# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1451824'
_audit_update_record             
;
2017-07-22 deposited with the CCDC.
2018-03-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C44 H72 N4 O18 P6 Zn2, 2(H2 O)'
_chemical_formula_sum            'C44 H76 N4 O20 P6 Zn2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1297.64

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6054(8)
_cell_length_b                   16.7131(15)
_cell_length_c                   39.418(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.227(2)
_cell_angle_gamma                90
_cell_volume                     5664.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      23.81
_cell_measurement_temperature    100(2)

_exptl_crystal_description       'square prism'
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2712

_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            167545
_diffrn_reflns_av_R_equivalents  0.1497
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46

_refine_special_details          'Refined as a 2-component twin.'

_reflns_number_total             10064
_reflns_number_gt                7417
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1740
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_number_reflns         10064
_refine_ls_number_parameters     715
_refine_ls_number_restraints     11
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0736P)²+38.6779P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.800
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
Zn Zn 0.2839 1.4301 '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'

_computing_data_collection       'Bruker Instrument Service(Bruker AXS)'
_computing_cell_refinement       'APEX2  (Bruker AXS)'
_computing_data_reduction        'SAINT  (Bruker AXS)'
_computing_structure_solution    'SHELXTL V6.14 (Bruker AXS)'
_computing_structure_refinement  'SHELXTL V6.14 (Bruker AXS)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  
'PLATON V1.16 (Spek, 2009), SHELXTL V6.14 (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.8203(9) 0.0045(5) 1.22017(18) 0.0167(16) Uani d . . . 1 . .
H H1 0.8568 -0.0199 1.2008 0.02 Uiso calc U . R 1 . .
C C2 0.8649(9) -0.0264(5) 1.2514(2) 0.0212(19) Uani d . . . 1 . .
H H2 0.9305 -0.0706 1.2529 0.025 Uiso calc U . R 1 . .
C C3 0.8123(9) 0.0081(5) 1.28021(19) 0.0206(18) Uani d . . . 1 . .
H H3 0.8406 -0.012 1.3016 0.025 Uiso calc U . R 1 . .
C C4 0.7151(9) 0.0744(5) 1.27664(19) 0.0202(18) Uani d . . . 1 . .
H H4 0.6772 0.0993 1.2957 0.024 Uiso calc U . R 1 . .
C C5 0.6753(8) 0.1029(4) 1.24473(18) 0.0138(16) Uani d . . . 1 . .
C C6 0.5729(8) 0.1735(4) 1.23839(19) 0.0141(16) Uani d . . . 1 . .
C C7 0.5037(9) 0.2153(5) 1.26431(19) 0.0183(17) Uani d . . . 1 . .
H H7 0.5212 0.2 1.2868 0.022 Uiso calc U . R 1 . .
C C8 0.4086(9) 0.2798(5) 1.25634(19) 0.0175(17) Uani d . . . 1 . .
H H8 0.3615 0.3086 1.2733 0.021 Uiso calc U . R 1 . .
C C9 0.3853(9) 0.3003(5) 1.2230(2) 0.0198(18) Uani d . . . 1 . .
H H9 0.3205 0.343 1.2171 0.024 Uiso calc U . R 1 . .
C C10 0.4577(9) 0.2579(4) 1.1982(2) 0.0193(17) Uani d . . . 1 . .
H H10 0.4431 0.2733 1.1756 0.023 Uiso calc U . R 1 . .
C C11 0.4772(9) 0.2393(4) 0.80037(19) 0.0171(17) Uani d . . . 1 . .
H H11 0.4715 0.2256 0.8232 0.021 Uiso calc U . R 1 . .
C C12 0.3942(9) 0.1958(4) 0.7764(2) 0.0187(17) Uani d . . . 1 . .
H H12 0.3341 0.1526 0.7829 0.022 Uiso calc U . R 1 . .
C C13 0.4001(9) 0.2162(5) 0.7427(2) 0.0203(18) Uani d . . . 1 . .
H H13 0.3433 0.1876 0.7262 0.024 Uiso calc U . R 1 . .
C C14 0.4918(9) 0.2800(5) 0.73372(19) 0.0184(17) Uani d . . . 1 . .
H H14 0.4982 0.2947 0.7111 0.022 Uiso calc U . R 1 . .
C C15 0.5735(8) 0.3217(4) 0.75863(19) 0.0153(16) Uani d . . . 1 . .
C C16 0.6722(8) 0.3923(4) 0.75196(17) 0.0137(17) Uani d . . . 1 . .
C C17 0.6978(10) 0.4190(5) 0.7193(2) 0.0234(19) Uani d . . . 1 . .
H H17 0.6542 0.3923 0.7005 0.028 Uiso calc U . R 1 . .
C C18 0.7896(9) 0.4863(5) 0.7151(2) 0.0231(19) Uani d . . . 1 . .
H H18 0.8077 0.5058 0.6935 0.028 Uiso calc U . R 1 . .
C C19 0.8531(10) 0.5235(5) 0.7434(2) 0.0216(18) Uani d . . . 1 . .
H H19 0.9154 0.5686 0.7413 0.026 Uiso calc U . R 1 . .
C C20 0.8231(9) 0.4932(4) 0.7751(2) 0.0196(17) Uani d . . . 1 . .
