 121.6(5) . . ?
C53 C52 H52 119.2(3) . . ?
H53 C53 C52 119.5(3) . . ?
C54 C53 C52 121.0(5) . . ?
C54 C53 H53 119.5(3) . . ?
C55 C54 C53 118.1(5) . . ?
C57 C54 C53 121.1(5) . . ?
C57 C54 C55 120.8(4) . . ?
H55 C55 C54 119.6(3) . . ?
C56 C55 C54 120.8(5) . . ?
C56 C55 H55 119.6(3) . . ?
C55 C56 C51 121.0(5) . . ?
H56 C56 C51 119.5(3) . . ?
H56 C56 C55 119.5(3) . . ?
C54 C57 N7 111.7(4) . . ?
H57a C57 N7 109.3(3) . . ?
H57a C57 C54 109.3(3) . . ?
H57b C57 N7 109.3(3) . . ?
H57b C57 C54 109.3(3) . . ?
H57b C57 H57a 107.9 . . ?
N8 C58 N7 111.0(4) . . ?
H58 C58 N7 124.5(3) . . ?
H58 C58 N8 124.5(3) . . ?
H59 C59 N7 126.5(3) . . ?
C60 C59 N7 107.0(5) . . ?
C60 C59 H59 126.5(3) . . ?
C59 C60 N8 109.1(5) . . ?
H60 C60 N8 125.4(3) . . ?
H60 C60 C59 125.4(3) . . ?
O10 C61 O9 124.7(6) . . ?
C62 C61 O9 119.6(7) . . ?
C62 C61 O10 115.5(7) . . ?
H62 C62 C61 120.3(4) . . ?
C63 C62 C61 108.1(7) . . ?
C63 C62 H62 120.3(5) . . ?
C67 C62 C61 117.5(10) 2_545 . ?
C67 C62 H62 120.3(7) 2_545 . ?
C67 C62 C63 48.7(8) 2_545 . ?
C64 C63 C62 105.2(10) . . ?
C67 C63 C62 45.9(8) 2_545 . ?
C67 C63 C64 151.0(15) 2_545 . ?
C68 C63 C62 129.1(11) . . ?
C68 C63 C64 124.9(12) . . ?
C68 C63 C67 83.3(12) . 2_545 ?
C65 C64 C63 116.8(13) . . ?
C66 C65 C64 117.7(15) . . ?
C63 C67 C62 85.4(12) 2_545 2_545 ?
C68 C67 C62 129.2(12) . 2_545 ?
C68 C67 C63 43.9(8) . 2_545 ?
C66 C67 C62 128.5(16) . 2_545 ?
C66 C67 C63 145.9(17) . 2_545 ?
C66 C67 C68 102.4(13) . . ?
C63 C68 C63 180.0 2_545 . ?
C67 C68 C63 52.7(8) . 2_545 ?
C67 C68 C63 127.3(8) . . ?
C67 C68 C63 127.3(8) 2_545 2_545 ?
C67 C68 C63 52.7(8) 2_545 . ?
C67 C68 C67 180.0 2_545 . ?
C17 C16 C15 124.2(10) . . ?
H16 C16 C15 117.9(6) . . ?
H16 C16 C17 117.9(7) . . ?
H11b O11 H11a 109.5 . . ?
C67 C66 C65 130.5(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O1 0.0100
O2 0.0200
O3 0.0200
O4 0.0200
O6 0.0100
O7 0.0100
O8 0.0200
O9 0.0100
O10 0.0200
C1 0.0100
C2 0.0100
C3 0.0100
C4 0.0100
C5 0.0100
C6 0.0100
C7 0.0100
C8 0.0100
C9 0.0100
C10 0.0100
C11 0.0100
C12 0.0100
C13 0.0100
C14 0.0100
C1aa 0.0100
C15 0.0100
C17 0.0100
C18 0.0100
C20 0.0100
C21 0.0100
C22 0.0100
C23 0.0100
C24 0.0100
C25 0.0100
C26 0.0100
C27 0.0100
C28 0.0100
C29 0.0100
C30 0.0100
C31 0.0100
C32 0.0100
C33 0.0100
C34 0.0100
C35 0.0100
C36 0.0100
C37 0.0100
C38 0.0100
C39 0.0100
C40 0.0100
C41 0.0100
C42 0.0100
C43 0.0100
C44 0.0100
C45 0.0100
C46 0.0100
C47 0.0100
C48 0.0100
C49 0.0100
C50 0.0100
C51 0.0100
C52 0.0100
C53 0.0100
C54 0.0100
C55 0.0100
C56 0.0100
C57 0.0100
C58 0.0100
C59 0.0100
C60 0.0100
C61 0.0100
C62 0.0100
C63 0.0100
C64 0.0100
C65 0.0100
C67 0.0100
C68 0.0100
O5 0.0200
C16 0.0100
O11 0.0100
C66 0.0100

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1532667'
_audit_update_record             
;
2017-09-12 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_formula_moiety         'C30 H27 Cl N4 O4 Pd, H2 O'
_chemical_formula_sum            'C30 H29 Cl N4 O5 Pd'
_chemical_formula_weight         667.46
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
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'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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'
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'
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'
Pd -0.98845 1.01473 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593017578
'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                   10.2073(14)
_cell_length_b                   10.5715(15)
_cell_length_c                   15.142(2)
_cell_angle_alpha                109.687(2)
_cell_angle_beta                 99.922(2)
_cell_angle_gamma                92.742(2)
_cell_volume                     1505.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4378
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.73
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.4723
_exptl_crystal_density_meas      none
_exptl_crystal_description       block
_exptl_crystal_F_000             678.6039
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8492
_diffrn_reflns_theta_full        25.4981
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.26
_diffrn_measured_fraction_theta_full 0.9884
_diffrn_measured_fraction_theta_max 0.9884
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              11
_reflns_limit_k_min              -12
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4903
_reflns_number_total             5550
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.8282
_refine_diff_density_min         -0.8041
_refine_diff_density_rms         0.1096
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             9.0255
_refine_ls_goodness_of_fit_ref   0.9561
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    53
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5550
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      0.9556
_refine_ls_shift/su_max          5.0978
_refine_ls_shift/su_mean         0.1773
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0823P)²+3.5070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1323
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Rigid bond restraints
 O5
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
3. Uiso/Uaniso restraints and constraints
O5: within 2A with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(O5) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
4.a Free rotating group:
 O5(H5a,H5b)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C9(H9a,H9b), C14(H14a,H14b), C24(H24a,H24b)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4a), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C29(H29), C30(H30)
4.d Idealised tetrahedral OH refined as rotating group:
 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_refinement_flags_posn
_atom_site_refinement_flags_adp
Pd1 Pd 0.86811(3) 0.08472(3) 0.44074(2) 0.03427(13) Uani 1.000000 . .
