# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_CuCMP1_SQ
_database_code_depnum_ccdc_archive 'CCDC 1828624'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H187 Cu7 N30 O96 P4'
_chemical_formula_weight         4010.52

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

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

_cell_length_a                   15.3831(8)
_cell_length_b                   35.7449(18)
_cell_length_c                   16.8107(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.964(3)
_cell_angle_gamma                90
_cell_volume                     9209.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9610
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      24.05

_exptl_crystal_description       prism
_exptl_crystal_colour            light-blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             4152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.933
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            191551
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.343
_diffrn_reflns_theta_max         26.206
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             36589
_reflns_number_gt                25086
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1007P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 x determined using 9466 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.047(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         36589
_refine_ls_number_parameters     1686
_refine_ls_number_restraints     787
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1751
_refine_ls_wR_factor_gt          0.1639
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.021
_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_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
Cu1 Cu -0.42298(7) 1.62135(5) 0.34650(6) 0.0299(3) Uani 1 1 d . . . . .
Cu2 Cu -0.17684(7) 1.61503(5) 0.52472(6) 0.0302(3) Uani 1 1 d . . . . .
Cu3 Cu -0.27334(7) 1.58777(5) 0.23273(6) 0.0279(2) Uani 1 1 d . . . . .
Cu4 Cu -0.06776(7) 1.59793(5) 0.27408(6) 0.0303(3) Uani 1 1 d . . . . .
Cu5 Cu -0.17724(7) 1.56175(5) -0.00953(6) 0.0304(3) Uani 1 1 d . . . . .
Cu6 Cu 0.06546(8) 1.53952(6) 0.18718(10) 0.0663(5) Uani 1 1 d . . . . .
Cu7 Cu -0.35788(7) 1.33862(5) 0.80278(6) 0.0263(2) Uani 1 1 d . . . . .
O1W O -0.4941(4) 1.6545(2) 0.4317(4) 0.0445(17) Uani 1 1 d . . . . .
O2W O -0.3110(4) 1.63083(19) 0.5566(4) 0.0374(15) Uani 1 1 d . . . . .
O3W O -0.0519(5) 1.5327(3) -0.0468(4) 0.061(2) Uani 1 1 d . . . . .
O4W O 0.1568(7) 1.5087(3) 0.1168(7) 0.105(4) Uani 1 1 d . U . . .
P1 P -0.30198(16) 1.56093(8) 0.41033(13) 0.0308(5) Uani 1 1 d . . . . .
O1 O -0.3829(4) 1.58404(18) 0.4296(4) 0.0358(15) Uani 1 1 d . . . . .
O2 O -0.2187(4) 1.57593(18) 0.4510(3) 0.0334(14) Uani 1 1 d . . . . .
O3 O -0.2998(4) 1.55494(18) 0.3191(3) 0.0363(15) Uani 1 1 d . . . . .
O4 O -0.3097(4) 1.52054(18) 0.4515(4) 0.0404(16) Uani 1 1 d . . . . .
P2 P -0.22058(14) 1.65145(7) 0.35899(13) 0.0257(5) Uani 1 1 d . . . . .
O5 O -0.3200(4) 1.65267(17) 0.3661(3) 0.0312(14) Uani 1 1 d . . . . .
O6 O -0.1662(4) 1.65108(18) 0.4388(4) 0.0332(14) Uani 1 1 d . . . . .
O7 O -0.1975(4) 1.62159(16) 0.2990(3) 0.0292(13) Uani 1 1 d . . . . .
O8 O -0.1916(4) 1.68952(17) 0.3152(3) 0.0301(13) Uani 1 1 d . . . . .
P3 P -0.13552(15) 1.52482(8) 0.16604(13) 0.0292(5) Uani 1 1 d . . . . .
O9 O -0.1426(4) 1.56086(17) 0.2139(3) 0.0302(13) Uani 1 1 d . . . . .
O10 O -0.1812(4) 1.52804(17) 0.0823(3) 0.0304(14) Uani 1 1 d . . . . .
O11 O -0.0438(4) 1.5096(2) 0.1700(5) 0.0486(19) Uani 1 1 d . . . . .
O12 O -0.1912(4) 1.49533(17) 0.2132(4) 0.0347(15) Uani 1 1 d . . . . .
P4 P -0.02776(19) 1.60779(10) 0.09533(16) 0.0498(8) Uani 1 1 d . . . . .
O13 O -0.0415(4) 1.62440(19) 0.1759(4) 0.0371(15) Uani 1 1 d . . . . .
O14 O -0.1116(5) 1.6036(2) 0.0410(4) 0.058(2) Uani 1 1 d . . . . .
O15 O 0.0280(5) 1.5725(3) 0.1000(5) 0.063(2) Uani 1 1 d . . . . .
O16 O 0.0333(6) 1.6378(3) 0.0532(5) 0.084(3) Uani 1 1 d . . . . .
N1 N -0.45956(2) 1.64997(2) 0.24516(2) 0.0314(17) Uani 1 1 d . . . . .
N2 N -0.51988(4) 1.58580(3) 0.30009(6) 0.0328(17) Uani 1 1 d . . . . .
C1 C -0.42925(2) 1.68222(2) 0.21756(3) 0.041(2) Uani 1 1 d . . . . .
H1A H -0.3845 1.6948 0.2495 0.049 Uiso 1 1 calc R U . . .
C2 C -0.4593(7) 1.6984(3) 0.1448(6) 0.045(3) Uani 1 1 d . . . . .
H2A H -0.4354 1.7214 0.1287 0.054 Uiso 1 1 calc R U . . .
C3 C -0.5239(7) 1.6809(3) 0.0966(6) 0.049(3) Uani 1 1 d . . . . .
H3A H -0.5441 1.6918 0.0469 0.059 Uiso 1 1 calc R U . . .
C4 C -0.5605(6) 1.6465(3) 0.1205(6) 0.041(2) Uani 1 1 d . . . . .
C5 C -0.6274(7) 1.6251(4) 0.0792(6) 0.057(3) Uani 1 1 d . . . . .
H5A H -0.6518 1.6337 0.0287 0.068 Uiso 1 1 calc R U . . .
C6 C -0.6587(6) 1.5921(4) 0.1093(6) 0.050(3) Uani 1 1 d . . . . .
H6A H -0.7045 1.5790 0.0796 0.060 Uiso 1 1 calc R U . . .
C7 C -0.6237(6) 1.5775(3) 0.1837(6) 0.040(2) Uani 1 1 d . . . . .
C8 C -0.6505(6) 1.5433(3) 0.2157(6) 0.043(2) Uani 1 1 d . . . . .
H8A H -0.6949 1.5287 0.1878 0.051 Uiso 1 1 calc R U . . .
C9 C -0.6110(6) 1.5313(3) 0.2885(7) 0.043(2) Uani 1 1 d . . . . .
H9A H -0.6267 1.5081 0.3109 0.052 Uiso 1 1 calc R U . . .
C10 C -0.5472(6) 1.5544(3) 0.3281(6) 0.037(2) Uani 1 1 d . . . . .
H10A H -0.5221 1.5464 0.3790 0.045 Uiso 1 1 calc R U . . .
C11 C -0.5579(5) 1.5975(3) 0.2290(5) 0.035(2) Uani 1 1 d . . . . .
C12 C -0.5249(6) 1.6320(3) 0.1989(6) 0.034(2) Uani 1 1 d . . . . .
N3 N -0.09896(2) 1.64731(2) 0.59831(2) 0.0315(17) Uani 1 1 d . . . . .
N4 N -0.15434(4) 1.57688(4) 0.61560(5) 0.0361(19) Uani 1 1 d . . . . .
C13 C -0.07149(2) 1.68225(2) 0.58973(2) 0.035(2) Uani 1 1 d . . . . .
H13A H -0.0947 1.6961 0.5446 0.042 Uiso 1 1 calc R U . . .
C14 C -0.0107(6) 1.6995(3) 0.6434(6) 0.043(2) Uani 1 1 d . . . . .
H14A H 0.0067 1.7245 0.6340 0.052 Uiso 1 1 calc R U . . .
C15 C 0.0236(7) 1.6814(3) 0.7077(7) 0.053(3) Uani 1 1 d . . . . .
H15A H 0.0647 1.6937 0.7442 0.064 Uiso 1 1 calc R U . . .
C16 C -0.0008(7) 1.6439(3) 0.7223(6) 0.051(3) Uani 1 1 d . . . . .
C17 C 0.0291(7) 1.6210(4) 0.7899(6) 0.049(3) Uani 1 1 d . . . . .
H17A H 0.0719 1.6308 0.8284 0.059 Uiso 1 1 calc R U . . .
C18 C -0.0015(7) 1.5864(4) 0.8005(6) 0.053(3) Uani 1 1 d . . . . .
H18A H 0.0188 1.5724 0.8465 0.064 Uiso 1 1 calc R U . . .
C19 C -0.0663(7) 1.5698(4) 0.7410(6) 0.049(3) Uani 1 1 d . . . . .
C20 C -0.1018(7) 1.5339(3) 0.7472(6) 0.049(3) Uani 1 1 d . . . . .
H20A H -0.0858 1.5194 0.7936 0.059 Uiso 1 1 calc R U . . .
C21 C -0.1589(7) 1.5189(4) 0.6884(6) 0.052(3) Uani 1 1 d . . . . .
H21A H -0.1808 1.4942 0.6912 0.063 Uiso 1 1 calc R U . . .
C22 C -0.1832(7) 1.5432(3) 0.6227(6) 0.042(2) Uani 1 1 d . . . . .
H22A H -0.2234 1.5339 0.5813 0.050 Uiso 1 1 calc R U . . .
C23 C -0.0950(6) 1.5912(3) 0.6765(5) 0.035(2) Uani 1 1 d . . . . .
C24 C -0.0659(6) 1.6282(3) 0.6657(5) 0.039(2) Uani 1 1 d . . . . .
N5 N -0.28078(2) 1.62529(2) 0.14148(2) 0.0319(17) Uani 1 1 d . . . . .
N6 N -0.36160(4) 1.56055(3) 0.15878(5) 0.0341(18) Uani 1 1 d . . . . .
C25 C -0.24015(2) 1.65783(2) 0.13279(3) 0.050(3) Uani 1 1 d . . . . .
H25A H -0.2007 1.6659 0.1760 0.060 Uiso 1 1 calc R U . . .
C26 C -0.2504(6) 1.6809(3) 0.0664(6) 0.041(2) Uani 1 1 d . . . . .
H26A H -0.2173 1.7032 0.0636 0.050 Uiso 1 1 calc R U . . .
C27 C -0.3112(7) 1.6704(3) 0.0035(6) 0.045(3) Uani 1 1 d . . . . .
H27A H -0.3204 1.6857 -0.0426 0.054 Uiso 1 1 calc R U . . .
C28 C -0.3590(6) 1.6365(3) 0.0093(6) 0.040(2) Uani 1 1 d . . . . .
C29 C -0.4254(6) 1.6233(4) -0.0495(6) 0.043(3) Uani 1 1 d . . . . .
H29A H -0.4395 1.6377 -0.0963 0.052 Uiso 1 1 calc R U . . .
C30 C -0.4671(7) 1.5917(3) -0.0397(6) 0.047(3) Uani 1 1 d . . . . .
H30A H -0.5111 1.5842 -0.0796 0.056 Uiso 1 1 calc R U . . .
C31 C -0.4485(6) 1.5676(3) 0.0299(6) 0.046(3) Uani 1 1 d . . . . .
C32 C -0.4924(6) 1.5335(3) 0.0458(6) 0.050(3) Uani 1 1 d . . . . .
H32A H -0.5387 1.5249 0.0094 0.060 Uiso 1 1 calc R U . . .
C33 C -0.4676(6) 1.5128(3) 0.1146(6) 0.040(2) Uani 1 1 d . . . . .
H33A H -0.4940 1.4894 0.1247 0.048 Uiso 1 1 calc R U . . .
C34 C -0.4001(6) 1.5285(3) 0.1696(5) 0.035(2) Uani 1 1 d . . . . .
H34A H -0.3825 1.5147 0.2166 0.041 Uiso 1 1 calc R U . . .
C35 C -0.3864(5) 1.5807(3) 0.0910(5) 0.038(2) Uani 1 1 d . . . . .
C36 C -0.3401(6) 1.6150(3) 0.0792(5) 0.033(2) Uani 1 1 d . . . . .
N7 N 0.00163(2) 1.63591(2) 0.33879(2) 0.0376(19) Uani 1 1 d . . . . .
N8 N -0.04290(4) 1.56606(4) 0.37320(6) 0.0379(19) Uani 1 1 d . . . . .
C37 C 0.02457(2) 1.67190(2) 0.32106(3) 0.037(2) Uani 1 1 d . . . . .
H37A H 0.0087 1.6812 0.2689 0.045 Uiso 1 1 calc R U . . .
C38 C 0.0703(6) 1.6954(3) 0.3765(6) 0.044(3) Uani 1 1 d . . . . .
H38A H 0.0811 1.7208 0.3641 0.053 Uiso 1 1 calc R U . . .
C39 C 0.1002(6) 1.6801(3) 0.4520(7) 0.050(3) Uani 1 1 d . . . . .
H39A H 0.1329 1.6954 0.4900 0.059 Uiso 1 1 calc R U . . .
C40 C 0.0827(6) 1.6436(3) 0.4712(6) 0.038(2) Uani 1 1 d . . . . .
C41 C 0.1076(6) 1.6259(4) 0.5497(6) 0.050(3) Uani 1 1 d . . . . .
H41A H 0.1391 1.6399 0.5905 0.060 Uiso 1 1 calc R U . . .
C42 C 0.0861(6) 1.5899(3) 0.5639(6) 0.045(3) Uani 1 1 d . . . . .
H42A H 0.1080 1.5785 0.6126 0.054 Uiso 1 1 calc R U . . .
C43 C 0.0316(6) 1.5688(3) 0.5079(5) 0.040(3) Uani 1 1 d . . . . .
C44 C 0.0036(7) 1.5314(3) 0.5205(6) 0.045(3) Uani 1 1 d . . . . .
H44A H 0.0215 1.5190 0.5692 0.054 Uiso 1 1 calc R U . . .
C45 C -0.0499(6) 1.5127(3) 0.4618(6) 0.043(2) Uani 1 1 d . . . . .
H45A H -0.0683 1.4878 0.4704 0.052 Uiso 1 1 calc R U . . .
C46 C -0.0769(7) 1.5317(3) 0.3879(6) 0.046(3) Uani 1 1 d . . . . .
H46A H -0.1180 1.5204 0.3498 0.055 Uiso 1 1 calc R U . . .
C47 C 0.0066(6) 1.5844(3) 0.4318(5) 0.037(2) Uani 1 1 d . . . . .
C48 C 0.0324(6) 1.6213(3) 0.4146(5) 0.035(2) Uani 1 1 d . . . . .
N9 N -0.20591(2) 1.59475(2) -0.10459(2) 0.0285(16) Uani 1 1 d . . . . .
N10 N -0.27417(4) 1.53095(3) -0.06631(5) 0.0316(17) Uani 1 1 d . . . . .
C49 C -0.17025(2) 1.62808(2) -0.12459(2) 0.035(2) Uani 1 1 d . . . . .
H49A H -0.1211 1.6373 -0.0923 0.042 Uiso 1 1 calc R U . . .
C50 C -0.2030(6) 1.6493(3) -0.1906(5) 0.038(2) Uani 1 1 d . . . . .
H50A H -0.1809 1.6737 -0.1982 0.045 Uiso 1 1 calc R U . . .
C51 C -0.2662(6) 1.6352(3) -0.2439(6) 0.037(2) Uani 1 1 d . . . . .
H51A H -0.2845 1.6488 -0.2909 0.045 Uiso 1 1 calc R U . . .
C52 C -0.3034(6) 1.6012(3) -0.2297(5) 0.033(2) Uani 1 1 d . . . . .
C53 C -0.3783(7) 1.5843(3) -0.2783(6) 0.047(3) Uani 1 1 d . . . . .
H53A H -0.4018 1.5967 -0.3253 0.057 Uiso 1 1 calc R U . . .
C54 C -0.4139(6) 1.5516(3) -0.2571(6) 0.039(2) Uani 1 1 d . . . . .