H H20 0.8667 0.5187 0.7941 0.024 Uiso calc U . R 1 . .
C C21 0.7385(9) 0.2800(5) 1.10123(18) 0.0176(17) Uani d . . . 1 . .
H H21A 0.7582 0.2347 1.0866 0.021 Uiso calc U . R 1 . .
H H21B 0.6306 0.2772 1.1074 0.021 Uiso calc U . R 1 . .
C C22 0.7622(9) 0.3563(4) 1.08130(18) 0.0184(17) Uani d . . . 1 . .
H H22A 0.8729 0.3655 1.0795 0.022 Uiso calc U . R 1 . .
H H22B 0.7201 0.4008 1.0938 0.022 Uiso calc U . R 1 . .
C C23 0.6860(9) 0.3550(4) 1.04549(18) 0.0185(17) Uani d . . . 1 . .
H H23A 0.7195 0.3076 1.0337 0.022 Uiso calc U . R 1 . .
H H23B 0.5739 0.3523 1.0471 0.022 Uiso calc U . R 1 . .
C C24 0.7279(10) 0.4290(4) 1.02515(18) 0.0190(17) Uani d . . . 1 . .
H H24A 0.6814 0.4756 1.0354 0.023 Uiso calc U . R 1 . .
H H24B 0.8398 0.436 1.0266 0.023 Uiso calc U . R 1 . .
C C25 0.6747(9) 0.4253(4) 0.98786(17) 0.0165(17) Uani d . . . 1 . .
H H25A 0.7117 0.3759 0.9781 0.02 Uiso calc U . R 1 . .
H H25B 0.5619 0.4246 0.9862 0.02 Uiso calc U . R 1 . .
C C26 0.7332(10) 0.4955(5) 0.96740(19) 0.0227(18) Uani d . . . 1 . .
H H26A 0.8458 0.4974 0.9697 0.027 Uiso calc U . R 1 . .
H H26B 0.6931 0.5448 0.9767 0.027 Uiso calc U . R 1 . .
C C27 0.6852(9) 0.4907(5) 0.92969(18) 0.0192(17) Uani d . . . 1 . .
H H27A 0.7234 0.4409 0.9205 0.023 Uiso calc U . R 1 . .
H H27B 0.5726 0.4901 0.9273 0.023 Uiso calc U . R 1 . .
C C28 0.7477(10) 0.5605(4) 0.90930(19) 0.0213(18) Uani d . . . 1 . .
H H28A 0.8597 0.5635 0.913 0.026 Uiso calc U . R 1 . .
H H28B 0.7036 0.61 0.9175 0.026 Uiso calc U . R 1 . .
C C29 0.2943(9) 0.1754(5) 1.08048(18) 0.0191(17) Uani d . . . 1 . .
H H29A 0.2982 0.2331 1.0831 0.023 Uiso calc U . R 1 . .
H H29B 0.3765 0.1601 1.0656 0.023 Uiso calc U . R 1 . .
C C30 0.1368(9) 0.1524(5) 1.06336(19) 0.0205(18) Uani d . . . 1 . .
H H30A 0.1279 0.0946 1.063 0.025 Uiso calc U . R 1 . .
H H30B 0.0541 0.1732 1.0769 0.025 Uiso calc U . R 1 . .
C C31 0.1144(9) 0.1833(5) 1.02761(18) 0.0208(18) Uani d . . . 1 . .
H H31A 0.0204 0.16 1.0175 0.025 Uiso calc U . R 1 . .
H H31B 0.201 0.1657 1.0145 0.025 Uiso calc U . R 1 . .
C C32 0.1023(10) 0.2750(4) 1.02529(19) 0.0201(18) Uani d . . . 1 . .
H H32A 0.0131 0.2923 1.0377 0.024 Uiso calc U . R 1 . .
H H32B 0.1943 0.2983 1.0363 0.024 Uiso calc U . R 1 . .
C C33 0.0863(9) 0.3069(5) 0.98923(18) 0.0210(18) Uani d . . . 1 . .
H H33A -0.0025 0.2815 0.9778 0.025 Uiso calc U . R 1 . .
H H33B 0.0657 0.3639 0.9901 0.025 Uiso calc U . R 1 . .
C C34 0.2289(9) 0.2929(5) 0.96859(19) 0.0207(18) Uani d . . . 1 . .
H H34A 0.24 0.2359 0.9647 0.025 Uiso calc U . R 1 . .
H H34B 0.3202 0.3108 0.9817 0.025 Uiso calc U . R 1 . .
C C35 0.2233(9) 0.3357(5) 0.93453(18) 0.0175(17) Uani d . . . 1 . .
H H35A 0.2154 0.393 0.9382 0.021 Uiso calc U . R 1 . .
H H35B 0.1317 0.3187 0.9213 0.021 Uiso calc U . R 1 . .
C C36 0.3679(9) 0.3179(5) 0.91480(18) 0.0176(17) Uani d . . . 1 . .
H H36A 0.3722 0.2608 0.9107 0.021 Uiso calc U . R 1 . .
H H36B 0.4587 0.332 0.9289 0.021 Uiso calc U . R 1 . .
