# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_Compound6
_database_code_depnum_ccdc_archive 'CCDC 986523'
_audit_update_record             
;
2015-11-19 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
_audit_creation_date             2015-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C68 H44 Co2 N4 O6'
_chemical_formula_sum            'C68 H44 Co2 N4 O6'
_chemical_formula_weight         1130.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_cell_length_a                   11.840(3)
_cell_length_b                   12.679(3)
_cell_length_c                   37.680(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.358(4)
_cell_angle_gamma                90.00
_cell_volume                     5632(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5488
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.29
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.863424
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0403 before and 0.0312 after correction.
The Ratio of minimum to maximum transmission is 0.8634.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tiny plate'
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            58626
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.70
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                5150
_reflns_number_total             11149
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      0.861
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0876P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1555
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C28(H28), C29(H29), C33(H33), C34(H34), C36(H36), C39(H39), C40(H40),
 C41(H41), C42(H42), C44(H44), C45(H45), C47(H47), C50(H50), C51(H51), C52(H52),
  C53(H53), C55(H55), C56(H56), C58(H58), C61(H61), C62(H62), C63(H63),
 C64(H64), C66(H66), C67(H67), C69(H69), C70(H70)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C1 C 0.2686(3) 1.0043(3) 0.27300(9) 0.0656(10) Uani 1 d . . .
C2 C 0.2571(3) 1.0046(3) 0.30926(9) 0.0737(11) Uani 1 d . . .
H2 H 0.2624 1.0677 0.3219 0.088 Uiso 1 calc . . R
C3 C 0.2381(3) 0.9120(4) 0.32652(9) 0.0760(11) Uani 1 d . . .
H3 H 0.2322 0.9127 0.3510 0.091 Uiso 1 calc . . R
C4 C 0.2278(3) 0.8188(3) 0.30833(10) 0.0701(10) Uani 1 d . . .
C5 C 0.2379(3) 0.8181(3) 0.27254(11) 0.0804(11) Uani 1 d . . .
H5 H 0.2321 0.7547 0.2601 0.096 Uiso 1 calc . . R
C6 C 0.2565(3) 0.9097(4) 0.25478(10) 0.0771(11) Uani 1 d . . .
H6 H 0.2611 0.9083 0.2303 0.092 Uiso 1 calc . . R
C7 C 0.1427(4) 0.7271(3) 0.35310(10) 0.0692(10) Uani 1 d . . .
C8 C 0.0337(4) 0.7659(3) 0.34844(9) 0.0689(10) Uani 1 d . . .
H8 H 0.0056 0.7928 0.3264 0.083 Uiso 1 calc . . R
C9 C -0.0337(3) 0.7649(3) 0.37625(10) 0.0687(10) Uani 1 d . . .
H9 H -0.1067 0.7927 0.3733 0.082 Uiso 1 calc . . R
C10 C 0.0076(4) 0.7225(3) 0.40850(9) 0.0659(10) Uani 1 d . . .
C11 C 0.1178(4) 0.6858(3) 0.41326(10) 0.0741(11) Uani 1 d . . .
H11 H 0.1465 0.6597 0.4353 0.089 Uiso 1 calc . . R
C12 C 0.1859(3) 0.6877(3) 0.38534(10) 0.0763(11) Uani 1 d . . .
H12 H 0.2599 0.6626 0.3885 0.092 Uiso 1 calc . . R
C13 C -0.0007(3) 1.1044(3) 0.25927(8) 0.0584(9) Uani 1 d . . .
C14 C 0.0037(4) 1.2043(3) 0.27318(10) 0.0836(12) Uani 1 d . . .
H14 H 0.0222 1.2607 0.2590 0.100 Uiso 1 calc . . R
C15 C -0.0189(4) 1.2222(3) 0.30780(10) 0.0886(13) Uani 1 d . . .
H15 H -0.0167 1.2903 0.3170 0.106 Uiso 1 calc . . R
C16 C -0.0446(3) 1.1394(3) 0.32856(9) 0.0712(11) Uani 1 d . . .
C17 C -0.0479(3) 1.0390(3) 0.31540(9) 0.0695(10) Uani 1 d . . .
H17 H -0.0647 0.9826 0.3298 0.083 Uiso 1 calc . . R
C18 C -0.0261(3) 1.0221(3) 0.28052(8) 0.0634(9) Uani 1 d . . .
H18 H -0.0286 0.9539 0.2714 0.076 Uiso 1 calc . . R
C19 C -0.0243(4) 1.0938(3) 0.39034(9) 0.0710(11) Uani 1 d . . .
C20 C -0.0944(4) 1.0552(3) 0.41377(10) 0.0794(12) Uani 1 d . . .
H20 H -0.1713 1.0713 0.4112 0.095 Uiso 1 calc . . R
C21 C -0.0506(4) 0.9923(3) 0.44122(9) 0.0762(11) Uani 1 d . . .
H21 H -0.0988 0.9641 0.4569 0.091 Uiso 1 calc . . R
C22 C 0.0650(4) 0.9698(3) 0.44611(8) 0.0693(10) Uani 1 d . . .
C23 C 0.1344(4) 1.0101(3) 0.42209(9) 0.0748(11) Uani 1 d . . .
H23 H 0.2116 0.9948 0.4245 0.090 Uiso 1 calc . . R
C24 C 0.0894(4) 1.0738(3) 0.39414(9) 0.0789(12) Uani 1 d . . .
H24 H 0.1364 1.1025 0.3782 0.095 Uiso 1 calc . . R
C25 C 0.3531(3) 1.1687(4) 0.26933(9) 0.0753(11) Uani 1 d . . .
H25 H 0.3980 1.1444 0.2892 0.090 Uiso 1 calc . . R
C26 C 0.3709(3) 1.2747(4) 0.26005(10) 0.0751(11) Uani 1 d . . .
C27 C 0.4557(4) 1.3332(5) 0.28232(12) 0.0966(15) Uani 1 d . . .
C28 C 0.5398(4) 1.2857(5) 0.30618(11) 0.123(2) Uani 1 d . . .
H28 H 0.5461 1.2126 0.3070 0.148 Uiso 1 calc . . R
C29 C 0.6128(5) 1.3468(8) 0.32830(14) 0.175(4) Uani 1 d . . .
H29 H 0.6673 1.3146 0.3440 0.210 Uiso 1 calc . . R
C32 C 0.4572(5) 1.4422(6) 0.28028(16) 0.119(2) Uani 1 d . . .
C33 C 0.3847(5) 1.4951(5) 0.25463(19) 0.127(2) Uani 1 d . . .
H33 H 0.3868 1.5683 0.2534 0.152 Uiso 1 calc . . R
C34 C 0.3102(4) 1.4396(4) 0.23128(15) 0.1134(16) Uani 1 d . . .
H34 H 0.2665 1.4755 0.2134 0.136 Uiso 1 calc . . R
C35 C 0.2991(4) 1.3279(4) 0.23420(12) 0.0842(12) Uani 1 d . . .
C36 C -0.0384(3) 1.0305(3) 0.20231(8) 0.0545(8) Uani 1 d . . .
H36 H -0.1051 1.0079 0.2112 0.065 Uiso 1 calc . . R
C37 C -0.0214(3) 0.9966(3) 0.16723(8) 0.0516(8) Uani 1 d . . .
C38 C -0.1107(3) 0.9387(3) 0.14685(8) 0.0529(8) Uani 1 d . . .
C39 C -0.2186(3) 0.9230(3) 0.15843(9) 0.0699(10) Uani 1 d . . .
H39 H -0.2349 0.9506 0.1802 0.084 Uiso 1 calc . . R
C40 C -0.3001(3) 0.8678(3) 0.13821(9) 0.0803(12) Uani 1 d . . .
H40 H -0.3714 0.8596 0.1463 0.096 Uiso 1 calc . . R
C41 C -0.2787(4) 0.8236(4) 0.10576(10) 0.0848(12) Uani 1 d . . .
H41 H -0.3342 0.7843 0.0926 0.102 Uiso 1 calc . . R
C42 C -0.1761(3) 0.8386(3) 0.09363(10) 0.0751(11) Uani 1 d . . .
H42 H -0.1619 0.8108 0.0717 0.090 Uiso 1 calc . . R
C43 C -0.0905(3) 0.8956(3) 0.11362(8) 0.0561(9) Uani 1 d . . .
C44 C 0.0165(3) 0.9101(3) 0.10053(9) 0.0683(10) Uani 1 d . . .
H44 H 0.0301 0.8803 0.0788 0.082 Uiso 1 calc . . R
C45 C 0.0990(3) 0.9658(3) 0.11885(9) 0.0696(10) Uani 1 d . . .
H45 H 0.1683 0.9739 0.1094 0.084 Uiso 1 calc . . R
C46 C 0.0832(3) 1.0132(3) 0.15251(8) 0.0571(9) Uani 1 d . . .
C47 C -0.1646(4) 0.6967(3) 0.43392(10) 0.0707(10) Uani 1 d . . .
H47 H -0.1905 0.6732 0.4112 0.085 Uiso 1 calc . . R
C48 C -0.2473(3) 0.7008(3) 0.45947(10) 0.0704(10) Uani 1 d . . .
C49 C -0.3568(3) 0.6521(3) 0.45030(10) 0.0711(10) Uani 1 d . . .
C50 C -0.3868(4) 0.5964(4) 0.41866(12) 0.0917(13) Uani 1 d . . .
H50 H -0.3348 0.5916 0.4017 0.110 Uiso 1 calc . . R
C51 C -0.4892(4) 0.5494(4) 0.41214(14) 0.1054(15) Uani 1 d . . .
H51 H -0.5061 0.5130 0.3909 0.126 Uiso 1 calc . . R
C52 C -0.5699(4) 0.5548(4) 0.43682(15) 0.1044(15) Uani 1 d . . .
H52 H -0.6398 0.5216 0.4323 0.125 Uiso 1 calc . . R
C53 C -0.5450(4) 0.6087(4) 0.46708(14) 0.1011(15) Uani 1 d . . .
H53 H -0.5987 0.6128 0.4835 0.121 Uiso 1 calc . . R
C54 C -0.4406(4) 0.6587(3) 0.47458(11) 0.0823(12) Uani 1 d . . .
C55 C -0.4165(5) 0.7168(4) 0.50636(11) 0.0957(14) Uani 1 d . . .
H55 H -0.4722 0.7232 0.5221 0.115 Uiso 1 calc . . R
C56 C -0.3152(4) 0.7632(4) 0.51453(10) 0.0868(13) Uani 1 d . . .
H56 H -0.3037 0.8024 0.5354 0.104 Uiso 1 calc . . R
C57 C -0.2247(4) 0.7542(3) 0.49212(10) 0.0732(11) Uani 1 d . . .
C58 C 0.2040(4) 0.9192(3) 0.49224(9) 0.0729(11) Uani 1 d . . .
H58 H 0.2426 0.9791 0.4858 0.087 Uiso 1 calc . . R
C59 C 0.2584(3) 0.8564(4) 0.52034(9) 0.0754(11) Uani 1 d . . .
C60 C 0.3537(4) 0.9021(4) 0.54217(10) 0.0835(12) Uani 1 d . . .
C61 C 0.3933(4) 1.0043(5) 0.53762(13) 0.1132(17) Uani 1 d . . .
H61 H 0.3598 1.0450 0.5190 0.136 Uiso 1 calc . . R
C62 C 0.4812(5) 1.0472(5) 0.56011(16) 0.143(2) Uani 1 d . . .
H62 H 0.5075 1.1148 0.5560 0.171 Uiso 1 calc . . R
C63 C 0.5296(5) 0.9885(7) 0.58864(18) 0.148(3) Uani 1 d . . .
H63 H 0.5855 1.0182 0.6045 0.178 Uiso 1 calc . . R
C64 C 0.4960(5) 0.8896(7) 0.59331(14) 0.124(2) Uani 1 d . . .
H64 H 0.5318 0.8503 0.6119 0.149 Uiso 1 calc . . R
C65 C 0.4082(4) 0.8426(5) 0.57099(11) 0.0919(14) Uani 1 d . . .
C66 C 0.3710(5) 0.7374(6) 0.57557(13) 0.1092(18) Uani 1 d . . .
H66 H 0.4083 0.6964 0.5935 0.131 Uiso 1 calc . . R
C67 C 0.2847(5) 0.6953(4) 0.55520(13) 0.1026(16) Uani 1 d . . .
H67 H 0.2659 0.6251 0.5588 0.123 Uiso 1 calc . . R
C68 C 0.2198(4) 0.7538(4) 0.52809(11) 0.0847(12) Uani 1 d . . .
Co1 Co 0.17833(4) 1.13777(4) 0.211931(12) 0.07135(19) Uani 1 d . . .
Co2 Co 0.01145(5) 0.77710(5) 0.484844(13) 0.0845(2) Uani 1 d . . .
N1 N 0.2832(2) 1.1006(3) 0.25414(7) 0.0671(8) Uani 1 d . . .
N2 N 0.0278(2) 1.0893(2) 0.22352(7) 0.0594(7) Uani 1 d . . .
N3 N -0.0582(3) 0.7219(2) 0.43873(7) 0.0725(8) Uani 1 d . . .
N4 N 0.1051(3) 0.9010(2) 0.47461(7) 0.0708(8) Uani 1 d . . .
O1 O 0.2101(2) 0.7242(2) 0.32470(7) 0.0853(8) Uani 1 d . . .
O2 O -0.0708(3) 1.1595(2) 0.36339(6) 0.0900(9) Uani 1 d . . .
O3 O 0.16823(19) 1.0665(2) 0.16759(6) 0.0704(7) Uani 1 d . . .
O4 O 0.2186(2) 1.2826(2) 0.21311(8) 0.0947(9) Uani 1 d . . .
O5 O -0.1293(3) 0.7976(2) 0.50360(7) 0.0906(9) Uani 1 d . . .
O6 O 0.1322(3) 0.7081(2) 0.51204(8) 0.0998(9) Uani 1 d . . .
C69 C 0.5308(6) 1.5033(7) 0.30383(19) 0.176(4) Uani 1 d . . .
H69 H 0.5265 1.5765 0.3028 0.211 Uiso 1 calc . . R
C70 C 0.6050(8) 1.4584(11) 0.3271(2) 0.220(7) Uani 1 d . . .
H70 H 0.6519 1.4994 0.3428 0.264 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.385(5) . ?
C1 C6 1.384(5) . ?
C1 N1 1.431(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(5) . ?
C4 C5 1.365(5) . ?
C4 O1 1.373(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(5) . ?
C7 C12 1.368(5) . ?
C7 O1 1.394(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(5) . ?
C10 C11 1.382(5) . ?
C10 N3 1.438(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(5) . ?
C13 C18 1.365(4) . ?
C13 N2 1.432(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.360(5) . ?
C16 C17 1.366(5) . ?
C16 O2 1.400(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.358(5) . ?
C19 C24 1.364(5) . ?
C19 O2 1.387(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(5) . ?
C22 C23 1.377(5) . ?
C22 N4 1.430(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.410(6) . ?
C25 N1 1.292(4) . ?
C26 C27 1.451(6) . ?
C26 C35 1.404(6) . ?
C27 C28 1.412(7) . ?
C27 C32 1.384(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(7) . ?
C29 H29 0.9300 . ?
C29 C70 1.419(14) . ?
C32 C33 1.402(8) . ?
C32 C69 1.415(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.427(6) . ?
C35 O4 1.315(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.422(4) . ?
C36 N2 1.302(4) . ?
C37 C38 1.447(4) . ?
C37 C46 1.419(4) . ?
C38 C39 1.402(5) . ?
C38 C43 1.407(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.365(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.390(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.351(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.405(5) . ?
C43 C44 1.414(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.343(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.431(5) . ?
C46 O3 1.299(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.436(5) . ?
C47 N3 1.296(5) . ?
C48 C49 1.448(5) . ?
C48 C57 1.408(5) . ?
C49 C50 1.403(5) . ?
C49 C54 1.413(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.353(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.396(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.338(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.395(6) . ?
C54 C55 1.412(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.346(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.429(5) . ?
C57 O5 1.294(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.429(5) . ?
C58 N4 1.311(5) . ?
C59 C60 1.454(6) . ?
C59 C68 1.418(6) . ?
C60 C61 1.394(6) . ?
C60 C65 1.426(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.391(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.387(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.332(8) . ?
C64 H64 0.9300 . ?
C64 C65 1.407(7) . ?
C65 C66 1.420(7) . ?
C66 H66 0.9300 . ?
C66 C67 1.331(7) . ?
C67 H67 0.9300 . ?
C67 C68 1.428(6) . ?
C68 O6 1.288(5) . ?
Co1 N1 1.981(3) . ?
Co1 N2 1.972(3) . ?
Co1 O3 1.893(2) . ?
Co1 O4 1.897(3) . ?
Co2 N3 1.980(3) . ?
Co2 N4 1.981(3) . ?
Co2 O5 1.888(3) . ?
Co2 O6 1.894(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.313(15) . ?
C70 H70 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 121.0(4) . . ?
C6 C1 C2 118.4(4) . . ?
C6 C1 N1 120.4(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 O1 122.7(3) . . ?
C5 C4 O1 118.0(4) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(4) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 O1 120.6(3) . . ?
C12 C7 C8 120.8(4) . . ?
C12 C7 O1 118.6(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 N3 121.8(4) . . ?
C11 C10 N3 118.1(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 119.1(4) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 N2 118.6(3) . . ?
C18 C13 C14 119.0(3) . . ?
C18 C13 N2 122.3(3) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 O2 118.7(3) . . ?
C17 C16 O2 120.6(4) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(3) . . ?
C18 C17 H17 120.4 . . ?
C13 C18 C17 120.8(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C24 121.4(4) . . ?
C20 C19 O2 117.9(4) . . ?
C24 C19 O2 120.6(4) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.3(4) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 N4 118.6(4) . . ?
C23 C22 C21 118.5(3) . . ?
C23 C22 N4 122.9(4) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 119.4(4) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 H25 115.4 . . ?
N1 C25 H25 115.4 . . ?
N1 C25 C26 129.2(4) . . ?
C25 C26 C27 117.1(4) . . ?
C35 C26 C25 122.3(4) . . ?
C35 C26 C27 119.9(5) . . ?
C28 C27 C26 124.0(5) . . ?
C32 C27 C26 119.3(5) . . ?
C32 C27 C28 116.7(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(7) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C70 120.4(8) . . ?
C70 C29 H29 119.8 . . ?
C27 C32 C33 120.4(5) . . ?
C27 C32 C69 121.5(8) . . ?
C33 C32 C69 118.1(8) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(6) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.0(5) . . ?
C35 C34 H34 119.5 . . ?
C26 C35 C34 118.4(4) . . ?
O4 C35 C26 124.6(4) . . ?
O4 C35 C34 117.0(4) . . ?
C37 C36 H36 116.0 . . ?
N2 C36 H36 116.0 . . ?
N2 C36 C37 127.9(3) . . ?
C36 C37 C38 119.1(3) . . ?
C46 C37 C36 121.5(3) . . ?
C46 C37 C38 119.3(3) . . ?
C39 C38 C37 123.3(3) . . ?
C39 C38 C43 117.2(3) . . ?
C43 C38 C37 119.5(3) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.1(3) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.3(3) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.0(4) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.2(3) . . ?
C43 C42 H42 119.4 . . ?
C38 C43 C44 119.5(3) . . ?
C42 C43 C38 120.2(3) . . ?
C42 C43 C44 120.3(3) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 C43 121.4(3) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 119.1 . . ?
C44 C45 C46 121.8(3) . . ?
C46 C45 H45 119.1 . . ?
C37 C46 C45 118.4(3) . . ?
O3 C46 C37 125.1(3) . . ?
O3 C46 C45 116.5(3) . . ?
C48 C47 H47 116.1 . . ?
N3 C47 H47 116.1 . . ?
N3 C47 C48 127.7(4) . . ?
C47 C48 C49 118.4(3) . . ?
C57 C48 C47 121.2(4) . . ?
C57 C48 C49 120.4(4) . . ?
C50 C49 C48 124.6(4) . . ?
C50 C49 C54 116.3(4) . . ?
C54 C49 C48 119.2(4) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.8(4) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 121.0(5) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 120.6 . . ?
C53 C52 C51 118.9(5) . . ?
C53 C52 H52 120.6 . . ?
C52 C53 H53 119.2 . . ?
C52 C53 C54 121.7(5) . . ?
C54 C53 H53 119.2 . . ?
C53 C54 C49 120.3(4) . . ?
C53 C54 C55 120.9(5) . . ?
C55 C54 C49 118.8(4) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 C54 121.8(4) . . ?
C56 C55 H55 119.1 . . ?
C55 C56 H56 119.0 . . ?
C55 C56 C57 122.1(4) . . ?
C57 C56 H56 119.0 . . ?
C48 C57 C56 117.6(4) . . ?
O5 C57 C48 125.8(4) . . ?
O5 C57 C56 116.5(4) . . ?
C59 C58 H58 116.7 . . ?
N4 C58 H58 116.7 . . ?
N4 C58 C59 126.6(4) . . ?
C58 C59 C60 118.0(4) . . ?
C68 C59 C58 122.2(4) . . ?
C68 C59 C60 119.8(4) . . ?
C61 C60 C59 123.6(4) . . ?
C61 C60 C65 116.9(5) . . ?
C65 C60 C59 119.5(5) . . ?
C60 C61 H61 119.0 . . ?
C60 C61 C62 122.0(5) . . ?
C62 C61 H61 119.0 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.6(6) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.1(6) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 118.9 . . ?
C63 C64 C65 122.2(6) . . ?
C65 C64 H64 118.9 . . ?
C64 C65 C60 119.2(6) . . ?
C64 C65 C66 123.0(5) . . ?
C66 C65 C60 117.8(5) . . ?
C65 C66 H66 118.8 . . ?
C67 C66 C65 122.5(5) . . ?
C67 C66 H66 118.8 . . ?
C66 C67 H67 118.8 . . ?
C66 C67 C68 122.4(5) . . ?
C68 C67 H67 118.8 . . ?
C59 C68 C67 117.5(5) . . ?
O6 C68 C59 125.2(4) . . ?
O6 C68 C67 117.2(5) . . ?
N2 Co1 N1 105.06(11) . . ?
O3 Co1 N1 125.32(12) . . ?
O3 Co1 N2 93.62(11) . . ?
O3 Co1 O4 118.52(12) . . ?
O4 Co1 N1 94.27(13) . . ?
O4 Co1 N2 121.76(13) . . ?
N3 Co2 N4 107.70(12) . . ?
O5 Co2 N3 93.87(13) . . ?
O5 Co2 N4 119.57(13) . . ?
O5 Co2 O6 120.63(12) . . ?
O6 Co2 N3 122.91(14) . . ?
O6 Co2 N4 93.62(14) . . ?
C1 N1 Co1 120.4(2) . . ?
C25 N1 C1 116.9(3) . . ?
C25 N1 Co1 121.6(3) . . ?
C13 N2 Co1 117.7(2) . . ?
C36 N2 C13 118.2(3) . . ?
C36 N2 Co1 123.2(2) . . ?
C10 N3 Co2 118.8(3) . . ?
C47 N3 C10 118.8(3) . . ?
C47 N3 Co2 122.0(3) . . ?
C22 N4 Co2 118.5(3) . . ?
C58 N4 C22 119.4(3) . . ?
C58 N4 Co2 122.1(3) . . ?
C4 O1 C7 116.4(3) . . ?
C19 O2 C16 118.0(3) . . ?
C46 O3 Co1 128.1(2) . . ?
C35 O4 Co1 127.1(3) . . ?
C57 O5 Co2 126.1(2) . . ?
C68 O6 Co2 125.5(3) . . ?
C32 C69 H69 119.4 . . ?
C70 C69 C32 121.1(11) . . ?
C70 C69 H69 119.4 . . ?
C29 C70 H70 120.3 . . ?
C69 C70 C29 119.4(8) . . ?
C69 C70 H70 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -1.4(6) . . . . ?
C2 C1 C6 C5 -2.4(6) . . . . ?
C2 C1 N1 C25 43.5(5) . . . . ?
C2 C1 N1 Co1 -124.5(3) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C2 C3 C4 O1 179.2(4) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C3 C4 O1 C7 35.1(5) . . . . ?
C4 C5 C6 C1 1.8(6) . . . . ?
C5 C4 O1 C7 -146.5(4) . . . . ?
C6 C1 C2 C3 2.1(6) . . . . ?
C6 C1 N1 C25 -141.6(4) . . . . ?
C6 C1 N1 Co1 50.3(4) . . . . ?
C7 C8 C9 C10 -1.6(5) . . . . ?
C8 C7 C12 C11 0.9(6) . . . . ?
C8 C7 O1 C4 57.5(5) . . . . ?
C8 C9 C10 C11 3.0(5) . . . . ?
C8 C9 C10 N3 178.3(3) . . . . ?
C9 C10 C11 C12 -2.5(6) . . . . ?
C9 C10 N3 C47 43.4(5) . . . . ?
C9 C10 N3 Co2 -128.9(3) . . . . ?
C10 C11 C12 C7 0.5(6) . . . . ?
C11 C10 N3 C47 -141.2(4) . . . . ?
C11 C10 N3 Co2 46.5(4) . . . . ?
C12 C7 C8 C9 -0.4(6) . . . . ?
C12 C7 O1 C4 -124.5(4) . . . . ?
C13 C14 C15 C16 0.8(7) . . . . ?
C14 C13 C18 C17 0.5(5) . . . . ?
C14 C13 N2 C36 -134.0(4) . . . . ?
C14 C13 N2 Co1 56.6(4) . . . . ?
C14 C15 C16 C17 0.1(7) . . . . ?
C14 C15 C16 O2 -178.1(4) . . . . ?
C15 C16 C17 C18 -0.7(6) . . . . ?
C15 C16 O2 C19 -136.8(4) . . . . ?
C16 C17 C18 C13 0.4(6) . . . . ?
C17 C16 O2 C19 45.0(5) . . . . ?
C18 C13 C14 C15 -1.1(6) . . . . ?
C18 C13 N2 C36 49.6(5) . . . . ?
C18 C13 N2 Co1 -119.8(3) . . . . ?
C19 C20 C21 C22 1.9(6) . . . . ?
C20 C19 C24 C23 1.8(6) . . . . ?
C20 C19 O2 C16 -132.4(4) . . . . ?
C20 C21 C22 C23 -1.7(6) . . . . ?
C20 C21 C22 N4 -178.1(3) . . . . ?