H54A H -0.4612 1.5414 -0.2901 0.047 Uiso 1 1 calc R U . . .
C55 C -0.3810(6) 1.5313(3) -0.1835(5) 0.032(2) Uani 1 1 d . . . . .
C56 C -0.4181(6) 1.4984(2) -0.1526(5) 0.033(2) Uani 1 1 d . . . . .
H56A H -0.4672 1.4870 -0.1811 0.039 Uiso 1 1 calc R U . . .
C57 C -0.3842(7) 1.4831(3) -0.0831(6) 0.042(2) Uani 1 1 d . . . . .
H57A H -0.4083 1.4607 -0.0637 0.051 Uiso 1 1 calc R U . . .
C58 C -0.3140(6) 1.5002(2) -0.0402(6) 0.034(2) Uani 1 1 d . . . . .
H58A H -0.2930 1.4899 0.0098 0.040 Uiso 1 1 calc R U . . .
C59 C -0.3100(6) 1.5465(2) -0.1371(5) 0.0288(19) Uani 1 1 d . . . . .
C60 C -0.2706(6) 1.5813(3) -0.1584(5) 0.034(2) Uani 1 1 d . . . . .
N11 N 0.14844(2) 1.57813(2) 0.24285(2) 0.062(3) Uiso 1 1 d . . . . .
N12 N 0.10456(4) 1.50816(5) 0.28435(7) 0.072(3) Uiso 1 1 d . . . . .
C61 C 0.16739(2) 1.60834(2) 0.22493(3) 0.085(4) Uiso 1 1 d . . . . .
H61A H 0.1450 1.6143 0.1720 0.102 Uiso 1 1 calc R U . . .
C62 C 0.2200(13) 1.6415(6) 0.2655(12) 0.117(6) Uiso 1 1 d . . . . .
H62A H 0.2280 1.6664 0.2479 0.140 Uiso 1 1 calc R U . . .
C63 C 0.2496(12) 1.6246(6) 0.3309(12) 0.111(6) Uiso 1 1 d . . . . .
H63A H 0.2891 1.6413 0.3591 0.133 Uiso 1 1 calc R U . . .
C64 C 0.2470(13) 1.5852(6) 0.3864(12) 0.115(6) Uiso 1 1 d . . . . .
C65 C 0.2658(10) 1.5593(5) 0.4539(9) 0.081(4) Uiso 1 1 d . . . . .
H65A H 0.3058 1.5692 0.4948 0.097 Uiso 1 1 calc R U . . .
C66 C 0.2451(13) 1.5333(6) 0.4659(13) 0.118(6) Uiso 1 1 d . . . . .
H66A H 0.2644 1.5232 0.5167 0.141 Uiso 1 1 calc R U . . .
C68 C 0.1888(12) 1.5095(5) 0.4132(11) 0.098(5) Uiso 1 1 d . . . . .
C67 C 0.1666(13) 1.4792(6) 0.4266(13) 0.116(6) Uiso 1 1 d . . . . .
H67A H 0.1861 1.4690 0.4772 0.139 Uiso 1 1 calc R U . . .
C69 C 0.1087(10) 1.4544(5) 0.3698(10) 0.090(5) Uiso 1 1 d . . . . .
H69A H 0.0925 1.4292 0.3790 0.108 Uiso 1 1 calc R U . . .
C70 C 0.0837(11) 1.4763(5) 0.3005(10) 0.090(5) Uiso 1 1 d . . . . .
H70A H 0.0452 1.4643 0.2612 0.108 Uiso 1 1 calc R U . . .
C71 C 0.1591(11) 1.5258(5) 0.3422(10) 0.088(5) Uiso 1 1 d . . . . .
C72 C 0.1768(10) 1.5660(5) 0.3105(9) 0.086(4) Uiso 1 1 d . . . . .
N1A N -0.35156(5) 1.41656(2) 0.62192(5) 0.0384(16) Uani 1 1 d . U . . .
C2A C -0.34066(11) 1.38644(5) 0.67263(11) 0.040(2) Uani 1 1 d . U . . .
O2A O -0.2828(2) 1.36252(11) 0.6657(2) 0.0464(17) Uani 1 1 d . U . . .
N3A N -0.3977(2) 1.38324(11) 0.7339(2) 0.0367(16) Uani 1 1 d . U . . .
C4A C -0.4588(2) 1.40963(11) 0.7389(2) 0.0378(19) Uani 1 1 d . U . . .
N4A N -0.5110(2) 1.40479(11) 0.7988(2) 0.049(2) Uani 1 1 d . U . . .
H4AA H -0.5033 1.3854 0.8308 0.059 Uiso 1 1 calc R U . . .
H4AB H -0.5526 1.4210 0.8057 0.059 Uiso 1 1 calc R U . . .
C5A C -0.4706(2) 1.44054(11) 0.6874(2) 0.043(2) Uani 1 1 d . U . . .
H5AA H -0.5149 1.4586 0.6934 0.051 Uiso 1 1 calc R U . . .
C6A C -0.4139(2) 1.44349(11) 0.6271(2) 0.044(2) Uani 1 1 d . U . . .
H6AA H -0.4187 1.4638 0.5904 0.053 Uiso 1 1 calc R U . . .
O1'A O -0.2864(5) 1.45447(19) 0.5263(4) 0.0500(18) Uani 1 1 d . U . . .
C1'A C -0.28697(8) 1.41779(4) 0.55746(8) 0.0404(19) Uani 1 1 d . U . . .
H1'A H -0.2272 1.4108 0.5810 0.048 Uiso 1 1 calc R U . . .
C2'A C -0.3162(9) 1.3911(3) 0.4874(6) 0.053(2) Uani 1 1 d . U . . .
H2'A H -0.3537 1.3704 0.5054 0.063 Uiso 1 1 calc R U . . .
O2'A O -0.2434(6) 1.3768(2) 0.4514(4) 0.064(2) Uani 1 1 d . U . . .
H2'B H -0.2525 1.3784 0.4015 0.096 Uiso 1 1 calc R U . . .
C3'A C -0.3694(8) 1.4183(3) 0.4321(6) 0.046(2) Uani 1 1 d . U . . .
H3'A H -0.4278 1.4226 0.4524 0.055 Uiso 1 1 calc R U . . .
O3'A O -0.3805(5) 1.4061(2) 0.3497(4) 0.0506(18) Uani 1 1 d . U . . .
H3'B H -0.3328 1.3982 0.3358 0.076 Uiso 1 1 calc R U . . .
C4'A C -0.3153(8) 1.4545(3) 0.4399(5) 0.045(2) Uani 1 1 d . U . . .
H4'A H -0.2642 1.4532 0.4071 0.054 Uiso 1 1 calc R U . . .
C5'A C -0.3681(7) 1.4903(3) 0.4215(6) 0.040(2) Uani 1 1 d . U . . .
H5'A H -0.3835 1.4929 0.3633 0.047 Uiso 1 1 calc R U . . .
H5'B H -0.4224 1.4902 0.4491 0.047 Uiso 1 1 calc R U . . .
N1B N -0.41436(11) 1.78411(2) 0.27262(4) 0.0371(17) Uani 1 1 d . U . . .
C2B C -0.4821(3) 1.80613(4) 0.23794(11) 0.0299(17) Uani 1 1 d . U . . .
O2B O -0.4688(4) 1.82592(8) 0.1795(2) 0.0388(15) Uani 1 1 d . U . . .
N3B N -0.5612(4) 1.80519(8) 0.2695(2) 0.0354(16) Uani 1 1 d . U . . .
H3BA H -0.6038 1.8192 0.2473 0.042 Uiso 1 1 calc R U . . .
C4B C -0.5767(5) 1.78436(9) 0.3314(2) 0.040(2) Uani 1 1 d . U . . .
N4B N -0.6565(5) 1.78423(9) 0.3610(2) 0.064(3) Uani 1 1 d . U . . .
H4BA H -0.6989 1.7982 0.3387 0.077 Uiso 1 1 calc R U . . .
H4BB H -0.6656 1.7701 0.4024 0.077 Uiso 1 1 calc R U . . .
C5B C -0.5059(5) 1.76138(9) 0.3676(2) 0.044(2) Uani 1 1 d . U . . .
H5BA H -0.5151 1.7461 0.4123 0.053 Uiso 1 1 calc R U . . .
C6B C -0.4314(5) 1.76166(9) 0.3396(2) 0.047(2) Uani 1 1 d . U . . .
H6BA H -0.3859 1.7465 0.3640 0.056 Uiso 1 1 calc R U . . .
O1'B O -0.2874(4) 1.75031(18) 0.2539(4) 0.0386(14) Uani 1 1 d . U . . .
C1'B C -0.33156(18) 1.78537(3) 0.23888(7) 0.047(2) Uani 1 1 d . U . . .
H1'B H -0.3417 1.7893 0.1799 0.057 Uiso 1 1 calc R U . . .
C2'B C -0.2682(7) 1.8171(3) 0.2761(8) 0.058(3) Uani 1 1 d . U . . .
H2'C H -0.3004 1.8385 0.2981 0.069 Uiso 1 1 calc R U . . .
O2'B O -0.2112(6) 1.8287(3) 0.2159(6) 0.086(3) Uani 1 1 d . U . . .
H2'D H -0.1777 1.8457 0.2347 0.129 Uiso 1 1 calc R U . . .
C3'B C -0.2127(8) 1.7947(3) 0.3421(7) 0.051(2) Uani 1 1 d . U . . .
H3'C H -0.2470 1.7917 0.3896 0.061 Uiso 1 1 calc R U . . .
O3'B O -0.1317(5) 1.8110(2) 0.3664(5) 0.061(2) Uani 1 1 d . U . . .
H3'D H -0.1051 1.7977 0.4017 0.092 Uiso 1 1 calc R U . . .
C4'B C -0.2029(6) 1.7564(3) 0.3023(6) 0.0352(18) Uani 1 1 d . U . . .
H4'B H -0.1538 1.7569 0.2670 0.042 Uiso 1 1 calc R U . . .
C5'B C -0.1923(6) 1.7244(2) 0.3590(6) 0.033(2) Uani 1 1 d . U . . .
H5'C H -0.1370 1.7272 0.3932 0.040 Uiso 1 1 calc R U . . .
H5'D H -0.2410 1.7243 0.3939 0.040 Uiso 1 1 calc R U . . .
N1C N -0.28543(7) 1.40443(2) 0.00136(6) 0.0263(14) Uani 1 1 d . U . . .
C2C C -0.32725(17) 1.38084(4) -0.05824(14) 0.0308(18) Uani 1 1 d . U . . .
O2C O -0.4010(3) 1.36752(7) -0.0520(2) 0.0347(14) Uani 1 1 d . U . . .
N3C N -0.2809(3) 1.37351(7) -0.1240(2) 0.0325(16) Uani 1 1 d . U . . .
H3CA H -0.3053 1.3590 -0.1618 0.039 Uiso 1 1 calc R U . . .
C4C C -0.2013(3) 1.38726(8) -0.1332(3) 0.043(2) Uani 1 1 d . U . . .
N4C N -0.1638(3) 1.37861(8) -0.1971(3) 0.072(3) Uani 1 1 d . U . . .
H4CA H -0.1907 1.3640 -0.2334 0.087 Uiso 1 1 calc R U . . .
H4CB H -0.1116 1.3874 -0.2040 0.087 Uiso 1 1 calc R U . . .
C5C C -0.1646(3) 1.41069(8) -0.0701(3) 0.049(3) Uani 1 1 d . U . . .
H5CA H -0.1083 1.4211 -0.0738 0.059 Uiso 1 1 calc R U . . .
C6C C -0.2073(3) 1.41833(8) -0.0061(3) 0.042(2) Uani 1 1 d . U . . .
H6CA H -0.1808 1.4340 0.0347 0.050 Uiso 1 1 calc R U . . .
O1'C O -0.3010(4) 1.44435(17) 0.1116(3) 0.0342(14) Uani 1 1 d . U . . .
C1'C C -0.33756(12) 1.41193(2) 0.07238(9) 0.0323(18) Uani 1 1 d . U . . .
H1'C H -0.4001 1.4166 0.0536 0.039 Uiso 1 1 calc R U . . .
C2'C C -0.3313(7) 1.3799(3) 0.1355(5) 0.041(2) Uani 1 1 d . U . . .
H2'E H -0.3213 1.3552 0.1099 0.049 Uiso 1 1 calc R U . . .
O2'C O -0.4056(5) 1.3792(2) 0.1757(4) 0.0553(19) Uani 1 1 d . U . . .
H2'F H -0.3939 1.3868 0.2226 0.083 Uiso 1 1 calc R U . . .
C3'C C -0.2525(7) 1.3914(3) 0.1913(5) 0.042(2) Uani 1 1 d . U . . .
H3'E H -0.1986 1.3849 0.1650 0.050 Uiso 1 1 calc R U . . .
O3'C O -0.2450(5) 1.37665(19) 0.2672(4) 0.0495(18) Uani 1 1 d . U . . .
H3'F H -0.2850 1.3851 0.2930 0.074 Uiso 1 1 calc R U . . .
C4'C C -0.2626(7) 1.4349(3) 0.1905(5) 0.0360(19) Uani 1 1 d . U . . .
H4'C H -0.3028 1.4426 0.2312 0.043 Uiso 1 1 calc R U . . .
C5'C C -0.1749(7) 1.4556(3) 0.2060(6) 0.040(2) Uani 1 1 d . U . . .
H5'E H -0.1433 1.4462 0.2558 0.048 Uiso 1 1 calc R U . . .
H5'F H -0.1383 1.4510 0.1614 0.048 Uiso 1 1 calc R U . . .
N1D N -0.19712(6) 1.25107(2) 0.87191(4) 0.052(2) Uani 1 1 d . U . . .
C2D C -0.24030(15) 1.28116(5) 0.83752(11) 0.0372(19) Uani 1 1 d . U . . .
O2D O -0.2129(3) 1.29829(10) 0.7821(2) 0.0407(16) Uani 1 1 d . U . . .
N3D N -0.3167(3) 1.29244(10) 0.8662(2) 0.0309(15) Uani 1 1 d . U . . .
C4D C -0.3485(3) 1.27404(11) 0.9274(2) 0.0347(18) Uani 1 1 d . U . . .
N4D N -0.4232(3) 1.28536(11) 0.9548(2) 0.057(3) Uani 1 1 d . U . . .
H4DA H -0.4513 1.3047 0.9329 0.068 Uiso 1 1 calc R U . . .
H4DB H -0.4442 1.2734 0.9947 0.068 Uiso 1 1 calc R U . . .
C5D C -0.3039(3) 1.24282(11) 0.9632(2) 0.045(2) Uani 1 1 d . U . . .
H5DA H -0.3260 1.2298 1.0063 0.054 Uiso 1 1 calc R U . . .
C6D C -0.2288(3) 1.23235(11) 0.9337(2) 0.048(2) Uani 1 1 d . U . . .
H6DA H -0.1974 1.2115 0.9565 0.057 Uiso 1 1 calc R U . . .
O1'D O -0.0943(6) 1.2010(3) 0.8571(6) 0.081(2) Uani 1 1 d . U . . .
C1'D C -0.11630(10) 1.23932(3) 0.84120(7) 0.079(3) Uani 1 1 d . U . . .
H1'D H -0.1257 1.2416 0.7818 0.095 Uiso 1 1 calc R U . . .
C2'D C -0.0461(9) 1.2625(5) 0.8649(11) 0.092(3) Uani 1 1 d . U . . .
H2'G H -0.0624 1.2888 0.8770 0.110 Uiso 1 1 calc R U . . .
O2'D O 0.0214(7) 1.2584(3) 0.7971(9) 0.121(4) Uani 1 1 d . U . . .
H2'H H 0.0012 1.2693 0.7553 0.181 Uiso 1 1 calc R U . . .
C3'D C 0.0010(13) 1.2421(5) 0.9330(13) 0.118(4) Uani 1 1 d . U . . .
H3'G H -0.0344 1.2429 0.9802 0.141 Uiso 1 1 calc R U . . .
O3'D O 0.0795(9) 1.2443(4) 0.9559(9) 0.139(5) Uani 1 1 d . U . . .
C4'D C 0.0005(12) 1.2049(5) 0.9014(9) 0.102(4) Uani 1 1 d . U . . .
H4'D H 0.0485 1.1999 0.8663 0.122 Uiso 1 1 calc R U . . .
C5'D C -0.0068(14) 1.1731(5) 0.9731(9) 0.114(6) Uani 1 1 d . U . . .
N1N N -0.6775(10) 0.7031(5) 0.4668(11) 0.121(5) Uani 1 1 d D U . . .
O1N O -0.7075(11) 0.7374(5) 0.4944(11) 0.162(6) Uani 1 1 d D U . . .
O2N O -0.6440(9) 0.6983(4) 0.3993(10) 0.130(5) Uani 1 1 d D U . . .
O3N O -0.6805(8) 0.6752(3) 0.5152(8) 0.106(4) Uani 1 1 d D U . . .
N2N N -0.6231(11) 0.2586(5) 1.0217(11) 0.118(5) Uani 1 1 d D U . . .
O4N O -0.5492(9) 0.2407(4) 1.0490(8) 0.120(4) Uani 1 1 d D U . . .
O5N O -0.6314(9) 0.2761(4) 0.9605(9) 0.118(4) Uani 1 1 d D U . . .
O6N O -0.6897(9) 0.2587(4) 1.0668(9) 0.124(4) Uani 1 1 d D U . . .
N3N N -0.4305(15) 0.8480(5) 0.4612(12) 0.135(7) Uani 1 1 d D U . . .
O7N O -0.4922(13) 0.8687(5) 0.4511(10) 0.165(6) Uani 1 1 d D U . . .
O8N O -0.3953(10) 0.8469(4) 0.3994(10) 0.143(5) Uani 1 1 d D U . . .
O9N O -0.4363(12) 0.8239(5) 0.5209(10) 0.164(6) Uani 1 1 d D U . . .
N4N N -0.094(2) 0.3366(13) 1.024(2) 0.269(16) Uani 1 1 d D U . . .
O10N O -0.1702(18) 0.3228(7) 1.0208(15) 0.233(10) Uani 1 1 d D U . . .
O11N O -0.0779(19) 0.3544(9) 1.0972(16) 0.293(14) Uani 1 1 d D U . . .
O12N O -0.032(2) 0.3422(12) 0.9704(18) 0.327(17) Uani 1 1 d D U . . .


