# 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_Complex4
_database_code_depnum_ccdc_archive 'CCDC 1455014'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;
_vrf_PLAT241_ALERT_2_B           
;
PROBLEM:   High   'MainMol' Ueq as Compared to Neighbors of         O9 Check              
RESPONSE: 
            This may be due to disordered O-atom..; see
           _publ_section_exptl_refinement
;
_vrf_PLAT306_ALERT_2_B           
;
PROBLEM:    Isolated Oxygen Atom (H-atoms Missing ?) .......        O4w Check              
RESPONSE: 
            Due to huge disorder on lattice O-atom, H-atoms can not be fixed..; see
           _publ_section_exptl_refinement
;
_vrf_PLAT430_ALERT_2_B           
;
PROBLEM:    Short Inter D...A Contact  O4w    ..  O15     ..       2.79 Ang.              
RESPONSE: 
            This may be due to disordered O-atoms..; see
           _publ_section_exptl_refinement
;
_audit_creation_date             2016-12-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_formula_moiety         'C14 H34 Cu2 N4 O4, 2(N O3), 1.5(H2 O), 0.5(O)'
_chemical_formula_sum            'C14 H37 Cu2 N6 O12'
_chemical_formula_weight         608.57
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'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'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                   11.3213(6)
_cell_length_b                   11.3226(6)
_cell_length_c                   22.7583(12)
_cell_angle_alpha                76.496(2)
_cell_angle_beta                 84.960(2)
_cell_angle_gamma                60.210(1)
_cell_volume                     2460.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.25
_exptl_absorpt_coefficient_mu    1.797
_exptl_crystal_density_diffrn    1.6428
_exptl_crystal_F_000             1271.3595
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Blue
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_min   0.642
_exptl_transmission_factor_max   0.764
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_ambient_temperature      296(2)
_diffrn_reflns_number            101107
_diffrn_reflns_theta_full        24.9979
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_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              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                8093
_reflns_number_total             8688
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_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    SIR-97
_refine_diff_density_max         0.7747
_refine_diff_density_min         -0.4995
_refine_diff_density_rms         0.0740
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.0881
_refine_ls_goodness_of_fit_ref   1.0562
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    109
_refine_ls_number_parameters     633
_refine_ls_number_reflns         8688
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.0554
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+4.3948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0845
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-H2
 0.85 with sigma of 0.01
 O4-H4
 0.85 with sigma of 0.01
 O6-H6
 0.85 with sigma of 0.01
 O8-H8
 0.85 with sigma of 0.01
 C7-H2
 1.893715 with sigma of 0.02
 Cu1-H2
 3.022379 with sigma of 0.02
 C14-H4
 1.88812 with sigma of 0.02
 Cu2-H4
 3.055718 with sigma of 0.02
 C26-H6
 1.888188 with sigma of 0.02
 Cu4-H6
 2.96523 with sigma of 0.02
 C19-H8
 1.888308 with sigma of 0.02
 Cu3-H8
 3.003512 with sigma of 0.02
3.a Free rotating group:
 O1W(H1Wa,H1Wb), O3W(H3Wa,H3Wb), O2W(H2Wa,H2Wb)
3.b Secondary CH2 refined with riding coordinates:
 N2(H2a,H2b), N4(H4a,H4b), C14(H14a,H14b), C13(H13a,H13b), C1(H1a,H1b), C2(H2c,
 H2d), C4(H4c,H4d), C3(H3a,H3b), C6(H6a,H6b), C7(H7a,H7b), C11(H11a,H11b),
 C5(H5a,H5b), C12(H12a,H12b), C10(H10a,H10b), C8(H8a,H8b), C9(H9a,H9b), N6(H6c,
 H6d), N8(H8c,H8d), C20(H20a,H20b), C27(H27a,H27b), C18(H18a,H18b), C19(H19a,
 H19b), C21(H21a,H21b), C25(H25a,H25b), C28(H28a,H28b), C26(H26a,H26b),
 C24(H24a,H24b), C22(H22a,H22b), C23(H23a,H23b), C16(H16a,H16b), C17(H17a,H17b),
  C15(H15a,H15b)
;
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
Cu1 Cu 0.43785(3) 0.88033(3) 0.846125(14) 0.02394(9) Uani 1.000000 D
Cu2 Cu 0.24417(3) 0.78046(3) 0.869462(15) 0.02530(9) Uani 1.000000 D
O1 O 0.43480(18) 0.70773(19) 0.84655(8) 0.0260(4) Uani 1.000000 .
O2 O 0.5038(2) 0.9168(2) 0.74815(9) 0.0370(5) Uani 1.000000 D
O3 O 0.24085(18) 0.95999(19) 0.83997(9) 0.0264(4) Uani 1.000000 .
O4 O 0.1454(2) 0.7970(2) 0.78048(9) 0.0362(5) Uani 1.000000 D
N2 N 0.4379(2) 1.0437(3) 0.86426(11) 0.0333(5) Uani 1.000000 .
N1 N 0.6425(2) 0.7556(2) 0.85892(10) 0.0264(5) Uani 1.000000 .
N4 N 0.2534(3) 0.6017(3) 0.91101(12) 0.0392(6) Uani 1.000000 .
N3 N 0.0457(2) 0.8973(3) 0.88743(11) 0.0303(5) Uani 1.000000 .
C14 C 0.0039(3) 0.8935(4) 0.78209(14) 0.0391(7) Uani 1.000000 D
C13 C -0.0382(3) 0.8799(3) 0.84699(14) 0.0347(7) Uani 1.000000 .
C1 C 0.6857(3) 0.7580(3) 0.91856(13) 0.0335(7) Uani 1.000000 .
C2 C 0.6491(3) 0.8999(3) 0.92835(14) 0.0370(7) Uani 1.000000 .
C4 C 0.6725(3) 0.6109(3) 0.85983(14) 0.0338(7) Uani 1.000000 .
C3 C 0.4991(3) 1.0060(4) 0.92540(14) 0.0376(7) Uani 1.000000 .
C6 C 0.7102(3) 0.8039(3) 0.80777(13) 0.0319(6) Uani 1.000000 .
C7 C 0.6481(3) 0.8265(4) 0.74693(13) 0.0380(7) Uani 1.000000 D
C11 C 0.0150(3) 1.0464(3) 0.87343(16) 0.0381(7) Uani 1.000000 .
C5 C 0.5510(3) 0.5938(3) 0.88199(14) 0.0320(6) Uani 1.000000 .
C12 C 0.1444(3) 1.0524(3) 0.87599(15) 0.0348(7) Uani 1.000000 .
C10 C 0.2016(4) 0.5988(4) 0.97325(16) 0.0524(9) Uani 1.000000 .
C8 C 0.0194(3) 0.8570(4) 0.95250(14) 0.0421(8) Uani 1.000000 .
C9 C 0.0530(4) 0.7072(4) 0.97488(16) 0.0513(9) Uani 1.000000 .
Cu3 Cu 0.19185(3) 1.02821(3) 0.636154(15) 0.02834(9) Uani 1.000000 D
Cu4 Cu 0.40405(3) 0.73728(3) 0.648677(15) 0.02860(9) Uani 1.000000 D
O5 O 0.20828(19) 0.84313(19) 0.66198(9) 0.0298(4) Uani 1.000000 .
O6 O 0.4686(2) 0.6208(2) 0.74494(9) 0.0393(5) Uani 1.000000 D
O7 O 0.39149(19) 0.91779(19) 0.64655(9) 0.0295(4) Uani 1.000000 .
O8 O 0.1565(2) 1.1010(2) 0.72461(9) 0.0379(5) Uani 1.000000 D
N6 N -0.0035(3) 1.1339(3) 0.60917(12) 0.0411(6) Uani 1.000000 .
N5 N 0.2225(3) 1.1957(2) 0.60778(12) 0.0361(6) Uani 1.000000 .
N8 N 0.5897(3) 0.6474(3) 0.61690(12) 0.0412(6) Uani 1.000000 .
N7 N 0.3683(3) 0.5753(3) 0.64992(12) 0.0363(6) Uani 1.000000 .
C20 C 0.3732(3) 1.1389(3) 0.60736(17) 0.0437(8) Uani 1.000000 .
C27 C 0.2179(3) 0.6331(3) 0.65580(18) 0.0457(8) Uani 1.000000 .
C18 C 0.1604(4) 1.2876(3) 0.65174(15) 0.0420(8) Uani 1.000000 .
C19 C 0.1942(4) 1.2069(3) 0.71639(15) 0.0422(8) Uani 1.000000 D
C21 C 0.4456(3) 0.9884(3) 0.60190(15) 0.0381(7) Uani 1.000000 .
C25 C 0.4413(4) 0.4614(3) 0.70405(15) 0.0427(8) Uani 1.000000 .
C28 C 0.1433(3) 0.7898(3) 0.63343(16) 0.0410(8) Uani 1.000000 .
C26 C 0.4265(4) 0.5180(3) 0.75943(15) 0.0431(8) Uani 1.000000 D
C24 C 0.5981(4) 0.5906(4) 0.56341(16) 0.0547(10) Uani 1.000000 .
C22 C 0.4131(4) 0.5227(4) 0.59337(16) 0.0508(9) Uani 1.000000 .
C23 C 0.5605(4) 0.4767(4) 0.57830(16) 0.0534(10) Uani 1.000000 .
C16 C 0.0136(4) 1.3253(4) 0.53670(17) 0.0550(10) Uani 1.000000 .
C17 C -0.0287(4) 1.2157(4) 0.54604(17) 0.0545(10) Uani 1.000000 .
C15 C 0.1645(4) 1.2724(4) 0.54532(16) 0.0510(9) Uani 1.000000 .
O9 O 0.3609(4) 0.7879(5) 0.97157(16) 0.0912(11) Uani 1.000000 .
O10 O 0.4992(3) 0.6867(3) 1.0475(2) 0.0963(12) Uani 1.000000 .
O11 O 0.2920(4) 0.8115(6) 1.0593(2) 0.1365(19) Uani 1.000000 .
N9 N 0.3845(3) 0.7595(3) 1.02791(15) 0.0485(7) Uani 1.000000 .
O12 O 0.0654(5) 0.5327(4) 0.8523(3) 0.175(3) Uani 1.000000 .
O13 O 0.1877(6) 0.3586(6) 0.8204(3) 0.155(2) Uani 1.000000 .
O14 O 0.1866(6) 0.3309(7) 0.9089(3) 0.159(2) Uani 1.000000 .
N10 N 0.1370(5) 0.4132(4) 0.8611(2) 0.0766(11) Uani 1.000000 .
O15 O -0.2073(4) 0.2353(4) 0.72896(19) 0.0917(11) Uani 1.000000 .
O16 O -0.1723(5) 0.3599(4) 0.7733(2) 0.1187(16) Uani 1.000000 .
O17 O -0.1677(3) 0.3896(4) 0.67676(16) 0.0959(13) Uani 1.000000 .
N11 N -0.1838(3) 0.3308(3) 0.72738(16) 0.0563(8) Uani 1.000000 .
O18 O 0.2812(5) 0.9207(6) 0.5230(2) 0.139(2) Uani 1.000000 .
O19 O 0.3365(6) 0.8188(5) 0.4540(2) 0.154(2) Uani 1.000000 .
O20 O 0.1677(5) 1.0147(5) 0.4370(2) 0.1320(18) Uani 1.000000 .
N12 N 0.2632(4) 0.9221(4) 0.47058(18) 0.0617(9) Uani 1.000000 .
O1W O 0.1743(5) 1.2796(5) 0.39490(17) 0.1009(12) Uani 1.000000 .
O3W O 0.6289(4) 1.1704(4) 0.82231(17) 0.0811(10) Uani 1.000000 .
O2W O 0.0497(4) 1.4365(4) 0.27761(17) 0.0845(10) Uani 1.000000 .
O4W O 0.7109(17) 1.0888(13) 0.6752(4) 0.376(9) Uani 1.000000 .