C21 C22 C23 C24 1.4(5) . . . . ?
C21 C22 N4 C58 -143.5(4) . . . . ?
C21 C22 N4 Co2 38.9(4) . . . . ?
C22 C23 C24 C19 -1.5(6) . . . . ?
C23 C22 N4 C58 40.1(5) . . . . ?
C23 C22 N4 Co2 -137.4(3) . . . . ?
C24 C19 C20 C21 -2.0(6) . . . . ?
C24 C19 O2 C16 51.1(5) . . . . ?
C25 C26 C27 C28 17.0(6) . . . . ?
C25 C26 C27 C32 -163.8(4) . . . . ?
C25 C26 C35 C34 168.3(4) . . . . ?
C25 C26 C35 O4 -9.1(6) . . . . ?
C26 C25 N1 C1 -169.0(4) . . . . ?
C26 C25 N1 Co1 -1.1(5) . . . . ?
C26 C27 C28 C29 -175.5(4) . . . . ?
C26 C27 C32 C33 -6.0(7) . . . . ?
C26 C27 C32 C69 173.8(4) . . . . ?
C26 C35 O4 Co1 0.2(6) . . . . ?
C27 C26 C35 C34 -1.6(6) . . . . ?
C27 C26 C35 O4 -178.9(4) . . . . ?
C27 C28 C29 C70 -0.6(8) . . . . ?
C27 C32 C33 C34 0.6(8) . . . . ?
C27 C32 C69 C70 3.9(9) . . . . ?
C28 C27 C32 C33 173.2(4) . . . . ?
C28 C27 C32 C69 -7.0(7) . . . . ?
C28 C29 C70 C69 -2.8(12) . . . . ?
C32 C27 C28 C29 5.3(6) . . . . ?
C32 C33 C34 C35 4.5(8) . . . . ?
C32 C69 C70 C29 1.2(12) . . . . ?
C33 C32 C69 C70 -176.3(7) . . . . ?
C33 C34 C35 C26 -3.9(7) . . . . ?
C33 C34 C35 O4 173.6(4) . . . . ?
C34 C35 O4 Co1 -177.2(3) . . . . ?
C35 C26 C27 C28 -172.7(4) . . . . ?
C35 C26 C27 C32 6.5(6) . . . . ?
C36 C37 C38 C39 6.7(5) . . . . ?
C36 C37 C38 C43 -173.6(3) . . . . ?
C36 C37 C46 C45 172.5(3) . . . . ?
C36 C37 C46 O3 -5.7(5) . . . . ?
C37 C36 N2 C13 -173.4(3) . . . . ?
C37 C36 N2 Co1 -4.7(5) . . . . ?
C37 C38 C39 C40 180.0(4) . . . . ?
C37 C38 C43 C42 179.6(3) . . . . ?
C37 C38 C43 C44 -0.4(5) . . . . ?
C37 C46 O3 Co1 -0.9(5) . . . . ?
C38 C37 C46 C45 -4.0(5) . . . . ?
C38 C37 C46 O3 177.7(3) . . . . ?
C38 C39 C40 C41 1.1(6) . . . . ?
C38 C43 C44 C45 -1.2(5) . . . . ?
C39 C38 C43 C42 -0.7(5) . . . . ?
C39 C38 C43 C44 179.4(3) . . . . ?
C39 C40 C41 C42 -2.0(7) . . . . ?
C40 C41 C42 C43 1.6(6) . . . . ?
C41 C42 C43 C38 -0.3(6) . . . . ?
C41 C42 C43 C44 179.7(4) . . . . ?
C42 C43 C44 C45 178.8(4) . . . . ?
C43 C38 C39 C40 0.2(5) . . . . ?
C43 C44 C45 C46 0.2(6) . . . . ?
C44 C45 C46 C37 2.5(5) . . . . ?
C44 C45 C46 O3 -179.1(3) . . . . ?
C45 C46 O3 Co1 -179.2(2) . . . . ?
C46 C37 C38 C39 -176.7(3) . . . . ?
C46 C37 C38 C43 3.0(5) . . . . ?
C47 C48 C49 C50 3.1(6) . . . . ?
C47 C48 C49 C54 -177.7(3) . . . . ?
C47 C48 C57 C56 174.1(3) . . . . ?
C47 C48 C57 O5 -4.8(6) . . . . ?
C48 C47 N3 C10 -173.6(3) . . . . ?
C48 C47 N3 Co2 -1.6(6) . . . . ?
C48 C49 C50 C51 177.6(4) . . . . ?
C48 C49 C54 C53 -177.2(4) . . . . ?
C48 C49 C54 C55 2.8(6) . . . . ?
C48 C57 O5 Co2 -13.7(6) . . . . ?
C49 C48 C57 C56 -3.4(5) . . . . ?
C49 C48 C57 O5 177.7(4) . . . . ?
C49 C50 C51 C52 0.2(7) . . . . ?
C49 C54 C55 C56 -1.9(6) . . . . ?
C50 C49 C54 C53 2.0(6) . . . . ?
C50 C49 C54 C55 -177.9(4) . . . . ?
C50 C51 C52 C53 0.8(8) . . . . ?
C51 C52 C53 C54 -0.4(7) . . . . ?
C52 C53 C54 C49 -1.1(7) . . . . ?
C52 C53 C54 C55 178.8(5) . . . . ?
C53 C54 C55 C56 178.1(4) . . . . ?
C54 C49 C50 C51 -1.6(6) . . . . ?
C54 C55 C56 C57 -1.8(7) . . . . ?
C55 C56 C57 C48 4.4(6) . . . . ?
C55 C56 C57 O5 -176.6(4) . . . . ?
C56 C57 O5 Co2 167.4(3) . . . . ?
C57 C48 C49 C50 -179.3(4) . . . . ?
C57 C48 C49 C54 -0.1(5) . . . . ?
C58 C59 C60 C61 1.3(6) . . . . ?
C58 C59 C60 C65 178.4(3) . . . . ?
C58 C59 C68 C67 176.1(4) . . . . ?
C58 C59 C68 O6 -2.3(6) . . . . ?
C59 C58 N4 C22 -177.4(3) . . . . ?
C59 C58 N4 Co2 0.0(5) . . . . ?
C59 C60 C61 C62 176.8(5) . . . . ?
C59 C60 C65 C64 -176.3(4) . . . . ?
C59 C60 C65 C66 4.2(6) . . . . ?
C59 C68 O6 Co2 -19.2(6) . . . . ?
C60 C59 C68 C67 -6.2(5) . . . . ?
C60 C59 C68 O6 175.5(4) . . . . ?
C60 C61 C62 C63 -1.9(9) . . . . ?
C60 C65 C66 C67 -3.3(7) . . . . ?
C61 C60 C65 C64 1.0(6) . . . . ?
C61 C60 C65 C66 -178.5(4) . . . . ?
C61 C62 C63 C64 3.6(10) . . . . ?
C62 C63 C64 C65 -3.0(10) . . . . ?
C63 C64 C65 C60 0.6(8) . . . . ?
C63 C64 C65 C66 -179.8(6) . . . . ?
C64 C65 C66 C67 177.1(5) . . . . ?
C65 C60 C61 C62 -0.3(7) . . . . ?
C65 C66 C67 C68 -2.5(7) . . . . ?
C66 C67 C68 C59 7.3(6) . . . . ?
C66 C67 C68 O6 -174.2(4) . . . . ?
C67 C68 O6 Co2 162.4(3) . . . . ?
C68 C59 C60 C61 -176.5(4) . . . . ?
C68 C59 C60 C65 0.6(6) . . . . ?
N1 C1 C2 C3 177.1(3) . . . . ?
N1 C1 C6 C5 -177.3(3) . . . . ?
N1 C25 C26 C27 179.8(4) . . . . ?
N1 C25 C26 C35 9.7(6) . . . . ?
N1 Co1 N2 C13 39.6(3) . . . . ?
N1 Co1 N2 C36 -129.2(3) . . . . ?
N1 Co1 O3 C46 115.1(3) . . . . ?
N1 Co1 O4 C35 5.9(3) . . . . ?
N2 C13 C14 C15 -177.6(4) . . . . ?
N2 C13 C18 C17 176.9(3) . . . . ?
N2 C36 C37 C38 -174.6(3) . . . . ?
N2 C36 C37 C46 8.8(5) . . . . ?
N2 Co1 N1 C1 37.5(3) . . . . ?
N2 Co1 N1 C25 -129.9(3) . . . . ?
N2 Co1 O3 C46 3.8(3) . . . . ?
N2 Co1 O4 C35 116.6(3) . . . . ?
N3 C10 C11 C12 -177.9(3) . . . . ?
N3 C47 C48 C49 -169.6(4) . . . . ?
N3 C47 C48 C57 12.9(6) . . . . ?
N3 Co2 N4 C22 36.8(3) . . . . ?
N3 Co2 N4 C58 -140.6(3) . . . . ?
N3 Co2 O5 C57 18.9(3) . . . . ?
N3 Co2 O6 C68 137.8(3) . . . . ?
N4 C22 C23 C24 177.8(3) . . . . ?
N4 C58 C59 C60 -165.5(4) . . . . ?
N4 C58 C59 C68 12.3(6) . . . . ?
N4 Co2 N3 C10 38.0(3) . . . . ?
N4 Co2 N3 C47 -134.1(3) . . . . ?
N4 Co2 O5 C57 131.8(3) . . . . ?
N4 Co2 O6 C68 24.0(3) . . . . ?
O1 C4 C5 C6 -179.5(4) . . . . ?
O1 C7 C8 C9 177.6(3) . . . . ?
O1 C7 C12 C11 -177.1(3) . . . . ?
O2 C16 C17 C18 177.4(3) . . . . ?
O2 C19 C20 C21 -178.4(3) . . . . ?
O2 C19 C24 C23 178.1(3) . . . . ?
O3 Co1 N1 C1 -68.2(3) . . . . ?
O3 Co1 N1 C25 124.3(3) . . . . ?
O3 Co1 N2 C13 167.7(2) . . . . ?
O3 Co1 N2 C36 -1.1(3) . . . . ?
O3 Co1 O4 C35 -128.5(3) . . . . ?
O4 Co1 N1 C1 162.0(3) . . . . ?
O4 Co1 N1 C25 -5.4(3) . . . . ?
O4 Co1 N2 C13 -65.3(3) . . . . ?
O4 Co1 N2 C36 125.9(3) . . . . ?
O4 Co1 O3 C46 -125.6(3) . . . . ?
O5 Co2 N3 C10 160.7(3) . . . . ?
O5 Co2 N3 C47 -11.3(3) . . . . ?
O5 Co2 N4 C22 -68.4(3) . . . . ?
O5 Co2 N4 C58 114.1(3) . . . . ?
O5 Co2 O6 C68 -103.8(3) . . . . ?
O6 Co2 N3 C10 -68.6(3) . . . . ?
O6 Co2 N3 C47 119.4(3) . . . . ?
O6 Co2 N4 C22 163.1(3) . . . . ?
O6 Co2 N4 C58 -14.4(3) . . . . ?
O6 Co2 O5 C57 -113.3(3) . . . . ?
C69 C32 C33 C34 -179.2(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 86.8 1.7 ?
2 0.000 0.500 0.500 86.8 1.7 ?
3 0.415 0.127 0.649 132.5 8.7 ?
4 0.415 0.373 0.149 132.5 8.7 ?
5 0.585 0.627 0.851 132.5 8.7 ?
6 0.585 0.873 0.351 132.5 8.7 ?

_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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 986524'
_audit_update_record             
;
2015-11-19 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
_audit_creation_date             2015-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C52 H36 Co2 N4 O6'
_chemical_formula_sum            'C52 H36 Co2 N4 O6'
_chemical_formula_weight         930.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   26.3438(6)
_cell_length_b                   12.3067(3)
_cell_length_c                   28.9628(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9389.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7772
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.6630
_cell_measurement_theta_min      3.9270
_exptl_absorpt_coefficient_mu    5.965
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            23584
_diffrn_reflns_theta_full        72.16
_diffrn_reflns_theta_max         72.16
_diffrn_reflns_theta_min         4.92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                5638
_reflns_number_total             8695
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1078P)²+2.1990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2087
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C14(H14), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24),
 C25(H25), C27(H27), C28(H28), C32(H32), C35(H35), C37(H37), C38(H38), C40(H40),
  C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
  C58(H58), C59(H59), C61(H61), C62(H62), C63(H63)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Co1 Co 0.31661(3) -0.19727(5) 0.50195(3) 0.0448(2) Uani 1 d . . .
Co2 Co 0.49695(2) 0.17339(6) 0.83791(3) 0.0469(2) Uani 1 d . . .
N3 N 0.42438(14) 0.1930(3) 0.82340(15) 0.0531(10) Uani 1 d . . .
N4 N 0.36565(13) -0.2326(3) 0.55030(13) 0.0450(8) Uani 1 d . . .
O5 O 0.54802(13) 0.0941(3) 0.86855(13) 0.0628(9) Uani 1 d . . .
O6 O 0.35540(13) -0.2608(3) 0.45365(12) 0.0643(9) Uani 1 d . . .
C7 C 0.49696(16) 0.1670(4) 0.73477(16) 0.0469(10) Uani 1 d . . .
C8 C 0.41036(16) -0.2721(3) 0.54135(16) 0.0468(10) Uani 1 d . . .
H8 H 0.4317 -0.2831 0.5665 0.056 Uiso 1 calc . . R
N9 N 0.29082(13) -0.0548(3) 0.52423(14) 0.0494(9) Uani 1 d . . .
C10 C 0.29809(18) -0.2156(4) 0.66177(19) 0.0592(13) Uani 1 d . . .
H10 H 0.2670 -0.2362 0.6743 0.071 Uiso 1 calc . . R
C11 C 0.40262(18) -0.2944(4) 0.45555(17) 0.0501(11) Uani 1 d . . .
O12 O 0.41375(15) 0.2414(3) 0.61768(13) 0.0704(11) Uani 1 d . . .
C13 C 0.43046(17) -0.3005(3) 0.49691(17) 0.0469(10) Uani 1 d . . .
C14 C 0.48745(19) 0.0861(4) 0.70248(18) 0.0555(12) Uani 1 d . . .
H14 H 0.5002 0.0165 0.7072 0.067 Uiso 1 calc . . R
O15 O 0.49311(13) 0.2746(4) 0.88769(15) 0.0764(12) Uani 1 d . . .
N16 N 0.52522(14) 0.1424(3) 0.77572(14) 0.0512(9) Uani 1 d . . .
O17 O 0.32222(16) -0.1463(4) 0.73482(14) 0.0857(14) Uani 1 d . . .
C18 C 0.30753(19) 0.0617(4) 0.5903(2) 0.0588(13) Uani 1 d . . .
H18 H 0.2764 0.0416 0.6028 0.071 Uiso 1 calc . . R
C19 C 0.35510(16) -0.2087(3) 0.59736(16) 0.0433(10) Uani 1 d . . .
C20 C 0.4807(2) -0.3391(5) 0.4959(2) 0.0631(14) Uani 1 d . . .
H20 H 0.4991 -0.3436 0.5232 0.076 Uiso 1 calc . . R
C21 C 0.39008(16) -0.1563(4) 0.62450(16) 0.0489(10) Uani 1 d . . .
H21 H 0.4210 -0.1353 0.6118 0.059 Uiso 1 calc . . R
C22 C 0.60332(18) 0.0610(4) 0.8049(2) 0.0609(13) Uani 1 d . . .
C23 C 0.56991(17) 0.0993(4) 0.76966(19) 0.0559(12) Uani 1 d . . .
H23 H 0.5812 0.0929 0.7394 0.067 Uiso 1 calc . . R
C24 C 0.4496(2) 0.2908(4) 0.6888(2) 0.0602(13) Uani 1 d . . .
H24 H 0.4367 0.3603 0.6841 0.072 Uiso 1 calc . . R
C25 C 0.30867(17) -0.2360(4) 0.61600(18) 0.0525(11) Uani 1 d . . .
H25 H 0.2842 -0.2686 0.5975 0.063 Uiso 1 calc . . R
C26 C 0.21144(18) -0.1897(4) 0.4768(2) 0.0583(13) Uani 1 d . . .
C27 C 0.3859(2) -0.0826(5) 0.7871(2) 0.0781(17) Uani 1 d . . .
H27 H 0.3950 -0.1540 0.7937 0.094 Uiso 1 calc . . R
C28 C 0.4775(2) 0.2690(4) 0.72760(19) 0.0590(13) Uani 1 d . . .
H28 H 0.4833 0.3235 0.7492 0.071 Uiso 1 calc . . R
O29 O 0.25365(14) -0.2446(3) 0.47799(17) 0.0822(13) Uani 1 d . . .
C30 C 0.39760(17) 0.1085(4) 0.79923(17) 0.0541(12) Uani 1 d . . .
C31 C 0.44049(18) 0.2104(4) 0.65661(18) 0.0522(11) Uani 1 d . . .
C32 C 0.24471(17) -0.0243(4) 0.51671(19) 0.0546(12) Uani 1 d . . .
H32 H 0.2362 0.0449 0.5270 0.065 Uiso 1 calc . . R
C33 C 0.46313(18) 0.3594(4) 0.88876(19) 0.0575(12) Uani 1 d . . .
C34 C 0.3480(2) -0.0611(5) 0.75600(19) 0.0679(15) Uani 1 d . . .
C35 C 0.4263(2) -0.3277(5) 0.41477(19) 0.0652(14) Uani 1 d . . .
H35 H 0.4086 -0.3245 0.3870 0.078 Uiso 1 calc . . R
C36 C 0.32300(17) 0.0185(4) 0.54874(18) 0.0503(11) Uani 1 d . . .
C37 C 0.3358(2) 0.0449(6) 0.7454(2) 0.0766(16) Uani 1 d . . .
H37 H 0.3106 0.0594 0.7238 0.092 Uiso 1 calc . . R
C38 C 0.45901(19) 0.1083(4) 0.66328(17) 0.0547(12) Uani 1 d . . .
H38 H 0.4526 0.0539 0.6417 0.066 Uiso 1 calc . . R
C39 C 0.3341(2) -0.1641(4) 0.68905(18) 0.0587(12) Uani 1 d . . .
C40 C 0.40037(18) 0.2802(4) 0.83394(18) 0.0593(13) Uani 1 d . . .
H40 H 0.3676 0.2871 0.8223 0.071 Uiso 1 calc . . R
C41 C 0.4106(2) 0.0038(4) 0.8089(2) 0.0662(14) Uani 1 d . . .
H41 H 0.4362 -0.0103 0.8302 0.079 Uiso 1 calc . . R
C42 C 0.4752(2) -0.3647(5) 0.4151(2) 0.0707(15) Uani 1 d . . .
H42 H 0.4902 -0.3869 0.3877 0.085 Uiso 1 calc . . R
C43 C 0.3845(2) 0.1630(4) 0.59578(19) 0.0556(12) Uani 1 d . . .
C44 C 0.6501(2) 0.0170(5) 0.7903(3) 0.0799(18) Uani 1 d . . .
H44 H 0.6588 0.0212 0.7592 0.096 Uiso 1 calc . . R
C45 C 0.36990(19) 0.0454(4) 0.5312(2) 0.0612(13) Uani 1 d . . .
H45 H 0.3810 0.0147 0.5037 0.073 Uiso 1 calc . . R
C46 C 0.6691(2) -0.0387(5) 0.8663(3) 0.085(2) Uani 1 d . . .
H46 H 0.6906 -0.0737 0.8870 0.102 Uiso 1 calc . . R
C47 C 0.38018(18) -0.1343(4) 0.66994(17) 0.0544(12) Uani 1 d . . .
H47 H 0.4044 -0.0994 0.6880 0.065 Uiso 1 calc . . R
C48 C 0.11759(19) -0.0810(5) 0.4694(2) 0.0715(16) Uani 1 d . . .
H48 H 0.0867 -0.0449 0.4668 0.086 Uiso 1 calc . . R
C49 C 0.4438(3) 0.5331(5) 0.9227(3) 0.0854(19) Uani 1 d . . .
H49 H 0.4527 0.5888 0.9428 0.102 Uiso 1 calc . . R
C50 C 0.3384(2) 0.1353(4) 0.6138(2) 0.0628(13) Uani 1 d . . .
H50 H 0.3276 0.1655 0.6415 0.075 Uiso 1 calc . . R
C51 C 0.36073(19) 0.1293(5) 0.7666(2) 0.0683(15) Uani 1 d . . .
H51 H 0.3527 0.2006 0.7589 0.082 Uiso 1 calc . . R
C52 C 0.41868(19) 0.3682(4) 0.86179(18) 0.0581(12) Uani 1 d . . .
C53 C 0.6247(2) 0.0044(5) 0.8822(2) 0.0698(15) Uani 1 d . . .
H53 H 0.6170 -0.0001 0.9135 0.084 Uiso 1 calc . . R
C54 C 0.5025(2) -0.3698(6) 0.4557(2) 0.0750(16) Uani 1 d . . .
H54 H 0.5359 -0.3943 0.4554 0.090 Uiso 1 calc . . R
C55 C 0.4735(2) 0.4423(5) 0.9203(2) 0.0748(17) Uani 1 d . . .
H55 H 0.5012 0.4356 0.9401 0.090 Uiso 1 calc . . R
C56 C 0.1682(2) -0.2386(5) 0.4562(2) 0.0749(17) Uani 1 d . . .
H56 H 0.1707 -0.3092 0.4449 0.090 Uiso 1 calc . . R
C57 C 0.3889(3) 0.4625(5) 0.8663(2) 0.0851(18) Uani 1 d . . .
H57 H 0.3598 0.4696 0.8484 0.102 Uiso 1 calc . . R
C58 C 0.4007(2) 0.1185(5) 0.5546(2) 0.0655(14) Uani 1 d . . .
H58 H 0.4322 0.1374 0.5426 0.079 Uiso 1 calc . . R
C59 C 0.4015(3) 0.5437(5) 0.8961(3) 0.092(2) Uani 1 d . . .
H59 H 0.3814 0.6056 0.8983 0.110 Uiso 1 calc . . R
C60 C 0.59029(19) 0.0556(4) 0.8520(2) 0.0582(13) Uani 1 d . . .
C61 C 0.12316(19) -0.1848(5) 0.4524(2) 0.0719(16) Uani 1 d . . .
H61 H 0.0958 -0.2187 0.4381 0.086 Uiso 1 calc . . R
C62 C 0.15818(19) -0.0318(5) 0.4901(2) 0.0681(15) Uani 1 d . . .
H62 H 0.1544 0.0384 0.5015 0.082 Uiso 1 calc . . R
C63 C 0.6830(2) -0.0317(6) 0.8204(3) 0.091(2) Uani 1 d . . .
H63 H 0.7138 -0.0594 0.8102 0.109 Uiso 1 calc . . R
C64 C 0.20537(17) -0.0838(4) 0.49463(18) 0.0522(11) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4 1.954(4) . ?
Co1 O6 1.901(3) . ?
Co1 N9 1.988(4) . ?
Co1 O29 1.890(4) . ?
Co2 N3 1.972(4) . ?
Co2 O5 1.884(3) . ?
Co2 O15 1.908(4) . ?
Co2 N16 1.986(4) . ?
N3 C30 1.438(6) . ?
N3 C40 1.283(6) . ?
N4 C8 1.300(5) . ?
N4 C19 1.422(6) . ?
O5 C60 1.301(6) . ?
O6 C11 1.312(5) . ?
C7 C14 1.388(6) . ?
C7 N16 1.432(6) . ?
C7 C28 1.371(7) . ?
C8 H8 0.9300 . ?
C8 C13 1.435(6) . ?
N9 C32 1.290(5) . ?
N9 C36 1.427(6) . ?
C10 H10 0.9300 . ?
C10 C25 1.378(7) . ?
C10 C39 1.387(7) . ?
C11 C13 1.406(6) . ?
C11 C35 1.398(7) . ?
O12 C31 1.383(6) . ?
O12 C43 1.387(5) . ?
C13 C20 1.406(6) . ?
C14 H14 0.9300 . ?
C14 C38 1.387(7) . ?
O15 C33 1.309(6) . ?
N16 C23 1.303(6) . ?
O17 C34 1.392(6) . ?
O17 C39 1.380(6) . ?
C18 H18 0.9300 . ?
C18 C36 1.378(7) . ?
C18 C50 1.394(7) . ?
C19 C21 1.373(6) . ?
C19 C25 1.378(6) . ?
C20 H20 0.9300 . ?
C20 C54 1.352(8) . ?
C21 H21 0.9300 . ?
C21 C47 1.369(7) . ?
C22 C23 1.428(7) . ?
C22 C44 1.410(7) . ?
C22 C60 1.409(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C28 1.371(7) . ?
C24 C31 1.380(7) . ?
C25 H25 0.9300 . ?
C26 O29 1.302(6) . ?
C26 C56 1.420(7) . ?
C26 C64 1.411(7) . ?
C27 H27 0.9300 . ?
C27 C34 1.371(8) . ?
C27 C41 1.398(7) . ?
C28 H28 0.9300 . ?
C30 C41 1.363(7) . ?
C30 C51 1.379(7) . ?
C31 C38 1.362(7) . ?
C32 H32 0.9300 . ?
C32 C64 1.421(6) . ?
C33 C52 1.412(7) . ?
C33 C55 1.397(7) . ?
C34 C37 1.378(8) . ?
C35 H35 0.9300 . ?
C35 C42 1.365(8) . ?
C36 C45 1.376(7) . ?
C37 H37 0.9300 . ?
C37 C51 1.373(8) . ?
C38 H38 0.9300 . ?
C39 C47 1.384(7) . ?
C40 H40 0.9300 . ?
C40 C52 1.434(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C54 1.380(8) . ?
C43 C50 1.366(7) . ?
C43 C58 1.378(8) . ?
C44 H44 0.9300 . ?
C44 C63 1.367(9) . ?
C45 H45 0.9300 . ?
C45 C58 1.387(7) . ?
C46 H46 0.9300 . ?
C46 C53 1.364(9) . ?
C46 C63 1.383(10) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C48 C61 1.376(8) . ?
C48 C62 1.367(7) . ?
C49 H49 0.9300 . ?
C49 C55 1.366(8) . ?
C49 C59 1.362(9) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C57 1.407(7) . ?
C53 H53 0.9300 . ?
C53 C60 1.407(7) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C56 C61 1.363(7) . ?
C57 H57 0.9300 . ?
C57 C59 1.361(8) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C62 C64 1.405(7) . ?
