# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

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

data_2zn
_database_code_depnum_ccdc_archive 'CCDC 1556420'
_audit_update_record             
;
2017-06-16 deposited with the CCDC.
2017-08-04 downloaded from the CCDC.
;
_audit_creation_date             2017-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            2Zn
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H33 N2 O9 Zn, H2 O'
_chemical_formula_sum            'C35 H36 N2 O10 Zn'
_chemical_formula_weight         710.03
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.2200 1.4330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x, -y, z'
'y, -x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1, z+3/4'

_cell_length_a                   25.876(4)
_cell_length_b                   25.876(4)
_cell_length_c                   16.283(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10902(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    47329
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.991
_cell_measurement_theta_min      1.478
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.865
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47329
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.994
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_min         1.478
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'Australian Synchrotron'
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                8782
_reflns_number_total             11753
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         11753
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1414P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1953
# start Validation Reply Form
_vrf_PLAT034_2zn                 
;
PROBLEM: No Flack Parameter Given. Z > Si, NonCentro ....     Please Do ! 
RESPONSE: TWIN and BASF refinement was performed.
;
# end Validation Reply Form
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.948(17)
 0.052(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 H2-H10A
 2.2 with sigma of 0.04
4.a Free rotating group:
 O10(H10A,H10B)
4.b Rotating group:
 O9(H9A,H9B)
4.c Ternary CH refined with riding coordinates:
 N2(H2)
4.d Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C2(H2A,H2B), C20(H20A,H20B), C1(H1A,H1B), C12(H12A,
 H12B), C28(H28A,H28B)
4.e Aromatic/amide H refined with riding coordinates:
 C26(H26), C7(H7), C9(H9), C10(H10), C6(H6), C25(H25), C23(H23), C14(H14),
 C22(H22), C15(H15), C31(H31), C17(H17), C30(H30), C18(H18), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.95053(3) 0.67345(3) 0.48200(3) 0.0900(3) Uani 1 1 d . . . . .
N1 N 0.63860(15) 0.70267(15) 0.2319(2) 0.0698(8) Uani 1 1 d . . . . .
C26 C 0.4520(2) 0.5975(2) 0.4809(3) 0.0799(12) Uani 1 1 d . . . . .
H26 H 0.4483 0.6123 0.4278 0.096 Uiso 1 1 calc R . . . .
O5 O 0.3818(2) 0.49694(18) 0.6990(3) 0.1009(13) Uani 1 1 d . . . . .
C5 C 0.73335(19) 0.71046(17) 0.2486(2) 0.0667(10) Uani 1 1 d . . . . .
O1 O 0.89575(15) 0.70451(17) 0.4158(2) 0.0862(10) Uani 1 1 d . . . . .
O3 O 0.6546(2) 0.5821(2) -0.1634(3) 0.1094(14) Uani 1 1 d . . . . .
C8 C 0.8205(2) 0.6845(2) 0.3409(3) 0.0718(11) Uani 1 1 d . . . . .
O2 O 0.87376(19) 0.62205(17) 0.4080(3) 0.1003(13) Uani 1 1 d . . . . .
N2 N 0.56856(17) 0.61532(17) 0.4227(2) 0.0731(9) Uani 1 1 d . . . . .
H2 H 0.5436 0.6063 0.3780 0.088 Uiso 1 1 calc DR . . . .
C7 C 0.8152(2) 0.7330(2) 0.3093(3) 0.0742(12) Uani 1 1 d . . . . .
H7 H 0.8413 0.7581 0.3187 0.089 Uiso 1 1 calc R . . . .
C9 C 0.7808(2) 0.6482(2) 0.3266(3) 0.0749(12) Uani 1 1 d . . . . .
H9 H 0.7836 0.6144 0.3489 0.090 Uiso 1 1 calc R . . . .
C10 C 0.73766(19) 0.66131(19) 0.2806(3) 0.0706(11) Uani 1 1 d . . . . .
H10 H 0.7112 0.6365 0.2711 0.085 Uiso 1 1 calc R . . . .
C6 C 0.7712(2) 0.74602(19) 0.2630(2) 0.0725(11) Uani 1 1 d . . . . .
H6 H 0.7678 0.7800 0.2414 0.087 Uiso 1 1 calc R . . . .
C3 C 0.60774(19) 0.65269(18) 0.3879(3) 0.0666(10) Uani 1 1 d . . . . .
H3A H 0.6339 0.6603 0.4306 0.080 Uiso 1 1 calc R . . . .
H3B H 0.6258 0.6359 0.3413 0.080 Uiso 1 1 calc R . . . .
O6 O 0.3366(2) 0.5046(2) 0.5870(3) 0.1114(15) Uani 1 1 d . . . . .
C21 C 0.4967(2) 0.6054(2) 0.5254(3) 0.0752(12) Uani 1 1 d . . . . .
C24 C 0.4181(2) 0.5461(2) 0.5915(3) 0.0797(13) Uani 1 1 d . . . . .
C25 C 0.4123(2) 0.5679(2) 0.5141(3) 0.0806(13) Uani 1 1 d . . . . .
H25 H 0.3814 0.5625 0.4839 0.097 Uiso 1 1 calc R . . . .
C4 C 0.6864(2) 0.7246(2) 0.1973(3) 0.0748(12) Uani 1 1 d . . . . .
H4A H 0.6832 0.7627 0.1947 0.090 Uiso 1 1 calc R . . . .
H4B H 0.6912 0.7116 0.1407 0.090 Uiso 1 1 calc R . . . .
C2 C 0.5845(2) 0.7028(2) 0.3587(3) 0.0737(11) Uani 1 1 d . . . . .
H2A H 0.5750 0.7244 0.4065 0.088 Uiso 1 1 calc R . . . .
H2B H 0.5527 0.6957 0.3269 0.088 Uiso 1 1 calc R . . . .
C23 C 0.4631(3) 0.5545(3) 0.6359(3) 0.0911(16) Uani 1 1 d . . . . .
H23 H 0.4666 0.5401 0.6893 0.109 Uiso 1 1 calc R . . . .
C13 C 0.6096(2) 0.6653(2) 0.1005(3) 0.0779(12) Uani 1 1 d . . . . .
C11 C 0.8655(2) 0.6685(3) 0.3918(3) 0.0864(15) Uani 1 1 d . . . . .
C14 C 0.6158(2) 0.6825(2) 0.0209(3) 0.0766(12) Uani 1 1 d . . . . .
H14 H 0.6117 0.7182 0.0094 0.092 Uiso 1 1 calc R . . . .
C20 C 0.5390(2) 0.6403(2) 0.4908(3) 0.0778(12) Uani 1 1 d . . . . .
H20A H 0.5231 0.6726 0.4703 0.093 Uiso 1 1 calc R . . . .
H20B H 0.5632 0.6495 0.5355 0.093 Uiso 1 1 calc R . . . .
C1 C 0.6233(2) 0.7319(2) 0.3047(3) 0.0754(12) Uani 1 1 d . . . . .
H1A H 0.6079 0.7651 0.2873 0.090 Uiso 1 1 calc R . . . .
H1B H 0.6545 0.7398 0.3376 0.090 Uiso 1 1 calc R . . . .
C22 C 0.5028(2) 0.5837(3) 0.6028(3) 0.0899(16) Uani 1 1 d . . . . .
H22 H 0.5339 0.5888 0.6327 0.108 Uiso 1 1 calc R . . . .
C27 C 0.3754(3) 0.5143(3) 0.6279(4) 0.0907(16) Uani 1 1 d . . . . .
C15 C 0.6275(2) 0.6495(2) -0.0417(3) 0.0782(13) Uani 1 1 d . . . . .
H15 H 0.6316 0.6626 -0.0958 0.094 Uiso 1 1 calc R . . . .
C16 C 0.6336(2) 0.5967(2) -0.0272(3) 0.0853(15) Uani 1 1 d . . . . .
C12 C 0.5975(2) 0.7014(2) 0.1698(3) 0.0831(13) Uani 1 1 d . . . . .
H12A H 0.5924 0.7366 0.1477 0.100 Uiso 1 1 calc R . . . .
H12B H 0.5648 0.6904 0.1962 0.100 Uiso 1 1 calc R . . . .
C31 C 0.6262(3) 0.4848(3) 0.2636(5) 0.112(2) Uani 1 1 d . . . . .
H31 H 0.6079 0.4650 0.2240 0.134 Uiso 1 1 calc R . . . .
C19 C 0.6483(3) 0.5618(3) -0.0960(4) 0.104(2) Uani 1 1 d . . . . .
C29 C 0.6241(2) 0.5390(2) 0.3850(4) 0.0814(13) Uani 1 1 d . . . . .
C17 C 0.6262(3) 0.5786(2) 0.0529(3) 0.0931(17) Uani 1 1 d . . . . .
H17 H 0.6290 0.5426 0.0641 0.112 Uiso 1 1 calc R . . . .
O10 O 0.5063(2) 0.5969(3) 0.2882(3) 0.1206(17) Uani 1 1 d . . . . .
H10A H 0.4780 0.5824 0.3020 0.181 Uiso 1 1 d DG . . . .
H10B H 0.5163 0.5844 0.2425 0.181 Uiso 1 1 d G . . . .
O4 O 0.6533(4) 0.5148(2) -0.0843(4) 0.162(3) Uani 1 1 d . . . . .
C30 C 0.5991(3) 0.5108(3) 0.3284(4) 0.0978(17) Uani 1 1 d . . . . .
H30 H 0.5626 0.5079 0.3314 0.117 Uiso 1 1 calc R . . . .
C18 C 0.6146(3) 0.6127(3) 0.1163(3) 0.0902(16) Uani 1 1 d . . . . .
H18 H 0.6101 0.6001 0.1706 0.108 Uiso 1 1 calc R . . . .
C33 C 0.7040(3) 0.5182(3) 0.3173(5) 0.0998(18) Uani 1 1 d . . . . .
H33 H 0.7404 0.5219 0.3147 0.120 Uiso 1 1 calc R . . . .
C34 C 0.6773(3) 0.5432(2) 0.3808(6) 0.0981(18) Uani 1 1 d . . . . .
H34 H 0.6956 0.5629 0.4206 0.118 Uiso 1 1 calc R . . . .
C32 C 0.6802(3) 0.4893(3) 0.2599(5) 0.0996(17) Uani 1 1 d . . . . .
C28 C 0.5945(2) 0.5664(2) 0.4504(3) 0.0830(13) Uani 1 1 d . . . . .
H28A H 0.6183 0.5748 0.4960 0.100 Uiso 1 1 calc R . . . .
H28B H 0.5678 0.5427 0.4721 0.100 Uiso 1 1 calc R . . . .
C35 C 0.7083(4) 0.4633(3) 0.1904(7) 0.125(3) Uani 1 1 d . . . . .
O8 O 0.6846(4) 0.4369(5) 0.1420(6) 0.193(4) Uani 1 1 d . . . . .
O7 O 0.7561(3) 0.4668(3) 0.1907(6) 0.157(3) Uani 1 1 d . . . . .