_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 O5 1.945(6) . ?
Cu1 O1 1.990(6) . ?
Cu1 N1 2.0248(13) . ?
Cu1 N2 2.0602(16) . ?
Cu1 O1W 2.220(6) . ?
Cu2 O2 1.940(6) . ?
Cu2 O6 1.953(6) . ?
Cu2 N3 2.0101(13) . ?
Cu2 N4 2.0547(18) . ?
Cu2 O2W 2.249(6) . ?
Cu3 O3 1.937(6) . ?
Cu3 O7 1.959(6) . ?
Cu3 N6 2.0109(15) . ?
Cu3 N5 2.0334(14) . ?
Cu3 O9 2.277(6) . ?
Cu4 O13 1.974(6) . ?
Cu4 O9 1.975(6) . ?
Cu4 N7 1.9912(14) . ?
Cu4 N8 2.0272(18) . ?
Cu4 O7 2.241(6) . ?
Cu5 O14 1.959(7) . ?
Cu5 O10 1.963(6) . ?
Cu5 N9 2.0045(13) . ?
Cu5 N10 2.0249(15) . ?
Cu5 O3W 2.322(7) . ?
Cu6 O15 1.929(10) . ?
Cu6 O11 1.992(7) . ?
Cu6 N12 2.029(2) . ?
Cu6 N11 2.0501(16) . ?
Cu6 O4W 2.208(10) . ?
Cu7 N3A 2.034(5) . ?
Cu7 N3D 2.036(4) . ?
Cu7 N3B 2.047(5) 2_446 ?
Cu7 N3C 2.055(4) 1_556 ?
P1 O2 1.498(6) . ?
P1 O1 1.551(7) . ?
P1 O3 1.552(6) . ?
P1 O4 1.610(7) . ?
O4 C5'A 1.468(11) . ?
P2 O6 1.519(6) . ?
P2 O7 1.531(6) . ?
P2 O5 1.545(6) . ?
P2 O8 1.628(6) . ?
O8 C5'B 1.450(11) . ?
P3 O11 1.507(6) . ?
P3 O10 1.522(6) . ?
P3 O9 1.528(6) . ?
P3 O12 1.610(7) . ?
O12 C5'C 1.450(11) . ?
P4 O13 1.511(6) . ?
P4 O14 1.521(8) . ?
P4 O15 1.525(10) . ?
P4 O16 1.628(9) . ?
O16 C5'D 1.39(2) 2_556 ?
N1 C1 1.3413(6) . ?
N1 C12 1.376(9) . ?
N2 C10 1.302(10) . ?
N2 C11 1.351(9) . ?
C1 C2 1.395(10) . ?
C2 C3 1.377(15) . ?
C3 C4 1.425(16) . ?
C4 C5 1.415(16) . ?
C4 C12 1.475(13) . ?
C5 C6 1.387(17) . ?
C6 C7 1.418(15) . ?
C7 C11 1.409(13) . ?
C7 C8 1.412(15) . ?
C8 C9 1.386(15) . ?
C9 C10 1.406(14) . ?
C11 C12 1.442(14) . ?
N3 C13 1.3303(9) . ?
N3 C24 1.380(10) . ?
N4 C22 1.292(11) . ?
N4 C23 1.408(9) . ?
C13 C14 1.386(10) . ?
C14 C15 1.328(15) . ?
C15 C16 1.421(17) . ?
C16 C24 1.433(14) . ?
C16 C17 1.443(15) . ?
C17 C18 1.341(17) . ?
C18 C19 1.473(15) . ?
C19 C23 1.369(14) . ?
C19 C20 1.404(16) . ?
C20 C21 1.372(16) . ?
C21 C22 1.429(14) . ?
C23 C24 1.413(15) . ?
N5 C25 1.3344(6) . ?
N5 C36 1.378(9) . ?
N6 C34 1.310(10) . ?
N6 C35 1.373(10) . ?
C25 C26 1.385(9) . ?
C26 C27 1.400(15) . ?
C27 C28 1.425(15) . ?
C28 C36 1.412(13) . ?
C28 C29 1.438(14) . ?
C29 C30 1.316(16) . ?
C30 C31 1.459(15) . ?
C31 C35 1.420(13) . ?
C31 C32 1.430(16) . ?
C32 C33 1.399(15) . ?
C33 C34 1.443(13) . ?
C35 C36 1.442(14) . ?
N7 C37 1.3735(9) . ?
N7 C48 1.420(9) . ?
N8 C47 1.360(10) . ?
N8 C46 1.364(11) . ?
C37 C38 1.399(9) . ?
C38 C39 1.422(16) . ?
C39 C40 1.374(15) . ?
C40 C48 1.421(13) . ?
C40 C41 1.484(15) . ?
C41 C42 1.353(17) . ?
C42 C43 1.423(14) . ?
C43 C47 1.417(13) . ?
C43 C44 1.426(15) . ?
C44 C45 1.397(15) . ?
C45 C46 1.446(14) . ?
C47 C48 1.414(15) . ?
N9 C49 1.3655(6) . ?
N9 C60 1.374(9) . ?
N10 C58 1.349(9) . ?
N10 C59 1.384(9) . ?
C49 C50 1.401(9) . ?
C50 C51 1.360(13) . ?
C51 C52 1.372(13) . ?
C52 C60 1.448(13) . ?
C52 C53 1.482(13) . ?
C53 C54 1.350(14) . ?
C54 C55 1.485(13) . ?
C55 C59 1.396(12) . ?
C55 C56 1.427(13) . ?
C56 C57 1.353(14) . ?
C57 C58 1.388(13) . ?
C59 C60 1.440(13) . ?
N11 C61 1.1650(8) . ?
N11 C72 1.260(16) . ?
N12 C70 1.222(16) . ?
N12 C71 1.381(17) . ?
C61 C62 1.56(2) . ?
C62 C63 1.30(2) . ?
C63 C64 1.69(3) . ?
C64 C65 1.47(2) . ?
C64 C72 1.74(3) . ?
C65 C66 1.01(2) . ?
C66 C68 1.46(3) . ?
C68 C67 1.16(2) . ?
C68 C71 1.37(2) . ?
C67 C69 1.53(2) . ?
C69 C70 1.43(2) . ?
C71 C72 1.56(2) . ?
N1A C6A 1.367(5) . ?
N1A C2A 1.375(2) . ?
N1A C1'A 1.5329(16) . ?
C2A O2A 1.247(5) . ?
C2A N3A 1.414(5) . ?
N3A C4A 1.339(6) . ?
C4A N4A 1.352(6) . ?
C4A C5A 1.405(7) . ?
C5A C6A 1.397(7) . ?
O1'A C1'A 1.412(7) . ?
O1'A C4'A 1.482(11) . ?
C1'A C2'A 1.553(11) . ?
C2'A O2'A 1.413(14) . ?
C2'A C3'A 1.533(15) . ?
C3'A O3'A 1.448(11) . ?
C3'A C4'A 1.538(14) . ?
C4'A C5'A 1.533(14) . ?
N1B C2B 1.393(3) . ?
N1B C6B 1.425(5) . ?
N1B C1'B 1.439(3) . ?
C2B O2B 1.242(4) . ?
C2B N3B 1.369(7) . ?
N3B C4B 1.319(6) . ?
N3B Cu7 2.047(5) 2_456 ?
C4B N4B 1.364(10) . ?
C4B C5B 1.455(8) . ?
C5B C6B 1.277(10) . ?
O1'B C1'B 1.438(7) . ?
O1'B C4'B 1.488(11) . ?
C1'B C2'B 1.588(12) . ?
C2'B O2'B 1.454(14) . ?
C2'B C3'B 1.562(16) . ?
C3'B O3'B 1.405(13) . ?
C3'B C4'B 1.538(14) . ?
C4'B C5'B 1.488(13) . ?
N1C C6C 1.317(6) . ?
N1C C2C 1.420(2) . ?
N1C C1'C 1.518(2) . ?
C2C O2C 1.242(5) . ?
C2C N3C 1.391(6) . ?
N3C C4C 1.341(7) . ?
N3C Cu7 2.055(4) 1_554 ?
C4C N4C 1.298(8) . ?
C4C C5C 1.429(6) . ?
C5C C6C 1.336(8) . ?
O1'C C1'C 1.425(6) . ?
O1'C C4'C 1.444(11) . ?
C1'C C2'C 1.557(9) . ?
C2'C O2'C 1.377(12) . ?
C2'C C3'C 1.522(15) . ?
C3'C O3'C 1.378(11) . ?
C3'C C4'C 1.563(13) . ?
C4'C C5'C 1.541(14) . ?
N1D C6D 1.360(5) . ?
N1D C2D 1.366(2) . ?
N1D C1'D 1.4490(19) . ?
C2D O2D 1.220(5) . ?
C2D N3D 1.368(6) . ?
N3D C4D 1.349(7) . ?
C4D N4D 1.336(8) . ?
C4D C5D 1.417(7) . ?
C5D C6D 1.349(8) . ?
O1'D C1'D 1.431(8) . ?
O1'D C4'D 1.59(2) . ?
C1'D C2'D 1.392(18) . ?
C2'D C3'D 1.49(2) . ?
C2'D O2'D 1.614(17) . ?
C3'D O3'D 1.24(2) . ?
C3'D C4'D 1.43(2) . ?
C4'D C5'D 1.67(2) . ?
C5'D O16 1.39(2) 2_546 ?
N1N O3N 1.293(16) . ?
N1N O2N 1.298(17) . ?
N1N O1N 1.402(18) . ?
N2N O5N 1.200(16) . ?
N2N O6N 1.326(16) . ?
N2N O4N 1.350(16) . ?
N3N O7N 1.205(18) . ?
N3N O8N 1.212(17) . ?
N3N O9N 1.331(18) . ?
N4N O10N 1.27(2) . ?
N4N O12N 1.38(2) . ?
N4N O11N 1.39(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cu1 O1 93.9(2) . . ?
O5 Cu1 N1 90.86(17) . . ?
O1 Cu1 N1 167.37(19) . . ?
O5 Cu1 N2 166.30(18) . . ?
O1 Cu1 N2 91.30(19) . . ?
N1 Cu1 N2 81.59(5) . . ?
O5 Cu1 O1W 91.3(2) . . ?
O1 Cu1 O1W 92.6(3) . . ?
N1 Cu1 O1W 99.0(2) . . ?
N2 Cu1 O1W 101.14(18) . . ?
O2 Cu2 O6 92.7(3) . . ?
O2 Cu2 N3 162.48(19) . . ?
O6 Cu2 N3 89.58(18) . . ?
O2 Cu2 N4 91.26(19) . . ?
O6 Cu2 N4 165.50(18) . . ?
N3 Cu2 N4 82.55(5) . . ?
O2 Cu2 O2W 94.2(3) . . ?
O6 Cu2 O2W 98.5(2) . . ?
N3 Cu2 O2W 102.67(17) . . ?
N4 Cu2 O2W 95.06(17) . . ?
O3 Cu3 O7 95.8(2) . . ?
O3 Cu3 N6 89.77(18) . . ?
O7 Cu3 N6 170.77(18) . . ?
O3 Cu3 N5 164.4(2) . . ?
O7 Cu3 N5 90.80(17) . . ?
N6 Cu3 N5 82.06(5) . . ?
O3 Cu3 O9 95.4(3) . . ?
O7 Cu3 O9 81.4(2) . . ?
N6 Cu3 O9 105.49(15) . . ?
N5 Cu3 O9 99.58(16) . . ?
O13 Cu4 O9 92.6(3) . . ?
O13 Cu4 N7 89.49(18) . . ?
O9 Cu4 N7 176.51(18) . . ?
O13 Cu4 N8 156.75(19) . . ?
O9 Cu4 N8 95.98(18) . . ?
N7 Cu4 N8 83.11(5) . . ?
O13 Cu4 O7 103.0(2) . . ?
O9 Cu4 O7 82.0(2) . . ?
N7 Cu4 O7 94.85(15) . . ?
N8 Cu4 O7 99.56(15) . . ?
O14 Cu5 O10 100.3(3) . . ?
O14 Cu5 N9 88.0(2) . . ?
O10 Cu5 N9 165.55(18) . . ?
O14 Cu5 N10 162.0(3) . . ?
O10 Cu5 N10 88.01(17) . . ?
N9 Cu5 N10 80.91(5) . . ?
O14 Cu5 O3W 92.8(4) . . ?
O10 Cu5 O3W 91.2(3) . . ?
N9 Cu5 O3W 100.28(19) . . ?
N10 Cu5 O3W 103.0(2) . . ?
O15 Cu6 O11 91.4(3) . . ?
O15 Cu6 N12 175.8(2) . . ?
O11 Cu6 N12 90.5(2) . . ?
O15 Cu6 N11 94.0(2) . . ?
O11 Cu6 N11 155.7(2) . . ?
N12 Cu6 N11 82.82(7) . . ?
O15 Cu6 O4W 93.4(4) . . ?
O11 Cu6 O4W 102.9(3) . . ?
N12 Cu6 O4W 89.8(4) . . ?
N11 Cu6 O4W 100.4(3) . . ?
N3A Cu7 N3D 176.85(16) . . ?
N3A Cu7 N3B 88.97(8) . 2_446 ?
N3D Cu7 N3B 89.03(9) . 2_446 ?
N3A Cu7 N3C 89.70(9) . 1_556 ?
N3D Cu7 N3C 92.37(8) . 1_556 ?
N3B Cu7 N3C 177.70(19) 2_446 1_556 ?
O2 P1 O1 112.6(4) . . ?
O2 P1 O3 114.2(4) . . ?
O1 P1 O3 111.5(4) . . ?
O2 P1 O4 102.5(4) . . ?
O1 P1 O4 107.3(4) . . ?
O3 P1 O4 108.1(4) . . ?
P1 O1 Cu1 114.6(4) . . ?
P1 O2 Cu2 140.6(4) . . ?
P1 O3 Cu3 132.9(4) . . ?
C5'A O4 P1 125.3(6) . . ?
O6 P2 O7 115.7(3) . . ?
O6 P2 O5 113.9(3) . . ?
O7 P2 O5 111.0(3) . . ?
O6 P2 O8 104.8(3) . . ?
O7 P2 O8 101.4(3) . . ?
O5 P2 O8 108.9(3) . . ?
P2 O5 Cu1 140.2(4) . . ?
P2 O6 Cu2 125.7(4) . . ?
P2 O7 Cu3 130.1(4) . . ?
P2 O7 Cu4 130.3(3) . . ?
Cu3 O7 Cu4 99.0(2) . . ?
C5'B O8 P2 118.4(5) . . ?
O11 P3 O10 115.0(4) . . ?
O11 P3 O9 112.9(3) . . ?
O10 P3 O9 112.0(3) . . ?
O11 P3 O12 106.2(4) . . ?
O10 P3 O12 106.4(3) . . ?
O9 P3 O12 103.2(3) . . ?
P3 O9 Cu4 140.4(4) . . ?
P3 O9 Cu3 122.2(3) . . ?
Cu4 O9 Cu3 97.4(2) . . ?
P3 O10 Cu5 136.9(4) . . ?
P3 O11 Cu6 126.0(4) . . ?
C5'C O12 P3 119.8(6) . . ?
O13 P4 O14 113.5(4) . . ?
O13 P4 O15 113.7(4) . . ?
O14 P4 O15 113.2(4) . . ?
O13 P4 O16 105.2(4) . . ?
O14 P4 O16 107.1(5) . . ?
O15 P4 O16 103.0(5) . . ?
P4 O13 Cu4 128.0(4) . . ?
P4 O14 Cu5 135.5(5) . . ?
P4 O15 Cu6 132.4(5) . . ?
C5'D O16 P4 125.1(11) 2_556 . ?
C1 N1 C12 117.6(4) . . ?
C1 N1 Cu1 130.22(5) . . ?
C12 N1 Cu1 112.1(4) . . ?
C10 N2 C11 117.4(6) . . ?
C10 N2 Cu1 129.8(5) . . ?
C11 N2 Cu1 112.8(4) . . ?
N1 C1 C2 124.1(5) . . ?
C3 C2 C1 119.6(10) . . ?
C2 C3 C4 120.6(9) . . ?
C5 C4 C3 128.0(10) . . ?
C5 C4 C12 116.6(10) . . ?
C3 C4 C12 115.4(9) . . ?
C6 C5 C4 122.8(9) . . ?
C5 C6 C7 121.1(9) . . ?
C11 C7 C8 117.0(9) . . ?
C11 C7 C6 119.4(10) . . ?
C8 C7 C6 123.6(10) . . ?
C9 C8 C7 119.0(9) . . ?
C8 C9 C10 118.1(10) . . ?
N2 C10 C9 124.7(9) . . ?
N2 C11 C7 123.8(9) . . ?
N2 C11 C12 116.0(7) . . ?
C7 C11 C12 120.2(9) . . ?
N1 C12 C11 117.5(7) . . ?
N1 C12 C4 122.6(8) . . ?
C11 C12 C4 120.0(8) . . ?
C13 N3 C24 117.0(4) . . ?
C13 N3 Cu2 130.56(5) . . ?
C24 N3 Cu2 112.3(4) . . ?
C22 N4 C23 118.6(6) . . ?
C22 N4 Cu2 130.5(4) . . ?
C23 N4 Cu2 110.8(4) . . ?
N3 C13 C14 123.3(5) . . ?
C15 C14 C13 120.8(10) . . ?
C14 C15 C16 120.5(10) . . ?
C15 C16 C24 115.7(10) . . ?
C15 C16 C17 126.9(10) . . ?
C24 C16 C17 117.3(10) . . ?
C18 C17 C16 122.4(10) . . ?
C17 C18 C19 120.3(10) . . ?
C23 C19 C20 118.0(10) . . ?
C23 C19 C18 117.8(11) . . ?
C20 C19 C18 124.2(10) . . ?
C21 C20 C19 122.1(9) . . ?
C20 C21 C22 115.4(11) . . ?
N4 C22 C21 124.6(9) . . ?
C19 C23 N4 121.1(9) . . ?
C19 C23 C24 122.8(9) . . ?
N4 C23 C24 116.1(7) . . ?
N3 C24 C23 118.0(8) . . ?
N3 C24 C16 122.6(9) . . ?
C23 C24 C16 119.3(9) . . ?
C25 N5 C36 115.7(4) . . ?
C25 N5 Cu3 131.40(4) . . ?
C36 N5 Cu3 112.9(4) . . ?
C34 N6 C35 118.6(6) . . ?
C34 N6 Cu3 128.8(4) . . ?
C35 N6 Cu3 112.5(4) . . ?
N5 C25 C26 125.8(5) . . ?
C25 C26 C27 118.1(9) . . ?
C26 C27 C28 119.5(9) . . ?
C36 C28 C27 116.6(9) . . ?
C36 C28 C29 118.5(10) . . ?
C27 C28 C29 125.0(9) . . ?
C30 C29 C28 121.4(10) . . ?
C29 C30 C31 122.8(9) . . ?
C35 C31 C32 116.4(9) . . ?
C35 C31 C30 117.3(10) . . ?
C32 C31 C30 126.1(9) . . ?
C33 C32 C31 120.5(9) . . ?
C32 C33 C34 116.9(9) . . ?
N6 C34 C33 124.1(8) . . ?
N6 C35 C31 123.3(9) . . ?
N6 C35 C36 117.1(7) . . ?
C31 C35 C36 119.3(9) . . ?
N5 C36 C28 124.3(9) . . ?
N5 C36 C35 115.1(7) . . ?
C28 C36 C35 120.6(8) . . ?
C37 N7 C48 117.9(4) . . ?
C37 N7 Cu4 130.97(5) . . ?
C48 N7 Cu4 111.1(4) . . ?
C47 N8 C46 120.1(6) . . ?
C47 N8 Cu4 112.3(5) . . ?
C46 N8 Cu4 127.3(5) . . ?
N7 C37 C38 122.8(5) . . ?
C37 C38 C39 118.0(9) . . ?
C40 C39 C38 121.3(9) . . ?
C39 C40 C48 118.9(9) . . ?
C39 C40 C41 125.0(9) . . ?
C48 C40 C41 116.0(9) . . ?
C42 C41 C40 121.1(9) . . ?
C41 C42 C43 121.7(9) . . ?
C47 C43 C42 119.1(10) . . ?
C47 C43 C44 116.1(9) . . ?
C42 C43 C44 124.6(9) . . ?
C45 C44 C43 120.7(9) . . ?
C44 C45 C46 119.3(10) . . ?
N8 C46 C45 119.5(9) . . ?
N8 C47 C48 116.7(8) . . ?
N8 C47 C43 123.7(9) . . ?
C48 C47 C43 119.5(9) . . ?
C47 C48 N7 116.8(7) . . ?
C47 C48 C40 122.3(8) . . ?
N7 C48 C40 120.9(9) . . ?
C49 N9 C60 115.4(4) . . ?
C49 N9 Cu5 130.11(4) . . ?
C60 N9 Cu5 114.5(4) . . ?
C58 N10 C59 116.7(5) . . ?
C58 N10 Cu5 128.8(4) . . ?
C59 N10 Cu5 114.1(4) . . ?
N9 C49 C50 122.8(4) . . ?
C51 C50 C49 120.6(8) . . ?
C50 C51 C52 119.9(9) . . ?
C51 C52 C60 117.3(8) . . ?
C51 C52 C53 125.5(9) . . ?
C60 C52 C53 117.0(9) . . ?
C54 C53 C52 121.4(9) . . ?
C53 C54 C55 121.7(8) . . ?
C59 C55 C56 115.9(8) . . ?
C59 C55 C54 118.0(8) . . ?
C56 C55 C54 126.1(8) . . ?
C57 C56 C55 120.8(9) . . ?
C56 C57 C58 119.6(9) . . ?
N10 C58 C57 123.1(8) . . ?
N10 C59 C55 123.9(8) . . ?
N10 C59 C60 114.6(7) . . ?
C55 C59 C60 121.4(8) . . ?
N9 C60 C59 115.8(7) . . ?
N9 C60 C52 123.6(8) . . ?
C59 C60 C52 120.5(8) . . ?
C61 N11 C72 118.5(8) . . ?
C61 N11 Cu6 131.74(7) . . ?
C72 N11 Cu6 109.5(8) . . ?
C70 N12 C71 115.3(11) . . ?
C70 N12 Cu6 129.0(8) . . ?
C71 N12 Cu6 115.7(7) . . ?
N11 C61 C62 136.3(8) . . ?
C63 C62 C61 98.5(17) . . ?
C62 C63 C64 146(2) . . ?
C65 C64 C63 159.3(18) . . ?
C65 C64 C72 112.6(15) . . ?
C63 C64 C72 88.1(13) . . ?
C66 C65 C64 134(2) . . ?
C65 C66 C68 127(2) . . ?
C67 C68 C71 119(2) . . ?
C67 C68 C66 126(2) . . ?
C71 C68 C66 114.7(18) . . ?
C68 C67 C69 126(2) . . ?
C70 C69 C67 107.0(15) . . ?
N12 C70 C69 129.4(16) . . ?
C68 C71 N12 123.7(15) . . ?
C68 C71 C72 129.2(16) . . ?
N12 C71 C72 107.1(12) . . ?
N11 C72 C71 124.5(14) . . ?
N11 C72 C64 132.2(14) . . ?
C71 C72 C64 103.2(13) . . ?
C6A N1A C2A 124.1(2) . . ?
C6A N1A C1'A 121.8(2) . . ?
C2A N1A C1'A 114.14(11) . . ?
O2A C2A N1A 121.9(3) . . ?
O2A C2A N3A 120.4(3) . . ?
N1A C2A N3A 117.7(2) . . ?
C4A N3A C2A 118.1(4) . . ?
C4A N3A Cu7 134.0(4) . . ?
C2A N3A Cu7 107.6(3) . . ?
N3A C4A N4A 114.9(4) . . ?
N3A C4A C5A 124.7(4) . . ?
N4A C4A C5A 120.4(4) . . ?
C6A C5A C4A 116.8(4) . . ?
N1A C6A C5A 118.6(4) . . ?
C1'A O1'A C4'A 110.7(6) . . ?
O1'A C1'A N1A 108.3(3) . . ?
O1'A C1'A C2'A 107.5(5) . . ?
N1A C1'A C2'A 110.8(5) . . ?
O2'A C2'A C3'A 111.8(8) . . ?
O2'A C2'A C1'A 111.0(9) . . ?
C3'A C2'A C1'A 100.0(7) . . ?
O3'A C3'A C2'A 113.7(9) . . ?
O3'A C3'A C4'A 110.7(8) . . ?
C2'A C3'A C4'A 103.0(9) . . ?
O1'A C4'A C5'A 108.0(8) . . ?
O1'A C4'A C3'A 101.4(7) . . ?
C5'A C4'A C3'A 114.2(9) . . ?
O4 C5'A C4'A 104.3(8) . . ?
C2B N1B C6B 117.8(4) . . ?
C2B N1B C1'B 118.26(16) . . ?
C6B N1B C1'B 123.9(3) . . ?
O2B C2B N3B 122.3(4) . . ?
O2B C2B N1B 118.9(4) . . ?
N3B C2B N1B 118.8(2) . . ?
C4B N3B C2B 123.2(5) . . ?
C4B N3B Cu7 131.0(5) . 2_456 ?
C2B N3B Cu7 105.7(3) . 2_456 ?
N3B C4B N4B 121.3(5) . . ?
N3B C4B C5B 118.0(6) . . ?
N4B C4B C5B 120.7(5) . . ?
C6B C5B C4B 120.3(5) . . ?
C5B C6B N1B 121.9(5) . . ?
C1'B O1'B C4'B 110.2(6) . . ?
O1'B C1'B N1B 109.0(3) . . ?
O1'B C1'B C2'B 106.8(5) . . ?
N1B C1'B C2'B 113.6(5) . . ?
O2'B C2'B C3'B 108.3(9) . . ?
O2'B C2'B C1'B 108.4(9) . . ?
C3'B C2'B C1'B 101.1(7) . . ?
O3'B C3'B C4'B 112.3(9) . . ?
O3'B C3'B C2'B 114.2(8) . . ?
C4'B C3'B C2'B 102.4(9) . . ?
C5'B C4'B O1'B 106.3(7) . . ?
C5'B C4'B C3'B 114.4(8) . . ?
O1'B C4'B C3'B 104.7(8) . . ?
O8 C5'B C4'B 109.9(7) . . ?
C6C N1C C2C 121.2(3) . . ?
C6C N1C C1'C 123.8(2) . . ?
C2C N1C C1'C 114.94(15) . . ?
O2C C2C N3C 121.9(3) . . ?
O2C C2C N1C 122.0(3) . . ?
N3C C2C N1C 116.1(3) . . ?
C4C N3C C2C 124.0(4) . . ?
C4C N3C Cu7 129.6(4) . 1_554 ?
C2C N3C Cu7 106.4(3) . 1_554 ?
N4C C4C N3C 118.9(4) . . ?
N4C C4C C5C 125.4(5) . . ?
N3C C4C C5C 115.7(5) . . ?
C6C C5C C4C 121.9(5) . . ?
N1C C6C C5C 121.0(4) . . ?
C1'C O1'C C4'C 110.4(5) . . ?
O1'C C1'C N1C 107.1(3) . . ?
O1'C C1'C C2'C 106.4(4) . . ?
N1C C1'C C2'C 113.6(4) . . ?
O2'C C2'C C3'C 110.7(8) . . ?
O2'C C2'C C1'C 110.1(8) . . ?
C3'C C2'C C1'C 102.8(7) . . ?
O3'C C3'C C2'C 117.8(9) . . ?
O3'C C3'C C4'C 112.9(7) . . ?
C2'C C3'C C4'C 100.9(8) . . ?
O1'C C4'C C5'C 109.1(7) . . ?
O1'C C4'C C3'C 105.8(7) . . ?
C5'C C4'C C3'C 113.0(8) . . ?
O12 C5'C C4'C 109.2(7) . . ?
C6D N1D C2D 121.1(3) . . ?
C6D N1D C1'D 120.3(2) . . ?
C2D N1D C1'D 118.56(13) . . ?
O2D C2D N1D 122.1(3) . . ?
O2D C2D N3D 119.0(3) . . ?
N1D C2D N3D 118.9(2) . . ?
C4D N3D C2D 120.3(4) . . ?
C4D N3D Cu7 132.6(4) . . ?
C2D N3D Cu7 107.0(3) . . ?
N4D C4D N3D 119.7(5) . . ?
N4D C4D C5D 119.5(5) . . ?
N3D C4D C5D 120.9(5) . . ?
C6D C5D C4D 117.5(5) . . ?
C5D C6D N1D 121.2(4) . . ?
C1'D O1'D C4'D 101.3(9) . . ?
C2'D C1'D O1'D 110.6(7) . . ?
C2'D C1'D N1D 113.2(6) . . ?
O1'D C1'D N1D 114.0(4) . . ?
C1'D C2'D C3'D 104.0(14) . . ?
C1'D C2'D O2'D 105.9(12) . . ?
C3'D C2'D O2'D 101.4(12) . . ?
O3'D C3'D C4'D 98.5(14) . . ?
O3'D C3'D C2'D 127(2) . . ?
C4'D C3'D C2'D 100.5(16) . . ?
C3'D C4'D O1'D 103.4(12) . . ?
C3'D C4'D C5'D 111.3(14) . . ?
O1'D C4'D C5'D 99.3(14) . . ?
O16 C5'D C4'D 115.1(12) 2_546 . ?
O3N N1N O2N 119.0(17) . . ?
O3N N1N O1N 115.9(16) . . ?
O2N N1N O1N 125.0(17) . . ?
O5N N2N O6N 117.3(17) . . ?
O5N N2N O4N 124.3(17) . . ?
O6N N2N O4N 118.4(16) . . ?
O7N N3N O8N 108(2) . . ?
O7N N3N O9N 114(2) . . ?
O8N N3N O9N 133.7(19) . . ?
O10N N4N O12N 136(4) . . ?
O10N N4N O11N 107(3) . . ?
O12N N4N O11N 116(3) . . ?