C63 H63 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Co1 N9 100.93(15) . . ?
O6 Co1 N4 94.61(15) . . ?
O6 Co1 N9 141.76(18) . . ?
O29 Co1 N4 140.78(19) . . ?
O29 Co1 O6 94.28(17) . . ?
O29 Co1 N9 95.24(15) . . ?
N3 Co2 N16 101.16(17) . . ?
O5 Co2 N3 148.85(17) . . ?
O5 Co2 O15 91.16(17) . . ?
O5 Co2 N16 93.44(16) . . ?
O15 Co2 N3 91.71(16) . . ?
O15 Co2 N16 146.15(19) . . ?
C30 N3 Co2 119.4(3) . . ?
C40 N3 Co2 122.0(3) . . ?
C40 N3 C30 118.6(4) . . ?
C8 N4 Co1 122.6(3) . . ?
C8 N4 C19 116.5(4) . . ?
C19 N4 Co1 120.8(3) . . ?
C60 O5 Co2 128.8(4) . . ?
C11 O6 Co1 127.5(3) . . ?
C14 C7 N16 120.0(4) . . ?
C28 C7 C14 119.1(4) . . ?
C28 C7 N16 120.8(4) . . ?
N4 C8 H8 116.4 . . ?
N4 C8 C13 127.2(4) . . ?
C13 C8 H8 116.4 . . ?
C32 N9 Co1 121.6(3) . . ?
C32 N9 C36 117.4(4) . . ?
C36 N9 Co1 121.1(3) . . ?
C25 C10 H10 120.2 . . ?
C25 C10 C39 119.5(4) . . ?
C39 C10 H10 120.2 . . ?
O6 C11 C13 123.2(4) . . ?
O6 C11 C35 118.7(5) . . ?
C35 C11 C13 118.1(5) . . ?
C31 O12 C43 117.7(4) . . ?
C11 C13 C8 123.9(4) . . ?
C20 C13 C8 116.6(4) . . ?
C20 C13 C11 119.4(5) . . ?
C7 C14 H14 119.7 . . ?
C38 C14 C7 120.5(4) . . ?
C38 C14 H14 119.7 . . ?
C33 O15 Co2 124.8(3) . . ?
C7 N16 Co2 121.0(3) . . ?
C23 N16 Co2 122.6(4) . . ?
C23 N16 C7 116.4(4) . . ?
C39 O17 C34 115.6(4) . . ?
C36 C18 H18 119.9 . . ?
C36 C18 C50 120.2(5) . . ?
C50 C18 H18 119.9 . . ?
C21 C19 N4 121.0(4) . . ?
C21 C19 C25 119.1(4) . . ?
C25 C19 N4 119.9(4) . . ?
C13 C20 H20 119.6 . . ?
C54 C20 C13 120.8(5) . . ?
C54 C20 H20 119.6 . . ?
C19 C21 H21 119.5 . . ?
C47 C21 C19 121.0(4) . . ?
C47 C21 H21 119.5 . . ?
C44 C22 C23 116.7(6) . . ?
C60 C22 C23 123.9(5) . . ?
C60 C22 C44 119.0(5) . . ?
N16 C23 C22 126.5(5) . . ?
N16 C23 H23 116.8 . . ?
C22 C23 H23 116.8 . . ?
C28 C24 H24 119.8 . . ?
C28 C24 C31 120.4(5) . . ?
C31 C24 H24 119.8 . . ?
C10 C25 C19 120.8(4) . . ?
C10 C25 H25 119.6 . . ?
C19 C25 H25 119.6 . . ?
O29 C26 C56 118.4(5) . . ?
O29 C26 C64 124.5(4) . . ?
C64 C26 C56 117.0(4) . . ?
C34 C27 H27 120.4 . . ?
C34 C27 C41 119.3(6) . . ?
C41 C27 H27 120.4 . . ?
C7 C28 H28 119.9 . . ?
C24 C28 C7 120.3(4) . . ?
C24 C28 H28 119.9 . . ?
C26 O29 Co1 126.8(3) . . ?
C41 C30 N3 117.4(4) . . ?
C41 C30 C51 119.6(5) . . ?
C51 C30 N3 123.0(5) . . ?
C24 C31 O12 116.2(4) . . ?
C38 C31 O12 123.5(4) . . ?
C38 C31 C24 120.2(5) . . ?
N9 C32 H32 116.1 . . ?
N9 C32 C64 127.8(5) . . ?
C64 C32 H32 116.1 . . ?
O15 C33 C52 123.3(5) . . ?
O15 C33 C55 118.7(5) . . ?
C55 C33 C52 117.9(5) . . ?
C27 C34 O17 119.9(6) . . ?
C27 C34 C37 119.9(5) . . ?
C37 C34 O17 120.1(6) . . ?
C11 C35 H35 119.6 . . ?
C42 C35 C11 120.8(5) . . ?
C42 C35 H35 119.6 . . ?
C18 C36 N9 120.2(4) . . ?
C45 C36 N9 120.1(5) . . ?
C45 C36 C18 119.7(5) . . ?
C34 C37 H37 119.8 . . ?
C51 C37 C34 120.3(6) . . ?
C51 C37 H37 119.8 . . ?
C14 C38 H38 120.3 . . ?
C31 C38 C14 119.4(4) . . ?
C31 C38 H38 120.3 . . ?
O17 C39 C10 117.7(4) . . ?
O17 C39 C47 122.7(5) . . ?
C47 C39 C10 119.6(5) . . ?
N3 C40 H40 116.6 . . ?
N3 C40 C52 126.9(5) . . ?
C52 C40 H40 116.6 . . ?
C27 C41 H41 119.7 . . ?
C30 C41 C27 120.6(5) . . ?
C30 C41 H41 119.7 . . ?
C35 C42 H42 119.5 . . ?
C35 C42 C54 120.9(5) . . ?
C54 C42 H42 119.5 . . ?
C50 C43 O12 119.5(5) . . ?
C50 C43 C58 120.3(5) . . ?
C58 C43 O12 120.1(5) . . ?
C22 C44 H44 119.0 . . ?
C63 C44 C22 122.1(7) . . ?
C63 C44 H44 119.0 . . ?
C36 C45 H45 120.0 . . ?
C36 C45 C58 120.0(5) . . ?
C58 C45 H45 120.0 . . ?
C53 C46 H46 119.1 . . ?
C53 C46 C63 121.8(6) . . ?
C63 C46 H46 119.1 . . ?
C21 C47 C39 119.9(4) . . ?
C21 C47 H47 120.0 . . ?
C39 C47 H47 120.0 . . ?
C61 C48 H48 120.5 . . ?
C62 C48 H48 120.5 . . ?
C62 C48 C61 119.0(5) . . ?
C55 C49 H49 119.4 . . ?
C59 C49 H49 119.4 . . ?
C59 C49 C55 121.3(6) . . ?
C18 C50 H50 120.1 . . ?
C43 C50 C18 119.7(5) . . ?
C43 C50 H50 120.1 . . ?
C30 C51 H51 119.9 . . ?
C37 C51 C30 120.2(6) . . ?
C37 C51 H51 119.9 . . ?
C33 C52 C40 122.2(5) . . ?
C57 C52 C33 118.3(5) . . ?
C57 C52 C40 119.2(5) . . ?
C46 C53 H53 119.4 . . ?
C46 C53 C60 121.1(6) . . ?
C60 C53 H53 119.4 . . ?
C20 C54 C42 120.0(5) . . ?
C20 C54 H54 120.0 . . ?
C42 C54 H54 120.0 . . ?
C33 C55 H55 119.4 . . ?
C49 C55 C33 121.2(6) . . ?
C49 C55 H55 119.4 . . ?
C26 C56 H56 119.1 . . ?
C61 C56 C26 121.7(5) . . ?
C61 C56 H56 119.1 . . ?
C52 C57 H57 119.0 . . ?
C59 C57 C52 121.9(6) . . ?
C59 C57 H57 119.0 . . ?
C43 C58 C45 120.1(5) . . ?
C43 C58 H58 120.0 . . ?
C45 C58 H58 120.0 . . ?
C49 C59 H59 120.4 . . ?
C57 C59 C49 119.2(6) . . ?
C57 C59 H59 120.4 . . ?
O5 C60 C22 123.2(5) . . ?
O5 C60 C53 119.1(5) . . ?
C53 C60 C22 117.8(5) . . ?
C48 C61 H61 119.5 . . ?
C56 C61 C48 121.0(5) . . ?
C56 C61 H61 119.5 . . ?
C48 C62 H62 119.0 . . ?
C48 C62 C64 122.1(5) . . ?
C64 C62 H62 119.0 . . ?
C44 C63 C46 118.2(6) . . ?
C44 C63 H63 120.9 . . ?
C46 C63 H63 120.9 . . ?
C26 C64 C32 123.9(4) . . ?
C62 C64 C26 119.2(4) . . ?
C62 C64 C32 116.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N4 C8 C13 -2.9(6) . . . . ?
Co1 N4 C19 C21 -131.3(4) . . . . ?
Co1 N4 C19 C25 47.1(5) . . . . ?
Co1 O6 C11 C13 8.3(7) . . . . ?
Co1 O6 C11 C35 -172.8(4) . . . . ?
Co1 N9 C32 C64 3.0(8) . . . . ?
Co1 N9 C36 C18 -128.9(4) . . . . ?
Co1 N9 C36 C45 50.3(6) . . . . ?
Co2 N3 C30 C41 35.6(6) . . . . ?
Co2 N3 C30 C51 -143.1(4) . . . . ?
Co2 N3 C40 C52 -8.4(8) . . . . ?
Co2 O5 C60 C22 -5.1(7) . . . . ?
Co2 O5 C60 C53 175.9(4) . . . . ?
Co2 O15 C33 C52 22.0(7) . . . . ?
Co2 O15 C33 C55 -162.5(4) . . . . ?
Co2 N16 C23 C22 4.8(7) . . . . ?
N3 Co2 O5 C60 130.1(4) . . . . ?
N3 Co2 O15 C33 -32.3(4) . . . . ?
N3 Co2 N16 C7 16.5(4) . . . . ?
N3 Co2 N16 C23 -163.5(4) . . . . ?
N3 C30 C41 C27 179.3(5) . . . . ?
N3 C30 C51 C37 -178.7(5) . . . . ?
N3 C40 C52 C33 -12.6(9) . . . . ?
N3 C40 C52 C57 174.1(6) . . . . ?
N4 Co1 O6 C11 -11.2(4) . . . . ?
N4 Co1 N9 C32 -147.9(4) . . . . ?
N4 Co1 N9 C36 32.9(4) . . . . ?
N4 Co1 O29 C26 117.7(5) . . . . ?
N4 C8 C13 C11 -3.4(7) . . . . ?
N4 C8 C13 C20 178.3(5) . . . . ?
N4 C19 C21 C47 -179.3(4) . . . . ?
N4 C19 C25 C10 178.6(5) . . . . ?
O5 Co2 N3 C30 -61.5(5) . . . . ?
O5 Co2 N3 C40 120.1(4) . . . . ?
O5 Co2 O15 C33 178.8(4) . . . . ?
O5 Co2 N16 C7 168.9(3) . . . . ?
O5 Co2 N16 C23 -11.2(4) . . . . ?
O6 Co1 N4 C8 8.2(4) . . . . ?
O6 Co1 N4 C19 -176.3(3) . . . . ?
O6 Co1 N9 C32 99.9(4) . . . . ?
O6 Co1 N9 C36 -79.3(4) . . . . ?
O6 Co1 O29 C26 -139.7(5) . . . . ?
O6 C11 C13 C8 0.7(7) . . . . ?
O6 C11 C13 C20 179.0(5) . . . . ?
O6 C11 C35 C42 -179.0(5) . . . . ?
C7 C14 C38 C31 0.1(8) . . . . ?
C7 N16 C23 C22 -175.2(5) . . . . ?
C8 N4 C19 C21 44.5(6) . . . . ?
C8 N4 C19 C25 -137.1(4) . . . . ?
C8 C13 C20 C54 178.8(5) . . . . ?
N9 Co1 N4 C8 -136.7(4) . . . . ?
N9 Co1 N4 C19 38.8(3) . . . . ?
N9 Co1 O6 C11 103.0(4) . . . . ?
N9 Co1 O29 C26 3.2(6) . . . . ?
N9 C32 C64 C26 -0.2(9) . . . . ?
N9 C32 C64 C62 -179.2(5) . . . . ?
N9 C36 C45 C58 178.6(5) . . . . ?
C10 C39 C47 C21 -0.4(8) . . . . ?
C11 C13 C20 C54 0.4(8) . . . . ?
C11 C35 C42 C54 -0.4(9) . . . . ?
O12 C31 C38 C14 177.0(5) . . . . ?
O12 C43 C50 C18 176.0(5) . . . . ?
O12 C43 C58 C45 -175.8(5) . . . . ?
C13 C11 C35 C42 -0.1(8) . . . . ?
C13 C20 C54 C42 -0.9(10) . . . . ?
C14 C7 N16 Co2 -124.7(4) . . . . ?
C14 C7 N16 C23 55.3(6) . . . . ?
C14 C7 C28 C24 -0.7(8) . . . . ?
O15 Co2 N3 C30 -156.6(4) . . . . ?
O15 Co2 N3 C40 25.1(5) . . . . ?
O15 Co2 O5 C60 -134.7(4) . . . . ?
O15 Co2 N16 C7 -93.9(4) . . . . ?
O15 Co2 N16 C23 86.1(5) . . . . ?
O15 C33 C52 C40 5.7(8) . . . . ?
O15 C33 C52 C57 179.1(6) . . . . ?
O15 C33 C55 C49 179.4(6) . . . . ?
N16 Co2 N3 C30 54.9(4) . . . . ?
N16 Co2 N3 C40 -123.5(4) . . . . ?
N16 Co2 O5 C60 11.8(4) . . . . ?
N16 Co2 O15 C33 80.8(5) . . . . ?
N16 C7 C14 C38 178.3(4) . . . . ?
N16 C7 C28 C24 -178.5(5) . . . . ?
O17 C34 C37 C51 179.2(5) . . . . ?
O17 C39 C47 C21 178.6(5) . . . . ?
C18 C36 C45 C58 -2.1(8) . . . . ?
C19 N4 C8 C13 -178.6(4) . . . . ?
C19 C21 C47 C39 -0.6(8) . . . . ?
C21 C19 C25 C10 -2.9(7) . . . . ?
C22 C44 C63 C46 0.9(10) . . . . ?
C23 C22 C44 C63 -173.6(6) . . . . ?
C23 C22 C60 O5 -6.3(8) . . . . ?
C23 C22 C60 C53 172.7(5) . . . . ?
C24 C31 C38 C14 -0.6(8) . . . . ?
C25 C10 C39 O17 -179.3(5) . . . . ?
C25 C10 C39 C47 -0.2(8) . . . . ?
C25 C19 C21 C47 2.3(7) . . . . ?
C26 C56 C61 C48 -1.3(11) . . . . ?
C27 C34 C37 C51 -1.4(9) . . . . ?
C28 C7 C14 C38 0.5(7) . . . . ?
C28 C7 N16 Co2 53.1(6) . . . . ?
C28 C7 N16 C23 -126.9(5) . . . . ?
C28 C24 C31 O12 -177.4(5) . . . . ?
C28 C24 C31 C38 0.3(8) . . . . ?
O29 Co1 N4 C8 110.7(4) . . . . ?
O29 Co1 N4 C19 -73.7(4) . . . . ?
O29 Co1 O6 C11 -152.9(4) . . . . ?
O29 Co1 N9 C32 -3.8(4) . . . . ?
O29 Co1 N9 C36 177.0(4) . . . . ?
O29 C26 C56 C61 -178.0(6) . . . . ?
O29 C26 C64 C32 -0.8(9) . . . . ?
O29 C26 C64 C62 178.2(6) . . . . ?
C30 N3 C40 C52 173.2(5) . . . . ?
C31 O12 C43 C50 78.4(6) . . . . ?
C31 O12 C43 C58 -105.6(6) . . . . ?
C31 C24 C28 C7 0.3(8) . . . . ?
C32 N9 C36 C18 51.9(7) . . . . ?
C32 N9 C36 C45 -128.9(5) . . . . ?
C33 C52 C57 C59 -0.9(10) . . . . ?
C34 O17 C39 C10 -155.7(6) . . . . ?
C34 O17 C39 C47 25.3(8) . . . . ?
C34 C27 C41 C30 -0.4(9) . . . . ?
C34 C37 C51 C30 -1.0(9) . . . . ?
C35 C11 C13 C8 -178.1(4) . . . . ?
C35 C11 C13 C20 0.1(7) . . . . ?
C35 C42 C54 C20 0.9(10) . . . . ?
C36 N9 C32 C64 -177.8(5) . . . . ?
C36 C18 C50 C43 -1.3(8) . . . . ?
C36 C45 C58 C43 0.8(8) . . . . ?
C39 C10 C25 C19 1.9(8) . . . . ?
C39 O17 C34 C27 -106.4(6) . . . . ?
C39 O17 C34 C37 73.0(7) . . . . ?
C40 N3 C30 C41 -146.0(5) . . . . ?
C40 N3 C30 C51 35.4(7) . . . . ?
C40 C52 C57 C59 172.7(6) . . . . ?
C41 C27 C34 O17 -178.6(5) . . . . ?
C41 C27 C34 C37 2.1(9) . . . . ?
C41 C30 C51 C37 2.7(9) . . . . ?
C43 O12 C31 C24 -151.5(5) . . . . ?
C43 O12 C31 C38 30.8(7) . . . . ?
C44 C22 C23 N16 179.9(5) . . . . ?
C44 C22 C60 O5 180.0(5) . . . . ?
C44 C22 C60 C53 -1.0(7) . . . . ?
C46 C53 C60 O5 178.9(5) . . . . ?
C46 C53 C60 C22 -0.1(8) . . . . ?
C48 C62 C64 C26 0.8(9) . . . . ?
C48 C62 C64 C32 179.9(6) . . . . ?
C50 C18 C36 N9 -178.4(5) . . . . ?
C50 C18 C36 C45 2.3(8) . . . . ?
C50 C43 C58 C45 0.3(8) . . . . ?
C51 C30 C41 C27 -2.0(8) . . . . ?
C52 C33 C55 C49 -4.8(9) . . . . ?
C52 C57 C59 C49 -0.6(11) . . . . ?
C53 C46 C63 C44 -2.1(10) . . . . ?
C55 C33 C52 C40 -169.9(5) . . . . ?
C55 C33 C52 C57 3.5(8) . . . . ?
C55 C49 C59 C57 -0.7(11) . . . . ?
C56 C26 O29 Co1 178.4(5) . . . . ?
C56 C26 C64 C32 179.3(6) . . . . ?
C56 C26 C64 C62 -1.7(8) . . . . ?
C58 C43 C50 C18 0.0(8) . . . . ?
C59 C49 C55 C33 3.5(10) . . . . ?
C60 C22 C23 N16 6.0(8) . . . . ?
C60 C22 C44 C63 0.6(9) . . . . ?
C61 C48 C62 C64 -0.1(10) . . . . ?
C62 C48 C61 C56 0.3(10) . . . . ?
C63 C46 C53 C60 1.7(9) . . . . ?
C64 C26 O29 Co1 -1.5(9) . . . . ?
C64 C26 C56 C61 1.9(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.567 0.842 343.2 10.4 ?
2 0.250 -0.037 0.342 343.2 10.4 ?
3 0.750 -0.006 0.658 343.2 10.7 ?
4 0.750 -0.065 0.158 343.2 10.7 ?

_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_Compound7.DMSO
_database_code_depnum_ccdc_archive 'CCDC 986525'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
_audit_creation_date             2015-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C52 H36 Cu2 N4 O6, C2 H5.5 O S'
_chemical_formula_sum            'C54 H42 Cu2 N4 O7 S'
_chemical_formula_weight         1018.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   26.2828(4)
_cell_length_b                   12.25878(17)
_cell_length_c                   28.8218(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9286.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    17781
_cell_measurement_theta_min      3.1770
_cell_measurement_theta_max      27.0830
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_min  0.74552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10072
_diffrn_reflns_theta_full        27.36
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         3.19
_diffrn_ambient_temperature      295.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                7835
_reflns_number_total             10072
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         10072
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.117
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0720P)²+2.9530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C69) = Uanis(C69A)
Uanis(C68) = Uanis(C68A)
3. Others
 Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C68A)=1-FVAR(1)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 FVAR(1)
 Fixed Sof: S1A(0.5) S1B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C15(H15), C17(H17), C23(H23), C24(H24), C25(H25), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C51(H51),
 C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
  C61(H61), C63(H63), C64(H64), C66(H66), C67(H67)
4.b Idealised Me refined as rotating group:
 C69(H69A,H69B,H69C), C68(H68A,H68B,H68C), C69A(H69D,H69E,H69F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cu1 Cu 0.685321(10) 0.80221(2) 0.500005(10) 0.03706(9) Uani 1 d . . .
Cu2 Cu 0.501613(10) 1.17906(2) 0.163299(10) 0.03807(9) Uani 1 d . . .
O1 O 0.74822(6) 0.75773(15) 0.52575(7) 0.0563(5) Uani 1 d . . .
O2 O 0.64813(6) 0.73187(14) 0.54803(5) 0.0435(4) Uani 1 d . . .
O3 O 0.50602(6) 1.27620(15) 0.11173(6) 0.0491(4) Uani 1 d . . .
O4 O 0.44892(7) 1.10162(14) 0.13338(6) 0.0486(4) Uani 1 d . . .
O5 O 0.67799(8) 0.86097(17) 0.26683(6) 0.0660(6) Uani 1 d . . .
O6 O 0.58803(7) 1.24490(13) 0.38442(6) 0.0551(5) Uani 1 d . . .
N4 N 0.57439(7) 1.19986(15) 0.17814(7) 0.0381(4) Uani 1 d . . .
N10 N 0.63522(7) 0.76964(14) 0.45210(6) 0.0332(4) Uani 1 d . . .
N11 N 0.71093(7) 0.94378(14) 0.47703(7) 0.0368(4) Uani 1 d . . .
N21 N 0.47452(7) 1.14873(15) 0.22617(6) 0.0374(4) Uani 1 d . . .
C7 C 0.59838(9) 1.2878(2) 0.16672(8) 0.0418(5) Uani 1 d . . .
H7 H 0.6312 1.2961 0.1782 0.050 Uiso 1 calc . . R
C9 C 0.54116(9) 1.11300(18) 0.33872(8) 0.0408(5) Uani 1 d . . .
H9 H 0.5467 1.0586 0.3606 0.049 Uiso 1 calc . . R
C12 C 0.60060(9) 0.70062(17) 0.54641(8) 0.0364(5) Uani 1 d . . .
C14 C 0.79720(9) 0.91525(19) 0.50548(8) 0.0390(5) Uani 1 d . . .
C15 C 0.59031(8) 0.72961(17) 0.46107(8) 0.0332(4) Uani 1 d . . .
H15 H 0.5686 0.7199 0.4359 0.040 Uiso 1 calc . . R
C17 C 0.55311(10) 1.29613(18) 0.31263(9) 0.0463(6) Uani 1 d . . .
H17 H 0.5670 1.3652 0.3170 0.056 Uiso 1 calc . . R
C18 C 0.53537(9) 1.36156(19) 0.11025(8) 0.0415(5) Uani 1 d . . .
C19 C 0.64584(8) 0.79539(16) 0.40485(7) 0.0321(4) Uani 1 d . . .
C20 C 0.56134(9) 1.21529(18) 0.34502(8) 0.0388(5) Uani 1 d . . .
C22 C 0.50353(8) 1.17178(18) 0.26694(8) 0.0354(5) Uani 1 d . . .
C23 C 0.42990(9) 1.10643(19) 0.23286(9) 0.0432(5) Uani 1 d . . .
H23 H 0.4191 1.1020 0.2635 0.052 Uiso 1 calc . . R
C24 C 0.51269(9) 1.09176(18) 0.29964(8) 0.0418(5) Uani 1 d . . .
H24 H 0.4994 1.0223 0.2952 0.050 Uiso 1 calc . . R
C25 C 0.69196(8) 0.76620(19) 0.38552(8) 0.0401(5) Uani 1 d . . .
H25 H 0.7163 0.7312 0.4036 0.048 Uiso 1 calc . . R
C26 C 0.60113(8) 1.11588(19) 0.20256(8) 0.0390(5) Uani 1 d . . .
C27 C 0.57125(9) 0.69932(17) 0.50541(8) 0.0355(5) Uani 1 d . . .
C28 C 0.66618(9) 0.84204(19) 0.31295(8) 0.0416(5) Uani 1 d . . .
C29 C 0.39545(9) 1.0660(2) 0.19889(10) 0.0457(6) Uani 1 d . . .
C30 C 0.65144(10) 0.9465(2) 0.24584(8) 0.0510(6) Uani 1 d . . .
C31 C 0.84513(9) 0.9671(2) 0.50772(9) 0.0479(6) Uani 1 d . . .
H31 H 0.8488 1.0362 0.4948 0.057 Uiso 1 calc . . R
C32 C 0.70216(9) 0.7888(2) 0.33936(9) 0.0445(6) Uani 1 d . . .
H32 H 0.7330 0.7681 0.3263 0.053 Uiso 1 calc . . R
C33 C 0.79111(9) 0.80995(19) 0.52495(9) 0.0419(5) Uani 1 d . . .
C34 C 0.49849(10) 0.6296(3) 0.54749(10) 0.0568(7) Uani 1 d . . .
H34 H 0.4648 0.6066 0.5481 0.068 Uiso 1 calc . . R
C35 C 0.57682(10) 0.6640(2) 0.58754(9) 0.0491(6) Uani 1 d . . .
H35 H 0.5953 0.6625 0.6151 0.059 Uiso 1 calc . . R
C36 C 0.88597(9) 0.9194(2) 0.52807(10) 0.0528(6) Uani 1 d . . .
H36 H 0.9171 0.9551 0.5294 0.063 Uiso 1 calc . . R
C37 C 0.67875(8) 1.01832(17) 0.45222(8) 0.0358(5) Uani 1 d . . .
C38 C 0.60103(10) 1.1209(2) 0.44740(9) 0.0489(6) Uani 1 d . . .
H38 H 0.5698 1.1409 0.4599 0.059 Uiso 1 calc . . R
C39 C 0.62010(9) 0.8722(2) 0.33204(8) 0.0402(5) Uani 1 d . . .