C C37 0.7245(9) -0.0608(4) 1.08713(18) 0.0179(17) Uani d . . . 1 . .
H H37A 0.8372 -0.0631 1.0873 0.021 Uiso calc U . R 1 . .
H H37B 0.6847 -0.1099 1.077 0.021 Uiso calc U . R 1 . .
C C38 0.6690(9) 0.0101(4) 1.06528(18) 0.0182(17) Uani d . . . 1 . .
H H38A 0.5564 0.0088 1.0628 0.022 Uiso calc U . R 1 . .
H H38B 0.6984 0.0595 1.0767 0.022 Uiso calc U . R 1 . .
C C39 0.7372(10) 0.0088(5) 1.03041(18) 0.0199(18) Uani d . . . 1 . .
H H39A 0.7072 -0.0408 1.0192 0.024 Uiso calc U . R 1 . .
H H39B 0.8498 0.0091 1.0331 0.024 Uiso calc U . R 1 . .
C C40 0.6869(9) 0.0785(4) 1.00765(19) 0.0194(17) Uani d . . . 1 . .
H H40A 0.7119 0.1282 1.0193 0.023 Uiso calc U . R 1 . .
H H40B 0.575 0.0765 1.0038 0.023 Uiso calc U . R 1 . .
C C41 0.7640(9) 0.0785(4) 0.97322(18) 0.0184(17) Uani d . . . 1 . .
H H41A 0.8759 0.0768 0.9772 0.022 Uiso calc U . R 1 . .
H H41B 0.7335 0.0303 0.961 0.022 Uiso calc U . R 1 . .
C C42 0.7235(9) 0.1505(5) 0.95089(18) 0.0178(17) Uani d . . . 1 . .
H H42A 0.7388 0.1992 0.964 0.021 Uiso calc U . R 1 . .
H H42B 0.6148 0.1477 0.9436 0.021 Uiso calc U . R 1 . .
C C43 0.8236(9) 0.1537(4) 0.91979(18) 0.0188(17) Uani d . . . 1 . .
H H43A 0.9319 0.1581 0.9273 0.023 Uiso calc U . R 1 . .
H H43B 0.8114 0.1039 0.9074 0.023 Uiso calc U . R 1 . .
C C44 0.7837(9) 0.2226(5) 0.89602(19) 0.0202(18) Uani d . . . 1 . .
H H44A 0.795 0.2723 0.9086 0.024 Uiso calc U . R 1 . .
H H44B 0.6755 0.2179 0.8885 0.024 Uiso calc U . R 1 . .
N N2 0.5487(7) 0.1949(4) 1.20578(15) 0.0166(14) Uani d . . . 1 . .
N N3 0.7266(7) 0.0683(4) 1.21637(15) 0.0149(14) Uani d . . . 1 . .
N N4 0.5664(7) 0.3012(3) 0.79159(14) 0.0122(13) Uani d . . . 1 . .
N N5 0.7345(7) 0.4290(4) 0.77958(15) 0.0158(14) Uani d . . . 1 . .
O O1 0.4915(6) 0.1515(3) 1.13382(12) 0.0165(11) Uani d . . . 1 . .
O O2 0.7218(6) 0.0220(3) 1.14490(12) 0.0173(12) Uani d . . . 1 . .
O O3 0.8332(6) 0.1926(3) 1.15642(12) 0.0174(12) Uani d . . . 1 . .
O O4 0.8150(7) 0.3405(3) 1.16360(13) 0.0255(13) Uani d . . . 1 . .
H H4A 0.8291 0.3837 1.1543 0.038 Uiso calc U . R 1 . .
O O5 1.0285(6) 0.2819(3) 1.12950(13) 0.0174(12) Uani d . . . 1 . .
O O6 0.2075(6) 0.1632(3) 1.14530(13) 0.0214(12) Uani d . . D 1 . .
O O7 0.3013(6) 0.0410(3) 1.11786(14) 0.0206(12) Uani d . . . 1 . .
O O8 0.4877(6) -0.0659(3) 1.13064(15) 0.0225(13) Uani d . . D 1 . .
O O9 0.7297(6) -0.1276(3) 1.15002(13) 0.0209(12) Uani d . . D 1 . .
O O10 1.0705(6) 0.2211(3) 0.87082(12) 0.0171(12) Uani d . . . 1 . .
O O11 0.8539(6) 0.1553(3) 0.83602(13) 0.0191(12) Uani d . . D 1 . .
O O12 0.8656(6) 0.3036(3) 0.83982(13) 0.0181(12) Uani d . . . 1 . .
O O13 0.5356(6) 0.3518(3) 0.86118(12) 0.0151(11) Uani d . . . 1 . .
O O14 0.2457(6) 0.3353(3) 0.85063(13) 0.0211(12) Uani d . . . 1 . .
H H14A 0.2004 0.2989 0.8601 0.032 Uiso calc U . R 1 . .
O O15 0.3467(6) 0.4571(3) 0.87952(13) 0.0194(12) Uani d . . . 1 . .
O O16 0.7732(6) 0.4754(3) 0.85206(12) 0.0184(12) Uani d . . . 1 . .
O O17 0.7672(6) 0.6254(3) 0.84674(13) 0.0204(12) Uani d . . D 1 . .