O9 O 0.9933(2) 0.7342(3) 0.5079(5) 0.147(3) Uani 1 1 d . . . . .
H9A H 1.0191 0.7362 0.5495 0.220 Uiso 1 1 d GR . . . .
H9B H 0.9926 0.7668 0.4817 0.220 Uiso 1 1 d GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O5 1.942(4) 8_554 ?
Zn1 O1 1.954(4) . ?
Zn1 O3 1.962(5) 6_645 ?
Zn1 O9 1.967(6) . ?
N1 C4 1.473(6) . ?
N1 C1 1.460(6) . ?
N1 C12 1.468(7) . ?
C26 C21 1.380(8) . ?
C26 C25 1.390(7) . ?
O5 Zn1 1.942(4) 2_645 ?
O5 C27 1.253(8) . ?
C5 C10 1.379(7) . ?
C5 C6 1.364(7) . ?
C5 C4 1.519(7) . ?
O1 C11 1.277(8) . ?
O3 Zn1 1.962(5) 4_564 ?
O3 C19 1.227(9) . ?
C8 C7 1.364(8) . ?
C8 C9 1.410(8) . ?
C8 C11 1.489(8) . ?
O2 C11 1.250(8) . ?
N2 C3 1.511(6) . ?
N2 C20 1.494(6) . ?
N2 C28 1.502(7) . ?
C7 C6 1.406(8) . ?
C9 C10 1.386(8) . ?
C3 C2 1.507(7) . ?
O6 C27 1.233(8) . ?
C21 C20 1.527(7) . ?
C21 C22 1.389(7) . ?
C24 C25 1.389(7) . ?
C24 C23 1.387(9) . ?
C24 C27 1.497(7) . ?
C2 C1 1.532(6) . ?
C23 C22 1.385(8) . ?
C13 C14 1.380(7) . ?
C13 C12 1.497(8) . ?
C13 C18 1.391(9) . ?
C14 C15 1.364(8) . ?
C15 C16 1.395(8) . ?
C16 C19 1.488(10) . ?
C16 C17 1.400(7) . ?
C31 C30 1.432(10) . ?
C31 C32 1.403(11) . ?
C19 O4 1.240(9) . ?
C29 C30 1.342(9) . ?
C29 C34 1.381(9) . ?
C29 C28 1.491(8) . ?
C17 C18 1.392(9) . ?
C33 C34 1.401(11) . ?
C33 C32 1.346(11) . ?
C32 C35 1.506(12) . ?
C35 O8 1.209(13) . ?
C35 O7 1.238(12) . ?

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 O1 126.75(16) 8_554 . ?
O5 Zn1 O3 108.9(2) 8_554 6_645 ?
O5 Zn1 O9 107.4(3) 8_554 . ?
O1 Zn1 O3 105.6(2) . 6_645 ?
O1 Zn1 O9 101.4(3) . . ?
O3 Zn1 O9 104.7(3) 6_645 . ?
C1 N1 C4 109.8(4) . . ?
C1 N1 C12 112.0(4) . . ?
C12 N1 C4 110.7(4) . . ?
C21 C26 C25 119.7(5) . . ?
C27 O5 Zn1 112.5(4) . 2_645 ?
C10 C5 C4 119.6(4) . . ?
C6 C5 C10 119.9(5) . . ?
C6 C5 C4 120.4(4) . . ?
C11 O1 Zn1 108.2(4) . . ?
C19 O3 Zn1 128.7(5) . 4_564 ?
C7 C8 C9 118.5(5) . . ?
C7 C8 C11 122.9(5) . . ?
C9 C8 C11 118.6(5) . . ?
C20 N2 C3 110.2(4) . . ?
C20 N2 C28 111.7(4) . . ?
C28 N2 C3 110.6(4) . . ?
C8 C7 C6 120.2(5) . . ?
C10 C9 C8 120.9(5) . . ?
C5 C10 C9 119.7(5) . . ?
C5 C6 C7 120.8(5) . . ?
C2 C3 N2 113.7(4) . . ?
C26 C21 C20 119.7(4) . . ?
C26 C21 C22 120.8(5) . . ?
C22 C21 C20 119.5(5) . . ?
C25 C24 C27 120.2(6) . . ?
C23 C24 C25 119.9(5) . . ?
C23 C24 C27 119.9(5) . . ?
C24 C25 C26 119.9(5) . . ?
N1 C4 C5 111.7(4) . . ?
C3 C2 C1 110.0(4) . . ?
C22 C23 C24 120.3(5) . . ?
C14 C13 C12 122.1(5) . . ?
C14 C13 C18 118.5(5) . . ?
C18 C13 C12 119.3(5) . . ?
O1 C11 C8 116.6(6) . . ?
O2 C11 O1 122.2(6) . . ?
O2 C11 C8 121.2(5) . . ?
C15 C14 C13 121.8(5) . . ?
N2 C20 C21 112.7(4) . . ?
N1 C1 C2 112.9(4) . . ?
C23 C22 C21 119.3(6) . . ?
O5 C27 C24 117.8(6) . . ?
O6 C27 O5 122.2(5) . . ?
O6 C27 C24 120.0(5) . . ?
C14 C15 C16 120.7(4) . . ?
C15 C16 C19 119.7(5) . . ?
C15 C16 C17 118.1(5) . . ?
C17 C16 C19 122.2(6) . . ?
N1 C12 C13 112.4(4) . . ?
C32 C31 C30 118.7(7) . . ?
O3 C19 C16 116.6(6) . . ?
O3 C19 O4 122.9(7) . . ?
O4 C19 C16 120.4(6) . . ?
C30 C29 C34 119.3(6) . . ?
C30 C29 C28 120.0(6) . . ?
C34 C29 C28 120.6(6) . . ?
C18 C17 C16 120.5(5) . . ?
C29 C30 C31 121.7(7) . . ?
C13 C18 C17 120.3(5) . . ?
C32 C33 C34 123.0(7) . . ?
C29 C34 C33 119.3(7) . . ?
C31 C32 C35 118.5(8) . . ?
C33 C32 C31 118.1(7) . . ?
C33 C32 C35 123.3(8) . . ?
C29 C28 N2 114.6(4) . . ?
O8 C35 C32 119.8(10) . . ?
O8 C35 O7 123.4(10) . . ?
O7 C35 C32 116.5(9) . . ?

_platon_squeeze_details          
'(replace by semicolon in column 1 when used as .sqf)'
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
_platon_squeeze_void_content
1 0.193 0.783 -0.008 4883 493 ' '

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.948(17)
2 0.052(17)

####################################################################### 
# 
# 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_h6l1
_database_code_depnum_ccdc_archive 'CCDC 1556421'
_audit_update_record             
;
2017-06-16 deposited with the CCDC.
2017-08-04 downloaded from the CCDC.
;
_audit_creation_date             2017-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            H6L1
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H36 N2 O8, 2(Cl), 3(H2 O)'
_chemical_formula_sum            'C35 H42 Cl2 N2 O11'
_chemical_formula_weight         737.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.5650(17)
_cell_length_b                   10.777(2)
_cell_length_c                   37.736(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.41(3)
_cell_angle_gamma                90
_cell_volume                     3467.7(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    56815
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.995
_cell_measurement_theta_min      1.084
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XSCALE within XDS'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1552
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            56815
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.084
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6919
_reflns_number_total             8269
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         8269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+11.3639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1522
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O11(H11A,H11B), O9(H9A,H9B), O10(H10A,H10B)
2.b Ternary CH refined with riding coordinates:
 N2(H2), N1(H1A)
2.c Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C28(H28A,H28B), C12(H12A,H12B), C4(H4A,H4B), C1(H1B,H1C),
 C3(H3A,H3B), C2(H2A,H2B)
2.d Aromatic/amide H refined with riding coordinates:
 C31(H31), C34(H34), C22(H22), C30(H30), C23(H23), C26(H26), C10(H10), C6(H6),
 C7(H7A), C15(H15), C14(H14), C33(H33), C9(H9), C18(H18), C25(H25), C17(H17)
2.e Idealised tetrahedral OH refined as rotating group:
 O7(H7), O1(H1), O5(H5), O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O7 O 0.1094(2) 0.10591(19) 0.55245(5) 0.0212(4) Uani 1 1 d . . . . .
H7 H 0.1043 0.1048 0.5746 0.032 Uiso 1 1 calc GR . . . .
O8 O 0.2868(2) -0.04437(18) 0.56552(5) 0.0187(4) Uani 1 1 d . . . . .
O1 O 0.2023(2) 0.62271(19) 0.21878(5) 0.0219(4) Uani 1 1 d . . . . .
H1 H 0.1554 0.6270 0.1982 0.033 Uiso 1 1 calc GR . . . .
O5 O -0.0438(3) -0.0591(2) 0.21891(6) 0.0271(5) Uani 1 1 d . . . . .
H5 H -0.0867 -0.0568 0.1980 0.041 Uiso 1 1 calc GR . . . .
O6 O 0.0127(3) 0.1392(2) 0.20749(6) 0.0275(5) Uani 1 1 d . . . . .
O2 O 0.2643(3) 0.4317(2) 0.20078(5) 0.0250(5) Uani 1 1 d . . . . .
O3 O 0.8212(3) 0.3383(2) 0.57310(6) 0.0302(5) Uani 1 1 d . . . . .
H3 H 0.8353 0.3433 0.5954 0.045 Uiso 1 1 calc GR . . . .
O4 O 0.7771(3) 0.5423(2) 0.57758(5) 0.0262(5) Uani 1 1 d . . . . .
N2 N 0.4475(3) 0.0656(2) 0.38436(6) 0.0134(4) Uani 1 1 d . . . . .
H2 H 0.5356 0.0406 0.4022 0.016 Uiso 1 1 calc R . . . .
N1 N 0.6847(3) 0.4935(2) 0.38216(6) 0.0136(4) Uani 1 1 d . . . . .
H1A H 0.6499 0.5803 0.3866 0.016 Uiso 1 1 calc R . . . .
C31 C 0.1603(3) 0.1060(3) 0.48148(7) 0.0179(5) Uani 1 1 d . . . . .
H31 H 0.0934 0.1674 0.4899 0.021 Uiso 1 1 calc R . . . .
C20 C 0.4904(3) 0.0231(3) 0.34798(7) 0.0157(5) Uani 1 1 d . . . . .
H20A H 0.5808 0.0726 0.3415 0.019 Uiso 1 1 calc R . . . .
H20B H 0.5239 -0.0648 0.3497 0.019 Uiso 1 1 calc R . . . .
C34 C 0.3558(3) -0.0746(3) 0.45700(7) 0.0174(5) Uani 1 1 d . . . . .
H34 H 0.4216 -0.1369 0.4486 0.021 Uiso 1 1 calc R . . . .
C22 C 0.2644(3) -0.0675(3) 0.30958(7) 0.0177(5) Uani 1 1 d . . . . .
H22 H 0.2766 -0.1410 0.3235 0.021 Uiso 1 1 calc R . . . .
C21 C 0.3593(3) 0.0347(3) 0.31861(7) 0.0157(5) Uani 1 1 d . . . . .