H2 H 0.4714(19) 0.921(3) 0.7145(6) 0.0555(7) Uiso 1.000000 DR
H4 H 0.166(2) 0.805(3) 0.7428(5) 0.0543(7) Uiso 1.000000 DR
H2a H 0.4859(2) 1.0716(3) 0.83655(11) 0.0399(7) Uiso 1.000000 R
H2b H 0.3520(2) 1.1148(3) 0.86239(11) 0.0399(7) Uiso 1.000000 R
H4a H 0.2051(3) 0.5833(3) 0.88879(12) 0.0470(7) Uiso 1.000000 R
H4b H 0.3406(3) 0.5332(3) 0.91265(12) 0.0470(7) Uiso 1.000000 R
H14a H -0.0131(3) 0.9878(4) 0.76534(14) 0.0469(9) Uiso 1.000000 R
H14b H -0.0482(3) 0.8736(4) 0.75817(14) 0.0469(9) Uiso 1.000000 R
H13a H -0.0308(3) 0.7887(3) 0.86157(14) 0.0416(8) Uiso 1.000000 R
H13b H -0.1330(3) 0.9495(3) 0.84881(14) 0.0416(8) Uiso 1.000000 R
H1a H 0.6454(3) 0.7167(3) 0.95016(13) 0.0402(8) Uiso 1.000000 R
H1b H 0.7838(3) 0.6991(3) 0.92337(13) 0.0402(8) Uiso 1.000000 R
H2c H 0.6862(3) 0.8869(3) 0.96766(14) 0.0444(8) Uiso 1.000000 R
H2d H 0.6941(3) 0.9386(3) 0.89824(14) 0.0444(8) Uiso 1.000000 R
H4c H 0.6933(3) 0.5931(3) 0.81947(14) 0.0405(8) Uiso 1.000000 R
H4d H 0.7512(3) 0.5440(3) 0.88627(14) 0.0405(8) Uiso 1.000000 R
H3a H 0.4873(3) 1.0893(4) 0.93601(14) 0.0452(8) Uiso 1.000000 R
H3b H 0.4521(3) 0.9682(4) 0.95464(14) 0.0452(8) Uiso 1.000000 R
H6a H 0.7028(3) 0.8906(3) 0.81199(13) 0.0383(8) Uiso 1.000000 R
H6b H 0.8062(3) 0.7352(3) 0.80932(13) 0.0383(8) Uiso 1.000000 R
H7a H 0.6670(3) 0.7380(4) 0.73941(13) 0.0457(9) Uiso 1.000000 R
H7b H 0.6869(3) 0.8687(4) 0.71492(13) 0.0457(9) Uiso 1.000000 R
H11a H -0.0279(3) 1.0927(3) 0.83344(16) 0.0457(9) Uiso 1.000000 R
H11b H -0.0477(3) 1.0947(3) 0.90246(16) 0.0457(9) Uiso 1.000000 R
H5a H 0.5385(3) 0.5961(3) 0.92451(14) 0.0384(8) Uiso 1.000000 R
H5b H 0.5639(3) 0.5055(3) 0.87685(14) 0.0384(8) Uiso 1.000000 R
H12a H 0.1790(3) 1.0228(3) 0.91741(15) 0.0417(8) Uiso 1.000000 R
H12b H 0.1278(3) 1.1468(3) 0.86000(15) 0.0417(8) Uiso 1.000000 R
H10a H 0.2128(4) 0.5070(4) 0.99067(16) 0.0629(11) Uiso 1.000000 R
H10b H 0.2556(4) 0.6151(4) 0.99789(16) 0.0629(11) Uiso 1.000000 R
H8a H 0.0718(3) 0.8757(4) 0.97682(14) 0.0505(9) Uiso 1.000000 R
H8b H -0.0762(3) 0.9163(4) 0.95912(14) 0.0505(9) Uiso 1.000000 R
H9a H 0.0000(4) 0.6887(4) 0.95076(16) 0.0615(11) Uiso 1.000000 R
H9b H 0.0242(4) 0.6954(4) 1.01623(16) 0.0615(11) Uiso 1.000000 R
H6 H 0.464(4) 0.648(3) 0.7777(6) 0.0589(8) Uiso 1.000000 DR
H8 H 0.175(3) 1.058(2) 0.7618(5) 0.0568(7) Uiso 1.000000 DR
H6c H -0.0347(3) 1.0734(3) 0.61286(12) 0.0494(8) Uiso 1.000000 R
H6d H -0.0513(3) 1.1924(3) 0.63383(12) 0.0494(8) Uiso 1.000000 R
H8c H 0.6186(3) 0.7104(3) 0.60695(12) 0.0494(8) Uiso 1.000000 R
H8d H 0.6464(3) 0.5777(3) 0.64637(12) 0.0494(8) Uiso 1.000000 R
H20a H 0.3956(3) 1.1939(3) 0.57365(17) 0.0525(10) Uiso 1.000000 R
H20b H 0.4037(3) 1.1454(3) 0.64441(17) 0.0525(10) Uiso 1.000000 R
H27a H 0.1868(3) 0.5915(3) 0.63253(18) 0.0548(10) Uiso 1.000000 R
H27b H 0.1979(3) 0.6095(3) 0.69783(18) 0.0548(10) Uiso 1.000000 R
H18a H 0.1927(4) 1.3545(3) 0.64455(15) 0.0504(9) Uiso 1.000000 R
H18b H 0.0623(4) 1.3391(3) 0.64520(15) 0.0504(9) Uiso 1.000000 R
H19a H 0.1447(4) 1.2688(3) 0.74362(15) 0.0506(9) Uiso 1.000000 R
H19b H 0.2909(4) 1.1647(3) 0.72513(15) 0.0506(9) Uiso 1.000000 R
H21a H 0.5429(3) 0.9469(3) 0.60891(15) 0.0457(8) Uiso 1.000000 R
H21b H 0.4297(3) 0.9823(3) 0.56180(15) 0.0457(8) Uiso 1.000000 R
H25a H 0.4050(4) 0.3977(3) 0.71162(15) 0.0512(9) Uiso 1.000000 R
H25b H 0.5371(4) 0.4092(3) 0.69580(15) 0.0512(9) Uiso 1.000000 R
H28a H 0.0483(3) 0.8285(3) 0.64390(16) 0.0492(9) Uiso 1.000000 R
H28b H 0.1480(3) 0.8143(3) 0.58983(16) 0.0492(9) Uiso 1.000000 R
H26a H 0.4827(4) 0.4435(3) 0.79264(15) 0.0518(9) Uiso 1.000000 R
H26b H 0.3324(4) 0.5593(3) 0.77146(15) 0.0518(9) Uiso 1.000000 R
H24a H 0.5371(4) 0.6651(4) 0.53143(16) 0.0657(12) Uiso 1.000000 R
H24b H 0.6900(4) 0.5536(4) 0.54877(16) 0.0657(12) Uiso 1.000000 R
H22a H 0.3980(4) 0.4443(4) 0.59654(16) 0.0610(11) Uiso 1.000000 R
H22b H 0.3559(4) 0.5956(4) 0.55996(16) 0.0610(11) Uiso 1.000000 R
H23a H 0.5816(4) 0.4327(4) 0.54411(16) 0.0641(11) Uiso 1.000000 R
H23b H 0.6176(4) 0.4066(4) 0.61240(16) 0.0641(11) Uiso 1.000000 R
H16a H -0.0147(4) 1.3818(4) 0.49602(17) 0.0659(12) Uiso 1.000000 R
H16b H -0.0355(4) 1.3859(4) 0.56448(17) 0.0659(12) Uiso 1.000000 R
H17a H 0.0212(4) 1.1530(4) 0.51916(17) 0.0654(11) Uiso 1.000000 R
H17b H -0.1250(4) 1.2603(4) 0.53556(17) 0.0654(11) Uiso 1.000000 R
H15a H 0.1802(4) 1.3514(4) 0.53391(16) 0.0612(11) Uiso 1.000000 R
H15b H 0.2139(4) 1.2111(4) 0.51783(16) 0.0612(11) Uiso 1.000000 R
H1Wa H 0.164(7) 1.208(4) 0.407(3) 0.1513(18) Uiso 1.000000 G
H1Wb H 0.117(6) 1.336(5) 0.366(2) 0.1513(18) Uiso 1.000000 G
H3Wa H 0.629(6) 1.194(7) 0.8551(14) 0.1216(14) Uiso 1.000000 G
H3Wb H 0.685(5) 1.185(7) 0.7984(19) 0.1216(14) Uiso 1.000000 G
H2Wa H -0.001(6) 1.452(6) 0.2483(17) 0.1268(15) Uiso 1.000000 G
H2Wb H 0.087(6) 1.487(6) 0.268(2) 0.1268(15) 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
Cu1 Cu2 2.8893(5) . ?
Cu1 O1 1.9694(19) . ?
Cu1 O2 2.299(2) . ?
Cu1 O3 1.9505(18) . ?
Cu1 N2 1.987(2) . ?
Cu1 N1 2.031(2) . ?
Cu2 O1 1.9608(18) . ?
Cu2 O3 1.9687(19) . ?
Cu2 O4 2.324(2) . ?
Cu2 N4 1.978(2) . ?
Cu2 N3 2.026(2) . ?
O1 C5 1.435(3) . ?
O2 C7 1.435(4) . ?
O2 H2 0.861(9) . ?
O3 C12 1.437(3) . ?
O4 C14 1.425(4) . ?
O4 H4 0.864(9) . ?
N2 C3 1.482(4) . ?
N2 H2a 0.9000 . ?
N2 H2b 0.9000 . ?
N1 C1 1.494(4) . ?
N1 C4 1.493(4) . ?
N1 C6 1.485(3) . ?
N4 C10 1.484(5) . ?
N4 H4a 0.9000 . ?
N4 H4b 0.9000 . ?
N3 C13 1.488(4) . ?
N3 C11 1.502(4) . ?
N3 C8 1.494(4) . ?
C14 C13 1.509(4) . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C1 C2 1.514(4) . ?
C1 H1a 0.9700 . ?
C1 H1b 0.9700 . ?
C2 C3 1.513(4) . ?
C2 H2c 0.9700 . ?
C2 H2d 0.9700 . ?
C4 C5 1.510(4) . ?
C4 H4c 0.9700 . ?
C4 H4d 0.9700 . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C6 C7 1.518(4) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C11 C12 1.506(4) . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C12 H12a 0.9700 . ?
C12 H12b 0.9700 . ?
C10 C9 1.515(5) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C8 C9 1.506(5) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
Cu3 Cu4 2.9193(5) . ?
Cu3 O5 1.9566(19) . ?
Cu3 O7 1.9686(19) . ?
Cu3 O8 2.280(2) . ?
Cu3 N6 1.992(3) . ?
Cu3 N5 2.043(2) . ?
Cu4 O5 1.9628(19) . ?
Cu4 O6 2.247(2) . ?
Cu4 O7 1.9663(19) . ?
Cu4 N8 1.982(3) . ?
Cu4 N7 2.059(3) . ?
O5 C28 1.427(4) . ?
O6 C26 1.426(4) . ?
O6 H6 0.862(9) . ?
O7 C21 1.430(4) . ?
O8 C19 1.430(4) . ?
O8 H8 0.858(9) . ?
N6 C17 1.480(4) . ?
N6 H6c 0.9000 . ?
N6 H6d 0.9000 . ?
N5 C20 1.495(4) . ?
N5 C18 1.488(4) . ?
N5 C15 1.492(4) . ?
N8 C24 1.480(5) . ?
N8 H8c 0.9000 . ?
N8 H8d 0.9000 . ?
N7 C27 1.496(4) . ?
N7 C25 1.497(4) . ?
N7 C22 1.487(4) . ?
C20 C21 1.511(4) . ?
C20 H20a 0.9700 . ?
C20 H20b 0.9700 . ?
C27 C28 1.512(4) . ?
C27 H27a 0.9700 . ?
C27 H27b 0.9700 . ?
C18 C19 1.507(5) . ?
C18 H18a 0.9700 . ?
C18 H18b 0.9700 . ?
C19 H19a 0.9700 . ?
C19 H19b 0.9700 . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
C25 C26 1.504(4) . ?
C25 H25a 0.9700 . ?
C25 H25b 0.9700 . ?
C28 H28a 0.9700 . ?
C28 H28b 0.9700 . ?
C26 H26a 0.9700 . ?
C26 H26b 0.9700 . ?
C24 C23 1.507(6) . ?
C24 H24a 0.9700 . ?
C24 H24b 0.9700 . ?
C22 C23 1.514(5) . ?
C22 H22a 0.9700 . ?
C22 H22b 0.9700 . ?
C23 H23a 0.9700 . ?
C23 H23b 0.9700 . ?
C16 C17 1.506(6) . ?
C16 C15 1.517(5) . ?
C16 H16a 0.9700 . ?
C16 H16b 0.9700 . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
O9 N9 1.266(4) . ?
O10 N9 1.196(4) . ?
O11 N9 1.186(4) . ?
O12 N10 1.158(5) . ?
O13 N10 1.178(6) . ?
O14 N10 1.218(6) . ?
O15 N11 1.227(5) . ?
O16 N11 1.202(5) . ?
O17 N11 1.237(4) . ?
O18 N12 1.222(5) . ?
O19 N12 1.177(5) . ?
O20 N12 1.224(5) . ?
O1W H1Wa 0.8500 . ?
O1W H1Wb 0.8500 . ?
O3W H3Wa 0.8500 . ?
O3W H3Wb 0.8500 . ?
O2W H2Wa 0.8500 . ?
O2W H2Wb 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
O1 Cu1 Cu2 42.57(5) . . ?
O2 Cu1 Cu2 117.38(6) . . ?
O2 Cu1 O1 97.12(8) . . ?
O3 Cu1 Cu2 42.75(5) . . ?
O3 Cu1 O1 82.11(7) . . ?
O3 Cu1 O2 104.99(8) . . ?
N2 Cu1 Cu2 132.09(7) . . ?
N2 Cu1 O1 168.01(9) . . ?
N2 Cu1 O2 94.59(9) . . ?
N2 Cu1 O3 97.34(9) . . ?
N1 Cu1 Cu2 124.12(7) . . ?
N1 Cu1 O1 85.36(8) . . ?
N1 Cu1 O2 80.40(8) . . ?
N1 Cu1 O3 166.87(9) . . ?
N1 Cu1 N2 94.11(10) . . ?
O1 Cu2 Cu1 42.80(5) . . ?
O3 Cu2 Cu1 42.26(5) . . ?
O3 Cu2 O1 81.87(7) . . ?
O4 Cu2 Cu1 111.73(5) . . ?
O4 Cu2 O1 100.37(7) . . ?
O4 Cu2 O3 93.38(8) . . ?
N4 Cu2 Cu1 134.83(8) . . ?
N4 Cu2 O1 98.52(9) . . ?
N4 Cu2 O3 171.54(10) . . ?
N4 Cu2 O4 94.85(10) . . ?
N3 Cu2 Cu1 124.80(7) . . ?
N3 Cu2 O1 167.19(9) . . ?
N3 Cu2 O3 85.34(9) . . ?
N3 Cu2 O4 80.96(9) . . ?
N3 Cu2 N4 94.04(10) . . ?
Cu2 O1 Cu1 94.64(8) . . ?
C5 O1 Cu1 107.62(16) . . ?
C5 O1 Cu2 126.00(17) . . ?
C7 O2 Cu1 108.07(16) . . ?
H2 O2 Cu1 131.7(16) . . ?
H2 O2 C7 105.4(14) . . ?
Cu2 O3 Cu1 94.99(8) . . ?
C12 O3 Cu1 124.95(17) . . ?
C12 O3 Cu2 106.04(16) . . ?
C14 O4 Cu2 106.35(17) . . ?
H4 O4 Cu2 135.1(16) . . ?
H4 O4 C14 106.4(14) . . ?
C3 N2 Cu1 110.02(19) . . ?
H2a N2 Cu1 109.66(7) . . ?
H2a N2 C3 109.66(15) . . ?
H2b N2 Cu1 109.66(7) . . ?
H2b N2 C3 109.66(15) . . ?
H2b N2 H2a 108.2 . . ?
C1 N1 Cu1 109.67(17) . . ?
C4 N1 Cu1 106.83(16) . . ?
C4 N1 C1 108.9(2) . . ?
C6 N1 Cu1 108.56(17) . . ?
C6 N1 C1 112.2(2) . . ?
C6 N1 C4 110.5(2) . . ?
C10 N4 Cu2 114.5(2) . . ?