H39 H 0.5959 0.9079 0.3140 0.048 Uiso 1 calc . . R
C40 C 0.58686(10) 1.0094(2) 0.19480(9) 0.0498(6) Uani 1 d . . .
H40 H 0.5601 0.9946 0.1747 0.060 Uiso 1 calc . . R
C41 C 0.66324(10) 1.1359(2) 0.38727(9) 0.0470(6) Uani 1 d . . .
H41 H 0.6736 1.1661 0.3592 0.056 Uiso 1 calc . . R
C42 C 0.61725(10) 1.16456(18) 0.40614(9) 0.0439(6) Uani 1 d . . .
C43 C 0.40710(9) 1.06219(18) 0.15115(10) 0.0443(6) Uani 1 d . . .
C44 C 0.69407(9) 1.0621(2) 0.41008(9) 0.0447(6) Uani 1 d . . .
H44 H 0.7251 1.0418 0.3972 0.054 Uiso 1 calc . . R
C45 C 0.61015(8) 0.84919(18) 0.37786(8) 0.0363(5) Uani 1 d . . .
H45 H 0.5792 0.8699 0.3908 0.044 Uiso 1 calc . . R
C46 C 0.61176(11) 0.9246(2) 0.21645(9) 0.0553(7) Uani 1 d . . .
H46 H 0.6017 0.8529 0.2111 0.066 Uiso 1 calc . . R
C47 C 0.52038(9) 0.6629(2) 0.50698(9) 0.0466(6) Uani 1 d . . .
H47 H 0.5013 0.6614 0.4798 0.056 Uiso 1 calc . . R
C48 C 0.63199(9) 1.0465(2) 0.47015(9) 0.0459(6) Uani 1 d . . .
H48 H 0.6210 1.0152 0.4978 0.055 Uiso 1 calc . . R
C49 C 0.64041(10) 1.1373(2) 0.23333(10) 0.0539(7) Uani 1 d . . .
H49 H 0.6497 1.2090 0.2397 0.065 Uiso 1 calc . . R
C51 C 0.66575(11) 1.0523(2) 0.25459(10) 0.0581(7) Uani 1 d . . .
H51 H 0.6925 1.0666 0.2748 0.070 Uiso 1 calc . . R
C52 C 0.37191(11) 1.0085(2) 0.12147(11) 0.0574(7) Uani 1 d . . .
H52 H 0.3787 1.0036 0.0899 0.069 Uiso 1 calc . . R
C53 C 0.75719(8) 0.97459(19) 0.48365(9) 0.0407(5) Uani 1 d . . .
H53 H 0.7655 1.0439 0.4729 0.049 Uiso 1 calc . . R
C54 C 0.57927(9) 1.37370(19) 0.13806(9) 0.0429(5) Uani 1 d . . .
C55 C 0.52472(11) 1.4453(2) 0.07799(10) 0.0552(7) Uani 1 d . . .
H55 H 0.4972 1.4379 0.0580 0.066 Uiso 1 calc . . R
C56 C 0.52412(9) 1.27420(18) 0.27358(8) 0.0404(5) Uani 1 d . . .
H56 H 0.5185 1.3287 0.2517 0.049 Uiso 1 calc . . R
C57 C 0.83454(10) 0.7623(2) 0.54546(10) 0.0541(7) Uani 1 d . . .
H57 H 0.8320 0.6928 0.5583 0.065 Uiso 1 calc . . R
C58 C 0.88021(10) 0.8157(2) 0.54696(11) 0.0566(7) Uani 1 d . . .
H58 H 0.9080 0.7820 0.5609 0.068 Uiso 1 calc . . R
C59 C 0.52726(10) 0.6307(2) 0.58758(10) 0.0556(7) Uani 1 d . . .
H59 H 0.5125 0.6082 0.6153 0.067 Uiso 1 calc . . R
C60 C 0.59635(13) 1.5498(2) 0.10327(12) 0.0703(9) Uani 1 d . . .
H60 H 0.6159 1.6129 0.1013 0.084 Uiso 1 calc . . R
C61 C 0.60935(11) 1.4690(2) 0.13367(11) 0.0595(7) Uani 1 d . . .
H61 H 0.6384 1.4767 0.1518 0.071 Uiso 1 calc . . R
C63 C 0.34918(10) 1.0208(3) 0.21499(12) 0.0649(8) Uani 1 d . . .
H63 H 0.3412 1.0252 0.2464 0.078 Uiso 1 calc . . R
C64 C 0.55433(12) 1.5372(2) 0.07565(11) 0.0652(8) Uani 1 d . . .
H64 H 0.5457 1.5922 0.0549 0.078 Uiso 1 calc . . R
C66 C 0.31608(11) 0.9708(3) 0.18526(15) 0.0761(10) Uani 1 d . . .
H66 H 0.2857 0.9417 0.1962 0.091 Uiso 1 calc . . R
C67 C 0.32832(11) 0.9640(2) 0.13888(14) 0.0685(9) Uani 1 d . . .
H67 H 0.3062 0.9281 0.1188 0.082 Uiso 1 calc . . R
S1A S 0.23530(10) 0.8712(4) 0.33405(9) 0.1556(16) Uani 0.50 d A 2 .
S1B S 0.26331(11) 0.8457(5) 0.35518(12) 0.201(3) Uani 0.50 d A 1 .
O7 O 0.28167(12) 0.8891(5) 0.31045(13) 0.177(2) Uani 1 d . . .
C69 C 0.2255(5) 0.9266(10) 0.3860(3) 0.158(4) Uani 0.832(18) d A 1 .
H69A H 0.2455 0.9676 0.4077 0.237 Uiso 0.832(18) calc A 1 GR
H69B H 0.2011 0.8831 0.4025 0.237 Uiso 0.832(18) calc A 1 GR
H69C H 0.2080 0.9758 0.3655 0.237 Uiso 0.832(18) calc A 1 GR
C68 C 0.2208(6) 0.7439(11) 0.3480(5) 0.222(7) Uani 0.832(18) d A 1 .
H68A H 0.1871 0.7713 0.3532 0.334 Uiso 0.832(18) calc A 1 GR
H68B H 0.2279 0.6866 0.3698 0.334 Uiso 0.832(18) calc A 1 GR
H68C H 0.2233 0.7158 0.3170 0.334 Uiso 0.832(18) calc A 1 GR
C69A C 0.249(2) 0.977(5) 0.3836(17) 0.158(4) Uani 0.168(18) d A 2 .
H69D H 0.2477 0.9408 0.4131 0.237 Uiso 0.168(18) calc A 2 GR
H69E H 0.2234 1.0334 0.3829 0.237 Uiso 0.168(18) calc A 2 GR
H69F H 0.2818 1.0089 0.3792 0.237 Uiso 0.168(18) calc A 2 GR
C68A C 0.253(3) 0.707(6) 0.368(3) 0.222(7) Uani 0.168(18) d A 2 .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.8922(17) . ?
Cu1 O2 1.9012(16) . ?
Cu1 N10 1.9492(17) . ?
Cu1 N11 1.9757(18) . ?
Cu2 O3 1.9081(17) . ?
Cu2 O4 1.8876(16) . ?
Cu2 N4 1.9766(19) . ?
Cu2 N21 1.9822(19) . ?
O1 C33 1.296(3) . ?
O2 C12 1.307(3) . ?
O3 C18 1.301(3) . ?
O4 C43 1.305(3) . ?
O5 C28 1.385(3) . ?
O5 C30 1.397(3) . ?
O6 C20 1.383(3) . ?
O6 C42 1.397(3) . ?
N4 C7 1.292(3) . ?
N4 C26 1.432(3) . ?
N10 C15 1.304(3) . ?
N10 C19 1.426(3) . ?
N11 C37 1.436(3) . ?
N11 C53 1.288(3) . ?
N21 C22 1.429(3) . ?
N21 C23 1.297(3) . ?
C7 H7 0.9300 . ?
C7 C54 1.429(3) . ?
C9 H9 0.9300 . ?
C9 C20 1.374(3) . ?
C9 C24 1.377(3) . ?
C12 C27 1.411(3) . ?
C12 C35 1.414(3) . ?
C14 C31 1.413(3) . ?
C14 C33 1.417(3) . ?
C14 C53 1.425(3) . ?
C15 H15 0.9300 . ?
C15 C27 1.422(3) . ?
C17 H17 0.9300 . ?
C17 C20 1.379(3) . ?
C17 C56 1.386(3) . ?
C18 C54 1.413(3) . ?
C18 C55 1.413(3) . ?
C19 C25 1.381(3) . ?
C19 C45 1.386(3) . ?
C22 C24 1.382(3) . ?
C22 C56 1.380(3) . ?
C23 H23 0.9300 . ?
C23 C29 1.423(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C32 1.385(3) . ?
C26 C40 1.376(3) . ?
C26 C49 1.386(3) . ?
C27 C47 1.411(3) . ?
C28 C32 1.379(3) . ?
C28 C39 1.381(3) . ?
C29 C43 1.410(4) . ?
C29 C63 1.415(4) . ?
C30 C46 1.370(4) . ?
C30 C51 1.373(4) . ?
C31 H31 0.9300 . ?
C31 C36 1.356(3) . ?
C32 H32 0.9300 . ?
C33 C57 1.412(3) . ?
C34 H34 0.9300 . ?
C34 C47 1.364(4) . ?
C34 C59 1.381(4) . ?
C35 H35 0.9300 . ?
C35 C59 1.365(4) . ?
C36 H36 0.9300 . ?
C36 C58 1.391(4) . ?
C37 C44 1.388(3) . ?
C37 C48 1.377(3) . ?
C38 H38 0.9300 . ?
C38 C42 1.372(4) . ?
C38 C48 1.387(3) . ?
C39 H39 0.9300 . ?
C39 C45 1.375(3) . ?
C40 H40 0.9300 . ?
C40 C46 1.378(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.371(4) . ?
C41 C44 1.381(3) . ?
C43 C52 1.422(3) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C49 C51 1.380(4) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C52 C67 1.364(4) . ?
C53 H53 0.9300 . ?
C54 C61 1.416(4) . ?
C55 H55 0.9300 . ?
C55 C64 1.371(4) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C57 C58 1.368(4) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C60 C61 1.366(4) . ?
C60 C64 1.370(5) . ?
C61 H61 0.9300 . ?
C63 H63 0.9300 . ?
C63 C66 1.366(4) . ?
C64 H64 0.9300 . ?
C66 H66 0.9300 . ?
C66 C67 1.377(5) . ?
C67 H67 0.9300 . ?
S1A O7 1.413(4) . ?
S1A C69A 1.96(6) . ?
S1B O7 1.476(5) . ?
S1B C69 1.661(9) . ?
S1B C68 1.688(13) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69A H69D 0.9600 . ?
C69A H69E 0.9600 . ?
C69A H69F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 91.90(7) . . ?
O1 Cu1 N10 143.99(9) . . ?
O1 Cu1 N11 94.98(7) . . ?
O2 Cu1 N10 94.33(7) . . ?
O2 Cu1 N11 144.84(8) . . ?
N10 Cu1 N11 99.94(7) . . ?
O3 Cu2 N4 91.68(7) . . ?
O3 Cu2 N21 148.32(8) . . ?
O4 Cu2 O3 90.14(7) . . ?
O4 Cu2 N4 150.90(8) . . ?
O4 Cu2 N21 93.43(8) . . ?
N4 Cu2 N21 100.02(8) . . ?
C33 O1 Cu1 127.62(15) . . ?
C12 O2 Cu1 126.74(14) . . ?
C18 O3 Cu2 124.30(15) . . ?
C43 O4 Cu2 128.66(16) . . ?
C28 O5 C30 115.42(18) . . ?
C20 O6 C42 117.50(17) . . ?
C7 N4 Cu2 121.67(16) . . ?
C7 N4 C26 119.1(2) . . ?
C26 N4 Cu2 119.25(15) . . ?
C15 N10 Cu1 123.24(15) . . ?
C15 N10 C19 116.73(18) . . ?
C19 N10 Cu1 119.94(13) . . ?
C37 N11 Cu1 121.69(13) . . ?
C53 N11 Cu1 121.99(15) . . ?
C53 N11 C37 116.32(18) . . ?
C22 N21 Cu2 121.53(14) . . ?
C23 N21 Cu2 122.39(16) . . ?
C23 N21 C22 116.1(2) . . ?
N4 C7 H7 116.9 . . ?
N4 C7 C54 126.2(2) . . ?
C54 C7 H7 116.9 . . ?
C20 C9 H9 120.3 . . ?
C20 C9 C24 119.4(2) . . ?
C24 C9 H9 120.3 . . ?
O2 C12 C27 123.7(2) . . ?
O2 C12 C35 119.1(2) . . ?
C27 C12 C35 117.2(2) . . ?
C31 C14 C33 119.5(2) . . ?
C31 C14 C53 116.6(2) . . ?
C33 C14 C53 123.8(2) . . ?
N10 C15 H15 116.7 . . ?
N10 C15 C27 126.5(2) . . ?
C27 C15 H15 116.7 . . ?
C20 C17 H17 120.1 . . ?
C20 C17 C56 119.8(2) . . ?
C56 C17 H17 120.1 . . ?
O3 C18 C54 123.4(2) . . ?
O3 C18 C55 119.2(2) . . ?
C54 C18 C55 117.3(2) . . ?
C25 C19 N10 119.98(19) . . ?
C25 C19 C45 119.4(2) . . ?
C45 C19 N10 120.6(2) . . ?
C9 C20 O6 123.0(2) . . ?
C9 C20 C17 120.4(2) . . ?
C17 C20 O6 116.5(2) . . ?
C24 C22 N21 120.9(2) . . ?
C56 C22 N21 120.2(2) . . ?
C56 C22 C24 118.9(2) . . ?
N21 C23 H23 116.1 . . ?
N21 C23 C29 127.8(2) . . ?
C29 C23 H23 116.1 . . ?
C9 C24 C22 121.2(2) . . ?
C9 C24 H24 119.4 . . ?
C22 C24 H24 119.4 . . ?
C19 C25 H25 119.8 . . ?
C19 C25 C32 120.4(2) . . ?
C32 C25 H25 119.8 . . ?
C40 C26 N4 117.9(2) . . ?
C40 C26 C49 119.1(2) . . ?
C49 C26 N4 123.0(2) . . ?
C12 C27 C15 123.8(2) . . ?
C47 C27 C12 119.7(2) . . ?
C47 C27 C15 116.4(2) . . ?
C32 C28 O5 117.1(2) . . ?
C32 C28 C39 120.6(2) . . ?
C39 C28 O5 122.3(2) . . ?
C43 C29 C23 123.0(2) . . ?
C43 C29 C63 119.6(2) . . ?
C63 C29 C23 117.2(3) . . ?
C46 C30 O5 120.0(3) . . ?
C46 C30 C51 120.5(2) . . ?
C51 C30 O5 119.5(3) . . ?
C14 C31 H31 119.0 . . ?
C36 C31 C14 122.1(2) . . ?
C36 C31 H31 119.0 . . ?
C25 C32 H32 120.3 . . ?
C28 C32 C25 119.5(2) . . ?
C28 C32 H32 120.3 . . ?
O1 C33 C14 123.7(2) . . ?
O1 C33 C57 119.4(2) . . ?
C57 C33 C14 116.8(2) . . ?
C47 C34 H34 120.6 . . ?
C47 C34 C59 118.8(2) . . ?
C59 C34 H34 120.6 . . ?
C12 C35 H35 119.4 . . ?
C59 C35 C12 121.2(2) . . ?
C59 C35 H35 119.4 . . ?
C31 C36 H36 120.7 . . ?
C31 C36 C58 118.5(2) . . ?
C58 C36 H36 120.7 . . ?
C44 C37 N11 120.7(2) . . ?
C48 C37 N11 119.9(2) . . ?
C48 C37 C44 119.4(2) . . ?
C42 C38 H38 120.5 . . ?
C42 C38 C48 118.9(2) . . ?
C48 C38 H38 120.5 . . ?
C28 C39 H39 120.2 . . ?
C45 C39 C28 119.6(2) . . ?
C45 C39 H39 120.2 . . ?
C26 C40 H40 119.6 . . ?
C26 C40 C46 120.8(2) . . ?
C46 C40 H40 119.6 . . ?
C42 C41 H41 120.1 . . ?
C42 C41 C44 119.7(2) . . ?
C44 C41 H41 120.1 . . ?
C38 C42 O6 119.5(2) . . ?
C41 C42 O6 119.2(2) . . ?
C41 C42 C38 121.2(2) . . ?
O4 C43 C29 123.6(2) . . ?
O4 C43 C52 118.9(3) . . ?
C29 C43 C52 117.5(2) . . ?
C37 C44 H44 120.0 . . ?
C41 C44 C37 120.0(2) . . ?
C41 C44 H44 120.0 . . ?
C19 C45 H45 119.7 . . ?
C39 C45 C19 120.5(2) . . ?
C39 C45 H45 119.7 . . ?
C30 C46 C40 119.5(3) . . ?
C30 C46 H46 120.2 . . ?
C40 C46 H46 120.2 . . ?
C27 C47 H47 119.3 . . ?
C34 C47 C27 121.5(2) . . ?
C34 C47 H47 119.3 . . ?
C37 C48 C38 120.7(2) . . ?
C37 C48 H48 119.6 . . ?
C38 C48 H48 119.6 . . ?
C26 C49 H49 120.0 . . ?
C51 C49 C26 120.0(3) . . ?
C51 C49 H49 120.0 . . ?
C30 C51 C49 119.9(3) . . ?
C30 C51 H51 120.0 . . ?
C49 C51 H51 120.0 . . ?
C43 C52 H52 119.7 . . ?
C67 C52 C43 120.7(3) . . ?
C67 C52 H52 119.7 . . ?
N11 C53 C14 127.8(2) . . ?
N11 C53 H53 116.1 . . ?
C14 C53 H53 116.1 . . ?
C18 C54 C7 122.5(2) . . ?
C18 C54 C61 119.5(2) . . ?
C61 C54 C7 117.6(2) . . ?
C18 C55 H55 119.4 . . ?
C64 C55 C18 121.1(3) . . ?
C64 C55 H55 119.4 . . ?
C17 C56 H56 119.8 . . ?
C22 C56 C17 120.3(2) . . ?
C22 C56 H56 119.8 . . ?
C33 C57 H57 119.2 . . ?
C58 C57 C33 121.6(2) . . ?
C58 C57 H57 119.2 . . ?
C36 C58 H58 119.3 . . ?
C57 C58 C36 121.4(2) . . ?
C57 C58 H58 119.3 . . ?
C34 C59 H59 119.2 . . ?
C35 C59 C34 121.7(2) . . ?
C35 C59 H59 119.2 . . ?
C61 C60 H60 120.2 . . ?
C61 C60 C64 119.5(3) . . ?
C64 C60 H60 120.2 . . ?
C54 C61 H61 119.5 . . ?
C60 C61 C54 121.0(3) . . ?
C60 C61 H61 119.5 . . ?
C29 C63 H63 119.4 . . ?
C66 C63 C29 121.2(3) . . ?
C66 C63 H63 119.4 . . ?
C55 C64 H64 119.3 . . ?
C60 C64 C55 121.4(3) . . ?
C60 C64 H64 119.3 . . ?
C63 C66 H66 120.4 . . ?
C63 C66 C67 119.1(3) . . ?
C67 C66 H66 120.4 . . ?
C52 C67 C66 121.9(3) . . ?
C52 C67 H67 119.0 . . ?
C66 C67 H67 119.0 . . ?
O7 S1A C69A 95.3(17) . . ?
O7 S1B C69 116.6(6) . . ?
O7 S1B C68 112.1(6) . . ?
C69 S1B C68 96.4(8) . . ?
S1A O7 S1B 40.66(16) . . ?
S1A C69A H69D 109.7 . . ?
S1A C69A H69E 109.4 . . ?
S1A C69A H69F 109.4 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C33 C14 2.9(4) . . . . ?
Cu1 O1 C33 C57 -178.8(2) . . . . ?
Cu1 O2 C12 C27 10.3(3) . . . . ?
Cu1 O2 C12 C35 -170.84(17) . . . . ?
Cu1 N10 C15 C27 -2.8(3) . . . . ?
Cu1 N10 C19 C25 47.9(2) . . . . ?
Cu1 N10 C19 C45 -132.45(18) . . . . ?
Cu1 N11 C37 C44 -129.34(19) . . . . ?
Cu1 N11 C37 C48 50.3(3) . . . . ?
Cu1 N11 C53 C14 2.9(4) . . . . ?
Cu2 O3 C18 C54 22.5(3) . . . . ?
Cu2 O3 C18 C55 -160.32(18) . . . . ?
Cu2 O4 C43 C29 -4.0(3) . . . . ?
Cu2 O4 C43 C52 178.48(16) . . . . ?
Cu2 N4 C7 C54 -8.0(3) . . . . ?
Cu2 N4 C26 C40 32.5(3) . . . . ?
Cu2 N4 C26 C49 -147.6(2) . . . . ?
Cu2 N21 C22 C24 -125.6(2) . . . . ?
Cu2 N21 C22 C56 52.6(3) . . . . ?
Cu2 N21 C23 C29 6.2(3) . . . . ?
O1 Cu1 O2 C12 -158.36(19) . . . . ?
O1 Cu1 N10 C15 109.14(19) . . . . ?
O1 Cu1 N10 C19 -74.5(2) . . . . ?
O1 Cu1 N11 C37 179.07(17) . . . . ?
O1 Cu1 N11 C53 -1.3(2) . . . . ?
O1 C33 C57 C58 -177.7(3) . . . . ?
O2 Cu1 O1 C33 -147.0(2) . . . . ?
O2 Cu1 N10 C15 9.90(18) . . . . ?
O2 Cu1 N10 C19 -173.71(15) . . . . ?
O2 Cu1 N11 C37 -80.5(2) . . . . ?
O2 Cu1 N11 C53 99.1(2) . . . . ?
O2 C12 C27 C15 1.4(3) . . . . ?
O2 C12 C27 C47 179.2(2) . . . . ?
O2 C12 C35 C59 179.9(2) . . . . ?
O3 Cu2 O4 C43 -138.66(19) . . . . ?
O3 Cu2 N4 C7 26.0(2) . . . . ?
O3 Cu2 N4 C26 -154.59(17) . . . . ?
O3 Cu2 N21 C22 -95.1(2) . . . . ?
O3 Cu2 N21 C23 85.4(2) . . . . ?
O3 C18 C54 C7 7.0(4) . . . . ?
O3 C18 C54 C61 179.2(2) . . . . ?
O3 C18 C55 C64 179.2(2) . . . . ?
O4 Cu2 O3 C18 175.39(19) . . . . ?
O4 Cu2 N4 C7 119.4(2) . . . . ?
O4 Cu2 N4 C26 -61.3(2) . . . . ?
O4 Cu2 N21 C22 169.07(17) . . . . ?
O4 Cu2 N21 C23 -10.46(19) . . . . ?
O4 C43 C52 C67 178.5(2) . . . . ?
O5 C28 C32 C25 -179.0(2) . . . . ?
O5 C28 C39 C45 178.7(2) . . . . ?
O5 C30 C46 C40 -178.0(2) . . . . ?
O5 C30 C51 C49 178.7(2) . . . . ?
N4 Cu2 O3 C18 -33.66(19) . . . . ?
N4 Cu2 O4 C43 127.6(2) . . . . ?
N4 Cu2 N21 C22 14.97(18) . . . . ?
N4 Cu2 N21 C23 -164.55(18) . . . . ?
N4 C7 C54 C18 -14.4(4) . . . . ?
N4 C7 C54 C61 173.3(2) . . . . ?
N4 C26 C40 C46 178.6(2) . . . . ?
N4 C26 C49 C51 -177.9(2) . . . . ?
N10 Cu1 O1 C33 113.0(2) . . . . ?
N10 Cu1 O2 C12 -13.85(19) . . . . ?
N10 Cu1 N11 C37 31.97(18) . . . . ?
N10 Cu1 N11 C53 -148.41(19) . . . . ?
N10 C15 C27 C12 -5.3(4) . . . . ?
N10 C15 C27 C47 176.9(2) . . . . ?
N10 C19 C25 C32 178.6(2) . . . . ?
N10 C19 C45 C39 -178.8(2) . . . . ?
N11 Cu1 O1 C33 -1.5(2) . . . . ?
N11 Cu1 O2 C12 100.2(2) . . . . ?
N11 Cu1 N10 C15 -137.84(17) . . . . ?
N11 Cu1 N10 C19 38.55(16) . . . . ?
N11 C37 C44 C41 -178.3(2) . . . . ?
N11 C37 C48 C38 178.0(2) . . . . ?
N21 Cu2 O3 C18 78.6(2) . . . . ?
N21 Cu2 O4 C43 9.8(2) . . . . ?
N21 Cu2 N4 C7 -124.39(19) . . . . ?
N21 Cu2 N4 C26 54.98(18) . . . . ?
N21 C22 C24 C9 179.2(2) . . . . ?
N21 C22 C56 C17 -178.7(2) . . . . ?
N21 C23 C29 C43 3.1(4) . . . . ?
N21 C23 C29 C63 178.4(2) . . . . ?
C7 N4 C26 C40 -148.1(2) . . . . ?
C7 N4 C26 C49 31.8(3) . . . . ?
C7 C54 C61 C60 173.2(3) . . . . ?
C12 C27 C47 C34 0.7(4) . . . . ?
C12 C35 C59 C34 1.1(4) . . . . ?
C14 C31 C36 C58 0.5(4) . . . . ?
C14 C33 C57 C58 0.7(4) . . . . ?
C15 N10 C19 C25 -135.5(2) . . . . ?
C15 N10 C19 C45 44.2(3) . . . . ?
C15 C27 C47 C34 178.6(2) . . . . ?
C18 C54 C61 C60 0.6(4) . . . . ?
C18 C55 C64 C60 2.3(5) . . . . ?
C19 N10 C15 C27 -179.2(2) . . . . ?
C19 C25 C32 C28 0.9(4) . . . . ?
C20 O6 C42 C38 -106.9(3) . . . . ?
C20 O6 C42 C41 77.3(3) . . . . ?
C20 C9 C24 C22 -0.8(4) . . . . ?
C20 C17 C56 C22 -0.1(4) . . . . ?
C22 N21 C23 C29 -173.4(2) . . . . ?
C23 N21 C22 C24 54.0(3) . . . . ?
C23 N21 C22 C56 -127.9(2) . . . . ?
C23 C29 C43 O4 -4.7(4) . . . . ?