_refine_diff_density_max         0.927
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.109


# Details about the Squeezed Material
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 -0.021 0.173 0.156 3881 1985 ' '
2 0.251 0.963 0.210 21 5 ' '
3 0.357 0.711 0.225 18 8 ' '
4 0.643 0.211 0.775 18 8 ' '
5 0.749 0.463 0.790 20 5 ' '
_platon_squeeze_details          
;
;
_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'slow evaporation'
####################################################################### 
# 
# 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_D-Asp1_SQ1
_database_code_depnum_ccdc_archive 'CCDC 1828625'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW03_D-Asp1_SQ1          
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The solvent molecules were also disordered. The quite hydrophilic channels featured by 1 likely account for that. Furthermore, in both, 1 and Asp@1, structural models for only four (1) or three (Asp@1) of the six NO3- confined anions per formula unit, could be found from the ?F map. Again, the quite large channels featured by this series of MOFs are responsible for that. As a consequence of that, the mismatches between calculated and reported formulae are detected as Alerts of Level A in checkcifs because in the final formulae all the solvent molecules, confirmed by TGA, and NO3- atoms have been reported.  The contribution to the diffraction pattern from the highly disordered atoms not modelled and located in the voids was subtracted from the observed data through the SQUEEZE method, implemented in PLATON
;
_vrf_PLAT369_D-Asp1_SQ1          
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C64      - C65      .       1.65 Ang.
RESPONSE: It is due to some highly disordered atoms of one phen ligand [C61-C72, also statistically disordered carbon atoms]
;
_vrf_PLAT375_D-Asp1_SQ1          
;
PROBLEM: Strange C-O-H Geometry (C-O  &gt;   1.45 Ang) .....       O2'D Check
RESPONSE: Thermally disordered ribose moiety of CMP ligand
;
_vrf_PLAT035_D-Asp1_SQ1          
;
PROBLEM: _chemical_absolute_configuration Info  Not Given     Please Do !
RESPONSE: The chiral centers of the CMP ligand C1?, C2?, C3? and C4? in the net have configuration R, R, S, R. It is well defined either in main text or in ESI file
;
_vrf_PLAT213_D-Asp1_SQ1          
;
PROBLEM: Atom C65             has ADP max/min Ratio .....        4.9 prolat
RESPONSE: It is due to some highly disordered atoms of one phen ligand [C61-C72, also statistically disordered carbon atoms]
;
_vrf_PLAT220_D-Asp1_SQ1          
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        8.0 Ratio
RESPONSE: Disorder quite tipical in MOFs' structure
;
_vrf_PLAT220_D-Asp1_SQ1_2        
;
PROBLEM: Non-Solvent  Resd 1  O   Ueq(max)/Ueq(min) Range        6.8 Ratio
RESPONSE: Disorder quite tipical in MOFs' structure
;
_vrf_PLAT360_D-Asp1_SQ1          
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C1'D     - C2'D     .       1.31 Ang.
RESPONSE: Thermally disordered ribose moiety of CMP ligand
;
_vrf_PLAT368_D-Asp1_SQ1          
;
PROBLEM: Short  C(sp2)-C(sp2) Bond  C65      - C66      .       1.08 Ang.
RESPONSE: It is due to some highly disordered atoms of one phen ligand [C61-C72, also statistically disordered carbon atoms]
;
_vrf_PLAT416_D-Asp1_SQ1          
;
PROBLEM: Short Intra D-H..H-D       H2'2     ..H3'2             1.88 Ang.
RESPONSE: Thermally disordered ribose moiety of CMP ligand
;
_vrf_PLAT420_D-Asp1_SQ1          
;
PROBLEM: D-H Without Acceptor       O3'A     --H3'1           Please Check
RESPONSE: It for missing crystallization water molecules not modeled.
;
_vrf_PLAT430_D-Asp1_SQ1          
;
PROBLEM: Short Inter D...A Contact  O1N      ..O1W              2.81 Ang.
RESPONSE: Hydrogen bonding distance
;
_vrf_PLAT987_D-Asp1_SQ1          
;
PROBLEM: The Flack x is &gt;&gt; 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: The Falck value is however very close to 0 in fact it is 0.058(14)
;
_vrf_PLAT990_D-Asp1_SQ1          
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note
RESPONSE: The details from sqf file generating by SQUEEZE/PLATON has been attacched to the CIF. No ABIN command has been used for final refinement (for CIF file size).
;
# Added during the CSD deposition process: Wednesday 02 May 2018 11:20 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H172 Cu7 N31 O89 P4'
_chemical_formula_weight         3945.46

