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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1407226'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H76 N8 O16 Zn2'
_chemical_formula_sum            'C52 H76 N8 O16 Zn2'
_chemical_formula_weight         1199.99
_chemical_absolute_configuration rmad

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   13.1331(16)
_cell_length_b                   19.104(2)
_cell_length_c                   24.643(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6182.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    8442
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      25.56

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6777
_exptl_absorpt_correction_T_max  0.7289
_exptl_absorpt_process_details   
; 
program SADABS, Bruker (2001). 
;


_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; 
 Bruker-Nonius X8kappa APEX II CCD area detector 
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            56025
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_sigmaI/netI    0.0873
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.25
_reflns_number_total             11097
_reflns_number_gt                9487
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'

_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., SQUEEZE
;

_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)+(0.1923P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(17)
_refine_ls_number_reflns         11097
_refine_ls_number_parameters     703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.2145
_refine_ls_wR_factor_gt          0.1634
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.56002(6) 0.14464(4) 0.48378(3) 0.0288(2) Uani 1 1 d . . .
Zn2 Zn 0.58496(6) 0.62524(4) 0.45261(3) 0.0265(2) Uani 1 1 d . . .
O1 O 0.4236(4) 0.1114(2) 0.4671(2) 0.0355(11) Uani 1 1 d . . .
O2 O 0.4490(4) 0.0079(3) 0.5085(2) 0.0427(13) Uani 1 1 d . . .
O3 O 0.6757(4) 0.0806(3) 0.4746(2) 0.0379(12) Uani 1 1 d . . .
O4 O 0.5991(5) 0.0368(3) 0.4019(3) 0.0533(15) Uani 1 1 d . . .
O5 O 0.5559(4) 0.1966(3) 0.5528(2) 0.0389(12) Uani 1 1 d . . .
O6 O 0.6941(7) 0.1501(5) 0.5906(3) 0.088(3) Uani 1 1 d . . .
O7 O 0.5635(4) 0.2216(3) 0.4294(2) 0.0377(12) Uani 1 1 d . . .
O8 O 0.7115(5) 0.2582(3) 0.4657(2) 0.0487(14) Uani 1 1 d . . .
O9 O 0.7004(4) 0.5609(2) 0.4362(2) 0.0351(12) Uani 1 1 d . . .
O10 O 0.8185(4) 0.6435(3) 0.4225(3) 0.0472(14) Uani 1 1 d . . .
O11 O 0.4546(4) 0.5756(3) 0.4548(2) 0.0345(11) Uani 1 1 d . . .
O12 O 0.5017(5) 0.4730(3) 0.4197(3) 0.066(2) Uani 1 1 d . . .
O13 O 0.6165(5) 0.6660(3) 0.5228(2) 0.0442(14) Uani 1 1 d . . .
O14 O 0.5739(4) 0.7724(3) 0.49173(19) 0.0401(12) Uani 1 1 d . . .
O15 O 0.5954(4) 0.6827(2) 0.3880(2) 0.0345(11) Uani 1 1 d . . .
O16 O 0.4407(4) 0.7295(3) 0.3744(3) 0.0504(14) Uani 1 1 d . . .
N1 N 0.1571(4) 0.1760(3) 0.4150(3) 0.0326(13) Uani 1 1 d . . .
N2 N 0.2270(4) 0.0810(3) 0.4465(3) 0.0311(13) Uani 1 1 d . . .
N3 N 0.7306(4) 0.3642(3) 0.3938(2) 0.0275(12) Uani 1 1 d . . .
N4 N 0.8179(4) 0.4606(3) 0.3900(2) 0.0265(12) Uani 1 1 d . . .
N5 N 0.6544(4) 0.8293(3) 0.3741(2) 0.0299(13) Uani 1 1 d . . .
N6 N 0.7274(4) 0.9173(3) 0.4139(2) 0.0278(12) Uani 1 1 d . . .
N7 N 0.2568(4) 0.5622(3) 0.4206(2) 0.0280(12) Uani 1 1 d . . .
N8 N 0.1808(4) 0.6619(3) 0.4273(2) 0.0297(13) Uani 1 1 d . . .
C1 C 0.2399(5) 0.1358(4) 0.4144(3) 0.0345(16) Uani 1 1 d . . .
H1 H 0.2990 0.1450 0.3940 0.041 Uiso 1 1 d R . .
C2 C 0.0880(5) 0.1454(4) 0.4499(3) 0.0354(15) Uani 1 1 d . . .
H2 H 0.0228 0.1623 0.4585 0.042 Uiso 1 1 d R . .
C3 C 0.1323(5) 0.0863(4) 0.4693(3) 0.0364(17) Uani 1 1 d . . .
H3 H 0.1032 0.0546 0.4940 0.044 Uiso 1 1 d R . .
C4 C 0.1416(5) 0.2373(4) 0.3805(3) 0.0300(15) Uani 1 1 d . . .
H4 H 0.2034 0.2429 0.3580 0.036 Uiso 1 1 d R . .
C5 C 0.0515(6) 0.2276(4) 0.3419(3) 0.0377(16) Uani 1 1 d . . .
H5 H -0.0109 0.2238 0.3643 0.045 Uiso 1 1 d R . .
C6 C 0.0598(10) 0.1610(5) 0.3082(4) 0.068(3) Uani 1 1 d . . .
H6A H 0.1217 0.1624 0.2868 0.102 Uiso 1 1 d R . .
H6B H 0.0014 0.1575 0.2842 0.102 Uiso 1 1 d R . .
H6C H 0.0614 0.1208 0.3322 0.102 Uiso 1 1 d R . .
C7 C 0.0395(7) 0.2921(5) 0.3056(3) 0.048(2) Uani 1 1 d . . .
H7A H 0.1005 0.2981 0.2839 0.072 Uiso 1 1 d R . .
H7B H 0.0293 0.3332 0.3280 0.072 Uiso 1 1 d R . .
H7C H -0.0187 0.2859 0.2819 0.072 Uiso 1 1 d R . .
C8 C 0.3000(5) 0.0228(3) 0.4552(3) 0.0320(15) Uani 1 1 d . . .
H8 H 0.2688 -0.0102 0.4813 0.038 Uiso 1 1 d R . .
C9 C 0.3188(7) -0.0176(4) 0.4011(4) 0.0424(18) Uani 1 1 d . . .
H9 H 0.3610 0.0118 0.3769 0.051 Uiso 1 1 d R . .
C10 C 0.3777(9) -0.0866(6) 0.4138(5) 0.073(3) Uani 1 1 d . . .
H10A H 0.3438 -0.1114 0.4430 0.109 Uiso 1 1 d R . .
H10B H 0.4468 -0.0754 0.4246 0.109 Uiso 1 1 d R . .
H10C H 0.3791 -0.1159 0.3817 0.109 Uiso 1 1 d R . .
C11 C 0.2220(9) -0.0356(6) 0.3727(5) 0.068(3) Uani 1 1 d . . .
H11A H 0.1880 -0.0734 0.3918 0.101 Uiso 1 1 d R . .
H11B H 0.2371 -0.0504 0.3359 0.101 Uiso 1 1 d R . .
H11C H 0.1780 0.0051 0.3718 0.101 Uiso 1 1 d R . .
C12 C 0.3994(5) 0.0488(3) 0.4798(3) 0.0303(14) Uani 1 1 d . . .
C13 C 0.6670(6) 0.0390(4) 0.4335(3) 0.0380(17) Uani 1 1 d . . .
C14 C 0.6302(6) 0.1957(4) 0.5849(3) 0.0376(17) Uani 1 1 d . . .
C15 C 0.7237(5) 0.4333(3) 0.3882(3) 0.0258(13) Uani 1 1 d . . .
H15 H 0.6631 0.4587 0.3837 0.031 Uiso 1 1 d R . .
C16 C 0.8860(5) 0.4059(3) 0.3960(3) 0.0308(15) Uani 1 1 d . . .
H16 H 0.9573 0.4099 0.3977 0.037 Uiso 1 1 d R . .
C17 C 0.8318(5) 0.3451(3) 0.3988(3) 0.0295(14) Uani 1 1 d . . .
H17 H 0.8578 0.2997 0.4033 0.035 Uiso 1 1 d R . .
C18 C 0.6421(5) 0.3174(4) 0.3882(3) 0.0307(15) Uani 1 1 d . . .
H18 H 0.5799 0.3460 0.3930 0.037 Uiso 1 1 d R . .
C19 C 0.6428(6) 0.2617(4) 0.4324(3) 0.0336(16) Uani 1 1 d . . .
C20 C 0.6375(7) 0.2842(5) 0.3314(3) 0.047(2) Uani 1 1 d . . .
H20 H 0.5705 0.2607 0.3287 0.056 Uiso 1 1 d R . .
C21 C 0.7174(9) 0.2279(5) 0.3218(4) 0.059(3) Uani 1 1 d . . .
H21A H 0.7828 0.2497 0.3150 0.088 Uiso 1 1 d R . .
H21B H 0.6981 0.1998 0.2907 0.088 Uiso 1 1 d R . .
H21C H 0.7222 0.1982 0.3537 0.088 Uiso 1 1 d R . .
C22 C 0.6390(9) 0.3407(6) 0.2869(4) 0.064(3) Uani 1 1 d . . .
H22A H 0.5882 0.3761 0.2950 0.096 Uiso 1 1 d R . .
H22B H 0.6239 0.3194 0.2521 0.096 Uiso 1 1 d R . .
H22C H 0.7058 0.3623 0.2856 0.096 Uiso 1 1 d R . .
C23 C 0.8477(5) 0.5340(3) 0.3824(3) 0.0295(15) Uani 1 1 d . . .
H23 H 0.9187 0.5382 0.3955 0.035 Uiso 1 1 d R . .
C24 C 0.7831(5) 0.5845(3) 0.4171(3) 0.0325(15) Uani 1 1 d . . .
C25 C 0.8484(6) 0.5551(4) 0.3224(4) 0.0429(19) Uani 1 1 d . . .
H25 H 0.8740 0.6038 0.3207 0.052 Uiso 1 1 d R . .
C26 C 0.9203(8) 0.5110(5) 0.2895(4) 0.059(2) Uani 1 1 d . . .
H26A H 0.9889 0.5163 0.3034 0.089 Uiso 1 1 d R . .
H26B H 0.9182 0.5258 0.2519 0.089 Uiso 1 1 d R . .
H26C H 0.9001 0.4622 0.2920 0.089 Uiso 1 1 d R . .
C27 C 0.7399(7) 0.5555(5) 0.2983(4) 0.051(2) Uani 1 1 d . . .
H27A H 0.7130 0.5082 0.2982 0.076 Uiso 1 1 d R . .
H27B H 0.7421 0.5733 0.2615 0.076 Uiso 1 1 d R . .
H27C H 0.6964 0.5852 0.3202 0.076 Uiso 1 1 d R . .
C28 C 0.6527(5) 0.8986(4) 0.3799(3) 0.0327(15) Uani 1 1 d . . .
H28 H 0.6066 0.9292 0.3630 0.039 Uiso 1 1 d R . .
C29 C 0.7777(5) 0.8564(3) 0.4293(3) 0.0299(14) Uani 1 1 d . . .
H29 H 0.8336 0.8536 0.4530 0.036 Uiso 1 1 d R . .
C30 C 0.7326(5) 0.8025(3) 0.4044(3) 0.0316(15) Uani 1 1 d . . .
H30 H 0.7511 0.7551 0.4072 0.038 Uiso 1 1 d R . .
C31 C 0.5845(6) 0.7892(4) 0.3380(3) 0.0337(15) Uani 1 1 d . . .
H31 H 0.5308 0.8215 0.3250 0.040 Uiso 1 1 d R . .
C32 C 0.5329(6) 0.7295(3) 0.3703(3) 0.0306(15) Uani 1 1 d . . .
C33 C 0.6431(8) 0.7615(6) 0.2883(3) 0.055(2) Uani 1 1 d . . .
H33 H 0.7036 0.7358 0.3015 0.066 Uiso 1 1 d R . .
C34 C 0.5784(9) 0.7116(5) 0.2553(4) 0.061(2) Uani 1 1 d . . .
H34A H 0.5149 0.7342 0.2456 0.092 Uiso 1 1 d R . .
H34B H 0.5642 0.6700 0.2766 0.092 Uiso 1 1 d R . .
H34C H 0.6148 0.6985 0.2226 0.092 Uiso 1 1 d R . .
C35 C 0.6796(12) 0.8242(7) 0.2553(5) 0.086(4) Uani 1 1 d . . .
H35A H 0.6912 0.8098 0.2180 0.129 Uiso 1 1 d R . .
H35B H 0.7426 0.8419 0.2706 0.129 Uiso 1 1 d R . .
H35C H 0.6283 0.8607 0.2561 0.129 Uiso 1 1 d R . .
C36 C 0.7596(6) 0.9885(3) 0.4295(3) 0.0336(16) Uani 1 1 d . . .
H36 H 0.7912 0.9856 0.4659 0.040 Uiso 1 1 d R . .
C37 C 0.8392(6) 1.0192(4) 0.3904(4) 0.0424(19) Uani 1 1 d . . .
H37 H 0.8539 1.0674 0.4028 0.051 Uiso 1 1 d R . .
C38 C 0.9400(7) 0.9773(5) 0.3946(5) 0.064(3) Uani 1 1 d . . .
H38A H 0.9305 0.9310 0.3792 0.096 Uiso 1 1 d R . .
H38B H 0.9593 0.9730 0.4325 0.096 Uiso 1 1 d R . .
H38C H 0.9932 1.0016 0.3750 0.096 Uiso 1 1 d R . .
C39 C 0.8031(9) 1.0242(6) 0.3342(5) 0.072(3) Uani 1 1 d . . .
H39A H 0.8384 0.9900 0.3120 0.108 Uiso 1 1 d R . .
H39B H 0.8166 1.0708 0.3204 0.108 Uiso 1 1 d R . .
H39C H 0.7305 1.0151 0.3331 0.108 Uiso 1 1 d R . .
C40 C 0.2685(5) 0.6311(4) 0.4155(3) 0.0274(14) Uani 1 1 d . . .
H40 H 0.3287 0.6540 0.4052 0.033 Uiso 1 1 d R . .
C41 C 0.1584(6) 0.5477(4) 0.4362(3) 0.0373(17) Uani 1 1 d . . .
H41 H 0.1300 0.5032 0.4420 0.045 Uiso 1 1 d R . .
C42 C 0.1107(5) 0.6098(4) 0.4415(3) 0.0348(16) Uani 1 1 d . . .
H42 H 0.0430 0.6168 0.4526 0.042 Uiso 1 1 d R . .
C43 C 0.3316(5) 0.5069(3) 0.4052(3) 0.0378(16) Uani 1 1 d . . .
H43 H 0.3066 0.4626 0.4213 0.038 Uiso 1 1 d R . .
C44 C 0.4379(6) 0.5195(4) 0.4289(3) 0.0395(17) Uani 1 1 d . . .
C45 C 0.3363(7) 0.4954(4) 0.3444(4) 0.049(2) Uani 1 1 d . . .
H45 H 0.3764 0.4522 0.3384 0.059 Uiso 1 1 d R . .
C46 C 0.3931(10) 0.5556(6) 0.3146(4) 0.073(3) Uani 1 1 d . . .
H46A H 0.3554 0.5988 0.3190 0.109 Uiso 1 1 d R . .
H46B H 0.3985 0.5445 0.2763 0.109 Uiso 1 1 d R . .
H46C H 0.4607 0.5610 0.3299 0.109 Uiso 1 1 d R . .
C47 C 0.2314(8) 0.4828(5) 0.3201(4) 0.061(3) Uani 1 1 d . . .
H47A H 0.1953 0.4484 0.3417 0.092 Uiso 1 1 d R . .
H47B H 0.2387 0.4656 0.2832 0.092 Uiso 1 1 d R . .
H47C H 0.1935 0.5263 0.3197 0.092 Uiso 1 1 d R . .
C48 C 0.6130(5) 0.7333(4) 0.5249(3) 0.0345(17) Uani 1 1 d . . .
C49 C 0.6657(5) 0.7610(4) 0.5757(3) 0.0318(15) Uani 1 1 d . . .
H49 H 0.7347 0.7401 0.5758 0.038 Uiso 1 1 d R . .
C50 C 0.6146(6) 0.7372(5) 0.6290(3) 0.0415(18) Uani 1 1 d . . .
H50 H 0.6146 0.6854 0.6286 0.050 Uiso 1 1 d R . .
C51 C 0.5076(8) 0.7591(7) 0.6332(4) 0.068(3) Uani 1 1 d . . .
H51A H 0.4779 0.7396 0.6659 0.102 Uiso 1 1 d R . .
H51B H 0.4704 0.7423 0.6018 0.102 Uiso 1 1 d R . .
H51C H 0.5040 0.8098 0.6346 0.102 Uiso 1 1 d R . .
C52 C 0.6779(9) 0.7590(7) 0.6775(4) 0.069(3) Uani 1 1 d . . .
H52A H 0.7387 0.7830 0.6651 0.103 Uiso 1 1 d R . .
H52B H 0.6973 0.7179 0.6982 0.103 Uiso 1 1 d R . .
H52C H 0.6384 0.7902 0.7004 0.103 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.944(5) . ?
Zn1 O3 1.963(5) . ?
Zn1 O5 1.970(5) . ?
Zn1 O7 1.990(5) . ?
Zn2 O15 1.940(5) . ?
Zn2 O13 1.943(5) . ?
Zn2 O11 1.957(5) . ?
Zn2 O9 1.993(5) . ?
O1 C12 1.277(8) . ?
O2 C12 1.240(9) . ?
O3 C13 1.293(10) . ?
O4 C13 1.185(10) . ?
O5 C14 1.257(10) . ?
O6 C14 1.218(11) . ?
O7 C19 1.294(9) . ?
O8 C19 1.223(9) . ?
O9 C24 1.267(9) . ?
O10 C24 1.226(9) . ?
O11 C44 1.268(9) . ?
O12 C44 1.243(10) . ?
O13 C48 1.287(10) . ?
O14 C48 1.220(9) . ?
O15 C32 1.289(9) . ?
O16 C32 1.215(9) . ?
N1 C1 1.331(9) . ?
N1 C2 1.380(9) . ?
N1 C4 1.461(9) . ?
N2 C1 1.323(10) . ?
N2 C3 1.368(10) . ?
N2 C8 1.484(9) . ?
N3 C15 1.329(8) . ?
N3 C17 1.385(8) . ?
N3 C18 1.473(8) . ?
N4 C15 1.344(9) . ?
N4 C16 1.383(8) . ?
N4 C23 1.467(8) . ?
N5 C28 1.332(9) . ?
N5 C30 1.369(10) . ?
N5 C31 1.490(9) . ?
N6 C28 1.339(10) . ?
N6 C29 1.391(9) . ?
N6 C36 1.474(8) . ?
N7 C40 1.330(9) . ?
N7 C41 1.377(9) . ?
N7 C43 1.492(8) . ?
N8 C40 1.325(9) . ?
N8 C42 1.400(9) . ?
N8 C49 1.489(9) 4_466 ?
C1 H1 0.9400 . ?
C2 C3 1.358(11) . ?
C2 H2 0.9400 . ?
C3 H3 0.9400 . ?
C4 C5 1.530(10) . ?
C4 C14 1.544(10) 4_456 ?
C4 H4 0.9900 . ?
C5 C6 1.524(11) . ?
C5 C7 1.531(12) . ?
C5 H5 0.9900 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 C12 1.522(10) . ?
C8 C9 1.561(11) . ?
C8 H8 0.9900 . ?
C9 C11 1.492(14) . ?
C9 C10 1.559(13) . ?
C9 H9 0.9900 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C13 C36 1.555(10) 1_545 ?
C14 C4 1.544(10) 4_556 ?
C15 H15 0.9400 . ?
C16 C17 1.364(9) . ?
C16 H16 0.9400 . ?
C17 H17 0.9400 . ?
C18 C19 1.522(10) . ?
C18 C20 1.538(12) . ?
C18 H18 0.9900 . ?
C20 C21 1.521(14) . ?
C20 C22 1.538(13) . ?
C20 H20 0.9900 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 C25 1.533(12) . ?
C23 C24 1.542(10) . ?
C23 H23 0.9900 . ?
C25 C26 1.503(12) . ?
C25 C27 1.544(13) . ?
C25 H25 0.9900 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28 0.9400 . ?
C29 C30 1.336(10) . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?