O O18 0.5260(6) 0.5580(3) 0.85791(14) 0.0209(12) Uani d . . . 1 . .
H H18A 0.4835 0.5178 0.865 0.031 Uiso calc U . R 1 . .
O O19 0.0866(7) 0.5178(3) 0.84921(17) 0.0309(15) Uani d . . D 1 . .
O O21 0.9570(7) 0.0149(3) 0.85473(17) 0.0309(15) Uani d . . D 1 . .
P P1 0.6636(2) -0.05477(11) 1.12996(5) 0.0151(4) Uani d . . . 1 . .
P P2 0.3319(2) 0.13043(12) 1.12111(5) 0.0151(4) Uani d . . . 1 . .
P P3 0.8600(2) 0.27118(11) 1.13917(5) 0.0134(4) Uani d . . . 1 . .
P P4 0.7031(2) 0.55137(11) 0.86459(5) 0.0151(4) Uani d . . . 1 . .
P P5 0.3794(2) 0.36870(12) 0.87502(5) 0.0148(4) Uani d . . . 1 . .
P P6 0.8999(2) 0.22803(11) 0.85959(5) 0.0133(4) Uani d . . . 1 . .
Zn Zn1 0.65911(10) 0.12471(5) 1.16867(2) 0.0131(2) Uani d . . . 1 . .
Zn Zn2 0.69312(10) 0.37451(5) 0.82756(2) 0.0131(2) Uani d . . . 1 . .
H H1W 0.148(6) 0.485(3) 0.8585(18) 0.02 Uiso d U . D 1 . .
H H2W -0.003(4) 0.499(4) 0.8509(19) 0.02 Uiso d U . D 1 . .
H H3W 0.891(5) -0.017(3) 0.8619(19) 0.02 Uiso d U . D 1 . .
H H4W 1.042(4) -0.009(4) 0.8554(19) 0.02 Uiso d U . D 1 . .
H H6W 0.135(6) 0.196(4) 1.145(2) 0.02 Uiso d U . D 1 . .
H H8W 0.411(6) -0.035(4) 1.1276(19) 0.02 Uiso d U . D 1 . .
H H9W 0.806(6) -0.156(4) 1.1452(19) 0.02 Uiso d U . D 1 . .
H H11W 0.898(8) 0.117(3) 0.8462(18) 0.02 Uiso d U . D 1 . .
H H17W 0.847(6) 0.654(4) 0.850(2) 0.02 Uiso d U . D 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N3 . 1.341(10) ?
C1 C2 . 1.377(10) ?
C2 C3 . 1.365(11) ?
C3 C4 . 1.392(11) ?
C4 C5 . 1.376(10) ?
C5 N3 . 1.349(9) ?
C5 C6 . 1.487(11) ?
C6 N2 . 1.343(9) ?
C6 C7 . 1.391(10) ?
C7 C8 . 1.382(11) ?
C8 C9 . 1.365(11) ?
C9 C10 . 1.378(11) ?
C10 N2 . 1.339(10) ?
C11 N4 . 1.342(9) ?
C11 C12 . 1.370(11) ?
C12 C13 . 1.376(11) ?
C13 C14 . 1.381(11) ?
C14 C15 . 1.374(10) ?
C15 N4 . 1.347(9) ?
C15 C16 . 1.483(10) ?
C16 N5 . 1.343(9) ?
C16 C17 . 1.390(10) ?
C17 C18 . 1.387(12) ?
C18 C19 . 1.372(11) ?
C19 C20 . 1.380(11) ?
C20 N5 . 1.332(10) ?
C21 C22 . 1.516(10) ?
C21 P3 . 1.797(7) ?
C22 C23 . 1.534(10) ?
C23 C24 . 1.525(10) ?
C24 C25 . 1.524(10) ?
C25 C26 . 1.521(10) ?
C26 C27 . 1.530(10) ?
C27 C28 . 1.527(10) ?
C28 P4 . 1.796(8) ?
C29 C30 . 1.539(11) ?
C29 P2 . 1.787(7) ?
C30 C31 . 1.506(10) ?
C31 C32 . 1.538(11) ?
C32 C33 . 1.519(10) ?
C33 C34 . 1.516(10) ?
C34 C35 . 1.521(10) ?
C35 C36 . 1.522(10) ?
C36 P5 . 1.789(7) ?
C37 C38 . 1.530(10) ?
C37 P1 . 1.790(8) ?
C38 C39 . 1.516(10) ?
C39 C40 . 1.523(10) ?
C40 C41 . 1.533(10) ?
C41 C42 . 1.523(10) ?
C42 C43 . 1.526(10) ?
C43 C44 . 1.516(10) ?
C44 P6 . 1.784(8) ?
N2 Zn1 . 2.127(6) ?
N3 Zn1 . 2.163(6) ?
N4 Zn2 . 2.140(6) ?
N5 Zn2 . 2.141(6) ?
O1 P2 . 1.486(5) ?
O1 Zn1 . 2.004(5) ?
O2 P1 . 1.491(5) ?
O2 Zn1 . 2.038(5) ?
O3 P3 . 1.500(5) ?
O3 Zn1 . 1.955(5) ?
O4 P3 . 1.564(5) ?
O5 P3 . 1.524(5) ?
O6 P2 . 1.560(6) ?