C23 C29 C43 C52 172.8(2) . . . . ?
C23 C29 C63 C66 -173.7(3) . . . . ?
C24 C9 C20 O6 176.4(2) . . . . ?
C24 C9 C20 C17 0.2(4) . . . . ?
C24 C22 C56 C17 -0.5(4) . . . . ?
C25 C19 C45 C39 0.9(3) . . . . ?
C26 N4 C7 C54 172.6(2) . . . . ?
C26 C40 C46 C30 -0.4(4) . . . . ?
C26 C49 C51 C30 -1.1(4) . . . . ?
C27 C12 C35 C59 -1.2(4) . . . . ?
C28 O5 C30 C46 -102.9(3) . . . . ?
C28 O5 C30 C51 77.7(3) . . . . ?
C28 C39 C45 C19 -0.4(3) . . . . ?
C29 C43 C52 C67 0.9(4) . . . . ?
C29 C63 C66 C67 0.4(5) . . . . ?
C30 O5 C28 C32 -157.3(3) . . . . ?
C30 O5 C28 C39 24.2(4) . . . . ?
C31 C14 C33 O1 177.8(2) . . . . ?
C31 C14 C33 C57 -0.5(4) . . . . ?
C31 C14 C53 N11 179.0(3) . . . . ?
C31 C36 C58 C57 -0.2(5) . . . . ?
C32 C28 C39 C45 0.2(4) . . . . ?
C33 C14 C31 C36 -0.1(4) . . . . ?
C33 C14 C53 N11 -1.7(4) . . . . ?
C33 C57 C58 C36 -0.4(5) . . . . ?
C35 C12 C27 C15 -177.5(2) . . . . ?
C35 C12 C27 C47 0.3(3) . . . . ?
C37 N11 C53 C14 -177.5(2) . . . . ?
C39 C28 C32 C25 -0.5(4) . . . . ?
C40 C26 C49 C51 2.1(4) . . . . ?
C42 O6 C20 C9 33.2(3) . . . . ?
C42 O6 C20 C17 -150.4(2) . . . . ?
C42 C38 C48 C37 1.4(4) . . . . ?
C42 C41 C44 C37 -0.8(4) . . . . ?
C43 C29 C63 C66 1.7(4) . . . . ?
C43 C52 C67 C66 1.2(4) . . . . ?
C44 C37 C48 C38 -2.4(4) . . . . ?
C44 C41 C42 O6 175.6(2) . . . . ?
C44 C41 C42 C38 -0.2(4) . . . . ?
C45 C19 C25 C32 -1.1(3) . . . . ?
C46 C30 C51 C49 -0.6(4) . . . . ?
C47 C34 C59 C35 -0.1(4) . . . . ?
C48 C37 C44 C41 2.1(3) . . . . ?
C48 C38 C42 O6 -175.8(2) . . . . ?
C48 C38 C42 C41 0.0(4) . . . . ?
C49 C26 C40 C46 -1.3(4) . . . . ?
C51 C30 C46 C40 1.4(4) . . . . ?
C53 N11 C37 C44 51.0(3) . . . . ?
C53 N11 C37 C48 -129.4(2) . . . . ?
C53 C14 C31 C36 179.3(3) . . . . ?
C53 C14 C33 O1 -1.5(4) . . . . ?
C53 C14 C33 C57 -179.8(2) . . . . ?
C54 C18 C55 C64 -3.5(4) . . . . ?
C55 C18 C54 C7 -170.2(2) . . . . ?
C55 C18 C54 C61 2.0(3) . . . . ?
C56 C17 C20 O6 -176.2(2) . . . . ?
C56 C17 C20 C9 0.3(4) . . . . ?
C56 C22 C24 C9 1.0(4) . . . . ?
C59 C34 C47 C27 -0.8(4) . . . . ?
C61 C60 C64 C55 0.4(5) . . . . ?
C63 C29 C43 O4 -179.8(2) . . . . ?
C63 C29 C43 C52 -2.3(3) . . . . ?
C63 C66 C67 C52 -1.8(5) . . . . ?
C64 C60 C61 C54 -1.8(5) . . . . ?
C69 S1B O7 S1A -54.1(6) . . . . ?
C68 S1B O7 S1A 55.6(7) . . . . ?
C69A S1A O7 S1B 65.5(19) . . . . ?

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

data_Compound7.2CH2Cl2
_database_code_depnum_ccdc_archive 'CCDC 986526'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H36 Cu2 N4 O6, 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H40 Cl4 Cu2 N4 O6'
_chemical_formula_weight         1109.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   16.5132(3)
_cell_length_b                   14.6766(2)
_cell_length_c                   19.2170(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1890(10)
_cell_angle_gamma                90.00
_cell_volume                     4630.24(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15259
_cell_measurement_theta_min      3.3834
_cell_measurement_theta_max      32.8082

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_min  0.6984
_exptl_absorpt_correction_T_max  0.7685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17040
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4085
_reflns_number_gt                3582
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0411P)²+3.6810P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4075
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0693
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.120732(13) 0.315276(14) 0.047783(11) 0.01927(8) Uani 1 1 d . . .
Cl1 Cl -0.20886(5) 0.42387(6) 0.19292(3) 0.0680(2) Uani 1 1 d . . .
Cl2 Cl -0.07074(3) 0.30913(4) 0.17189(3) 0.03575(14) Uani 1 1 d . . .
O1 O 0.18209(8) 0.39503(8) 0.11040(7) 0.0265(3) Uani 1 1 d . . .
O2 O -0.18270(8) 0.30986(9) -0.20702(7) 0.0285(3) Uani 1 1 d . . .
O3 O 0.09382(8) 0.23866(8) 0.12077(6) 0.0235(3) Uani 1 1 d . . .
N1 N 0.08211(9) 0.41230(10) -0.01733(7) 0.0189(3) Uani 1 1 d . . .
N2 N 0.12482(9) 0.21589(10) -0.02109(7) 0.0176(3) Uani 1 1 d . . .
C1 C 0.21584(11) 0.46924(12) 0.09037(9) 0.0216(4) Uani 1 1 d . . .
C2 C 0.28111(12) 0.50833(13) 0.13477(10) 0.0263(4) Uani 1 1 d . . .
H2 H 0.2983 0.4800 0.1783 0.032 Uiso 1 1 calc R . .
C3 C 0.31969(12) 0.58539(14) 0.11650(10) 0.0288(4) Uani 1 1 d . . .
H3 H 0.3636 0.6090 0.1472 0.035 Uiso 1 1 calc R . .
C4 C 0.29591(12) 0.63068(14) 0.05320(10) 0.0284(4) Uani 1 1 d . . .
H4 H 0.3235 0.6841 0.0408 0.034 Uiso 1 1 calc R . .
C5 C 0.23197(12) 0.59594(13) 0.00976(10) 0.0249(4) Uani 1 1 d . . .
H5 H 0.2147 0.6269 -0.0327 0.030 Uiso 1 1 calc R . .
C6 C 0.19100(11) 0.51554(12) 0.02620(9) 0.0207(4) Uani 1 1 d . . .
C7 C 0.12176(11) 0.48839(12) -0.02024(9) 0.0202(4) Uani 1 1 d . . .
H7 H 0.1030 0.5297 -0.0565 0.024 Uiso 1 1 calc R . .
C8 C 0.01386(11) 0.39177(12) -0.06707(9) 0.0193(4) Uani 1 1 d . . .
C9 C 0.00147(11) 0.43086(13) -0.13327(10) 0.0236(4) Uani 1 1 d . . .
H9 H 0.0380 0.4760 -0.1465 0.028 Uiso 1 1 calc R . .
C10 C -0.06379(12) 0.40422(13) -0.17978(10) 0.0266(4) Uani 1 1 d . . .
H10 H -0.0727 0.4319 -0.2246 0.032 Uiso 1 1 calc R . .
C11 C -0.11622(11) 0.33720(13) -0.16109(10) 0.0226(4) Uani 1 1 d . . .
C12 C -0.10509(11) 0.29790(13) -0.09594(10) 0.0226(4) Uani 1 1 d . . .
H12 H -0.1414 0.2520 -0.0833 0.027 Uiso 1 1 calc R . .
C13 C -0.04063(11) 0.32566(12) -0.04878(10) 0.0210(4) Uani 1 1 d . . .
H13 H -0.0334 0.2994 -0.0034 0.025 Uiso 1 1 calc R . .
C14 C 0.08833(10) 0.15020(12) 0.12034(9) 0.0193(4) Uani 1 1 d . . .
C15 C 0.07577(11) 0.10495(13) 0.18330(10) 0.0242(4) Uani 1 1 d . . .
H15 H 0.0683 0.1399 0.2237 0.029 Uiso 1 1 calc R . .
C16 C 0.07415(11) 0.01182(14) 0.18710(10) 0.0261(4) Uani 1 1 d . . .
H16 H 0.0672 -0.0166 0.2305 0.031 Uiso 1 1 calc R . .
C17 C 0.08249(12) -0.04220(13) 0.12835(11) 0.0269(4) Uani 1 1 d . . .
H17 H 0.0814 -0.1068 0.1315 0.032 Uiso 1 1 calc R . .
C18 C 0.09233(11) -0.00016(13) 0.06630(10) 0.0245(4) Uani 1 1 d . . .
H18 H 0.0966 -0.0365 0.0260 0.029 Uiso 1 1 calc R . .
C19 C 0.09632(11) 0.09520(12) 0.06040(9) 0.0195(4) Uani 1 1 d . . .
C20 C 0.11277(10) 0.13106(12) -0.00600(9) 0.0192(4) Uani 1 1 d . . .
H20 H 0.1151 0.0883 -0.0428 0.023 Uiso 1 1 calc R . .
C21 C 0.13932(11) 0.23738(12) -0.09148(9) 0.0178(4) Uani 1 1 d . . .
C22 C 0.09401(11) 0.19746(12) -0.14870(9) 0.0206(4) Uani 1 1 d . . .
H22 H 0.0537 0.1533 -0.1415 0.025 Uiso 1 1 calc R . .
C23 C 0.10746(11) 0.22171(13) -0.21572(9) 0.0228(4) Uani 1 1 d . . .
H23 H 0.0768 0.1940 -0.2548 0.027 Uiso 1 1 calc R . .
C24 C 0.16602(11) 0.28682(13) -0.22604(9) 0.0212(4) Uani 1 1 d . . .
C25 C 0.21142(11) 0.32707(12) -0.16967(10) 0.0224(4) Uani 1 1 d . . .
H25 H 0.2516 0.3714 -0.1770 0.027 Uiso 1 1 calc R . .
C26 C 0.19781(11) 0.30222(12) -0.10245(10) 0.0201(4) Uani 1 1 d . . .
H26 H 0.2287 0.3298 -0.0635 0.024 Uiso 1 1 calc R . .
C111 C -0.15197(14) 0.32891(16) 0.22291(13) 0.0386(5) Uani 1 1 d . . .
H11A H -0.1878 0.2747 0.2209 0.046 Uiso 1 1 calc R . .
H11B H -0.1299 0.3386 0.2723 0.046 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.8877(12) . ?
Cu1 O1 1.8925(13) . ?
Cu1 N1 1.9566(14) . ?
Cu1 N2 1.9757(14) . ?
Cl1 C111 1.744(2) . ?
Cl2 C111 1.769(2) . ?
O1 C1 1.300(2) . ?
O2 C24 1.386(2) 2_554 ?
O2 C11 1.391(2) . ?
O3 C14 1.302(2) . ?
N1 C7 1.299(2) . ?
N1 C8 1.429(2) . ?
N2 C20 1.298(2) . ?
N2 C21 1.434(2) . ?
C1 C2 1.422(3) . ?
C1 C6 1.429(3) . ?
C2 C3 1.362(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.429(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(3) . ?
C8 C13 1.394(3) . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(3) . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.415(3) . ?
C14 C19 1.424(3) . ?
C15 C16 1.369(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.406(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.433(3) . ?
C20 H20 0.9500 . ?
C21 C26 1.388(3) . ?
C21 C22 1.391(2) . ?
C22 C23 1.377(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(3) . ?
C24 O2 1.386(2) 2_554 ?
C25 C26 1.384(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?

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
O3 Cu1 O1 92.80(5) . . ?
O3 Cu1 N1 145.29(6) . . ?
O1 Cu1 N1 94.11(6) . . ?
O3 Cu1 N2 94.92(6) . . ?
O1 Cu1 N2 145.89(6) . . ?
N1 Cu1 N2 98.12(6) . . ?
C1 O1 Cu1 123.16(11) . . ?
C24 O2 C11 115.91(13) 2_554 . ?
C14 O3 Cu1 127.68(11) . . ?
C7 N1 C8 121.16(15) . . ?
C7 N1 Cu1 121.48(12) . . ?
C8 N1 Cu1 116.96(11) . . ?
C20 N2 C21 117.82(15) . . ?
C20 N2 Cu1 122.77(12) . . ?
C21 N2 Cu1 119.39(11) . . ?
O1 C1 C2 118.80(17) . . ?
O1 C1 C6 124.15(16) . . ?
C2 C1 C6 117.04(17) . . ?
C3 C2 C1 121.71(18) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 121.41(18) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.43(18) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 122.01(18) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.37(16) . . ?
C5 C6 C7 117.61(16) . . ?
C1 C6 C7 122.83(16) . . ?
N1 C7 C6 125.87(17) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
C9 C8 C13 118.86(16) . . ?
C9 C8 N1 123.54(16) . . ?
C13 C8 N1 117.53(16) . . ?
C10 C9 C8 120.21(17) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.01(18) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.63(17) . . ?
C12 C11 O2 118.44(17) . . ?
C10 C11 O2 120.90(17) . . ?
C11 C12 C13 119.46(17) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C8 120.81(17) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
O3 C14 C15 118.64(16) . . ?
O3 C14 C19 123.93(16) . . ?
C15 C14 C19 117.42(17) . . ?
C16 C15 C14 121.31(18) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 121.23(17) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 118.65(18) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C19 122.02(18) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C14 119.32(17) . . ?
C18 C19 C20 116.89(16) . . ?
C14 C19 C20 123.71(16) . . ?
N2 C20 C19 126.81(16) . . ?
N2 C20 H20 116.6 . . ?
C19 C20 H20 116.6 . . ?
C26 C21 C22 119.50(16) . . ?
C26 C21 N2 118.93(15) . . ?
C22 C21 N2 121.52(16) . . ?
C23 C22 C21 120.22(17) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.76(17) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 O2 118.55(17) . 2_554 ?
C25 C24 C23 120.62(17) . . ?
O2 C24 C23 120.76(17) 2_554 . ?
C24 C25 C26 119.36(17) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C21 120.54(17) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
Cl1 C111 Cl2 111.21(12) . . ?
Cl1 C111 H11A 109.4 . . ?
Cl2 C111 H11A 109.4 . . ?
Cl1 C111 H11B 109.4 . . ?
Cl2 C111 H11B 109.4 . . ?
H11A C111 H11B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Cu1 O1 C1 -176.73(14) . . . . ?
N1 Cu1 O1 C1 -30.77(14) . . . . ?
N2 Cu1 O1 C1 80.25(17) . . . . ?
O1 Cu1 O3 C14 -142.06(14) . . . . ?
N1 Cu1 O3 C14 116.60(15) . . . . ?
N2 Cu1 O3 C14 4.68(15) . . . . ?
O3 Cu1 N1 C7 124.49(14) . . . . ?
O1 Cu1 N1 C7 23.55(14) . . . . ?
N2 Cu1 N1 C7 -124.52(13) . . . . ?
O3 Cu1 N1 C8 -62.64(16) . . . . ?
O1 Cu1 N1 C8 -163.57(12) . . . . ?
N2 Cu1 N1 C8 48.35(13) . . . . ?
O3 Cu1 N2 C20 -1.70(14) . . . . ?
O1 Cu1 N2 C20 100.68(16) . . . . ?
N1 Cu1 N2 C20 -149.45(14) . . . . ?
O3 Cu1 N2 C21 176.45(12) . . . . ?
O1 Cu1 N2 C21 -81.17(15) . . . . ?
N1 Cu1 N2 C21 28.70(13) . . . . ?
Cu1 O1 C1 C2 -159.49(13) . . . . ?
Cu1 O1 C1 C6 21.2(2) . . . . ?
O1 C1 C2 C3 179.23(17) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C4 C5 C6 C7 175.93(17) . . . . ?
O1 C1 C6 C5 179.85(16) . . . . ?
C2 C1 C6 C5 0.5(2) . . . . ?
O1 C1 C6 C7 5.0(3) . . . . ?
C2 C1 C6 C7 -174.27(16) . . . . ?
C8 N1 C7 C6 -179.43(16) . . . . ?
Cu1 N1 C7 C6 -6.9(2) . . . . ?
C5 C6 C7 N1 172.56(17) . . . . ?
C1 C6 C7 N1 -12.5(3) . . . . ?
C7 N1 C8 C9 23.3(2) . . . . ?
Cu1 N1 C8 C9 -149.57(14) . . . . ?
C7 N1 C8 C13 -159.85(16) . . . . ?
Cu1 N1 C8 C13 27.25(19) . . . . ?
C13 C8 C9 C10 0.0(3) . . . . ?
N1 C8 C9 C10 176.74(17) . . . . ?
C8 C9 C10 C11 -1.2(3) . . . . ?
C9 C10 C11 C12 1.4(3) . . . . ?
C9 C10 C11 O2 179.52(17) . . . . ?
C24 O2 C11 C12 -130.66(18) 2_554 . . . ?
C24 O2 C11 C10 51.1(2) 2_554 . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
O2 C11 C12 C13 -178.37(16) . . . . ?
C11 C12 C13 C8 -1.2(3) . . . . ?
C9 C8 C13 C12 1.3(3) . . . . ?
N1 C8 C13 C12 -175.73(15) . . . . ?
Cu1 O3 C14 C15 173.33(13) . . . . ?
Cu1 O3 C14 C19 -5.0(2) . . . . ?
O3 C14 C15 C16 -176.22(17) . . . . ?
C19 C14 C15 C16 2.2(3) . . . . ?
C14 C15 C16 C17 -1.9(3) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C19 1.6(3) . . . . ?
C17 C18 C19 C14 -1.2(3) . . . . ?
C17 C18 C19 C20 175.50(17) . . . . ?
O3 C14 C19 C18 177.66(16) . . . . ?
C15 C14 C19 C18 -0.7(3) . . . . ?
O3 C14 C19 C20 1.1(3) . . . . ?
C15 C14 C19 C20 -177.17(17) . . . . ?
C21 N2 C20 C19 -179.18(16) . . . . ?
Cu1 N2 C20 C19 -1.0(2) . . . . ?
C18 C19 C20 N2 -174.59(17) . . . . ?
C14 C19 C20 N2 2.0(3) . . . . ?
C20 N2 C21 C26 -139.82(17) . . . . ?
Cu1 N2 C21 C26 41.94(19) . . . . ?
C20 N2 C21 C22 42.8(2) . . . . ?
Cu1 N2 C21 C22 -135.49(15) . . . . ?
C26 C21 C22 C23 0.4(3) . . . . ?
N2 C21 C22 C23 177.82(16) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C22 C23 C24 O2 177.61(16) . . . 2_554 ?
O2 C24 C25 C26 -177.47(16) 2_554 . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C22 C21 C26 C25 -0.2(3) . . . . ?
N2 C21 C26 C25 -177.68(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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_Compound8CHCl38H2O
_database_code_depnum_ccdc_archive 'CCDC 1426720'
_audit_update_record             
;
2015-11-03 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
_audit_creation_date             2015-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C68 H44 Cu2 N4 O6), 8(O), C Cl3'
_chemical_formula_sum            'C137 H88 Cl3 Cu4 N8 O20'
_chemical_formula_weight         2526.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_cell_length_a                   19.0398(9)
_cell_length_b                   21.6349(7)
_cell_length_c                   31.0856(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.470(5)
_cell_angle_gamma                90.00
_cell_volume                     12591.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19072
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      72.0390
_cell_measurement_theta_min      3.8880
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.9243
_exptl_absorpt_correction_T_min  0.8894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            "dark blue'"
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tiny plate'
_exptl_crystal_F_000             5172
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1895
_diffrn_reflns_av_unetI/netI     0.5255
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            160890
_diffrn_reflns_theta_full        32.84
_diffrn_reflns_theta_max         32.84
_diffrn_reflns_theta_min         3.29
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                6641
_reflns_number_total             42728
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.540
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.740
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         42728
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.4173
_refine_ls_R_factor_gt           0.1272
_refine_ls_restrained_S_all      0.741
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1841P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3435
_refine_ls_wR_factor_ref         0.3977
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C137-Cl3 = Cl2-Cl1
 1.7 with sigma of 0.02
3. Others
 Fixed Sof: O20A(0.5) O20(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C36(H36), C37(H37),
 C39(H39), C40(H40), C41(H41), C42(H42), C45(H45), C47(H47), C48(H48), C50(H50),
  C51(H51), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C61(H61),
 C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C70(H70), C71(H71), C73(H73),
  C74(H74), C75(H75), C76(H76), C79(H79), C81(H81), C82(H82), C84(H84),
 C85(H85), C87(H87), C88(H88), C90(H90), C91(H91), C92(H92), C95(H95), C96(H96),
  C97(H97), C98(H98), C100(H100), C101(H101), C104(H104), C105(H105),
 C107(H107), C108(H108), C109(H109), C110(H110), C113(H113), C115(H115),
 C116(H116), C118(H118), C119(H119), C121(H121), C122(H122), C124(H124),
 C125(H125), C126(H126), C129(H129), C130(H130), C131(H131), C132(H132),
 C134(H134), C135(H135)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cu1 Cu 0.30629(5) 0.94316(4) 0.41575(4) 0.0695(3) Uani 1 d . . .
Cu4 Cu 0.78353(6) 0.94172(4) 0.32324(4) 0.0759(4) Uani 1 d . . .
Cu2 Cu 0.03309(6) 1.43834(5) 0.33537(4) 0.0825(4) Uani 1 d . . .
Cu3 Cu 0.54295(6) 0.44823(4) 0.39688(4) 0.0840(4) Uani 1 d . . .
O8 O 0.5719(3) 0.3646(2) 0.4029(2) 0.102(2) Uani 1 d . . .
O11 O 0.6335(4) 0.6662(3) 0.2594(2) 0.101(2) Uiso 1 d . . .
O9 O 0.7533(3) 1.0231(2) 0.3302(2) 0.097(2) Uani 1 d . . .
O10 O 0.8646(4) 0.9734(2) 0.3030(2) 0.098(2) Uani 1 d . . .
O12 O 0.7209(3) 0.7168(3) 0.46355(17) 0.0804(17) Uiso 1 d . . .
O7 O 0.4468(3) 0.4205(2) 0.3918(2) 0.101(2) Uani 1 d . . .
O3 O -0.0569(3) 1.4788(3) 0.3238(2) 0.0874(18) Uani 1 d . . .
O6 O 0.1462(3) 1.2030(3) 0.47453(18) 0.0830(17) Uiso 1 d . . .
O2 O 0.4004(3) 0.9166(2) 0.4116(2) 0.0797(17) Uani 1 d . . .
O1 O 0.2817(3) 0.8582(2) 0.4196(2) 0.0902(19) Uani 1 d . . .
O5 O 0.1503(3) 1.1599(3) 0.2745(2) 0.0953(19) Uiso 1 d . . .
N12 N 0.1206(4) 1.4048(3) 0.3198(2) 0.074(2) Uani 1 d . . .
N1 N 0.6289(4) 0.4712(3) 0.3738(2) 0.073(2) Uani 1 d . . .
N2 N 0.6863(3) 0.9101(3) 0.3114(2) 0.0679(19) Uani 1 d . . .
N3 N 0.8352(3) 0.8683(3) 0.3491(2) 0.0659(18) Uani 1 d . . .
N4 N 0.5205(4) 0.5291(3) 0.4200(2) 0.074(2) Uani 1 d . . .
N5 N -0.0102(4) 1.3642(3) 0.3531(2) 0.076(2) Uani 1 d . . .
N6 N 0.3386(3) 1.0245(2) 0.4375(2) 0.0575(17) Uani 1 d . . .
N7 N 0.2066(3) 0.9638(3) 0.3902(2) 0.0696(19) Uani 1 d . . .
O4 O 0.0741(4) 1.5163(3) 0.3489(2) 0.103(2) Uani 1 d . . .
C1 C 0.6355(6) 0.3452(4) 0.4107(3) 0.086(3) Uiso 1 d . . .
C2 C 0.6469(7) 0.2802(6) 0.4192(4) 0.134(4) Uiso 1 d . . .
H2 H 0.6084 0.2530 0.4156 0.161 Uiso 1 calc . . R
C3 C 0.7166(7) 0.2582(6) 0.4331(4) 0.125(4) Uiso 1 d . . .
H3 H 0.7238 0.2192 0.4456 0.150 Uiso 1 calc . . R
C4 C 0.7740(6) 0.2939(5) 0.4284(3) 0.102(3) Uiso 1 d . . .
C5 C 0.8499(7) 0.2679(6) 0.4425(3) 0.119(4) Uiso 1 d . . .
H5 H 0.8572 0.2260 0.4485 0.143 Uiso 1 calc . . R
C6 C 0.9005(8) 0.3036(6) 0.4458(4) 0.129(4) Uiso 1 d . . .
H6 H 0.9458 0.2877 0.4561 0.155 Uiso 1 calc . . R
C7 C 0.8954(7) 0.3629(6) 0.4359(4) 0.133(4) Uiso 1 d . . .
H7 H 0.9361 0.3871 0.4378 0.160 Uiso 1 calc . . R
C8 C 0.8274(6) 0.3886(5) 0.4225(3) 0.099(3) Uiso 1 d . . .
H8 H 0.8235 0.4302 0.4150 0.119 Uiso 1 calc . . R
C9 C 0.7692(5) 0.3556(4) 0.4204(3) 0.081(3) Uiso 1 d . . .
C10 C 0.6952(5) 0.3806(4) 0.4067(3) 0.087(3) Uiso 1 d . . .
C11 C 0.6858(6) 0.4389(4) 0.3833(3) 0.089(3) Uiso 1 d . . .
H11 H 0.7261 0.4547 0.3740 0.107 Uiso 1 calc . . R
C12 C 0.6300(5) 0.5198(4) 0.3466(3) 0.069(2) Uiso 1 d . . .
C13 C 0.5732(5) 0.5322(4) 0.3125(3) 0.074(2) Uiso 1 d . . .