C31 C33 1.540(12) . ?
C31 C32 1.548(9) . ?
C31 H31 0.9900 . ?
C33 C34 1.514(13) . ?
C33 C35 1.525(14) . ?
C33 H33 0.9900 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 C37 1.539(11) . ?
C36 C13 1.555(10) 1_565 ?
C36 H36 0.9900 . ?
C37 C39 1.466(15) . ?
C37 C38 1.551(13) . ?
C37 H37 0.9900 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40 0.9400 . ?
C41 C42 1.347(11) . ?
C41 H41 0.9400 . ?
C42 H42 0.9400 . ?
C43 C45 1.517(12) . ?
C43 C44 1.532(10) . ?
C43 H43 0.9900 . ?
C45 C47 1.521(13) . ?
C45 C46 1.554(15) . ?
C45 H45 0.9900 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 C49 1.526(10) . ?
C49 N8 1.489(9) 4_566 ?
C49 C50 1.544(11) . ?
C49 H49 0.9900 . ?
C50 C51 1.469(13) . ?
C50 C52 1.515(13) . ?
C50 H50 0.9900 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 119.0(2) . . ?
O1 Zn1 O5 108.7(2) . . ?
O3 Zn1 O5 115.8(2) . . ?
O1 Zn1 O7 96.9(2) . . ?
O3 Zn1 O7 111.4(2) . . ?
O5 Zn1 O7 102.1(2) . . ?
O15 Zn2 O13 119.3(2) . . ?
O15 Zn2 O11 111.1(2) . . ?
O13 Zn2 O11 110.8(2) . . ?
O15 Zn2 O9 97.4(2) . . ?
O13 Zn2 O9 105.4(2) . . ?
O11 Zn2 O9 111.9(2) . . ?
C12 O1 Zn1 119.0(5) . . ?
C13 O3 Zn1 113.9(5) . . ?
C14 O5 Zn1 121.0(5) . . ?
C19 O7 Zn1 114.8(5) . . ?
C24 O9 Zn2 120.6(4) . . ?
C44 O11 Zn2 123.1(5) . . ?
C48 O13 Zn2 115.3(5) . . ?
C32 O15 Zn2 128.6(5) . . ?
C1 N1 C2 107.5(6) . . ?
C1 N1 C4 124.7(6) . . ?
C2 N1 C4 127.5(6) . . ?
C1 N2 C3 107.7(6) . . ?
C1 N2 C8 126.6(6) . . ?
C3 N2 C8 125.6(6) . . ?
C15 N3 C17 109.6(5) . . ?
C15 N3 C18 122.6(6) . . ?
C17 N3 C18 127.3(6) . . ?
C15 N4 C16 107.7(5) . . ?
C15 N4 C23 127.8(5) . . ?
C16 N4 C23 124.3(5) . . ?
C28 N5 C30 109.0(6) . . ?
C28 N5 C31 124.4(6) . . ?
C30 N5 C31 126.6(6) . . ?
C28 N6 C29 107.1(5) . . ?
C28 N6 C36 128.3(6) . . ?
C29 N6 C36 124.4(6) . . ?
C40 N7 C41 109.5(6) . . ?
C40 N7 C43 126.9(6) . . ?
C41 N7 C43 123.2(6) . . ?
C40 N8 C42 108.1(6) . . ?
C40 N8 C49 123.0(6) . 4_466 ?
C42 N8 C49 128.9(6) . 4_466 ?
N2 C1 N1 110.1(6) . . ?
N2 C1 H1 124.9 . . ?
N1 C1 H1 124.9 . . ?
C3 C2 N1 106.8(6) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 N2 107.8(6) . . ?
C2 C3 H3 126.1 . . ?
N2 C3 H3 126.1 . . ?
N1 C4 C5 111.9(6) . . ?
N1 C4 C14 111.0(6) . 4_456 ?
C5 C4 C14 111.6(6) . 4_456 ?
N1 C4 H4 107.4 . . ?
C5 C4 H4 107.4 . . ?
C14 C4 H4 107.4 4_456 . ?
C6 C5 C7 111.1(7) . . ?
C6 C5 C4 112.6(7) . . ?
C7 C5 C4 110.2(6) . . ?
C6 C5 H5 107.6 . . ?
C7 C5 H5 107.5 . . ?
C4 C5 H5 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.4 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.4 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C12 111.5(5) . . ?
N2 C8 C9 110.5(6) . . ?
C12 C8 C9 111.4(6) . . ?
N2 C8 H8 107.7 . . ?
C12 C8 H8 107.8 . . ?
C9 C8 H8 107.7 . . ?
C11 C9 C8 112.4(7) . . ?
C11 C9 C10 108.8(8) . . ?
C8 C9 C10 109.0(7) . . ?
C11 C9 H9 108.9 . . ?
C8 C9 H9 108.8 . . ?
C10 C9 H9 108.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.4 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 O1 126.8(7) . . ?
O2 C12 C8 118.2(6) . . ?
O1 C12 C8 115.0(6) . . ?
O4 C13 O3 127.1(7) . . ?
O4 C13 C36 121.6(7) . 1_545 ?
O3 C13 C36 111.3(7) . 1_545 ?
O6 C14 O5 128.1(8) . . ?
O6 C14 C4 117.6(7) . 4_556 ?
O5 C14 C4 114.3(6) . 4_556 ?
N3 C15 N4 108.7(5) . . ?
N3 C15 H15 125.7 . . ?
N4 C15 H15 125.6 . . ?
C17 C16 N4 108.2(5) . . ?
C17 C16 H16 125.9 . . ?
N4 C16 H16 125.9 . . ?
C16 C17 N3 105.8(5) . . ?
C16 C17 H17 127.1 . . ?
N3 C17 H17 127.1 . . ?
N3 C18 C19 110.7(6) . . ?
N3 C18 C20 111.4(6) . . ?
C19 C18 C20 111.3(6) . . ?
N3 C18 H18 107.7 . . ?
C19 C18 H18 107.8 . . ?
C20 C18 H18 107.8 . . ?
O8 C19 O7 126.7(7) . . ?
O8 C19 C18 121.6(7) . . ?
O7 C19 C18 111.7(6) . . ?
C21 C20 C22 112.2(8) . . ?
C21 C20 C18 114.0(7) . . ?
C22 C20 C18 111.0(7) . . ?
C21 C20 H20 106.3 . . ?
C22 C20 H20 106.4 . . ?
C18 C20 H20 106.4 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 C25 112.0(6) . . ?
N4 C23 C24 112.4(6) . . ?
C25 C23 C24 111.9(6) . . ?
N4 C23 H23 106.7 . . ?
C25 C23 H23 106.7 . . ?
C24 C23 H23 106.7 . . ?
O10 C24 O9 127.7(7) . . ?
O10 C24 C23 115.2(6) . . ?
O9 C24 C23 117.1(6) . . ?
C26 C25 C23 112.2(7) . . ?
C26 C25 C27 112.0(8) . . ?
C23 C25 C27 111.5(6) . . ?
C26 C25 H25 106.9 . . ?
C23 C25 H25 106.9 . . ?
C27 C25 H25 106.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.4 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 N6 108.7(6) . . ?
N5 C28 H28 125.6 . . ?
N6 C28 H28 125.7 . . ?
C30 C29 N6 108.0(6) . . ?
C30 C29 H29 126.0 . . ?
N6 C29 H29 126.0 . . ?
C29 C30 N5 107.1(6) . . ?
C29 C30 H30 126.4 . . ?
N5 C30 H30 126.4 . . ?
N5 C31 C33 110.1(6) . . ?
N5 C31 C32 110.0(6) . . ?
C33 C31 C32 112.0(6) . . ?
N5 C31 H31 108.2 . . ?
C33 C31 H31 108.3 . . ?
C32 C31 H31 108.2 . . ?
O16 C32 O15 127.4(7) . . ?
O16 C32 C31 118.6(7) . . ?
O15 C32 C31 113.9(6) . . ?
C34 C33 C35 112.6(8) . . ?
C34 C33 C31 111.3(8) . . ?
C35 C33 C31 108.2(8) . . ?
C34 C33 H33 108.2 . . ?
C35 C33 H33 108.2 . . ?
C31 C33 H33 108.2 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.4 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.4 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C36 C37 112.5(6) . . ?
N6 C36 C13 111.4(6) . 1_565 ?
C37 C36 C13 109.6(6) . 1_565 ?
N6 C36 H36 107.8 . . ?
C37 C36 H36 107.7 . . ?
C13 C36 H36 107.8 1_565 . ?
C39 C37 C36 113.4(8) . . ?
C39 C37 C38 112.0(8) . . ?
C36 C37 C38 109.9(7) . . ?
C39 C37 H37 107.1 . . ?
C36 C37 H37 107.1 . . ?
C38 C37 H37 107.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.4 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C40 N7 108.6(6) . . ?
N8 C40 H40 125.7 . . ?
N7 C40 H40 125.7 . . ?
C42 C41 N7 106.6(6) . . ?
C42 C41 H41 126.7 . . ?
N7 C41 H41 126.7 . . ?
C41 C42 N8 107.2(6) . . ?
C41 C42 H42 126.4 . . ?
N8 C42 H42 126.4 . . ?
N7 C43 C45 112.4(6) . . ?
N7 C43 C44 113.1(5) . . ?
C45 C43 C44 111.2(7) . . ?
N7 C43 H43 106.5 . . ?
C45 C43 H43 106.6 . . ?
C44 C43 H43 106.5 . . ?
O12 C44 O11 125.4(8) . . ?
O12 C44 C43 115.7(7) . . ?
O11 C44 C43 118.9(6) . . ?
C43 C45 C47 112.1(8) . . ?
C43 C45 C46 112.3(7) . . ?
C47 C45 C46 111.5(9) . . ?
C43 C45 H45 106.9 . . ?
C47 C45 H45 106.9 . . ?
C46 C45 H45 106.8 . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.6 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.4 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O14 C48 O13 126.9(7) . . ?
O14 C48 C49 121.9(7) . . ?
O13 C48 C49 111.2(7) . . ?
N8 C49 C48 111.3(6) 4_566 . ?
N8 C49 C50 113.0(6) 4_566 . ?
C48 C49 C50 113.6(6) . . ?
N8 C49 H49 106.1 4_566 . ?
C48 C49 H49 106.1 . . ?
C50 C49 H49 106.1 . . ?
C51 C50 C52 113.1(8) . . ?
C51 C50 C49 113.0(7) . . ?
C52 C50 C49 110.6(7) . . ?
C51 C50 H50 106.6 . . ?
C52 C50 H50 106.5 . . ?
C49 C50 H50 106.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.4 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.4 . . ?
C50 C52 H52B 109.6 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.4 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
O3 Zn1 O1 C12 38.6(6) . . . . ?
O5 Zn1 O1 C12 -96.9(5) . . . . ?
O7 Zn1 O1 C12 157.9(5) . . . . ?
O1 Zn1 O3 C13 36.3(6) . . . . ?
O5 Zn1 O3 C13 168.8(5) . . . . ?
O7 Zn1 O3 C13 -75.2(5) . . . . ?
O1 Zn1 O5 C14 146.7(5) . . . . ?
O3 Zn1 O5 C14 9.6(6) . . . . ?
O7 Zn1 O5 C14 -111.6(6) . . . . ?
O1 Zn1 O7 C19 173.3(5) . . . . ?
O3 Zn1 O7 C19 -61.8(5) . . . . ?
O5 Zn1 O7 C19 62.4(5) . . . . ?
O15 Zn2 O9 C24 42.1(6) . . . . ?
O13 Zn2 O9 C24 -81.1(6) . . . . ?
O11 Zn2 O9 C24 158.4(5) . . . . ?
O15 Zn2 O11 C44 81.2(6) . . . . ?
O13 Zn2 O11 C44 -143.8(6) . . . . ?
O9 Zn2 O11 C44 -26.5(6) . . . . ?
O15 Zn2 O13 C48 20.1(6) . . . . ?
O11 Zn2 O13 C48 -110.7(5) . . . . ?
O9 Zn2 O13 C48 128.1(5) . . . . ?
O13 Zn2 O15 C32 -77.6(6) . . . . ?
O11 Zn2 O15 C32 53.1(6) . . . . ?
O9 Zn2 O15 C32 170.0(6) . . . . ?
C3 N2 C1 N1 -0.6(8) . . . . ?
C8 N2 C1 N1 177.5(7) . . . . ?
C2 N1 C1 N2 0.5(8) . . . . ?
C4 N1 C1 N2 -174.3(6) . . . . ?
C1 N1 C2 C3 -0.3(8) . . . . ?
C4 N1 C2 C3 174.4(7) . . . . ?
N1 C2 C3 N2 -0.1(9) . . . . ?
C1 N2 C3 C2 0.4(9) . . . . ?
C8 N2 C3 C2 -177.7(7) . . . . ?
C1 N1 C4 C5 116.7(8) . . . . ?
C2 N1 C4 C5 -57.1(9) . . . . ?
C1 N1 C4 C14 -117.9(8) . . . 4_456 ?
C2 N1 C4 C14 68.2(9) . . . 4_456 ?
N1 C4 C5 C6 -53.8(9) . . . . ?
C14 C4 C5 C6 -178.8(8) 4_456 . . . ?
N1 C4 C5 C7 -178.5(6) . . . . ?
C14 C4 C5 C7 56.5(8) 4_456 . . . ?
C1 N2 C8 C12 62.2(10) . . . . ?
C3 N2 C8 C12 -120.0(7) . . . . ?
C1 N2 C8 C9 -62.3(9) . . . . ?
C3 N2 C8 C9 115.5(8) . . . . ?
N2 C8 C9 C11 -48.1(9) . . . . ?
C12 C8 C9 C11 -172.7(7) . . . . ?
N2 C8 C9 C10 -168.8(7) . . . . ?
C12 C8 C9 C10 66.7(9) . . . . ?
Zn1 O1 C12 O2 10.4(10) . . . . ?
Zn1 O1 C12 C8 -168.1(4) . . . . ?
N2 C8 C12 O2 151.6(7) . . . . ?
C9 C8 C12 O2 -84.4(8) . . . . ?
N2 C8 C12 O1 -29.8(9) . . . . ?
C9 C8 C12 O1 94.2(7) . . . . ?
Zn1 O3 C13 O4 1.1(11) . . . . ?
Zn1 O3 C13 C36 -178.5(5) . . . 1_545 ?
Zn1 O5 C14 O6 -27.3(13) . . . . ?
Zn1 O5 C14 C4 150.4(5) . . . 4_556 ?
C17 N3 C15 N4 -0.7(8) . . . . ?
C18 N3 C15 N4 -173.8(6) . . . . ?
C16 N4 C15 N3 1.1(8) . . . . ?
C23 N4 C15 N3 176.3(6) . . . . ?
C15 N4 C16 C17 -1.2(8) . . . . ?
C23 N4 C16 C17 -176.5(7) . . . . ?
N4 C16 C17 N3 0.7(8) . . . . ?
C15 N3 C17 C16 -0.1(8) . . . . ?
C18 N3 C17 C16 172.6(7) . . . . ?
C15 N3 C18 C19 -137.2(7) . . . . ?
C17 N3 C18 C19 51.0(9) . . . . ?
C15 N3 C18 C20 98.4(8) . . . . ?
C17 N3 C18 C20 -73.4(9) . . . . ?
Zn1 O7 C19 O8 -2.8(10) . . . . ?
Zn1 O7 C19 C18 177.7(5) . . . . ?
N3 C18 C19 O8 -1.9(10) . . . . ?
C20 C18 C19 O8 122.6(8) . . . . ?
N3 C18 C19 O7 177.6(6) . . . . ?
C20 C18 C19 O7 -57.9(8) . . . . ?
N3 C18 C20 C21 73.0(8) . . . . ?
C19 C18 C20 C21 -51.0(9) . . . . ?
N3 C18 C20 C22 -54.8(9) . . . . ?
C19 C18 C20 C22 -178.9(7) . . . . ?
C15 N4 C23 C25 -77.9(9) . . . . ?
C16 N4 C23 C25 96.5(8) . . . . ?
C15 N4 C23 C24 49.1(10) . . . . ?
C16 N4 C23 C24 -136.5(7) . . . . ?
Zn2 O9 C24 O10 26.3(11) . . . . ?
Zn2 O9 C24 C23 -153.3(5) . . . . ?
N4 C23 C24 O10 163.8(6) . . . . ?
C25 C23 C24 O10 -69.2(8) . . . . ?
N4 C23 C24 O9 -16.6(9) . . . . ?
C25 C23 C24 O9 110.4(7) . . . . ?
N4 C23 C25 C26 -59.0(9) . . . . ?
C24 C23 C25 C26 173.7(7) . . . . ?
N4 C23 C25 C27 67.5(8) . . . . ?
C24 C23 C25 C27 -59.8(8) . . . . ?
C30 N5 C28 N6 -0.8(8) . . . . ?
C31 N5 C28 N6 -178.0(6) . . . . ?
C29 N6 C28 N5 0.5(8) . . . . ?
C36 N6 C28 N5 175.3(7) . . . . ?
C28 N6 C29 C30 0.0(8) . . . . ?
C36 N6 C29 C30 -175.1(6) . . . . ?
N6 C29 C30 N5 -0.5(8) . . . . ?
C28 N5 C30 C29 0.8(8) . . . . ?
C31 N5 C30 C29 177.9(6) . . . . ?
C28 N5 C31 C33 108.1(8) . . . . ?
C30 N5 C31 C33 -68.6(9) . . . . ?
C28 N5 C31 C32 -128.0(7) . . . . ?
C30 N5 C31 C32 55.2(9) . . . . ?
Zn2 O15 C32 O16 -33.3(11) . . . . ?
Zn2 O15 C32 C31 149.9(5) . . . . ?
N5 C31 C32 O16 119.0(7) . . . . ?
C33 C31 C32 O16 -118.3(8) . . . . ?
N5 C31 C32 O15 -63.9(8) . . . . ?
C33 C31 C32 O15 58.8(8) . . . . ?
N5 C31 C33 C34 171.3(7) . . . . ?
C32 C31 C33 C34 48.6(10) . . . . ?
N5 C31 C33 C35 -64.4(10) . . . . ?
C32 C31 C33 C35 172.9(9) . . . . ?
C28 N6 C36 C37 -87.7(9) . . . . ?
C29 N6 C36 C37 86.3(8) . . . . ?
C28 N6 C36 C13 35.7(10) . . . 1_565 ?
C29 N6 C36 C13 -150.2(7) . . . 1_565 ?
N6 C36 C37 C39 59.5(9) . . . . ?
C13 C36 C37 C39 -65.0(9) 1_565 . . . ?
N6 C36 C37 C38 -66.7(9) . . . . ?
C13 C36 C37 C38 168.9(7) 1_565 . . . ?
C42 N8 C40 N7 1.0(8) . . . . ?
C49 N8 C40 N7 -178.4(6) 4_466 . . . ?
C41 N7 C40 N8 0.1(8) . . . . ?
C43 N7 C40 N8 172.3(6) . . . . ?
C40 N7 C41 C42 -1.2(9) . . . . ?
C43 N7 C41 C42 -173.7(7) . . . . ?
N7 C41 C42 N8 1.8(8) . . . . ?
C40 N8 C42 C41 -1.8(8) . . . . ?
C49 N8 C42 C41 177.6(7) 4_466 . . . ?
C40 N7 C43 C45 -75.5(9) . . . . ?
C41 N7 C43 C45 95.6(8) . . . . ?
C40 N7 C43 C44 51.4(10) . . . . ?
C41 N7 C43 C44 -137.4(7) . . . . ?
Zn2 O11 C44 O12 33.9(12) . . . . ?
Zn2 O11 C44 C43 -144.7(6) . . . . ?
N7 C43 C44 O12 176.3(7) . . . . ?
C45 C43 C44 O12 -56.2(10) . . . . ?
N7 C43 C44 O11 -5.0(10) . . . . ?
C45 C43 C44 O11 122.6(8) . . . . ?
N7 C43 C45 C47 -52.1(9) . . . . ?
C44 C43 C45 C47 180.0(7) . . . . ?
N7 C43 C45 C46 74.3(9) . . . . ?
C44 C43 C45 C46 -53.6(10) . . . . ?
Zn2 O13 C48 O14 15.3(10) . . . . ?
Zn2 O13 C48 C49 -164.6(5) . . . . ?
O14 C48 C49 N8 -11.7(9) . . . 4_566 ?
O13 C48 C49 N8 168.3(6) . . . 4_566 ?
O14 C48 C49 C50 117.2(8) . . . . ?
O13 C48 C49 C50 -62.8(8) . . . . ?
N8 C49 C50 C51 69.0(9) 4_566 . . . ?
C48 C49 C50 C51 -59.0(10) . . . . ?
N8 C49 C50 C52 -58.9(9) 4_566 . . . ?
C48 C49 C50 C52 173.1(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.937
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.142