O7 P2 . 1.522(5) ?
O8 P1 . 1.526(6) ?
O9 P1 . 1.548(5) ?
O10 P6 . 1.521(6) ?
O11 P6 . 1.571(5) ?
O12 P6 . 1.507(5) ?
O12 Zn2 . 1.945(5) ?
O13 P5 . 1.497(5) ?
O13 Zn2 . 1.969(5) ?
O14 P5 . 1.574(5) ?
O15 P5 . 1.516(5) ?
O16 P4 . 1.498(5) ?
O16 Zn2 . 2.049(5) ?
O17 P4 . 1.536(5) ?
O18 P4 . 1.541(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 C1 C2 . . 122.9(7) ?
C3 C2 C1 . . 119.7(8) ?
C2 C3 C4 . . 118.0(7) ?
C5 C4 C3 . . 119.7(7) ?
N3 C5 C4 . . 122.1(7) ?
N3 C5 C6 . . 114.3(6) ?
C4 C5 C6 . . 123.6(7) ?
N2 C6 C7 . . 121.0(7) ?
N2 C6 C5 . . 116.2(6) ?
C7 C6 C5 . . 122.9(7) ?
C8 C7 C6 . . 119.5(7) ?
C9 C8 C7 . . 118.5(7) ?
C8 C9 C10 . . 120.1(7) ?
N2 C10 C9 . . 121.4(7) ?
N4 C11 C12 . . 121.3(7) ?
C11 C12 C13 . . 119.8(7) ?
C12 C13 C14 . . 118.8(7) ?
C15 C14 C13 . . 119.3(7) ?
N4 C15 C14 . . 121.3(7) ?
N4 C15 C16 . . 114.9(6) ?
C14 C15 C16 . . 123.8(7) ?
N5 C16 C17 . . 122.1(7) ?
N5 C16 C15 . . 115.7(6) ?
C17 C16 C15 . . 122.2(7) ?
C18 C17 C16 . . 118.8(8) ?
C19 C18 C17 . . 118.8(7) ?
C18 C19 C20 . . 119.0(8) ?
N5 C20 C19 . . 123.0(8) ?
C22 C21 P3 . . 114.5(5) ?
C21 C22 C23 . . 113.8(6) ?
C24 C23 C22 . . 111.8(6) ?
C25 C24 C23 . . 114.0(6) ?
C26 C25 C24 . . 112.8(6) ?
C25 C26 C27 . . 113.1(6) ?
C28 C27 C26 . . 112.5(6) ?
C27 C28 P4 . . 112.6(5) ?
C30 C29 P2 . . 114.4(5) ?
C31 C30 C29 . . 113.8(6) ?
C30 C31 C32 . . 113.7(6) ?
C33 C32 C31 . . 114.1(6) ?
C34 C33 C32 . . 113.7(6) ?
C33 C34 C35 . . 113.8(6) ?
C34 C35 C36 . . 111.1(6) ?
C35 C36 P5 . . 115.4(5) ?
C38 C37 P1 . . 113.0(5) ?
C39 C38 C37 . . 112.1(6) ?
C38 C39 C40 . . 114.3(6) ?
C39 C40 C41 . . 113.5(6) ?
C42 C41 C40 . . 114.5(6) ?
C41 C42 C43 . . 111.6(6) ?
C44 C43 C42 . . 113.7(6) ?
C43 C44 P6 . . 114.6(5) ?
C10 N2 C6 . . 119.5(6) ?
C10 N2 Zn1 . . 123.5(5) ?
C6 N2 Zn1 . . 117.0(5) ?
C1 N3 C5 . . 117.6(6) ?
C1 N3 Zn1 . . 125.7(5) ?
C5 N3 Zn1 . . 116.6(5) ?
C11 N4 C15 . . 119.5(6) ?
C11 N4 Zn2 . . 123.5(5) ?
C15 N4 Zn2 . . 116.9(5) ?
C20 N5 C16 . . 118.2(6) ?
C20 N5 Zn2 . . 125.2(5) ?
C16 N5 Zn2 . . 116.5(5) ?
P2 O1 Zn1 . . 144.0(3) ?
P1 O2 Zn1 . . 144.7(3) ?
P3 O3 Zn1 . . 138.8(3) ?
P6 O12 Zn2 . . 140.5(3) ?
P5 O13 Zn2 . . 149.3(3) ?
P4 O16 Zn2 . . 136.1(3) ?
O2 P1 O8 . . 114.6(3) ?
O2 P1 O9 . . 111.4(3) ?
O8 P1 O9 . . 103.9(3) ?
O2 P1 C37 . . 108.3(3) ?
O8 P1 C37 . . 109.7(4) ?
O9 P1 C37 . . 108.8(3) ?
O1 P2 O7 . . 114.6(3) ?
O1 P2 O6 . . 111.0(3) ?
O7 P2 O6 . . 106.0(3) ?
O1 P2 C29 . . 109.6(3) ?
O7 P2 C29 . . 108.2(3) ?
O6 P2 C29 . . 107.2(3) ?
O3 P3 O5 . . 112.4(3) ?
O3 P3 O4 . . 108.8(3) ?
O5 P3 O4 . . 109.1(3) ?
O3 P3 C21 . . 110.7(3) ?