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

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

_cell_length_a                   15.2378(11)
_cell_length_b                   35.525(3)
_cell_length_c                   16.7521(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.389(3)
_cell_angle_gamma                90
_cell_volume                     9028.2(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      24.05

_exptl_crystal_description       prism
_exptl_crystal_colour            light-blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             4072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.948
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            150434
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.146
_diffrn_reflns_theta_max         26.419
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             36895
_reflns_number_gt                27495
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1240P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.058(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         36895
_refine_ls_number_parameters     1798
_refine_ls_number_restraints     816
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.2042
_refine_ls_wR_factor_gt          0.1932
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.001

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
Cu1 Cu 0.42002(7) 0.12056(5) 0.65441(6) 0.0208(2) Uani 1 1 d . . . . .
Cu2 Cu 0.17395(7) 0.11437(5) 0.47586(6) 0.0226(3) Uani 1 1 d . . . . .
Cu3 Cu 0.27017(7) 0.08832(5) 0.76801(6) 0.0191(2) Uani 1 1 d . . . . .
Cu4 Cu 0.06406(7) 0.09837(5) 0.72798(6) 0.0204(2) Uani 1 1 d . . . . .
Cu5 Cu 0.17772(7) 0.06245(5) 1.01176(6) 0.0204(2) Uani 1 1 d . . . . .
Cu6 Cu -0.06747(9) 0.04062(6) 0.81806(10) 0.0489(5) Uani 1 1 d . . . . .
Cu7 Cu 0.35987(8) -0.16087(5) 0.19952(6) 0.0225(3) Uani 1 1 d . . . . .
O1W O 0.4930(4) 0.1515(2) 0.5678(4) 0.0299(16) Uani 1 1 d . . . . .
O2W O 0.3083(4) 0.1294(2) 0.4440(4) 0.0281(16) Uani 1 1 d . . . . .
O3W O 0.0491(5) 0.0352(2) 1.0445(4) 0.0391(19) Uani 1 1 d . . . . .
O4W O -0.1582(6) 0.0096(3) 0.8899(7) 0.077(4) Uani 1 1 d . . . . .
P1 P 0.29749(16) 0.06031(8) 0.59213(14) 0.0209(5) Uani 1 1 d . . . . .
O1 O 0.3789(4) 0.08330(19) 0.5718(4) 0.0243(14) Uani 1 1 d . . . . .
O2 O 0.2143(4) 0.0753(2) 0.5510(4) 0.0266(15) Uani 1 1 d . . . . .
O3 O 0.2979(4) 0.0544(2) 0.6815(4) 0.0271(15) Uani 1 1 d . . . . .
O4 O 0.3016(5) 0.01984(19) 0.5518(4) 0.0278(15) Uani 1 1 d . . . . .
P2 P 0.21718(15) 0.15122(8) 0.64074(14) 0.0193(5) Uani 1 1 d . . . . .
O5 O 0.3175(4) 0.15210(19) 0.6345(4) 0.0221(14) Uani 1 1 d . . . . .
O6 O 0.1638(4) 0.14999(19) 0.5601(4) 0.0210(14) Uani 1 1 d . . . . .
O7 O 0.1921(4) 0.1223(2) 0.7016(3) 0.0233(14) Uani 1 1 d . . . . .
O8 O 0.1886(4) 0.18861(19) 0.6845(4) 0.0249(14) Uani 1 1 d . . . . .
P3 P 0.13362(16) 0.02546(8) 0.83681(14) 0.0203(5) Uani 1 1 d . . . . .
O9 O 0.1393(4) 0.06160(18) 0.7874(4) 0.0221(14) Uani 1 1 d . . . . .
O10 O 0.1811(4) 0.02882(17) 0.9200(3) 0.0186(13) Uani 1 1 d . . . . .
O11 O 0.0424(4) 0.0102(2) 0.8354(5) 0.0370(19) Uani 1 1 d . . . . .
O12 O 0.1884(5) -0.00378(18) 0.7894(4) 0.0270(15) Uani 1 1 d . . . . .
P4 P 0.02822(18) 0.10886(9) 0.90699(15) 0.0302(6) Uani 1 1 d . . . . .
O13 O 0.0388(4) 0.12457(18) 0.8243(4) 0.0217(14) Uani 1 1 d . . . . .
O14 O 0.1130(5) 0.1047(2) 0.9603(4) 0.0320(17) Uani 1 1 d . . . . .
O15 O -0.0291(5) 0.0743(3) 0.9052(5) 0.049(2) Uani 1 1 d . . . . .
O16 O -0.0307(7) 0.1394(3) 0.9504(5) 0.067(3) Uani 1 1 d . . . . .
N1 N 0.45889(2) 0.14895(2) 0.75460(2) 0.0237(17) Uani 1 1 d . . . . .
N2 N 0.51880(4) 0.08517(3) 0.70060(6) 0.0234(17) Uani 1 1 d . . . . .
C1 C 0.42808(2) 0.18175(2) 0.78237(3) 0.028(2) Uani 1 1 d . . . . .
H1 H 0.3845 0.1948 0.7489 0.033 Uiso 1 1 calc R U . . .
C2 C 0.4555(7) 0.1975(3) 0.8559(6) 0.033(2) Uani 1 1 d . . . . .
H2 H 0.4285 0.2199 0.8728 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5237(7) 0.1803(3) 0.9057(6) 0.032(2) Uani 1 1 d . . . . .
H3 H 0.5449 0.1913 0.9555 0.039 Uiso 1 1 calc R U . . .
C4 C 0.5609(6) 0.1453(3) 0.8788(6) 0.029(2) Uani 1 1 d . . . . .
C5 C 0.6273(7) 0.1227(4) 0.9222(6) 0.041(3) Uani 1 1 d . . . . .
H5 H 0.6515 0.1308 0.9737 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6566(7) 0.0902(3) 0.8919(7) 0.036(3) Uani 1 1 d . . . . .
H6 H 0.7005 0.0759 0.9223 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6231(6) 0.0778(3) 0.8177(6) 0.032(2) Uani 1 1 d . . . . .
C8 C 0.6487(7) 0.0439(4) 0.7891(7) 0.039(3) Uani 1 1 d . . . . .
H8 H 0.6924 0.0296 0.8197 0.047 Uiso 1 1 calc R U . . .
C9 C 0.6101(7) 0.0295(3) 0.7123(6) 0.032(2) Uani 1 1 d . . . . .
H9 H 0.6280 0.0063 0.6906 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5424(6) 0.0530(3) 0.6716(6) 0.026(2) Uani 1 1 d . . . . .
H10 H 0.5141 0.0447 0.6217 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5559(5) 0.0973(3) 0.7747(5) 0.0207(19) Uani 1 1 d . . . . .
C12 C 0.5233(6) 0.1321(3) 0.8016(5) 0.022(2) Uani 1 1 d . . . . .
N3 N 0.09793(2) 0.14701(2) 0.40162(2) 0.0219(17) Uani 1 1 d . . . . .
N4 N 0.15294(4) 0.07667(4) 0.38551(5) 0.0284(19) Uani 1 1 d . . . . .
C13 C 0.07071(2) 0.18182(2) 0.40959(3) 0.028(2) Uani 1 1 d . . . . .
H13 H 0.0944 0.1958 0.4550 0.034 Uiso 1 1 calc R U . . .
C14 C 0.0105(7) 0.1990(3) 0.3564(6) 0.031(2) Uani 1 1 d . . . . .
H14 H -0.0097 0.2237 0.3670 0.038 Uiso 1 1 calc R U . . .
C15 C -0.0211(7) 0.1807(4) 0.2873(7) 0.041(3) Uani 1 1 d . . . . .
H15 H -0.0584 0.1936 0.2476 0.049 Uiso 1 1 calc R U . . .
C16 C 0.0015(7) 0.1436(3) 0.2760(6) 0.028(2) Uani 1 1 d . . . . .
C17 C -0.0264(7) 0.1202(3) 0.2065(6) 0.034(2) Uani 1 1 d . . . . .
H17 H -0.0663 0.1303 0.1650 0.041 Uiso 1 1 calc R U . . .
C18 C 0.0016(7) 0.0861(4) 0.2001(6) 0.039(3) Uani 1 1 d . . . . .
H18 H -0.0217 0.0717 0.1552 0.047 Uiso 1 1 calc R U . . .
C19 C 0.0656(7) 0.0685(3) 0.2563(6) 0.031(2) Uani 1 1 d . . . . .
C20 C 0.1005(7) 0.0327(3) 0.2519(7) 0.036(3) Uani 1 1 d . . . . .
H20 H 0.0851 0.0179 0.2055 0.043 Uiso 1 1 calc R U . . .
C21 C 0.1553(7) 0.0184(4) 0.3110(7) 0.038(3) Uani 1 1 d . . . . .
H21 H 0.1759 -0.0068 0.3084 0.046 Uiso 1 1 calc R U . . .
C22 C 0.1828(7) 0.0423(3) 0.3794(6) 0.034(2) Uani 1 1 d . . . . .
H22 H 0.2235 0.0327 0.4209 0.041 Uiso 1 1 calc R U . . .
C23 C 0.0937(6) 0.0900(3) 0.3245(5) 0.028(2) Uani 1 1 d . . . . .
C24 C 0.0640(6) 0.1267(3) 0.3343(6) 0.028(2) Uani 1 1 d . . . . .
N5 N 0.27981(2) 0.12542(2) 0.85820(2) 0.0210(17) Uani 1 1 d . . . . .
N6 N 0.35918(4) 0.06104(3) 0.84209(5) 0.0196(16) Uani 1 1 d . . . . .
C25 C 0.23886(2) 0.15864(2) 0.86651(3) 0.026(2) Uani 1 1 d . . . . .
H25 H 0.2005 0.1673 0.8224 0.031 Uiso 1 1 calc R U . . .
C26 C 0.2485(7) 0.1811(3) 0.9347(7) 0.036(3) Uani 1 1 d . . . . .
H26 H 0.2125 0.2028 0.9386 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3070(7) 0.1725(3) 0.9929(6) 0.036(3) Uani 1 1 d . . . . .
H27 H 0.3187 0.1891 1.0370 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3543(7) 0.1373(3) 0.9906(6) 0.027(2) Uani 1 1 d . . . . .
C29 C 0.4216(7) 0.1251(3) 1.0507(6) 0.033(2) Uani 1 1 d . . . . .
H29 H 0.4362 0.1399 1.0973 0.040 Uiso 1 1 calc R U . . .
C30 C 0.4653(7) 0.0914(3) 1.0399(6) 0.036(3) Uani 1 1 d . . . . .
H30 H 0.5099 0.0832 1.0795 0.043 Uiso 1 1 calc R U . . .
C31 C 0.4447(6) 0.0697(3) 0.9723(6) 0.030(2) Uani 1 1 d . . . . .
C32 C 0.4867(8) 0.0335(3) 0.9561(7) 0.040(3) Uani 1 1 d . . . . .
H32 H 0.5307 0.0237 0.9945 0.048 Uiso 1 1 calc R U . . .
C33 C 0.4643(7) 0.0136(3) 0.8877(6) 0.032(2) Uani 1 1 d . . . . .
H33 H 0.4924 -0.0096 0.8778 0.039 Uiso 1 1 calc R U . . .
C34 C 0.3968(6) 0.0288(3) 0.8311(6) 0.028(2) Uani 1 1 d . . . . .
H34 H 0.3791 0.0149 0.7840 0.033 Uiso 1 1 calc R U . . .
C35 C 0.3811(6) 0.0812(3) 0.9117(6) 0.024(2) Uani 1 1 d . . . . .
C36 C 0.3366(6) 0.1153(3) 0.9204(5) 0.023(2) Uani 1 1 d . . . . .
N7 N -0.00321(2) 0.13623(2) 0.66161(2) 0.0280(19) Uani 1 1 d . . . . .
N8 N 0.03940(4) 0.06690(4) 0.62874(6) 0.0258(18) Uani 1 1 d . . . . .
C37 C -0.02534(2) 0.17223(2) 0.67868(3) 0.027(2) Uani 1 1 d . . . . .
H37 H -0.0075 0.1819 0.7305 0.032 Uiso 1 1 calc R U . . .
C38 C -0.0731(7) 0.1955(3) 0.6233(7) 0.036(3) Uani 1 1 d . . . . .
H38 H -0.0846 0.2209 0.6372 0.043 Uiso 1 1 calc R U . . .
C39 C -0.1038(7) 0.1820(3) 0.5484(7) 0.034(2) Uani 1 1 d . . . . .
H39 H -0.1375 0.1976 0.5111 0.041 Uiso 1 1 calc R U . . .
C40 C -0.0837(6) 0.1441(3) 0.5286(6) 0.028(2) Uani 1 1 d . . . . .
C41 C -0.1113(7) 0.1269(3) 0.4524(6) 0.032(2) Uani 1 1 d . . . . .
H41 H -0.1457 0.1411 0.4128 0.038 Uiso 1 1 calc R U . . .
C42 C -0.0881(7) 0.0887(4) 0.4350(6) 0.037(3) Uani 1 1 d . . . . .
H42 H -0.1081 0.0771 0.3856 0.044 Uiso 1 1 calc R U . . .
C43 C -0.0350(6) 0.0697(3) 0.4940(5) 0.022(2) Uani 1 1 d . . . . .
C44 C -0.0042(7) 0.0314(4) 0.4825(7) 0.038(3) Uani 1 1 d . . . . .
H44 H -0.0202 0.0188 0.4331 0.046 Uiso 1 1 calc R U . . .
C45 C 0.0469(7) 0.0133(3) 0.5414(6) 0.029(2) Uani 1 1 d . . . . .
H45 H 0.0674 -0.0115 0.5329 0.034 Uiso 1 1 calc R U . . .
C46 C 0.0699(7) 0.0320(3) 0.6173(7) 0.033(2) Uani 1 1 d . . . . .
H46 H 0.1061 0.0197 0.6586 0.039 Uiso 1 1 calc R U . . .
C47 C -0.0098(6) 0.0849(3) 0.5688(6) 0.024(2) Uani 1 1 d . . . . .
C48 C -0.0353(6) 0.1216(3) 0.5869(5) 0.0217(19) Uani 1 1 d . . . . .
N9 N 0.20575(2) 0.09558(2) 1.10661(2) 0.0216(17) Uani 1 1 d . . . . .
N10 N 0.27466(5) 0.03091(3) 1.06799(5) 0.0208(16) Uani 1 1 d . . . . .
C49 C 0.17120(2) 0.12800(2) 1.12597(2) 0.022(2) Uani 1 1 d . . . . .
H49 H 0.1222 0.1374 1.0925 0.026 Uiso 1 1 calc R U . . .
C50 C 0.2030(7) 0.1498(3) 1.1941(6) 0.030(2) Uani 1 1 d . . . . .
H50 H 0.1802 0.1743 1.2023 0.036 Uiso 1 1 calc R U . . .
C51 C 0.2652(7) 0.1351(3) 1.2458(6) 0.027(2) Uani 1 1 d . . . . .
H51 H 0.2840 0.1487 1.2932 0.033 Uiso 1 1 calc R U . . .
C52 C 0.3046(6) 0.0994(3) 1.2324(5) 0.0223(19) Uani 1 1 d . . . . .
C53 C 0.3779(7) 0.0815(3) 1.2816(6) 0.029(2) Uani 1 1 d . . . . .
H53 H 0.4006 0.0931 1.3303 0.034 Uiso 1 1 calc R U . . .
C54 C 0.4125(7) 0.0500(3) 1.2596(6) 0.027(2) Uani 1 1 d . . . . .
H54 H 0.4593 0.0391 1.2934 0.033 Uiso 1 1 calc R U . . .
C55 C 0.3823(6) 0.0311(3) 1.1861(6) 0.025(2) Uani 1 1 d . . . . .
C56 C 0.4177(6) -0.0025(3) 1.1558(6) 0.026(2) Uani 1 1 d . . . . .
H56 H 0.4664 -0.0147 1.1844 0.031 Uiso 1 1 calc R U . . .
C57 C 0.3820(6) -0.0163(3) 1.0878(6) 0.026(2) Uani 1 1 d . . . . .
H57 H 0.4055 -0.0389 1.0684 0.032 Uiso 1 1 calc R U . . .
C58 C 0.3120(6) 0.0004(3) 1.0430(5) 0.023(2) Uani 1 1 d . . . . .
H58 H 0.2906 -0.0104 0.9930 0.027 Uiso 1 1 calc R U . . .
C59 C 0.3100(6) 0.0466(3) 1.1399(5) 0.0192(19) Uani 1 1 d . . . . .
C60 C 0.2696(7) 0.0812(3) 1.1621(6) 0.025(2) Uani 1 1 d . . . . .