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.027 -0.037 0.799 46.9 9.3
2 -0.027 0.463 0.701 46.9 9.9
3 -0.022 0.392 0.213 19.3 2.2
4 0.022 0.892 0.287 19.3 1.7
5 0.117 0.687 0.936 43.9 17.0
6 0.133 0.240 0.994 8.9 8.2
7 0.383 0.313 0.436 43.9 16.6
8 0.367 0.760 0.494 8.9 8.2
9 0.473 1.037 0.299 46.9 8.9
10 0.478 0.108 0.787 19.3 1.7
11 0.522 0.608 0.713 19.3 2.0
12 0.527 0.537 0.201 46.9 9.7
13 0.617 0.813 0.063 43.8 17.0
14 0.633 0.260 0.006 8.9 8.2
15 0.882 0.187 0.563 43.9 17.2
16 0.866 0.740 0.506 8.8 7.9
_platon_squeeze_details          
;
 The unit cell cpntains 8 hydorgen bonded water molecules which
 have been traeted as a diffuse contribution to the overall
 scattering without specif atom positions by SQUEEZE/PLATON.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1407227'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H38 Cu N4 O8'
_chemical_formula_sum            'C26 H38 Cu N4 O8'
_chemical_formula_weight         598.14
_chemical_absolute_configuration rmad

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   6.7462(8)
_cell_length_b                   10.0831(11)
_cell_length_c                   10.6524(12)
_cell_angle_alpha                87.226(5)
_cell_angle_beta                 83.190(4)
_cell_angle_gamma                86.503(4)
_cell_volume                     717.53(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7976
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      30.16

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             315
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7366
_exptl_absorpt_correction_T_max  0.8541
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;


_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11676
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3678
_reflns_number_gt                3583
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'

_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)+(0.1958P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.070(19)
_refine_ls_number_reflns         3678
_refine_ls_number_parameters     360
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2070
_refine_ls_wR_factor_gt          0.2057
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.0001(1) 0.3307(4) 0.5003(5) 0.0229(3) Uani 1 1 d . . .
O1 O -0.2202(8) 0.4084(6) 0.6138(6) 0.0305(13) Uani 1 1 d . . .
O2 O -0.3798(9) 0.4206(7) 0.8096(6) 0.0445(16) Uani 1 1 d . . .
O3 O 0.1920(8) 0.4083(5) 0.5942(6) 0.0247(12) Uani 1 1 d . . .
O4 O 0.1446(9) 0.5713(6) 0.4509(6) 0.0372(13) Uani 1 1 d . . .
O5 O 0.2186(9) 0.2351(6) 0.3976(6) 0.0302(13) Uani 1 1 d . . .
O6 O 0.1579(9) 0.0765(6) 0.5472(6) 0.0408(14) Uani 1 1 d . . .
O7 O -0.1912(10) 0.2646(8) 0.4018(6) 0.0386(16) Uani 1 1 d . . .
O8 O -0.2463(10) 0.1822(7) 0.2200(6) 0.0438(15) Uani 1 1 d . . .
N1 N -0.0086(9) 0.3474(7) 1.0752(6) 0.0254(14) Uani 1 1 d . . .
N2 N -0.0339(9) 0.2875(6) 0.8886(6) 0.0246(14) Uani 1 1 d . . .
N3 N 0.4358(9) 0.7169(6) 0.5360(6) 0.0267(13) Uani 1 1 d . . .
N4 N 0.4529(9) 0.9049(6) 0.4317(6) 0.0254(13) Uani 1 1 d . . .
C1 C -0.1360(11) 0.3134(9) 1.0017(8) 0.0266(17) Uani 1 1 d . . .
H1 H -0.2759 0.3078 1.0240 0.032 Uiso 1 1 calc R . .
C2 C 0.1810(12) 0.3455(9) 1.0143(9) 0.0313(18) Uani 1 1 d . . .
H2 H 0.2993 0.3662 1.0477 0.038 Uiso 1 1 calc R . .
C3 C 0.1636(11) 0.3064(8) 0.8919(7) 0.0295(16) Uani 1 1 d . . .
H3 H 0.2684 0.2953 0.8248 0.035 Uiso 1 1 calc R . .
C4 C -0.0610(11) 0.3785(8) 1.2118(8) 0.0293(16) Uani 1 1 d . . .
H4 H 0.0667 0.3845 1.2497 0.035 Uiso 1 1 calc R . .
C5 C -0.1820(13) 0.5122(8) 1.2291(9) 0.042(2) Uani 1 1 d . . .
H5 H -0.1915 0.5295 1.3213 0.050 Uiso 1 1 calc R . .
C6 C -0.0675(18) 0.6241(10) 1.1609(11) 0.057(3) Uani 1 1 d . . .
H6A H -0.0604 0.6147 1.0693 0.086 Uiso 1 1 calc R . .
H6B H 0.0681 0.6204 1.1858 0.086 Uiso 1 1 calc R . .
H6C H -0.1361 0.7096 1.1835 0.086 Uiso 1 1 calc R . .
C7 C -0.3939(16) 0.5120(11) 1.1981(13) 0.058(3) Uani 1 1 d . . .
H7A H -0.4689 0.5924 1.2294 0.086 Uiso 1 1 calc R . .
H7B H -0.4568 0.4333 1.2385 0.086 Uiso 1 1 calc R . .
H7C H -0.3939 0.5103 1.1062 0.086 Uiso 1 1 calc R . .
C8 C -0.1282(10) 0.2481(7) 0.7771(7) 0.0249(14) Uani 1 1 d . . .
H8 H -0.0212 0.2222 0.7080 0.030 Uiso 1 1 calc R . .
C9 C -0.2521(10) 0.3694(8) 0.7319(7) 0.0266(15) Uani 1 1 d . . .
C10 C -0.2620(16) 0.1317(9) 0.8116(9) 0.046(2) Uani 1 1 d . . .
H10 H -0.3723 0.1592 0.8781 0.055 Uiso 1 1 calc R . .
C11 C -0.139(2) 0.0109(10) 0.8633(12) 0.075(4) Uani 1 1 d . . .
H11A H -0.2264 -0.0634 0.8840 0.113 Uiso 1 1 calc R . .
H11B H -0.0845 0.0351 0.9396 0.113 Uiso 1 1 calc R . .
H11C H -0.0299 -0.0156 0.7990 0.113 Uiso 1 1 calc R . .
C12 C -0.352(2) 0.0907(14) 0.6958(12) 0.076(4) Uani 1 1 d . . .
H12A H -0.2449 0.0676 0.6289 0.114 Uiso 1 1 calc R . .
H12B H -0.4376 0.1647 0.6655 0.114 Uiso 1 1 calc R . .
H12C H -0.4327 0.0135 0.7186 0.114 Uiso 1 1 calc R . .
C13 C 0.3295(10) 0.8207(8) 0.4923(8) 0.0306(17) Uani 1 1 d . . .
H13 H 0.1878 0.8322 0.5031 0.037 Uiso 1 1 calc R . .
C14 C 0.6434(11) 0.8556(8) 0.4393(8) 0.0315(17) Uani 1 1 d . . .
H14 H 0.7617 0.8969 0.4046 0.038 Uiso 1 1 calc R . .
C15 C 0.6351(11) 0.7375(8) 0.5049(8) 0.0307(16) Uani 1 1 d . . .
H15 H 0.7450 0.6804 0.5253 0.037 Uiso 1 1 calc R . .
C16 C 0.3619(11) 0.6017(7) 0.6126(8) 0.0271(15) Uani 1 1 d . . .
H16 H 0.4809 0.5409 0.6259 0.033 Uiso 1 1 calc R . .
C17 C 0.2598(14) 0.6379(9) 0.7451(8) 0.0388(18) Uani 1 1 d . . .
H17 H 0.2570 0.5526 0.7970 0.047 Uiso 1 1 calc R . .
C18 C 0.386(2) 0.7277(11) 0.8094(11) 0.061(3) Uani 1 1 d . . .
H18A H 0.3749 0.8182 0.7719 0.092 Uiso 1 1 calc R . .
H18B H 0.5263 0.6941 0.7978 0.092 Uiso 1 1 calc R . .
H18C H 0.3390 0.7288 0.8999 0.092 Uiso 1 1 calc R . .
C19 C 0.0440(14) 0.6898(10) 0.7484(9) 0.045(2) Uani 1 1 d . . .
H19A H -0.0050 0.7186 0.8336 0.068 Uiso 1 1 calc R . .
H19B H -0.0373 0.6191 0.7262 0.068 Uiso 1 1 calc R . .
H19C H 0.0346 0.7653 0.6875 0.068 Uiso 1 1 calc R . .
C20 C 0.2207(10) 0.5225(7) 0.5448(7) 0.0243(14) Uani 1 1 d . . .
C21 C 0.3338(12) 0.0130(8) 0.2337(7) 0.0334(17) Uani 1 1 d . . .
H21 H 0.3148 0.1036 0.1929 0.040 Uiso 1 1 calc R . .
C22 C 0.1353(14) -0.0517(10) 0.2417(9) 0.044(2) Uani 1 1 d . . .
H22A H 0.0829 -0.0407 0.1597 0.066 Uiso 1 1 calc R . .
H22B H 0.0402 -0.0095 0.3066 0.066 Uiso 1 1 calc R . .
H22C H 0.1546 -0.1466 0.2640 0.066 Uiso 1 1 calc R . .
C23 C 0.4949(15) -0.0631(11) 0.1487(11) 0.051(2) Uani 1 1 d . . .
H23A H 0.4918 -0.1583 0.1716 0.077 Uiso 1 1 calc R . .
H23B H 0.6263 -0.0319 0.1597 0.077 Uiso 1 1 calc R . .
H23C H 0.4701 -0.0479 0.0602 0.077 Uiso 1 1 calc R . .
C24 C 0.4004(10) 0.0323(7) 0.3658(7) 0.0272(15) Uani 1 1 d . . .
H24 H 0.5249 0.0826 0.3513 0.033 Uiso 1 1 calc R . .
C25 C 0.2436(11) 0.1192(8) 0.4464(7) 0.0274(15) Uani 1 1 d . . .
C26 C -0.1730(11) 0.2647(8) 0.2809(8) 0.0307(16) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O7 1.924(6) . ?
Cu1 O1 1.951(6) . ?
Cu1 O3 1.949(6) . ?
Cu1 O5 1.962(6) . ?
O1 C9 1.296(10) . ?
O2 C9 1.229(9) . ?
O3 C20 1.259(10) . ?
O4 C20 1.244(9) . ?
O5 C25 1.266(10) . ?
O6 C25 1.229(10) . ?
O7 C26 1.278(10) . ?
O8 C26 1.239(10) . ?
N1 C1 1.300(11) . ?
N1 C2 1.363(11) . ?
N1 C4 1.499(10) . ?
N2 C1 1.344(11) . ?
N2 C3 1.362(10) . ?
N2 C8 1.493(9) . ?
N3 C13 1.329(10) . ?
N3 C15 1.372(10) . ?
N3 C16 1.465(10) . ?
N4 C13 1.318(10) . ?
N4 C14 1.360(10) . ?
N4 C24 1.478(10) 1_565 ?
C1 H1 0.9500 . ?
C2 C3 1.400(12) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C26 1.524(11) 1_556 ?
C4 C5 1.540(11) . ?
C4 H4 1.0000 . ?
C5 C7 1.505(13) . ?
C5 C6 1.514(14) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.530(10) . ?
C8 C10 1.529(12) . ?
C8 H8 1.0000 . ?
C10 C12 1.523(15) . ?
C10 C11 1.546(17) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C14 C15 1.351(12) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.542(9) . ?
C16 C17 1.545(11) . ?
C16 H16 1.0000 . ?
C17 C19 1.514(13) . ?
C17 C18 1.520(13) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.517(12) . ?
C21 C23 1.523(11) . ?
C21 C24 1.551(11) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N4 1.478(10) 1_545 ?
C24 C25 1.539(9) . ?
C24 H24 1.0000 . ?
C26 C4 1.524(11) 1_554 ?