Cl1 Cl 1.09788(11) 0.15896(11) 0.55359(8) 0.0474(3) Uani 1.000000 . .
N1 N 0.7294(4) 0.1209(4) 0.5452(3) 0.0475(9) Uani 1.000000 . .
N2 N 0.5617(4) 0.1831(5) 0.6151(3) 0.0562(11) Uani 1.000000 . .
N3 N 0.8858(4) 0.2852(4) 0.4118(3) 0.0484(9) Uani 1.000000 . .
N4 N 0.9759(4) 0.4397(4) 0.3666(3) 0.0478(9) Uani 1.000000 . .
O1 O 0.6851(4) 0.0179(4) 0.3112(2) 0.0634(10) Uani 1.000000 . .
O2 O 0.8800(4) -0.0080(4) 0.2715(2) 0.0578(9) Uani 1.000000 . .
O3 O 0.1794(5) 0.1150(5) 0.2433(3) 0.0804(13) Uani 1.000000 . .
O4 O 0.0174(4) -0.0387(5) 0.1421(3) 0.0800(12) Uani 1.000000 . .
H4 H -0.016(4) -0.024(7) 0.1897(13) 0.1200(19) Uiso 1.000000 GR .
C1 C 0.7557(5) -0.0092(6) 0.2496(3) 0.0533(12) Uani 1.000000 . .
C2 C 0.6900(7) -0.0444(8) 0.1456(4) 0.0773(19) Uani 1.000000 . .
H2a H 0.7569(7) -0.0313(8) 0.1102(4) 0.093(2) Uiso 1.000000 R .
H2b H 0.6541(7) -0.1391(8) 0.1193(4) 0.093(2) Uiso 1.000000 R .
C3 C 0.5787(6) 0.0405(6) 0.1327(3) 0.0576(13) Uani 1.000000 . .
C4 C 0.4477(6) -0.0128(6) 0.1139(3) 0.0589(13) Uani 1.000000 . .
H4a H 0.4280(6) -0.1024(6) 0.1082(3) 0.0706(16) Uiso 1.000000 R .
C5 C 0.3429(6) 0.0651(7) 0.1031(4) 0.0657(15) Uani 1.000000 . .
C6 C 0.3735(8) 0.1958(8) 0.1110(5) 0.084(2) Uani 1.000000 . .
H6 H 0.3053(8) 0.2489(8) 0.1036(5) 0.100(2) Uiso 1.000000 R .
C7 C 0.5072(9) 0.2500(8) 0.1303(5) 0.091(2) Uani 1.000000 . .
H7 H 0.5278(9) 0.3395(8) 0.1362(5) 0.109(3) Uiso 1.000000 R .
C8 C 0.6089(7) 0.1714(7) 0.1406(5) 0.0755(17) Uani 1.000000 . .
H8 H 0.6977(7) 0.2076(7) 0.1528(5) 0.091(2) Uiso 1.000000 R .
C9 C 0.2015(6) 0.0048(10) 0.0807(5) 0.098(3) Uani 1.000000 . .
H9a H 0.1508(6) 0.0379(10) 0.0343(5) 0.118(3) Uiso 1.000000 R .
H9b H 0.1982(6) -0.0924(10) 0.0508(5) 0.118(3) Uiso 1.000000 R .
C10 C 0.1339(5) 0.0340(6) 0.1654(4) 0.0593(13) Uani 1.000000 . .
C11 C 0.6393(5) 0.2032(6) 0.5575(3) 0.0522(11) Uani 1.000000 . .
H11 H 0.6295(5) 0.2690(6) 0.5295(3) 0.0626(14) Uiso 1.000000 R .
C12 C 0.7081(7) 0.0423(6) 0.5981(4) 0.0693(16) Uani 1.000000 . .
H12 H 0.7579(7) -0.0272(6) 0.6033(4) 0.083(2) Uiso 1.000000 R .
C13 C 0.6058(8) 0.0795(6) 0.6410(5) 0.0779(19) Uani 1.000000 . .
H13 H 0.5715(8) 0.0419(6) 0.6809(5) 0.093(2) Uiso 1.000000 R .
C14 C 0.4504(5) 0.2587(8) 0.6430(4) 0.0729(18) Uani 1.000000 . .
H14a H 0.4414(5) 0.3261(8) 0.6127(4) 0.087(2) Uiso 1.000000 R .
H14b H 0.3683(5) 0.1972(8) 0.6198(4) 0.087(2) Uiso 1.000000 R .
C15 C 0.4679(5) 0.3278(5) 0.7496(4) 0.0530(12) Uani 1.000000 . .
C16 C 0.5918(5) 0.3725(7) 0.8089(4) 0.0756(19) Uani 1.000000 . .
H16 H 0.6684(5) 0.3584(7) 0.7831(4) 0.091(2) Uiso 1.000000 R .
C17 C 0.6040(5) 0.4377(7) 0.9058(4) 0.0716(17) Uani 1.000000 . .
H17 H 0.6891(5) 0.4652(7) 0.9442(4) 0.086(2) Uiso 1.000000 R .
C18 C 0.4932(4) 0.4637(4) 0.9481(3) 0.0441(10) Uani 1.000000 . .
C19 C 0.3701(5) 0.4176(6) 0.8871(4) 0.0564(13) Uani 1.000000 . .
H19 H 0.2931(5) 0.4325(6) 0.9124(4) 0.0676(15) Uiso 1.000000 R .
C20 C 0.3571(5) 0.3503(6) 0.7901(4) 0.0562(13) Uani 1.000000 . .
H20 H 0.2722(5) 0.3198(6) 0.7517(4) 0.0674(15) Uiso 1.000000 R .
C21 C 0.9957(5) 0.3354(5) 0.3958(4) 0.0521(12) Uani 1.000000 . .