C30 C 0.1818(3) 0.1003(3) 0.44550(7) 0.0180(5) Uani 1 1 d . . . . .
H30 H 0.1298 0.1577 0.4293 0.022 Uiso 1 1 calc R . . . .
C23 C 0.1519(3) -0.0636(3) 0.28043(7) 0.0180(5) Uani 1 1 d . . . . .
H23 H 0.0868 -0.1335 0.2746 0.022 Uiso 1 1 calc R . . . .
C26 C 0.3382(3) 0.1431(3) 0.29851(7) 0.0180(5) Uani 1 1 d . . . . .
H26 H 0.3999 0.2143 0.3049 0.022 Uiso 1 1 calc R . . . .
C10 C 0.6007(3) 0.4039(3) 0.28958(7) 0.0181(5) Uani 1 1 d . . . . .
H10 H 0.6707 0.3354 0.2925 0.022 Uiso 1 1 calc R . . . .
C5 C 0.6086(3) 0.4976(3) 0.31504(7) 0.0162(5) Uani 1 1 d . . . . .
C28 C 0.3016(3) -0.0015(3) 0.39413(7) 0.0157(5) Uani 1 1 d . . . . .
H28A H 0.2085 0.0334 0.3800 0.019 Uiso 1 1 calc R . . . .
H28B H 0.3093 -0.0904 0.3879 0.019 Uiso 1 1 calc R . . . .
C32 C 0.2366(3) 0.0217(3) 0.50535(7) 0.0157(5) Uani 1 1 d . . . . .
C6 C 0.5044(3) 0.5975(3) 0.31068(7) 0.0192(5) Uani 1 1 d . . . . .
H6 H 0.5087 0.6617 0.3280 0.023 Uiso 1 1 calc R . . . .
C7 C 0.3946(3) 0.6035(3) 0.28120(7) 0.0180(5) Uani 1 1 d . . . . .
H7A H 0.3236 0.6713 0.2784 0.022 Uiso 1 1 calc R . . . .
C29 C 0.2802(3) 0.0098(2) 0.43314(7) 0.0152(5) Uani 1 1 d . . . . .
C15 C 0.8349(3) 0.3492(3) 0.50149(7) 0.0202(5) Uani 1 1 d . . . . .
H15 H 0.8628 0.2746 0.5139 0.024 Uiso 1 1 calc R . . . .
C35 C 0.2143(3) 0.0251(2) 0.54399(7) 0.0156(5) Uani 1 1 d . . . . .
C12 C 0.8287(3) 0.4709(3) 0.40743(7) 0.0178(5) Uani 1 1 d . . . . .
H12A H 0.9051 0.5379 0.4042 0.021 Uiso 1 1 calc R . . . .
H12B H 0.8770 0.3918 0.4008 0.021 Uiso 1 1 calc R . . . .
C4 C 0.7381(3) 0.4920(3) 0.34495(7) 0.0174(5) Uani 1 1 d . . . . .
H4A H 0.8090 0.5634 0.3426 0.021 Uiso 1 1 calc R . . . .
H4B H 0.7997 0.4155 0.3422 0.021 Uiso 1 1 calc R . . . .
C1 C 0.5487(3) 0.4109(2) 0.38767(7) 0.0145(5) Uani 1 1 d . . . . .
H1B H 0.4577 0.4371 0.3712 0.017 Uiso 1 1 calc R . . . .
H1C H 0.5202 0.4223 0.4123 0.017 Uiso 1 1 calc R . . . .
C13 C 0.8021(3) 0.4647(3) 0.44648(7) 0.0166(5) Uani 1 1 d . . . . .
C14 C 0.8397(3) 0.3548(3) 0.46484(7) 0.0193(5) Uani 1 1 d . . . . .
H14 H 0.8688 0.2834 0.4522 0.023 Uiso 1 1 calc R . . . .
C3 C 0.4296(3) 0.2034(2) 0.38721(7) 0.0157(5) Uani 1 1 d . . . . .
H3A H 0.3970 0.2238 0.4110 0.019 Uiso 1 1 calc R . . . .
H3B H 0.3452 0.2313 0.3692 0.019 Uiso 1 1 calc R . . . .
C33 C 0.3349(3) -0.0677(3) 0.49299(7) 0.0172(5) Uani 1 1 d . . . . .
H33 H 0.3881 -0.1243 0.5092 0.021 Uiso 1 1 calc R . . . .
C2 C 0.5793(3) 0.2743(2) 0.38173(7) 0.0167(5) Uani 1 1 d . . . . .
H2A H 0.6664 0.2449 0.3988 0.020 Uiso 1 1 calc R . . . .
H2B H 0.6088 0.2607 0.3573 0.020 Uiso 1 1 calc R . . . .
C9 C 0.4914(3) 0.4096(3) 0.25999(7) 0.0183(5) Uani 1 1 d . . . . .
H9 H 0.4868 0.3451 0.2428 0.022 Uiso 1 1 calc R . . . .
C11 C 0.2790(3) 0.5152(3) 0.22252(7) 0.0181(5) Uani 1 1 d . . . . .
C18 C 0.7546(4) 0.5674(3) 0.46501(8) 0.0235(6) Uani 1 1 d . . . . .
H18 H 0.7271 0.6422 0.4526 0.028 Uiso 1 1 calc R . . . .
C19 C 0.7932(3) 0.4493(3) 0.55963(7) 0.0186(5) Uani 1 1 d . . . . .
C25 C 0.2271(3) 0.1476(3) 0.26905(7) 0.0181(5) Uani 1 1 d . . . . .
H25 H 0.2140 0.2214 0.2553 0.022 Uiso 1 1 calc R . . . .
C24 C 0.1358(3) 0.0440(3) 0.25983(7) 0.0169(5) Uani 1 1 d . . . . .
C16 C 0.7891(3) 0.4527(3) 0.52002(7) 0.0178(5) Uani 1 1 d . . . . .
C17 C 0.7470(4) 0.5612(3) 0.50152(8) 0.0227(6) Uani 1 1 d . . . . .
H17 H 0.7130 0.6314 0.5140 0.027 Uiso 1 1 calc R . . . .
C8 C 0.3889(3) 0.5093(3) 0.25554(7) 0.0158(5) Uani 1 1 d . . . . .
C27 C 0.0282(3) 0.0470(3) 0.22649(7) 0.0185(5) Uani 1 1 d . . . . .
Cl2 Cl 0.94937(8) 0.17173(6) 0.35623(2) 0.01994(15) Uani 1 1 d . . . . .
Cl1 Cl 0.58979(9) 0.75768(6) 0.39390(2) 0.02198(15) Uani 1 1 d . . . . .
O11 O 0.9071(3) -0.1098(2) 0.37740(5) 0.0235(4) Uani 1 1 d . . . . .
H11A H 0.8177 -0.1409 0.3708 0.035 Uiso 1 1 d G . . . .
H11B H 0.9108 -0.0358 0.3696 0.035 Uiso 1 1 d G . . . .
O9 O 0.1086(3) 0.7040(2) 0.35986(6) 0.0288(5) Uani 1 1 d . . . . .
H9A H 0.0843 0.6663 0.3404 0.043 Uiso 1 1 d G . . . .
H9B H 0.0468 0.7649 0.3618 0.043 Uiso 1 1 d G . . . .
O10 O 0.1602(3) 0.4025(2) 0.34768(6) 0.0261(5) Uani 1 1 d . . . . .
H10A H 0.1032 0.3385 0.3493 0.039 Uiso 1 1 d G . . . .
H10B H 0.1767 0.4367 0.3680 0.039 Uiso 1 1 d G . . . .


_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
O7 C35 1.312(3) . ?
O8 C35 1.230(3) . ?
O1 C11 1.333(4) . ?
O5 C27 1.318(4) . ?
O6 C27 1.225(4) . ?
O2 C11 1.216(3) . ?
O3 C19 1.313(4) . ?
O4 C19 1.225(4) . ?
N2 C20 1.524(3) . ?
N2 C28 1.518(3) . ?
N2 C3 1.498(3) . ?
N1 C12 1.506(3) . ?
N1 C4 1.517(3) . ?
N1 C1 1.496(3) . ?
C31 C30 1.389(4) . ?
C31 C32 1.397(4) . ?
C20 C21 1.507(4) . ?
C34 C29 1.396(4) . ?
C34 C33 1.388(4) . ?
C22 C21 1.392(4) . ?
C22 C23 1.393(4) . ?
C21 C26 1.395(4) . ?
C30 C29 1.397(4) . ?
C23 C24 1.396(4) . ?
C26 C25 1.394(4) . ?
C10 C5 1.392(4) . ?
C10 C9 1.390(4) . ?
C5 C6 1.398(4) . ?
C5 C4 1.507(4) . ?
C28 C29 1.505(3) . ?
C32 C35 1.489(4) . ?
C32 C33 1.389(4) . ?
C6 C7 1.389(4) . ?
C7 C8 1.400(4) . ?
C15 C14 1.389(4) . ?
C15 C16 1.392(4) . ?
C12 C13 1.513(4) . ?
C1 C2 1.516(4) . ?
C13 C14 1.394(4) . ?
C13 C18 1.391(4) . ?
C3 C2 1.523(4) . ?
C9 C8 1.388(4) . ?
C11 C8 1.491(4) . ?
C18 C17 1.387(4) . ?
C19 C16 1.492(4) . ?
C25 C24 1.388(4) . ?
C24 C27 1.488(4) . ?
C16 C17 1.392(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 N2 C20 110.4(2) . . ?
C3 N2 C20 113.4(2) . . ?
C3 N2 C28 111.3(2) . . ?
C12 N1 C4 106.5(2) . . ?
C1 N1 C12 114.7(2) . . ?
C1 N1 C4 115.4(2) . . ?
C30 C31 C32 120.3(3) . . ?
C21 C20 N2 114.3(2) . . ?
C33 C34 C29 120.1(3) . . ?
C21 C22 C23 120.9(3) . . ?
C22 C21 C20 119.4(2) . . ?
C22 C21 C26 119.1(2) . . ?
C26 C21 C20 121.3(2) . . ?
C31 C30 C29 119.8(2) . . ?
C22 C23 C24 119.3(3) . . ?
C25 C26 C21 120.4(3) . . ?
C9 C10 C5 120.5(3) . . ?
C10 C5 C6 119.3(3) . . ?
C10 C5 C4 118.2(2) . . ?
C6 C5 C4 122.4(2) . . ?
C29 C28 N2 112.2(2) . . ?
C31 C32 C35 121.3(2) . . ?
C33 C32 C31 119.7(2) . . ?
C33 C32 C35 118.9(2) . . ?
C7 C6 C5 120.4(3) . . ?
C6 C7 C8 119.8(3) . . ?
C34 C29 C30 119.8(2) . . ?
C34 C29 C28 119.1(2) . . ?
C30 C29 C28 121.1(2) . . ?
C14 C15 C16 120.1(3) . . ?
O7 C35 C32 114.1(2) . . ?
O8 C35 O7 123.9(2) . . ?
O8 C35 C32 121.9(2) . . ?