H4a N4 Cu2 108.63(8) . . ?
H4a N4 C10 108.63(18) . . ?
H4b N4 Cu2 108.63(7) . . ?
H4b N4 C10 108.63(17) . . ?
H4b N4 H4a 107.6 . . ?
C13 N3 Cu2 108.12(18) . . ?
C11 N3 Cu2 106.89(16) . . ?
C11 N3 C13 110.0(2) . . ?
C8 N3 Cu2 111.24(18) . . ?
C8 N3 C13 111.5(2) . . ?
C8 N3 C11 109.0(2) . . ?
C13 C14 O4 108.4(2) . . ?
H14a C14 O4 110.01(16) . . ?
H14a C14 C13 110.01(18) . . ?
H14b C14 O4 110.01(16) . . ?
H14b C14 C13 110.01(16) . . ?
H14b C14 H14a 108.4 . . ?
C14 C13 N3 112.9(2) . . ?
H13a C13 N3 109.00(15) . . ?
H13a C13 C14 109.00(18) . . ?
H13b C13 N3 109.00(15) . . ?
H13b C13 C14 109.00(16) . . ?
H13b C13 H13a 107.8 . . ?
C2 C1 N1 116.3(2) . . ?
H1a C1 N1 108.22(15) . . ?
H1a C1 C2 108.22(16) . . ?
H1b C1 N1 108.22(14) . . ?
H1b C1 C2 108.22(16) . . ?
H1b C1 H1a 107.4 . . ?
C3 C2 C1 116.5(2) . . ?
H2c C2 C1 108.16(16) . . ?
H2c C2 C3 108.16(16) . . ?
H2d C2 C1 108.16(16) . . ?
H2d C2 C3 108.16(18) . . ?
H2d C2 H2c 107.3 . . ?
C5 C4 N1 109.8(2) . . ?
H4c C4 N1 109.70(15) . . ?
H4c C4 C5 109.70(17) . . ?
H4d C4 N1 109.70(14) . . ?
H4d C4 C5 109.70(16) . . ?
H4d C4 H4c 108.2 . . ?
C2 C3 N2 111.5(2) . . ?
H3a C3 N2 109.31(16) . . ?
H3a C3 C2 109.31(17) . . ?
H3b C3 N2 109.31(16) . . ?
H3b C3 C2 109.31(18) . . ?
H3b C3 H3a 108.0 . . ?
C7 C6 N1 112.2(2) . . ?
H6a C6 N1 109.16(15) . . ?
H6a C6 C7 109.16(18) . . ?
H6b C6 N1 109.16(14) . . ?
H6b C6 C7 109.16(16) . . ?
H6b C6 H6a 107.9 . . ?
C6 C7 O2 108.1(2) . . ?
H7a C7 O2 110.09(17) . . ?
H7a C7 C6 110.09(18) . . ?
H7b C7 O2 110.09(16) . . ?
H7b C7 C6 110.09(16) . . ?
H7b C7 H7a 108.4 . . ?
C12 C11 N3 110.1(2) . . ?
H11a C11 N3 109.63(16) . . ?
H11a C11 C12 109.63(18) . . ?
H11b C11 N3 109.63(15) . . ?
H11b C11 C12 109.63(17) . . ?
H11b C11 H11a 108.1 . . ?
C4 C5 O1 106.8(2) . . ?
H5a C5 O1 110.37(15) . . ?
H5a C5 C4 110.37(17) . . ?
H5b C5 O1 110.37(14) . . ?
H5b C5 C4 110.37(16) . . ?
H5b C5 H5a 108.6 . . ?
C11 C12 O3 106.9(2) . . ?
H12a C12 O3 110.34(15) . . ?
H12a C12 C11 110.34(18) . . ?
H12b C12 O3 110.34(15) . . ?
H12b C12 C11 110.34(17) . . ?
H12b C12 H12a 108.6 . . ?
C9 C10 N4 112.5(3) . . ?
H10a C10 N4 109.09(18) . . ?
H10a C10 C9 109.09(19) . . ?
H10b C10 N4 109.09(18) . . ?
H10b C10 C9 109.1(2) . . ?
H10b C10 H10a 107.8 . . ?
C9 C8 N3 115.7(3) . . ?
H8a C8 N3 108.36(16) . . ?
H8a C8 C9 108.4(2) . . ?
H8b C8 N3 108.36(16) . . ?
H8b C8 C9 108.36(18) . . ?
H8b C8 H8a 107.4 . . ?
C8 C9 C10 115.9(3) . . ?
H9a C9 C10 108.3(2) . . ?
H9a C9 C8 108.3(2) . . ?
H9b C9 C10 108.31(18) . . ?
H9b C9 C8 108.31(18) . . ?
H9b C9 H9a 107.4 . . ?
O5 Cu3 Cu4 41.94(6) . . ?
O7 Cu3 Cu4 42.08(6) . . ?
O7 Cu3 O5 81.88(8) . . ?
O8 Cu3 Cu4 112.46(5) . . ?
O8 Cu3 O5 102.75(8) . . ?
O8 Cu3 O7 95.57(8) . . ?
N6 Cu3 Cu4 133.69(8) . . ?
N6 Cu3 O5 97.77(10) . . ?
N6 Cu3 O7 168.75(10) . . ?
N6 Cu3 O8 95.47(10) . . ?
N5 Cu3 Cu4 124.83(7) . . ?
N5 Cu3 O5 166.73(9) . . ?
N5 Cu3 O7 85.07(9) . . ?
N5 Cu3 O8 80.87(9) . . ?
N5 Cu3 N6 94.56(11) . . ?
O5 Cu4 Cu3 41.78(6) . . ?
O6 Cu4 Cu3 113.95(6) . . ?
O6 Cu4 O5 96.99(8) . . ?
O7 Cu4 Cu3 42.14(6) . . ?
O7 Cu4 O5 81.79(8) . . ?
O7 Cu4 O6 103.63(8) . . ?
N8 Cu4 Cu3 132.77(8) . . ?
N8 Cu4 O5 167.84(10) . . ?
N8 Cu4 O6 95.07(10) . . ?
N8 Cu4 O7 96.93(10) . . ?
N7 Cu4 Cu3 124.49(7) . . ?
N7 Cu4 O5 85.07(9) . . ?
N7 Cu4 O6 80.51(9) . . ?
N7 Cu4 O7 166.59(9) . . ?
N7 Cu4 N8 95.37(11) . . ?
Cu4 O5 Cu3 96.29(9) . . ?
C28 O5 Cu3 126.05(18) . . ?
C28 O5 Cu4 107.01(17) . . ?
C26 O6 Cu4 108.80(18) . . ?
H6 O6 Cu4 132.1(16) . . ?
H6 O6 C26 106.3(15) . . ?
Cu4 O7 Cu3 95.78(9) . . ?
C21 O7 Cu3 106.79(16) . . ?
C21 O7 Cu4 126.63(18) . . ?
C19 O8 Cu3 107.61(18) . . ?
H8 O8 Cu3 133.5(16) . . ?
H8 O8 C19 106.1(15) . . ?
C17 N6 Cu3 113.9(2) . . ?
H6c N6 Cu3 108.77(8) . . ?
H6c N6 C17 108.8(2) . . ?
H6d N6 Cu3 108.77(8) . . ?
H6d N6 C17 108.77(18) . . ?
H6d N6 H6c 107.7 . . ?
C20 N5 Cu3 106.56(17) . . ?
C18 N5 Cu3 108.37(18) . . ?
C18 N5 C20 110.3(3) . . ?
C15 N5 Cu3 111.2(2) . . ?
C15 N5 C20 108.8(3) . . ?
C15 N5 C18 111.5(2) . . ?
C24 N8 Cu4 113.7(2) . . ?
H8c N8 Cu4 108.81(8) . . ?
H8c N8 C24 108.8(2) . . ?
H8d N8 Cu4 108.81(8) . . ?
H8d N8 C24 108.81(18) . . ?
H8d N8 H8c 107.7 . . ?
C27 N7 Cu4 106.01(18) . . ?
C25 N7 Cu4 108.84(19) . . ?
C25 N7 C27 109.6(3) . . ?
C22 N7 Cu4 111.1(2) . . ?
C22 N7 C27 110.4(3) . . ?
C22 N7 C25 110.8(2) . . ?
C21 C20 N5 110.5(3) . . ?
H20a C20 N5 109.54(15) . . ?
H20a C20 C21 109.54(17) . . ?
H20b C20 N5 109.54(18) . . ?
H20b C20 C21 109.54(19) . . ?
H20b C20 H20a 108.1 . . ?
C28 C27 N7 110.7(3) . . ?
H27a C27 N7 109.50(16) . . ?
H27a C27 C28 109.50(18) . . ?
H27b C27 N7 109.50(18) . . ?
H27b C27 C28 109.5(2) . . ?
H27b C27 H27a 108.1 . . ?
C19 C18 N5 112.4(2) . . ?
H18a C18 N5 109.11(16) . . ?
H18a C18 C19 109.11(18) . . ?
H18b C18 N5 109.11(17) . . ?
H18b C18 C19 109.11(19) . . ?
H18b C18 H18a 107.8 . . ?
C18 C19 O8 108.2(3) . . ?
H19a C19 O8 110.06(16) . . ?
H19a C19 C18 110.06(17) . . ?
H19b C19 O8 110.06(16) . . ?
H19b C19 C18 110.06(19) . . ?
H19b C19 H19a 108.4 . . ?
C20 C21 O7 106.8(2) . . ?
H21a C21 O7 110.36(15) . . ?
H21a C21 C20 110.36(18) . . ?
H21b C21 O7 110.36(16) . . ?
H21b C21 C20 110.36(19) . . ?
H21b C21 H21a 108.6 . . ?
C26 C25 N7 111.8(2) . . ?
H25a C25 N7 109.26(17) . . ?
H25a C25 C26 109.26(19) . . ?
H25b C25 N7 109.26(17) . . ?
H25b C25 C26 109.3(2) . . ?
H25b C25 H25a 107.9 . . ?
C27 C28 O5 107.0(2) . . ?
H28a C28 O5 110.32(16) . . ?
H28a C28 C27 110.32(19) . . ?
H28b C28 O5 110.32(17) . . ?
H28b C28 C27 110.3(2) . . ?
H28b C28 H28a 108.6 . . ?
C25 C26 O6 107.8(3) . . ?
H26a C26 O6 110.14(16) . . ?
H26a C26 C25 110.14(17) . . ?
H26b C26 O6 110.14(17) . . ?
H26b C26 C25 110.1(2) . . ?
H26b C26 H26a 108.5 . . ?
C23 C24 N8 111.5(3) . . ?
H24a C24 N8 109.33(17) . . ?
H24a C24 C23 109.3(2) . . ?
H24b C24 N8 109.33(19) . . ?
H24b C24 C23 109.33(19) . . ?
H24b C24 H24a 108.0 . . ?
C23 C22 N7 115.6(3) . . ?
H22a C22 N7 108.38(19) . . ?
H22a C22 C23 108.4(2) . . ?
H22b C22 N7 108.38(17) . . ?
H22b C22 C23 108.4(2) . . ?
H22b C22 H22a 107.4 . . ?
C22 C23 C24 115.7(3) . . ?
H23a C23 C24 108.36(19) . . ?
H23a C23 C22 108.36(18) . . ?
H23b C23 C24 108.4(2) . . ?
H23b C23 C22 108.4(2) . . ?
H23b C23 H23a 107.4 . . ?
C15 C16 C17 116.1(3) . . ?
H16a C16 C17 108.25(19) . . ?
H16a C16 C15 108.25(18) . . ?
H16b C16 C17 108.2(2) . . ?
H16b C16 C15 108.2(2) . . ?
H16b C16 H16a 107.4 . . ?
C16 C17 N6 112.3(3) . . ?
H17a C17 N6 109.15(18) . . ?
H17a C17 C16 109.2(2) . . ?
H17b C17 N6 109.15(19) . . ?
H17b C17 C16 109.15(19) . . ?
H17b C17 H17a 107.9 . . ?
C16 C15 N5 115.5(3) . . ?
H15a C15 N5 108.40(19) . . ?
H15a C15 C16 108.4(2) . . ?
H15b C15 N5 108.40(18) . . ?
H15b C15 C16 108.4(2) . . ?
H15b C15 H15a 107.5 . . ?
O10 N9 O9 119.5(4) . . ?
O11 N9 O9 118.4(4) . . ?
O11 N9 O10 122.1(4) . . ?
O13 N10 O12 120.4(7) . . ?
O14 N10 O12 128.7(6) . . ?
O14 N10 O13 110.1(6) . . ?
O16 N11 O15 120.6(4) . . ?
O17 N11 O15 116.2(4) . . ?
O17 N11 O16 123.1(5) . . ?
O19 N12 O18 116.0(5) . . ?
O20 N12 O18 125.4(5) . . ?
O20 N12 O19 118.1(5) . . ?
H1Wb O1W H1Wa 109.5 . . ?
H3Wb O3W H3Wa 109.5 . . ?