H21 H 1.0778(5) 0.3020(5) 0.4040(4) 0.0625(14) Uiso 1.000000 R .
C22 C 0.7915(6) 0.3620(6) 0.3916(4) 0.0647(14) Uani 1.000000 . .
H22 H 0.7023(6) 0.3507(6) 0.3961(4) 0.0776(17) Uiso 1.000000 R .
C23 C 0.8455(6) 0.4570(6) 0.3640(5) 0.0704(16) Uani 1.000000 . .
H23 H 0.8014(6) 0.5225(6) 0.3464(5) 0.0844(19) Uiso 1.000000 R .
C24 C 1.0756(6) 0.5227(6) 0.3451(3) 0.0569(13) Uani 1.000000 . .
H24a H 1.0783(6) 0.6162(6) 0.3861(3) 0.0683(16) Uiso 1.000000 R .
H24b H 1.1631(6) 0.4940(6) 0.3596(3) 0.0683(16) Uiso 1.000000 R .
C25 C 1.0474(5) 0.5141(5) 0.2420(3) 0.0482(11) Uani 1.000000 . .
C26 C 1.0387(9) 0.3929(6) 0.1674(4) 0.086(2) Uani 1.000000 . .
H26 H 1.0457(9) 0.3133(6) 0.1805(4) 0.103(3) Uiso 1.000000 R .
C27 C 1.0199(8) 0.3879(6) 0.0737(4) 0.079(2) Uani 1.000000 . .
H27 H 1.0142(8) 0.3047(6) 0.0250(4) 0.095(2) Uiso 1.000000 R .
C28 C 1.0093(4) 0.5028(4) 0.0506(3) 0.0406(9) Uani 1.000000 . .
C29 C 1.0161(6) 0.6218(5) 0.1256(4) 0.0579(13) Uani 1.000000 . .
H29 H 1.0083(6) 0.7014(5) 0.1126(4) 0.0695(16) Uiso 1.000000 R .
C30 C 1.0341(6) 0.6285(5) 0.2200(4) 0.0578(13) Uani 1.000000 . .
H30 H 1.0371(6) 0.7113(5) 0.2686(4) 0.0694(16) Uiso 1.000000 R .
O5 O 0.4538(14) 0.2299(12) 0.3516(9) 0.204(4) Uani 1.000000 . U
H5a H 0.44(2) 0.24(2) 0.298(8) 0.306(6) Uiso 1.000000 G .
H5b H 0.413(19) 0.285(16) 0.389(11) 0.306(6) Uiso 1.000000 G .


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
Pd1 Cl1 2.6435(12) 2_756 ?
Pd1 Cl1 2.5642(11) . ?
Pd1 N1 2.251(4) . ?
Pd1 N3 2.309(4) . ?
Pd1 O1 2.348(4) . ?
Pd1 O2 2.443(3) . ?
N1 C11 1.290(6) . ?
N1 C12 1.368(7) . ?
N2 C11 1.333(6) . ?
N2 C13 1.354(8) . ?
N2 C14 1.461(7) . ?
N3 C21 1.312(6) . ?
N3 C22 1.349(7) . ?
N4 C21 1.331(6) . ?
N4 C23 1.348(7) . ?
N4 C24 1.461(6) . ?
O1 C1 1.242(6) . ?
O2 C1 1.253(6) . ?
O3 C10 1.197(7) . ?
O4 H4 0.8200 . ?
O4 C10 1.309(7) . ?
C1 C2 1.511(7) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C2 C3 1.507(8) . ?
C3 C4 1.369(8) . ?
C3 C8 1.364(9) . ?
C4 H4a 0.9300 . ?
C4 C5 1.402(8) . ?
C5 C6 1.362(10) . ?
C5 C9 1.484(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.397(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(10) . ?
C8 H8 0.9300 . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C10 1.509(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.330(8) . ?
C13 H13 0.9300 . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C14 C15 1.504(7) . ?
C15 C16 1.376(7) . ?
C15 C20 1.370(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(7) . ?
C18 C18 1.477(9) 2_667 ?
C18 C19 1.381(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.340(8) . ?
C23 H23 0.9300 . ?
C24 H24a 0.9700 . ?
C24 H24b 0.9700 . ?
C24 C25 1.508(6) . ?
C25 C26 1.380(8) . ?
C25 C30 1.365(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(7) . ?
C28 C28 1.491(8) 2_765 ?
C28 C29 1.371(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(7) . ?
C30 H30 0.9300 . ?
O5 H5a 0.8500 . ?
O5 H5b 0.8500 . ?

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
N1 Pd1 Cl1 101.68(11) . . ?
N1 Pd1 Cl1 92.25(11) . 2_756 ?
N3 Pd1 Cl1 88.91(10) . . ?
N3 Pd1 Cl1 163.93(11) . 2_756 ?
N3 Pd1 N1 103.63(15) . . ?
O1 Pd1 Cl1 96.96(11) . 2_756 ?
O1 Pd1 Cl1 167.13(9) . . ?
O1 Pd1 N1 90.89(13) . . ?
O1 Pd1 N3 85.38(14) . . ?
O2 Pd1 Cl1 87.03(9) . 2_756 ?
O2 Pd1 Cl1 113.69(9) . . ?
O2 Pd1 N1 144.42(14) . . ?
O2 Pd1 N3 81.48(14) . . ?
O2 Pd1 O1 54.04(12) . . ?
C11 N1 Pd1 128.7(3) . . ?
C12 N1 Pd1 125.8(3) . . ?
C12 N1 C11 104.8(4) . . ?
C13 N2 C11 106.7(4) . . ?
C14 N2 C11 125.9(5) . . ?
C14 N2 C13 127.4(5) . . ?
C21 N3 Pd1 123.2(3) . . ?
C22 N3 Pd1 131.1(4) . . ?
C22 N3 C21 104.8(4) . . ?
C23 N4 C21 106.2(4) . . ?
C24 N4 C21 127.3(5) . . ?
C24 N4 C23 126.5(4) . . ?
C1 O1 Pd1 94.3(3) . . ?
C1 O2 Pd1 89.6(3) . . ?
C10 O4 H4 109.5 . . ?
O2 C1 O1 121.6(5) . . ?