N11 N -0.14888(2) 0.07818(2) 0.75927(2) 0.063(4) Uani 1 1 d . . . . .
N12 N -0.10608(4) 0.00991(5) 0.72076(7) 0.064(4) Uani 1 1 d . . . . .
C61 C -0.16830(2) 0.10916(2) 0.77674(3) 0.078(6) Uani 1 1 d . . . . .
H61 H -0.1459 0.1191 0.8272 0.094 Uiso 1 1 calc R U . . .
C62 C -0.2283(10) 0.1333(6) 0.7203(14) 0.097(8) Uani 1 1 d . . . . .
H62 H -0.2424 0.1582 0.7353 0.116 Uiso 1 1 calc R U . . .
C63 C -0.2586(11) 0.1208(9) 0.6554(17) 0.115(11) Uani 1 1 d . . . . .
H63 H -0.2973 0.1360 0.6214 0.138 Uiso 1 1 calc R U . . .
C64 C -0.2391(10) 0.0867(7) 0.6315(12) 0.091(7) Uani 1 1 d . . . . .
C65 C -0.2625(12) 0.0633(11) 0.5471(16) 0.135(16) Uani 1 1 d . . . . .
H65 H -0.2910 0.0764 0.5025 0.162 Uiso 1 1 calc R U . . .
C66 C -0.2470(15) 0.0338(10) 0.5397(17) 0.118(13) Uani 1 1 d . . . . .
H66A H -0.2706 0.0199 0.4942 0.142 Uiso 1 1 calc R U . . .
C67 C -0.1685(11) -0.0213(8) 0.5776(11) 0.099(8) Uani 1 1 d . . . . .
H67 H -0.1898 -0.0325 0.5281 0.119 Uiso 1 1 calc R U . . .
C68 C -0.1951(11) 0.0185(7) 0.5957(12) 0.090(7) Uani 1 1 d . . . . .
C69 C -0.1132(10) -0.0416(7) 0.6322(10) 0.090(7) Uani 1 1 d . . . . .
H69 H -0.0947 -0.0666 0.6222 0.108 Uiso 1 1 calc R U . . .
C70 C -0.0861(9) -0.0214(5) 0.7061(10) 0.072(5) Uani 1 1 d . . . . .
H70 H -0.0493 -0.0344 0.7459 0.087 Uiso 1 1 calc R U . . .
C71 C -0.1646(10) 0.0285(6) 0.6671(12) 0.088(7) Uani 1 1 d . . . . .
C72 C -0.1829(8) 0.0663(6) 0.6884(11) 0.075(6) Uani 1 1 d . . . . .
N1A N 0.34982(5) -0.08442(2) 0.38111(5) 0.043(2) Uani 1 1 d . U . . .
C2A C 0.34163(12) -0.11425(6) 0.33000(11) 0.031(2) Uani 1 1 d . U . . .
O2A O 0.2854(3) -0.13844(12) 0.3362(2) 0.0392(18) Uani 1 1 d . U . . .
N3A N 0.3978(2) -0.11648(11) 0.2717(2) 0.0302(18) Uani 1 1 d . U . . .
C4A C 0.4582(3) -0.09116(12) 0.2638(2) 0.039(2) Uani 1 1 d . U . . .
N4A N 0.5099(3) -0.09435(12) 0.2078(2) 0.039(2) Uani 1 1 d . U . . .
H4A1 H 0.5046 -0.1137 0.1748 0.047 Uiso 1 1 calc R U . . .
H4A2 H 0.5507 -0.0772 0.2025 0.047 Uiso 1 1 calc R U . . .
C5A C 0.4673(3) -0.05923(13) 0.3182(2) 0.036(2) Uani 1 1 d . U . . .
H5A H 0.5112 -0.0407 0.3126 0.044 Uiso 1 1 calc R U . . .
C6A C 0.4144(3) -0.05634(12) 0.3747(2) 0.036(2) Uani 1 1 d . U . . .
H6A H 0.4192 -0.0357 0.4109 0.043 Uiso 1 1 calc R U . . .
O1'A O 0.2813(5) -0.0457(2) 0.4750(4) 0.0395(18) Uani 1 1 d . U . . .
C1'A C 0.28684(8) -0.08251(4) 0.44532(8) 0.037(2) Uani 1 1 d . U . . .
H1'A H 0.2270 -0.0899 0.4206 0.044 Uiso 1 1 calc R U . . .
C2'A C 0.3103(9) -0.1075(4) 0.5131(7) 0.049(3) Uani 1 1 d . U . . .
H2'A H 0.3470 -0.1288 0.4957 0.058 Uiso 1 1 calc R U . . .
O2'A O 0.2376(7) -0.1221(3) 0.5522(5) 0.056(2) Uani 1 1 d . U . . .
H2'1 H 0.2221 -0.1061 0.5851 0.084 Uiso 1 1 calc R U . . .
C3'A C 0.3676(9) -0.0814(3) 0.5707(7) 0.039(2) Uani 1 1 d . U . . .
H3'A H 0.4265 -0.0768 0.5509 0.047 Uiso 1 1 calc R U . . .
O3'A O 0.3762(6) -0.0938(2) 0.6536(5) 0.045(2) Uani 1 1 d . U . . .
H3'1 H 0.3929 -0.0757 0.6835 0.067 Uiso 1 1 calc R U . . .
C4'A C 0.3099(7) -0.0460(3) 0.5632(6) 0.033(2) Uani 1 1 d . U . . .
H4'A H 0.2583 -0.0482 0.5957 0.040 Uiso 1 1 calc R U . . .
C5'A C 0.3615(7) -0.0101(3) 0.5825(6) 0.031(2) Uani 1 1 d . U . . .
H5'1 H 0.3764 -0.0074 0.6411 0.037 Uiso 1 1 calc R U . . .
H5'2 H 0.4166 -0.0097 0.5556 0.037 Uiso 1 1 calc R U . . .
N1B N 0.41338(12) 0.28375(2) 0.72830(4) 0.0316(18) Uani 1 1 d . U . . .
C2B C 0.4779(3) 0.30626(4) 0.76233(11) 0.0252(19) Uani 1 1 d . U . . .
O2B O 0.4682(4) 0.32673(9) 0.8183(2) 0.0322(16) Uani 1 1 d . U . . .
N3B N 0.5575(4) 0.30569(9) 0.7317(2) 0.0323(19) Uani 1 1 d . U . . .
C4B C 0.5733(5) 0.28340(9) 0.6689(2) 0.035(2) Uani 1 1 d . U . . .
N4B N 0.6491(5) 0.28349(9) 0.6414(2) 0.045(2) Uani 1 1 d . U . . .
H4B1 H 0.6914 0.2981 0.6633 0.055 Uiso 1 1 calc R U . . .
H4B2 H 0.6588 0.2690 0.6006 0.055 Uiso 1 1 calc R U . . .
C5B C 0.5018(5) 0.25980(9) 0.6346(2) 0.033(2) Uani 1 1 d . U . . .
H5B H 0.5100 0.2438 0.5906 0.040 Uiso 1 1 calc R U . . .
C6B C 0.4280(5) 0.26078(9) 0.6641(2) 0.040(3) Uani 1 1 d . U . . .
H6B H 0.3814 0.2453 0.6414 0.048 Uiso 1 1 calc R U . . .
O1'B O 0.2837(5) 0.2502(2) 0.7472(4) 0.0313(15) Uani 1 1 d . U . . .
C1'B C 0.32919(19) 0.28497(3) 0.76223(7) 0.033(2) Uani 1 1 d . U . . .
H1'B H 0.3400 0.2887 0.8215 0.040 Uiso 1 1 calc R U . . .
C2'B C 0.2621(8) 0.3171(3) 0.7255(7) 0.040(2) Uani 1 1 d . U . . .
H2'B H 0.2951 0.3384 0.7033 0.048 Uiso 1 1 calc R U . . .
O2'B O 0.2091(6) 0.3297(3) 0.7807(6) 0.064(3) Uani 1 1 d . U . . .
H2'2 H 0.1585 0.3205 0.7711 0.097 Uiso 1 1 calc R U . . .
C3'B C 0.2090(7) 0.2951(3) 0.6572(7) 0.035(2) Uani 1 1 d . U . . .
H3'B H 0.2467 0.2920 0.6119 0.042 Uiso 1 1 calc R U . . .
O3'B O 0.1294(6) 0.3119(3) 0.6275(5) 0.048(2) Uani 1 1 d . U . . .
H3'2 H 0.1038 0.3206 0.6658 0.073 Uiso 1 1 calc R U . . .
C4'B C 0.1993(7) 0.2560(3) 0.6976(6) 0.028(2) Uani 1 1 d . U . . .
H4'B H 0.1488 0.2561 0.7317 0.034 Uiso 1 1 calc R U . . .
C5'B C 0.1896(7) 0.2240(3) 0.6361(6) 0.025(2) Uani 1 1 d . U . . .
H5'3 H 0.1342 0.2267 0.6008 0.030 Uiso 1 1 calc R U . . .
H5'4 H 0.2398 0.2239 0.6026 0.030 Uiso 1 1 calc R U . . .
N1C N 0.28697(7) -0.09545(2) 0.99951(6) 0.0225(16) Uani 1 1 d . U . . .
C2C C 0.32726(17) -0.11939(4) 1.06171(15) 0.0202(18) Uani 1 1 d . U . . .
O2C O 0.4007(3) -0.13258(8) 1.0517(3) 0.0271(15) Uani 1 1 d . U . . .
N3C N 0.2831(3) -0.12636(8) 1.1281(3) 0.0212(16) Uani 1 1 d . U . . .
C4C C 0.2032(3) -0.11113(8) 1.1353(3) 0.028(2) Uani 1 1 d . U . . .
N4C N 0.1660(3) -0.11912(8) 1.1999(3) 0.038(2) Uani 1 1 d . U . . .
H4C1 H 0.1929 -0.1339 1.2365 0.046 Uiso 1 1 calc R U . . .
H4C2 H 0.1138 -0.1097 1.2069 0.046 Uiso 1 1 calc R U . . .
C5C C 0.1660(3) -0.08833(8) 1.0751(3) 0.030(2) Uani 1 1 d . U . . .
H5C H 0.1097 -0.0778 1.0809 0.036 Uiso 1 1 calc R U . . .
C6C C 0.2051(3) -0.08005(8) 1.0077(3) 0.029(2) Uani 1 1 d . U . . .
H6C H 0.1771 -0.0641 0.9675 0.034 Uiso 1 1 calc R U . . .
O1'C O 0.2977(4) -0.0554(2) 0.8919(4) 0.0270(14) Uani 1 1 d . U . . .
C1'C C 0.33586(11) -0.08867(2) 0.92980(10) 0.0252(19) Uani 1 1 d . U . . .
H1'C H 0.3999 -0.0848 0.9466 0.030 Uiso 1 1 calc R U . . .
C2'C C 0.3226(8) -0.1204(3) 0.8672(6) 0.035(2) Uani 1 1 d . U . . .
H2'C H 0.3107 -0.1451 0.8927 0.043 Uiso 1 1 calc R U . . .
O2'C O 0.4010(6) -0.1219(2) 0.8251(5) 0.046(2) Uani 1 1 d . U . . .
H2'3 H 0.4236 -0.1435 0.8303 0.068 Uiso 1 1 calc R U . . .
C3'C C 0.2454(7) -0.1077(3) 0.8113(6) 0.030(2) Uani 1 1 d . U . . .
H3'C H 0.1897 -0.1136 0.8357 0.036 Uiso 1 1 calc R U . . .
O3'C O 0.2402(5) -0.1224(2) 0.7337(4) 0.0399(19) Uani 1 1 d . U . . .
H3'3 H 0.2856 -0.1351 0.7279 0.060 Uiso 1 1 calc R U . . .
C4'C C 0.2602(8) -0.0646(3) 0.8135(6) 0.033(2) Uani 1 1 d . U . . .
H4'C H 0.3016 -0.0573 0.7732 0.040 Uiso 1 1 calc R U . . .
C5'C C 0.1715(7) -0.0431(3) 0.7963(6) 0.027(2) Uani 1 1 d . U . . .
H5'5 H 0.1398 -0.0525 0.7459 0.032 Uiso 1 1 calc R U . . .
H5'6 H 0.1338 -0.0476 0.8404 0.032 Uiso 1 1 calc R U . . .
N1D N 0.19714(6) -0.24848(2) 0.12797(4) 0.040(2) Uani 1 1 d . U . . .
C2D C 0.24154(16) -0.21792(5) 0.16264(11) 0.030(2) Uani 1 1 d . U . . .
O2D O 0.2130(3) -0.20126(11) 0.2172(2) 0.0403(19) Uani 1 1 d . U . . .
N3D N 0.3187(3) -0.20676(10) 0.1341(2) 0.0199(16) Uani 1 1 d . U . . .
C4D C 0.3493(3) -0.22495(11) 0.0750(2) 0.0247(19) Uani 1 1 d . U . . .
N4D N 0.4263(3) -0.21287(11) 0.0485(2) 0.040(2) Uani 1 1 d . U . . .
H4D1 H 0.4539 -0.1933 0.0712 0.049 Uiso 1 1 calc R U . . .
H4D2 H 0.4484 -0.2246 0.0087 0.049 Uiso 1 1 calc R U . . .
C5D C 0.3066(3) -0.25650(11) 0.0370(2) 0.027(2) Uani 1 1 d . U . . .
H5D H 0.3302 -0.2693 -0.0059 0.033 Uiso 1 1 calc R U . . .
C6D C 0.2306(3) -0.26739(11) 0.0653(2) 0.039(2) Uani 1 1 d . U . . .
H6D H 0.1995 -0.2884 0.0418 0.047 Uiso 1 1 calc R U . . .
O1'D O 0.0979(7) -0.2976(3) 0.1421(6) 0.073(3) Uani 1 1 d . U . . .
C1'D C 0.11732(10) -0.25937(3) 0.15885(7) 0.084(4) Uani 1 1 d . U . . .
H1'D H 0.1279 -0.2573 0.2185 0.101 Uiso 1 1 calc R U . . .
C2'D C 0.0486(13) -0.2382(6) 0.1375(13) 0.099(5) Uani 1 1 d D U . . .
H2'D H 0.0653 -0.2118 0.1254 0.119 Uiso 1 1 calc R U . . .
O2'D O -0.0179(9) -0.2402(4) 0.1984(10) 0.100(4) Uani 1 1 d . U . . .
H2'4 H -0.0156 -0.2615 0.2203 0.151 Uiso 1 1 calc R U . . .
C3'D C 0.0033(19) -0.2586(5) 0.0636(13) 0.117(6) Uani 1 1 d D U . . .
H3'D H 0.0399 -0.2562 0.0174 0.140 Uiso 1 1 calc R U . . .
O3'D O -0.0769(10) -0.2522(4) 0.0407(11) 0.125(5) Uani 1 1 d D U . . .
C4'D C 0.0113(13) -0.2990(4) 0.0988(10) 0.100(5) Uani 1 1 d D U . . .
H4'D H -0.0358 -0.3046 0.1349 0.120 Uiso 1 1 calc R U . . .
C5'D C 0.007(2) -0.3253(7) 0.0267(12) 0.152(9) Uani 1 1 d D U . . .
H5'7 H -0.0544 -0.3256 0.0003 0.183 Uiso 1 1 calc R U . . .
H5'8 H 0.0460 -0.3159 -0.0126 0.183 Uiso 1 1 calc R U . . .
N1N N 0.67249(9) 0.20358(16) 0.52672(19) 0.104(5) Uani 1 1 d D U . . .
O1N O 0.6402(2) 0.1991(3) 0.5925(4) 0.086(4) Uani 1 1 d D U . . .
O2N O 0.6788(3) 0.1748(3) 0.4801(4) 0.080(3) Uani 1 1 d D U . . .
O3N O 0.7003(2) 0.2368(3) 0.5034(4) 0.108(5) Uani 1 1 d D U . . .
N2N N 0.53151(2) 0.84528(7) 0.45972(4) 0.143(7) Uani 1 1 d D U . . .
O4N O 0.5597(7) 0.8212(4) 0.5103(7) 0.096(4) Uani 1 1 d D U . . .
O5N O 0.52223(2) 0.87772(8) 0.45675(4) 0.135(6) Uani 1 1 d D U . . .
O6N O 0.6021(8) 0.8452(3) 0.4068(4) 0.098(4) Uani 1 1 d D U . . .
N3N N 0.38508(18) 0.25767(2) 0.05408(2) 0.185(9) Uani 1 1 d D U . . .
O7N O 0.4511(3) 0.24137(2) 0.04168(2) 0.087(4) Uani 1 1 d D U . . .
O8N O 0.3079(3) 0.25700(2) 0.05646(2) 0.114(5) Uani 1 1 d D U . . .
O9N O 0.3718(10) 0.2712(5) -0.0331(8) 0.137(6) Uani 1 1 d D U . . .
C9AS C 0.8661(8) 0.2683(4) 0.4090(7) 0.002(3) Uiso 0.5 1 d D . P . .
C8AS C 0.8072(16) 0.2464(7) 0.3457(14) 0.15(2) Uiso 0.5 1 d D . P . .
O3AS O 0.7822(10) 0.3113(5) 0.5101(10) 0.045(4) Uiso 0.5 1 d D . P . .
C5AS C 0.8686(15) 0.2966(6) 0.4795(9) 0.108(14) Uiso 0.5 1 d D . P . .
C7AS C 0.7480(14) 0.2125(6) 0.3609(13) 0.064(8) Uiso 0.5 1 d D . P . .
O4AS O 0.770(2) 0.1876(6) 0.319(3) 0.30(3) Uiso 0.5 1 d D . P . .
O5AS O 0.6673(12) 0.2304(9) 0.328(3) 0.30(4) Uiso 0.5 1 d D . P . .
O1AS O 0.0357(10) 0.8417(5) 1.0326(9) 0.053(4) Uiso 0.5 1 d D . P . .
O2AS O 0.1671(10) 0.8186(5) 0.9936(11) 0.060(5) Uiso 0.5 1 d D . P . .
C4AS C 0.0849(9) 0.8392(5) 0.9809(10) 0.030(4) Uiso 0.5 1 d D . P . .
C3AS C 0.0733(12) 0.8559(6) 0.9081(14) 0.042(6) Uiso 0.5 1 d D . P . .
C1AS C -0.0569(8) 0.8952(4) 0.8346(12) 0.061(8) Uiso 0.5 1 d D . P . .
C2AS C 0.0396(9) 0.8831(5) 0.8582(11) 0.064(9) Uiso 0.5 1 d D . P . .
N2AS N 0.836(2) 0.2372(12) 0.2623(15) 0.125(13) Uiso 0.5 1 d D . P . .
O6AS O 0.9038(14) 0.2784(8) 0.5369(8) 0.162 Uiso 0.5 1 d D U P . .
O8AS O -0.0325(10) 0.92659(17) 0.7818(17) 0.41(6) Uiso 0.5 1 d D . P . .
O7AS O -0.0917(16) 0.8688(3) 0.7966(18) 0.73(18) Uiso 0.5 1 d D . P . .
N1AS N 0.0946(9) 0.9073(6) 0.8101(15) 0.143 Uiso 0.5 1 d D U P . .