H2Wb O2W H2Wa 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Cu1 H2 1 3.0224 0.0200 0.0796
Cu2 H4 1 3.0557 0.0200 0.0573
O2 H2 1 0.8500 0.0100 -0.0112
O4 H4 1 0.8500 0.0100 -0.0137
C14 H4 1 1.8881 0.0200 0.0255
C7 H2 1 1.8937 0.0200 0.0343
Cu3 H8 1 3.0035 0.0200 0.0665
Cu4 H6 1 2.9652 0.0200 0.0692
O6 H6 1 0.8500 0.0100 -0.0116
O8 H8 1 0.8500 0.0100 -0.0080
C19 H8 1 1.8883 0.0200 0.0279
C26 H6 1 1.8882 0.0200 0.0257

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

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 1455015'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;
_vrf_RINTA01_ALERT_3_B           
;
PROBLEM:  The value of Rint is greater than 0.18 Rint given 0.196              
RESPONSE: 
            The quality of the data may be poor due to the crystal quality..; see
           _publ_section_exptl_refinement
;
_audit_creation_date             2016-12-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_formula_moiety         'C9 H18 N4 Ni O2 S2, 0.5(H2 O)'
_chemical_formula_sum            'C9 H19 N4 Ni O2.5 S2'
_chemical_formula_weight         346.10
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
Ni 0.35663 1.12491 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410005569
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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'
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'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'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                   16.4800(12)
_cell_length_b                   13.6513(10)
_cell_length_c                   14.4161(10)
_cell_angle_alpha                90
_cell_angle_beta                 115.185(2)
_cell_angle_gamma                90
_cell_volume                     2934.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.25
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.5664
_exptl_crystal_description       Block
_exptl_crystal_F_000             1453.2225
_exptl_transmission_factor_min   0.673
_exptl_transmission_factor_max   0.773
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_diffrn_ambient_temperature      296(2)
_diffrn_reflns_av_R_equivalents  0.1957
_diffrn_reflns_av_unetI/netI     0.1646
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            65160
_diffrn_reflns_theta_full        24.9986
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.83
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -19
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3288
_reflns_number_total             5166
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_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    SIR-97
_refine_diff_density_max         1.0357
_refine_diff_density_min         -0.9375
_refine_diff_density_rms         0.2413
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             7.2074
_refine_ls_goodness_of_fit_ref   1.0759
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.0759
_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)+(0.0428P)²+1.0953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1081
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All S(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b), C7(H7a,H7b), C8(H8a,H8b),
 C9(H9a,H9b), C12(H12a,H12b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b),
 C16(H16a,H16b), C17(H17a,H17b), C18(H18a,H18b), N2(H2a,H2b), N6(H6c,H6d)
;
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
C1 C 0.4113(3) 0.1287(4) 0.4222(4) 0.0293(12) Uani 1.000000 .
C2 C 0.3672(3) 0.4490(3) 0.3660(4) 0.0289(12) Uani 1.000000 .
C3 C 0.4390(4) 0.1248(3) 0.1632(4) 0.0474(15) Uani 1.000000 .
H3a H 0.4260(4) 0.0807(3) 0.2079(4) 0.0568(18) Uiso 1.000000 R
H3b H 0.4525(4) 0.0853(3) 0.1156(4) 0.0568(18) Uiso 1.000000 R
C4 C 0.3579(4) 0.1862(4) 0.1044(4) 0.0525(16) Uani 1.000000 .
H4a H 0.3639(4) 0.2181(4) 0.0475(4) 0.0630(19) Uiso 1.000000 R
H4b H 0.3047(4) 0.1454(4) 0.0772(4) 0.0630(19) Uiso 1.000000 R
C5 C 0.5886(4) 0.1217(4) 0.3000(4) 0.0429(14) Uani 1.000000 .
H5a H 0.6093(4) 0.0773(4) 0.2621(4) 0.0515(17) Uiso 1.000000 R
H5b H 0.5612(4) 0.0824(4) 0.3350(4) 0.0515(17) Uiso 1.000000 R
C6 C 0.6683(3) 0.1727(4) 0.3789(4) 0.0469(15) Uani 1.000000 .
H6a H 0.7143(3) 0.1241(4) 0.4129(4) 0.0563(18) Uiso 1.000000 R
H6b H 0.6915(3) 0.2174(4) 0.3438(4) 0.0563(18) Uiso 1.000000 R
C7 C 0.6537(3) 0.2292(4) 0.4594(4) 0.0443(14) Uani 1.000000 .
H7a H 0.6291(3) 0.1858(4) 0.4941(4) 0.0532(17) Uiso 1.000000 R
H7b H 0.7111(3) 0.2528(4) 0.5098(4) 0.0532(17) Uiso 1.000000 R
C8 C 0.5523(4) 0.2368(3) 0.1578(4) 0.0412(14) Uani 1.000000 .
H8a H 0.5065(4) 0.2337(3) 0.0879(4) 0.0495(17) Uiso 1.000000 R
H8b H 0.6051(4) 0.2032(3) 0.1604(4) 0.0495(17) Uiso 1.000000 R
C9 C 0.5755(3) 0.3433(4) 0.1881(4) 0.0414(14) Uani 1.000000 .
H9a H 0.6326(3) 0.3470(4) 0.2478(4) 0.0497(17) Uiso 1.000000 R
H9b H 0.5810(3) 0.3783(4) 0.1325(4) 0.0497(17) Uiso 1.000000 R
C10 C 0.1467(3) 0.1484(4) 0.5109(4) 0.0331(13) Uani 1.000000 .
C11 C 0.1334(4) 0.4860(4) 0.5036(4) 0.0369(14) Uani 1.000000 .
C12 C -0.0673(4) 0.1470(4) 0.2656(4) 0.0512(16) Uani 1.000000 .
H12a H -0.0296(4) 0.1049(4) 0.3215(4) 0.0614(19) Uiso 1.000000 R
H12b H -0.1069(4) 0.1056(4) 0.2102(4) 0.0614(19) Uiso 1.000000 R
C13 C -0.1223(4) 0.2106(4) 0.3012(5) 0.0600(18) Uani 1.000000 .
H13a H -0.1691(4) 0.2429(4) 0.2432(5) 0.072(2) Uiso 1.000000 R
H13b H -0.1503(4) 0.1713(4) 0.3356(5) 0.072(2) Uiso 1.000000 R
C14 C -0.0666(4) 0.2529(4) 0.1307(4) 0.0593(17) Uani 1.000000 .
H14a H -0.1288(4) 0.2502(4) 0.1199(4) 0.071(2) Uiso 1.000000 R
H14b H -0.0614(4) 0.2164(4) 0.0757(4) 0.071(2) Uiso 1.000000 R
C15 C -0.0412(4) 0.3581(4) 0.1254(4) 0.0545(16) Uani 1.000000 .
H15a H 0.0128(4) 0.3608(4) 0.1143(4) 0.065(2) Uiso 1.000000 R
H15b H -0.0889(4) 0.3907(4) 0.0683(4) 0.065(2) Uiso 1.000000 R
C16 C 0.0568(4) 0.1374(4) 0.2198(4) 0.0464(15) Uani 1.000000 .
H16a H 0.0253(4) 0.0919(4) 0.1644(4) 0.0557(18) Uiso 1.000000 R
H16b H 0.0847(4) 0.0996(4) 0.2825(4) 0.0557(18) Uiso 1.000000 R
C17 C 0.1300(4) 0.1872(4) 0.1993(4) 0.0507(16) Uani 1.000000 .
H17a H 0.1617(4) 0.1376(4) 0.1795(4) 0.0608(19) Uiso 1.000000 R
H17b H 0.1021(4) 0.2314(4) 0.1417(4) 0.0608(19) Uiso 1.000000 R
C18 C 0.1972(3) 0.2441(4) 0.2880(4) 0.0466(15) Uani 1.000000 .
H18a H 0.2206(3) 0.2026(4) 0.3483(4) 0.0560(18) Uiso 1.000000 R
H18b H 0.2469(3) 0.2628(4) 0.2725(4) 0.0560(18) Uiso 1.000000 R
N1 N 0.4109(3) 0.3944(3) 0.3458(3) 0.0403(11) Uani 1.000000 .
N4 N 0.4391(3) 0.1821(3) 0.3813(3) 0.0380(11) Uani 1.000000 .
N3 N 0.5194(3) 0.1858(3) 0.2264(3) 0.0299(10) Uani 1.000000 .
O2 O 0.3505(2) 0.2575(3) 0.1720(3) 0.0467(11) Uani 1.000000 .
N5 N 0.1169(3) 0.2111(3) 0.4528(3) 0.0445(12) Uani 1.000000 .
N8 N 0.0898(3) 0.4274(3) 0.4456(3) 0.0475(12) Uani 1.000000 .
N7 N -0.0101(3) 0.2052(3) 0.2297(3) 0.0366(11) Uani 1.000000 .
O4 O -0.0639(2) 0.2821(3) 0.3706(3) 0.0505(11) Uani 1.000000 .
O1 O 0.5076(3) 0.3881(3) 0.2105(3) 0.0356(10) Uani 1.000000 .
N2 N 0.5938(2) 0.3119(3) 0.4182(3) 0.0331(10) Uani 1.000000 .
H2a H 0.5852(2) 0.3392(3) 0.4701(3) 0.0397(12) Uiso 1.000000 R
H2b H 0.6224(2) 0.3565(3) 0.3969(3) 0.0397(12) Uiso 1.000000 R
O3 O -0.0263(3) 0.4071(2) 0.2195(3) 0.0440(10) Uani 1.000000 .
N6 N 0.1579(3) 0.3324(3) 0.3102(3) 0.0379(11) Uani 1.000000 .
H6c H 0.2011(3) 0.3635(3) 0.3633(3) 0.0454(13) Uiso 1.000000 R
H6d H 0.1409(3) 0.3724(3) 0.2556(3) 0.0454(13) Uiso 1.000000 R
O5 O -0.1991(3) 0.4391(4) 0.1889(5) 0.0732(14) Uani 1.000000 .
Ni1 Ni 0.47004(4) 0.28764(4) 0.29990(4) 0.02370(18) Uani 1.000000 .
Ni2 Ni 0.05033(4) 0.31266(4) 0.34399(4) 0.02811(19) Uani 1.000000 .
S1 S 0.30676(10) 0.52579(10) 0.39393(13) 0.0510(4) Uani 1.000000 .
S2 S 0.37090(10) 0.05554(10) 0.48213(10) 0.0476(4) Uani 1.000000 .
S3 S 0.19160(11) 0.06183(10) 0.59507(12) 0.0542(4) Uani 1.000000 .
S4 S 0.19677(10) 0.56772(10) 0.58471(11) 0.0473(4) Uani 1.000000 .
H2 H 0.319(4) 0.301(4) 0.152(5) 0.0709(6) Uiso 1.000000 R
H4 H -0.095(4) 0.329(4) 0.384(4) 0.0709(6) Uiso 1.000000 R
H1 H 0.470(4) 0.399(5) 0.165(5) 0.08(3) Uiso 1.000000 .
H5c H -0.222(6) 0.466(6) 0.126(7) 0.14(4) Uiso 1.000000 .
H5d H -0.238(9) 0.472(10) 0.214(11) 0.34(8) Uiso 1.000000 .
H3 H -0.082(4) 0.418(5) 0.205(5) 0.10(3) Uiso 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N4 1.148(5) . ?
C1 S2 1.636(5) . ?
C2 N1 1.156(5) . ?
C2 S1 1.611(5) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C3 C4 1.497(7) . ?
C3 N3 1.501(6) . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C4 O2 1.420(6) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C5 C6 1.494(7) . ?
C5 N3 1.470(6) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C6 C7 1.495(7) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C7 N2 1.449(6) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C8 C9 1.520(6) . ?
C8 N3 1.487(6) . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 O1 1.427(6) . ?
C10 N5 1.151(6) . ?
C10 S3 1.629(6) . ?
C11 N8 1.159(6) . ?
C11 S4 1.631(6) . ?
C12 H12a 0.9700 . ?
C12 H12b 0.9700 . ?
C12 C13 1.494(7) . ?
C12 N7 1.484(6) . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C13 O4 1.435(6) . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C14 C15 1.507(7) . ?
C14 N7 1.482(6) . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C15 O3 1.438(6) . ?
C16 H16a 0.9700 . ?
C16 H16b 0.9700 . ?
C16 C17 1.520(7) . ?
C16 N7 1.491(6) . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C17 C18 1.503(7) . ?
C18 H18a 0.9700 . ?
C18 H18b 0.9700 . ?
C18 N6 1.467(6) . ?
N1 Ni1 2.015(4) . ?
N4 Ni1 2.055(4) . ?
N3 Ni1 2.110(4) . ?
O2 Ni1 2.088(4) . ?
O2 H2 0.76(5) . ?
N5 Ni2 2.031(4) . ?
N8 Ni2 2.052(5) . ?
N7 Ni2 2.113(4) . ?
O4 Ni2 2.116(4) . ?
O4 H4 0.89(5) . ?
O1 Ni1 2.146(4) . ?
O1 H1 0.70(6) . ?
N2 H2a 0.9000 . ?
N2 H2b 0.9000 . ?
N2 Ni1 2.054(4) . ?
O3 Ni2 2.132(4) . ?
O3 H3 0.86(6) . ?
N6 H6c 0.9000 . ?
N6 H6d 0.9000 . ?
N6 Ni2 2.046(4) . ?
O5 H5c 0.90(9) . ?
O5 H5d 0.97(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 C1 N4 178.2(5) . . ?
S1 C2 N1 179.6(4) . . ?
H3b C3 H3a 107.9 . . ?
C4 C3 H3a 109.2(3) . . ?
C4 C3 H3b 109.2(3) . . ?
N3 C3 H3a 109.2(2) . . ?
N3 C3 H3b 109.2(2) . . ?
N3 C3 C4 112.2(4) . . ?
H4a C4 C3 110.1(3) . . ?
H4b C4 C3 110.1(3) . . ?
H4b C4 H4a 108.4 . . ?
O2 C4 C3 108.2(4) . . ?
O2 C4 H4a 110.1(3) . . ?
O2 C4 H4b 110.1(3) . . ?
H5b C5 H5a 107.4 . . ?
C6 C5 H5a 108.4(3) . . ?
C6 C5 H5b 108.4(3) . . ?
N3 C5 H5a 108.4(2) . . ?
N3 C5 H5b 108.4(2) . . ?
N3 C5 C6 115.6(4) . . ?
H6a C6 C5 108.1(3) . . ?
H6b C6 C5 108.1(3) . . ?
H6b C6 H6a 107.3 . . ?
C7 C6 C5 116.9(4) . . ?
C7 C6 H6a 108.1(3) . . ?
C7 C6 H6b 108.1(3) . . ?
H7a C7 C6 109.0(3) . . ?
H7b C7 C6 109.0(3) . . ?
H7b C7 H7a 107.8 . . ?
N2 C7 C6 112.9(4) . . ?
N2 C7 H7a 109.0(3) . . ?
N2 C7 H7b 109.0(2) . . ?
H8b C8 H8a 107.9 . . ?
C9 C8 H8a 109.2(3) . . ?
C9 C8 H8b 109.2(3) . . ?
N3 C8 H8a 109.2(3) . . ?
N3 C8 H8b 109.2(2) . . ?
N3 C8 C9 112.1(4) . . ?
H9a C9 C8 109.6(3) . . ?