C2 C1 O1 119.1(5) . . ?
C2 C1 O2 119.3(5) . . ?
H2a C2 C1 109.1(3) . . ?
H2b C2 C1 109.1(4) . . ?
H2b C2 H2a 107.9 . . ?
C3 C2 C1 112.4(5) . . ?
C3 C2 H2a 109.1(3) . . ?
C3 C2 H2b 109.1(4) . . ?
C4 C3 C2 120.4(6) . . ?
C8 C3 C2 119.7(6) . . ?
C8 C3 C4 119.9(6) . . ?
H4a C4 C3 119.4(4) . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 H4a 119.4(4) . . ?
C6 C5 C4 118.7(6) . . ?
C9 C5 C4 120.5(7) . . ?
C9 C5 C6 120.8(7) . . ?
H6 C6 C5 120.0(4) . . ?
C7 C6 C5 120.0(7) . . ?
C7 C6 H6 120.0(4) . . ?
H7 C7 C6 119.8(5) . . ?
C8 C7 C6 120.3(7) . . ?
C8 C7 H7 119.8(4) . . ?
C7 C8 C3 119.8(6) . . ?
H8 C8 C3 120.1(4) . . ?
H8 C8 C7 120.1(4) . . ?
H9a C9 C5 108.5(4) . . ?
H9b C9 C5 108.5(5) . . ?
H9b C9 H9a 107.5 . . ?
C10 C9 C5 115.2(5) . . ?
C10 C9 H9a 108.5(4) . . ?
C10 C9 H9b 108.5(4) . . ?
O4 C10 O3 124.4(5) . . ?
C9 C10 O3 124.5(6) . . ?
C9 C10 O4 111.2(5) . . ?
N2 C11 N1 112.2(5) . . ?
H11 C11 N1 123.9(3) . . ?
H11 C11 N2 123.9(3) . . ?
H12 C12 N1 124.9(3) . . ?
C13 C12 N1 110.2(5) . . ?
C13 C12 H12 124.9(4) . . ?
C12 C13 N2 106.1(5) . . ?
H13 C13 N2 126.9(3) . . ?
H13 C13 C12 126.9(4) . . ?
H14a C14 N2 109.0(3) . . ?
H14b C14 N2 109.0(3) . . ?
H14b C14 H14a 107.8 . . ?
C15 C14 N2 113.1(5) . . ?
C15 C14 H14a 109.0(4) . . ?
C15 C14 H14b 109.0(3) . . ?
C16 C15 C14 122.6(4) . . ?
C20 C15 C14 119.4(5) . . ?
C20 C15 C16 118.0(5) . . ?
H16 C16 C15 119.5(3) . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 H16 119.5(3) . . ?
H17 C17 C16 119.0(3) . . ?
C18 C17 C16 122.0(5) . . ?
C18 C17 H17 119.0(3) . . ?
C18 C18 C17 121.8(5) 2_667 . ?
C19 C18 C17 115.8(4) . . ?
H19 C19 C18 118.8(3) . . ?
C20 C19 C18 122.5(4) . . ?
C20 C19 H19 118.8(3) . . ?
C19 C20 C15 120.7(5) . . ?
H20 C20 C15 119.7(3) . . ?
H20 C20 C19 119.7(3) . . ?
N4 C21 N3 112.1(5) . . ?
H21 C21 N3 123.9(3) . . ?
H21 C21 N4 123.9(3) . . ?
H22 C22 N3 125.0(3) . . ?
C23 C22 N3 109.9(5) . . ?
C23 C22 H22 125.0(4) . . ?
C22 C23 N4 107.0(5) . . ?
H23 C23 N4 126.5(3) . . ?
H23 C23 C22 126.5(4) . . ?
H24a C24 N4 109.0(3) . . ?
H24b C24 N4 109.0(3) . . ?
H24b C24 H24a 107.8 . . ?
C25 C24 N4 113.0(4) . . ?
C25 C24 H24a 109.0(3) . . ?
C25 C24 H24b 109.0(3) . . ?
C26 C25 C24 121.9(5) . . ?
C30 C25 C24 120.3(5) . . ?
C30 C25 C26 117.8(5) . . ?
H26 C26 C25 119.5(3) . . ?
C27 C26 C25 121.0(5) . . ?
C27 C26 H26 119.5(3) . . ?
H27 C27 C26 119.1(3) . . ?
C28 C27 C26 121.8(5) . . ?
C28 C27 H27 119.1(3) . . ?
C28 C28 C27 121.7(5) 2_765 . ?
C29 C28 C27 116.2(4) . . ?
H29 C29 C28 118.6(3) . . ?
C30 C29 C28 122.7(5) . . ?
C30 C29 H29 118.6(3) . . ?
C29 C30 C25 120.4(5) . . ?
H30 C30 C25 119.8(3) . . ?
H30 C30 C29 119.8(3) . . ?
H5b O5 H5a 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O5 0.0030

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1532669'
_audit_update_record             
;
2017-09-12 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C60 H52 Cd2 N8 O8)'
_chemical_formula_sum            'C30 H26 Cd N4 O4'
_chemical_formula_weight         618.98
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'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2

_symmetry_Int_Tables_number      13
_cell_length_a                   12.325(3)
_cell_length_b                   6.5356(15)
_cell_length_c                   17.769(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.411(12)
_cell_angle_gamma                90
_cell_volume                     1292.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5714
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.41
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.8082
_exptl_absorpt_correction_T_min  0.7762
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.5899
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             626.6475
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6613
_diffrn_reflns_theta_full        25.4990
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.41
_diffrn_measured_fraction_theta_full 0.9871
_diffrn_measured_fraction_theta_max 0.9871
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                2283
_reflns_number_total             2371
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.6115
_refine_diff_density_min         -1.0054
_refine_diff_density_rms         0.1323
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             8.4544
_refine_ls_goodness_of_fit_ref   1.0183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.0183
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+8.0319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1112
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C12(H12a,H12b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C15(H15)
;
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
Cd1 Cd 0.5 0.86252(7) 0.25 0.03287(17) Uani 1.000000 2 S T P
O1 O 0.6866(4) 1.0533(8) 0.2505(3) 0.0708(13) Uani 1.000000 1 . . .
O2 O 0.5084(3) 1.0623(6) 0.1481(2) 0.0503(9) Uani 1.000000 1 . . .