O5 P3 C21 . . 108.1(3) ?
O4 P3 C21 . . 107.6(3) ?
O16 P4 O17 . . 112.1(3) ?
O16 P4 O18 . . 114.4(3) ?
O17 P4 O18 . . 103.5(3) ?
O16 P4 C28 . . 108.8(3) ?
O17 P4 C28 . . 108.3(3) ?
O18 P4 C28 . . 109.5(4) ?
O13 P5 O15 . . 113.6(3) ?
O13 P5 O14 . . 110.9(3) ?
O15 P5 O14 . . 106.4(3) ?
O13 P5 C36 . . 108.1(3) ?
O15 P5 C36 . . 110.1(3) ?
O14 P5 C36 . . 107.6(3) ?
O12 P6 O10 . . 112.4(3) ?
O12 P6 O11 . . 107.6(3) ?
O10 P6 O11 . . 109.3(3) ?
O12 P6 C44 . . 110.7(3) ?
O10 P6 C44 . . 109.1(3) ?
O11 P6 C44 . . 107.5(4) ?
O3 Zn1 O1 . . 103.8(2) ?
O3 Zn1 O2 . . 99.0(2) ?
O1 Zn1 O2 . . 94.0(2) ?
O3 Zn1 N2 . . 102.5(2) ?
O1 Zn1 N2 . . 91.1(2) ?
O2 Zn1 N2 . . 156.0(2) ?
O3 Zn1 N3 . . 106.6(2) ?
O1 Zn1 N3 . . 148.8(2) ?
O2 Zn1 N3 . . 88.0(2) ?
N2 Zn1 N3 . . 75.8(2) ?
O12 Zn2 O13 . . 104.7(2) ?
O12 Zn2 O16 . . 98.3(2) ?
O13 Zn2 O16 . . 94.0(2) ?
O12 Zn2 N4 . . 100.4(2) ?
O13 Zn2 N4 . . 89.4(2) ?
O16 Zn2 N4 . . 159.5(2) ?
O12 Zn2 N5 . . 109.1(2) ?
O13 Zn2 N5 . . 145.0(2) ?
O16 Zn2 N5 . . 90.1(2) ?
N4 Zn2 N5 . . 75.9(2) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N3 C1 C2 C3 . . . . 0.3(12) ?
C1 C2 C3 C4 . . . . -0.4(12) ?
C2 C3 C4 C5 . . . . -0.1(11) ?
C3 C4 C5 N3 . . . . 0.6(11) ?
C3 C4 C5 C6 . . . . -179.7(7) ?
N3 C5 C6 N2 . . . . -1.9(9) ?
C4 C5 C6 N2 . . . . 178.3(7) ?
N3 C5 C6 C7 . . . . 177.4(7) ?
C4 C5 C6 C7 . . . . -2.4(11) ?
N2 C6 C7 C8 . . . . 0.0(11) ?
C5 C6 C7 C8 . . . . -179.3(7) ?
C6 C7 C8 C9 . . . . 0.2(11) ?
C7 C8 C9 C10 . . . . -1.0(11) ?
C8 C9 C10 N2 . . . . 1.7(12) ?
N4 C11 C12 C13 . . . . -0.9(11) ?
C11 C12 C13 C14 . . . . 0.8(11) ?
C12 C13 C14 C15 . . . . -0.5(11) ?
C13 C14 C15 N4 . . . . 0.3(11) ?
C13 C14 C15 C16 . . . . -178.4(7) ?
N4 C15 C16 N5 . . . . -3.4(9) ?
C14 C15 C16 N5 . . . . 175.4(7) ?
N4 C15 C16 C17 . . . . 177.0(7) ?
C14 C15 C16 C17 . . . . -4.3(11) ?
N5 C16 C17 C18 . . . . -0.6(11) ?
C15 C16 C17 C18 . . . . 179.0(7) ?
C16 C17 C18 C19 . . . . 0.7(11) ?
C17 C18 C19 C20 . . . . -0.3(12) ?
C18 C19 C20 N5 . . . . -0.1(12) ?
P3 C21 C22 C23 . . . . 167.2(5) ?
C21 C22 C23 C24 . . . . -173.7(7) ?
C22 C23 C24 C25 . . . . 171.7(6) ?
C23 C24 C25 C26 . . . . -173.7(7) ?
C24 C25 C26 C27 . . . . 177.9(7) ?
C25 C26 C27 C28 . . . . -178.7(7) ?
C26 C27 C28 P4 . . . . 175.9(6) ?
P2 C29 C30 C31 . . . . -173.6(6) ?
C29 C30 C31 C32 . . . . -66.9(9) ?
C30 C31 C32 C33 . . . . 177.6(7) ?
C31 C32 C33 C34 . . . . -66.0(10) ?
C32 C33 C34 C35 . . . . -171.0(7) ?
C33 C34 C35 C36 . . . . -178.8(7) ?
C34 C35 C36 P5 . . . . -177.2(5) ?
P1 C37 C38 C39 . . . . 173.3(6) ?
C37 C38 C39 C40 . . . . -179.5(7) ?
C38 C39 C40 C41 . . . . 176.9(7) ?
C39 C40 C41 C42 . . . . -176.3(7) ?