H9b C9 C8 109.6(3) . . ?
H9b C9 H9a 108.1 . . ?
O1 C9 C8 110.4(4) . . ?
O1 C9 H9a 109.6(3) . . ?
O1 C9 H9b 109.6(3) . . ?
S3 C10 N5 178.2(5) . . ?
S4 C11 N8 178.6(5) . . ?
H12b C12 H12a 107.9 . . ?
C13 C12 H12a 109.2(3) . . ?
C13 C12 H12b 109.2(3) . . ?
N7 C12 H12a 109.2(3) . . ?
N7 C12 H12b 109.2(3) . . ?
N7 C12 C13 112.2(4) . . ?
H13a C13 C12 110.1(3) . . ?
H13b C13 C12 110.1(3) . . ?
H13b C13 H13a 108.4 . . ?
O4 C13 C12 108.0(4) . . ?
O4 C13 H13a 110.1(3) . . ?
O4 C13 H13b 110.1(3) . . ?
H14b C14 H14a 107.8 . . ?
C15 C14 H14a 108.9(3) . . ?
C15 C14 H14b 108.9(3) . . ?
N7 C14 H14a 108.9(3) . . ?
N7 C14 H14b 108.9(3) . . ?
N7 C14 C15 113.2(4) . . ?
H15a C15 C14 109.8(3) . . ?
H15b C15 C14 109.8(3) . . ?
H15b C15 H15a 108.2 . . ?
O3 C15 C14 109.5(4) . . ?
O3 C15 H15a 109.8(3) . . ?
O3 C15 H15b 109.8(3) . . ?
H16b C16 H16a 107.5 . . ?
C17 C16 H16a 108.5(3) . . ?
C17 C16 H16b 108.5(3) . . ?
N7 C16 H16a 108.5(3) . . ?
N7 C16 H16b 108.5(3) . . ?
N7 C16 C17 114.9(4) . . ?
H17a C17 C16 108.5(3) . . ?
H17b C17 C16 108.5(3) . . ?
H17b C17 H17a 107.5 . . ?
C18 C17 C16 115.1(4) . . ?
C18 C17 H17a 108.5(3) . . ?
C18 C17 H17b 108.5(3) . . ?
H18a C18 C17 109.2(3) . . ?
H18b C18 C17 109.2(3) . . ?
H18b C18 H18a 107.9 . . ?
N6 C18 C17 112.1(4) . . ?
N6 C18 H18a 109.2(3) . . ?
N6 C18 H18b 109.2(3) . . ?
Ni1 N1 C2 171.5(4) . . ?
Ni1 N4 C1 171.3(4) . . ?
C5 N3 C3 108.8(4) . . ?
C8 N3 C3 109.5(4) . . ?
C8 N3 C5 111.6(4) . . ?
Ni1 N3 C3 103.9(3) . . ?
Ni1 N3 C5 112.1(3) . . ?
Ni1 N3 C8 110.7(3) . . ?
Ni1 O2 C4 114.6(3) . . ?
H2 O2 C4 121(5) . . ?
H2 O2 Ni1 115(5) . . ?
Ni2 N5 C10 173.2(4) . . ?
Ni2 N8 C11 162.3(4) . . ?
C14 N7 C12 109.8(4) . . ?
C16 N7 C12 107.9(4) . . ?
C16 N7 C14 111.5(4) . . ?
Ni2 N7 C12 104.9(3) . . ?
Ni2 N7 C14 109.9(3) . . ?
Ni2 N7 C16 112.5(3) . . ?
Ni2 O4 C13 113.1(3) . . ?
H4 O4 C13 111(4) . . ?
H4 O4 Ni2 123(4) . . ?
Ni1 O1 C9 108.4(3) . . ?
H1 O1 C9 110(6) . . ?
H1 O1 Ni1 110(6) . . ?
H2a N2 C7 107.7(3) . . ?
H2b N2 C7 107.7(3) . . ?
H2b N2 H2a 107.1 . . ?
Ni1 N2 C7 118.5(3) . . ?
Ni1 N2 H2a 107.68(10) . . ?
Ni1 N2 H2b 107.68(11) . . ?
Ni2 O3 C15 108.4(3) . . ?
H3 O3 C15 97(5) . . ?
H3 O3 Ni2 120(5) . . ?
H6c N6 C18 108.1(3) . . ?
H6d N6 C18 108.1(3) . . ?
H6d N6 H6c 107.3 . . ?
Ni2 N6 C18 116.8(3) . . ?
Ni2 N6 H6c 108.08(11) . . ?
Ni2 N6 H6d 108.08(11) . . ?
H5d O5 H5c 97(9) . . ?
N4 Ni1 N1 92.70(16) . . ?
N3 Ni1 N1 170.15(15) . . ?
N3 Ni1 N4 93.86(15) . . ?
O2 Ni1 N1 91.46(16) . . ?
O2 Ni1 N4 89.77(15) . . ?
O2 Ni1 N3 81.23(15) . . ?
O1 Ni1 N1 92.22(15) . . ?
O1 Ni1 N4 175.08(15) . . ?
O1 Ni1 N3 81.25(14) . . ?
O1 Ni1 O2 90.03(16) . . ?
N2 Ni1 N1 93.41(15) . . ?
N2 Ni1 N4 92.23(16) . . ?
N2 Ni1 N3 93.67(15) . . ?
N2 Ni1 O2 174.65(15) . . ?
N2 Ni1 O1 87.56(16) . . ?
N8 Ni2 N5 93.86(17) . . ?
N7 Ni2 N5 92.77(16) . . ?
N7 Ni2 N8 171.07(17) . . ?
O4 Ni2 N5 87.43(16) . . ?
O4 Ni2 N8 93.32(16) . . ?
O4 Ni2 N7 81.00(15) . . ?
O3 Ni2 N5 174.10(16) . . ?
O3 Ni2 N8 91.91(15) . . ?
O3 Ni2 N7 81.36(15) . . ?
O3 Ni2 O4 90.99(16) . . ?
N6 Ni2 N5 92.05(17) . . ?
N6 Ni2 N8 91.47(16) . . ?
N6 Ni2 N7 94.27(15) . . ?
N6 Ni2 O4 175.20(15) . . ?
N6 Ni2 O3 89.04(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex5
_database_code_depnum_ccdc_archive 'CCDC 1455016'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;
_audit_creation_date             2016-12-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_formula_moiety         'C10 H19 N3 O4 S Zn2, C H4 O'
_chemical_formula_sum            'C11 H23 N3 O5 S Zn2'
_chemical_formula_weight         440.18
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'
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'
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'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'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                   8.6719(7)
_cell_length_b                   10.0649(7)
_cell_length_c                   11.3026(7)
_cell_angle_alpha                89.096(5)
_cell_angle_beta                 79.802(6)
_cell_angle_gamma                65.870(7)
_cell_volume                     884.33(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.25
_exptl_absorpt_coefficient_mu    2.854
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.6529
_exptl_crystal_description       Block
_exptl_crystal_F_000             453.6538
_exptl_transmission_factor_min   0.492
_exptl_transmission_factor_max   0.633
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_ambient_temperature      296(2)
_diffrn_reflns_number            7047
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.90
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -9
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2537
_reflns_number_total             3114
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_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    SIR-97
_refine_diff_density_max         1.0297
_refine_diff_density_min         -0.7804
_refine_diff_density_rms         0.1120
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             7.0142
_refine_ls_goodness_of_fit_ref   1.0465
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3114
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.0463
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+1.2526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1062
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-C11
 1.5 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2c,H2d), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b),
 C7(H7a,H7b), N2(H2a,H2b)
3.b Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C11(H11a,H11b,H11c)
3.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
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
Zn1 Zn 0.30252(7) -0.08208(6) 0.13532(5) 0.04192(18) Uani 1.000000 .
Zn2 Zn 0.40110(6) -0.06983(5) -0.16303(4) 0.03323(17) Uani 1.000000 .
S S 0.0456(2) -0.30899(18) 0.42249(14) 0.0675(4) Uani 1.000000 .
O1 O 0.4077(4) 0.0114(3) 0.2241(3) 0.0361(7) Uani 1.000000 .
O2 O 0.4166(4) -0.1831(3) -0.0184(3) 0.0406(8) Uani 1.000000 .
O3 O 0.0854(4) 0.0800(4) 0.1053(3) 0.0517(9) Uani 1.000000 .
O4 O 0.2331(5) 0.1291(4) -0.0583(3) 0.0499(9) Uani 1.000000 .
N1 N 0.4237(5) 0.2835(4) 0.2540(3) 0.0349(8) Uani 1.000000 .
N2 N 0.7850(5) 0.0249(4) 0.2631(4) 0.0468(10) Uani 1.000000 .
N3 N 0.2214(6) -0.1983(5) 0.2510(4) 0.0579(12) Uani 1.000000 .
C1 C 0.2571(6) 0.2691(5) 0.2773(4) 0.0441(12) Uani 1.000000 .
H1a H 0.1770(6) 0.3409(5) 0.3402(4) 0.0529(14) Uiso 1.000000 R
H1b H 0.2079(6) 0.2866(5) 0.2049(4) 0.0529(14) Uiso 1.000000 R
C2 C 0.2862(7) 0.1178(5) 0.3156(4) 0.0447(12) Uani 1.000000 .
H2c H 0.1782(7) 0.1074(5) 0.3290(4) 0.0536(14) Uiso 1.000000 R
H2d H 0.3292(7) 0.1025(5) 0.3905(4) 0.0536(14) Uiso 1.000000 R
C3 C 0.4624(7) 0.3243(6) 0.3674(4) 0.0482(13) Uani 1.000000 .
H3a H 0.4082(7) 0.4296(6) 0.3807(4) 0.0578(15) Uiso 1.000000 R
H3b H 0.4115(7) 0.2841(6) 0.4339(4) 0.0578(15) Uiso 1.000000 R
C4 C 0.6530(8) 0.2722(6) 0.3690(5) 0.0583(15) Uani 1.000000 .
H4a H 0.7077(8) 0.2987(6) 0.2957(5) 0.0699(18) Uiso 1.000000 R
H4b H 0.6663(8) 0.3227(6) 0.4363(5) 0.0699(18) Uiso 1.000000 R
C5 C 0.7446(8) 0.1097(6) 0.3794(5) 0.0582(15) Uani 1.000000 .
H5a H 0.6730(8) 0.0782(6) 0.4386(5) 0.0698(18) Uiso 1.000000 R
H5b H 0.8507(8) 0.0893(6) 0.4079(5) 0.0698(18) Uiso 1.000000 R
C6 C 0.4268(7) 0.3880(5) 0.1615(4) 0.0414(11) Uani 1.000000 .
H6a H 0.3207(7) 0.4756(5) 0.1786(4) 0.0497(13) Uiso 1.000000 R
H6b H 0.5213(7) 0.4152(5) 0.1645(4) 0.0497(13) Uiso 1.000000 R
C7 C 0.4475(7) 0.3236(5) 0.0362(4) 0.0434(12) Uani 1.000000 .
H7a H 0.4717(7) 0.3861(5) -0.0236(4) 0.0521(14) Uiso 1.000000 R
H7b H 0.3415(7) 0.3176(5) 0.0267(4) 0.0521(14) Uiso 1.000000 R
C8 C 0.1001(7) 0.1580(6) 0.0187(4) 0.0442(12) Uani 1.000000 .
C9 C -0.0560(7) 0.2987(7) 0.0115(6) 0.0680(16) Uani 1.000000 .
H9a H -0.1529(15) 0.2768(8) 0.008(4) 0.102(2) Uiso 1.000000 GR
H9b H -0.082(3) 0.3619(19) 0.0817(18) 0.102(2) Uiso 1.000000 GR
H9c H -0.032(2) 0.346(2) -0.059(2) 0.102(2) Uiso 1.000000 GR
C10 C 0.1494(6) -0.2442(5) 0.3233(4) 0.0401(11) Uani 1.000000 .
O5 O 0.3853(9) 0.2102(7) 0.6458(5) 0.122(2) Uani 1.000000 D
H5 H 0.448(12) 0.151(2) 0.686(5) 0.183(3) Uiso 1.000000 GR
C11 C 0.3175(11) 0.3528(7) 0.7047(7) 0.097(2) Uani 1.000000 D
H11a H 0.205(3) 0.409(2) 0.688(4) 0.145(4) Uiso 1.000000 GR
H11b H 0.311(7) 0.3447(8) 0.7900(8) 0.145(4) Uiso 1.000000 GR
H11c H 0.392(4) 0.400(2) 0.675(4) 0.145(4) Uiso 1.000000 GR
H2a H 0.8216(5) -0.0700(4) 0.2787(4) 0.0562(12) Uiso 1.000000 R
H2b H 0.8744(5) 0.0358(4) 0.2169(4) 0.0562(12) 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
Zn1 O1 1.945(3) . ?
Zn1 O2 1.912(3) . ?
Zn1 O3 2.004(3) . ?
Zn1 N3 1.967(4) . ?
Zn2 O1 1.987(3) 2_655 ?
Zn2 O2 1.970(3) . ?
Zn2 O4 2.147(3) . ?
Zn2 N1 2.199(4) 2_655 ?
Zn2 N2 2.031(4) 2_655 ?
S C10 1.610(5) . ?
O1 C2 1.433(5) . ?
O2 C7 1.411(6) 2_655 ?
O3 C8 1.267(6) . ?
O4 C8 1.245(6) . ?
N1 C1 1.488(6) . ?
N1 C3 1.486(5) . ?
N1 C6 1.476(5) . ?
N2 C5 1.486(6) . ?
N2 H2a 0.9000 . ?
N2 H2b 0.9000 . ?
N3 C10 1.146(6) . ?
C1 H1a 0.9700 . ?
C1 H1b 0.9700 . ?
C1 C2 1.507(6) . ?
C2 H2c 0.9700 . ?
C2 H2d 0.9700 . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C3 C4 1.519(7) . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C4 C5 1.512(7) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C6 C7 1.517(6) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C8 C9 1.520(7) . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
O5 H5 0.8200 . ?
O5 C11 1.432(8) . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O1 121.50(13) . . ?
O3 Zn1 O1 104.98(14) . . ?
O3 Zn1 O2 105.26(14) . . ?
N3 Zn1 O1 105.94(15) . . ?