N1 N 0.3488(4) 0.6336(7) 0.1803(2) 0.0395(9) Uani 1.000000 1 . . .
N2 N 0.2467(4) 0.3700(7) 0.1063(2) 0.0394(9) Uani 1.000000 1 . . .
C1 C 0.3550(4) 0.4592(8) 0.1454(3) 0.0402(11) Uani 1.000000 1 . . .
H1 H 0.4259(4) 0.4042(8) 0.1475(3) 0.0483(14) Uiso 1.000000 1 R . .
C2 C 0.2286(5) 0.6556(9) 0.1632(3) 0.0461(12) Uani 1.000000 1 . . .
H2 H 0.1962(5) 0.7649(9) 0.1802(3) 0.0553(15) Uiso 1.000000 1 R . .
C3 C 0.1658(5) 0.4946(9) 0.1180(3) 0.0478(13) Uani 1.000000 1 . . .
H3 H 0.0836(5) 0.4725(9) 0.0985(3) 0.0574(16) Uiso 1.000000 1 R . .
C4 C 0.2221(5) 0.1682(8) 0.0657(3) 0.0480(13) Uani 1.000000 1 . . .
H4a H 0.2979(5) 0.0992(8) 0.0790(3) 0.0576(16) Uiso 1.000000 1 R . .
H4b H 0.1773(5) 0.0867(8) 0.0883(3) 0.0576(16) Uiso 1.000000 1 R . .
C5 C 0.1520(4) 0.1782(8) -0.0283(3) 0.0382(11) Uani 1.000000 1 . . .
C6 C 0.0882(5) 0.0067(9) -0.0702(3) 0.0452(12) Uani 1.000000 1 . . .
H6 H 0.0850(5) -0.1074(9) -0.0399(3) 0.0542(15) Uiso 1.000000 1 R . .
C7 C 0.0290(5) 0.0029(8) -0.1567(3) 0.0448(12) Uani 1.000000 1 . . .
H7 H -0.0130(5) -0.1138(8) -0.1836(3) 0.0537(15) Uiso 1.000000 1 R . .
C8 C 0.0318(4) 0.1717(8) -0.2035(3) 0.0385(11) Uani 1.000000 1 . . .
C9 C 0.0942(5) 0.3442(9) -0.1612(3) 0.0490(13) Uani 1.000000 1 . . .
H9 H 0.0961(5) 0.4595(9) -0.1913(3) 0.0587(16) Uiso 1.000000 1 R . .
C10 C 0.1538(5) 0.3476(9) -0.0747(3) 0.0475(13) Uani 1.000000 1 . . .
H10 H 0.1953(5) 0.4646(9) -0.0478(3) 0.0570(15) Uiso 1.000000 1 R . .
C11 C 0.6172(5) 1.1094(8) 0.1810(3) 0.0400(11) Uani 1.000000 1 . . .
C12 C 0.6691(5) 1.2420(11) 0.1330(4) 0.0639(18) Uani 1.000000 1 . . .
H12a H 0.7303(5) 1.3301(11) 0.1727(4) 0.077(2) Uiso 1.000000 1 R . .
H12b H 0.7088(5) 1.1522(11) 0.1092(4) 0.077(2) Uiso 1.000000 1 R . .
C13 C 0.5678(6) 1.5789(10) 0.0777(3) 0.0527(14) Uani 1.000000 1 . . .
H13 H 0.6135(6) 1.6349(10) 0.1299(3) 0.0632(17) Uiso 1.000000 1 R . .
C14 C 0.5816(5) 1.3751(9) 0.0637(3) 0.0461(13) Uani 1.000000 1 . . .
C15 C 0.5130(6) 1.2980(9) -0.0152(4) 0.0526(14) Uani 1.000000 1 . . .
H15 H 0.5213(6) 1.1614(9) -0.0264(4) 0.0631(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
Cd1 O2 2.271(4) . ?
Cd1 O2 2.271(4) 2_655 ?
Cd1 N1 2.294(4) . ?
Cd1 N1 2.294(4) 2_655 ?
O1 C11 1.217(6) . ?
O2 C11 1.250(6) . ?
N1 C1 1.316(6) . ?
N1 C2 1.386(6) . ?
N2 C1 1.345(6) . ?
N2 C3 1.371(7) . ?
N2 C4 1.471(6) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.348(8) . ?
C3 H3 0.9300 . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C4 C5 1.516(7) . ?
C5 C6 1.389(7) . ?
C5 C10 1.387(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.391(7) . ?
C8 C8 1.494(9) 2_554 ?
C8 C9 1.390(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.536(7) . ?
C12 H12a 0.9700 . ?
C12 H12b 0.9700 . ?
C12 C14 1.515(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(8) . ?
C13 C15 1.387(8) 3_685 ?
C14 C15 1.384(8) . ?
C15 H15 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
O2 Cd1 O2 109.8(2) 2_655 . ?
N1 Cd1 O2 120.05(14) . 2_655 ?
N1 Cd1 O2 104.43(15) 2_655 2_655 ?
N1 Cd1 O2 104.43(15) . . ?
N1 Cd1 O2 120.05(14) 2_655 . ?
N1 Cd1 N1 98.6(2) 2_655 . ?
C11 O2 Cd1 100.1(3) . 2_655 ?
C1 N1 Cd1 128.4(3) . . ?
C2 N1 Cd1 126.5(3) . . ?
C2 N1 C1 105.0(4) . . ?
C3 N2 C1 106.8(4) . . ?
C4 N2 C1 126.3(4) . . ?
C4 N2 C3 126.6(4) . . ?
N2 C1 N1 111.9(4) . . ?
H1 C1 N1 124.0(3) . . ?
H1 C1 N2 124.0(3) . . ?
H2 C2 N1 125.2(3) . . ?
C3 C2 N1 109.7(5) . . ?
C3 C2 H2 125.2(3) . . ?
C2 C3 N2 106.5(5) . . ?
H3 C3 N2 126.7(3) . . ?
H3 C3 C2 126.7(3) . . ?
H4a C4 N2 108.8(3) . . ?
H4b C4 N2 108.8(3) . . ?
H4b C4 H4a 107.7 . . ?
C5 C4 N2 113.7(4) . . ?