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
O7 Cu1 O1 89.3(3) . . ?
O7 Cu1 O3 176.4(3) . . ?
O1 Cu1 O3 90.3(2) . . ?
O7 Cu1 O5 90.4(3) . . ?
O1 Cu1 O5 173.9(3) . . ?
O3 Cu1 O5 90.4(2) . . ?
C9 O1 Cu1 121.7(5) . . ?
C20 O3 Cu1 106.7(5) . . ?
C25 O5 Cu1 108.7(5) . . ?
C26 O7 Cu1 125.0(5) . . ?
C1 N1 C2 111.6(8) . . ?
C1 N1 C4 124.5(6) . . ?
C2 N1 C4 123.9(7) . . ?
C1 N2 C3 109.5(6) . . ?
C1 N2 C8 124.0(6) . . ?
C3 N2 C8 126.4(6) . . ?
C13 N3 C15 108.7(6) . . ?
C13 N3 C16 127.8(6) . . ?
C15 N3 C16 123.5(6) . . ?
C13 N4 C14 108.4(7) . . ?
C13 N4 C24 127.5(6) . 1_565 ?
C14 N4 C24 124.1(6) . 1_565 ?
N1 C1 N2 107.6(7) . . ?
N1 C1 H1 126.2 . . ?
N2 C1 H1 126.2 . . ?
N1 C2 C3 105.1(7) . . ?
N1 C2 H2 127.4 . . ?
C3 C2 H2 127.4 . . ?
N2 C3 C2 106.1(6) . . ?
N2 C3 H3 126.9 . . ?
C2 C3 H3 126.9 . . ?
N1 C4 C26 109.4(6) . 1_556 ?
N1 C4 C5 112.5(7) . . ?
C26 C4 C5 111.2(6) 1_556 . ?
N1 C4 H4 107.9 . . ?
C26 C4 H4 107.9 1_556 . ?
C5 C4 H4 107.9 . . ?
C7 C5 C6 113.0(9) . . ?
C7 C5 C4 114.6(7) . . ?
C6 C5 C4 110.4(8) . . ?
C7 C5 H5 106.0 . . ?
C6 C5 H5 106.0 . . ?
C4 C5 H5 106.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 107.4(5) . . ?
N2 C8 C10 111.4(7) . . ?
C9 C8 C10 110.0(7) . . ?
N2 C8 H8 109.3 . . ?
C9 C8 H8 109.3 . . ?
C10 C8 H8 109.3 . . ?
O2 C9 O1 124.5(7) . . ?
O2 C9 C8 117.4(7) . . ?
O1 C9 C8 118.0(6) . . ?
C12 C10 C8 110.5(8) . . ?
C12 C10 C11 108.7(9) . . ?
C8 C10 C11 110.2(9) . . ?
C12 C10 H10 109.1 . . ?
C8 C10 H10 109.1 . . ?
C11 C10 H10 109.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 N3 108.8(6) . . ?
N4 C13 H13 125.6 . . ?
N3 C13 H13 125.6 . . ?
C15 C14 N4 108.0(7) . . ?
C15 C14 H14 126.0 . . ?
N4 C14 H14 126.0 . . ?
C14 C15 N3 106.1(6) . . ?
C14 C15 H15 127.0 . . ?
N3 C15 H15 127.0 . . ?
N3 C16 C20 112.5(6) . . ?
N3 C16 C17 113.3(6) . . ?
C20 C16 C17 109.9(6) . . ?
N3 C16 H16 106.9 . . ?
C20 C16 H16 106.9 . . ?
C17 C16 H16 106.9 . . ?
C19 C17 C18 112.8(8) . . ?
C19 C17 C16 114.7(7) . . ?
C18 C17 C16 111.3(8) . . ?
C19 C17 H17 105.7 . . ?
C18 C17 H17 105.7 . . ?
C16 C17 H17 105.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 O3 125.2(6) . . ?
O4 C20 C16 121.2(7) . . ?
O3 C20 C16 113.6(6) . . ?
C22 C21 C23 111.1(7) . . ?
C22 C21 C24 112.6(7) . . ?
C23 C21 C24 111.6(7) . . ?
C22 C21 H21 107.0 . . ?
C23 C21 H21 107.0 . . ?
C24 C21 H21 107.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C25 112.5(6) 1_545 . ?
N4 C24 C21 112.6(6) 1_545 . ?
C25 C24 C21 110.9(6) . . ?
N4 C24 H24 106.8 1_545 . ?
C25 C24 H24 106.8 . . ?
C21 C24 H24 106.8 . . ?
O6 C25 O5 126.0(7) . . ?
O6 C25 C24 121.5(7) . . ?
O5 C25 C24 112.5(6) . . ?
O8 C26 O7 124.0(7) . . ?
O8 C26 C4 120.0(7) . 1_554 ?
O7 C26 C4 116.0(7) . 1_554 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Cu1 O1 C9 116.4(6) . . . . ?
O3 Cu1 O1 C9 -67.2(6) . . . . ?
O1 Cu1 O3 C20 -88.7(5) . . . . ?
O5 Cu1 O3 C20 97.4(5) . . . . ?
O7 Cu1 O5 C25 -88.8(5) . . . . ?
O3 Cu1 O5 C25 94.7(5) . . . . ?
O1 Cu1 O7 C26 139.5(8) . . . . ?
O5 Cu1 O7 C26 -46.6(8) . . . . ?
C2 N1 C1 N2 0.0(11) . . . . ?
C4 N1 C1 N2 -177.1(6) . . . . ?
C3 N2 C1 N1 -0.1(9) . . . . ?
C8 N2 C1 N1 -178.5(6) . . . . ?
C1 N1 C2 C3 0.1(10) . . . . ?
C4 N1 C2 C3 177.3(7) . . . . ?
C1 N2 C3 C2 0.2(8) . . . . ?
C8 N2 C3 C2 178.5(7) . . . . ?
N1 C2 C3 N2 -0.2(9) . . . . ?
C1 N1 C4 C26 52.3(10) . . . 1_556 ?
C2 N1 C4 C26 -124.5(8) . . . 1_556 ?
C1 N1 C4 C5 -71.8(10) . . . . ?
C2 N1 C4 C5 111.4(9) . . . . ?
N1 C4 C5 C7 71.5(10) . . . . ?
C26 C4 C5 C7 -51.6(11) 1_556 . . . ?
N1 C4 C5 C6 -57.5(9) . . . . ?
C26 C4 C5 C6 179.4(7) 1_556 . . . ?
C1 N2 C8 C9 69.1(9) . . . . ?
C3 N2 C8 C9 -109.0(7) . . . . ?
C1 N2 C8 C10 -51.4(9) . . . . ?
C3 N2 C8 C10 130.5(8) . . . . ?
Cu1 O1 C9 O2 174.9(6) . . . . ?
Cu1 O1 C9 C8 -7.5(9) . . . . ?
N2 C8 C9 O2 -55.6(9) . . . . ?
C10 C8 C9 O2 65.8(9) . . . . ?
N2 C8 C9 O1 126.7(7) . . . . ?
C10 C8 C9 O1 -112.0(8) . . . . ?
N2 C8 C10 C12 -178.5(8) . . . . ?
C9 C8 C10 C12 62.5(10) . . . . ?
N2 C8 C10 C11 -58.4(8) . . . . ?
C9 C8 C10 C11 -177.3(7) . . . . ?
C14 N4 C13 N3 -1.5(8) . . . . ?
C24 N4 C13 N3 178.6(6) 1_565 . . . ?
C15 N3 C13 N4 1.7(8) . . . . ?
C16 N3 C13 N4 177.6(7) . . . . ?
C13 N4 C14 C15 0.8(8) . . . . ?
C24 N4 C14 C15 -179.3(6) 1_565 . . . ?
N4 C14 C15 N3 0.2(8) . . . . ?
C13 N3 C15 C14 -1.2(9) . . . . ?
C16 N3 C15 C14 -177.3(6) . . . . ?
C13 N3 C16 C20 60.7(9) . . . . ?
C15 N3 C16 C20 -123.9(7) . . . . ?
C13 N3 C16 C17 -64.7(9) . . . . ?
C15 N3 C16 C17 110.7(8) . . . . ?
N3 C16 C17 C19 82.1(9) . . . . ?
C20 C16 C17 C19 -44.7(10) . . . . ?
N3 C16 C17 C18 -47.5(10) . . . . ?
C20 C16 C17 C18 -174.3(7) . . . . ?
Cu1 O3 C20 O4 -2.6(9) . . . . ?
Cu1 O3 C20 C16 176.9(4) . . . . ?
N3 C16 C20 O4 -16.0(9) . . . . ?
C17 C16 C20 O4 111.2(8) . . . . ?
N3 C16 C20 O3 164.5(6) . . . . ?
C17 C16 C20 O3 -68.3(8) . . . . ?
C22 C21 C24 N4 68.2(8) . . . 1_545 ?
C23 C21 C24 N4 -57.7(9) . . . 1_545 ?
C22 C21 C24 C25 -58.9(9) . . . . ?
C23 C21 C24 C25 175.3(7) . . . . ?
Cu1 O5 C25 O6 -5.8(10) . . . . ?
Cu1 O5 C25 C24 175.0(5) . . . . ?
N4 C24 C25 O6 -8.3(10) 1_545 . . . ?
C21 C24 C25 O6 118.9(8) . . . . ?
N4 C24 C25 O5 171.0(6) 1_545 . . . ?
C21 C24 C25 O5 -61.8(8) . . . . ?
Cu1 O7 C26 O8 151.1(7) . . . . ?
Cu1 O7 C26 C4 -31.6(11) . . . 1_554 ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.460
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.202
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1493049'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H38 N4 O8 Zn, 2(C3 H7 N O), H2 O'
_chemical_formula_sum            'C48 H54 N6 O11 Zn'
_chemical_formula_weight         956.34
_chemical_absolute_configuration ad

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'P 32'
_symmetry_space_group_name_Hall  'P 32'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   10.5395(2)
_cell_length_b                   10.5395(2)
_cell_length_c                   36.9255(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3552.20(14)
_cell_formula_units_Z            3
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9090
_cell_measurement_theta_min      3.87
_cell_measurement_theta_max      26.67

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1506
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7587
_exptl_absorpt_correction_T_max  0.7998
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;


_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            39974
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         25.24
_reflns_number_total             8447
_reflns_number_gt                8362
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'