N3 Zn1 O2 113.55(17) . . ?
N3 Zn1 O3 103.93(17) . . ?
O2 Zn2 O1 117.77(13) . 2_655 ?
O4 Zn2 O1 97.20(13) . 2_655 ?
O4 Zn2 O2 91.58(13) . . ?
N1 Zn2 O1 84.78(13) 2_655 2_655 ?
N1 Zn2 O2 83.00(13) 2_655 . ?
N1 Zn2 O4 174.53(13) 2_655 . ?
N2 Zn2 O1 117.45(14) 2_655 2_655 ?
N2 Zn2 O2 124.52(15) 2_655 . ?
N2 Zn2 O4 86.67(15) 2_655 . ?
N2 Zn2 N1 96.97(15) 2_655 2_655 ?
Zn2 O1 Zn1 128.63(15) 2_655 . ?
C2 O1 Zn1 113.0(3) . . ?
C2 O1 Zn2 109.1(3) . 2_655 ?
Zn2 O2 Zn1 118.80(16) . . ?
C7 O2 Zn1 124.7(3) 2_655 . ?
C7 O2 Zn2 113.7(3) 2_655 . ?
C8 O3 Zn1 116.8(3) . . ?
C8 O4 Zn2 130.7(3) . . ?
C1 N1 Zn2 101.4(3) . 2_655 ?
C3 N1 Zn2 117.3(3) . 2_655 ?
C3 N1 C1 110.7(4) . . ?
C6 N1 Zn2 104.0(3) . 2_655 ?
C6 N1 C1 111.8(4) . . ?
C6 N1 C3 111.2(3) . . ?
C5 N2 Zn2 119.3(3) . 2_655 ?
H2a N2 Zn2 107.50(12) . 2_655 ?
H2a N2 C5 107.5(3) . . ?
H2b N2 Zn2 107.50(12) . 2_655 ?
H2b N2 C5 107.5(3) . . ?
H2b N2 H2a 107.0 . . ?
C10 N3 Zn1 168.3(5) . . ?
H1a C1 N1 109.8(2) . . ?
H1b C1 N1 109.8(2) . . ?
H1b C1 H1a 108.2 . . ?
C2 C1 N1 109.5(4) . . ?
C2 C1 H1a 109.8(3) . . ?
C2 C1 H1b 109.8(3) . . ?
C1 C2 O1 109.9(4) . . ?
H2c C2 O1 109.7(2) . . ?
H2c C2 C1 109.7(3) . . ?
H2d C2 O1 109.7(2) . . ?
H2d C2 C1 109.7(3) . . ?
H2d C2 H2c 108.2 . . ?
H3a C3 N1 108.7(2) . . ?
H3b C3 N1 108.7(2) . . ?
H3b C3 H3a 107.6 . . ?
C4 C3 N1 114.4(4) . . ?
C4 C3 H3a 108.7(3) . . ?
C4 C3 H3b 108.7(3) . . ?
H4a C4 C3 108.8(3) . . ?
H4b C4 C3 108.8(3) . . ?
H4b C4 H4a 107.7 . . ?
C5 C4 C3 114.0(5) . . ?
C5 C4 H4a 108.8(3) . . ?
C5 C4 H4b 108.8(3) . . ?
C4 C5 N2 112.6(4) . . ?
H5a C5 N2 109.1(3) . . ?
H5a C5 C4 109.1(3) . . ?
H5b C5 N2 109.1(3) . . ?
H5b C5 C4 109.1(3) . . ?
H5b C5 H5a 107.8 . . ?
H6a C6 N1 109.3(2) . . ?
H6b C6 N1 109.3(2) . . ?
H6b C6 H6a 108.0 . . ?
C7 C6 N1 111.5(4) . . ?
C7 C6 H6a 109.3(3) . . ?
C7 C6 H6b 109.3(3) . . ?
C6 C7 O2 109.9(4) . 2_655 ?
H7a C7 O2 109.7(2) . 2_655 ?
H7a C7 C6 109.7(2) . . ?
H7b C7 O2 109.7(2) . 2_655 ?
H7b C7 C6 109.7(3) . . ?
H7b C7 H7a 108.2 . . ?
O4 C8 O3 124.7(5) . . ?
C9 C8 O3 116.8(5) . . ?
C9 C8 O4 118.4(5) . . ?
H9a C9 C8 109.5 . . ?
H9b C9 C8 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C8 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
N3 C10 S 178.6(5) . . ?
C11 O5 H5 109.5 . . ?
H11a C11 O5 109.5 . . ?
H11b C11 O5 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 O5 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O5 C11 1 1.5000 0.0200 0.0679

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

data_complex3
_database_code_depnum_ccdc_archive 'CCDC 1455017'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;
_audit_creation_date             2017-01-05
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r3563)
;
_chemical_formula_moiety         'C14 H37 Co2 N4 O6, 3(N O3), H2 O'
_chemical_formula_sum            'C14 H39 Co2 N7 O16'
_chemical_formula_weight         679.37
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_length_a                   15.2182(3)
_cell_length_b                   14.6493(3)
_cell_length_c                   23.9361(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5336.22(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.45
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.6911
_exptl_crystal_description       Block
_exptl_crystal_F_000             2839.3303
_exptl_transmission_factor_min   0.723
_exptl_transmission_factor_max   0.808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            65758
_diffrn_reflns_theta_full        25.2494
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.70
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_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              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                3813
_reflns_number_total             4821
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_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    SIR-97
_refine_diff_density_max         0.6458
_refine_diff_density_min         -0.4610
_refine_diff_density_rms         0.0834
_refine_ls_d_res_high            0.8331
_refine_ls_d_res_low             11.9680
_refine_ls_goodness_of_fit_ref   1.0460
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    57
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4821
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.0460
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+4.8888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0916
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O16(H16a,H16b)
2.b Rotating group:
 O3(H3a,H3b), O6(H6a,H6b)
2.c Secondary CH2 refined with riding coordinates:
 N2(H2a,H2b), N4(H4a,H4b), C1(H1a,H1b), C2(H2c,H2d), C3(H3c,H3d), C4(H4c,H4d),
 C5(H5a,H5b), C6(H6c,H6d), C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C10(H10a,
 H10b), C11(H11a,H11b), C12(H12a,H12b), C13(H13a,H13b), C14(H14a,H14b)
;
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
Co1 Co -0.02482(2) 0.30928(2) 0.353725(16) 0.03334(12) Uani 1.000000 .
Co2 Co 0.07404(2) 0.16364(2) 0.405057(16) 0.03254(12) Uani 1.000000 .
O1 O -0.02868(12) 0.23912(12) 0.41943(8) 0.0342(4) Uani 1.000000 .
O2 O 0.07298(13) 0.38134(14) 0.37884(10) 0.0439(5) Uani 1.000000 .
O3 O -0.01903(14) 0.37213(15) 0.28298(9) 0.0495(6) Uani 1.000000 .
H3a H -0.0187(19) 0.33356(17) 0.25643(10) 0.0743(8) Uiso 1.000000 GR
H3b H 0.0281(10) 0.4032(16) 0.2821(5) 0.0743(8) Uiso 1.000000 GR
O13 O 0.1508(3) 0.4586(2) 0.27102(14) 0.1145(13) Uani 1.000000 .
O4 O 0.05203(12) 0.21032(13) 0.33332(8) 0.0356(4) Uani 1.000000 .
O5 O 0.15056(12) 0.26196(14) 0.42632(9) 0.0414(5) Uani 1.000000 .
O14 O 0.18925(19) 0.55456(18) 0.20892(13) 0.0788(8) Uani 1.000000 .
O6 O 0.08249(14) 0.11976(15) 0.48153(9) 0.0479(5) Uani 1.000000 .
H6a H 0.0991(18) 0.1629(5) 0.5028(2) 0.0718(8) Uiso 1.000000 GR
H6b H 0.1197(14) 0.0765(13) 0.4829(2) 0.0718(8) Uiso 1.000000 GR
O15 O 0.0549(2) 0.5403(3) 0.23064(14) 0.1032(11) Uani 1.000000 .
N1 N -0.09839(15) 0.40065(16) 0.39053(11) 0.0408(6) Uani 1.000000 .
N2 N -0.12227(15) 0.23695(16) 0.32612(11) 0.0407(6) Uani 1.000000 .
H2a H -0.10134(15) 0.20073(16) 0.29883(11) 0.0489(7) Uiso 1.000000 R
H2b H -0.13967(15) 0.20013(16) 0.35412(11) 0.0489(7) Uiso 1.000000 R
N7 N 0.1338(2) 0.5169(2) 0.23676(12) 0.0573(7) Uani 1.000000 .
N3 N 0.17910(15) 0.10573(16) 0.37446(10) 0.0404(6) Uani 1.000000 .
N4 N -0.00583(15) 0.06470(16) 0.38839(11) 0.0398(6) Uani 1.000000 .
H4a H -0.05349(15) 0.07179(16) 0.41023(11) 0.0477(7) Uiso 1.000000 R
H4b H -0.02376(15) 0.07171(16) 0.35282(11) 0.0477(7) Uiso 1.000000 R
C1 C -0.0457(2) 0.2959(2) 0.46639(13) 0.0454(8) Uani 1.000000 .
H1a H -0.0658(2) 0.2596(2) 0.49780(13) 0.0545(9) Uiso 1.000000 R
H1b H 0.0071(2) 0.3284(2) 0.47735(13) 0.0545(9) Uiso 1.000000 R
C2 C -0.1168(2) 0.3627(2) 0.44809(13) 0.0492(8) Uani 1.000000 .
H2c H -0.1200(2) 0.4126(2) 0.47469(13) 0.0590(10) Uiso 1.000000 R
H2d H -0.1732(2) 0.3319(2) 0.44790(13) 0.0590(10) Uiso 1.000000 R
C3 C -0.0430(2) 0.4859(2) 0.39262(17) 0.0553(9) Uani 1.000000 .
H3c H -0.0434(2) 0.5155(2) 0.35635(17) 0.0663(11) Uiso 1.000000 R
H3d H -0.0675(2) 0.5281(2) 0.41971(17) 0.0663(11) Uiso 1.000000 R
C4 C 0.0500(2) 0.4623(2) 0.40865(17) 0.0568(10) Uani 1.000000 .
H4c H 0.0541(2) 0.4520(2) 0.44859(17) 0.0682(11) Uiso 1.000000 R
H4d H 0.0894(2) 0.5118(2) 0.39873(17) 0.0682(11) Uiso 1.000000 R
C5 C -0.1826(2) 0.4262(2) 0.36153(15) 0.0507(8) Uani 1.000000 .
H5a H -0.2149(2) 0.4680(2) 0.38534(15) 0.0608(10) Uiso 1.000000 R
H5b H -0.1682(2) 0.4586(2) 0.32739(15) 0.0608(10) Uiso 1.000000 R
C6 C -0.2419(2) 0.3467(2) 0.34704(15) 0.0516(8) Uani 1.000000 .
H6c H -0.2543(2) 0.3123(2) 0.38075(15) 0.0619(10) Uiso 1.000000 R
H6d H -0.2972(2) 0.3701(2) 0.33285(15) 0.0619(10) Uiso 1.000000 R
C7 C -0.2020(2) 0.2833(2) 0.30397(15) 0.0515(8) Uani 1.000000 .
H7a H -0.1865(2) 0.3180(2) 0.27090(15) 0.0618(10) Uiso 1.000000 R
H7b H -0.2451(2) 0.2377(2) 0.29323(15) 0.0618(10) Uiso 1.000000 R
C8 C 0.2543(2) 0.1455(2) 0.40697(15) 0.0509(8) Uani 1.000000 .
H8a H 0.2577(2) 0.1167(2) 0.44339(15) 0.0611(10) Uiso 1.000000 R
H8b H 0.3090(2) 0.1342(2) 0.38742(15) 0.0611(10) Uiso 1.000000 R
C9 C 0.2408(2) 0.2470(2) 0.41387(16) 0.0528(9) Uani 1.000000 .
H9a H 0.2567(2) 0.2786(2) 0.37975(16) 0.0634(10) Uiso 1.000000 R
H9b H 0.2773(2) 0.2699(2) 0.44397(16) 0.0634(10) Uiso 1.000000 R
C10 C 0.1836(2) 0.1329(2) 0.31347(14) 0.0539(9) Uani 1.000000 .
H10a H 0.2445(2) 0.1419(2) 0.30286(14) 0.0647(10) Uiso 1.000000 R
H10b H 0.1598(2) 0.0840(2) 0.29068(14) 0.0647(10) Uiso 1.000000 R
C11 C 0.1324(2) 0.2199(2) 0.30247(14) 0.0471(8) Uani 1.000000 .
H11a H 0.1204(2) 0.2268(2) 0.26289(14) 0.0565(9) Uiso 1.000000 R
H11b H 0.1651(2) 0.2728(2) 0.31526(14) 0.0565(9) Uiso 1.000000 R
C12 C 0.1865(2) 0.0029(2) 0.37862(15) 0.0480(8) Uani 1.000000 .
H12a H 0.2362(2) -0.0170(2) 0.35641(15) 0.0576(9) Uiso 1.000000 R
H12b H 0.1983(2) -0.0133(2) 0.41718(15) 0.0576(9) Uiso 1.000000 R
C13 C 0.1052(2) -0.0484(2) 0.35929(16) 0.0560(9) Uani 1.000000 .
H13a H 0.0924(2) -0.0312(2) 0.32102(16) 0.0671(11) Uiso 1.000000 R
H13b H 0.1177(2) -0.1133(2) 0.35965(16) 0.0671(11) Uiso 1.000000 R
C14 C 0.0245(2) -0.0307(2) 0.39480(16) 0.0510(8) Uani 1.000000 .
H14a H 0.0384(2) -0.0423(2) 0.43372(16) 0.0613(10) Uiso 1.000000 R
H14b H -0.0221(2) -0.0721(2) 0.38379(16) 0.0613(10) Uiso 1.000000 R
O8 O -0.14544(19) 0.0410(2) 0.47347(13) 0.0859(9) Uani 1.000000 .
O9 O -0.28177(18) 0.0553(2) 0.49462(12) 0.0796(8) Uani 1.000000 .