N1 C12 C13 115.8(2) . . ?
C5 C4 N1 115.4(2) . . ?
N1 C1 C2 114.2(2) . . ?
C14 C13 C12 118.2(2) . . ?
C18 C13 C12 122.2(3) . . ?
C18 C13 C14 119.4(3) . . ?
C15 C14 C13 120.3(3) . . ?
N2 C3 C2 113.2(2) . . ?
C34 C33 C32 120.3(2) . . ?
C1 C2 C3 107.9(2) . . ?
C8 C9 C10 120.2(3) . . ?
O1 C11 C8 113.1(2) . . ?
O2 C11 O1 123.6(3) . . ?
O2 C11 C8 123.3(3) . . ?
C17 C18 C13 120.3(3) . . ?
O3 C19 C16 113.3(2) . . ?
O4 C19 O3 123.9(3) . . ?
O4 C19 C16 122.7(3) . . ?
C24 C25 C26 119.9(3) . . ?
C23 C24 C27 120.6(3) . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 C27 118.9(2) . . ?
C15 C16 C19 120.2(2) . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 C19 120.2(3) . . ?
C18 C17 C16 120.3(3) . . ?
C7 C8 C11 121.7(2) . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 C11 118.5(2) . . ?
O5 C27 C24 113.9(2) . . ?
O6 C27 O5 123.6(3) . . ?
O6 C27 C24 122.5(3) . . ?

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

data_1cu
_database_code_depnum_ccdc_archive 'CCDC 1556422'
_audit_update_record             
;
2017-06-16 deposited with the CCDC.
2017-08-04 downloaded from the CCDC.
;
_audit_creation_date             2017-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            1Cu
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H68 Cu4 N4 O20'
_chemical_formula_sum            'C70 H68 Cu4 N4 O20'
_chemical_formula_weight         1539.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2610 1.2670 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   30.230(6)
_cell_length_b                   27.415(5)
_cell_length_c                   26.578(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22027(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    176092
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      1.020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.928
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             6336
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1471
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            125449
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        23.258
_diffrn_reflns_theta_max         23.258
_diffrn_reflns_theta_min         1.020
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7337
_reflns_number_total             15498
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.381
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         15498
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.1137
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3257
_refine_ls_wR_factor_ref         0.3668
_refine_special_details          ?
# start Validation Reply Form
_vrf_THETM01_1cu                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: SHEL command was used as the crystal had no observed data past 0.9 Ang.
;
_vrf_RINTA01_1cu                 
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: Very weakly diffracting crystal with a large void volume.
;
_vrf_PLAT020_1cu                 
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.147 Report
RESPONSE: Very weakly diffracting crystal with a large void volume.
;
_vrf_PLAT026_1cu                 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         47 %     
RESPONSE: Very weakly diffracting crystal even using 
synchrotron radiation
;
# end Validation Reply Form
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C48-C47
 1.55 with sigma of 0.002
 C67-C70
 1.49 with sigma of 0.02
 C59-C62
 1.49 with sigma of 0.02
 C8-C11
 1.49 with sigma of 0.02
 C19-C16
 1.49 with sigma of 0.02
 C35-C32
 1.49 with sigma of 0.02
3.a Rotating group:
 O18(H18A,H18B), O19(H19A,H19B), O17(H17A,H17B), O20(H20A,H20B)
3.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C55(H55A,H55B), C4(H4A,H4B), C2(H2A,H2B), C3(H3A,H3B),
 C12(H12A,H12B), C1(H1A,H1B), C47(H47A,H47B), C36(H36A,H36B), C37(H37A,H37B),
 C63(H63A,H63B), C39(H39A,H39B), C20(H20C,H20D), C38(H38A,H38B)
3.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C18(H18), C25(H25), C31(H31), C68(H68), C52(H52), C69(H69),
 C26(H26), C58(H58), C42(H42), C9(H9), C33(H33), C53(H53), C50(H50), C10(H10),
 C45(H45), C17(H17), C34(H34), C57(H57), C22(H22), C23(H23), C49(H49), C30(H30),
  C15(H15), C41(H41), C6(H6), C66(H66), C60(H60), C14(H14), C7(H7), C61(H61),
 C65(H65)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.66466(4) -0.01585(4) 0.23520(4) 0.0730(4) Uani 1 1 d . . . . .
Cu1 Cu 0.59432(4) 0.03116(4) 0.26759(4) 0.0750(4) Uani 1 1 d . . . . .
Cu3 Cu 0.58370(5) 0.01741(5) 0.73943(5) 0.0872(5) Uani 1 1 d . . . . .
Cu4 Cu 0.65448(5) -0.02846(5) 0.77247(5) 0.0928(5) Uani 1 1 d . . . . .
O10 O 0.6945(2) 0.0241(2) 0.2857(3) 0.0845(19) Uani 1 1 d . . . . .
O13 O 0.6136(2) 0.4199(2) 0.2811(3) 0.086(2) Uani 1 1 d . . . . .
O18 O 0.7242(2) -0.0530(3) 0.2140(3) 0.099(2) Uani 1 1 d . . . . .
H18A H 0.7271 -0.0529 0.1815 0.149 Uiso 1 1 d GR . . . .
H18B H 0.7236 -0.0832 0.2241 0.149 Uiso 1 1 d GR . . . .
O5 O 0.5666(2) -0.4933(2) 0.2863(3) 0.088(2) Uani 1 1 d . . . . .
O2 O 0.6477(2) -0.0626(3) 0.2875(3) 0.090(2) Uani 1 1 d . . . . .
O1 O 0.5846(3) -0.0246(3) 0.3129(3) 0.106(3) Uani 1 1 d . . . . .
O4 O 0.6386(3) -0.0785(3) 0.7210(3) 0.095(2) Uani 1 1 d . . . . .
O6 O 0.6258(2) -0.4505(2) 0.3124(2) 0.0801(18) Uani 1 1 d . . . . .
O12 O 0.6856(2) 0.0102(3) 0.7239(3) 0.102(2) Uani 1 1 d . . . . .
O7 O 0.5530(3) -0.4746(3) 0.7124(3) 0.101(2) Uani 1 1 d . . . . .
O14 O 0.6693(2) 0.4597(3) 0.3133(3) 0.097(2) Uani 1 1 d . . . . .
O3 O 0.5811(3) -0.0350(3) 0.6913(3) 0.111(3) Uani 1 1 d . . . . .
O19 O 0.5224(3) 0.0481(3) 0.7097(3) 0.118(3) Uani 1 1 d . . . . .
H19A H 0.5034 0.0644 0.7267 0.177 Uiso 1 1 d GR . . . .
H19B H 0.5135 0.0456 0.6794 0.177 Uiso 1 1 d GR . . . .
O9 O 0.6348(2) 0.0590(3) 0.3190(2) 0.086(2) Uani 1 1 d . . . . .
O17 O 0.5321(2) 0.0650(3) 0.2871(3) 0.113(3) Uani 1 1 d . . . . .
H17A H 0.5244 0.0983 0.2819 0.170 Uiso 1 1 d GR . . . .
H17B H 0.5074 0.0495 0.3024 0.170 Uiso 1 1 d GR . . . .
O11 O 0.6260(3) 0.0507(3) 0.6949(3) 0.103(2) Uani 1 1 d . . . . .
O16 O 0.5967(3) 0.4343(3) 0.7091(3) 0.104(2) Uani 1 1 d . . . . .
O8 O 0.6140(3) -0.4411(3) 0.6805(3) 0.101(2) Uani 1 1 d . . . . .
O15 O 0.6572(3) 0.4716(3) 0.6817(3) 0.116(3) Uani 1 1 d . . . . .
O20 O 0.7160(3) -0.0604(4) 0.8000(4) 0.162(4) Uani 1 1 d . . . . .
H20A H 0.7245 -0.0603 0.8309 0.243 Uiso 1 1 d GR . . . .
H20B H 0.7355 -0.0751 0.7818 0.243 Uiso 1 1 d GR . . . .
N2 N 0.4859(3) -0.3358(3) 0.4914(3) 0.088(3) Uani 1 1 d . . . . .
N3 N 0.7647(3) 0.1556(4) 0.5141(4) 0.095(3) Uani 1 1 d . . . . .
C54 C 0.6666(4) 0.0400(4) 0.6963(4) 0.086(3) Uani 1 1 d . . . . .
C43 C 0.7020(3) 0.0692(4) 0.3610(4) 0.077(3) Uani 1 1 d . . . . .
N4 N 0.6873(3) 0.2830(3) 0.5050(3) 0.090(3) Uani 1 1 d . . . . .
N1 N 0.5570(3) -0.2058(3) 0.4978(3) 0.087(3) Uani 1 1 d . . . . .
C51 C 0.6954(4) 0.0693(4) 0.6635(4) 0.084(3) Uani 1 1 d . . . . .
C59 C 0.6503(4) 0.3864(4) 0.3515(4) 0.087(3) Uani 1 1 d D . . . .
C44 C 0.7482(3) 0.0633(4) 0.3621(4) 0.079(3) Uani 1 1 d . . . . .
H44 H 0.7633 0.0495 0.3341 0.095 Uiso 1 1 calc R . . . .
C32 C 0.5453(4) -0.4190(4) 0.6444(4) 0.091(3) Uani 1 1 d D . . . .
C18 C 0.6102(5) -0.1896(5) 0.6207(5) 0.109(4) Uani 1 1 d . . . . .
H18 H 0.6278 -0.2183 0.6196 0.131 Uiso 1 1 calc R . . . .
C25 C 0.5123(3) -0.4447(4) 0.3504(4) 0.082(3) Uani 1 1 d . . . . .
H25 H 0.4997 -0.4630 0.3236 0.099 Uiso 1 1 calc R . . . .
C31 C 0.4983(4) -0.4218(4) 0.6444(4) 0.082(3) Uani 1 1 d . . . . .
H31 H 0.4840 -0.4422 0.6682 0.098 Uiso 1 1 calc R . . . .
C8 C 0.6071(4) -0.0970(4) 0.3534(4) 0.086(3) Uani 1 1 d D . . . .
C68 C 0.6164(4) 0.3515(4) 0.6515(5) 0.098(3) Uani 1 1 d . . . . .
H68 H 0.5928 0.3497 0.6750 0.118 Uiso 1 1 calc R . . . .
C52 C 0.7411(4) 0.0674(4) 0.6643(4) 0.088(3) Uani 1 1 d . . . . .
H52 H 0.7546 0.0463 0.6881 0.105 Uiso 1 1 calc R . . . .
C69 C 0.6260(4) 0.3100(5) 0.6219(4) 0.102(4) Uani 1 1 d . . . . .
H69 H 0.6101 0.2804 0.6264 0.122 Uiso 1 1 calc R . . . .
C26 C 0.4844(4) -0.4258(4) 0.3874(5) 0.106(4) Uani 1 1 d . . . . .
H26 H 0.4533 -0.4304 0.3859 0.127 Uiso 1 1 calc R . . . .
C58 C 0.6271(4) 0.3445(4) 0.3490(4) 0.092(3) Uani 1 1 d . . . . .