_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)+(0.0685P)²+1.0685P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(10)
_refine_ls_number_reflns         8447
_refine_ls_number_parameters     606
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1057
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Zn1 Zn 0.47038(4) 0.51675(4) 0.649744(11) 0.03968(10) Uani 1 1 d . . .
O1 O 0.3481(3) 0.3211(3) 0.67069(9) 0.0557(7) Uani 1 1 d . . .
O2 O 0.1603(3) 0.1061(3) 0.68233(10) 0.0634(8) Uani 1 1 d . . .
O3 O 0.5956(3) 0.4490(3) 0.62808(11) 0.0692(9) Uani 1 1 d . . .
O4 O 0.7804(4) 0.4192(4) 0.61696(11) 0.0728(10) Uani 1 1 d . . .
O5 O 0.4009(3) 0.5885(3) 0.61072(8) 0.0552(7) Uani 1 1 d . . .
O6 O 0.2352(4) 0.5951(4) 0.64681(9) 0.0662(8) Uani 1 1 d . . .
O7 O 0.5386(3) 0.6594(3) 0.68864(8) 0.0573(7) Uani 1 1 d . . .
O8 O 0.7038(4) 0.8291(3) 0.65183(10) 0.0718(9) Uani 1 1 d . . .
N1 N -0.0099(3) 0.2295(3) 0.69777(7) 0.0314(5) Uani 1 1 d . . .
N2 N -0.2306(3) 0.0498(3) 0.69972(7) 0.0374(6) Uani 1 1 d . . .
N3 N 0.1734(3) 0.7510(3) 0.59855(7) 0.0368(6) Uani 1 1 d . . .
N4 N -0.0475(3) 0.7125(3) 0.60096(7) 0.0332(5) Uani 1 1 d . . .
C1 C 0.2223(3) 0.2404(3) 0.68302(9) 0.0364(6) Uani 1 1 d . . .
C2 C 0.1497(3) 0.3163(3) 0.70281(8) 0.0344(6) Uani 1 1 d . . .
H2 H 0.1864 0.4158 0.6921 0.041 Uiso 1 1 calc R . .
C3 C 0.1924(4) 0.3332(4) 0.74321(9) 0.0389(7) Uani 1 1 d . . .
H3A H 0.1511 0.2345 0.7541 0.047 Uiso 1 1 calc R . .
H3B H 0.3004 0.3819 0.7451 0.047 Uiso 1 1 calc R . .
C4 C 0.1398(4) 0.4208(4) 0.76488(8) 0.0403(7) Uani 1 1 d . . .
C5 C -0.0030(4) 0.3549(5) 0.77810(9) 0.0476(8) Uani 1 1 d . . .
H5 H -0.0678 0.2534 0.7741 0.057 Uiso 1 1 calc R . .
C6 C -0.0510(5) 0.4367(6) 0.79701(12) 0.0607(11) Uani 1 1 d . . .
H6 H -0.1493 0.3917 0.8053 0.073 Uiso 1 1 calc R . .
C7 C 0.0447(6) 0.5844(6) 0.80380(13) 0.0729(13) Uani 1 1 d . . .
H7 H 0.0121 0.6407 0.8167 0.087 Uiso 1 1 calc R . .
C8 C 0.1875(7) 0.6486(6) 0.79161(15) 0.0774(14) Uani 1 1 d . . .
H8 H 0.2549 0.7484 0.7970 0.093 Uiso 1 1 calc R . .
C9 C 0.2321(5) 0.5665(5) 0.77147(12) 0.0597(10) Uani 1 1 d . . .
H9 H 0.3289 0.6127 0.7620 0.072 Uiso 1 1 calc R . .
C10 C -0.0958(3) 0.0979(4) 0.71163(8) 0.0348(6) Uani 1 1 d . . .
H10 H -0.0658 0.0467 0.7274 0.042 Uiso 1 1 calc R . .
C11 C -0.2302(4) 0.1528(5) 0.67687(10) 0.0442(8) Uani 1 1 d . . .
H11 H -0.3122 0.1454 0.6643 0.053 Uiso 1 1 calc R . .
C12 C -0.0919(4) 0.2662(4) 0.67566(8) 0.0387(7) Uani 1 1 d . . .
H12 H -0.0576 0.3541 0.6622 0.046 Uiso 1 1 calc R . .
C13 C -0.3545(4) -0.0981(4) 0.70790(10) 0.0431(7) Uani 1 1 d . . .
H13 H -0.3328 -0.1298 0.7315 0.052 Uiso 1 1 calc R . .
C14 C -0.4972(4) -0.0936(5) 0.71267(11) 0.0520(9) Uani 1 1 d . . .
H14A H -0.5168 -0.0553 0.6902 0.062 Uiso 1 1 calc R . .
H14B H -0.5793 -0.1948 0.7163 0.062 Uiso 1 1 calc R . .
C15 C -0.4934(4) -0.0002(5) 0.74417(10) 0.0495(8) Uani 1 1 d . . .
C16 C -0.5309(9) 0.1047(10) 0.74024(14) 0.096(2) Uani 1 1 d . . .
H16 H -0.5603 0.1194 0.7170 0.116 Uiso 1 1 calc R . .
C17 C -0.5278(11) 0.1921(11) 0.76919(19) 0.123(3) Uani 1 1 d . . .
H17 H -0.5465 0.2702 0.7651 0.147 Uiso 1 1 calc R . .
C18 C -0.4978(7) 0.1644(9) 0.80319(16) 0.093(2) Uani 1 1 d . . .
H18 H -0.5040 0.2164 0.8235 0.112 Uiso 1 1 calc R . .
C19 C -0.4598(7) 0.0629(8) 0.80719(15) 0.0847(16) Uani 1 1 d . . .
H19 H -0.4344 0.0463 0.8307 0.102 Uiso 1 1 calc R . .
C20 C -0.4555(6) -0.0203(6) 0.77862(13) 0.0723(12) Uani 1 1 d . . .
H20 H -0.4264 -0.0911 0.7828 0.087 Uiso 1 1 calc R . .
C21 C 0.7198(4) 0.4916(4) 0.61562(9) 0.0396(7) Uani 1 1 d . . .
C22 C 0.7933(3) 0.6405(3) 0.59604(8) 0.0353(6) Uani 1 1 d . . .
H22 H 0.7570 0.7035 0.6068 0.042 Uiso 1 1 calc R . .
C23 C 0.7511(4) 0.6154(4) 0.55538(9) 0.0422(7) Uani 1 1 d . . .
H23A H 0.7892 0.5549 0.5447 0.051 Uiso 1 1 calc R . .
H23B H 0.6429 0.5596 0.5533 0.051 Uiso 1 1 calc R . .
C24 C 0.8086(4) 0.7544(4) 0.53401(8) 0.0415(7) Uani 1 1 d . . .
C25 C 0.9448(4) 0.8187(5) 0.51695(10) 0.0512(8) Uani 1 1 d . . .
H25 H 1.0037 0.7740 0.5188 0.061 Uiso 1 1 calc R . .
C26 C 0.9956(5) 0.9491(5) 0.49710(11) 0.0601(11) Uani 1 1 d . . .
H26 H 1.0895 0.9929 0.4860 0.072 Uiso 1 1 calc R . .
C27 C 0.9110(6) 1.0134(5) 0.49364(11) 0.0645(11) Uani 1 1 d . . .
H27 H 0.9460 1.1018 0.4803 0.077 Uiso 1 1 calc R . .
C28 C 0.7745(6) 0.9485(6) 0.50968(12) 0.0666(12) Uani 1 1 d . . .
H28 H 0.7150 0.9922 0.5072 0.080 Uiso 1 1 calc R . .
C29 C 0.7234(5) 0.8198(5) 0.52937(11) 0.0553(9) Uani 1 1 d . . .
H29 H 0.6284 0.7758 0.5399 0.066 Uiso 1 1 calc R . .
C30 C 0.3091(4) 0.6282(4) 0.61933(9) 0.0430(7) Uani 1 1 d . . .
C31 C 0.2943(4) 0.7239(4) 0.59003(10) 0.0417(7) Uani 1 1 d . . .
H31 H 0.2689 0.6675 0.5668 0.050 Uiso 1 1 calc R . .
C32 C 0.4374(4) 0.8670(4) 0.58384(10) 0.0473(8) Uani 1 1 d . . .
H32A H 0.4602 0.9292 0.6057 0.057 Uiso 1 1 calc R . .
H32B H 0.5176 0.8450 0.5805 0.057 Uiso 1 1 calc R . .
C33 C 0.4322(4) 0.9519(4) 0.55119(10) 0.0471(8) Uani 1 1 d . . .
C34 C 0.3863(5) 0.8859(5) 0.51766(13) 0.0616(10) Uani 1 1 d . . .
H34 H 0.3577 0.7856 0.5147 0.074 Uiso 1 1 calc R . .
C35 C 0.3820(6) 0.9680(6) 0.48771(12) 0.0700(12) Uani 1 1 d . . .
H35 H 0.3504 0.9222 0.4647 0.084 Uiso 1 1 calc R . .
C36 C 0.4226(7) 1.1106(6) 0.49163(12) 0.0756(14) Uani 1 1 d . . .
H36 H 0.4199 1.1656 0.4716 0.091 Uiso 1 1 calc R . .
C37 C 0.4670(10) 1.1740(6) 0.52433(15) 0.102(2) Uani 1 1 d . . .
H37 H 0.4966 1.2746 0.5272 0.123 Uiso 1 1 calc R . .
C38 C 0.4703(7) 1.0956(6) 0.55374(12) 0.0822(17) Uani 1 1 d . . .
H38 H 0.5000 1.1432 0.5766 0.099 Uiso 1 1 calc R . .
C39 C 0.0375(4) 0.6640(4) 0.58730(8) 0.0356(6) Uani 1 1 d . . .
H39 H 0.0058 0.5809 0.5720 0.043 Uiso 1 1 calc R . .
C40 C 0.0374(4) 0.8326(4) 0.62235(9) 0.0406(7) Uani 1 1 d . . .
H40 H 0.0049 0.8879 0.6358 0.049 Uiso 1 1 calc R . .
C41 C 0.1759(4) 0.8568(4) 0.62064(11) 0.0445(8) Uani 1 1 d . . .
H41 H 0.2593 0.9328 0.6325 0.053 Uiso 1 1 calc R . .
C42 C 0.6299(4) 0.7908(4) 0.67934(11) 0.0489(8) Uani 1 1 d . . .
C43 C 0.9513(8) 0.7909(7) 0.73258(14) 0.0840(17) Uani 1 1 d . . .
H43 H 1.0490 0.8693 0.7299 0.101 Uiso 1 1 calc R . .
C44 C 0.7750(8) 0.5416(7) 0.72097(15) 0.0882(17) Uani 1 1 d . . .
H44A H 0.7073 0.5717 0.7305 0.132 Uiso 1 1 calc R . .
H44B H 0.7755 0.4678 0.7371 0.132 Uiso 1 1 calc R . .
H44C H 0.7433 0.4998 0.6967 0.132 Uiso 1 1 calc R . .
C45 C 1.0227(9) 0.6360(8) 0.70089(16) 0.094(2) Uani 1 1 d . . .
H45A H 1.1217 0.7214 0.7012 0.141 Uiso 1 1 calc R . .
H45B H 0.9905 0.6085 0.6758 0.141 Uiso 1 1 calc R . .
H45C H 1.0230 0.5539 0.7133 0.141 Uiso 1 1 calc R . .
C46 C -0.0109(10) 0.3112(7) 0.56714(17) 0.095(2) Uani 1 1 d . . .
H46 H -0.1070 0.2875 0.5741 0.114 Uiso 1 1 calc R . .
O9 O 0.8667(4) 0.8215(4) 0.74920(8) 0.0677(8) Uani 1 1 d . . .
N5 N 0.9251(6) 0.6710(5) 0.71895(10) 0.0707(11) Uani 1 1 d . . .
C47 C -0.0511(15) 0.0948(9) 0.5970(2) 0.146(4) Uani 1 1 d U . .
H47A H -0.0025 0.1032 0.6202 0.218 Uiso 1 1 calc R . .
H47B H -0.0582 0.0117 0.5834 0.218 Uiso 1 1 calc R . .
H47C H -0.1496 0.0792 0.6013 0.218 Uiso 1 1 calc R . .
O10 O 0.0600(6) 0.4245(4) 0.54932(10) 0.0967(14) Uani 1 1 d . . .
N6 N 0.0307(8) 0.2242(6) 0.57698(14) 0.0987(17) Uani 1 1 d U . .
C48 C 0.1685(13) 0.2531(12) 0.5694(3) 0.144(3) Uani 1 1 d U . .
H48A H 0.2165 0.3388 0.5534 0.216 Uiso 1 1 calc R . .
H48B H 0.1642 0.1683 0.5572 0.216 Uiso 1 1 calc R . .
H48C H 0.2245 0.2733 0.5919 0.216 Uiso 1 1 calc R . .
O11 O 0.4744(4) 0.1483(3) 0.64707(7) 0.0506(6) Uani 1 1 d D . .
H11A H 0.420(4) 0.175(5) 0.6586(11) 0.061 Uiso 1 1 d D . .
H11B H 0.542(4) 0.226(4) 0.6357(12) 0.061 Uiso 1 1 d 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
Zn1 O5 1.934(3) . ?
Zn1 O7 1.939(3) . ?
Zn1 O3 1.958(3) . ?
Zn1 O1 1.963(3) . ?
O1 C1 1.250(4) . ?
O2 C1 1.227(4) . ?
O3 C21 1.241(4) . ?
O4 C21 1.217(5) . ?
O5 C30 1.272(5) . ?
O6 C30 1.219(5) . ?
O7 C42 1.277(5) . ?
O8 C42 1.219(5) . ?
N1 C10 1.323(4) . ?
N1 C12 1.377(4) . ?
N1 C2 1.470(4) . ?
N2 C10 1.323(4) . ?
N2 C11 1.373(5) . ?
N2 C13 1.480(4) . ?
N3 C39 1.324(5) . ?
N3 C41 1.371(5) . ?
N3 C31 1.472(4) . ?
N4 C39 1.333(4) . ?
N4 C40 1.376(4) . ?
N4 C22 1.467(4) 1_455 ?
C1 C2 1.540(4) . ?
C2 C3 1.542(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.520(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.368(6) . ?
C4 C5 1.393(5) . ?
C5 C6 1.386(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(7) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.347(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C42 1.522(6) 1_445 ?
C13 C14 1.538(5) . ?
C13 H13 1.0000 . ?
C14 C15 1.511(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.355(7) . ?
C15 C20 1.381(6) . ?
C16 C17 1.401(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.362(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.324(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.539(4) . ?
C22 N4 1.467(4) 1_655 ?
C22 C23 1.550(5) . ?
C22 H22 1.0000 . ?
C23 C24 1.499(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.390(5) . ?
C24 C25 1.395(5) . ?
C25 C26 1.406(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.370(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.539(5) . ?
C31 C32 1.525(5) . ?
C31 H31 1.0000 . ?
C32 C33 1.519(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.362(7) . ?
C33 C34 1.384(6) . ?
C34 C35 1.418(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.349(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.346(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.351(6) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C13 1.522(6) 1_665 ?
C43 O9 1.250(7) . ?
C43 N5 1.256(7) . ?
C43 H43 0.9500 . ?
C44 N5 1.487(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N5 1.420(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 O10 1.235(8) . ?
C46 N6 1.251(9) . ?
C46 H46 0.9500 . ?
C47 N6 1.405(11) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N6 C48 1.356(12) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O11 H11A 0.867(19) . ?
O11 H11B 0.879(19) . ?

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
O5 Zn1 O7 108.37(12) . . ?
O5 Zn1 O3 107.12(14) . . ?
O7 Zn1 O3 121.94(16) . . ?
O5 Zn1 O1 121.73(14) . . ?
O7 Zn1 O1 108.46(13) . . ?
O3 Zn1 O1 89.23(10) . . ?
C1 O1 Zn1 140.8(2) . . ?
C21 O3 Zn1 143.3(3) . . ?
C30 O5 Zn1 116.2(2) . . ?
C42 O7 Zn1 115.4(3) . . ?
C10 N1 C12 109.1(3) . . ?
C10 N1 C2 125.0(3) . . ?
C12 N1 C2 125.7(3) . . ?
C10 N2 C11 108.9(3) . . ?
C10 N2 C13 123.3(3) . . ?
C11 N2 C13 127.6(3) . . ?
C39 N3 C41 108.9(3) . . ?
C39 N3 C31 122.7(3) . . ?
C41 N3 C31 128.2(3) . . ?
C39 N4 C40 108.5(3) . . ?
C39 N4 C22 124.7(3) . 1_455 ?
C40 N4 C22 126.6(3) . 1_455 ?
O2 C1 O1 123.4(3) . . ?
O2 C1 C2 119.5(3) . . ?
O1 C1 C2 116.9(3) . . ?
N1 C2 C1 109.1(2) . . ?
N1 C2 C3 111.8(2) . . ?
C1 C2 C3 109.1(3) . . ?
N1 C2 H2 108.9 . . ?
C1 C2 H2 108.9 . . ?
C3 C2 H2 108.9 . . ?
C4 C3 C2 113.9(3) . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C9 C4 C5 118.8(3) . . ?
C9 C4 C3 120.4(3) . . ?
C5 C4 C3 120.9(3) . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 119.5(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 119.6(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C4 C9 C8 121.6(4) . . ?
C4 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
N2 C10 N1 108.3(3) . . ?
N2 C10 H10 125.8 . . ?
N1 C10 H10 125.8 . . ?
C12 C11 N2 107.2(3) . . ?
C12 C11 H11 126.4 . . ?
N2 C11 H11 126.4 . . ?
C11 C12 N1 106.5(3) . . ?
C11 C12 H12 126.7 . . ?
N1 C12 H12 126.7 . . ?
N2 C13 C42 111.6(3) . 1_445 ?
N2 C13 C14 110.6(3) . . ?
C42 C13 C14 111.8(3) 1_445 . ?
N2 C13 H13 107.5 . . ?
C42 C13 H13 107.5 1_445 . ?
C14 C13 H13 107.5 . . ?
C15 C14 C13 113.6(3) . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C20 116.6(5) . . ?
C16 C15 C14 121.7(4) . . ?
C20 C15 C14 121.7(4) . . ?
C15 C16 C17 122.3(5) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 118.2(6) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C18 C19 C20 123.0(5) . . ?
C18 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C15 C20 C19 120.1(5) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O4 C21 O3 123.2(3) . . ?
O4 C21 C22 120.3(3) . . ?
O3 C21 C22 116.4(3) . . ?
N4 C22 C21 109.4(3) 1_655 . ?
N4 C22 C23 111.4(2) 1_655 . ?
C21 C22 C23 109.0(3) . . ?
N4 C22 H22 109.0 1_655 . ?
C21 C22 H22 109.0 . . ?
C23 C22 H22 109.0 . . ?
C24 C23 C22 113.7(3) . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C29 C24 C25 117.9(4) . . ?
C29 C24 C23 120.3(3) . . ?
C25 C24 C23 121.8(3) . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.3(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 121.2(4) . . ?
C28 C29 H29 119.4 . . ?
C24 C29 H29 119.4 . . ?
O6 C30 O5 126.6(3) . . ?
O6 C30 C31 120.9(3) . . ?
O5 C30 C31 112.5(3) . . ?
N3 C31 C32 111.4(3) . . ?
N3 C31 C30 111.0(3) . . ?
C32 C31 C30 112.3(3) . . ?
N3 C31 H31 107.3 . . ?
C32 C31 H31 107.3 . . ?
C30 C31 H31 107.3 . . ?
C33 C32 C31 113.1(3) . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C38 C33 C34 117.1(4) . . ?
C38 C33 C32 121.5(4) . . ?
C34 C33 C32 121.4(4) . . ?
C33 C34 C35 120.1(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 119.2(5) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 121.2(5) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C33 C38 C37 122.1(5) . . ?
C33 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
N3 C39 N4 108.5(3) . . ?
N3 C39 H39 125.7 . . ?
N4 C39 H39 125.7 . . ?
C41 C40 N4 106.9(3) . . ?
C41 C40 H40 126.5 . . ?
N4 C40 H40 126.5 . . ?
C40 C41 N3 107.1(3) . . ?
C40 C41 H41 126.4 . . ?
N3 C41 H41 126.4 . . ?
O8 C42 O7 126.4(4) . . ?
O8 C42 C13 121.2(3) . 1_665 ?
O7 C42 C13 112.4(3) . 1_665 ?
O9 C43 N5 129.0(7) . . ?
O9 C43 H43 115.5 . . ?
N5 C43 H43 115.5 . . ?
N5 C44 H44A 109.5 . . ?
N5 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N5 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C45 H45A 109.5 . . ?
N5 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N5 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O10 C46 N6 126.8(9) . . ?
O10 C46 H46 116.6 . . ?
N6 C46 H46 116.6 . . ?
C43 N5 C45 128.8(7) . . ?
C43 N5 C44 120.0(5) . . ?
C45 N5 C44 111.2(5) . . ?
N6 C47 H47A 109.5 . . ?
N6 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N6 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 N6 C48 120.2(9) . . ?
C46 N6 C47 126.5(9) . . ?
C48 N6 C47 113.3(8) . . ?
N6 C48 H48A 109.5 . . ?
N6 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N6 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H11A O11 H11B 107(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Zn1 O1 C1 -49.3(5) . . . . ?
O7 Zn1 O1 C1 77.3(5) . . . . ?
O3 Zn1 O1 C1 -159.1(4) . . . . ?
O5 Zn1 O3 C21 78.3(6) . . . . ?
O7 Zn1 O3 C21 -47.2(6) . . . . ?
O1 Zn1 O3 C21 -158.6(5) . . . . ?
O7 Zn1 O5 C30 -51.4(3) . . . . ?
O3 Zn1 O5 C30 175.3(3) . . . . ?
O1 Zn1 O5 C30 75.3(3) . . . . ?
O5 Zn1 O7 C42 -51.6(3) . . . . ?
O3 Zn1 O7 C42 73.3(3) . . . . ?
O1 Zn1 O7 C42 174.3(3) . . . . ?
Zn1 O1 C1 O2 152.5(4) . . . . ?
Zn1 O1 C1 C2 -32.8(6) . . . . ?
C10 N1 C2 C1 67.8(4) . . . . ?
C12 N1 C2 C1 -106.5(3) . . . . ?
C10 N1 C2 C3 -52.9(4) . . . . ?
C12 N1 C2 C3 132.8(3) . . . . ?
O2 C1 C2 N1 -36.0(4) . . . . ?
O1 C1 C2 N1 149.2(3) . . . . ?
O2 C1 C2 C3 86.4(4) . . . . ?
O1 C1 C2 C3 -88.4(4) . . . . ?
N1 C2 C3 C4 -65.1(3) . . . . ?
C1 C2 C3 C4 174.1(3) . . . . ?
C2 C3 C4 C9 -97.2(4) . . . . ?
C2 C3 C4 C5 82.2(4) . . . . ?
C9 C4 C5 C6 1.1(6) . . . . ?
C3 C4 C5 C6 -178.3(3) . . . . ?
C4 C5 C6 C7 -1.9(7) . . . . ?
C5 C6 C7 C8 -0.1(8) . . . . ?
C6 C7 C8 C9 2.6(9) . . . . ?
C5 C4 C9 C8 1.5(7) . . . . ?
C3 C4 C9 C8 -179.1(4) . . . . ?
C7 C8 C9 C4 -3.4(8) . . . . ?
C11 N2 C10 N1 1.3(4) . . . . ?
C13 N2 C10 N1 176.1(3) . . . . ?
C12 N1 C10 N2 -1.1(3) . . . . ?
C2 N1 C10 N2 -176.2(3) . . . . ?
C10 N2 C11 C12 -1.1(4) . . . . ?
C13 N2 C11 C12 -175.5(3) . . . . ?
N2 C11 C12 N1 0.4(4) . . . . ?
C10 N1 C12 C11 0.5(4) . . . . ?
C2 N1 C12 C11 175.5(3) . . . . ?
C10 N2 C13 C42 -90.4(4) . . . 1_445 ?
C11 N2 C13 C42 83.3(4) . . . 1_445 ?
C10 N2 C13 C14 144.4(3) . . . . ?
C11 N2 C13 C14 -41.9(5) . . . . ?
N2 C13 C14 C15 -62.8(4) . . . . ?
C42 C13 C14 C15 172.2(3) 1_445 . . . ?
C13 C14 C15 C16 129.0(5) . . . . ?
C13 C14 C15 C20 -52.8(5) . . . . ?
C20 C15 C16 C17 1.8(11) . . . . ?
C14 C15 C16 C17 -180.0(7) . . . . ?
C15 C16 C17 C18 -5.5(14) . . . . ?
C16 C17 C18 C19 5.8(13) . . . . ?
C17 C18 C19 C20 -2.9(12) . . . . ?
C16 C15 C20 C19 1.3(8) . . . . ?
C14 C15 C20 C19 -177.0(5) . . . . ?
C18 C19 C20 C15 -0.7(10) . . . . ?
Zn1 O3 C21 O4 150.2(4) . . . . ?
Zn1 O3 C21 C22 -33.0(7) . . . . ?
O4 C21 C22 N4 -34.5(5) . . . 1_655 ?
O3 C21 C22 N4 148.6(3) . . . 1_655 ?
O4 C21 C22 C23 87.5(4) . . . . ?
O3 C21 C22 C23 -89.4(4) . . . . ?
N4 C22 C23 C24 -63.1(4) 1_655 . . . ?
C21 C22 C23 C24 176.1(3) . . . . ?
C22 C23 C24 C29 -92.5(4) . . . . ?
C22 C23 C24 C25 90.4(4) . . . . ?
C29 C24 C25 C26 2.7(6) . . . . ?
C23 C24 C25 C26 180.0(4) . . . . ?
C24 C25 C26 C27 -1.3(7) . . . . ?
C25 C26 C27 C28 -0.4(7) . . . . ?
C26 C27 C28 C29 0.5(7) . . . . ?
C27 C28 C29 C24 1.1(7) . . . . ?
C25 C24 C29 C28 -2.7(6) . . . . ?
C23 C24 C29 C28 -180.0(4) . . . . ?
Zn1 O5 C30 O6 -18.5(6) . . . . ?
Zn1 O5 C30 C31 163.1(2) . . . . ?
C39 N3 C31 C32 143.9(3) . . . . ?
C41 N3 C31 C32 -41.6(5) . . . . ?
C39 N3 C31 C30 -90.2(4) . . . . ?
C41 N3 C31 C30 84.3(4) . . . . ?
O6 C30 C31 N3 -6.2(5) . . . . ?
O5 C30 C31 N3 172.2(3) . . . . ?
O6 C30 C31 C32 119.2(4) . . . . ?
O5 C30 C31 C32 -62.4(4) . . . . ?
N3 C31 C32 C33 -63.8(4) . . . . ?
C30 C31 C32 C33 171.0(3) . . . . ?
C31 C32 C33 C38 127.7(5) . . . . ?
C31 C32 C33 C34 -51.3(5) . . . . ?
C38 C33 C34 C35 0.7(7) . . . . ?
C32 C33 C34 C35 179.7(4) . . . . ?
C33 C34 C35 C36 0.1(8) . . . . ?
C34 C35 C36 C37 -0.1(10) . . . . ?
C35 C36 C37 C38 -0.6(12) . . . . ?
C34 C33 C38 C37 -1.4(9) . . . . ?
C32 C33 C38 C37 179.5(6) . . . . ?
C36 C37 C38 C33 1.5(12) . . . . ?
C41 N3 C39 N4 1.2(4) . . . . ?
C31 N3 C39 N4 176.6(3) . . . . ?
C40 N4 C39 N3 -1.5(3) . . . . ?
C22 N4 C39 N3 -176.8(3) 1_455 . . . ?
C39 N4 C40 C41 1.2(4) . . . . ?
C22 N4 C40 C41 176.4(3) 1_455 . . . ?
N4 C40 C41 N3 -0.4(4) . . . . ?
C39 N3 C41 C40 -0.5(4) . . . . ?
C31 N3 C41 C40 -175.5(3) . . . . ?
Zn1 O7 C42 O8 -19.3(6) . . . . ?
Zn1 O7 C42 C13 163.7(2) . . . 1_665 ?
O9 C43 N5 C45 -178.2(5) . . . . ?
O9 C43 N5 C44 1.2(8) . . . . ?
O10 C46 N6 C48 2.6(10) . . . . ?
O10 C46 N6 C47 -179.4(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11A O1 0.867(19) 2.08(3) 2.878(4) 153(4) .
O11 H11B O3 0.879(19) 2.14(4) 2.850(4) 138(4) .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.046
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1493050'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H22 Cu N4 O8'
_chemical_formula_sum            'C18 H22 Cu N4 O8'
_chemical_formula_weight         485.94
_chemical_absolute_configuration rmad