O7 O -0.22257(19) 0.1444(2) 0.43533(14) 0.0841(9) Uani 1.000000 .
N5 N -0.21754(18) 0.08028(18) 0.46820(12) 0.0475(6) Uani 1.000000 .
O10 O 0.4655(2) 0.1965(2) 0.38017(14) 0.0888(9) Uani 1.000000 .
O12 O 0.5347(3) 0.2727(3) 0.31955(17) 0.1156(14) Uani 1.000000 .
O11 O 0.4081(3) 0.2274(3) 0.30159(14) 0.1159(14) Uani 1.000000 .
N6 N 0.4703(2) 0.2299(2) 0.33357(14) 0.0559(7) Uani 1.000000 .
O16 O 0.11926(18) 0.2451(2) 0.55585(11) 0.0692(7) Uani 1.000000 .
H16a H 0.085(2) 0.263(3) 0.5820(14) 0.1038(11) Uiso 1.000000 G
H16b H 0.158(2) 0.285(2) 0.5499(18) 0.1038(11) Uiso 1.000000 G
H2 H 0.116(3) 0.328(4) 0.402(2) 0.117(17) Uiso 1.000000 .


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 Co2 2.8852(5) . ?
Co1 O1 1.8796(19) . ?
Co1 O2 1.921(2) . ?
Co1 O3 1.930(2) . ?
Co1 O4 1.9256(19) . ?
Co1 N1 1.955(2) . ?
Co1 N2 1.939(2) . ?
Co2 O1 1.9453(18) . ?
Co2 O4 1.8784(19) . ?
Co2 O5 1.9208(19) . ?
Co2 O6 1.944(2) . ?
Co2 N3 1.953(2) . ?
Co2 N4 1.933(2) . ?
O1 C1 1.422(3) . ?
O2 C4 1.428(4) . ?
O13 N7 1.213(4) . ?
O4 C11 1.435(3) . ?
O5 C9 1.422(4) . ?
O14 N7 1.209(4) . ?
O15 N7 1.256(4) . ?
N1 C2 1.512(4) . ?
N1 C3 1.507(4) . ?
N1 C5 1.505(4) . ?
N2 C7 1.488(4) . ?
N3 C8 1.501(4) . ?
N3 C10 1.515(4) . ?
N3 C12 1.514(4) . ?
N4 C14 1.480(4) . ?
C1 C2 1.524(4) . ?
C3 C4 1.507(5) . ?
C5 C6 1.514(5) . ?
C6 C7 1.515(5) . ?
C8 C9 1.509(5) . ?
C10 C11 1.517(4) . ?
C12 C13 1.520(5) . ?
C13 C14 1.515(5) . ?
O8 N5 1.246(4) . ?
O9 N5 1.220(4) . ?
O7 N5 1.228(4) . ?
O10 N6 1.221(4) . ?
O12 N6 1.211(4) . ?
O11 N6 1.217(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 Co2 41.90(5) . . ?
O2 Co1 Co2 82.48(6) . . ?
O2 Co1 O1 93.60(9) . . ?
O3 Co1 Co2 134.65(7) . . ?
O3 Co1 O1 175.30(9) . . ?
O3 Co1 O2 88.68(10) . . ?
O4 Co1 Co2 40.06(6) . . ?
O4 Co1 O1 79.60(8) . . ?
O4 Co1 O2 91.29(9) . . ?
O4 Co1 O3 96.25(9) . . ?
N1 Co1 Co2 127.81(8) . . ?
N1 Co1 O1 88.82(9) . . ?
N1 Co1 O2 85.78(10) . . ?
N1 Co1 O3 95.45(10) . . ?
N1 Co1 O4 167.87(10) . . ?
N2 Co1 Co2 98.04(7) . . ?
N2 Co1 O1 87.85(10) . . ?
N2 Co1 O2 178.30(11) . . ?
N2 Co1 O3 89.81(10) . . ?
N2 Co1 O4 88.09(9) . . ?
N2 Co1 N1 95.15(10) . . ?
O1 Co2 Co1 40.18(6) . . ?
O4 Co2 Co1 41.29(6) . . ?
O4 Co2 O1 79.13(8) . . ?
O5 Co2 Co1 82.79(6) . . ?
O5 Co2 O1 90.81(8) . . ?
O5 Co2 O4 94.44(9) . . ?
O6 Co2 Co1 132.83(7) . . ?
O6 Co2 O1 94.28(9) . . ?
O6 Co2 O4 173.11(9) . . ?
O6 Co2 O5 87.61(9) . . ?
N3 Co2 Co1 126.05(7) . . ?
N3 Co2 O1 166.23(9) . . ?
N3 Co2 O4 87.78(9) . . ?
N3 Co2 O5 85.92(9) . . ?
N3 Co2 O6 98.94(10) . . ?
N4 Co2 Co1 97.97(7) . . ?
N4 Co2 O1 87.56(9) . . ?
N4 Co2 O4 88.40(10) . . ?
N4 Co2 O5 176.40(10) . . ?
N4 Co2 O6 89.31(10) . . ?
N4 Co2 N3 96.41(10) . . ?
Co2 O1 Co1 97.92(8) . . ?
C1 O1 Co1 110.34(17) . . ?
C1 O1 Co2 128.20(17) . . ?
C4 O2 Co1 115.04(18) . . ?
Co2 O4 Co1 98.65(9) . . ?
C11 O4 Co1 125.04(18) . . ?
C11 O4 Co2 110.73(17) . . ?
C9 O5 Co2 114.46(18) . . ?
C2 N1 Co1 105.38(17) . . ?
C3 N1 Co1 105.21(18) . . ?
C3 N1 C2 112.2(3) . . ?
C5 N1 Co1 116.8(2) . . ?
C5 N1 C2 110.7(2) . . ?
C5 N1 C3 106.5(2) . . ?
C7 N2 Co1 119.73(19) . . ?
O14 N7 O13 123.0(4) . . ?
O15 N7 O13 118.4(4) . . ?
O15 N7 O14 118.6(3) . . ?
C8 N3 Co2 105.11(18) . . ?
C10 N3 Co2 106.50(17) . . ?
C10 N3 C8 111.3(3) . . ?
C12 N3 Co2 117.92(19) . . ?
C12 N3 C8 107.2(2) . . ?
C12 N3 C10 108.8(2) . . ?
C14 N4 Co2 119.35(19) . . ?
C2 C1 O1 106.1(2) . . ?
C1 C2 N1 111.5(2) . . ?
C4 C3 N1 110.1(3) . . ?
C3 C4 O2 107.1(3) . . ?
C6 C5 N1 114.9(3) . . ?
C7 C6 C5 112.9(3) . . ?
C6 C7 N2 111.3(3) . . ?
C9 C8 N3 109.6(3) . . ?
C8 C9 O5 107.8(3) . . ?
C11 C10 N3 111.4(2) . . ?
C10 C11 O4 105.4(2) . . ?
C13 C12 N3 114.3(3) . . ?
C14 C13 C12 113.8(3) . . ?
C13 C14 N4 110.9(3) . . ?
O9 N5 O8 121.0(3) . . ?
O7 N5 O8 118.3(3) . . ?
O7 N5 O9 120.8(3) . . ?
O12 N6 O10 120.6(4) . . ?
O11 N6 O10 121.0(4) . . ?
O11 N6 O12 118.1(4) . . ?
O5 H2 O2 170(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 1465343'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;
_audit_creation_date             2017-01-05
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r3563)
;
_chemical_formula_moiety         'C16 H33 Co2 N6 O4 S2, 1.5(H2 O), N O3'
_chemical_formula_sum            'C16 H36 Co2 N7 O8.5 S2'
_chemical_formula_weight         644.50
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'
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'
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'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'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                   8.7950(8)
_cell_length_b                   12.132(2)
_cell_length_c                   14.2294(15)
_cell_angle_alpha                103.245(11)
_cell_angle_beta                 96.276(8)
_cell_angle_gamma                111.032(12)
_cell_volume                     1348.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.29
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.5872
_exptl_crystal_description       Block
_exptl_crystal_F_000             672.1783
_exptl_transmission_factor_min   0.703
_exptl_transmission_factor_max   0.806
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_diffrn_ambient_temperature      296(2)
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10262
_diffrn_reflns_theta_full        24.9997
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.90
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.9975
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3386
_reflns_number_total             4753
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_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    SIR-97
_refine_diff_density_max         1.1323
_refine_diff_density_min         -0.7555
_refine_diff_density_rms         0.1394
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             7.0168
_refine_ls_goodness_of_fit_ref   1.0777
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4753
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.0777
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0808P)²+0.6417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1750
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
3. Rigid body (RIGU) restrains
 N7, O5, O6, O7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O1W(0.5) H1Wa(0.5) H1Wb(0.5)
5.a Riding coordinates:
 O1W(H1Wa,H1Wb), O2W(H2Wa,H2Wb)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), C2(H2a,H2b), C14(H14a,H14b), C7(H7a,H7b), C4(H4c,H4d), C5(H5a,
 H5b), C11(H11a,H11b), C3(H3a,H3b), C13(H13a,H13b), C12(H12a,H12b), C15(H15a,
 H15b), C9(H9a,H9b), C6(H6a,H6b), C10(H10a,H10b), C1(H1c,H1d), N4(H4a,H4b)
;
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
Co1 Co 0.68879(9) 0.48198(6) 0.26048(5) 0.0339(2) Uani 1.000000 . .
Co2 Co 0.58806(9) 0.24338(7) 0.29937(5) 0.0353(2) Uani 1.000000 . .
S1 S 0.4184(3) 0.7416(2) 0.2243(2) 0.0959(8) Uani 1.000000 . .
S2 S 0.8765(2) 0.02328(17) 0.40878(14) 0.0632(5) Uani 1.000000 . .
O4 O 0.4893(4) 0.3429(3) 0.2561(2) 0.0348(8) Uani 1.000000 . .
O2 O 0.7750(4) 0.3611(3) 0.2662(2) 0.0353(8) Uani 1.000000 . .
O1 O 0.7206(5) 0.5401(3) 0.4030(2) 0.0431(9) Uani 1.000000 . .
O3 O 0.6534(5) 0.3440(4) 0.4370(3) 0.0444(10) Uani 1.000000 . .
N3 N 0.5846(6) 0.5909(5) 0.2469(4) 0.0498(13) Uani 1.000000 . .
N5 N 0.3756(5) 0.1547(4) 0.3314(3) 0.0415(11) Uani 1.000000 . .
N4 N 0.5298(6) 0.1441(4) 0.1629(3) 0.0402(11) Uani 1.000000 . .
N6 N 0.6980(6) 0.1466(5) 0.3352(4) 0.0496(12) Uani 1.000000 . .
N2 N 0.9177(6) 0.6010(4) 0.2790(3) 0.0430(11) Uani 1.000000 . .
C8 C 0.5154(7) 0.6540(5) 0.2389(4) 0.0443(14) Uani 1.000000 . .
C16 C 0.7722(7) 0.0944(5) 0.3660(4) 0.0435(13) Uani 1.000000 . .
N1 N 0.6532(6) 0.4210(4) 0.1175(3) 0.0431(11) Uani 1.000000 . .
H1a H 0.6991(6) 0.3653(4) 0.1041(3) 0.0517(14) Uiso 1.000000 R .
H1b H 0.5427(6) 0.3802(4) 0.0937(3) 0.0517(14) Uiso 1.000000 R .
C2 C 0.9025(8) 0.5819(6) 0.0943(4) 0.0581(17) Uani 1.000000 . .
H2a H 0.9419(8) 0.6317(6) 0.0506(4) 0.070(2) Uiso 1.000000 R .
H2b H 0.9555(8) 0.5237(6) 0.0888(4) 0.070(2) Uiso 1.000000 R .
C14 C 0.2611(7) 0.2153(6) 0.3033(5) 0.0477(14) Uani 1.000000 . .
H14a H 0.1937(7) 0.1685(6) 0.2377(5) 0.0572(17) Uiso 1.000000 R .
H14b H 0.1866(7) 0.2135(6) 0.3489(5) 0.0572(17) Uiso 1.000000 R .
C7 C 0.9422(7) 0.4183(6) 0.3213(4) 0.0489(15) Uani 1.000000 . .
H7a H 0.9447(7) 0.4438(6) 0.3914(4) 0.0587(18) Uiso 1.000000 R .
H7b H 0.9975(7) 0.3617(6) 0.3095(4) 0.0587(18) Uiso 1.000000 R .
C4 C 0.9480(8) 0.6990(6) 0.3722(4) 0.0581(17) Uani 1.000000 . .
H4c H 1.0665(8) 0.7486(6) 0.3952(4) 0.070(2) Uiso 1.000000 R .
H4d H 0.8930(8) 0.7526(6) 0.3606(4) 0.070(2) Uiso 1.000000 R .
C5 C 0.8804(8) 0.6390(6) 0.4490(4) 0.0591(17) Uani 1.000000 . .
H5a H 0.8688(8) 0.6991(6) 0.5027(4) 0.071(2) Uiso 1.000000 R .
H5b H 0.9564(8) 0.6069(6) 0.4757(4) 0.071(2) Uiso 1.000000 R .
C11 C 0.2921(8) 0.0179(6) 0.2834(5) 0.0556(16) Uani 1.000000 . .
H11a H 0.3563(8) -0.0213(6) 0.3119(5) 0.0667(19) Uiso 1.000000 R .
H11b H 0.1827(8) -0.0121(6) 0.2991(5) 0.0667(19) Uiso 1.000000 R .
C3 C 0.9562(7) 0.6654(5) 0.1996(4) 0.0511(15) Uani 1.000000 . .
H3a H 0.9025(7) 0.7231(5) 0.2046(4) 0.0613(18) Uiso 1.000000 R .
H3b H 1.0754(7) 0.7129(5) 0.2131(4) 0.0613(18) Uiso 1.000000 R .
C13 C 0.5284(8) 0.3058(6) 0.4926(4) 0.0558(17) Uani 1.000000 . .
H13a H 0.5801(8) 0.3132(6) 0.5588(4) 0.067(2) Uiso 1.000000 R .
H13b H 0.4661(8) 0.3578(6) 0.4975(4) 0.067(2) Uiso 1.000000 R .