H13 H 0.5327 0.5073 0.3089 0.089 Uiso 1 calc . . R
C14 C 0.5756(5) 0.5783(4) 0.2852(3) 0.073(2) Uiso 1 d . . .
H14 H 0.5378 0.5835 0.2618 0.087 Uiso 1 calc . . R
C15 C 0.6320(5) 0.6195(4) 0.2898(3) 0.082(3) Uiso 1 d . . .
C16 C 0.6876(5) 0.6117(4) 0.3240(3) 0.081(3) Uiso 1 d . . .
H16 H 0.7255 0.6394 0.3274 0.097 Uiso 1 calc . . R
C17 C 0.6891(5) 0.5644(4) 0.3533(3) 0.082(3) Uiso 1 d . . .
H17 H 0.7266 0.5607 0.3770 0.098 Uiso 1 calc . . R
C18 C 0.6478(5) 0.7270(4) 0.2744(3) 0.075(2) Uiso 1 d . . .
C19 C 0.6949(5) 0.7616(4) 0.2576(3) 0.080(3) Uiso 1 d . . .
H19 H 0.7192 0.7440 0.2373 0.096 Uiso 1 calc . . R
C20 C 0.7076(5) 0.8195(4) 0.2690(3) 0.076(3) Uiso 1 d . . .
H20 H 0.7408 0.8420 0.2569 0.092 Uiso 1 calc . . R
C21 C 0.6724(5) 0.8473(4) 0.2986(3) 0.071(2) Uiso 1 d . . .
C22 C 0.6247(4) 0.8122(4) 0.3162(3) 0.068(2) Uiso 1 d . . .
H22 H 0.5995 0.8298 0.3361 0.082 Uiso 1 calc . . R
C23 C 0.6138(5) 0.7500(4) 0.3045(3) 0.089(3) Uiso 1 d . . .
H23 H 0.5835 0.7254 0.3174 0.107 Uiso 1 calc . . R
C24 C 0.6317(5) 0.9445(4) 0.3146(2) 0.070(2) Uiso 1 d . . .
H24 H 0.5879 0.9243 0.3101 0.084 Uiso 1 calc . . R
C25 C 0.6292(5) 1.0068(4) 0.3237(3) 0.070(2) Uiso 1 d . . .
C26 C 0.5568(5) 1.0358(4) 0.3278(3) 0.078(3) Uiso 1 d . . .
C27 C 0.4927(6) 1.0023(5) 0.3197(3) 0.095(3) Uiso 1 d . . .
H27 H 0.4920 0.9613 0.3106 0.114 Uiso 1 calc . . R
C28 C 0.4289(7) 1.0322(5) 0.3255(3) 0.111(3) Uiso 1 d . . .
H28 H 0.3860 1.0106 0.3215 0.133 Uiso 1 calc . . R
C29 C 0.4314(6) 1.0906(5) 0.3367(3) 0.103(3) Uiso 1 d . . .
H29 H 0.3888 1.1085 0.3410 0.123 Uiso 1 calc . . R
C30 C 0.4874(6) 1.1262(5) 0.3423(3) 0.103(3) Uiso 1 d . . .
H30 H 0.4841 1.1678 0.3491 0.123 Uiso 1 calc . . R
C31 C 0.5558(6) 1.0987(4) 0.3376(3) 0.084(3) Uiso 1 d . . .
C32 C 0.6171(7) 1.1336(5) 0.3450(3) 0.114(4) Uiso 1 d . . .
H32 H 0.6148 1.1750 0.3528 0.136 Uiso 1 calc . . R
C33 C 0.6807(6) 1.1084(5) 0.3410(3) 0.106(3) Uiso 1 d . . .
H33 H 0.7201 1.1343 0.3430 0.127 Uiso 1 calc . . R
C34 C 0.6902(5) 1.0429(4) 0.3337(3) 0.072(2) Uiso 1 d . . .
C35 C 0.9255(5) 0.9440(4) 0.3032(3) 0.074(2) Uiso 1 d . . .
C36 C 0.9768(6) 0.9798(4) 0.2827(3) 0.092(3) Uiso 1 d . . .
H36 H 0.9648 1.0183 0.2703 0.111 Uiso 1 calc . . R
C37 C 1.0415(5) 0.9549(4) 0.2828(3) 0.089(3) Uiso 1 d . . .
H37 H 1.0746 0.9786 0.2715 0.107 Uiso 1 calc . . R
C38 C 1.0620(5) 0.8979(4) 0.2981(3) 0.070(2) Uiso 1 d . . .
C39 C 1.1280(5) 0.8715(4) 0.2958(3) 0.088(3) Uiso 1 d . . .
H39 H 1.1598 0.8952 0.2834 0.106 Uiso 1 calc . . R
C40 C 1.1489(6) 0.8162(5) 0.3095(3) 0.110(3) Uiso 1 d . . .
H40 H 1.1945 0.8021 0.3079 0.132 Uiso 1 calc . . R
C41 C 1.1011(6) 0.7788(5) 0.3268(3) 0.098(3) Uiso 1 d . . .
H41 H 1.1134 0.7384 0.3352 0.117 Uiso 1 calc . . R
C42 C 1.0331(5) 0.8032(4) 0.3315(3) 0.087(3) Uiso 1 d . . .
H42 H 1.0016 0.7794 0.3442 0.105 Uiso 1 calc . . R
C43 C 1.0145(5) 0.8617(4) 0.3170(3) 0.075(2) Uiso 1 d . . .
C44 C 0.9445(4) 0.8862(4) 0.3209(2) 0.062(2) Uiso 1 d . . .
C45 C 0.9011(5) 0.8539(4) 0.3440(3) 0.069(2) Uiso 1 d . . .
H45 H 0.9201 0.8177 0.3576 0.082 Uiso 1 calc . . R
C46 C 0.8012(4) 0.8283(3) 0.3761(2) 0.060(2) Uiso 1 d . . .
C47 C 0.8082(4) 0.7642(4) 0.3733(3) 0.072(2) Uiso 1 d . . .
H47 H 0.8324 0.7469 0.3528 0.086 Uiso 1 calc . . R
C48 C 0.7785(4) 0.7265(4) 0.4018(2) 0.066(2) Uiso 1 d . . .
H48 H 0.7821 0.6837 0.4003 0.080 Uiso 1 calc . . R
C49 C 0.7446(4) 0.7531(4) 0.4312(3) 0.064(2) Uiso 1 d . . .
C50 C 0.7368(4) 0.8168(4) 0.4347(3) 0.069(2) Uiso 1 d . . .
H50 H 0.7128 0.8338 0.4554 0.082 Uiso 1 calc . . R
C51 C 0.7659(4) 0.8532(4) 0.4066(2) 0.065(2) Uiso 1 d . . .
H51 H 0.7617 0.8960 0.4082 0.078 Uiso 1 calc . . R
C52 C 0.6702(5) 0.6697(4) 0.4478(3) 0.074(2) Uiso 1 d . . .
C53 C 0.6844(5) 0.6124(4) 0.4672(3) 0.085(3) Uiso 1 d . . .
H53 H 0.7256 0.6056 0.4877 0.102 Uiso 1 calc . . R
C54 C 0.6354(5) 0.5655(4) 0.4551(3) 0.089(3) Uiso 1 d . . .
H54 H 0.6459 0.5257 0.4657 0.106 Uiso 1 calc . . R
C55 C 0.5710(5) 0.5770(4) 0.4275(3) 0.069(2) Uiso 1 d . . .
C56 C 0.5612(5) 0.6336(4) 0.4092(3) 0.071(2) Uiso 1 d . . .
H56 H 0.5195 0.6411 0.3892 0.086 Uiso 1 calc . . R
C57 C 0.6110(5) 0.6818(4) 0.4191(3) 0.071(2) Uiso 1 d . . .
H57 H 0.6028 0.7206 0.4062 0.086 Uiso 1 calc . . R
C58 C 0.4588(5) 0.5438(4) 0.4294(3) 0.069(2) Uiso 1 d . . .
H58 H 0.4545 0.5839 0.4395 0.082 Uiso 1 calc . . R
C59 C 0.3958(5) 0.5048(4) 0.4259(3) 0.069(2) Uiso 1 d . . .
C60 C 0.3339(5) 0.5267(4) 0.4422(3) 0.068(2) Uiso 1 d . . .
C61 C 0.3351(5) 0.5839(4) 0.4628(3) 0.086(3) Uiso 1 d . . .
H61 H 0.3764 0.6078 0.4662 0.103 Uiso 1 calc . . R
C62 C 0.2742(6) 0.6068(5) 0.4788(3) 0.098(3) Uiso 1 d . . .
H62 H 0.2747 0.6456 0.4917 0.118 Uiso 1 calc . . R
C63 C 0.2131(6) 0.5683(5) 0.4744(3) 0.113(4) Uiso 1 d . . .
H63 H 0.1729 0.5809 0.4851 0.136 Uiso 1 calc . . R
C64 C 0.2141(6) 0.5095(5) 0.4532(3) 0.105(3) Uiso 1 d . . .
H64 H 0.1740 0.4842 0.4500 0.126 Uiso 1 calc . . R
C65 C 0.2752(5) 0.4892(4) 0.4370(3) 0.071(2) Uiso 1 d . . .
C66 C 0.2742(5) 0.4328(4) 0.4191(3) 0.078(3) Uiso 1 d . . .
H66 H 0.2338 0.4083 0.4179 0.093 Uiso 1 calc . . R
C67 C 0.3307(5) 0.4102(4) 0.4026(3) 0.082(3) Uiso 1 d . . .
H67 H 0.3280 0.3723 0.3883 0.098 Uiso 1 calc . . R
C68 C 0.3947(5) 0.4470(4) 0.4080(3) 0.069(2) Uiso 1 d . . .
C69 C -0.1170(6) 1.4496(4) 0.3133(3) 0.087(3) Uiso 1 d . . .
C70 C -0.1792(5) 1.4905(4) 0.2944(3) 0.083(3) Uiso 1 d . . .
H70 H -0.1727 1.5327 0.2908 0.099 Uiso 1 calc . . R
C71 C -0.2443(5) 1.4645(4) 0.2826(3) 0.085(3) Uiso 1 d . . .
H71 H -0.2821 1.4908 0.2720 0.102 Uiso 1 calc . . R
C72 C -0.2594(6) 1.4033(5) 0.2848(3) 0.096(3) Uiso 1 d . . .
C73 C -0.3260(7) 1.3776(6) 0.2730(4) 0.127(4) Uiso 1 d . . .
H73 H -0.3647 1.4042 0.2659 0.153 Uiso 1 calc . . R
C74 C -0.3389(10) 1.3163(8) 0.2710(5) 0.180(6) Uiso 1 d . . .
H74 H -0.3844 1.3017 0.2595 0.216 Uiso 1 calc . . R
C75 C -0.2813(9) 1.2731(7) 0.2867(5) 0.172(6) Uiso 1 d . . .
H75 H -0.2895 1.2307 0.2863 0.207 Uiso 1 calc . . R
C76 C -0.2131(7) 1.2972(6) 0.3026(4) 0.127(4) Uiso 1 d . . .
H76 H -0.1763 1.2707 0.3146 0.153 Uiso 1 calc . . R
C77 C -0.1999(6) 1.3606(5) 0.3005(3) 0.095(3) Uiso 1 d . . .
C78 C -0.1296(5) 1.3876(4) 0.3175(3) 0.082(3) Uiso 1 d . . .
C79 C -0.0774(5) 1.3486(4) 0.3410(3) 0.076(3) Uiso 1 d . . .
H79 H -0.0913 1.3094 0.3485 0.091 Uiso 1 calc . . R
C80 C 0.0348(5) 1.3211(4) 0.3821(3) 0.070(2) Uiso 1 d . . .
C81 C 0.0777(5) 1.3426(4) 0.4175(3) 0.072(2) Uiso 1 d . . .
H81 H 0.0814 1.3852 0.4214 0.086 Uiso 1 calc . . R
C82 C 0.1177(4) 1.3041(4) 0.4493(3) 0.067(2) Uiso 1 d . . .
H82 H 0.1469 1.3202 0.4739 0.080 Uiso 1 calc . . R
C83 C 0.1115(4) 1.2408(4) 0.4420(3) 0.065(2) Uiso 1 d . . .
C84 C 0.0699(4) 1.2168(4) 0.4068(2) 0.070(2) Uiso 1 d . . .
H84 H 0.0667 1.1743 0.4025 0.084 Uiso 1 calc . . R
C85 C 0.0303(5) 1.2587(4) 0.3756(3) 0.073(2) Uiso 1 d . . .
H85 H 0.0013 1.2432 0.3507 0.088 Uiso 1 calc . . R
C86 C 0.1935(5) 1.1575(4) 0.4622(3) 0.067(2) Uiso 1 d . . .
C87 C 0.1872(5) 1.0992(4) 0.4764(2) 0.068(2) Uiso 1 d . . .
H87 H 0.1510 1.0887 0.4915 0.081 Uiso 1 calc . . R
C88 C 0.2359(4) 1.0553(4) 0.4680(2) 0.061(2) Uiso 1 d . . .
H88 H 0.2322 1.0150 0.4777 0.074 Uiso 1 calc . . R
C89 C 0.2897(4) 1.0697(3) 0.4456(2) 0.0504(19) Uiso 1 d . . .
C90 C 0.2900(5) 1.1291(4) 0.4314(3) 0.071(2) Uiso 1 d . . .
H90 H 0.3245 1.1396 0.4150 0.086 Uiso 1 calc . . R
C91 C 0.2436(5) 1.1757(4) 0.4390(3) 0.074(2) Uiso 1 d . . .
H91 H 0.2466 1.2160 0.4291 0.089 Uiso 1 calc . . R
C92 C 0.4050(4) 1.0403(3) 0.4458(2) 0.060(2) Uiso 1 d . . .
H92 H 0.4143 1.0793 0.4582 0.072 Uiso 1 calc . . R
C93 C 0.4670(4) 1.0061(3) 0.4384(2) 0.060(2) Uiso 1 d . . .
C94 C 0.5367(5) 1.0354(4) 0.4497(3) 0.068(2) Uiso 1 d . . .
C95 C 0.5498(5) 1.0939(4) 0.4676(3) 0.083(3) Uiso 1 d . . .
H95 H 0.5113 1.1168 0.4734 0.100 Uiso 1 calc . . R
C96 C 0.6169(6) 1.1197(5) 0.4773(3) 0.100(3) Uiso 1 d . . .
H96 H 0.6251 1.1583 0.4905 0.121 Uiso 1 calc . . R
C97 C 0.6719(6) 1.0838(4) 0.4658(3) 0.091(3) Uiso 1 d . . .
H97 H 0.7177 1.1005 0.4715 0.109 Uiso 1 calc . . R
C98 C 0.6648(5) 1.0288(4) 0.4476(3) 0.086(3) Uiso 1 d . . .
H98 H 0.7037 1.0088 0.4397 0.103 Uiso 1 calc . . R
C99 C 0.5969(5) 1.0009(4) 0.4404(3) 0.069(2) Uiso 1 d . . .
C100 C 0.5877(6) 0.9433(4) 0.4248(3) 0.091(3) Uiso 1 d . . .
H100 H 0.6277 0.9213 0.4203 0.109 Uiso 1 calc . . R
C101 C 0.5200(5) 0.9139(4) 0.4149(3) 0.082(3) Uiso 1 d . . .
H101 H 0.5165 0.8738 0.4041 0.099 Uiso 1 calc . . R
C102 C 0.4568(5) 0.9461(4) 0.4215(3) 0.066(2) Uiso 1 d . . .
C103 C 0.2214(6) 0.8392(4) 0.4275(3) 0.086(3) Uiso 1 d . . .
C104 C 0.2167(6) 0.7734(4) 0.4389(3) 0.094(3) Uiso 1 d . . .
H104 H 0.2568 0.7483 0.4409 0.113 Uiso 1 calc . . R
C105 C 0.1558(6) 0.7495(5) 0.4464(3) 0.108(3) Uiso 1 d . . .
H105 H 0.1541 0.7073 0.4516 0.130 Uiso 1 calc . . R
C106 C 0.0936(6) 0.7848(4) 0.4469(3) 0.087(3) Uiso 1 d . . .
C107 C 0.0271(7) 0.7588(6) 0.4556(3) 0.119(4) Uiso 1 d . . .
H107 H 0.0246 0.7165 0.4605 0.143 Uiso 1 calc . . R
C108 C -0.0302(7) 0.7935(5) 0.4568(3) 0.117(4) Uiso 1 d . . .
H108 H -0.0720 0.7761 0.4629 0.141 Uiso 1 calc . . R
C109 C -0.0260(7) 0.8553(6) 0.4487(3) 0.123(4) Uiso 1 d . . .
H109 H -0.0657 0.8794 0.4507 0.148 Uiso 1 calc . . R
C110 C 0.0330(6) 0.8850(5) 0.4379(3) 0.099(3) Uiso 1 d . . .
H110 H 0.0321 0.9272 0.4321 0.119 Uiso 1 calc . . R
C111 C 0.0940(5) 0.8496(4) 0.4359(3) 0.078(3) Uiso 1 d . . .
C112 C 0.1589(5) 0.8750(4) 0.4232(3) 0.070(2) Uiso 1 d . . .
C113 C 0.1536(5) 0.9308(4) 0.4002(3) 0.073(2) Uiso 1 d . . .
H113 H 0.1078 0.9462 0.3909 0.088 Uiso 1 calc . . R
C114 C 0.1926(4) 1.0158(3) 0.3615(2) 0.058(2) Uiso 1 d . . .
C115 C 0.2360(5) 1.0272(3) 0.3331(2) 0.064(2) Uiso 1 d . . .
H115 H 0.2753 1.0018 0.3328 0.077 Uiso 1 calc . . R
C116 C 0.2234(5) 1.0762(4) 0.3041(3) 0.081(3) Uiso 1 d . . .
H116 H 0.2536 1.0839 0.2843 0.098 Uiso 1 calc . . R
C117 C 0.1649(5) 1.1134(4) 0.3054(3) 0.080(3) Uiso 1 d . . .
C118 C 0.1196(5) 1.1014(4) 0.3338(3) 0.074(2) Uiso 1 d . . .
H118 H 0.0785 1.1250 0.3326 0.088 Uiso 1 calc . . R
C119 C 0.1343(5) 1.0549(4) 0.3639(3) 0.072(2) Uiso 1 d . . .
H119 H 0.1067 1.0494 0.3854 0.086 Uiso 1 calc . . R
C120 C 0.1425(5) 1.2181(4) 0.2903(3) 0.072(2) Uiso 1 d . . .
C121 C 0.1894(4) 1.2435(3) 0.3222(2) 0.064(2) Uiso 1 d . . .
H121 H 0.2271 1.2200 0.3371 0.077 Uiso 1 calc . . R
C122 C 0.1825(5) 1.3034(4) 0.3331(3) 0.072(2) Uiso 1 d . . .
H122 H 0.2142 1.3208 0.3562 0.087 Uiso 1 calc . . R
C123 C 0.1270(4) 1.3396(4) 0.3093(3) 0.064(2) Uiso 1 d . . .
C124 C 0.0784(5) 1.3135(4) 0.2791(3) 0.084(3) Uiso 1 d . . .
H124 H 0.0395 1.3370 0.2657 0.101 Uiso 1 calc . . R
C125 C 0.0832(5) 1.2524(4) 0.2665(3) 0.081(3) Uiso 1 d . . .
H125 H 0.0502 1.2347 0.2441 0.098 Uiso 1 calc . . R
C126 C 0.1761(5) 1.4407(4) 0.3173(3) 0.072(2) Uiso 1 d . . .
H126 H 0.2139 1.4212 0.3076 0.087 Uiso 1 calc . . R
C127 C 0.1859(5) 1.5024(4) 0.3269(3) 0.080(3) Uiso 1 d . . .
C128 C 0.2535(5) 1.5303(4) 0.3191(3) 0.077(3) Uiso 1 d . . .
C129 C 0.3018(6) 1.5003(5) 0.2998(3) 0.107(3) Uiso 1 d . . .
H129 H 0.2939 1.4597 0.2903 0.129 Uiso 1 calc . . R
C130 C 0.3649(8) 1.5322(6) 0.2941(4) 0.145(5) Uiso 1 d . . .
H130 H 0.3990 1.5118 0.2814 0.174 Uiso 1 calc . . R
C131 C 0.3766(8) 1.5931(6) 0.3073(4) 0.141(4) Uiso 1 d . . .
H131 H 0.4164 1.6138 0.3012 0.169 Uiso 1 calc . . R
C132 C 0.3312(7) 1.6231(6) 0.3288(4) 0.124(4) Uiso 1 d . . .
H132 H 0.3397 1.6635 0.3387 0.149 Uiso 1 calc . . R
C133 C 0.2694(7) 1.5898(5) 0.3358(4) 0.115(4) Uiso 1 d . . .
C134 C 0.2156(8) 1.6260(6) 0.3542(4) 0.145(5) Uiso 1 d . . .
H134 H 0.2237 1.6671 0.3625 0.175 Uiso 1 calc . . R
C135 C 0.1537(7) 1.5966(5) 0.3584(4) 0.118(4) Uiso 1 d . . .
H135 H 0.1213 1.6184 0.3716 0.142 Uiso 1 calc . . R
C136 C 0.1357(6) 1.5377(5) 0.3448(3) 0.087(3) Uiso 1 d . . .
O13 O 0.4492(6) 1.7725(5) 0.3471(4) 0.205(4) Uiso 1 d . . .
Cl2 Cl -0.1201(6) 0.5690(5) 0.4193(3) 0.394(5) Uiso 1 d . . D
Cl1 Cl -0.0162(11) 0.5605(11) 0.4320(10) 0.818(17) Uiso 1 d . . D
Cl3 Cl -0.0611(11) 0.6288(9) 0.3484(7) 0.689(12) Uiso 1 d . . D
C137 C -0.0232(14) 0.6479(12) 0.3992(8) 0.303(12) Uiso 1 d . . D
O18 O 0.5282(8) 0.2792(6) 0.5095(4) 0.253(6) Uiso 1 d . . .
O20A O 0.4239(11) 0.2531(9) 0.4400(7) 0.178(7) Uiso 0.50 d . . .
O19 O 0.4711(10) 0.3805(8) 0.2854(6) 0.332(8) Uiso 1 d . . .
O14 O 0.3868(15) 1.7702(12) 0.3887(10) 0.483(15) Uiso 1 d . . .
O15 O -0.1199(14) 1.1441(11) 0.3080(9) 0.472(14) Uiso 1 d . . .
O20 O 0.3968(11) 0.2546(9) 0.3958(7) 0.170(7) Uiso 0.50 d . . .
O16 O -0.1390(7) 1.0284(5) 0.4456(4) 0.213(5) Uiso 1 d . . .
O17 O -0.0127(8) 1.0638(6) 0.4341(5) 0.273(6) Uiso 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.907(5) . ?
Cu1 O1 1.905(5) . ?
Cu1 N6 1.944(6) . ?
Cu1 N7 1.970(6) . ?
Cu4 O9 1.876(6) . ?
Cu4 O10 1.897(6) . ?
Cu4 N2 1.945(6) . ?
Cu4 N3 1.961(6) . ?
Cu2 O3 1.899(6) . ?
Cu2 N12 1.956(7) . ?
Cu2 N5 1.929(6) . ?
Cu2 O4 1.874(6) . ?
Cu3 O8 1.891(6) . ?
Cu3 O7 1.905(6) . ?
Cu3 N1 1.966(7) . ?
Cu3 N4 1.968(7) . ?
O8 C1 1.263(11) . ?
O11 C15 1.389(10) . ?
O11 C18 1.405(9) . ?
O9 C34 1.299(10) . ?
O10 C35 1.321(10) . ?
O12 C49 1.414(9) . ?
O12 C52 1.427(9) . ?
O7 C68 1.323(10) . ?
O3 C69 1.297(11) . ?
O6 C83 1.372(8) . ?
O6 C86 1.432(9) . ?
O2 C102 1.240(9) . ?
O1 C103 1.285(11) . ?
O5 C117 1.382(10) . ?
O5 C120 1.369(9) . ?
N12 C123 1.458(9) . ?
N12 C126 1.325(10) . ?
N1 C11 1.278(10) . ?
N1 C12 1.351(10) . ?
N2 C21 1.427(9) . ?
N2 C24 1.299(9) . ?
N3 C45 1.329(10) . ?
N3 C46 1.442(9) . ?
N4 C55 1.404(10) . ?
N4 C58 1.300(10) . ?
N5 C79 1.311(10) . ?
N5 C80 1.461(10) . ?
N6 C89 1.404(8) . ?
N6 C92 1.289(9) . ?
N7 C113 1.321(10) . ?
N7 C114 1.429(9) . ?
O4 C136 1.287(11) . ?
C1 C2 1.441(13) . ?
C1 C10 1.395(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.401(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(14) . ?
C4 C5 1.539(14) . ?
C4 C9 1.359(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.224(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.318(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.401(14) . ?
C8 H8 0.9300 . ?
C8 C9 1.309(12) . ?
C9 C10 1.496(12) . ?
C10 C11 1.453(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(11) . ?
C12 C17 1.469(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.316(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(11) . ?
C15 C16 1.367(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.345(11) . ?
C18 C23 1.327(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.313(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(11) . ?
C21 C22 1.370(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.399(10) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.380(10) . ?
C25 C26 1.540(12) . ?
C25 C34 1.387(11) . ?
C26 C27 1.403(12) . ?
C26 C31 1.396(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.415(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.310(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.301(13) . ?
C30 H30 0.9300 . ?
C30 C31 1.462(13) . ?
C31 C32 1.374(13) . ?
C32 H32 0.9300 . ?
C32 C33 1.355(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.453(12) . ?
C35 C36 1.479(12) . ?
C35 C44 1.387(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.343(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.354(11) . ?
C38 C39 1.394(11) . ?
C38 C43 1.403(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.308(12) . ?
C40 H40 0.9300 . ?
C40 C41 1.396(13) . ?
C41 H41 0.9300 . ?
C41 C42 1.430(12) . ?
C42 H42 0.9300 . ?
C42 C43 1.367(11) . ?
C43 C44 1.461(11) . ?
C44 C45 1.379(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.397(10) . ?
C46 C51 1.367(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.396(10) . ?
C48 H48 0.9300 . ?
C48 C49 1.341(10) . ?
C49 C50 1.392(10) . ?
C50 H50 0.9300 . ?
C50 C51 1.368(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.385(11) . ?