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab '

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

_cell_length_a                   13.7058(10)
_cell_length_b                   14.2753(10)
_cell_length_c                   10.3260(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2020.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7157
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      30.38

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1004
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6004
_exptl_absorpt_correction_T_max  0.6593
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;


_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16122
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3559
_reflns_number_gt                3239
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'

_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)+(0.0269P)²+0.5300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(10)
_refine_ls_number_reflns         3559
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_ref         0.0525
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_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 1.0000 0.0000 -0.05183(3) 0.02128(8) Uani 1 2 d S . .
O1 O 0.97173(9) 0.08801(11) 0.08794(16) 0.0369(4) Uani 1 1 d . . .
O2 O 0.81024(11) 0.09903(16) 0.06873(18) 0.0622(6) Uani 1 1 d . . .
O3 O 0.98369(9) 0.09695(9) -0.18623(14) 0.0283(3) Uani 1 1 d . . .
O4 O 1.14332(10) 0.09431(10) -0.14858(15) 0.0345(4) Uani 1 1 d . . .
N1 N 0.81624(10) 0.20025(10) 0.30861(17) 0.0218(3) Uani 1 1 d . . .
N2 N 0.68374(10) 0.27910(10) 0.33412(16) 0.0210(3) Uani 1 1 d . . .
C1 C 0.72018(13) 0.20044(12) 0.2871(2) 0.0223(4) Uani 1 1 d . . .
H1 H 0.6842 0.1523 0.2453 0.027 Uiso 1 1 calc R . .
C2 C 0.75845(14) 0.33082(13) 0.3866(2) 0.0298(5) Uani 1 1 d . . .
H2 H 0.7526 0.3906 0.4263 0.036 Uiso 1 1 calc R . .
C3 C 0.84128(14) 0.28179(13) 0.3717(2) 0.0275(4) Uani 1 1 d . . .
H3 H 0.9047 0.2998 0.3993 0.033 Uiso 1 1 calc R . .
C4 C 0.88431(13) 0.12431(13) 0.2749(2) 0.0263(4) Uani 1 1 d . . .
H4 H 0.9514 0.1432 0.3028 0.032 Uiso 1 1 calc R . .
C5 C 0.88637(14) 0.10387(14) 0.1291(2) 0.0281(5) Uani 1 1 d . . .
C6 C 0.85636(16) 0.03585(14) 0.3468(2) 0.0352(5) Uani 1 1 d . . .
H6A H 0.8600 0.0471 0.4403 0.053 Uiso 1 1 calc R . .
H6B H 0.9013 -0.0147 0.3231 0.053 Uiso 1 1 calc R . .
H6C H 0.7896 0.0179 0.3234 0.053 Uiso 1 1 calc R . .
C7 C 0.58160(12) 0.30835(11) 0.31965(19) 0.0224(4) Uani 1 1 d . . .
H7 H 0.5416 0.2517 0.2989 0.027 Uiso 1 1 calc R . .
C8 C 0.54271(16) 0.35119(15) 0.4444(2) 0.0345(5) Uani 1 1 d . . .
H8A H 0.5643 0.3135 0.5183 0.052 Uiso 1 1 calc R . .
H8B H 0.4712 0.3524 0.4417 0.052 Uiso 1 1 calc R . .
H8C H 0.5675 0.4152 0.4533 0.052 Uiso 1 1 calc R . .
C9 C 1.07187(14) 0.12267(12) -0.20830(19) 0.0233(4) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.0000 0.42750(3) 0.01883(8) Uani 1 2 d S . .
O5 O 0.60336(10) 0.00520(10) 0.55854(13) 0.0314(3) Uani 1 1 d . . .
O6 O 0.57302(13) 0.15697(10) 0.58088(19) 0.0533(5) Uani 1 1 d . . .
O7 O 0.59786(8) -0.00493(9) 0.28295(12) 0.0255(3) Uani 1 1 d . . .
O8 O 0.57939(11) -0.15435(9) 0.33700(14) 0.0316(3) Uani 1 1 d . . .
N3 N 0.69962(10) 0.17845(10) 0.77849(16) 0.0207(3) Uani 1 1 d . . .
N4 N 0.76990(11) 0.30577(10) 0.84125(17) 0.0213(3) Uani 1 1 d . . .
C10 C 0.78494(13) 0.22117(12) 0.79108(19) 0.0207(4) Uani 1 1 d . . .
H10 H 0.8466 0.1956 0.7681 0.025 Uiso 1 1 calc R . .
C11 C 0.67131(14) 0.31684(13) 0.8631(2) 0.0276(4) Uani 1 1 d . . .
H11 H 0.6402 0.3705 0.8986 0.033 Uiso 1 1 calc R . .
C12 C 0.62786(13) 0.23763(13) 0.8248(2) 0.0305(5) Uani 1 1 d . . .
H12 H 0.5600 0.2244 0.8288 0.037 Uiso 1 1 calc R . .
C13 C 0.68471(12) 0.08316(12) 0.72795(19) 0.0216(4) Uani 1 1 d . . .
H13 H 0.7492 0.0587 0.6977 0.026 Uiso 1 1 calc R . .
C14 C 0.61471(13) 0.08430(13) 0.6114(2) 0.0247(4) Uani 1 1 d . . .
C15 C 0.64813(15) 0.01950(12) 0.8357(2) 0.0306(5) Uani 1 1 d . . .
H15A H 0.6937 0.0218 0.9088 0.046 Uiso 1 1 calc R . .
H15B H 0.6436 -0.0449 0.8034 0.046 Uiso 1 1 calc R . .
H15C H 0.5836 0.0406 0.8642 0.046 Uiso 1 1 calc R . .
C16 C 0.60856(12) -0.09256(12) 0.26393(19) 0.0219(4) Uani 1 1 d . . .
C17 C 0.65632(13) -0.12093(12) 0.13546(19) 0.0232(4) Uani 1 1 d . . .
H17 H 0.6889 -0.0649 0.0965 0.028 Uiso 1 1 calc R . .
C18 C 0.57869(16) -0.15663(14) 0.0426(2) 0.0326(5) Uani 1 1 d . . .
H18A H 0.6084 -0.1694 -0.0419 0.049 Uiso 1 1 calc R . .
H18B H 0.5276 -0.1091 0.0328 0.049 Uiso 1 1 calc R . .
H18C H 0.5501 -0.2144 0.0770 0.049 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 O1 1.9523(15) . ?
Cu1 O1 1.9523(15) 2_755 ?
Cu1 O3 1.9727(13) 2_755 ?
Cu1 O3 1.9727(13) . ?
O1 C5 1.265(2) . ?
O2 C5 1.217(3) . ?
O3 C9 1.284(2) . ?
O4 C9 1.226(2) . ?
N1 C1 1.335(2) . ?
N1 C3 1.377(2) . ?
N1 C4 1.472(2) . ?
N2 C1 1.321(2) . ?
N2 C2 1.374(2) . ?
N2 C7 1.468(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.343(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C6 1.514(3) . ?
C4 C5 1.535(3) . ?
C4 H4 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.520(3) 4_455 ?
C7 C8 1.522(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C7 1.520(3) 4 ?
Cu2 O5 1.9605(13) . ?
Cu2 O5 1.9605(13) 2_655 ?
Cu2 O7 2.0080(12) 2_655 ?
Cu2 O7 2.0080(12) . ?
O5 C14 1.264(2) . ?
O6 C14 1.226(2) . ?
O7 C16 1.275(2) . ?
O8 C16 1.228(2) . ?
N3 C10 1.325(2) . ?
N3 C12 1.382(2) . ?
N3 C13 1.471(2) . ?
N4 C10 1.330(2) . ?
N4 C11 1.379(2) . ?
N4 C17 1.475(2) 3_656 ?
C10 H10 0.9500 . ?
C11 C12 1.338(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C15 1.521(3) . ?
C13 C14 1.539(3) . ?
C13 H13 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.534(3) . ?
C17 N4 1.475(2) 3_646 ?
C17 C18 1.520(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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 O1 84.66(10) . 2_755 ?
O1 Cu1 O3 173.75(6) . 2_755 ?
O1 Cu1 O3 92.65(7) 2_755 2_755 ?
O1 Cu1 O3 92.65(7) . . ?
O1 Cu1 O3 173.75(6) 2_755 . ?
O3 Cu1 O3 90.58(8) 2_755 . ?
C5 O1 Cu1 123.16(13) . . ?
C9 O3 Cu1 102.65(11) . . ?
C1 N1 C3 108.81(15) . . ?
C1 N1 C4 125.97(15) . . ?
C3 N1 C4 125.19(15) . . ?
C1 N2 C2 108.66(15) . . ?
C1 N2 C7 124.38(15) . . ?
C2 N2 C7 126.72(15) . . ?
N2 C1 N1 108.27(16) . . ?
N2 C1 H1 125.9 . . ?
N1 C1 H1 125.9 . . ?
C3 C2 N2 107.75(17) . . ?
C3 C2 H2 126.1 . . ?
N2 C2 H2 126.1 . . ?
C2 C3 N1 106.51(16) . . ?
C2 C3 H3 126.7 . . ?
N1 C3 H3 126.7 . . ?
N1 C4 C6 109.77(16) . . ?
N1 C4 C5 112.56(16) . . ?
C6 C4 C5 109.08(16) . . ?
N1 C4 H4 108.4 . . ?
C6 C4 H4 108.4 . . ?
C5 C4 H4 108.4 . . ?
O2 C5 O1 127.6(2) . . ?
O2 C5 C4 119.83(19) . . ?
O1 C5 C4 112.37(17) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C9 110.17(15) . 4_455 ?
N2 C7 C8 111.22(16) . . ?
C9 C7 C8 110.43(14) 4_455 . ?
N2 C7 H7 108.3 . . ?
C9 C7 H7 108.3 4_455 . ?
C8 C7 H7 108.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 O3 124.63(18) . . ?
O4 C9 C7 121.64(17) . 4 ?
O3 C9 C7 113.72(16) . 4 ?
O5 Cu2 O5 92.71(8) . 2_655 ?
O5 Cu2 O7 173.95(6) . 2_655 ?
O5 Cu2 O7 91.82(5) 2_655 2_655 ?
O5 Cu2 O7 91.82(5) . . ?
O5 Cu2 O7 173.95(6) 2_655 . ?
O7 Cu2 O7 83.96(7) 2_655 . ?
C14 O5 Cu2 114.90(12) . . ?
C16 O7 Cu2 103.05(12) . . ?
C10 N3 C12 108.23(15) . . ?
C10 N3 C13 125.65(14) . . ?
C12 N3 C13 126.10(14) . . ?
C10 N4 C11 108.64(15) . . ?
C10 N4 C17 126.97(15) . 3_656 ?
C11 N4 C17 124.32(15) . 3_656 ?
N3 C10 N4 108.62(16) . . ?
N3 C10 H10 125.7 . . ?
N4 C10 H10 125.7 . . ?
C12 C11 N4 106.92(17) . . ?
C12 C11 H11 126.5 . . ?
N4 C11 H11 126.5 . . ?
C11 C12 N3 107.59(16) . . ?
C11 C12 H12 126.2 . . ?
N3 C12 H12 126.2 . . ?
N3 C13 C15 109.80(16) . . ?
N3 C13 C14 110.74(14) . . ?
C15 C13 C14 111.86(15) . . ?
N3 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
O6 C14 O5 125.98(19) . . ?
O6 C14 C13 120.06(18) . . ?
O5 C14 C13 113.90(16) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O8 C16 O7 124.95(18) . . ?
O8 C16 C17 118.75(16) . . ?
O7 C16 C17 116.20(16) . . ?
N4 C17 C18 110.17(15) 3_646 . ?
N4 C17 C16 109.81(15) 3_646 . ?
C18 C17 C16 109.60(16) . . ?
N4 C17 H17 109.1 3_646 . ?
C18 C17 H17 109.1 . . ?
C16 C17 H17 109.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
O1 Cu1 O1 C5 -96.99(19) 2_755 . . . ?
O3 Cu1 O1 C5 88.67(18) . . . . ?
O1 Cu1 O3 C9 97.31(12) . . . . ?
O3 Cu1 O3 C9 -88.05(12) 2_755 . . . ?
C2 N2 C1 N1 0.2(2) . . . . ?
C7 N2 C1 N1 174.82(17) . . . . ?
C3 N1 C1 N2 0.1(2) . . . . ?
C4 N1 C1 N2 178.12(18) . . . . ?
C1 N2 C2 C3 -0.5(2) . . . . ?
C7 N2 C2 C3 -174.92(18) . . . . ?
N2 C2 C3 N1 0.5(2) . . . . ?
C1 N1 C3 C2 -0.4(2) . . . . ?
C4 N1 C3 C2 -178.45(19) . . . . ?
C1 N1 C4 C6 -61.4(3) . . . . ?
C3 N1 C4 C6 116.3(2) . . . . ?
C1 N1 C4 C5 60.4(3) . . . . ?
C3 N1 C4 C5 -121.9(2) . . . . ?
Cu1 O1 C5 O2 -29.2(3) . . . . ?
Cu1 O1 C5 C4 146.22(14) . . . . ?
N1 C4 C5 O2 -44.5(3) . . . . ?
C6 C4 C5 O2 77.6(3) . . . . ?
N1 C4 C5 O1 139.70(17) . . . . ?
C6 C4 C5 O1 -98.2(2) . . . . ?
C1 N2 C7 C9 -98.3(2) . . . 4_455 ?
C2 N2 C7 C9 75.3(2) . . . 4_455 ?
C1 N2 C7 C8 138.95(19) . . . . ?
C2 N2 C7 C8 -47.5(3) . . . . ?
Cu1 O3 C9 O4 -4.4(2) . . . . ?
Cu1 O3 C9 C7 174.30(12) . . . 4 ?
O5 Cu2 O5 C14 -77.54(13) 2_655 . . . ?
O7 Cu2 O5 C14 106.47(14) . . . . ?
O5 Cu2 O7 C16 93.13(11) . . . . ?
O7 Cu2 O7 C16 -91.21(11) 2_655 . . . ?
C12 N3 C10 N4 -1.2(2) . . . . ?
C13 N3 C10 N4 -179.27(17) . . . . ?
C11 N4 C10 N3 0.9(2) . . . . ?
C17 N4 C10 N3 -176.17(17) 3_656 . . . ?
C10 N4 C11 C12 -0.2(2) . . . . ?
C17 N4 C11 C12 176.95(18) 3_656 . . . ?
N4 C11 C12 N3 -0.5(2) . . . . ?
C10 N3 C12 C11 1.1(2) . . . . ?
C13 N3 C12 C11 179.15(18) . . . . ?
C10 N3 C13 C15 112.8(2) . . . . ?
C12 N3 C13 C15 -64.9(2) . . . . ?
C10 N3 C13 C14 -123.15(19) . . . . ?
C12 N3 C13 C14 59.1(2) . . . . ?
Cu2 O5 C14 O6 -6.1(3) . . . . ?
Cu2 O5 C14 C13 171.04(11) . . . . ?
N3 C13 C14 O6 -6.7(3) . . . . ?
C15 C13 C14 O6 116.1(2) . . . . ?
N3 C13 C14 O5 175.99(15) . . . . ?
C15 C13 C14 O5 -61.2(2) . . . . ?
Cu2 O7 C16 O8 -12.8(2) . . . . ?
Cu2 O7 C16 C17 163.39(12) . . . . ?
O8 C16 C17 N4 -48.2(2) . . . 3_646 ?
O7 C16 C17 N4 135.33(15) . . . 3_646 ?
O8 C16 C17 C18 72.9(2) . . . . ?
O7 C16 C17 C18 -103.52(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.045
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1493051'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C126 H114 Cu3 N12 O24'
_chemical_formula_sum            'C126 H114 Cu3 N12 O24'
_chemical_formula_weight         2370.91
_chemical_absolute_configuration rmad