C5 C4 H4a 108.8(3) . . ?
C5 C4 H4b 108.8(3) . . ?
C6 C5 C4 118.7(5) . . ?
C10 C5 C4 122.9(5) . . ?
C10 C5 C6 118.4(5) . . ?
H6 C6 C5 119.5(3) . . ?
C7 C6 C5 121.0(5) . . ?
C7 C6 H6 119.5(3) . . ?
H7 C7 C6 119.6(3) . . ?
C8 C7 C6 120.7(5) . . ?
C8 C7 H7 119.6(3) . . ?
C8 C8 C7 121.7(3) 2_554 . ?
C9 C8 C7 118.0(5) . . ?
H9 C9 C8 119.4(3) . . ?
C10 C9 C8 121.2(5) . . ?
C10 C9 H9 119.4(3) . . ?
C9 C10 C5 120.6(5) . . ?
H10 C10 C5 119.7(3) . . ?
H10 C10 C9 119.7(3) . . ?
O2 C11 O1 123.1(5) . . ?
C12 C11 O1 117.1(5) . . ?
C12 C11 O2 119.8(5) . . ?
H12a C12 C11 108.0(3) . . ?
H12b C12 C11 108.0(3) . . ?
H12b C12 H12a 107.3 . . ?
C14 C12 C11 117.0(5) . . ?
C14 C12 H12a 108.0(4) . . ?
C14 C12 H12b 108.0(4) . . ?
C14 C13 H13 119.4(3) . . ?
C15 C13 H13 119.4(4) 3_685 . ?
C15 C13 C14 121.2(6) 3_685 . ?
C13 C14 C12 120.6(6) . . ?
C15 C14 C12 121.7(6) . . ?
C15 C14 C13 117.7(5) . . ?
C14 C15 C13 121.1(6) . 3_685 ?
H15 C15 C13 119.5(4) . 3_685 ?
H15 C15 C14 119.5(3) . . ?

_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_5
_database_code_depnum_ccdc_archive 'CCDC 1532670'
_audit_update_record             
;
2017-09-12 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H23 Cd N4 O4, 2(H2 O)'
_chemical_formula_sum            'C27 H27 Cd N4 O6'
_chemical_formula_weight         615.95
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'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   16.5928(12)
_cell_length_b                   10.6712(8)
_cell_length_c                   16.0573(11)
_cell_angle_alpha                90
_cell_angle_beta                 110.762(1)
_cell_angle_gamma                90
_cell_volume                     2658.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4705
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.32
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.8119
_exptl_absorpt_correction_T_min  0.8055
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.5388
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1249.3509
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14646
_diffrn_reflns_theta_full        25.4989
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.31
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -20
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3964
_reflns_number_total             4934
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.5440
_refine_diff_density_min         -0.3928
_refine_diff_density_rms         0.0800
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             15.5153
_refine_ls_goodness_of_fit_ref   1.0270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    49
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.0270
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+1.7064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0737
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H8a,H8b} of C8, {H9a,H9b} of C9, {H14a,H14b} of C14
 At 1.5 times of:
  All O(H,H) groups, {H6a,H6b} of C27
2.a Riding coordinates:
 O5(H5a,H5b), C27(H6a,H6b)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C9(H9a,H9b), C14(H14a,H14b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26),
  C27(H27)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Cd1 Cd 0.223679(13) 0.43776(2) 0.311552(14) 0.03920(8) Uani 1.000000 .
N1 N 0.34655(16) 0.5538(2) 0.37864(17) 0.0442(6) Uani 1.000000 .
N2 N 0.44609(15) 0.6625(2) 0.48029(16) 0.0416(6) Uani 1.000000 .
N3 N 0.09463(16) 0.3532(2) 0.21211(17) 0.0446(6) Uani 1.000000 .
N4 N 0.13235(16) 0.5998(2) 0.22922(16) 0.0432(6) Uani 1.000000 .
O1 O 0.17755(16) 0.5135(2) 0.42914(15) 0.0629(6) Uani 1.000000 .
O2 O 0.23169(19) 0.3267(2) 0.44775(16) 0.0706(7) Uani 1.000000 .
O3 O 0.29602(15) 0.2417(2) 0.78868(15) 0.0574(6) Uani 1.000000 .
O4 O 0.28305(16) 0.0944(2) 0.68939(16) 0.0625(6) Uani 1.000000 .
O5 O 0.21532(18) 0.0815(3) 0.50127(19) 0.0870(9) Uani 1.000000 .
H5a H 0.21928(18) 0.0040(3) 0.51432(19) 0.1304(13) Uiso 1.000000 R
H5b H 0.23973(18) 0.1243(3) 0.54813(19) 0.1304(13) Uiso 1.000000 R
O6 O 0.2244(2) 0.4924(4) 0.8319(2) 0.1168(12) Uani 1.000000 .
C1 C 0.2741(2) 0.4844(3) 0.63259(19) 0.0446(7) Uani 1.000000 .
C2 C 0.2714(3) 0.6138(4) 0.6415(3) 0.0642(10) Uani 1.000000 .
H2 H 0.2231(3) 0.6577(4) 0.6058(3) 0.0770(12) Uiso 1.000000 R
C3 C 0.3384(4) 0.6784(5) 0.7019(3) 0.0874(15) Uani 1.000000 .
H3 H 0.3352(4) 0.7649(5) 0.7067(3) 0.1049(18) Uiso 1.000000 R
C4 C 0.4091(3) 0.6160(6) 0.7542(3) 0.0886(15) Uani 1.000000 .
H4 H 0.4539(3) 0.6594(6) 0.7961(3) 0.1063(19) Uiso 1.000000 R
C5 C 0.4150(2) 0.4891(5) 0.7455(2) 0.0703(11) Uani 1.000000 .
H5 H 0.4646(2) 0.4477(5) 0.7810(2) 0.0843(14) Uiso 1.000000 R
C6 C 0.3482(2) 0.4201(3) 0.6846(2) 0.0494(8) Uani 1.000000 .
C7 C 0.20177(19) 0.4184(3) 0.4747(2) 0.0444(7) Uani 1.000000 .
C8 C 0.1979(2) 0.4160(3) 0.56800(19) 0.0463(8) Uani 1.000000 .