H58 H 0.6095 0.3373 0.3203 0.110 Uiso 1 1 calc R . . . .
C46 C 0.6760(3) 0.0491(4) 0.3183(4) 0.072(3) Uani 1 1 d . . . . .
C70 C 0.6303(5) 0.4374(4) 0.6825(4) 0.095(3) Uani 1 1 d D . . . .
C19 C 0.6062(4) -0.0716(4) 0.6919(4) 0.083(3) Uani 1 1 d D . . . .
C24 C 0.5565(3) -0.4379(4) 0.3515(4) 0.078(3) Uani 1 1 d . . . . .
C11 C 0.6123(4) -0.0580(5) 0.3143(4) 0.095(4) Uani 1 1 d D . . . .
C42 C 0.6819(4) 0.0939(4) 0.3983(5) 0.110(4) Uani 1 1 d . . . . .
H42 H 0.6519 0.1033 0.3944 0.132 Uiso 1 1 calc R . . . .
C9 C 0.6328(4) -0.1372(4) 0.3556(4) 0.091(3) Uani 1 1 d . . . . .
H9 H 0.6543 -0.1421 0.3300 0.110 Uiso 1 1 calc R . . . .
C33 C 0.5649(4) -0.3870(4) 0.6122(4) 0.098(4) Uani 1 1 d . . . . .
H33 H 0.5961 -0.3831 0.6129 0.118 Uiso 1 1 calc R . . . .
C53 C 0.7670(4) 0.0923(4) 0.6351(5) 0.089(3) Uani 1 1 d . . . . .
H53 H 0.7980 0.0878 0.6380 0.107 Uiso 1 1 calc R . . . .
C50 C 0.6781(4) 0.1031(5) 0.6291(5) 0.112(4) Uani 1 1 d . . . . .
H50 H 0.6472 0.1092 0.6286 0.134 Uiso 1 1 calc R . . . .
C35 C 0.5732(4) -0.4476(4) 0.6816(4) 0.096(4) Uani 1 1 d D . . . .
C10 C 0.6292(3) -0.1712(4) 0.3930(4) 0.099(4) Uani 1 1 d . . . . .
H10 H 0.6471 -0.1997 0.3928 0.118 Uiso 1 1 calc R . . . .
C13 C 0.5737(5) -0.1842(5) 0.5863(4) 0.107(4) Uani 1 1 d . . . . .
C27 C 0.5853(4) -0.4620(4) 0.3150(4) 0.083(3) Uani 1 1 d . . . . .
C62 C 0.6447(4) 0.4268(4) 0.3126(4) 0.087(3) Uani 1 1 d D . . . .
C45 C 0.7707(3) 0.0774(4) 0.4031(4) 0.094(3) Uani 1 1 d . . . . .
H45 H 0.8016 0.0715 0.4038 0.113 Uiso 1 1 calc R . . . .
C17 C 0.6200(4) -0.1538(4) 0.6550(4) 0.089(3) Uani 1 1 d . . . . .
H17 H 0.6433 -0.1583 0.6786 0.107 Uiso 1 1 calc R . . . .
C28 C 0.4671(4) -0.3322(4) 0.5422(4) 0.102(4) Uani 1 1 d . . . . .
H28A H 0.4359 -0.3434 0.5419 0.123 Uiso 1 1 calc R . . . .
H28B H 0.4676 -0.2979 0.5537 0.123 Uiso 1 1 calc R . . . .
C34 C 0.5398(4) -0.3596(4) 0.5777(5) 0.104(4) Uani 1 1 d . . . . .
H34 H 0.5540 -0.3382 0.5547 0.125 Uiso 1 1 calc R . . . .
C16 C 0.5963(4) -0.1124(4) 0.6551(4) 0.086(3) Uani 1 1 d D . . . .
C57 C 0.6292(5) 0.3116(4) 0.3893(4) 0.104(4) Uani 1 1 d . . . . .
H57 H 0.6140 0.2815 0.3858 0.125 Uiso 1 1 calc R . . . .
C67 C 0.6401(4) 0.3949(5) 0.6475(4) 0.099(3) Uani 1 1 d D . . . .
C22 C 0.5481(4) -0.3876(5) 0.4265(5) 0.127(5) Uani 1 1 d . . . . .
H22 H 0.5598 -0.3656 0.4506 0.152 Uiso 1 1 calc R . . . .
C29 C 0.4944(4) -0.3639(4) 0.5778(4) 0.091(3) Uani 1 1 d . . . . .
C21 C 0.5038(4) -0.3998(4) 0.4265(4) 0.105(4) Uani 1 1 d . . . . .
C23 C 0.5752(4) -0.4090(5) 0.3893(4) 0.114(4) Uani 1 1 d . . . . .
H23 H 0.6062 -0.4038 0.3900 0.137 Uiso 1 1 calc R . . . .
C5 C 0.5988(4) -0.1631(4) 0.4314(4) 0.093(3) Uani 1 1 d . . . . .
C49 C 0.7050(4) 0.1277(4) 0.5960(5) 0.109(4) Uani 1 1 d . . . . .
H49 H 0.6919 0.1466 0.5700 0.130 Uiso 1 1 calc R . . . .
C55 C 0.6455(5) 0.2941(5) 0.4835(6) 0.137(5) Uani 1 1 d . . . . .
H55A H 0.6289 0.3159 0.5065 0.165 Uiso 1 1 calc R . . . .
H55B H 0.6282 0.2637 0.4794 0.165 Uiso 1 1 calc R . . . .
C4 C 0.5989(4) -0.1944(4) 0.4776(5) 0.102(4) Uani 1 1 d . . . . .
H4A H 0.6143 -0.2253 0.4696 0.122 Uiso 1 1 calc R . . . .
H4B H 0.6164 -0.1777 0.5039 0.122 Uiso 1 1 calc R . . . .
C2 C 0.4862(4) -0.2462(4) 0.4760(5) 0.105(4) Uani 1 1 d . . . . .
H2A H 0.4711 -0.2197 0.4574 0.126 Uiso 1 1 calc R . . . .
H2B H 0.4798 -0.2420 0.5123 0.126 Uiso 1 1 calc R . . . .
C64 C 0.6603(6) 0.3139(6) 0.5852(6) 0.156(7) Uani 1 1 d . . . . .
C3 C 0.4686(4) -0.2970(5) 0.4577(5) 0.124(5) Uani 1 1 d . . . . .
H3A H 0.4359 -0.2972 0.4582 0.149 Uiso 1 1 calc R . . . .
H3B H 0.4785 -0.3031 0.4227 0.149 Uiso 1 1 calc R . . . .
C12 C 0.5610(5) -0.2271(4) 0.5497(5) 0.127(5) Uani 1 1 d . . . . .
H12A H 0.5841 -0.2527 0.5503 0.152 Uiso 1 1 calc R . . . .
H12B H 0.5325 -0.2420 0.5601 0.152 Uiso 1 1 calc R . . . .
C30 C 0.4735(4) -0.3959(4) 0.6111(5) 0.098(3) Uani 1 1 d . . . . .
H30 H 0.4422 -0.3996 0.6104 0.118 Uiso 1 1 calc R . . . .
C56 C 0.6507(4) 0.3194(5) 0.4316(5) 0.107(4) Uani 1 1 d . . . . .
C1 C 0.5358(4) -0.2434(4) 0.4670(5) 0.097(3) Uani 1 1 d . . . . .
H1A H 0.5493 -0.2754 0.4747 0.116 Uiso 1 1 calc R . . . .
H1B H 0.5413 -0.2362 0.4310 0.116 Uiso 1 1 calc R . . . .
C48 C 0.7513(4) 0.1254(4) 0.5995(4) 0.100(3) Uani 1 1 d D . . . .
C40 C 0.7518(4) 0.1001(6) 0.4448(5) 0.127(5) Uani 1 1 d . . . . .
C15 C 0.5615(5) -0.1042(5) 0.6215(5) 0.114(4) Uani 1 1 d . . . . .
H15 H 0.5446 -0.0750 0.6227 0.136 Uiso 1 1 calc R . . . .
C41 C 0.7049(4) 0.1063(5) 0.4441(6) 0.138(5) Uani 1 1 d . . . . .
H41 H 0.6894 0.1182 0.4727 0.165 Uiso 1 1 calc R . . . .
C47 C 0.7803(4) 0.1599(5) 0.5671(4) 0.137(5) Uani 1 1 d D . . . .
H47A H 0.7773 0.1940 0.5790 0.165 Uiso 1 1 calc R . . . .
H47B H 0.8118 0.1504 0.5696 0.165 Uiso 1 1 calc R . . . .
C6 C 0.5701(4) -0.1232(5) 0.4296(5) 0.126(5) Uani 1 1 d . . . . .
H6 H 0.5484 -0.1184 0.4549 0.151 Uiso 1 1 calc R . . . .
C36 C 0.7809(4) 0.1930(6) 0.4792(7) 0.162(7) Uani 1 1 d . . . . .
H36A H 0.7719 0.1850 0.4443 0.194 Uiso 1 1 calc R . . . .
H36B H 0.8136 0.1949 0.4805 0.194 Uiso 1 1 calc R . . . .
C66 C 0.6765(5) 0.3967(5) 0.6155(5) 0.124(5) Uani 1 1 d . . . . .
H66 H 0.6956 0.4243 0.6162 0.148 Uiso 1 1 calc R . . . .
C37 C 0.7596(4) 0.2439(5) 0.4961(6) 0.131(5) Uani 1 1 d . . . . .
H37A H 0.7619 0.2477 0.5331 0.157 Uiso 1 1 calc R . . . .
H37B H 0.7755 0.2713 0.4800 0.157 Uiso 1 1 calc R . . . .
C63 C 0.6774(5) 0.2680(5) 0.5576(5) 0.131(5) Uani 1 1 d . . . . .
H63A H 0.7044 0.2554 0.5741 0.157 Uiso 1 1 calc R . . . .
H63B H 0.6546 0.2420 0.5579 0.157 Uiso 1 1 calc R . . . .
C39 C 0.7776(5) 0.1104(6) 0.4934(5) 0.147(6) Uani 1 1 d . . . . .
H39A H 0.7720 0.0841 0.5180 0.177 Uiso 1 1 calc R . . . .
H39B H 0.8097 0.1110 0.4860 0.177 Uiso 1 1 calc R . . . .
C20 C 0.4749(5) -0.3860(5) 0.4737(6) 0.138(5) Uani 1 1 d . . . . .
H20C H 0.4432 -0.3877 0.4648 0.165 Uiso 1 1 calc R . . . .
H20D H 0.4805 -0.4096 0.5011 0.165 Uiso 1 1 calc R . . . .
C60 C 0.6784(5) 0.3941(5) 0.3909(5) 0.132(5) Uani 1 1 d . . . . .
H60 H 0.6972 0.4219 0.3915 0.159 Uiso 1 1 calc R . . . .
C14 C 0.5529(5) -0.1396(6) 0.5873(6) 0.138(6) Uani 1 1 d . . . . .