C40 C41 C42 C43 . . . . 170.8(7) ?
C41 C42 C43 C44 . . . . 177.8(7) ?
C42 C43 C44 P6 . . . . 179.6(5) ?
C9 C10 N2 C6 . . . . -1.5(11) ?
C9 C10 N2 Zn1 . . . . 178.3(6) ?
C7 C6 N2 C10 . . . . 0.6(11) ?
C5 C6 N2 C10 . . . . 180.0(6) ?
C7 C6 N2 Zn1 . . . . -179.1(5) ?
C5 C6 N2 Zn1 . . . . 0.2(8) ?
C2 C1 N3 C5 . . . . 0.2(11) ?
C2 C1 N3 Zn1 . . . . 176.8(6) ?
C4 C5 N3 C1 . . . . -0.6(10) ?
C6 C5 N3 C1 . . . . 179.6(6) ?
C4 C5 N3 Zn1 . . . . -177.6(5) ?
C6 C5 N3 Zn1 . . . . 2.7(8) ?
C12 C11 N4 C15 . . . . 0.7(10) ?
C12 C11 N4 Zn2 . . . . 177.8(5) ?
C14 C15 N4 C11 . . . . -0.4(10) ?
C16 C15 N4 C11 . . . . 178.4(6) ?
C14 C15 N4 Zn2 . . . . -177.7(6) ?
C16 C15 N4 Zn2 . . . . 1.1(8) ?
C19 C20 N5 C16 . . . . 0.2(11) ?
C19 C20 N5 Zn2 . . . . 176.3(6) ?
C17 C16 N5 C20 . . . . 0.2(11) ?
C15 C16 N5 C20 . . . . -179.5(6) ?
C17 C16 N5 Zn2 . . . . -176.3(6) ?
C15 C16 N5 Zn2 . . . . 4.1(8) ?
Zn1 O2 P1 O8 . . . . 2.4(7) ?
Zn1 O2 P1 O9 . . . . -115.2(5) ?
Zn1 O2 P1 C37 . . . . 125.2(5) ?
C38 C37 P1 O2 . . . . -57.1(6) ?
C38 C37 P1 O8 . . . . 68.7(6) ?
C38 C37 P1 O9 . . . . -178.3(5) ?
Zn1 O1 P2 O7 . . . . -44.5(7) ?
Zn1 O1 P2 O6 . . . . 75.5(6) ?
Zn1 O1 P2 C29 . . . . -166.3(5) ?
C30 C29 P2 O1 . . . . 175.4(5) ?
C30 C29 P2 O7 . . . . 49.8(7) ?
C30 C29 P2 O6 . . . . -64.1(6) ?
Zn1 O3 P3 O5 . . . . -165.4(4) ?
Zn1 O3 P3 O4 . . . . 73.7(5) ?
Zn1 O3 P3 C21 . . . . -44.4(6) ?
C22 C21 P3 O3 . . . . -177.7(5) ?
C22 C21 P3 O5 . . . . -54.2(6) ?
C22 C21 P3 O4 . . . . 63.5(6) ?
Zn2 O16 P4 O17 . . . . -117.5(4) ?
Zn2 O16 P4 O18 . . . . 0.0(6) ?
Zn2 O16 P4 C28 . . . . 122.8(5) ?
C27 C28 P4 O16 . . . . -59.4(7) ?
C27 C28 P4 O17 . . . . 178.5(6) ?
C27 C28 P4 O18 . . . . 66.3(7) ?
Zn2 O13 P5 O15 . . . . -47.2(7) ?
Zn2 O13 P5 O14 . . . . 72.6(7) ?
Zn2 O13 P5 C36 . . . . -169.7(6) ?
C35 C36 P5 O13 . . . . 173.6(5) ?
C35 C36 P5 O15 . . . . 49.0(7) ?
C35 C36 P5 O14 . . . . -66.6(6) ?
Zn2 O12 P6 O10 . . . . -157.2(5) ?
Zn2 O12 P6 O11 . . . . 82.3(6) ?
Zn2 O12 P6 C44 . . . . -34.9(6) ?
C43 C44 P6 O12 . . . . -173.0(5) ?
C43 C44 P6 O10 . . . . -48.8(7) ?
C43 C44 P6 O11 . . . . 69.6(6) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1 O2 . 0.93 2.55 3.068(9) 115.5 ?
C4 H4 O14 4_666 0.93 2.48 3.286(9) 145.7 ?
C7 H7 O12 4_566 0.93 2.53 3.263(9) 136.4 ?
C9 H9 O17 3_667 0.93 2.65 3.248(9) 122.5 ?
C10 H10 O17 3_667 0.93 2.61 3.228(9) 124.7 ?
C11 H11 O9 3_657 0.93 2.63 3.278(9) 126.9 ?
C14 H14 O3 4_565 0.93 2.54 3.321(9) 141.6 ?
C17 H17 O6 4_665 0.93 2.43 3.227(10) 144.3 ?
C20 H20 O16 . 0.93 2.56 3.096(9) 117.4 ?
C21 H21B O1 . 0.97 2.65 3.314(9) 126.0 ?
C35 H35B O10 1_455 0.97 2.61 3.384(9) 136.6 ?
O4 H4A O19 3_667 0.82 1.81 2.572(8) 154.6 ?