C12 C 0.4145(8) 0.1751(6) 0.4417(4) 0.0555(16) Uani 1.000000 . .
H12a H 0.3120(8) 0.1554(6) 0.4660(4) 0.0666(19) Uiso 1.000000 R .
H12b H 0.4666(8) 0.1209(6) 0.4560(4) 0.0666(19) Uiso 1.000000 R .
C15 C 0.3563(7) 0.3476(5) 0.3048(4) 0.0419(13) Uani 1.000000 . .
H15a H 0.3996(7) 0.4012(5) 0.3720(4) 0.0502(16) Uiso 1.000000 R .
H15b H 0.2855(7) 0.3772(5) 0.2696(4) 0.0502(16) Uiso 1.000000 R .
C9 C 0.4346(8) 0.0078(5) 0.1387(5) 0.0524(15) Uani 1.000000 . .
H9a H 0.4135(8) -0.0291(5) 0.0680(5) 0.0628(18) Uiso 1.000000 R .
H9b H 0.5007(8) -0.0274(5) 0.1709(5) 0.0628(18) Uiso 1.000000 R .
C6 C 1.0276(7) 0.5298(6) 0.2858(5) 0.0497(15) Uani 1.000000 . .
H6a H 1.0510(7) 0.5027(6) 0.2215(5) 0.0596(18) Uiso 1.000000 R .
H6b H 1.1326(7) 0.5832(6) 0.3314(5) 0.0596(18) Uiso 1.000000 R .
C10 C 0.2721(8) -0.0217(6) 0.1716(5) 0.0606(17) Uani 1.000000 . .
H10a H 0.2072(8) -0.1100(6) 0.1467(5) 0.073(2) Uiso 1.000000 R .
H10b H 0.2102(8) 0.0188(6) 0.1429(5) 0.073(2) Uiso 1.000000 R .
C1 C 0.7179(8) 0.5115(6) 0.0604(4) 0.0558(16) Uani 1.000000 . .
H1c H 0.6919(8) 0.4677(6) -0.0093(4) 0.067(2) Uiso 1.000000 R .
H1d H 0.6632(8) 0.5686(6) 0.0690(4) 0.067(2) Uiso 1.000000 R .
O1W O 0.1676(11) 0.0889(8) -0.1563(6) 0.061(2) Uani 0.500000 . .
H1Wa H 0.1418(11) 0.0143(8) -0.1565(6) 0.092(4) Uiso 0.500000 R .
H1Wb H 0.1294(11) 0.0912(8) -0.2130(6) 0.092(4) Uiso 0.500000 R .
O2W O 0.3181(6) 0.2272(5) 0.0321(4) 0.0886(17) Uani 1.000000 . .
H2Wa H 0.2528(6) 0.2638(5) 0.0430(4) 0.133(2) Uiso 1.000000 R .
H2Wb H 0.3149(6) 0.2058(5) -0.0296(4) 0.133(2) Uiso 1.000000 R .
N7 N 0.9256(9) 0.2282(7) 0.0910(4) 0.0660(16) Uani 1.000000 . U
O5 O 0.8210(7) 0.2502(6) 0.0473(4) 0.0916(18) Uani 1.000000 . U
O6 O 0.8751(14) 0.1405(9) 0.1235(7) 0.184(4) Uani 1.000000 . U
O7 O 1.0698(8) 0.2974(9) 0.1044(5) 0.140(3) Uani 1.000000 . U
H3 H 0.658(7) 0.412(5) 0.435(4) 0.042(18) Uiso 1.000000 . .
H4a H 0.4699(6) 0.1734(4) 0.1279(3) 0.0483(13) Uiso 1.000000 R .
H4b H 0.6249(6) 0.1567(4) 0.1409(3) 0.0483(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
Co1 Co2 2.9105(11) . ?
Co1 O4 1.932(4) . ?
Co1 O2 1.891(3) . ?
Co1 O1 1.941(3) . ?
Co1 N3 1.889(4) . ?
Co1 N2 1.957(5) . ?
Co1 N1 1.946(4) . ?
Co2 O4 1.889(3) . ?
Co2 O2 1.938(3) . ?
Co2 O3 1.952(4) . ?
Co2 N5 1.956(5) . ?
Co2 N4 1.937(4) . ?
Co2 N6 1.886(5) . ?
S1 C8 1.617(6) . ?
S2 C16 1.626(6) . ?
O4 C15 1.435(6) . ?
O2 C7 1.423(6) . ?
O1 C5 1.439(7) . ?
O3 C13 1.428(7) . ?
O3 H3 0.81(6) . ?
N3 C8 1.152(7) . ?
N5 C14 1.514(7) . ?
N5 C11 1.502(7) . ?
N5 C12 1.512(7) . ?
N4 C9 1.496(7) . ?
N4 H4a 0.9000 . ?
N4 H4b 0.9000 . ?
N6 C16 1.175(7) . ?
N2 C4 1.490(7) . ?
N2 C3 1.515(7) . ?
N2 C6 1.519(7) . ?
N1 H1a 0.9000 . ?
N1 H1b 0.9000 . ?
N1 C1 1.501(7) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C2 C3 1.517(8) . ?
C2 C1 1.498(9) . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C14 C15 1.515(8) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C7 C6 1.521(8) . ?
C4 H4c 0.9700 . ?
C4 H4d 0.9700 . ?
C4 C5 1.507(9) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C11 C10 1.523(8) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C13 C12 1.489(9) . ?
C12 H12a 0.9700 . ?
C12 H12b 0.9700 . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C10 1.498(8) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C1 H1c 0.9700 . ?
C1 H1d 0.9700 . ?
O1W H1Wa 0.8499 . ?
O1W H1Wb 0.8499 . ?
O2W H2Wa 0.8499 . ?
O2W H2Wb 0.8502 . ?
N7 O5 1.197(7) . ?
N7 O6 1.214(9) . ?
N7 O7 1.208(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co1 Co2 39.83(9) . . ?
O2 Co1 Co2 41.13(10) . . ?
O2 Co1 O4 78.84(14) . . ?
O1 Co1 Co2 82.04(12) . . ?
O1 Co1 O4 90.13(15) . . ?
O1 Co1 O2 93.18(15) . . ?
N3 Co1 Co2 135.34(16) . . ?
N3 Co1 O4 96.80(18) . . ?
N3 Co1 O2 174.69(19) . . ?
N3 Co1 O1 89.85(19) . . ?
N2 Co1 Co2 126.29(13) . . ?
N2 Co1 O4 166.08(16) . . ?
N2 Co1 O2 88.17(17) . . ?
N2 Co1 O1 85.57(17) . . ?
N2 Co1 N3 96.4(2) . . ?
N1 Co1 Co2 97.09(14) . . ?
N1 Co1 O4 88.79(17) . . ?
N1 Co1 O2 86.57(17) . . ?
N1 Co1 O1 178.92(18) . . ?
N1 Co1 N3 90.3(2) . . ?
N1 Co1 N2 95.46(19) . . ?
O4 Co2 Co1 40.94(10) . . ?
O2 Co2 Co1 39.92(9) . . ?
O2 Co2 O4 78.73(14) . . ?
O3 Co2 Co1 83.18(13) . . ?
O3 Co2 O4 93.79(16) . . ?
O3 Co2 O2 91.24(16) . . ?
N5 Co2 Co1 125.87(13) . . ?
N5 Co2 O4 87.56(16) . . ?
N5 Co2 O2 165.79(16) . . ?
N5 Co2 O3 85.89(18) . . ?
N4 Co2 Co1 96.72(13) . . ?
N4 Co2 O4 87.18(16) . . ?
N4 Co2 O2 87.66(17) . . ?
N4 Co2 O3 178.37(18) . . ?
N4 Co2 N5 95.47(19) . . ?
N6 Co2 Co1 135.80(16) . . ?
N6 Co2 O4 175.37(18) . . ?
N6 Co2 O2 97.32(18) . . ?
N6 Co2 O3 88.68(19) . . ?
N6 Co2 N5 96.53(19) . . ?
N6 Co2 N4 90.3(2) . . ?
Co2 O4 Co1 99.23(15) . . ?
C15 O4 Co1 126.1(3) . . ?
C15 O4 Co2 111.4(3) . . ?
Co2 O2 Co1 98.95(15) . . ?
C7 O2 Co1 109.9(3) . . ?
C7 O2 Co2 126.3(3) . . ?
C5 O1 Co1 113.1(3) . . ?
C13 O3 Co2 113.3(4) . . ?
H3 O3 Co2 105(4) . . ?
H3 O3 C13 104(4) . . ?
C8 N3 Co1 177.3(5) . . ?
C14 N5 Co2 105.8(3) . . ?
C11 N5 Co2 117.4(4) . . ?
C11 N5 C14 109.5(4) . . ?
C12 N5 Co2 105.1(3) . . ?
C12 N5 C14 111.7(4) . . ?
C12 N5 C11 107.4(5) . . ?
C9 N4 Co2 118.8(3) . . ?
H4a N4 Co2 107.61(13) . . ?
H4a N4 C9 107.6(3) . . ?
H4b N4 Co2 107.61(14) . . ?
H4b N4 C9 107.6(3) . . ?
H4b N4 H4a 107.0 . . ?
C16 N6 Co2 173.7(5) . . ?
C4 N2 Co1 105.8(3) . . ?
C3 N2 Co1 116.8(3) . . ?
C3 N2 C4 106.6(5) . . ?
C6 N2 Co1 105.9(3) . . ?
C6 N2 C4 112.8(4) . . ?
C6 N2 C3 109.0(4) . . ?
N3 C8 S1 178.3(6) . . ?
N6 C16 S2 179.5(5) . . ?
H1a N1 Co1 107.60(13) . . ?
H1b N1 Co1 107.60(14) . . ?
H1b N1 H1a 107.0 . . ?
C1 N1 Co1 118.9(4) . . ?
C1 N1 H1a 107.6(3) . . ?
C1 N1 H1b 107.6(3) . . ?
H2b C2 H2a 107.7 . . ?
C3 C2 H2a 108.8(3) . . ?
C3 C2 H2b 108.8(3) . . ?
C1 C2 H2a 108.8(3) . . ?
C1 C2 H2b 108.8(4) . . ?
C1 C2 C3 114.0(5) . . ?
H14a C14 N5 109.1(3) . . ?
H14b C14 N5 109.1(3) . . ?
H14b C14 H14a 107.9 . . ?
C15 C14 N5 112.3(4) . . ?
C15 C14 H14a 109.1(3) . . ?
C15 C14 H14b 109.1(3) . . ?
H7a C7 O2 110.5(3) . . ?
H7b C7 O2 110.5(3) . . ?
H7b C7 H7a 108.7 . . ?
C6 C7 O2 106.2(4) . . ?
C6 C7 H7a 110.5(3) . . ?
C6 C7 H7b 110.5(3) . . ?
H4c C4 N2 109.9(3) . . ?
H4d C4 N2 109.9(3) . . ?
H4d C4 H4c 108.3 . . ?
C5 C4 N2 108.9(5) . . ?
C5 C4 H4c 109.9(3) . . ?
C5 C4 H4d 109.9(4) . . ?
C4 C5 O1 108.5(5) . . ?
H5a C5 O1 110.0(3) . . ?
H5a C5 C4 110.0(4) . . ?
H5b C5 O1 110.0(3) . . ?
H5b C5 C4 110.0(4) . . ?
H5b C5 H5a 108.4 . . ?
H11a C11 N5 108.6(3) . . ?
H11b C11 N5 108.6(3) . . ?
H11b C11 H11a 107.5 . . ?
C10 C11 N5 114.9(5) . . ?
C10 C11 H11a 108.6(3) . . ?
C10 C11 H11b 108.6(3) . . ?
C2 C3 N2 115.8(5) . . ?
H3a C3 N2 108.3(3) . . ?
H3a C3 C2 108.3(3) . . ?
H3b C3 N2 108.3(3) . . ?
H3b C3 C2 108.3(3) . . ?
H3b C3 H3a 107.4 . . ?
H13a C13 O3 109.9(3) . . ?
H13b C13 O3 109.9(3) . . ?
H13b C13 H13a 108.3 . . ?
C12 C13 O3 108.7(5) . . ?
C12 C13 H13a 109.9(3) . . ?
C12 C13 H13b 109.9(4) . . ?
C13 C12 N5 110.2(5) . . ?
H12a C12 N5 109.6(3) . . ?
H12a C12 C13 109.6(3) . . ?
H12b C12 N5 109.6(3) . . ?
H12b C12 C13 109.6(4) . . ?
H12b C12 H12a 108.1 . . ?
C14 C15 O4 104.1(4) . . ?
H15a C15 O4 110.9(3) . . ?
H15a C15 C14 110.9(3) . . ?
H15b C15 O4 110.9(3) . . ?
H15b C15 C14 110.9(3) . . ?
H15b C15 H15a 108.9 . . ?
H9a C9 N4 109.4(3) . . ?
H9b C9 N4 109.4(3) . . ?
H9b C9 H9a 108.0 . . ?
C10 C9 N4 111.2(5) . . ?
C10 C9 H9a 109.4(3) . . ?
C10 C9 H9b 109.4(4) . . ?
C7 C6 N2 110.6(4) . . ?
H6a C6 N2 109.5(3) . . ?
H6a C6 C7 109.5(3) . . ?
H6b C6 N2 109.5(3) . . ?
H6b C6 C7 109.5(3) . . ?
H6b C6 H6a 108.1 . . ?
C9 C10 C11 113.5(5) . . ?
H10a C10 C11 108.9(3) . . ?
H10a C10 C9 108.9(3) . . ?
H10b C10 C11 108.9(3) . . ?
H10b C10 C9 108.9(4) . . ?
H10b C10 H10a 107.7 . . ?
C2 C1 N1 111.0(5) . . ?
H1c C1 N1 109.4(3) . . ?
H1c C1 C2 109.4(3) . . ?
H1d C1 N1 109.4(3) . . ?
H1d C1 C2 109.4(4) . . ?
H1d C1 H1c 108.0 . . ?
H1Wb O1W H1Wa 109.5 . . ?
H2Wb O2W H2Wa 109.5 . . ?
O6 N7 O5 115.9(8) . . ?
O7 N7 O5 118.6(8) . . ?
O7 N7 O6 125.3(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