H14 H 0.5311 -0.1331 0.5624 0.165 Uiso 1 1 calc R . . . .
C7 C 0.5743(4) -0.0898(5) 0.3886(5) 0.118(4) Uani 1 1 d . . . . .
H7 H 0.5547 -0.0629 0.3857 0.141 Uiso 1 1 calc R . . . .
C61 C 0.6789(5) 0.3606(5) 0.4301(5) 0.141(6) Uani 1 1 d . . . . .
H61 H 0.6990 0.3656 0.4571 0.170 Uiso 1 1 calc R . . . .
C38 C 0.7100(4) 0.2440(5) 0.4797(6) 0.124(5) Uani 1 1 d . . . . .
H38A H 0.7078 0.2484 0.4428 0.149 Uiso 1 1 calc R . . . .
H38B H 0.6961 0.2124 0.4885 0.149 Uiso 1 1 calc R . . . .
C65 C 0.6850(6) 0.3591(6) 0.5829(6) 0.159(6) Uani 1 1 d . . . . .
H65 H 0.7075 0.3628 0.5583 0.190 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
Cu2 O10 1.954(7) . ?
Cu2 O18 2.144(6) . ?
Cu2 O2 1.959(7) . ?
Cu2 O6 1.958(7) 3_545 ?
Cu2 O14 2.014(7) 3 ?
Cu1 O13 1.954(7) 3 ?
Cu1 O5 1.958(7) 3_545 ?
Cu1 O1 1.968(8) . ?
Cu1 O9 1.987(7) . ?
Cu1 O17 2.160(7) . ?
Cu3 O7 1.969(7) 3_546 ?
Cu3 O3 1.926(8) . ?
Cu3 O19 2.184(7) . ?
Cu3 O11 1.967(8) . ?
Cu3 O16 1.943(8) 3_556 ?
Cu4 O4 1.997(7) . ?
Cu4 O12 1.917(8) . ?
Cu4 O8 1.938(8) 3_546 ?
Cu4 O15 1.979(8) 3_556 ?
Cu4 O20 2.181(9) . ?
O10 C46 1.239(11) . ?
O13 Cu1 1.954(7) 3 ?
O13 C62 1.273(12) . ?
O18 H18A 0.8691 . ?
O18 H18B 0.8686 . ?
O5 Cu1 1.958(7) 3_545 ?
O5 C27 1.280(11) . ?
O2 C11 1.292(13) . ?
O1 C11 1.240(14) . ?
O4 C19 1.264(12) . ?
O6 Cu2 1.958(7) 3_545 ?
O6 C27 1.266(12) . ?
O12 C54 1.236(13) . ?
O7 Cu3 1.969(7) 3_546 ?
O7 C35 1.261(12) . ?
O14 Cu2 2.014(7) 3 ?
O14 C62 1.169(11) . ?
O3 C19 1.257(12) . ?
O19 H19A 0.8545 . ?
O19 H19B 0.8526 . ?
O9 C46 1.274(11) . ?
O17 H17A 0.9509 . ?
O17 H17B 0.9507 . ?
O11 C54 1.261(12) . ?
O16 Cu3 1.943(8) 3_556 ?
O16 C70 1.241(13) . ?
O8 Cu4 1.938(8) 3_546 ?
O8 C35 1.247(13) . ?
O15 Cu4 1.979(8) 3_556 ?
O15 C70 1.241(13) . ?
O20 H20A 0.8612 . ?
O20 H20B 0.8619 . ?
N2 C28 1.468(12) . ?
N2 C3 1.484(14) . ?
N2 C20 1.492(14) . ?
N3 C47 1.490(14) . ?
N3 C36 1.467(16) . ?
N3 C39 1.411(15) . ?
C54 C51 1.471(15) . ?
C43 C44 1.409(13) . ?
C43 C46 1.487(13) . ?
C43 C42 1.344(13) . ?
N4 C55 1.420(16) . ?
N4 C63 1.487(14) . ?
N4 C38 1.438(14) . ?
N1 C4 1.412(14) . ?
N1 C12 1.502(13) . ?
N1 C1 1.464(13) . ?
C51 C52 1.384(14) . ?
C51 C50 1.404(14) . ?
C59 C58 1.348(14) . ?
C59 C62 1.523(12) . ?
C59 C60 1.366(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.342(13) . ?
C32 C31 1.421(14) . ?
C32 C33 1.363(13) . ?
C32 C35 1.518(13) . ?
C18 H18 0.9500 . ?
C18 C13 1.442(17) . ?
C18 C17 1.371(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(14) . ?
C25 C24 1.350(13) . ?
C31 H31 0.9500 . ?
C31 C30 1.361(14) . ?
C8 C11 1.499(12) . ?
C8 C9 1.351(14) . ?
C8 C7 1.377(15) . ?
C68 H68 0.9500 . ?
C68 C69 1.411(15) . ?
C68 C67 1.395(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.297(14) . ?
C69 H69 0.9500 . ?
C69 C64 1.429(18) . ?
C26 H26 0.9500 . ?
C26 C21 1.389(14) . ?
C58 H58 0.9500 . ?
C58 C57 1.401(14) . ?
C70 C67 1.518(12) . ?
C19 C16 1.515(12) . ?
C24 C27 1.462(14) . ?
C24 C23 1.399(13) . ?
C42 H42 0.9500 . ?
C42 C41 1.442(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.407(15) . ?
C53 H53 0.9500 . ?
C53 C48 1.395(14) . ?
C50 H50 0.9500 . ?
C50 C49 1.374(15) . ?
C10 H10 0.9500 . ?
C10 C5 1.392(15) . ?
C13 C12 1.575(16) . ?
C13 C14 1.375(17) . ?
C45 H45 0.9500 . ?
C45 C40 1.394(15) . ?
C17 H17 0.9500 . ?
C17 C16 1.343(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.528(15) . ?
C34 H34 0.9500 . ?
C34 C29 1.377(15) . ?
C16 C15 1.396(16) . ?
C57 H57 0.9500 . ?
C57 C56 1.316(16) . ?
C67 C66 1.391(16) . ?
C22 H22 0.9500 . ?
C22 C21 1.379(14) . ?
C22 C23 1.411(15) . ?
C29 C30 1.398(14) . ?
C21 C20 1.576(16) . ?
C23 H23 0.9500 . ?
C5 C4 1.500(14) . ?
C5 C6 1.398(15) . ?
C49 H49 0.9500 . ?
C49 C48 1.403(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.553(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.569(16) . ?
C2 C1 1.522(14) . ?
C64 C63 1.547(18) . ?
C64 C65 1.448(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C30 H30 0.9500 . ?
C56 C61 1.416(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C48 C47 1.551(2) . ?
C40 C41 1.428(16) . ?
C40 C39 1.535(17) . ?
C15 H15 0.9500 . ?
C15 C14 1.356(17) . ?
C41 H41 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.428(16) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.600(19) . ?
C66 H66 0.9500 . ?
C66 C65 1.373(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.562(17) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C60 H60 0.9500 . ?
C60 C61 1.389(15) . ?
C14 H14 0.9500 . ?
C7 H7 0.9500 . ?
C61 H61 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C65 H65 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
O10 Cu2 O18 93.4(3) . . ?
O10 Cu2 O2 90.0(3) . . ?
O10 Cu2 O6 170.3(3) . 3_545 ?
O10 Cu2 O14 88.8(3) . 3 ?
O2 Cu2 O18 95.5(3) . . ?
O2 Cu2 O14 166.7(3) . 3 ?
O6 Cu2 O18 96.3(3) 3_545 . ?
O6 Cu2 O2 89.6(3) 3_545 . ?
O6 Cu2 O14 89.3(3) 3_545 3 ?
O14 Cu2 O18 97.8(3) 3 . ?
O13 Cu1 O5 90.4(3) 3 3_545 ?
O13 Cu1 O1 169.6(3) 3 . ?
O13 Cu1 O9 90.5(3) 3 . ?
O13 Cu1 O17 97.1(3) 3 . ?
O5 Cu1 O1 88.4(3) 3_545 . ?
O5 Cu1 O9 166.1(3) 3_545 . ?
O5 Cu1 O17 91.7(3) 3_545 . ?
O1 Cu1 O9 88.2(3) . . ?
O1 Cu1 O17 93.3(3) . . ?
O9 Cu1 O17 101.9(3) . . ?
O7 Cu3 O19 93.7(3) 3_546 . ?
O3 Cu3 O7 88.2(4) . 3_546 ?
O3 Cu3 O19 90.8(3) . . ?
O3 Cu3 O11 88.4(4) . . ?
O3 Cu3 O16 169.7(4) . 3_556 ?
O11 Cu3 O7 166.9(3) . 3_546 ?
O11 Cu3 O19 99.0(3) . . ?
O16 Cu3 O7 92.5(3) 3_556 3_546 ?
O16 Cu3 O19 99.5(3) 3_556 . ?
O16 Cu3 O11 88.6(4) 3_556 . ?
O4 Cu4 O20 99.1(3) . . ?
O12 Cu4 O4 92.1(3) . . ?
O12 Cu4 O8 169.1(3) . 3_546 ?
O12 Cu4 O15 87.7(4) . 3_556 ?
O12 Cu4 O20 91.7(4) . . ?
O8 Cu4 O4 89.7(3) 3_546 . ?
O8 Cu4 O15 88.2(4) 3_546 3_556 ?
O8 Cu4 O20 98.6(4) 3_546 . ?
O15 Cu4 O4 166.6(3) 3_556 . ?
O15 Cu4 O20 94.3(4) 3_556 . ?
C46 O10 Cu2 125.5(7) . . ?
C62 O13 Cu1 123.6(7) . 3 ?
Cu2 O18 H18A 110.1 . . ?
Cu2 O18 H18B 110.7 . . ?
H18A O18 H18B 108.3 . . ?
C27 O5 Cu1 127.0(7) . 3_545 ?
C11 O2 Cu2 122.9(7) . . ?
C11 O1 Cu1 119.3(7) . . ?
C19 O4 Cu4 120.1(6) . . ?
C27 O6 Cu2 119.9(6) . 3_545 ?
C54 O12 Cu4 122.4(7) . . ?
C35 O7 Cu3 122.9(8) . 3_546 ?
C62 O14 Cu2 122.3(7) . 3 ?
C19 O3 Cu3 124.3(7) . . ?
Cu3 O19 H19A 125.4 . . ?
Cu3 O19 H19B 125.4 . . ?
H19A O19 H19B 109.2 . . ?
C46 O9 Cu1 120.7(6) . . ?
Cu1 O17 H17A 126.2 . . ?
Cu1 O17 H17B 126.4 . . ?
H17A O17 H17B 107.3 . . ?
C54 O11 Cu3 120.4(7) . . ?
C70 O16 Cu3 121.5(7) . 3_556 ?
C35 O8 Cu4 123.2(7) . 3_546 ?
C70 O15 Cu4 124.0(8) . 3_556 ?
Cu4 O20 H20A 125.1 . . ?
Cu4 O20 H20B 125.8 . . ?
H20A O20 H20B 109.2 . . ?