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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'

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

_cell_length_a                   14.8008(3)
_cell_length_b                   26.4440(5)
_cell_length_c                   33.4891(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13107.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9011
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4932
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7700
_exptl_absorpt_correction_T_max  0.8520
_exptl_absorpt_process_details   
; 
program SADABS, Bruker (2001). 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; 
 Bruker-Nonius X8kappa APEX II CCD area detector 
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            58137
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.25
_reflns_number_total             11757
_reflns_number_gt                10559
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'

_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., SQUEEZE
;

_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)+(0.0640P)²+18.2226P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.055(11)
_refine_ls_number_reflns         11757
_refine_ls_number_parameters     763
_refine_ls_number_restraints     824
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.43457(2) 0.193930(12) 0.499701(13) 0.03606(10) Uani 1 1 d U . .
Cu2 Cu 0.01363(3) 0.0000 0.5000 0.03739(13) Uani 1 2 d SU . .
O1 O 0.3910(2) 0.23722(11) 0.54226(9) 0.0594(7) Uani 1 1 d DU . .
O3 O 0.41826(15) 0.49856(12) 0.54063(7) 0.0516(5) Uani 1 1 d U . .
O4 O 0.4339(2) 0.41541(11) 0.53160(9) 0.0587(7) Uani 1 1 d U . .
O5 O 0.48113(17) 0.14709(9) 0.45899(7) 0.0441(6) Uani 1 1 d U . .
O6 O 0.34827(18) 0.11043(9) 0.47124(8) 0.0496(6) Uani 1 1 d U . .
O7 O 0.10704(15) 0.00080(13) 0.45901(8) 0.0553(6) Uani 1 1 d U . .
O8 O 0.07818(18) -0.08044(11) 0.44623(9) 0.0583(7) Uani 1 1 d U . .
O9 O 0.3915(2) 0.24021(11) 0.45865(9) 0.0580(7) Uani 1 1 d U . .
O10 O 0.5289(2) 0.27040(13) 0.45211(11) 0.0800(10) Uani 1 1 d U . .
O11 O -0.01843(17) 0.35424(10) 0.46099(8) 0.0477(6) Uani 1 1 d U . .
O12 O 0.10471(17) 0.30756(10) 0.47193(8) 0.0470(6) Uani 1 1 d U . .
N1 N 0.26911(19) 0.31362(12) 0.58110(8) 0.0412(6) Uani 1 1 d U A .
N2 N 0.28117(19) 0.39462(12) 0.57426(9) 0.0433(7) Uani 1 1 d U A .
N3 N 0.39402(19) 0.02408(11) 0.43223(9) 0.0409(7) Uani 1 1 d U A .
N4 N 0.27546(18) -0.02102(11) 0.42115(8) 0.0370(6) Uani 1 1 d U A .
N5 N 0.34296(19) 0.33846(10) 0.42233(9) 0.0380(6) Uani 1 1 d U A .
N6 N 0.2142(2) 0.37480(11) 0.43334(9) 0.0411(7) Uani 1 1 d U A .
C1A C 0.3173(5) 0.2237(3) 0.5602(2) 0.0402(18) Uani 0.523(9) 1 d PDU A 1
O2A O 0.2815(4) 0.1826(2) 0.55499(18) 0.063(2) Uani 0.523(9) 1 d PDU A 1
C1B C 0.3144(7) 0.2416(5) 0.5506(3) 0.059(3) Uani 0.477(9) 1 d PDU A 2
O2B O 0.2565(5) 0.2200(3) 0.5305(2) 0.079(3) Uani 0.477(9) 1 d PDU A 2
C2 C 0.2879(3) 0.26087(15) 0.59291(12) 0.0493(9) Uani 1 1 d DU . .
H2 H 0.3384 0.2622 0.6127 0.059 Uiso 1 1 calc R A 1
C3 C 0.2084(3) 0.23676(15) 0.61401(13) 0.0571(10) Uani 1 1 d U A .
H3A H 0.1558 0.2378 0.5958 0.069 Uiso 1 1 calc R . .
H3B H 0.2229 0.2007 0.6188 0.069 Uiso 1 1 calc R . .
C4 C 0.1813(3) 0.25965(15) 0.65238(13) 0.0552(9) Uani 1 1 d U . .
C5 C 0.2280(4) 0.2489(2) 0.68790(17) 0.0891(17) Uani 1 1 d U A .
H5 H 0.2807 0.2284 0.6871 0.107 Uiso 1 1 calc R . .
C6 C 0.1981(5) 0.2680(3) 0.72378(17) 0.104(2) Uani 1 1 d U . .
H6 H 0.2305 0.2604 0.7475 0.125 Uiso 1 1 calc R A .
C7 C 0.1213(4) 0.2983(2) 0.72588(16) 0.0920(17) Uani 1 1 d U A .
H7 H 0.1014 0.3118 0.7506 0.110 Uiso 1 1 calc R . .
C8 C 0.0770(4) 0.3077(2) 0.69250(14) 0.0775(13) Uani 1 1 d U . .
H8 H 0.0229 0.3270 0.6937 0.093 Uiso 1 1 calc R A .
C9 C 0.1072(3) 0.29032(17) 0.65552(13) 0.0612(10) Uani 1 1 d U A .
H9 H 0.0756 0.3000 0.6320 0.073 Uiso 1 1 calc R . .
C10 C 0.3183(2) 0.35423(13) 0.59081(10) 0.0405(8) Uani 1 1 d U . .
H10 H 0.3711 0.3541 0.6069 0.049 Uiso 1 1 calc R A .
C11 C 0.2072(3) 0.37960(18) 0.55308(10) 0.0511(10) Uani 1 1 d U . .
H11 H 0.1688 0.4010 0.5378 0.061 Uiso 1 1 calc R A .
C12 C 0.1980(2) 0.33050(17) 0.55745(11) 0.0527(9) Uani 1 1 d U A .
H12 H 0.1513 0.3102 0.5464 0.063 Uiso 1 1 calc R . .
C13 C 0.3965(2) 0.45247(14) 0.54636(10) 0.0421(8) Uani 1 1 d U A .
C14 C 0.3188(2) 0.44626(14) 0.57572(11) 0.0449(8) Uani 1 1 d U . .
H14 H 0.2699 0.4704 0.5680 0.054 Uiso 1 1 calc R A .
C15 C 0.3514(3) 0.46031(15) 0.61865(11) 0.0533(9) Uani 1 1 d U A .
H15A H 0.3995 0.4365 0.6268 0.064 Uiso 1 1 calc R . .
H15B H 0.3777 0.4947 0.6182 0.064 Uiso 1 1 calc R . .
C16 C 0.2766(3) 0.45881(15) 0.64910(11) 0.0576(10) Uani 1 1 d U . .
C17 C 0.2657(6) 0.4192(2) 0.67485(15) 0.0973(19) Uani 1 1 d U A .
H17 H 0.3054 0.3910 0.6738 0.117 Uiso 1 1 calc R . .
C18 C 0.1955(7) 0.4205(3) 0.70284(17) 0.118(3) Uani 1 1 d U . .
H18 H 0.1917 0.3944 0.7223 0.142 Uiso 1 1 calc R A .
C19 C 0.1314(5) 0.4587(3) 0.70317(15) 0.103(2) Uani 1 1 d U A .
H19 H 0.0813 0.4580 0.7209 0.124 Uiso 1 1 calc R . .
C20 C 0.1433(3) 0.4956(3) 0.67791(13) 0.0824(13) Uani 1 1 d U . .
H20 H 0.1016 0.5229 0.6782 0.099 Uiso 1 1 calc R A .
C21 C 0.2127(3) 0.4971(2) 0.65102(12) 0.0673(11) Uani 1 1 d U A .
H21 H 0.2172 0.5250 0.6332 0.081 Uiso 1 1 calc R . .
C22 C 0.4239(2) 0.11081(12) 0.45634(9) 0.0359(7) Uani 1 1 d U A .
C23 C 0.4601(2) 0.06533(14) 0.43212(11) 0.0444(8) Uani 1 1 d U . .
H23 H 0.5141 0.0525 0.4469 0.053 Uiso 1 1 calc R A .
C24 C 0.4930(3) 0.07927(17) 0.39052(13) 0.0596(10) Uani 1 1 d U A .
H24A H 0.5422 0.1044 0.3930 0.072 Uiso 1 1 calc R . .
H24B H 0.5186 0.0487 0.3777 0.072 Uiso 1 1 calc R . .
C25 C 0.4198(3) 0.10082(18) 0.36363(11) 0.0608(10) Uani 1 1 d U . .
C26 C 0.3854(4) 0.14914(19) 0.36817(13) 0.0690(12) Uani 1 1 d U A .
H26 H 0.4095 0.1702 0.3885 0.083 Uiso 1 1 calc R . .
C27 C 0.3184(4) 0.1675(2) 0.34461(15) 0.0838(14) Uani 1 1 d U . .
H27 H 0.2967 0.2010 0.3482 0.101 Uiso 1 1 calc R A .
C28 C 0.2814(5) 0.1361(3) 0.31477(18) 0.1022(19) Uani 1 1 d U A .
H28 H 0.2342 0.1479 0.2980 0.123 Uiso 1 1 calc R . .
C29 C 0.3154(5) 0.0883(3) 0.31066(16) 0.0957(18) Uani 1 1 d U . .
H29 H 0.2898 0.0666 0.2911 0.115 Uiso 1 1 calc R A .
C30 C 0.3852(4) 0.0704(2) 0.33375(14) 0.0783(14) Uani 1 1 d U A .
H30 H 0.4093 0.0377 0.3292 0.094 Uiso 1 1 calc R . .
C31 C 0.3119(2) 0.02457(14) 0.41628(11) 0.0405(8) Uani 1 1 d U . .
H31 H 0.2839 0.0526 0.4036 0.049 Uiso 1 1 calc R A .
C32 C 0.3344(2) -0.05119(14) 0.44192(11) 0.0426(8) Uani 1 1 d U . .
H32 H 0.3248 -0.0852 0.4499 0.051 Uiso 1 1 calc R A .
C33 C 0.4093(3) -0.02283(14) 0.44877(11) 0.0445(8) Uani 1 1 d U A .
H33 H 0.4624 -0.0334 0.4624 0.053 Uiso 1 1 calc R . .
C34 C 0.1183(2) -0.04061(15) 0.44063(11) 0.0450(8) Uani 1 1 d U A .
C35 C 0.1854(2) -0.03762(14) 0.40555(10) 0.0412(7) Uani 1 1 d U . .
H35 H 0.1633 -0.0105 0.3872 0.049 Uiso 1 1 calc R A .
C36 C 0.1955(3) -0.08489(15) 0.38121(11) 0.0481(8) Uani 1 1 d U A .
H36A H 0.2184 -0.1121 0.3988 0.058 Uiso 1 1 calc R . .
H36B H 0.1349 -0.0953 0.3717 0.058 Uiso 1 1 calc R . .
C37 C 0.2569(2) -0.08070(16) 0.34587(11) 0.0489(9) Uani 1 1 d U . .
C38 C 0.2332(3) -0.0502(2) 0.31345(13) 0.0683(12) Uani 1 1 d U A .
H38 H 0.1778 -0.0321 0.3142 0.082 Uiso 1 1 calc R . .
C39 C 0.2881(4) -0.0458(2) 0.28063(13) 0.0770(14) Uani 1 1 d U . .
H39 H 0.2713 -0.0241 0.2593 0.092 Uiso 1 1 calc R A .
C40 C 0.3668(3) -0.0726(3) 0.27866(15) 0.0845(16) Uani 1 1 d U A .
H40 H 0.4034 -0.0709 0.2554 0.101 Uiso 1 1 calc R . .
C41 C 0.3926(4) -0.1018(3) 0.31004(16) 0.0901(17) Uani 1 1 d U . .
H41 H 0.4484 -0.1195 0.3090 0.108 Uiso 1 1 calc R A .
C42 C 0.3387(3) -0.1059(2) 0.34344(14) 0.0711(13) Uani 1 1 d U A .
H42 H 0.3579 -0.1265 0.3651 0.085 Uiso 1 1 calc R . .
C43 C 0.4458(3) 0.26978(14) 0.44398(12) 0.0478(8) Uani 1 1 d U A .
C44 C 0.4103(2) 0.30111(13) 0.40846(10) 0.0414(7) Uani 1 1 d U . .
H44 H 0.3785 0.2773 0.3900 0.050 Uiso 1 1 calc R A .
C45 C 0.4843(2) 0.32679(15) 0.38478(12) 0.0510(9) Uani 1 1 d U A .
H45A H 0.5141 0.3522 0.4020 0.061 Uiso 1 1 calc R . .
H45B H 0.5302 0.3012 0.3773 0.061 Uiso 1 1 calc R . .
C46 C 0.4516(3) 0.35214(16) 0.34792(13) 0.0565(10) Uani 1 1 d U . .
C47 C 0.4433(4) 0.4057(2) 0.34729(17) 0.0841(15) Uani 1 1 d U A .
H47 H 0.4567 0.4252 0.3704 0.101 Uiso 1 1 calc R . .
C48 C 0.4156(5) 0.4288(2) 0.31274(18) 0.102(2) Uani 1 1 d U . .
H48 H 0.4100 0.4646 0.3122 0.122 Uiso 1 1 calc R A .
C49 C 0.3958(5) 0.4018(3) 0.27913(19) 0.110(2) Uani 1 1 d U A .
H49 H 0.3761 0.4188 0.2557 0.132 Uiso 1 1 calc R . .
C50 C 0.4046(5) 0.3481(3) 0.27907(18) 0.112(2) Uani 1 1 d U . .
H50 H 0.3909 0.3289 0.2558 0.135 Uiso 1 1 calc R A .
C51 C 0.4342(4) 0.3241(2) 0.31429(16) 0.0813(13) Uani 1 1 d U A .
H51 H 0.4421 0.2885 0.3148 0.098 Uiso 1 1 calc R . .
C52 C 0.2540(2) 0.33398(14) 0.41874(12) 0.0444(8) Uani 1 1 d U . .
H52 H 0.2236 0.3058 0.4074 0.053 Uiso 1 1 calc R A .
C53 C 0.2816(2) 0.40630(13) 0.44886(11) 0.0423(8) Uani 1 1 d U . .
H53 H 0.2726 0.4381 0.4615 0.051 Uiso 1 1 calc R A .
C54 C 0.3614(2) 0.38325(14) 0.44265(10) 0.0431(8) Uani 1 1 d U A .
H54 H 0.4192 0.3952 0.4506 0.052 Uiso 1 1 calc R . .
C55 C 0.0653(2) 0.34456(13) 0.45784(10) 0.0395(7) Uani 1 1 d U A .
C56 C 0.1179(2) 0.38528(14) 0.43541(11) 0.0426(8) Uani 1 1 d U . .
H56 H 0.1110 0.4173 0.4510 0.051 Uiso 1 1 calc R A .
C57 C 0.0777(3) 0.39549(15) 0.39352(12) 0.0531(9) Uani 1 1 d U A .
H57A H 0.0124 0.4027 0.3965 0.064 Uiso 1 1 calc R . .
H57B H 0.1065 0.4262 0.3824 0.064 Uiso 1 1 calc R . .
C58 C 0.0889(3) 0.35326(18) 0.36412(13) 0.0609(10) Uani 1 1 d U . .
C59 C 0.0375(4) 0.3090(2) 0.36714(15) 0.0799(14) Uani 1 1 d U A .
H59 H -0.0019 0.3044 0.3892 0.096 Uiso 1 1 calc R . .
C60 C 0.0436(7) 0.2729(3) 0.3390(2) 0.129(3) Uani 1 1 d U . .
H60 H 0.0037 0.2447 0.3399 0.154 Uiso 1 1 calc R A .
C61 C 0.1071(7) 0.2762(4) 0.3087(3) 0.144(3) Uani 1 1 d U A .
H61 H 0.1161 0.2487 0.2909 0.173 Uiso 1 1 calc R . .
C62 C 0.1562(6) 0.3191(3) 0.3048(2) 0.120(2) Uani 1 1 d U . .
H62 H 0.1949 0.3229 0.2824 0.144 Uiso 1 1 calc R A .
C63 C 0.1516(4) 0.3578(2) 0.33269(16) 0.0852(15) Uani 1 1 d U A .
H63 H 0.1897 0.3865 0.3307 0.102 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 O1 1.938(3) . ?
Cu1 O9 1.948(3) . ?
Cu1 O11 1.960(3) 6_556 ?
Cu1 O5 1.967(3) . ?
Cu2 O7 1.948(2) 2_556 ?
Cu2 O7 1.948(2) . ?
Cu2 O3 1.961(2) 5_445 ?
Cu2 O3 1.961(2) 6_456 ?
O1 C1B 1.174(10) . ?
O1 C1A 1.296(8) . ?
O3 C13 1.275(5) . ?
O3 Cu2 1.961(2) 5 ?
O4 C13 1.230(4) . ?
O5 C22 1.283(4) . ?
O6 C22 1.226(4) . ?
O7 C34 1.267(5) . ?
O8 C34 1.224(4) . ?
O9 C43 1.224(5) . ?
O10 C43 1.259(5) . ?
O11 C55 1.270(5) . ?
O11 Cu1 1.960(3) 6_456 ?
O12 C55 1.233(4) . ?
N1 C10 1.338(5) . ?
N1 C12 1.390(5) . ?
N1 C2 1.476(5) . ?
N2 C10 1.323(5) . ?
N2 C11 1.364(5) . ?
N2 C14 1.475(5) . ?
N3 C31 1.328(5) . ?
N3 C33 1.377(4) . ?
N3 C23 1.465(4) . ?
N4 C31 1.330(4) . ?
N4 C32 1.372(4) . ?
N4 C35 1.497(4) . ?
N5 C52 1.327(5) . ?
N5 C54 1.393(4) . ?
N5 C44 1.478(4) . ?
N6 C52 1.324(5) . ?
N6 C53 1.399(4) . ?
N6 C56 1.453(5) . ?
C1A O2A 1.221(9) . ?
C1A C2 1.535(8) . ?
C1B O2B 1.229(11) . ?
C1B C2 1.557(10) . ?
C2 C3 1.514(6) . ?
C2 H2 1.0000 . ?
C3 C4 1.476(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.369(6) . ?
C4 C5 1.405(7) . ?
C5 C6 1.376(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.320(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.314(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.521(5) . ?
C14 C15 1.561(5) . ?
C14 H14 1.0000 . ?
C15 C16 1.505(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.367(6) . ?
C16 C21 1.388(7) . ?
C17 C18 1.400(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.305(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.366(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.546(5) . ?
C23 C24 1.521(6) . ?
C23 H23 1.0000 . ?
C24 C25 1.521(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.381(6) . ?
C25 C26 1.384(7) . ?
C26 C27 1.357(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.409(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.367(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.358(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.540(5) . ?
C35 C36 1.500(5) . ?
C35 H35 1.0000 . ?
C36 C37 1.496(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.385(6) . ?
C37 C38 1.397(6) . ?
C38 C39 1.371(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.365(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.358(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.379(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.542(5) . ?
C44 C45 1.513(5) . ?
C44 H44 1.0000 . ?
C45 C46 1.486(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C51 1.373(7) . ?
C46 C47 1.423(7) . ?
C47 C48 1.370(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.364(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.426(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.409(8) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.346(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.526(5) . ?
C56 C57 1.548(5) . ?
C56 H56 1.0000 . ?
C57 C58 1.498(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.400(7) . ?
C58 C63 1.408(7) . ?
C59 C60 1.345(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.386(11) . ?
C60 H60 0.9500 . ?
C61 C62 1.354(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.385(9) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?