C52 C57 1.329(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.382(11) . ?
C54 H54 0.9300 . ?
C54 C55 1.386(11) . ?
C55 C56 1.348(10) . ?
C56 H56 0.9300 . ?
C56 C57 1.406(10) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C58 C59 1.454(11) . ?
C59 C60 1.445(11) . ?
C59 C68 1.368(10) . ?
C60 C61 1.391(11) . ?
C60 C65 1.367(11) . ?
C61 H61 0.9300 . ?
C61 C62 1.433(12) . ?
C62 H62 0.9300 . ?
C62 C63 1.416(13) . ?
C63 H63 0.9300 . ?
C63 C64 1.435(13) . ?
C64 H64 0.9300 . ?
C64 C65 1.417(13) . ?
C65 C66 1.339(10) . ?
C66 H66 0.9300 . ?
C66 C67 1.364(11) . ?
C67 H67 0.9300 . ?
C67 C68 1.439(11) . ?
C69 C70 1.510(12) . ?
C69 C78 1.372(11) . ?
C70 H70 0.9300 . ?
C70 C71 1.350(11) . ?
C71 H71 0.9300 . ?
C71 C72 1.360(12) . ?
C72 C73 1.371(14) . ?
C72 C77 1.475(13) . ?
C73 H73 0.9300 . ?
C73 C74 1.348(16) . ?
C74 H74 0.9300 . ?
C74 C75 1.456(18) . ?
C75 H75 0.9300 . ?
C75 C76 1.402(17) . ?
C76 H76 0.9300 . ?
C76 C77 1.398(13) . ?
C77 C78 1.467(12) . ?
C78 C79 1.404(11) . ?
C79 H79 0.9300 . ?
C80 C81 1.328(10) . ?
C80 C85 1.366(10) . ?
C81 H81 0.9300 . ?
C81 C82 1.406(10) . ?
C82 H82 0.9300 . ?
C82 C83 1.390(10) . ?
C83 C84 1.334(10) . ?
C84 H84 0.9300 . ?
C84 C85 1.437(10) . ?
C85 H85 0.9300 . ?
C86 C87 1.350(10) . ?
C86 C91 1.354(11) . ?
C87 H87 0.9300 . ?
C87 C88 1.385(10) . ?
C88 H88 0.9300 . ?
C88 C89 1.374(10) . ?
C89 C90 1.361(9) . ?
C90 H90 0.9300 . ?
C90 C91 1.389(10) . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C92 C93 1.447(10) . ?
C93 C94 1.456(11) . ?
C93 C102 1.401(10) . ?
C94 C95 1.385(10) . ?
C94 C99 1.441(11) . ?
C95 H95 0.9300 . ?
C95 C96 1.377(12) . ?
C96 H96 0.9300 . ?
C96 C97 1.401(12) . ?
C97 H97 0.9300 . ?
C97 C98 1.314(11) . ?
C98 H98 0.9300 . ?
C98 C99 1.406(11) . ?
C99 C100 1.337(10) . ?
C100 H100 0.9300 . ?
C100 C101 1.420(12) . ?
C101 H101 0.9300 . ?
C101 C102 1.436(11) . ?
C103 C104 1.474(12) . ?
C103 C112 1.406(12) . ?
C104 H104 0.9300 . ?
C104 C105 1.326(13) . ?
C105 H105 0.9300 . ?
C105 C106 1.412(13) . ?
C106 C107 1.456(14) . ?
C106 C111 1.443(11) . ?
C107 H107 0.9300 . ?
C107 C108 1.331(14) . ?
C108 H108 0.9300 . ?
C108 C109 1.365(13) . ?
C109 H109 0.9300 . ?
C109 C110 1.388(14) . ?
C110 H110 0.9300 . ?
C110 C111 1.401(12) . ?
C111 C112 1.469(12) . ?
C112 C113 1.397(10) . ?
C113 H113 0.9300 . ?
C114 C115 1.339(10) . ?
C114 C119 1.408(10) . ?
C115 H115 0.9300 . ?
C115 C116 1.382(10) . ?
C116 H116 0.9300 . ?
C116 C117 1.381(11) . ?
C117 C118 1.366(11) . ?
C118 H118 0.9300 . ?
C118 C119 1.368(10) . ?
C119 H119 0.9300 . ?
C120 C121 1.327(10) . ?
C120 C125 1.439(11) . ?
C121 H121 0.9300 . ?
C121 C122 1.353(10) . ?
C122 H122 0.9300 . ?
C122 C123 1.410(10) . ?
C123 C124 1.320(10) . ?
C124 H124 0.9300 . ?
C124 C125 1.387(11) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C126 C127 1.373(11) . ?
C127 C128 1.480(12) . ?
C127 C136 1.415(12) . ?
C128 C129 1.353(12) . ?
C128 C133 1.400(13) . ?
C129 H129 0.9300 . ?
C129 C130 1.425(15) . ?
C130 H130 0.9300 . ?
C130 C131 1.386(15) . ?
C131 H131 0.9300 . ?
C131 C132 1.351(15) . ?
C132 H132 0.9300 . ?
C132 C133 1.428(15) . ?
C133 C134 1.484(16) . ?
C134 H134 0.9300 . ?
C134 C135 1.366(15) . ?
C135 H135 0.9300 . ?
C135 C136 1.367(13) . ?
Cl2 Cl1 1.955(16) . ?
Cl1 C137 2.14(3) . ?
Cl3 C137 1.663(16) . ?
O20A O20 1.38(2) . ?

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 Cu1 N6 93.1(2) . . ?
O2 Cu1 N7 152.7(3) . . ?
O1 Cu1 O2 87.6(2) . . ?
O1 Cu1 N6 156.4(3) . . ?
O1 Cu1 N7 90.9(3) . . ?
N6 Cu1 N7 98.9(2) . . ?
O9 Cu4 O10 89.1(3) . . ?
O9 Cu4 N2 92.9(3) . . ?
O9 Cu4 N3 148.6(3) . . ?
O10 Cu4 N2 150.2(3) . . ?
O10 Cu4 N3 92.9(3) . . ?
N2 Cu4 N3 100.5(3) . . ?
O3 Cu2 N12 154.7(3) . . ?
O3 Cu2 N5 91.1(3) . . ?
N5 Cu2 N12 100.9(3) . . ?
O4 Cu2 O3 87.3(3) . . ?
O4 Cu2 N12 92.9(3) . . ?
O4 Cu2 N5 150.0(3) . . ?
O8 Cu3 O7 88.0(2) . . ?
O8 Cu3 N1 91.8(3) . . ?
O8 Cu3 N4 153.3(3) . . ?
O7 Cu3 N1 154.2(3) . . ?
O7 Cu3 N4 92.4(3) . . ?
N1 Cu3 N4 99.1(3) . . ?
C1 O8 Cu3 126.1(6) . . ?
C15 O11 C18 118.8(7) . . ?
C34 O9 Cu4 128.8(6) . . ?
C35 O10 Cu4 126.2(5) . . ?
C49 O12 C52 115.8(6) . . ?
C68 O7 Cu3 127.5(5) . . ?
C69 O3 Cu2 123.2(6) . . ?
C83 O6 C86 117.0(6) . . ?
C102 O2 Cu1 127.7(5) . . ?
C103 O1 Cu1 124.0(6) . . ?
C120 O5 C117 116.2(7) . . ?
C123 N12 Cu2 121.7(5) . . ?
C126 N12 Cu2 121.4(6) . . ?
C126 N12 C123 116.9(7) . . ?
C11 N1 Cu3 120.4(7) . . ?
C11 N1 C12 117.4(8) . . ?
C12 N1 Cu3 122.2(6) . . ?
C21 N2 Cu4 120.7(5) . . ?
C24 N2 Cu4 122.1(6) . . ?
C24 N2 C21 117.2(7) . . ?
C45 N3 Cu4 123.8(6) . . ?
C45 N3 C46 117.5(6) . . ?
C46 N3 Cu4 118.7(5) . . ?
C55 N4 Cu3 122.0(5) . . ?
C58 N4 Cu3 124.4(6) . . ?
C58 N4 C55 113.6(7) . . ?
C79 N5 Cu2 125.3(6) . . ?
C79 N5 C80 116.4(7) . . ?
C80 N5 Cu2 118.3(5) . . ?
C89 N6 Cu1 120.9(5) . . ?
C92 N6 Cu1 123.1(5) . . ?
C92 N6 C89 115.9(6) . . ?
C113 N7 Cu1 120.3(6) . . ?
C113 N7 C114 120.5(7) . . ?
C114 N7 Cu1 119.2(5) . . ?
C136 O4 Cu2 130.6(6) . . ?
O8 C1 C2 117.9(10) . . ?
O8 C1 C10 124.8(9) . . ?
C10 C1 C2 116.9(11) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(12) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(12) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 119.3(11) . . ?
C9 C4 C3 123.1(12) . . ?
C9 C4 C5 116.2(11) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.4(13) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 117.6 . . ?
C5 C6 C7 124.9(15) . . ?
C7 C6 H6 117.6 . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.7(13) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(11) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C10 115.8(10) . . ?
C8 C9 C4 119.9(11) . . ?
C8 C9 C10 124.2(9) . . ?
C1 C10 C9 121.2(9) . . ?
C1 C10 C11 119.6(9) . . ?
C11 C10 C9 118.7(9) . . ?
N1 C11 C10 127.7(10) . . ?
N1 C11 H11 116.1 . . ?
C10 C11 H11 116.1 . . ?
N1 C12 C13 121.8(8) . . ?
N1 C12 C17 121.4(8) . . ?
C13 C12 C17 116.7(8) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(9) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 118.7 . . ?
C13 C14 C15 122.6(9) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 O11 120.6(8) . . ?
C16 C15 O11 120.8(9) . . ?
C16 C15 C14 118.6(9) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.1(9) . . ?
C17 C16 H16 118.9 . . ?
C12 C17 H17 120.9 . . ?
C16 C17 C12 118.3(9) . . ?
C16 C17 H17 120.9 . . ?
C19 C18 O11 119.7(9) . . ?
C23 C18 O11 119.7(9) . . ?
C23 C18 C19 120.6(9) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.0(9) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.7(9) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 N2 120.9(8) . . ?
C22 C21 N2 121.4(8) . . ?
C22 C21 C20 117.7(8) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(9) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 118.5(9) . . ?
C18 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
N2 C24 H24 115.3 . . ?
N2 C24 C25 129.4(9) . . ?
C25 C24 H24 115.3 . . ?
C24 C25 C26 118.6(8) . . ?
C24 C25 C34 122.5(9) . . ?
C34 C25 C26 118.5(8) . . ?
C27 C26 C25 122.5(8) . . ?
C31 C26 C25 117.6(9) . . ?
C31 C26 C27 119.8(10) . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.7(10) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.0(12) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 116.7 . . ?
C30 C29 C28 126.5(13) . . ?
C30 C29 H29 116.7 . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 118.0(11) . . ?
C31 C30 H30 121.0 . . ?
C26 C31 C30 117.8(10) . . ?
C32 C31 C26 121.8(10) . . ?
C32 C31 C30 120.3(10) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.7(11) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 118.5 . . ?
C32 C33 C34 123.1(11) . . ?
C34 C33 H33 118.5 . . ?
O9 C34 C25 123.1(8) . . ?
O9 C34 C33 118.6(9) . . ?
C25 C34 C33 117.4(9) . . ?
O10 C35 C36 113.3(8) . . ?
O10 C35 C44 126.9(8) . . ?
C44 C35 C36 119.8(9) . . ?
C35 C36 H36 121.1 . . ?
C37 C36 C35 117.8(9) . . ?
C37 C36 H36 121.1 . . ?
C36 C37 H37 117.6 . . ?
C36 C37 C38 124.9(10) . . ?
C38 C37 H37 117.6 . . ?
C37 C38 C39 124.1(9) . . ?
C37 C38 C43 119.2(9) . . ?
C39 C38 C43 116.7(8) . . ?
C38 C39 H39 117.2 . . ?
C40 C39 C38 125.5(10) . . ?
C40 C39 H39 117.2 . . ?
C39 C40 H40 120.8 . . ?
C39 C40 C41 118.3(11) . . ?
C41 C40 H40 120.8 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.4(10) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.6(10) . . ?
C43 C42 H42 120.2 . . ?
C38 C43 C44 120.0(8) . . ?
C42 C43 C38 120.4(9) . . ?
C42 C43 C44 119.6(9) . . ?
C35 C44 C43 118.1(8) . . ?
C45 C44 C35 121.8(8) . . ?
C45 C44 C43 120.0(7) . . ?
N3 C45 C44 127.5(8) . . ?
N3 C45 H45 116.3 . . ?
C44 C45 H45 116.3 . . ?
C47 C46 N3 120.1(7) . . ?
C51 C46 N3 119.7(7) . . ?
C51 C46 C47 120.0(8) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 119.0(8) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.8(8) . . ?
C49 C48 H48 120.6 . . ?
C48 C49 O12 120.1(7) . . ?
C48 C49 C50 123.4(8) . . ?
C50 C49 O12 116.2(7) . . ?
C49 C50 H50 121.3 . . ?
C51 C50 C49 117.3(8) . . ?
C51 C50 H50 121.3 . . ?
C46 C51 H51 119.3 . . ?
C50 C51 C46 121.4(8) . . ?
C50 C51 H51 119.3 . . ?
C53 C52 O12 115.0(8) . . ?
C57 C52 O12 121.9(8) . . ?
C57 C52 C53 122.9(9) . . ?
C52 C53 H53 121.0 . . ?
C54 C53 C52 118.1(9) . . ?
C54 C53 H53 121.0 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 120.9(9) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 N4 118.3(8) . . ?
C56 C55 N4 124.1(8) . . ?
C56 C55 C54 117.6(9) . . ?
C55 C56 H56 118.5 . . ?
C55 C56 C57 123.1(8) . . ?
C57 C56 H56 118.5 . . ?
C52 C57 C56 117.2(8) . . ?
C52 C57 H57 121.4 . . ?
C56 C57 H57 121.4 . . ?
N4 C58 H58 116.3 . . ?
N4 C58 C59 127.4(8) . . ?
C59 C58 H58 116.3 . . ?
C60 C59 C58 119.9(8) . . ?
C68 C59 C58 120.9(8) . . ?
C68 C59 C60 119.2(8) . . ?
C61 C60 C59 120.4(8) . . ?
C65 C60 C59 117.7(8) . . ?
C65 C60 C61 121.9(9) . . ?
C60 C61 H61 119.3 . . ?
C60 C61 C62 121.4(9) . . ?
C62 C61 H61 119.3 . . ?
C61 C62 H62 121.1 . . ?
C63 C62 C61 117.7(10) . . ?
C63 C62 H62 121.1 . . ?
C62 C63 H63 120.4 . . ?
C62 C63 C64 119.2(11) . . ?
C64 C63 H63 120.4 . . ?
C63 C64 H64 119.4 . . ?
C65 C64 C63 121.2(11) . . ?
C65 C64 H64 119.4 . . ?
C60 C65 C64 118.6(8) . . ?
C66 C65 C60 122.6(9) . . ?
C66 C65 C64 118.7(9) . . ?
C65 C66 H66 119.0 . . ?
C65 C66 C67 122.1(9) . . ?
C67 C66 H66 119.0 . . ?
C66 C67 H67 121.1 . . ?
C66 C67 C68 117.7(9) . . ?
C68 C67 H67 121.1 . . ?
O7 C68 C59 126.4(8) . . ?
O7 C68 C67 113.1(8) . . ?
C59 C68 C67 120.3(9) . . ?
O3 C69 C70 113.9(8) . . ?
O3 C69 C78 127.9(9) . . ?
C78 C69 C70 118.2(9) . . ?
C69 C70 H70 120.8 . . ?
C71 C70 C69 118.5(9) . . ?
C71 C70 H70 120.8 . . ?
C70 C71 H71 117.1 . . ?
C70 C71 C72 125.8(10) . . ?
C72 C71 H71 117.1 . . ?
C71 C72 C73 125.1(11) . . ?
C71 C72 C77 118.0(10) . . ?
C73 C72 C77 116.9(10) . . ?
C72 C73 H73 117.9 . . ?
C74 C73 C72 124.3(14) . . ?
C74 C73 H73 117.9 . . ?
C73 C74 H74 120.2 . . ?
C73 C74 C75 119.7(16) . . ?
C75 C74 H74 120.2 . . ?
C74 C75 H75 120.9 . . ?
C76 C75 C74 118.2(15) . . ?
C76 C75 H75 120.9 . . ?
C75 C76 H76 119.6 . . ?
C77 C76 C75 120.8(13) . . ?
C77 C76 H76 119.6 . . ?
C76 C77 C72 119.7(11) . . ?
C76 C77 C78 122.3(10) . . ?
C78 C77 C72 117.7(9) . . ?
C69 C78 C77 121.3(9) . . ?
C69 C78 C79 121.1(9) . . ?
C79 C78 C77 117.5(9) . . ?
N5 C79 C78 123.8(9) . . ?
N5 C79 H79 118.1 . . ?
C78 C79 H79 118.1 . . ?
C81 C80 N5 119.4(8) . . ?
C81 C80 C85 118.8(8) . . ?
C85 C80 N5 121.7(7) . . ?
C80 C81 H81 118.4 . . ?
C80 C81 C82 123.2(8) . . ?
C82 C81 H81 118.4 . . ?
C81 C82 H82 121.6 . . ?
C83 C82 C81 116.8(7) . . ?
C83 C82 H82 121.6 . . ?
O6 C83 C82 116.9(7) . . ?
C84 C83 O6 120.5(7) . . ?
C84 C83 C82 122.4(8) . . ?
C83 C84 H84 121.0 . . ?
C83 C84 C85 118.0(8) . . ?
C85 C84 H84 121.0 . . ?
C80 C85 C84 120.8(8) . . ?
C80 C85 H85 119.6 . . ?
C84 C85 H85 119.6 . . ?
C87 C86 O6 117.3(8) . . ?
C87 C86 C91 123.9(9) . . ?
C91 C86 O6 118.7(7) . . ?
C86 C87 H87 120.7 . . ?
C86 C87 C88 118.5(9) . . ?
C88 C87 H87 120.7 . . ?
C87 C88 H88 119.1 . . ?
C89 C88 C87 121.8(8) . . ?
C89 C88 H88 119.1 . . ?
C88 C89 N6 120.8(7) . . ?
C90 C89 N6 124.0(7) . . ?
C90 C89 C88 115.2(7) . . ?
C89 C90 H90 116.9 . . ?
C89 C90 C91 126.2(9) . . ?
C91 C90 H90 116.9 . . ?
C86 C91 C90 114.3(8) . . ?
C86 C91 H91 122.8 . . ?
C90 C91 H91 122.8 . . ?
N6 C92 H92 115.4 . . ?
N6 C92 C93 129.1(7) . . ?
C93 C92 H92 115.4 . . ?
C92 C93 C94 118.3(7) . . ?
C102 C93 C92 118.2(8) . . ?
C102 C93 C94 123.5(8) . . ?
C95 C94 C93 125.7(8) . . ?
C95 C94 C99 117.5(8) . . ?
C99 C94 C93 116.8(7) . . ?
C94 C95 H95 118.3 . . ?
C96 C95 C94 123.4(10) . . ?
C96 C95 H95 118.3 . . ?
C95 C96 H96 122.4 . . ?
C95 C96 C97 115.2(10) . . ?
C97 C96 H96 122.4 . . ?
C96 C97 H97 117.0 . . ?
C98 C97 C96 126.0(11) . . ?
C98 C97 H97 117.0 . . ?
C97 C98 H98 120.7 . . ?
C97 C98 C99 118.6(10) . . ?
C99 C98 H98 120.7 . . ?
C98 C99 C94 119.1(8) . . ?
C100 C99 C94 119.9(9) . . ?
C100 C99 C98 121.0(9) . . ?
C99 C100 H100 118.3 . . ?
C99 C100 C101 123.4(10) . . ?
C101 C100 H100 118.3 . . ?
C100 C101 H101 119.9 . . ?
C100 C101 C102 120.2(9) . . ?
C102 C101 H101 119.9 . . ?
O2 C102 C93 128.6(8) . . ?
O2 C102 C101 115.2(8) . . ?
C93 C102 C101 116.2(8) . . ?
O1 C103 C104 116.8(9) . . ?
O1 C103 C112 125.1(9) . . ?
C112 C103 C104 117.9(10) . . ?
C103 C104 H104 119.6 . . ?
C105 C104 C103 120.8(11) . . ?
C105 C104 H104 119.6 . . ?
C104 C105 H105 118.3 . . ?
C104 C105 C106 123.5(11) . . ?
C106 C105 H105 118.3 . . ?
C105 C106 C107 123.5(10) . . ?
C105 C106 C111 118.9(10) . . ?
C111 C106 C107 117.5(10) . . ?
C106 C107 H107 118.9 . . ?
C108 C107 C106 122.2(12) . . ?
C108 C107 H107 118.9 . . ?
C107 C108 H108 121.0 . . ?
C107 C108 C109 118.1(13) . . ?
C109 C108 H108 121.0 . . ?
C108 C109 H109 117.4 . . ?
C108 C109 C110 125.1(13) . . ?
C110 C109 H109 117.4 . . ?
C109 C110 H110 120.9 . . ?
C109 C110 C111 118.2(10) . . ?
C111 C110 H110 120.9 . . ?
C106 C111 C112 117.8(9) . . ?
C110 C111 C106 118.7(10) . . ?
C110 C111 C112 123.5(9) . . ?
C103 C112 C111 120.5(8) . . ?
C113 C112 C103 120.4(9) . . ?
C113 C112 C111 118.3(8) . . ?
N7 C113 C112 127.0(9) . . ?
N7 C113 H113 116.5 . . ?
C112 C113 H113 116.5 . . ?
C115 C114 N7 119.3(7) . . ?
C115 C114 C119 120.6(8) . . ?
C119 C114 N7 120.0(7) . . ?
C114 C115 H115 119.4 . . ?
C114 C115 C116 121.2(8) . . ?
C116 C115 H115 119.4 . . ?
C115 C116 H116 120.9 . . ?
C117 C116 C115 118.3(9) . . ?
C117 C116 H116 120.9 . . ?
C116 C117 O5 117.8(9) . . ?
C118 C117 O5 121.1(8) . . ?
C118 C117 C116 120.9(9) . . ?
C117 C118 H118 119.8 . . ?
C117 C118 C119 120.5(9) . . ?
C119 C118 H118 119.8 . . ?
C114 C119 H119 120.9 . . ?
C118 C119 C114 118.2(8) . . ?
C118 C119 H119 120.9 . . ?
O5 C120 C125 114.6(7) . . ?
C121 C120 O5 123.1(8) . . ?
C121 C120 C125 122.0(8) . . ?
C120 C121 H121 120.0 . . ?
C120 C121 C122 120.0(8) . . ?
C122 C121 H121 120.0 . . ?
C121 C122 H122 120.0 . . ?
C121 C122 C123 120.0(8) . . ?
C123 C122 H122 120.0 . . ?
C122 C123 N12 120.3(7) . . ?
C124 C123 N12 119.8(8) . . ?
C124 C123 C122 119.9(8) . . ?
C123 C124 H124 118.9 . . ?
C123 C124 C125 122.3(9) . . ?
C125 C124 H124 118.9 . . ?
C120 C125 H125 122.2 . . ?
C124 C125 C120 115.7(8) . . ?
C124 C125 H125 122.2 . . ?
N12 C126 H126 115.3 . . ?
N12 C126 C127 129.5(9) . . ?
C127 C126 H126 115.2 . . ?
C126 C127 C128 116.8(9) . . ?
C126 C127 C136 122.3(9) . . ?
C136 C127 C128 120.9(9) . . ?
C129 C128 C127 123.9(9) . . ?
C129 C128 C133 119.2(10) . . ?
C133 C128 C127 116.8(10) . . ?
C128 C129 H129 120.7 . . ?
C128 C129 C130 118.6(11) . . ?
C130 C129 H129 120.7 . . ?
C129 C130 H130 119.4 . . ?
C131 C130 C129 121.2(14) . . ?
C131 C130 H130 119.4 . . ?
C130 C131 H131 119.3 . . ?
C132 C131 C130 121.3(14) . . ?
C132 C131 H131 119.3 . . ?
C131 C132 H132 121.6 . . ?
C131 C132 C133 116.9(13) . . ?
C133 C132 H132 121.6 . . ?
C128 C133 C132 122.4(12) . . ?
C128 C133 C134 120.7(12) . . ?
C132 C133 C134 115.9(12) . . ?
C133 C134 H134 121.4 . . ?
C135 C134 C133 117.3(13) . . ?
C135 C134 H134 121.4 . . ?
C134 C135 H135 117.3 . . ?
C134 C135 C136 125.3(13) . . ?
C136 C135 H135 117.3 . . ?
O4 C136 C127 122.5(9) . . ?
O4 C136 C135 119.2(11) . . ?
C135 C136 C127 118.3(11) . . ?
Cl2 Cl1 C137 81.3(12) . . ?
Cl3 C137 Cl1 102.2(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O2 C102 C93 0.4(13) . . . . ?
Cu1 O2 C102 C101 179.9(5) . . . . ?
Cu1 O1 C103 C104 -167.1(6) . . . . ?
Cu1 O1 C103 C112 17.6(13) . . . . ?
Cu1 N6 C89 C88 46.3(8) . . . . ?
Cu1 N6 C89 C90 -131.9(7) . . . . ?
Cu1 N6 C92 C93 4.8(12) . . . . ?
Cu1 N7 C113 C112 -9.6(12) . . . . ?
Cu1 N7 C114 C115 38.5(9) . . . . ?
Cu1 N7 C114 C119 -140.2(6) . . . . ?
Cu4 O9 C34 C25 -14.0(13) . . . . ?
Cu4 O9 C34 C33 177.1(6) . . . . ?
Cu4 O10 C35 C36 176.5(6) . . . . ?
Cu4 O10 C35 C44 -5.0(13) . . . . ?
Cu4 N2 C21 C20 -42.3(10) . . . . ?
Cu4 N2 C21 C22 136.1(7) . . . . ?
Cu4 N2 C24 C25 4.1(12) . . . . ?
Cu4 N3 C45 C44 0.4(12) . . . . ?
Cu4 N3 C46 C47 140.3(6) . . . . ?
Cu4 N3 C46 C51 -44.1(9) . . . . ?
Cu2 O3 C69 C70 -164.8(5) . . . . ?