C28 N2 C3 111.8(9) . . ?
C28 N2 C20 105.4(9) . . ?
C3 N2 C20 113.1(11) . . ?
C36 N3 C47 116.0(11) . . ?
C39 N3 C47 110.6(10) . . ?
C39 N3 C36 105.9(12) . . ?
O12 C54 O11 128.5(11) . . ?
O12 C54 C51 115.9(10) . . ?
O11 C54 C51 115.4(11) . . ?
C44 C43 C46 119.8(9) . . ?
C42 C43 C44 119.5(10) . . ?
C42 C43 C46 120.7(10) . . ?
C55 N4 C63 104.9(10) . . ?
C55 N4 C38 113.3(11) . . ?
C38 N4 C63 109.1(10) . . ?
C4 N1 C12 111.3(10) . . ?
C4 N1 C1 109.6(9) . . ?
C1 N1 C12 106.0(8) . . ?
C52 C51 C54 124.2(10) . . ?
C52 C51 C50 113.9(11) . . ?
C50 C51 C54 121.9(10) . . ?
C58 C59 C62 121.9(11) . . ?
C58 C59 C60 119.5(10) . . ?
C60 C59 C62 118.5(10) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 119.0(9) . . ?
C45 C44 H44 120.5 . . ?
C31 C32 C35 121.9(10) . . ?
C33 C32 C31 117.9(10) . . ?
C33 C32 C35 120.1(11) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C13 120.9(12) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.1(10) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 C32 121.7(10) . . ?
C30 C31 H31 119.2 . . ?
C9 C8 C11 123.5(11) . . ?
C9 C8 C7 120.1(10) . . ?
C7 C8 C11 116.4(11) . . ?
C69 C68 H68 118.7 . . ?
C67 C68 H68 118.7 . . ?
C67 C68 C69 122.7(11) . . ?
C51 C52 H52 117.5 . . ?
C53 C52 C51 125.0(11) . . ?
C53 C52 H52 117.5 . . ?
C68 C69 H69 121.0 . . ?
C68 C69 C64 118.0(12) . . ?
C64 C69 H69 121.0 . . ?
C25 C26 H26 121.2 . . ?
C21 C26 C25 117.6(11) . . ?
C21 C26 H26 121.2 . . ?
C59 C58 H58 120.4 . . ?
C59 C58 C57 119.2(11) . . ?
C57 C58 H58 120.4 . . ?
O10 C46 O9 124.8(10) . . ?
O10 C46 C43 120.0(9) . . ?
O9 C46 C43 115.2(9) . . ?
O16 C70 O15 126.5(11) . . ?
O16 C70 C67 117.2(11) . . ?
O15 C70 C67 116.3(12) . . ?
O4 C19 C16 116.0(10) . . ?
O3 C19 O4 126.5(9) . . ?
O3 C19 C16 117.5(11) . . ?
C25 C24 C27 120.8(10) . . ?
C25 C24 C23 119.6(10) . . ?
C23 C24 C27 119.5(10) . . ?
O2 C11 C8 113.5(12) . . ?
O1 C11 O2 128.0(10) . . ?
O1 C11 C8 118.4(11) . . ?
C43 C42 H42 119.2 . . ?
C43 C42 C41 121.6(11) . . ?
C41 C42 H42 119.2 . . ?
C8 C9 H9 118.6 . . ?
C8 C9 C10 122.9(11) . . ?
C10 C9 H9 118.6 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(11) . . ?
C34 C33 H33 119.4 . . ?
C52 C53 H53 118.5 . . ?
C52 C53 C48 122.9(11) . . ?
C48 C53 H53 118.5 . . ?
C51 C50 H50 119.3 . . ?
C49 C50 C51 121.4(11) . . ?
C49 C50 H50 119.3 . . ?
O7 C35 C32 117.2(11) . . ?
O8 C35 O7 125.3(12) . . ?
O8 C35 C32 117.4(10) . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C5 118.4(11) . . ?
C5 C10 H10 120.8 . . ?
C18 C13 C12 120.1(13) . . ?
C14 C13 C18 115.4(12) . . ?
C14 C13 C12 124.4(13) . . ?
O5 C27 C24 115.9(10) . . ?
O6 C27 O5 124.2(10) . . ?
O6 C27 C24 119.9(9) . . ?
O13 C62 C59 114.8(10) . . ?
O14 C62 O13 126.6(10) . . ?
O14 C62 C59 118.6(10) . . ?
C44 C45 H45 117.7 . . ?
C44 C45 C40 124.6(10) . . ?
C40 C45 H45 117.7 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.4(11) . . ?
C16 C17 H17 120.3 . . ?
N2 C28 H28A 109.9 . . ?
N2 C28 H28B 109.9 . . ?
N2 C28 C29 108.8(9) . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 H28A 109.9 . . ?
C29 C28 H28B 109.9 . . ?
C33 C34 H34 120.3 . . ?
C29 C34 C33 119.4(11) . . ?
C29 C34 H34 120.3 . . ?
C17 C16 C19 121.2(11) . . ?
C17 C16 C15 122.5(11) . . ?
C15 C16 C19 116.3(11) . . ?
C58 C57 H57 117.6 . . ?
C56 C57 C58 124.8(12) . . ?
C56 C57 H57 117.6 . . ?
C68 C67 C70 120.5(12) . . ?
C66 C67 C68 118.9(11) . . ?
C66 C67 C70 120.1(12) . . ?
C21 C22 H22 121.2 . . ?
C21 C22 C23 117.6(11) . . ?
C23 C22 H22 121.2 . . ?
C34 C29 C28 119.3(11) . . ?
C34 C29 C30 120.4(11) . . ?
C30 C29 C28 120.3(11) . . ?
C26 C21 C20 119.1(11) . . ?
C22 C21 C26 122.3(11) . . ?
C22 C21 C20 118.6(11) . . ?
C24 C23 C22 120.2(10) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C10 C5 C4 120.5(11) . . ?
C10 C5 C6 120.7(11) . . ?
C6 C5 C4 118.6(11) . . ?
C50 C49 H49 119.2 . . ?
C50 C49 C48 121.7(11) . . ?
C48 C49 H49 119.2 . . ?
N4 C55 H55A 109.4 . . ?
N4 C55 H55B 109.4 . . ?
N4 C55 C56 111.2(11) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
N1 C4 C5 115.9(10) . . ?
N1 C4 H4A 108.3 . . ?
N1 C4 H4B 108.3 . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
C1 C2 C3 109.2(9) . . ?
C69 C64 C63 120.4(12) . . ?
C69 C64 C65 117.9(13) . . ?
C65 C64 C63 120.3(14) . . ?
N2 C3 C2 109.2(10) . . ?
N2 C3 H3A 109.8 . . ?
N2 C3 H3B 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
N1 C12 C13 107.2(9) . . ?
N1 C12 H12A 110.3 . . ?
N1 C12 H12B 110.3 . . ?
C13 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
H12A C12 H12B 108.5 . . ?
C31 C30 C29 119.2(11) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C57 C56 C55 129.5(13) . . ?
C57 C56 C61 113.8(12) . . ?
C61 C56 C55 116.3(13) . . ?
N1 C1 C2 112.2(10) . . ?
N1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C53 C48 C49 114.4(10) . . ?
C53 C48 C47 125.5(12) . . ?
C49 C48 C47 120.0(11) . . ?
C45 C40 C41 116.8(11) . . ?
C45 C40 C39 122.8(11) . . ?
C41 C40 C39 119.6(12) . . ?
C16 C15 H15 121.3 . . ?
C14 C15 C16 117.3(12) . . ?
C14 C15 H15 121.3 . . ?
C42 C41 H41 121.3 . . ?
C40 C41 C42 117.4(12) . . ?
C40 C41 H41 121.3 . . ?
N3 C47 C48 107.3(9) . . ?
N3 C47 H47A 110.3 . . ?
N3 C47 H47B 110.3 . . ?
C48 C47 H47A 110.3 . . ?
C48 C47 H47B 110.3 . . ?
H47A C47 H47B 108.5 . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C7 118.2(12) . . ?
C7 C6 H6 120.9 . . ?
N3 C36 H36A 110.3 . . ?
N3 C36 H36B 110.3 . . ?
N3 C36 C37 107.2(11) . . ?
H36A C36 H36B 108.5 . . ?
C37 C36 H36A 110.3 . . ?
C37 C36 H36B 110.3 . . ?
C67 C66 H66 119.8 . . ?
C65 C66 C67 120.5(13) . . ?
C65 C66 H66 119.8 . . ?
C36 C37 H37A 110.1 . . ?
C36 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
C38 C37 C36 108.0(11) . . ?
C38 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
N4 C63 C64 106.7(11) . . ?
N4 C63 H63A 110.4 . . ?
N4 C63 H63B 110.4 . . ?
C64 C63 H63A 110.4 . . ?
C64 C63 H63B 110.4 . . ?
H63A C63 H63B 108.6 . . ?
N3 C39 C40 110.5(11) . . ?
N3 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
N2 C20 C21 110.5(10) . . ?
N2 C20 H20C 109.6 . . ?
N2 C20 H20D 109.6 . . ?
C21 C20 H20C 109.6 . . ?
C21 C20 H20D 109.6 . . ?
H20C C20 H20D 108.1 . . ?
C59 C60 H60 120.7 . . ?
C59 C60 C61 118.7(12) . . ?
C61 C60 H60 120.7 . . ?
C13 C14 H14 117.9 . . ?
C15 C14 C13 124.1(13) . . ?
C15 C14 H14 117.9 . . ?
C8 C7 C6 119.4(12) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C56 C61 H61 118.6 . . ?
C60 C61 C56 122.8(13) . . ?
C60 C61 H61 118.6 . . ?
N4 C38 C37 109.2(11) . . ?
N4 C38 H38A 109.8 . . ?
N4 C38 H38B 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C64 C65 H65 119.3 . . ?
C66 C65 C64 121.3(14) . . ?
C66 C65 H65 119.3 . . ?

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
Cu2 O10 C46 O9 -12.0(14) . . . . ?
Cu2 O10 C46 C43 166.9(6) . . . . ?
Cu2 O2 C11 O1 -1.8(17) . . . . ?
Cu2 O2 C11 C8 -177.6(6) . . . . ?
Cu2 O6 C27 O5 -3.5(14) 3_545 . . . ?
Cu2 O6 C27 C24 178.3(7) 3_545 . . . ?
Cu2 O14 C62 O13 3.7(18) 3 . . . ?
Cu2 O14 C62 C59 -178.8(7) 3 . . . ?
Cu1 O13 C62 O14 -9.9(18) 3 . . . ?
Cu1 O13 C62 C59 172.5(6) 3 . . . ?
Cu1 O5 C27 O6 0.1(15) 3_545 . . . ?
Cu1 O5 C27 C24 178.4(6) 3_545 . . . ?
Cu1 O1 C11 O2 -2.9(17) . . . . ?
Cu1 O1 C11 C8 172.7(7) . . . . ?
Cu1 O9 C46 O10 3.3(13) . . . . ?
Cu1 O9 C46 C43 -175.6(6) . . . . ?