_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 O5 1.926(6) . ?
Cu1 O1 1.974(6) . ?
Cu1 N1 1.9996(13) . ?
Cu1 N2 2.0557(16) . ?
Cu1 O1W 2.203(7) . ?
Cu2 O6 1.913(7) . ?
Cu2 O2 1.934(7) . ?
Cu2 N3 1.9907(14) . ?
Cu2 N4 2.0239(19) . ?
Cu2 O2W 2.228(6) . ?
Cu3 O3 1.960(7) . ?
Cu3 O7 1.965(6) . ?
Cu3 N5 1.9998(14) . ?
Cu3 N6 2.0006(15) . ?
Cu3 O9 2.259(6) . ?
Cu4 O13 1.932(6) . ?
Cu4 O9 1.949(6) . ?
Cu4 N7 1.9703(14) . ?
Cu4 N8 2.0093(18) . ?
Cu4 O7 2.211(6) . ?
Cu5 O10 1.951(6) . ?
Cu5 O14 1.952(7) . ?
Cu5 N9 1.9910(14) . ?
Cu5 N10 2.0158(16) . ?
Cu5 O3W 2.298(8) . ?
Cu6 O15 1.935(10) . ?
Cu6 O11 1.990(7) . ?
Cu6 N12 2.003(2) . ?
Cu6 N11 2.0148(16) . ?
Cu6 O4W 2.211(9) . ?
Cu7 N3C 2.010(4) 1_554 ?
Cu7 N3B 2.012(5) 2_646 ?
Cu7 N3D 2.030(5) . ?
Cu7 N3A 2.038(5) . ?
P1 O2 1.484(7) . ?
P1 O3 1.511(7) . ?
P1 O1 1.550(7) . ?
P1 O4 1.592(7) . ?
O4 C5'A 1.462(12) . ?
P2 O6 1.510(6) . ?
P2 O7 1.521(6) . ?
P2 O5 1.542(6) . ?
P2 O8 1.597(7) . ?
O8 C5'B 1.496(11) . ?
P3 O11 1.490(7) . ?
P3 O10 1.514(6) . ?
P3 O9 1.535(6) . ?
P3 O12 1.591(7) . ?
O12 C5'C 1.428(11) . ?
P4 O15 1.506(9) . ?
P4 O14 1.507(8) . ?
P4 O13 1.516(6) . ?
P4 O16 1.623(8) . ?
O16 C5'D 1.35(3) 2_556 ?
N1 C12 1.340(9) . ?
N1 C1 1.3550(6) . ?
N2 C10 1.306(10) . ?
N2 C11 1.384(9) . ?
C1 C2 1.381(10) . ?
C2 C3 1.410(16) . ?
C3 C4 1.456(15) . ?
C4 C5 1.435(16) . ?
C4 C12 1.443(13) . ?
C5 C6 1.353(17) . ?
C6 C7 1.372(15) . ?
C7 C8 1.366(17) . ?
C7 C11 1.383(13) . ?
C8 C9 1.457(16) . ?
C9 C10 1.448(14) . ?
C11 C12 1.420(14) . ?
N3 C13 1.3150(9) . ?
N3 C24 1.397(10) . ?
N4 C22 1.311(12) . ?
N4 C23 1.382(10) . ?
C13 C14 1.363(11) . ?
C14 C15 1.373(16) . ?
C15 C16 1.380(16) . ?
C16 C24 1.431(14) . ?
C16 C17 1.461(14) . ?
C17 C18 1.294(17) . ?
C18 C19 1.432(15) . ?
C19 C20 1.383(16) . ?
C19 C23 1.407(14) . ?
C20 C21 1.334(17) . ?
C21 C22 1.456(15) . ?
C23 C24 1.395(15) . ?
N5 C36 1.340(9) . ?
N5 C25 1.3481(6) . ?
N6 C34 1.300(10) . ?
N6 C35 1.383(9) . ?
C25 C26 1.391(11) . ?
C26 C27 1.294(15) . ?
C27 C28 1.444(16) . ?
C28 C36 1.417(14) . ?
C28 C29 1.435(14) . ?
C29 C30 1.390(16) . ?
C30 C31 1.382(15) . ?
C31 C35 1.398(14) . ?
C31 C32 1.473(16) . ?
C32 C33 1.361(16) . ?
C33 C34 1.438(14) . ?
C35 C36 1.401(14) . ?
N7 C37 1.3596(9) . ?
N7 C48 1.401(9) . ?
N8 C46 1.345(11) . ?
N8 C47 1.354(10) . ?
C37 C38 1.396(11) . ?
C38 C39 1.384(16) . ?
C39 C40 1.424(15) . ?
C40 C48 1.416(13) . ?
C40 C41 1.443(14) . ?
C41 C42 1.437(17) . ?
C42 C43 1.392(15) . ?
C43 C47 1.385(13) . ?
C43 C44 1.460(16) . ?
C44 C45 1.360(15) . ?
C45 C46 1.447(14) . ?
C47 C48 1.402(14) . ?
N9 C49 1.3194(6) . ?
N9 C60 1.379(10) . ?
N10 C58 1.311(10) . ?
N10 C59 1.389(9) . ?
C49 C50 1.426(11) . ?
C50 C51 1.331(14) . ?
C51 C52 1.431(13) . ?
C52 C60 1.402(13) . ?
C52 C53 1.469(13) . ?
C53 C54 1.305(14) . ?
C54 C55 1.440(14) . ?
C55 C59 1.399(13) . ?
C55 C56 1.421(13) . ?
C56 C57 1.311(14) . ?
C57 C58 1.380(14) . ?
C59 C60 1.440(13) . ?
N11 C61 1.1835(9) . ?
N11 C72 1.32(2) . ?
N12 C70 1.18(2) . ?
N12 C71 1.373(17) . ?
C61 C62 1.517(17) . ?
C62 C63 1.22(4) . ?
C63 C64 1.32(4) . ?
C64 C72 1.42(2) . ?
C64 C65 1.65(4) . ?
C65 C66 1.08(5) . ?
C65 C68 2.02(4) . ?
C66 C68 1.29(3) . ?
C67 C69 1.39(3) . ?
C67 C68 1.51(3) . ?
C68 C71 1.29(3) . ?
C69 C70 1.46(2) . ?
C71 C72 1.42(3) . ?
N1A C2A 1.361(2) . ?
N1A C6A 1.412(5) . ?
N1A C1'A 1.5088(17) . ?
C2A O2A 1.225(5) . ?
C2A N3A 1.359(5) . ?
N3A C4A 1.303(7) . ?
C4A N4A 1.287(7) . ?
C4A C5A 1.453(7) . ?
C5A C6A 1.303(7) . ?
O1'A C1'A 1.405(8) . ?
O1'A C4'A 1.500(12) . ?
C1'A C2'A 1.459(13) . ?
C2'A O2'A 1.436(16) . ?
C2'A C3'A 1.547(18) . ?
C3'A O3'A 1.452(13) . ?
C3'A C4'A 1.532(15) . ?
C4'A C5'A 1.519(16) . ?
N1B C2B 1.351(3) . ?
N1B C6B 1.384(5) . ?
N1B C1'B 1.452(3) . ?
C2B O2B 1.207(5) . ?
C2B N3B 1.360(8) . ?
N3B C4B 1.356(7) . ?
N3B Cu7 2.012(5) 2_656 ?
C4B N4B 1.284(11) . ?
C4B C5B 1.450(9) . ?
C5B C6B 1.270(11) . ?
O1'B C1'B 1.427(8) . ?
O1'B C4'B 1.479(12) . ?
C1'B C2'B 1.615(11) . ?
C2'B O2'B 1.361(15) . ?
C2'B C3'B 1.550(15) . ?
C3'B O3'B 1.401(13) . ?
C3'B C4'B 1.556(15) . ?
C4'B C5'B 1.533(13) . ?
N1C C6C 1.380(6) . ?
N1C C2C 1.437(2) . ?
N1C C1'C 1.463(2) . ?
C2C O2C 1.239(5) . ?
C2C N3C 1.375(6) . ?
N3C C4C 1.348(7) . ?
N3C Cu7 2.010(4) 1_556 ?
C4C N4C 1.299(8) . ?
C4C C5C 1.375(7) . ?
C5C C6C 1.357(8) . ?
O1'C C4'C 1.420(12) . ?
O1'C C1'C 1.439(7) . ?
C1'C C2'C 1.539(11) . ?
C2'C O2'C 1.444(14) . ?
C2'C C3'C 1.502(15) . ?
C3'C O3'C 1.396(12) . ?
C3'C C4'C 1.547(14) . ?
C4'C C5'C 1.556(15) . ?
N1D C2D 1.378(2) . ?
N1D C6D 1.383(5) . ?
N1D C1'D 1.4194(19) . ?
C2D O2D 1.204(5) . ?
C2D N3D 1.368(6) . ?
N3D C4D 1.305(7) . ?
C4D N4D 1.362(8) . ?
C4D C5D 1.416(7) . ?
C5D C6D 1.348(8) . ?
O1'D C1'D 1.412(10) . ?
O1'D C4'D 1.45(2) . ?
C1'D C2'D 1.31(2) . ?
C2'D O2'D 1.51(2) . ?
C2'D C3'D 1.540(13) . ?
C3'D O3'D 1.27(3) . ?
C3'D C4'D 1.552(13) . ?
C4'D C5'D 1.522(13) . ?
C5'D O16 1.35(3) 2_546 ?
N1N O1N 1.258(7) . ?
N1N O2N 1.296(9) . ?
N1N O3N 1.325(9) . ?
N2N O5N 1.161(3) . ?
N2N O4N 1.250(10) . ?
N2N O6N 1.457(10) . ?
N3N O8N 1.181(5) . ?
N3N O7N 1.196(4) . ?
N3N O9N 1.532(13) . ?
C9AS C8AS 1.535(13) . ?
C9AS C5AS 1.548(14) . ?
C8AS N2AS 1.5402(15) . ?
C8AS C7AS 1.542(14) . ?
O3AS C5AS 1.548(14) . ?
C5AS O6AS 1.2002(15) . ?
C7AS O4AS 1.2000(15) . ?
C7AS O5AS 1.4502(15) . ?
O1AS C4AS 1.1996(15) . ?
O2AS C4AS 1.4493(15) . ?
C4AS C3AS 1.35(3) . ?
C3AS C2AS 1.347(12) . ?
C1AS O7AS 1.2259(15) . ?
C1AS O8AS 1.4918(15) . ?
C1AS C2AS 1.5479(13) . ?
C2AS N1AS 1.4910(16) . ?