H8a H 0.1979(2) 0.3298(3) 0.58725(19) 0.0556(9) Uiso 1.000000 R
H8b H 0.1449(2) 0.4552(3) 0.56724(19) 0.0556(9) Uiso 1.000000 R
C9 C 0.3574(2) 0.2814(3) 0.6773(2) 0.0564(9) Uani 1.000000 .
H9a H 0.3385(2) 0.2596(3) 0.6146(2) 0.0677(11) Uiso 1.000000 R
H9b H 0.4181(2) 0.2603(3) 0.7035(2) 0.0677(11) Uiso 1.000000 R
C10 C 0.3078(2) 0.2005(4) 0.7211(2) 0.0499(8) Uani 1.000000 .
C11 C 0.3651(2) 0.6219(3) 0.4515(2) 0.0461(7) Uani 1.000000 .
H11 H 0.3260(2) 0.6396(3) 0.4795(2) 0.0553(9) Uiso 1.000000 R
C12 C 0.4211(2) 0.5520(3) 0.3600(2) 0.0455(7) Uani 1.000000 .
H12 H 0.4280(2) 0.5115(3) 0.3117(2) 0.0545(9) Uiso 1.000000 R
C13 C 0.4825(2) 0.6175(3) 0.4221(2) 0.0475(8) Uani 1.000000 .
H13 H 0.5389(2) 0.6300(3) 0.4250(2) 0.0570(9) Uiso 1.000000 R
C14 C 0.4876(2) 0.7447(3) 0.5567(2) 0.0524(9) Uani 1.000000 .
H14a H 0.4548(2) 0.7433(3) 0.5961(2) 0.0629(10) Uiso 1.000000 R
H14b H 0.5450(2) 0.7134(3) 0.5897(2) 0.0629(10) Uiso 1.000000 R
C15 C 0.5680(2) 0.9187(3) 0.5159(2) 0.0507(8) Uani 1.000000 .
H15 H 0.6144(2) 0.8643(3) 0.5266(2) 0.0608(10) Uiso 1.000000 R
C16 C 0.49392(19) 0.8778(3) 0.52786(19) 0.0426(7) Uani 1.000000 .
C17 C 0.4264(2) 0.9599(3) 0.5118(2) 0.0522(8) Uani 1.000000 .
H17 H 0.3762(2) 0.9336(3) 0.5197(2) 0.0627(10) Uiso 1.000000 R
C18 C 0.0788(2) 0.2296(3) 0.2058(2) 0.0552(9) Uani 1.000000 .
H18 H 0.1194(2) 0.1756(3) 0.2436(2) 0.0662(10) Uiso 1.000000 R
C19 C 0.0045(2) 0.1795(4) 0.1452(3) 0.0655(10) Uani 1.000000 .
H19 H -0.0051(2) 0.0934(4) 0.1424(3) 0.0786(12) Uiso 1.000000 R
C20 C -0.0546(3) 0.2589(4) 0.0896(3) 0.0747(11) Uani 1.000000 .
H20 H -0.1053(3) 0.2274(4) 0.0484(3) 0.0896(14) Uiso 1.000000 R
C21 C -0.0393(2) 0.3853(4) 0.0946(2) 0.0631(10) Uani 1.000000 .
H21 H -0.0792(2) 0.4400(4) 0.0566(2) 0.0757(12) Uiso 1.000000 R
C22 C 0.03670(19) 0.4308(3) 0.1570(2) 0.0435(7) Uani 1.000000 .
C23 C 0.05629(19) 0.5673(3) 0.16840(19) 0.0422(7) Uani 1.000000 .
C24 C -0.0020(2) 0.6576(3) 0.1206(2) 0.0616(9) Uani 1.000000 .
H24 H -0.0544(2) 0.6343(3) 0.0780(2) 0.0740(11) Uiso 1.000000 R
C25 C 0.0189(2) 0.7828(4) 0.1373(3) 0.0681(10) Uani 1.000000 .
H25 H -0.0193(2) 0.8443(4) 0.1054(3) 0.0817(13) Uiso 1.000000 R
C26 C 0.0955(2) 0.8157(3) 0.2004(3) 0.0627(9) Uani 1.000000 .
H26 H 0.1102(2) 0.8994(3) 0.2134(3) 0.0752(11) Uiso 1.000000 R
C27 C 0.1509(2) 0.7206(3) 0.2447(2) 0.0539(8) Uani 1.000000 .
H27 H 0.2037(2) 0.7423(3) 0.2874(2) 0.0647(10) Uiso 1.000000 R
H6a H 0.2200(2) 0.4397(3) 0.8709(2) 0.0809(13) Uiso 1.000000 R
H6b H 0.2779(2) 0.4979(3) 0.8374(2) 0.0809(13) Uiso 1.000000 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
Cd1 N1 2.301(2) . ?
Cd1 N3 2.350(2) . ?
Cd1 N4 2.369(2) . ?
Cd1 O1 2.414(2) . ?
Cd1 O2 2.449(2) . ?
Cd1 O3 2.357(2) 4_565 ?
Cd1 O4 2.511(2) 4_565 ?
N1 C11 1.317(4) . ?
N1 C12 1.371(4) . ?
N2 C11 1.330(4) . ?
N2 C13 1.366(4) . ?
N2 C14 1.467(4) . ?
N3 C18 1.343(4) . ?
N3 C22 1.337(4) . ?
N4 C23 1.339(4) . ?
N4 C27 1.328(4) . ?
O1 C7 1.232(4) . ?
O2 C7 1.242(4) . ?
O3 C10 1.248(4) . ?
O4 C10 1.250(4) . ?
O5 H5a 0.8500 . ?
O5 H5b 0.8500 . ?
O6 H6a 0.864(5) . ?
O6 H6b 0.863(5) . ?
C1 C2 1.391(5) . ?
C1 C6 1.398(5) . ?
C1 C8 1.509(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.351(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(5) . ?
C6 C9 1.497(5) . ?
C7 C8 1.522(4) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C10 1.526(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.342(4) . ?
C13 H13 0.9300 . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C14 C16 1.509(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(4) . ?
C15 C17 1.384(4) 3_676 ?
C16 C17 1.373(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.379(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.362(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(4) . ?
C22 C23 1.490(4) . ?
C23 C24 1.389(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.362(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(5) . ?