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 O9 92.25(12) . . ?
O1 Cu1 O11 90.46(13) . 6_556 ?
O9 Cu1 O11 177.19(13) . 6_556 ?
O1 Cu1 O5 176.55(13) . . ?
O9 Cu1 O5 91.20(13) . . ?
O11 Cu1 O5 86.10(9) 6_556 . ?
O7 Cu2 O7 89.60(15) 2_556 . ?
O7 Cu2 O3 91.24(10) 2_556 5_445 ?
O7 Cu2 O3 179.03(12) . 5_445 ?
O7 Cu2 O3 179.03(12) 2_556 6_456 ?
O7 Cu2 O3 91.24(10) . 6_456 ?
O3 Cu2 O3 87.93(14) 5_445 6_456 ?
C1B O1 Cu1 123.6(5) . . ?
C1A O1 Cu1 117.2(4) . . ?
C13 O3 Cu2 107.8(2) . 5 ?
C22 O5 Cu1 106.7(2) . . ?
C34 O7 Cu2 115.2(2) . . ?
C43 O9 Cu1 118.0(3) . . ?
C55 O11 Cu1 105.7(2) . 6_456 ?
C10 N1 C12 107.0(3) . . ?
C10 N1 C2 126.2(3) . . ?
C12 N1 C2 126.8(3) . . ?
C10 N2 C11 108.5(3) . . ?
C10 N2 C14 125.2(3) . . ?
C11 N2 C14 126.1(3) . . ?
C31 N3 C33 108.7(3) . . ?
C31 N3 C23 127.1(3) . . ?
C33 N3 C23 124.2(3) . . ?
C31 N4 C32 109.3(3) . . ?
C31 N4 C35 125.7(3) . . ?
C32 N4 C35 124.9(3) . . ?
C52 N5 C54 108.3(3) . . ?
C52 N5 C44 125.5(3) . . ?
C54 N5 C44 126.1(3) . . ?
C52 N6 C53 107.8(3) . . ?
C52 N6 C56 127.6(3) . . ?
C53 N6 C56 124.6(3) . . ?
O2A C1A O1 123.0(7) . . ?
O2A C1A C2 123.3(6) . . ?
O1 C1A C2 113.1(6) . . ?
O1 C1B O2B 119.9(9) . . ?
O1 C1B C2 119.4(8) . . ?
O2B C1B C2 118.4(9) . . ?
N1 C2 C3 112.1(3) . . ?
N1 C2 C1A 117.9(4) . . ?
C3 C2 C1A 106.5(4) . . ?
N1 C2 C1B 96.5(6) . . ?
C3 C2 C1B 118.9(5) . . ?
N1 C2 H2 106.6 . . ?
C3 C2 H2 106.6 . . ?
C1A C2 H2 106.6 . . ?
C1B C2 H2 115.4 . . ?
C4 C3 C2 116.4(3) . . ?
C4 C3 H3A 108.2 . . ?
C2 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C2 C3 H3B 108.2 . . ?
H3A C3 H3B 107.3 . . ?
C9 C4 C5 116.7(4) . . ?
C9 C4 C3 121.8(4) . . ?
C5 C4 C3 121.4(4) . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 121.1(5) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 118.1(5) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C7 C8 C9 122.1(5) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 121.4(4) . . ?
C4 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
N2 C10 N1 108.7(3) . . ?
N2 C10 H10 125.7 . . ?
N1 C10 H10 125.7 . . ?
C12 C11 N2 108.2(4) . . ?
C12 C11 H11 125.9 . . ?
N2 C11 H11 125.9 . . ?
C11 C12 N1 107.6(3) . . ?
C11 C12 H12 126.2 . . ?
N1 C12 H12 126.2 . . ?
O4 C13 O3 125.9(3) . . ?
O4 C13 C14 121.0(3) . . ?
O3 C13 C14 113.0(3) . . ?
N2 C14 C13 111.3(3) . . ?
N2 C14 C15 111.6(3) . . ?
C13 C14 C15 109.7(3) . . ?
N2 C14 H14 108.1 . . ?
C13 C14 H14 108.1 . . ?
C15 C14 H14 108.1 . . ?
C16 C15 C14 113.0(3) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C21 116.7(5) . . ?
C17 C16 C15 122.3(5) . . ?
C21 C16 C15 120.9(4) . . ?
C16 C17 C18 119.4(6) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 122.2(6) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C20 C19 C18 116.6(6) . . ?
C20 C19 H19 121.7 . . ?
C18 C19 H19 121.7 . . ?
C19 C20 C21 123.4(7) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C20 C21 C16 121.5(5) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
O6 C22 O5 125.5(3) . . ?
O6 C22 C23 121.6(3) . . ?
O5 C22 C23 112.9(3) . . ?
N3 C23 C24 113.4(3) . . ?
N3 C23 C22 110.3(3) . . ?
C24 C23 C22 113.8(3) . . ?
N3 C23 H23 106.3 . . ?
C24 C23 H23 106.3 . . ?
C22 C23 H23 106.3 . . ?
C25 C24 C23 113.9(3) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C30 C25 C26 118.7(5) . . ?
C30 C25 C24 118.4(5) . . ?
C26 C25 C24 122.9(4) . . ?
C27 C26 C25 122.4(5) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C26 C27 C28 119.0(6) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 118.2(6) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C28 C29 C30 122.6(6) . . ?
C28 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
C29 C30 C25 119.1(6) . . ?
C29 C30 H30 120.5 . . ?
C25 C30 H30 120.5 . . ?
N3 C31 N4 108.2(3) . . ?
N3 C31 H31 125.9 . . ?
N4 C31 H31 125.9 . . ?
C33 C32 N4 106.5(3) . . ?
C33 C32 H32 126.7 . . ?
N4 C32 H32 126.7 . . ?
C32 C33 N3 107.2(3) . . ?
C32 C33 H33 126.4 . . ?
N3 C33 H33 126.4 . . ?
O8 C34 O7 127.3(3) . . ?
O8 C34 C35 118.3(3) . . ?
O7 C34 C35 114.3(3) . . ?
C36 C35 N4 110.2(3) . . ?
C36 C35 C34 115.9(3) . . ?
N4 C35 C34 108.8(3) . . ?
C36 C35 H35 107.2 . . ?
N4 C35 H35 107.2 . . ?
C34 C35 H35 107.2 . . ?
C37 C36 C35 115.4(3) . . ?
C37 C36 H36A 108.4 . . ?
C35 C36 H36A 108.4 . . ?
C37 C36 H36B 108.4 . . ?
C35 C36 H36B 108.4 . . ?
H36A C36 H36B 107.5 . . ?
C42 C37 C38 116.8(4) . . ?
C42 C37 C36 122.8(4) . . ?
C38 C37 C36 120.4(4) . . ?
C39 C38 C37 121.6(5) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 119.9(5) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.7(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 121.0(5) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
O9 C43 O10 124.2(4) . . ?
O9 C43 C44 115.4(3) . . ?
O10 C43 C44 119.5(3) . . ?
N5 C44 C45 110.7(3) . . ?
N5 C44 C43 110.3(3) . . ?
C45 C44 C43 113.5(3) . . ?
N5 C44 H44 107.4 . . ?
C45 C44 H44 107.4 . . ?
C43 C44 H44 107.4 . . ?
C46 C45 C44 113.7(3) . . ?
C46 C45 H45A 108.8 . . ?
C44 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C44 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C51 C46 C47 120.6(5) . . ?
C51 C46 C45 119.9(4) . . ?
C47 C46 C45 119.3(4) . . ?
C48 C47 C46 118.8(6) . . ?
C48 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
C49 C48 C47 121.9(6) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C48 C49 C50 120.2(5) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C51 C50 C49 118.4(6) . . ?
C51 C50 H50 120.8 . . ?
C49 C50 H50 120.8 . . ?
C46 C51 C50 120.1(6) . . ?
C46 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
N6 C52 N5 109.6(3) . . ?
N6 C52 H52 125.2 . . ?
N5 C52 H52 125.2 . . ?
C54 C53 N6 107.4(3) . . ?
C54 C53 H53 126.3 . . ?
N6 C53 H53 126.3 . . ?
C53 C54 N5 106.8(3) . . ?
C53 C54 H54 126.6 . . ?
N5 C54 H54 126.6 . . ?
O12 C55 O11 126.1(3) . . ?
O12 C55 C56 120.5(3) . . ?
O11 C55 C56 113.3(3) . . ?
N6 C56 C55 112.9(3) . . ?
N6 C56 C57 111.5(3) . . ?
C55 C56 C57 111.9(3) . . ?
N6 C56 H56 106.7 . . ?
C55 C56 H56 106.7 . . ?
C57 C56 H56 106.7 . . ?
C58 C57 C56 115.0(3) . . ?
C58 C57 H57A 108.5 . . ?
C56 C57 H57A 108.5 . . ?
C58 C57 H57B 108.5 . . ?
C56 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
C59 C58 C63 118.8(5) . . ?
C59 C58 C57 121.1(4) . . ?
C63 C58 C57 120.1(4) . . ?
C60 C59 C58 120.5(5) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59 C60 C61 120.9(7) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C62 C61 C60 119.2(6) . . ?
C62 C61 H61 120.4 . . ?
C60 C61 H61 120.4 . . ?
C61 C62 C63 121.8(6) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 H62 119.1 . . ?
C62 C63 C58 118.3(6) . . ?
C62 C63 H63 120.8 . . ?
C58 C63 H63 120.8 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.054
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.360 0.000 0.000 24.1 19.4
2 1.000 0.136 0.250 500.5 145.5
3 0.640 0.000 0.500 24.0 19.9
4 0.000 -0.136 0.750 501.3 146.4
5 0.500 0.106 0.250 7.0 0.8
6 0.500 0.170 0.750 7.9 0.3
7 0.500 0.365 0.750 499.1 146.3
8 0.000 0.335 0.250 6.3 0.3
9 0.000 0.394 0.750 7.0 0.8
10 0.860 0.500 0.000 24.1 19.4
11 0.140 0.500 0.500 24.0 19.9
12 0.500 0.636 0.250 500.5 145.5
13 0.000 0.606 0.250 7.0 0.8
14 0.000 0.665 0.750 5.7 0.2
15 0.500 0.835 0.250 6.3 0.3
16 0.500 0.894 0.750 7.0 0.8
_platon_squeeze_details          
; 
;



###END