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 Cu1 O1 94.0(3) . . ?
O5 Cu1 N1 91.34(19) . . ?
O1 Cu1 N1 167.5(2) . . ?
O5 Cu1 N2 167.0(2) . . ?
O1 Cu1 N2 91.52(19) . . ?
N1 Cu1 N2 81.01(5) . . ?
O5 Cu1 O1W 92.7(3) . . ?
O1 Cu1 O1W 91.1(3) . . ?
N1 Cu1 O1W 99.98(19) . . ?
N2 Cu1 O1W 98.97(19) . . ?
O6 Cu2 O2 92.1(3) . . ?
O6 Cu2 N3 89.61(19) . . ?
O2 Cu2 N3 162.8(2) . . ?
O6 Cu2 N4 166.33(19) . . ?
O2 Cu2 N4 91.7(2) . . ?
N3 Cu2 N4 82.90(5) . . ?
O6 Cu2 O2W 99.1(3) . . ?
O2 Cu2 O2W 94.8(3) . . ?
N3 Cu2 O2W 101.82(18) . . ?
N4 Cu2 O2W 93.62(18) . . ?
O3 Cu3 O7 96.9(3) . . ?
O3 Cu3 N5 163.3(2) . . ?
O7 Cu3 N5 91.2(2) . . ?
O3 Cu3 N6 88.9(2) . . ?
O7 Cu3 N6 171.0(2) . . ?
N5 Cu3 N6 81.56(5) . . ?
O3 Cu3 O9 95.9(3) . . ?
O7 Cu3 O9 81.0(2) . . ?
N5 Cu3 O9 99.88(18) . . ?
N6 Cu3 O9 105.27(16) . . ?
O13 Cu4 O9 92.9(3) . . ?
O13 Cu4 N7 90.48(19) . . ?
O9 Cu4 N7 174.76(19) . . ?
O13 Cu4 N8 157.26(19) . . ?
O9 Cu4 N8 96.0(2) . . ?
N7 Cu4 N8 82.30(6) . . ?
O13 Cu4 O7 103.3(2) . . ?
O9 Cu4 O7 82.6(2) . . ?
N7 Cu4 O7 92.68(17) . . ?
N8 Cu4 O7 98.56(17) . . ?
O10 Cu5 O14 100.0(3) . . ?
O10 Cu5 N9 166.17(19) . . ?
O14 Cu5 N9 87.7(2) . . ?
O10 Cu5 N10 87.45(18) . . ?
O14 Cu5 N10 162.1(2) . . ?
N9 Cu5 N10 82.11(5) . . ?
O10 Cu5 O3W 90.9(3) . . ?
O14 Cu5 O3W 91.3(3) . . ?
N9 Cu5 O3W 100.50(18) . . ?
N10 Cu5 O3W 105.0(2) . . ?
O15 Cu6 O11 92.0(3) . . ?
O15 Cu6 N12 174.6(2) . . ?
O11 Cu6 N12 90.1(3) . . ?
O15 Cu6 N11 95.0(2) . . ?
O11 Cu6 N11 154.3(2) . . ?
N12 Cu6 N11 80.95(7) . . ?
O15 Cu6 O4W 93.2(4) . . ?
O11 Cu6 O4W 102.2(3) . . ?
N12 Cu6 O4W 91.2(4) . . ?
N11 Cu6 O4W 102.0(2) . . ?
N3C Cu7 N3B 176.9(2) 1_554 2_646 ?
N3C Cu7 N3D 92.03(9) 1_554 . ?
N3B Cu7 N3D 88.84(10) 2_646 . ?
N3C Cu7 N3A 89.88(10) 1_554 . ?
N3B Cu7 N3A 89.43(8) 2_646 . ?
N3D Cu7 N3A 176.07(18) . . ?
O2 P1 O3 115.7(4) . . ?
O2 P1 O1 112.0(4) . . ?
O3 P1 O1 111.2(4) . . ?
O2 P1 O4 101.1(4) . . ?
O3 P1 O4 107.4(4) . . ?
O1 P1 O4 108.5(4) . . ?
P1 O1 Cu1 114.0(4) . . ?
P1 O2 Cu2 140.0(4) . . ?
P1 O3 Cu3 131.8(4) . . ?
C5'A O4 P1 123.7(6) . . ?
O6 P2 O7 115.6(4) . . ?
O6 P2 O5 113.2(4) . . ?
O7 P2 O5 111.8(4) . . ?
O6 P2 O8 106.7(4) . . ?
O7 P2 O8 99.0(4) . . ?
O5 P2 O8 109.2(4) . . ?
P2 O5 Cu1 140.3(4) . . ?
P2 O6 Cu2 127.3(4) . . ?
P2 O7 Cu3 128.1(4) . . ?
P2 O7 Cu4 132.5(4) . . ?
Cu3 O7 Cu4 98.6(3) . . ?
C5'B O8 P2 115.6(5) . . ?
O11 P3 O10 114.0(4) . . ?
O11 P3 O9 113.3(4) . . ?
O10 P3 O9 112.6(4) . . ?
O11 P3 O12 106.7(4) . . ?
O10 P3 O12 106.5(4) . . ?
O9 P3 O12 102.6(4) . . ?
P3 O9 Cu4 140.9(4) . . ?
P3 O9 Cu3 121.6(4) . . ?
Cu4 O9 Cu3 97.5(2) . . ?
P3 O10 Cu5 136.7(4) . . ?
P3 O11 Cu6 125.1(5) . . ?
C5'C O12 P3 119.4(6) . . ?
O15 P4 O14 113.3(4) . . ?
O15 P4 O13 113.2(4) . . ?
O14 P4 O13 114.8(4) . . ?
O15 P4 O16 102.0(6) . . ?
O14 P4 O16 106.2(5) . . ?
O13 P4 O16 105.9(4) . . ?
P4 O13 Cu4 129.2(4) . . ?
P4 O14 Cu5 134.9(5) . . ?
P4 O15 Cu6 130.7(5) . . ?
C5'D O16 P4 126.8(16) 2_556 . ?
C12 N1 C1 116.1(4) . . ?
C12 N1 Cu1 114.3(4) . . ?
C1 N1 Cu1 129.58(5) . . ?
C10 N2 C11 120.3(6) . . ?
C10 N2 Cu1 127.8(4) . . ?
C11 N2 Cu1 111.7(4) . . ?
N1 C1 C2 124.7(5) . . ?
C1 C2 C3 119.7(9) . . ?
C2 C3 C4 118.3(9) . . ?
C5 C4 C12 118.3(10) . . ?
C5 C4 C3 126.7(9) . . ?
C12 C4 C3 114.9(9) . . ?
C6 C5 C4 121.9(9) . . ?
C5 C6 C7 120.4(10) . . ?
C8 C7 C6 120.5(10) . . ?
C8 C7 C11 118.8(10) . . ?
C6 C7 C11 120.3(11) . . ?
C7 C8 C9 121.0(10) . . ?
C10 C9 C8 115.0(10) . . ?
N2 C10 C9 122.6(9) . . ?
C7 C11 N2 122.0(9) . . ?
C7 C11 C12 122.4(9) . . ?
N2 C11 C12 115.5(7) . . ?
N1 C12 C11 117.4(7) . . ?
N1 C12 C4 126.1(9) . . ?
C11 C12 C4 116.4(8) . . ?
C13 N3 C24 118.1(4) . . ?
C13 N3 Cu2 130.91(5) . . ?
C24 N3 Cu2 110.7(4) . . ?
C22 N4 C23 118.0(6) . . ?
C22 N4 Cu2 130.0(5) . . ?
C23 N4 Cu2 111.9(5) . . ?
N3 C13 C14 123.7(5) . . ?
C13 C14 C15 120.0(10) . . ?
C14 C15 C16 119.7(11) . . ?
C15 C16 C24 117.8(10) . . ?
C15 C16 C17 126.5(10) . . ?
C24 C16 C17 115.4(9) . . ?
C18 C17 C16 121.7(10) . . ?
C17 C18 C19 124.3(11) . . ?
C20 C19 C23 116.9(9) . . ?
C20 C19 C18 127.4(10) . . ?
C23 C19 C18 115.7(10) . . ?
C21 C20 C19 121.9(10) . . ?
C20 C21 C22 118.4(11) . . ?
N4 C22 C21 121.9(9) . . ?
N4 C23 C24 115.4(8) . . ?
N4 C23 C19 122.9(9) . . ?
C24 C23 C19 121.7(9) . . ?
C23 C24 N3 118.6(8) . . ?
C23 C24 C16 121.0(9) . . ?
N3 C24 C16 120.4(9) . . ?
C36 N5 C25 115.3(4) . . ?
C36 N5 Cu3 114.0(4) . . ?
C25 N5 Cu3 130.77(4) . . ?
C34 N6 C35 120.0(6) . . ?
C34 N6 Cu3 128.4(5) . . ?
C35 N6 Cu3 111.6(4) . . ?
N5 C25 C26 125.0(5) . . ?
C27 C26 C25 119.6(10) . . ?
C26 C27 C28 119.7(10) . . ?
C36 C28 C29 118.9(10) . . ?
C36 C28 C27 116.3(9) . . ?
C29 C28 C27 124.5(10) . . ?
C30 C29 C28 119.2(9) . . ?
C31 C30 C29 120.9(10) . . ?
C30 C31 C35 121.3(10) . . ?
C30 C31 C32 124.8(10) . . ?
C35 C31 C32 113.9(9) . . ?
C33 C32 C31 122.0(10) . . ?
C32 C33 C34 117.8(10) . . ?
N6 C34 C33 122.4(9) . . ?
N6 C35 C31 123.9(8) . . ?
N6 C35 C36 117.0(8) . . ?
C31 C35 C36 119.2(9) . . ?
N5 C36 C35 115.8(8) . . ?
N5 C36 C28 123.7(9) . . ?
C35 C36 C28 120.4(9) . . ?
C37 N7 C48 117.7(4) . . ?
C37 N7 Cu4 130.51(5) . . ?
C48 N7 Cu4 111.7(4) . . ?
C46 N8 C47 120.2(6) . . ?
C46 N8 Cu4 126.2(5) . . ?
C47 N8 Cu4 113.5(4) . . ?
N7 C37 C38 122.8(5) . . ?
C39 C38 C37 120.4(10) . . ?
C38 C39 C40 118.6(10) . . ?
C48 C40 C39 118.9(9) . . ?
C48 C40 C41 117.3(9) . . ?
C39 C40 C41 123.8(9) . . ?
C42 C41 C40 121.6(9) . . ?
C43 C42 C41 116.8(9) . . ?
C47 C43 C42 123.2(10) . . ?
C47 C43 C44 114.7(9) . . ?
C42 C43 C44 122.0(9) . . ?
C45 C44 C43 120.9(10) . . ?
C44 C45 C46 119.8(10) . . ?
N8 C46 C45 119.3(9) . . ?
N8 C47 C43 125.1(9) . . ?
N8 C47 C48 115.1(8) . . ?
C43 C47 C48 119.8(9) . . ?
C47 C48 N7 117.2(7) . . ?
C47 C48 C40 121.1(9) . . ?
N7 C48 C40 121.4(8) . . ?
C49 N9 C60 115.4(4) . . ?
C49 N9 Cu5 130.65(4) . . ?
C60 N9 Cu5 113.9(4) . . ?
C58 N10 C59 117.6(5) . . ?
C58 N10 Cu5 129.1(4) . . ?
C59 N10 Cu5 112.9(4) . . ?
N9 C49 C50 123.9(4) . . ?
C51 C50 C49 118.4(8) . . ?
C50 C51 C52 122.0(9) . . ?
C60 C52 C51 114.1(9) . . ?
C60 C52 C53 118.7(9) . . ?
C51 C52 C53 127.1(9) . . ?
C54 C53 C52 121.3(9) . . ?
C53 C54 C55 122.4(9) . . ?
C59 C55 C56 116.0(9) . . ?
C59 C55 C54 117.4(9) . . ?
C56 C55 C54 126.5(9) . . ?
C57 C56 C55 119.0(9) . . ?
C56 C57 C58 123.2(9) . . ?
N10 C58 C57 121.2(8) . . ?
N10 C59 C55 122.9(8) . . ?
N10 C59 C60 115.3(7) . . ?
C55 C59 C60 121.8(9) . . ?
N9 C60 C52 125.7(8) . . ?
N9 C60 C59 115.7(7) . . ?
C52 C60 C59 118.2(9) . . ?
C61 N11 C72 115.7(8) . . ?
C61 N11 Cu6 130.66(7) . . ?
C72 N11 Cu6 113.6(8) . . ?
C70 N12 C71 118.6(13) . . ?
C70 N12 Cu6 128.2(7) . . ?
C71 N12 Cu6 113.2(11) . . ?
N11 C61 C62 121.4(11) . . ?
C63 C62 C61 120(2) . . ?
C62 C63 C64 121.7(19) . . ?
C63 C64 C72 114(2) . . ?
C63 C64 C65 133(2) . . ?
C72 C64 C65 113(2) . . ?
C66 C65 C64 124(3) . . ?
C66 C65 C68 34.8(18) . . ?
C64 C65 C68 89.4(13) . . ?
C65 C66 C68 117(4) . . ?
C69 C67 C68 121(2) . . ?
C66 C68 C71 135(3) . . ?
C66 C68 C67 114(3) . . ?
C71 C68 C67 111.2(19) . . ?
C66 C68 C65 29(2) . . ?
C71 C68 C65 106(2) . . ?
C67 C68 C65 142.3(18) . . ?
C67 C69 C70 114(2) . . ?
N12 C70 C69 125.5(15) . . ?
C68 C71 N12 129(2) . . ?
C68 C71 C72 115.3(19) . . ?
N12 C71 C72 114.8(17) . . ?
N11 C72 C64 127(2) . . ?
N11 C72 C71 117.2(13) . . ?
C64 C72 C71 115.7(19) . . ?
C2A N1A C6A 121.7(2) . . ?
C2A N1A C1'A 117.18(12) . . ?
C6A N1A C1'A 121.1(2) . . ?
O2A C2A N3A 120.8(3) . . ?
O2A C2A N1A 121.1(3) . . ?
N3A C2A N1A 118.1(3) . . ?
C4A N3A C2A 122.1(4) . . ?
C4A N3A Cu7 129.6(4) . . ?
C2A N3A Cu7 108.0(3) . . ?
N4A C4A N3A 120.1(5) . . ?
N4A C4A C5A 119.8(5) . . ?
N3A C4A C5A 120.1(5) . . ?
C6A C5A C4A 119.2(5) . . ?
C5A C6A N1A 118.9(4) . . ?
C1'A O1'A C4'A 108.7(6) . . ?
O1'A C1'A C2'A 108.0(6) . . ?
O1'A C1'A N1A 111.0(3) . . ?
C2'A C1'A N1A 113.7(5) . . ?
O2'A C2'A C1'A 115.5(10) . . ?
O2'A C2'A C3'A 110.2(10) . . ?
C1'A C2'A C3'A 101.7(9) . . ?
O3'A C3'A C4'A 109.0(9) . . ?
O3'A C3'A C2'A 114.2(10) . . ?
C4'A C3'A C2'A 98.9(9) . . ?
O1'A C4'A C5'A 107.5(8) . . ?
O1'A C4'A C3'A 101.4(8) . . ?
C5'A C4'A C3'A 113.0(9) . . ?
O4 C5'A C4'A 104.0(8) . . ?
C2B N1B C6B 120.8(4) . . ?
C2B N1B C1'B 116.88(16) . . ?
C6B N1B C1'B 122.3(3) . . ?
O2B C2B N1B 123.2(4) . . ?
O2B C2B N3B 118.7(4) . . ?
N1B C2B N3B 118.1(2) . . ?
C4B N3B C2B 122.0(5) . . ?
C4B N3B Cu7 129.9(6) . 2_656 ?
C2B N3B Cu7 107.9(3) . 2_656 ?
N4B C4B N3B 120.5(6) . . ?
N4B C4B C5B 121.8(5) . . ?
N3B C4B C5B 117.6(7) . . ?
C6B C5B C4B 119.3(5) . . ?
C5B C6B N1B 122.1(5) . . ?
C1'B O1'B C4'B 111.2(6) . . ?
O1'B C1'B N1B 109.7(3) . . ?
O1'B C1'B C2'B 105.3(5) . . ?
N1B C1'B C2'B 115.0(5) . . ?
O2'B C2'B C3'B 111.5(10) . . ?
O2'B C2'B C1'B 111.6(9) . . ?
C3'B C2'B C1'B 101.1(7) . . ?
O3'B C3'B C2'B 115.0(9) . . ?
O3'B C3'B C4'B 114.8(9) . . ?
C2'B C3'B C4'B 101.2(9) . . ?
O1'B C4'B C5'B 107.3(8) . . ?
O1'B C4'B C3'B 104.8(8) . . ?
C5'B C4'B C3'B 112.1(8) . . ?
O8 C5'B C4'B 105.4(7) . . ?
C6C N1C C2C 119.4(3) . . ?
C6C N1C C1'C 123.2(2) . . ?
C2C N1C C1'C 117.47(15) . . ?
O2C C2C N3C 123.9(3) . . ?
O2C C2C N1C 117.1(3) . . ?
N3C C2C N1C 119.0(3) . . ?
C4C N3C C2C 121.0(4) . . ?
C4C N3C Cu7 132.1(4) . 1_556 ?
C2C N3C Cu7 106.8(3) . 1_556 ?
N4C C4C N3C 117.1(4) . . ?
N4C C4C C5C 123.9(5) . . ?
N3C C4C C5C 119.0(5) . . ?
C6C C5C C4C 123.7(5) . . ?
C5C C6C N1C 118.0(4) . . ?
C4'C O1'C C1'C 109.2(6) . . ?
O1'C C1'C N1C 105.8(3) . . ?
O1'C C1'C C2'C 106.2(5) . . ?
N1C C1'C C2'C 112.3(4) . . ?
O2'C C2'C C3'C 110.0(9) . . ?
O2'C C2'C C1'C 107.4(8) . . ?
C3'C C2'C C1'C 104.5(7) . . ?
O3'C C3'C C2'C 116.2(9) . . ?
O3'C C3'C C4'C 112.8(9) . . ?
C2'C C3'C C4'C 100.3(8) . . ?
O1'C C4'C C3'C 107.2(8) . . ?
O1'C C4'C C5'C 109.0(8) . . ?
C3'C C4'C C5'C 111.0(9) . . ?
O12 C5'C C4'C 109.5(8) . . ?
C2D N1D C6D 120.1(3) . . ?
C2D N1D C1'D 117.68(13) . . ?
C6D N1D C1'D 122.3(2) . . ?
O2D C2D N3D 120.4(3) . . ?
O2D C2D N1D 120.6(3) . . ?
N3D C2D N1D 119.0(2) . . ?
C4D N3D C2D 120.1(4) . . ?
C4D N3D Cu7 133.8(4) . . ?
C2D N3D Cu7 106.0(3) . . ?
N3D C4D N4D 118.1(5) . . ?
N3D C4D C5D 123.4(5) . . ?
N4D C4D C5D 118.5(5) . . ?
C6D C5D C4D 116.3(5) . . ?
C5D C6D N1D 121.2(4) . . ?
C1'D O1'D C4'D 107.4(10) . . ?
C2'D C1'D O1'D 110.4(10) . . ?
C2'D C1'D N1D 115.8(9) . . ?
O1'D C1'D N1D 111.2(4) . . ?
C1'D C2'D O2'D 111.1(17) . . ?
C1'D C2'D C3'D 103.7(16) . . ?
O2'D C2'D C3'D 104.1(17) . . ?
O3'D C3'D C2'D 120(2) . . ?
O3'D C3'D C4'D 108.7(16) . . ?
C2'D C3'D C4'D 96.7(14) . . ?
O1'D C4'D C5'D 113.1(18) . . ?
O1'D C4'D C3'D 101.1(14) . . ?
C5'D C4'D C3'D 105.6(16) . . ?
O16 C5'D C4'D 110.6(16) 2_546 . ?
O1N N1N O2N 119.0(6) . . ?
O1N N1N O3N 122.2(7) . . ?
O2N N1N O3N 118.8(5) . . ?
O5N N2N O4N 137.7(7) . . ?
O5N N2N O6N 94.0(4) . . ?
O4N N2N O6N 100.7(6) . . ?
O8N N3N O7N 148.56(15) . . ?
O8N N3N O9N 89.8(6) . . ?
O7N N3N O9N 91.4(5) . . ?
C8AS C9AS C5AS 145.7(17) . . ?
C9AS C8AS N2AS 122(2) . . ?
C9AS C8AS C7AS 127(2) . . ?
N2AS C8AS C7AS 101.9(19) . . ?
O6AS C5AS C9AS 105.6(8) . . ?
O6AS C5AS O3AS 105.6(8) . . ?
C9AS C5AS O3AS 120.7(18) . . ?
O4AS C7AS O5AS 111.88(18) . . ?
O4AS C7AS C8AS 106.1(8) . . ?
O5AS C7AS C8AS 94.6(6) . . ?
O1AS C4AS C3AS 125.5(17) . . ?
O1AS C4AS O2AS 121.4(17) . . ?
C3AS C4AS O2AS 113.0(14) . . ?
C4AS C3AS C2AS 152(2) . . ?
O7AS C1AS O8AS 112.6(18) . . ?
O7AS C1AS C2AS 105.9(8) . . ?
O8AS C1AS C2AS 94.3(6) . . ?
N1AS C2AS C3AS 123.3(6) . . ?
N1AS C2AS C1AS 105.7(8) . . ?
C3AS C2AS C1AS 131.0(15) . . ?

_refine_diff_density_max         2.022
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.134


# Details about the Squeezed Material
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 -0.022 0.164 0.140 3405 1978 ' '
2 0.256 0.959 0.223 17 8 ' '
3 0.346 0.709 0.231 21 9 ' '
4 0.654 0.209 0.769 21 9 ' '
5 0.744 0.459 0.777 16 8 ' '
_platon_squeeze_details          
;
;
_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'single crystal to single crystal transformation soaking in saturated solution'