Cu3 O7 C35 O8 -6.6(15) 3_546 . . . ?
Cu3 O7 C35 C32 176.1(7) 3_546 . . . ?
Cu3 O3 C19 O4 -5.6(17) . . . . ?
Cu3 O3 C19 C16 172.9(7) . . . . ?
Cu3 O11 C54 O12 -1.3(17) . . . . ?
Cu3 O11 C54 C51 -176.5(7) . . . . ?
Cu3 O16 C70 O15 -6.1(18) 3_556 . . . ?
Cu3 O16 C70 C67 173.3(7) 3_556 . . . ?
Cu4 O4 C19 O3 0.0(16) . . . . ?
Cu4 O4 C19 C16 -178.6(7) . . . . ?
Cu4 O12 C54 O11 0.7(17) . . . . ?
Cu4 O12 C54 C51 175.8(7) . . . . ?
Cu4 O8 C35 O7 -0.9(16) 3_546 . . . ?
Cu4 O8 C35 C32 176.4(7) 3_546 . . . ?
Cu4 O15 C70 O16 4.6(19) 3_556 . . . ?
Cu4 O15 C70 C67 -174.8(7) 3_556 . . . ?
O4 C19 C16 C17 2.2(16) . . . . ?
O4 C19 C16 C15 -177.6(11) . . . . ?
O12 C54 C51 C52 -4.2(16) . . . . ?
O12 C54 C51 C50 177.6(10) . . . . ?
O3 C19 C16 C17 -176.5(11) . . . . ?
O3 C19 C16 C15 3.7(16) . . . . ?
O11 C54 C51 C52 171.6(10) . . . . ?
O11 C54 C51 C50 -6.6(16) . . . . ?
O16 C70 C67 C68 -10.1(17) . . . . ?
O16 C70 C67 C66 177.9(12) . . . . ?
O15 C70 C67 C68 169.3(11) . . . . ?
O15 C70 C67 C66 -2.6(18) . . . . ?
N2 C28 C29 C34 49.4(14) . . . . ?
N2 C28 C29 C30 -132.6(11) . . . . ?
N3 C36 C37 C38 -75.1(15) . . . . ?
C54 C51 C52 C53 178.7(11) . . . . ?
C54 C51 C50 C49 -175.0(11) . . . . ?
C43 C44 C45 C40 -3.3(19) . . . . ?
C43 C42 C41 C40 12(2) . . . . ?
N4 C55 C56 C57 136.1(15) . . . . ?
N4 C55 C56 C61 -52.1(18) . . . . ?
C51 C52 C53 C48 1.7(19) . . . . ?
C51 C50 C49 C48 -9(2) . . . . ?
C59 C58 C57 C56 4(2) . . . . ?
C59 C60 C61 C56 -2(2) . . . . ?
C44 C43 C46 O10 5.3(14) . . . . ?
C44 C43 C46 O9 -175.7(9) . . . . ?
C44 C43 C42 C41 -12.1(19) . . . . ?
C44 C45 C40 C41 3(2) . . . . ?
C44 C45 C40 C39 172.9(14) . . . . ?
C32 C31 C30 C29 -3.3(17) . . . . ?
C32 C33 C34 C29 2.1(18) . . . . ?
C18 C13 C12 N1 -130.3(11) . . . . ?
C18 C13 C14 C15 -8(2) . . . . ?
C18 C17 C16 C19 -179.3(10) . . . . ?
C18 C17 C16 C15 0.4(18) . . . . ?
C25 C26 C21 C22 8(2) . . . . ?
C25 C26 C21 C20 -169.2(12) . . . . ?
C25 C24 C27 O5 -7.2(15) . . . . ?
C25 C24 C27 O6 171.1(10) . . . . ?
C25 C24 C23 C22 0.7(19) . . . . ?
C31 C32 C33 C34 -3.6(17) . . . . ?
C31 C32 C35 O7 0.8(15) . . . . ?
C31 C32 C35 O8 -176.7(10) . . . . ?
C8 C9 C10 C5 -2.3(18) . . . . ?
C68 C69 C64 C63 170.3(13) . . . . ?
C68 C69 C64 C65 4(2) . . . . ?
C68 C67 C66 C65 10(2) . . . . ?
C52 C51 C50 C49 6.6(18) . . . . ?
C52 C53 C48 C49 -3.4(18) . . . . ?
C52 C53 C48 C47 173.7(12) . . . . ?
C69 C68 C67 C70 -176.2(11) . . . . ?
C69 C68 C67 C66 -4.1(19) . . . . ?
C69 C64 C63 N4 143.5(15) . . . . ?
C69 C64 C65 C66 1(3) . . . . ?
C26 C25 C24 C27 174.1(10) . . . . ?
C26 C25 C24 C23 -3.2(17) . . . . ?
C26 C21 C20 N2 -140.5(12) . . . . ?
C58 C59 C62 O13 6.7(16) . . . . ?
C58 C59 C62 O14 -171.1(12) . . . . ?
C58 C59 C60 C61 -6(2) . . . . ?
C58 C57 C56 C55 160.9(13) . . . . ?
C58 C57 C56 C61 -11(2) . . . . ?
C46 C43 C44 C45 -173.5(10) . . . . ?
C46 C43 C42 C41 169.1(12) . . . . ?
C70 C67 C66 C65 -178.3(14) . . . . ?
C19 C16 C15 C14 178.1(12) . . . . ?
C24 C25 C26 C21 -0.9(18) . . . . ?
C11 C8 C9 C10 176.4(10) . . . . ?
C11 C8 C7 C6 -174.4(12) . . . . ?
C42 C43 C44 C45 7.6(16) . . . . ?
C42 C43 C46 O10 -175.9(11) . . . . ?
C42 C43 C46 O9 3.2(15) . . . . ?
C9 C8 C11 O2 -9.8(16) . . . . ?
C9 C8 C11 O1 173.9(11) . . . . ?
C9 C8 C7 C6 5(2) . . . . ?
C9 C10 C5 C4 -169.5(10) . . . . ?
C9 C10 C5 C6 5.1(18) . . . . ?
C33 C32 C31 C30 4.3(16) . . . . ?
C33 C32 C35 O7 176.2(10) . . . . ?
C33 C32 C35 O8 -1.3(16) . . . . ?
C33 C34 C29 C28 176.9(10) . . . . ?
C33 C34 C29 C30 -1.1(18) . . . . ?
C53 C48 C47 N3 132.4(12) . . . . ?
C50 C51 C52 C53 -3.0(17) . . . . ?
C50 C49 C48 C53 7.1(19) . . . . ?
C50 C49 C48 C47 -170.2(12) . . . . ?
C35 C32 C31 C30 179.8(10) . . . . ?
C35 C32 C33 C34 -179.2(11) . . . . ?
C10 C5 C4 N1 -142.5(11) . . . . ?
C10 C5 C6 C7 -3(2) . . . . ?
C13 C18 C17 C16 -2.8(17) . . . . ?
C27 C24 C23 C22 -176.6(12) . . . . ?
C62 C59 C58 C57 -171.5(11) . . . . ?
C62 C59 C60 C61 170.9(13) . . . . ?
C45 C40 C41 C42 -7(2) . . . . ?
C45 C40 C39 N3 142.8(14) . . . . ?
C17 C18 C13 C12 -175.8(10) . . . . ?
C17 C18 C13 C14 6.2(18) . . . . ?
C17 C16 C15 C14 -2(2) . . . . ?
C28 N2 C3 C2 67.5(12) . . . . ?
C28 N2 C20 C21 -164.5(11) . . . . ?
C28 C29 C30 C31 -176.3(10) . . . . ?
C34 C29 C30 C31 1.7(17) . . . . ?
C16 C15 C14 C13 6(2) . . . . ?
C57 C56 C61 C60 10(2) . . . . ?
C67 C68 C69 C64 -2.7(19) . . . . ?
C67 C66 C65 C64 -8(3) . . . . ?
C22 C21 C20 N2 42.4(19) . . . . ?
C21 C22 C23 C24 6(2) . . . . ?
C23 C24 C27 O5 170.0(10) . . . . ?
C23 C24 C27 O6 -11.7(16) . . . . ?
C23 C22 C21 C26 -10(2) . . . . ?
C23 C22 C21 C20 166.9(13) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C49 C48 C47 N3 -50.7(15) . . . . ?
C55 N4 C63 C64 -67.4(14) . . . . ?
C55 N4 C38 C37 164.9(11) . . . . ?
C55 C56 C61 C60 -163.1(15) . . . . ?
C4 N1 C12 C13 73.2(13) . . . . ?
C4 N1 C1 C2 -162.1(10) . . . . ?
C4 C5 C6 C7 171.7(12) . . . . ?
C3 N2 C28 C29 -165.7(10) . . . . ?
C3 N2 C20 C21 73.1(13) . . . . ?
C3 C2 C1 N1 -160.2(9) . . . . ?
C12 N1 C4 C5 -167.0(10) . . . . ?
C12 N1 C1 C2 77.7(12) . . . . ?
C12 C13 C14 C15 174.4(13) . . . . ?
C1 N1 C4 C5 76.1(12) . . . . ?
C1 N1 C12 C13 -167.7(10) . . . . ?
C1 C2 C3 N2 68.7(13) . . . . ?
C41 C40 C39 N3 -48(2) . . . . ?
C47 N3 C36 C37 -66.8(14) . . . . ?
C47 N3 C39 C40 165.1(11) . . . . ?
C6 C5 C4 N1 42.8(16) . . . . ?
C36 N3 C47 C48 166.8(10) . . . . ?
C36 N3 C39 C40 -68.5(15) . . . . ?
C36 C37 C38 N4 165.7(11) . . . . ?
C63 N4 C55 C56 169.7(11) . . . . ?
C63 N4 C38 C37 -78.6(14) . . . . ?
C63 C64 C65 C66 -165.0(16) . . . . ?
C39 N3 C47 C48 -72.6(13) . . . . ?
C39 N3 C36 C37 170.1(11) . . . . ?
C39 C40 C41 C42 -177.0(14) . . . . ?
C20 N2 C28 C29 71.1(12) . . . . ?
C20 N2 C3 C2 -173.8(10) . . . . ?
C60 C59 C58 C57 5.8(18) . . . . ?
C60 C59 C62 O13 -170.5(12) . . . . ?
C60 C59 C62 O14 11.7(18) . . . . ?
C14 C13 C12 N1 47.5(17) . . . . ?
C7 C8 C11 O2 169.3(11) . . . . ?
C7 C8 C11 O1 -6.9(16) . . . . ?
C7 C8 C9 C10 -2.7(18) . . . . ?
C38 N4 C55 C56 -71.3(15) . . . . ?
C38 N4 C63 C64 170.8(11) . . . . ?
C65 C64 C63 N4 -51(2) . . . . ?

_platon_squeeze_details          
'(replace by semicolon in column 1 when used as .sqf)'
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
_platon_squeeze_void_content
1 0.005 -0.006 0.001 11036 2465 ' '

_olex2_submission_special_instructions 'No special instructions were received'