C27 H27 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
N3 Cd1 N1 165.32(9) . . ?
N4 Cd1 N1 98.85(9) . . ?
N4 Cd1 N3 69.66(8) . . ?
O1 Cd1 N1 85.85(9) . . ?
O1 Cd1 N3 101.23(9) . . ?
O1 Cd1 N4 82.81(8) . . ?
O2 Cd1 N1 94.80(9) . . ?
O2 Cd1 N3 99.73(9) . . ?
O2 Cd1 N4 132.29(9) . . ?
O2 Cd1 O1 52.80(8) . . ?
O3 Cd1 N1 95.43(8) 4_565 . ?
O3 Cd1 N3 88.51(8) 4_565 . ?
O3 Cd1 N4 140.02(8) 4_565 . ?
O3 Cd1 O1 135.55(8) 4_565 . ?
O3 Cd1 O2 82.91(8) 4_565 . ?
O4 Cd1 N1 84.92(8) 4_565 . ?
O4 Cd1 N3 86.10(8) 4_565 . ?
O4 Cd1 N4 90.82(9) 4_565 . ?
O4 Cd1 O1 167.85(8) 4_565 . ?
O4 Cd1 O2 135.99(9) 4_565 . ?
O4 Cd1 O3 53.47(8) 4_565 4_565 ?
C11 N1 Cd1 127.0(2) . . ?
C12 N1 Cd1 127.45(19) . . ?
C12 N1 C11 104.9(2) . . ?
C13 N2 C11 106.6(3) . . ?
C14 N2 C11 127.1(3) . . ?
C14 N2 C13 126.3(3) . . ?
C18 N3 Cd1 122.4(2) . . ?
C22 N3 Cd1 118.7(2) . . ?
C22 N3 C18 118.9(3) . . ?
C23 N4 Cd1 118.0(2) . . ?
C27 N4 Cd1 122.9(2) . . ?
C27 N4 C23 118.9(3) . . ?
C7 O1 Cd1 93.5(2) . . ?
C7 O2 Cd1 91.64(19) . . ?
C10 O3 Cd1 95.4(2) . 4_566 ?
C10 O4 Cd1 88.2(2) . 4_566 ?
H5b O5 H5a 109.5 . . ?
H6b O6 H6a 108.6(5) . . ?
C6 C1 C2 118.6(3) . . ?
C8 C1 C2 120.1(3) . . ?
C8 C1 C6 121.2(3) . . ?
H2 C2 C1 119.2(2) . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 H2 119.2(3) . . ?
H3 C3 C2 120.0(3) . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.0(3) . . ?
H4 C4 C3 120.0(3) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0(3) . . ?
H5 C5 C4 119.2(3) . . ?
C6 C5 C4 121.7(4) . . ?
C6 C5 H5 119.2(3) . . ?
C5 C6 C1 118.1(4) . . ?
C9 C6 C1 122.1(3) . . ?
C9 C6 C5 119.9(4) . . ?
O2 C7 O1 121.9(3) . . ?
C8 C7 O1 118.7(3) . . ?
C8 C7 O2 119.4(3) . . ?
C7 C8 C1 110.6(2) . . ?
H8a C8 C1 109.53(18) . . ?
H8a C8 C7 109.53(18) . . ?
H8b C8 C1 109.53(17) . . ?
H8b C8 C7 109.53(17) . . ?
H8b C8 H8a 108.1 . . ?
H9a C9 C6 108.32(18) . . ?
H9b C9 C6 108.32(18) . . ?
H9b C9 H9a 107.4 . . ?
C10 C9 C6 115.9(3) . . ?
C10 C9 H9a 108.3(2) . . ?
C10 C9 H9b 108.32(17) . . ?
O4 C10 O3 122.9(3) . . ?
C9 C10 O3 118.6(3) . . ?
C9 C10 O4 118.5(3) . . ?
N2 C11 N1 112.2(3) . . ?
H11 C11 N1 123.92(17) . . ?
H11 C11 N2 123.92(18) . . ?
H12 C12 N1 125.17(17) . . ?
C13 C12 N1 109.7(3) . . ?
C13 C12 H12 125.17(19) . . ?
C12 C13 N2 106.7(3) . . ?
H13 C13 N2 126.64(16) . . ?
H13 C13 C12 126.64(19) . . ?
H14a C14 N2 109.28(17) . . ?
H14b C14 N2 109.28(17) . . ?
H14b C14 H14a 107.9 . . ?
C16 C14 N2 111.7(2) . . ?
C16 C14 H14a 109.28(18) . . ?
C16 C14 H14b 109.28(18) . . ?
C16 C15 H15 119.84(19) . . ?
C17 C15 H15 119.8(2) 3_676 . ?
C17 C15 C16 120.3(3) 3_676 . ?
C15 C16 C14 120.1(3) . . ?
C17 C16 C14 121.2(3) . . ?
C17 C16 C15 118.7(3) . . ?
C16 C17 C15 121.0(3) . 3_676 ?
H17 C17 C15 119.5(2) . 3_676 ?
H17 C17 C16 119.52(19) . . ?
H18 C18 N3 118.77(19) . . ?
C19 C18 N3 122.5(3) . . ?
C19 C18 H18 118.8(2) . . ?
H19 C19 C18 120.8(2) . . ?
C20 C19 C18 118.4(4) . . ?
C20 C19 H19 120.8(2) . . ?
H20 C20 C19 120.0(2) . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 H20 120.0(2) . . ?
H21 C21 C20 120.4(2) . . ?
C22 C21 C20 119.2(4) . . ?
C22 C21 H21 120.4(2) . . ?
C21 C22 N3 121.1(3) . . ?
C23 C22 N3 116.7(3) . . ?
C23 C22 C21 122.2(3) . . ?
C22 C23 N4 116.8(3) . . ?
C24 C23 N4 121.0(3) . . ?
C24 C23 C22 122.1(3) . . ?
H24 C24 C23 120.5(2) . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.5(2) . . ?
H25 C25 C24 120.1(2) . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1(2) . . ?
H26 C26 C25 121.0(2) . . ?
C27 C26 C25 117.9(3) . . ?
C27 C26 H26 121.0(2) . . ?
C26 C27 N4 123.2(3) . . ?
H27 C27 N4 118.40(18) . . ?
H27 C27 C26 118.4(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