Cu2 O3 C69 C78 15.1(14) . . . . ?
Cu2 N12 C123 C122 -123.1(7) . . . . ?
Cu2 N12 C123 C124 52.9(10) . . . . ?
Cu2 N12 C126 C127 4.6(12) . . . . ?
Cu2 N5 C79 C78 -8.1(13) . . . . ?
Cu2 N5 C80 C81 47.6(10) . . . . ?
Cu2 N5 C80 C85 -137.1(7) . . . . ?
Cu2 O4 C136 C127 1.3(14) . . . . ?
Cu2 O4 C136 C135 -178.3(7) . . . . ?
Cu3 O8 C1 C2 172.9(7) . . . . ?
Cu3 O8 C1 C10 -15.0(15) . . . . ?
Cu3 O7 C68 C59 10.8(13) . . . . ?
Cu3 O7 C68 C67 -173.2(6) . . . . ?
Cu3 N1 C11 C10 6.8(13) . . . . ?
Cu3 N1 C12 C13 -41.8(10) . . . . ?
Cu3 N1 C12 C17 134.3(7) . . . . ?
Cu3 N4 C55 C54 -56.6(10) . . . . ?
Cu3 N4 C55 C56 122.7(8) . . . . ?
Cu3 N4 C58 C59 1.4(12) . . . . ?
O8 Cu3 O7 C68 142.0(8) . . . . ?
O8 Cu3 N1 C11 -25.0(7) . . . . ?
O8 Cu3 N1 C12 152.8(7) . . . . ?
O8 Cu3 N4 C55 95.7(8) . . . . ?
O8 Cu3 N4 C58 -84.7(9) . . . . ?
O8 C1 C2 C3 -172.5(10) . . . . ?
O8 C1 C10 C9 174.6(9) . . . . ?
O8 C1 C10 C11 -14.3(15) . . . . ?
O11 C15 C16 C17 -177.1(8) . . . . ?
O11 C18 C19 C20 176.7(8) . . . . ?
O11 C18 C23 C22 -174.9(7) . . . . ?
O9 Cu4 O10 C35 157.9(7) . . . . ?
O9 Cu4 N2 C21 174.0(6) . . . . ?
O9 Cu4 N2 C24 -6.1(7) . . . . ?
O9 Cu4 N3 C45 -100.0(8) . . . . ?
O9 Cu4 N3 C46 78.3(7) . . . . ?
O10 Cu4 O9 C34 161.6(8) . . . . ?
O10 Cu4 N2 C21 80.6(8) . . . . ?
O10 Cu4 N2 C24 -99.4(8) . . . . ?
O10 Cu4 N3 C45 -7.0(7) . . . . ?
O10 Cu4 N3 C46 171.3(6) . . . . ?
O10 C35 C36 C37 177.5(8) . . . . ?
O10 C35 C44 C43 179.2(8) . . . . ?
O10 C35 C44 C45 -4.8(14) . . . . ?
O12 C49 C50 C51 173.5(7) . . . . ?
O12 C52 C53 C54 176.6(7) . . . . ?
O12 C52 C57 C56 -173.6(7) . . . . ?
O7 Cu3 O8 C1 -175.5(9) . . . . ?
O7 Cu3 N1 C11 -114.1(8) . . . . ?
O7 Cu3 N1 C12 63.8(9) . . . . ?
O7 Cu3 N4 C55 -174.1(6) . . . . ?
O7 Cu3 N4 C58 5.5(7) . . . . ?
O3 Cu2 N12 C123 -96.1(8) . . . . ?
O3 Cu2 N12 C126 82.1(9) . . . . ?
O3 Cu2 N5 C79 23.8(8) . . . . ?
O3 Cu2 N5 C80 -156.7(6) . . . . ?
O3 Cu2 O4 C136 -149.4(9) . . . . ?
O3 C69 C70 C71 -179.6(8) . . . . ?
O3 C69 C78 C77 -174.6(9) . . . . ?
O3 C69 C78 C79 10.4(16) . . . . ?
O6 C83 C84 C85 174.9(7) . . . . ?
O6 C86 C87 C88 -174.9(6) . . . . ?
O6 C86 C91 C90 175.6(7) . . . . ?
O2 Cu1 O1 C103 173.3(8) . . . . ?
O2 Cu1 N6 C89 177.0(5) . . . . ?
O2 Cu1 N6 C92 -3.5(7) . . . . ?
O2 Cu1 N7 C113 115.9(7) . . . . ?
O2 Cu1 N7 C114 -65.4(8) . . . . ?
O1 Cu1 O2 C102 -155.2(8) . . . . ?
O1 Cu1 N6 C89 -91.8(8) . . . . ?
O1 Cu1 N6 C92 87.7(9) . . . . ?
O1 Cu1 N7 C113 29.4(6) . . . . ?
O1 Cu1 N7 C114 -151.9(6) . . . . ?
O1 C103 C104 C105 -178.1(9) . . . . ?
O1 C103 C112 C111 -176.1(8) . . . . ?
O1 C103 C112 C113 14.8(14) . . . . ?
O5 C117 C118 C119 179.5(7) . . . . ?
O5 C120 C121 C122 172.8(8) . . . . ?
O5 C120 C125 C124 -173.7(8) . . . . ?
N12 Cu2 O3 C69 92.3(9) . . . . ?
N12 Cu2 N5 C79 -133.8(7) . . . . ?
N12 Cu2 N5 C80 45.7(6) . . . . ?
N12 Cu2 O4 C136 5.3(9) . . . . ?
N12 C123 C124 C125 177.5(8) . . . . ?
N12 C126 C127 C128 -177.8(8) . . . . ?
N12 C126 C127 C136 4.3(15) . . . . ?
N1 Cu3 O8 C1 30.3(9) . . . . ?
N1 Cu3 O7 C68 -128.1(8) . . . . ?
N1 Cu3 N4 C55 -17.3(7) . . . . ?
N1 Cu3 N4 C58 162.3(7) . . . . ?
N1 C12 C13 C14 -177.6(8) . . . . ?
N1 C12 C17 C16 178.5(8) . . . . ?
N2 Cu4 O9 C34 11.3(8) . . . . ?
N2 Cu4 O10 C35 -107.8(8) . . . . ?
N2 Cu4 N3 C45 146.2(6) . . . . ?
N2 Cu4 N3 C46 -35.5(6) . . . . ?
N2 C21 C22 C23 -177.6(7) . . . . ?
N2 C24 C25 C26 -177.0(8) . . . . ?
N2 C24 C25 C34 -3.9(14) . . . . ?
N3 Cu4 O9 C34 -104.4(8) . . . . ?
N3 Cu4 O10 C35 9.2(7) . . . . ?
N3 Cu4 N2 C21 -34.5(6) . . . . ?
N3 Cu4 N2 C24 145.4(6) . . . . ?
N3 C46 C47 C48 176.1(7) . . . . ?
N3 C46 C51 C50 -175.8(7) . . . . ?
N4 Cu3 O8 C1 -84.2(10) . . . . ?
N4 Cu3 O7 C68 -11.4(8) . . . . ?
N4 Cu3 N1 C11 130.6(7) . . . . ?
N4 Cu3 N1 C12 -51.6(7) . . . . ?
N4 C55 C56 C57 176.5(8) . . . . ?
N4 C58 C59 C60 173.5(8) . . . . ?
N4 C58 C59 C68 -5.6(13) . . . . ?
N5 Cu2 O3 C69 -26.7(7) . . . . ?
N5 Cu2 N12 C123 20.8(6) . . . . ?
N5 Cu2 N12 C126 -161.0(6) . . . . ?
N5 Cu2 O4 C136 123.1(9) . . . . ?
N5 C80 C81 C82 173.9(8) . . . . ?
N5 C80 C85 C84 -173.9(7) . . . . ?
N6 Cu1 O2 C102 1.2(8) . . . . ?
N6 Cu1 O1 C103 81.0(10) . . . . ?
N6 Cu1 N7 C113 -129.0(6) . . . . ?
N6 Cu1 N7 C114 49.7(6) . . . . ?
N6 C89 C90 C91 -178.9(7) . . . . ?
N6 C92 C93 C94 178.4(7) . . . . ?
N6 C92 C93 C102 -2.7(12) . . . . ?
N7 Cu1 O2 C102 117.5(8) . . . . ?
N7 Cu1 O1 C103 -34.0(8) . . . . ?
N7 Cu1 N6 C89 21.6(6) . . . . ?
N7 Cu1 N6 C92 -158.9(6) . . . . ?
N7 C114 C115 C116 178.7(7) . . . . ?
N7 C114 C119 C118 -175.3(7) . . . . ?
O4 Cu2 O3 C69 -176.7(7) . . . . ?
O4 Cu2 N12 C123 174.1(6) . . . . ?
O4 Cu2 N12 C126 -7.7(7) . . . . ?
O4 Cu2 N5 C79 110.3(9) . . . . ?
O4 Cu2 N5 C80 -70.2(8) . . . . ?
C1 C2 C3 C4 -16.1(18) . . . . ?
C1 C10 C11 N1 18.2(15) . . . . ?
C2 C1 C10 C9 -13.2(14) . . . . ?
C2 C1 C10 C11 157.9(9) . . . . ?
C2 C3 C4 C5 -178.1(10) . . . . ?
C2 C3 C4 C9 16.1(18) . . . . ?
C3 C4 C5 C6 -166.6(12) . . . . ?
C3 C4 C9 C8 170.0(10) . . . . ?
C3 C4 C9 C10 -13.6(15) . . . . ?
C4 C5 C6 C7 -4(2) . . . . ?
C4 C9 C10 C1 12.6(14) . . . . ?
C4 C9 C10 C11 -158.6(9) . . . . ?
C5 C4 C9 C8 3.8(15) . . . . ?
C5 C4 C9 C10 -179.9(8) . . . . ?
C5 C6 C7 C8 3(2) . . . . ?
C6 C7 C8 C9 1.2(18) . . . . ?
C7 C8 C9 C4 -4.5(16) . . . . ?
C7 C8 C9 C10 179.5(9) . . . . ?
C8 C9 C10 C1 -171.3(9) . . . . ?
C8 C9 C10 C11 17.5(14) . . . . ?
C9 C4 C5 C6 0.1(16) . . . . ?
C9 C10 C11 N1 -170.4(9) . . . . ?
C10 C1 C2 C3 14.8(15) . . . . ?
C11 N1 C12 C13 136.2(9) . . . . ?
C11 N1 C12 C17 -47.8(12) . . . . ?
C12 N1 C11 C10 -171.2(8) . . . . ?
C12 C13 C14 C15 -3.8(14) . . . . ?
C13 C12 C17 C16 -5.3(12) . . . . ?
C13 C14 C15 O11 177.9(8) . . . . ?
C13 C14 C15 C16 0.3(14) . . . . ?
C14 C15 C16 C17 0.5(14) . . . . ?
C15 O11 C18 C19 134.0(9) . . . . ?
C15 O11 C18 C23 -47.2(12) . . . . ?
C15 C16 C17 C12 2.1(13) . . . . ?
C17 C12 C13 C14 6.2(12) . . . . ?
C18 O11 C15 C14 130.7(9) . . . . ?
C18 O11 C15 C16 -51.8(12) . . . . ?
C18 C19 C20 C21 -0.5(14) . . . . ?
C19 C18 C23 C22 4.0(13) . . . . ?
C19 C20 C21 N2 179.6(7) . . . . ?
C19 C20 C21 C22 1.1(13) . . . . ?
C20 C21 C22 C23 0.9(12) . . . . ?
C21 N2 C24 C25 -175.9(8) . . . . ?
C21 C22 C23 C18 -3.4(13) . . . . ?
C23 C18 C19 C20 -2.2(14) . . . . ?
C24 N2 C21 C20 137.7(8) . . . . ?
C24 N2 C21 C22 -43.8(11) . . . . ?
C24 C25 C26 C27 -4.6(13) . . . . ?
C24 C25 C26 C31 179.1(7) . . . . ?
C24 C25 C34 O9 8.6(14) . . . . ?
C24 C25 C34 C33 177.6(7) . . . . ?
C25 C26 C27 C28 178.2(8) . . . . ?
C25 C26 C31 C30 -179.0(8) . . . . ?
C25 C26 C31 C32 -2.3(13) . . . . ?
C26 C25 C34 O9 -178.3(8) . . . . ?
C26 C25 C34 C33 -9.2(12) . . . . ?
C26 C27 C28 C29 2.6(15) . . . . ?
C26 C31 C32 C33 2.9(16) . . . . ?
C27 C26 C31 C30 4.6(13) . . . . ?
C27 C26 C31 C32 -178.6(9) . . . . ?
C27 C28 C29 C30 1.6(17) . . . . ?
C28 C29 C30 C31 -2.6(17) . . . . ?
C29 C30 C31 C26 -0.6(14) . . . . ?
C29 C30 C31 C32 -177.4(9) . . . . ?
C30 C31 C32 C33 179.6(9) . . . . ?
C31 C26 C27 C28 -5.6(14) . . . . ?
C31 C32 C33 C34 -7.0(16) . . . . ?
C32 C33 C34 O9 179.9(10) . . . . ?
C32 C33 C34 C25 10.3(14) . . . . ?
C34 C25 C26 C27 -178.0(8) . . . . ?
C34 C25 C26 C31 5.7(12) . . . . ?
C35 C36 C37 C38 3.7(14) . . . . ?
C35 C44 C45 N3 7.1(13) . . . . ?
C36 C35 C44 C43 -2.4(12) . . . . ?
C36 C35 C44 C45 173.6(7) . . . . ?
C36 C37 C38 C39 176.4(9) . . . . ?
C36 C37 C38 C43 -2.5(14) . . . . ?
C37 C38 C39 C40 -178.7(9) . . . . ?
C37 C38 C43 C42 177.8(8) . . . . ?
C37 C38 C43 C44 -1.3(12) . . . . ?
C38 C39 C40 C41 2.3(16) . . . . ?
C38 C43 C44 C35 3.6(12) . . . . ?
C38 C43 C44 C45 -172.4(7) . . . . ?
C39 C38 C43 C42 -1.1(12) . . . . ?
C39 C38 C43 C44 179.7(8) . . . . ?
C39 C40 C41 C42 -3.9(14) . . . . ?
C40 C41 C42 C43 3.0(14) . . . . ?
C41 C42 C43 C38 -0.5(13) . . . . ?
C41 C42 C43 C44 178.7(8) . . . . ?
C42 C43 C44 C35 -175.5(8) . . . . ?
C42 C43 C44 C45 8.4(12) . . . . ?
C43 C38 C39 C40 0.2(14) . . . . ?
C43 C44 C45 N3 -177.0(8) . . . . ?
C44 C35 C36 C37 -1.1(13) . . . . ?
C45 N3 C46 C47 -41.3(10) . . . . ?
C45 N3 C46 C51 134.3(8) . . . . ?
C46 N3 C45 C44 -177.8(7) . . . . ?
C46 C47 C48 C49 -0.6(11) . . . . ?
C47 C46 C51 C50 -0.2(12) . . . . ?
C47 C48 C49 O12 -173.0(7) . . . . ?
C47 C48 C49 C50 0.6(12) . . . . ?
C48 C49 C50 C51 -0.3(12) . . . . ?
C49 O12 C52 C53 133.5(8) . . . . ?
C49 O12 C52 C57 -51.7(11) . . . . ?
C49 C50 C51 C46 0.1(12) . . . . ?
C51 C46 C47 C48 0.4(12) . . . . ?
C52 O12 C49 C48 -60.8(10) . . . . ?
C52 O12 C49 C50 125.2(8) . . . . ?
C52 C53 C54 C55 -5.9(14) . . . . ?
C53 C52 C57 C56 0.8(13) . . . . ?
C53 C54 C55 N4 -173.7(8) . . . . ?
C53 C54 C55 C56 7.0(13) . . . . ?
C54 C55 C56 C57 -4.2(13) . . . . ?
C55 N4 C58 C59 -179.0(8) . . . . ?
C55 C56 C57 C52 0.4(13) . . . . ?
C57 C52 C53 C54 1.9(14) . . . . ?
C58 N4 C55 C54 123.8(9) . . . . ?
C58 N4 C55 C56 -56.9(11) . . . . ?
C58 C59 C60 C61 -2.6(12) . . . . ?
C58 C59 C60 C65 177.9(7) . . . . ?
C58 C59 C68 O7 -0.8(13) . . . . ?
C58 C59 C68 C67 -176.5(7) . . . . ?
C59 C60 C61 C62 179.4(8) . . . . ?
C59 C60 C65 C64 179.3(8) . . . . ?
C59 C60 C65 C66 2.6(13) . . . . ?
C60 C59 C68 O7 -179.9(8) . . . . ?
C60 C59 C68 C67 4.4(12) . . . . ?
C60 C61 C62 C63 2.1(14) . . . . ?
C60 C65 C66 C67 -3.7(14) . . . . ?
C61 C60 C65 C64 -0.1(13) . . . . ?
C61 C60 C65 C66 -176.8(8) . . . . ?
C61 C62 C63 C64 -1.7(14) . . . . ?
C62 C63 C64 C65 0.5(15) . . . . ?
C63 C64 C65 C60 0.4(14) . . . . ?
C63 C64 C65 C66 177.3(8) . . . . ?
C64 C65 C66 C67 179.6(8) . . . . ?
C65 C60 C61 C62 -1.1(13) . . . . ?
C65 C66 C67 C68 4.9(13) . . . . ?
C66 C67 C68 O7 178.4(8) . . . . ?
C66 C67 C68 C59 -5.3(12) . . . . ?
C68 C59 C60 C61 176.5(8) . . . . ?
C68 C59 C60 C65 -3.0(12) . . . . ?
C69 C70 C71 C72 -2.4(14) . . . . ?
C69 C78 C79 N5 -13.9(15) . . . . ?
C70 C69 C78 C77 5.2(14) . . . . ?
C70 C69 C78 C79 -169.8(8) . . . . ?
C70 C71 C72 C73 179.6(10) . . . . ?
C70 C71 C72 C77 -1.4(15) . . . . ?
C71 C72 C73 C74 172.6(12) . . . . ?
C71 C72 C77 C76 -179.0(9) . . . . ?
C71 C72 C77 C78 7.0(14) . . . . ?
C72 C73 C74 C75 7(2) . . . . ?
C72 C77 C78 C69 -9.0(14) . . . . ?
C72 C77 C78 C79 166.2(8) . . . . ?
C73 C72 C77 C76 0.1(15) . . . . ?
C73 C72 C77 C78 -174.0(9) . . . . ?
C73 C74 C75 C76 -2(2) . . . . ?
C74 C75 C76 C77 -4(2) . . . . ?
C75 C76 C77 C72 5.1(17) . . . . ?
C75 C76 C77 C78 178.8(11) . . . . ?
C76 C77 C78 C69 177.1(10) . . . . ?
C76 C77 C78 C79 -7.7(15) . . . . ?
C77 C72 C73 C74 -6.4(18) . . . . ?
C77 C78 C79 N5 170.9(9) . . . . ?
C78 C69 C70 C71 0.5(13) . . . . ?
C79 N5 C80 C81 -132.9(9) . . . . ?
C79 N5 C80 C85 42.4(12) . . . . ?
C80 N5 C79 C78 172.5(8) . . . . ?
C80 C81 C82 C83 0.8(13) . . . . ?
C81 C80 C85 C84 1.4(13) . . . . ?
C81 C82 C83 O6 -175.2(7) . . . . ?
C81 C82 C83 C84 0.1(12) . . . . ?
C82 C83 C84 C85 -0.2(13) . . . . ?
C83 O6 C86 C87 -132.1(8) . . . . ?
C83 O6 C86 C91 51.0(10) . . . . ?
C83 C84 C85 C80 -0.5(13) . . . . ?
C85 C80 C81 C82 -1.6(13) . . . . ?
C86 O6 C83 C82 -126.8(8) . . . . ?
C86 O6 C83 C84 57.8(11) . . . . ?
C86 C87 C88 C89 -0.2(11) . . . . ?
C87 C86 C91 C90 -1.1(12) . . . . ?
C87 C88 C89 N6 179.8(7) . . . . ?
C87 C88 C89 C90 -1.9(10) . . . . ?
C88 C89 C90 C91 2.8(12) . . . . ?
C89 N6 C92 C93 -175.7(7) . . . . ?
C89 C90 C91 C86 -1.4(12) . . . . ?
C91 C86 C87 C88 1.8(12) . . . . ?
C92 N6 C89 C88 -133.2(7) . . . . ?
C92 N6 C89 C90 48.6(10) . . . . ?
C92 C93 C94 C95 0.8(12) . . . . ?
C92 C93 C94 C99 -177.7(7) . . . . ?
C92 C93 C102 O2 -0.3(13) . . . . ?
C92 C93 C102 C101 -179.8(7) . . . . ?
C93 C94 C95 C96 -179.3(8) . . . . ?
C93 C94 C99 C98 175.4(7) . . . . ?
C93 C94 C99 C100 -4.3(12) . . . . ?
C94 C93 C102 O2 178.6(8) . . . . ?
C94 C93 C102 C101 -0.9(12) . . . . ?
C94 C95 C96 C97 2.9(14) . . . . ?
C94 C99 C100 C101 2.8(14) . . . . ?
C95 C94 C99 C98 -3.3(12) . . . . ?
C95 C94 C99 C100 177.1(8) . . . . ?
C95 C96 C97 C98 -1.0(15) . . . . ?
C96 C97 C98 C99 -3.0(15) . . . . ?
C97 C98 C99 C94 5.1(13) . . . . ?
C97 C98 C99 C100 -175.3(8) . . . . ?
C98 C99 C100 C101 -176.8(8) . . . . ?
C99 C94 C95 C96 -0.8(13) . . . . ?
C99 C100 C101 C102 -0.2(14) . . . . ?
C100 C101 C102 O2 179.7(8) . . . . ?
C100 C101 C102 C93 -0.8(12) . . . . ?
C102 C93 C94 C95 -178.1(8) . . . . ?
C102 C93 C94 C99 3.4(12) . . . . ?
C103 C104 C105 C106 -4.1(16) . . . . ?
C103 C112 C113 N7 -18.5(14) . . . . ?
C104 C103 C112 C111 8.5(13) . . . . ?
C104 C103 C112 C113 -160.5(8) . . . . ?
C104 C105 C106 C107 -179.3(10) . . . . ?
C104 C105 C106 C111 4.3(15) . . . . ?
C105 C106 C107 C108 178.5(10) . . . . ?
C105 C106 C111 C110 -177.8(9) . . . . ?
C105 C106 C111 C112 1.9(12) . . . . ?
C106 C107 C108 C109 1.2(17) . . . . ?
C106 C111 C112 C103 -8.3(12) . . . . ?
C106 C111 C112 C113 160.9(8) . . . . ?
C107 C106 C111 C110 5.6(13) . . . . ?
C107 C106 C111 C112 -174.7(8) . . . . ?
C107 C108 C109 C110 2.3(17) . . . . ?
C108 C109 C110 C111 -1.6(16) . . . . ?
C109 C110 C111 C106 -2.5(14) . . . . ?
C109 C110 C111 C112 177.8(9) . . . . ?
C110 C111 C112 C103 171.4(9) . . . . ?
C110 C111 C112 C113 -19.3(13) . . . . ?
C111 C106 C107 C108 -5.0(15) . . . . ?
C111 C112 C113 N7 172.2(8) . . . . ?
C112 C103 C104 C105 -2.4(14) . . . . ?
C113 N7 C114 C115 -142.8(8) . . . . ?
C113 N7 C114 C119 38.5(11) . . . . ?
C114 N7 C113 C112 171.7(8) . . . . ?
C114 C115 C116 C117 0.3(12) . . . . ?
C115 C114 C119 C118 6.0(12) . . . . ?
C115 C116 C117 O5 -176.1(7) . . . . ?
C115 C116 C117 C118 -1.5(13) . . . . ?
C116 C117 C118 C119 5.0(13) . . . . ?
C117 O5 C120 C121 50.2(12) . . . . ?
C117 O5 C120 C125 -136.1(8) . . . . ?
C117 C118 C119 C114 -7.1(12) . . . . ?
C119 C114 C115 C116 -2.6(12) . . . . ?
C120 O5 C117 C116 -127.3(9) . . . . ?
C120 O5 C117 C118 58.0(11) . . . . ?
C120 C121 C122 C123 -2.5(13) . . . . ?
C121 C120 C125 C124 0.0(13) . . . . ?
C121 C122 C123 N12 -178.0(7) . . . . ?
C121 C122 C123 C124 5.9(13) . . . . ?
C122 C123 C124 C125 -6.4(14) . . . . ?
C123 N12 C126 C127 -177.2(8) . . . . ?
C123 C124 C125 C120 3.5(13) . . . . ?
C125 C120 C121 C122 -0.3(13) . . . . ?
C126 N12 C123 C122 58.6(10) . . . . ?
C126 N12 C123 C124 -125.3(9) . . . . ?
C126 C127 C128 C129 6.2(13) . . . . ?
C126 C127 C128 C133 -169.3(8) . . . . ?
C126 C127 C136 O4 -7.6(15) . . . . ?
C126 C127 C136 C135 172.0(9) . . . . ?
C127 C128 C129 C130 -179.9(9) . . . . ?
C127 C128 C133 C132 -177.1(9) . . . . ?
C127 C128 C133 C134 -9.0(14) . . . . ?
C128 C127 C136 O4 174.6(8) . . . . ?
C128 C127 C136 C135 -5.8(14) . . . . ?
C128 C129 C130 C131 -1.3(18) . . . . ?
C128 C133 C134 C135 6.8(17) . . . . ?
C129 C128 C133 C132 7.3(16) . . . . ?
C129 C128 C133 C134 175.3(10) . . . . ?
C129 C130 C131 C132 4.9(19) . . . . ?
C130 C131 C132 C133 -2.4(18) . . . . ?
C131 C132 C133 C128 -3.7(17) . . . . ?
C131 C132 C133 C134 -172.2(10) . . . . ?
C132 C133 C134 C135 175.6(11) . . . . ?
C133 C128 C129 C130 -4.6(15) . . . . ?
C133 C134 C135 C136 -3.8(18) . . . . ?
C134 C135 C136 O4 -176.9(11) . . . . ?
C134 C135 C136 C127 3.5(17) . . . . ?
C136 C127 C128 C129 -175.9(9) . . . . ?
C136 C127 C128 C133 8.7(13) . . . . ?
Cl2 Cl1 C137 Cl3 -66.5(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.399 -0.116 2717.5 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