O14 H14A O10 1_455 0.82 1.78 2.576(7) 164.9 ?
O18 H18A O15 . 0.82 1.67 2.460(7) 160.7 ?
O19 H1W O15 . 0.84(2) 1.93(3) 2.694(8) 152.(7) ?
O21 H3W O6 3_657 0.84(2) 2.60(5) 3.296(8) 141.(6) ?
O21 H3W O7 3_657 0.84(2) 1.90(3) 2.677(8) 153.(6) ?
O21 H4W O2 3_757 0.84(2) 2.04(3) 2.832(8) 157.(6) ?
O6 H6W O5 1_455 0.83(2) 1.79(4) 2.574(7) 156.(8) ?
O8 H8W O7 . 0.85(2) 1.62(3) 2.441(7) 164.(8) ?
O9 H9W O10 3_757 0.83(2) 1.67(3) 2.486(7) 167.(8) ?
O11 H11W O21 . 0.84(2) 1.81(4) 2.605(8) 158.(8) ?
O17 H17W O5 3_767 0.84(2) 1.69(4) 2.498(7) 158.(8) ?
O19 H2W O16 1_455 0.84(2) 1.97(2) 2.795(8) 169.(7) ?

####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1563881'
_audit_update_record             
;
2017-07-22 deposited with the CCDC.
2018-03-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H38 Cu2 N4 O15 P4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1065.70

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2401(4)
_cell_length_b                   12.5701(4)
_cell_length_c                   13.4190(5)
_cell_angle_alpha                93.658(2)
_cell_angle_beta                 94.070(2)
_cell_angle_gamma                94.367(2)
_cell_volume                     2048.47(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9799
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.36
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       'square prism'
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088

_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.87

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            147459
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_full        28.40
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             10259
_reflns_number_gt                8589
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0788
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_number_reflns         10259
_refine_ls_number_parameters     616
_refine_ls_number_restraints     13
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+3.7096P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service v2013.12.0.0 (Bruker AXS)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXTL V6.14 (Bruker AXS)'
_computing_structure_refinement  'SHELXTL V6.14 (Bruker AXS)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  
'PLATON V1.16 (Spek, 2009), SHELXTL V6.14 (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.93614(18) 0.20997(18) 0.96088(17) 0.0141(4) Uani d . . . 1 . .
H H1 0.9198 0.2768 0.9909 0.017 Uiso calc U . R 1 . .
C C2 1.04449(18) 0.19391(19) 0.94417(17) 0.0164(4) Uani d . . . 1 . .
H H2 1.1014 0.2488 0.9626 0.02 Uiso calc U . R 1 . .
C C3 1.06813(18) 0.09682(19) 0.90025(17) 0.0171(5) Uani d . . . 1 . .
H H3 1.1414 0.0845 0.8868 0.021 Uiso calc U . R 1 . .
C C4 0.98353(18) 0.01736(19) 0.87595(16) 0.0150(4) Uani d . . . 1 . .
H H4 0.9983 -0.0501 0.8461 0.018 Uiso calc U . R 1 . .
C C5 0.87701(17) 0.03796(17) 0.89599(15) 0.0111(4) Uani d . . . 1 . .
C C6 0.78039(18) -0.04002(17) 0.87552(15) 0.0112(4) Uani d . . . 1 . .
C C7 0.78601(19) -0.14636(17) 0.84270(16) 0.0152(4) Uani d . . . 1 . .
H H7 0.855 -0.1741 0.8338 0.018 Uiso calc U . R 1 . .
C C8 0.6891(2) -0.21131(18) 0.82312(17) 0.0164(5) Uani d . . . 1 . .
H H8 0.6909 -0.2841 0.7999 0.02 Uiso calc U . R 1 . .
C C9 0.58987(19) -0.16905(17) 0.83775(16) 0.0144(4) Uani d . . . 1 . .
H H9 0.5226 -0.2119 0.8234 0.017 Uiso calc U . R 1 . .
C C10 0.59040(18) -0.06332(17) 0.87360(16) 0.0120(4) Uani d . . . 1 . .
H H10 0.5225 -0.0349 0.8856 0.014 Uiso calc U . R 1 . .
C C11 0.39171(16) 0.30580(16) 0.93141(15) 0.0079(4) Uani d . . . 1 . .
C C12 0.44948(16) 0.35187(16) 1.01652(15) 0.0094(4) Uani d . . . 1 . .
H H12 0.5153 0.3231 1.0401 0.011 Uiso calc U . R 1 . .
C C13 0.41303(16) 0.44113(16) 1.06968(15) 0.0089(4) Uani d . . . 1 . .
H H13 0.4549 0.4717 1.1283 0.011 Uiso calc U . R 1 . .
C C14 0.31789(16) 0.48480(15) 1.03822(15) 0.0076(4) Uani d . . . 1 . .
C C15 0.25595(16) 0.44042(16) 0.94874(15) 0.0091(4) Uani d . . . 1 . .
C C16 0.15842(17) 0.48317(17) 0.91150(16) 0.0110(4) Uani d . . . 1 . .
H H16 0.1299 0.5399 0.9491 0.013 Uiso calc U . R 1 . .
C C17 0.10466(17) 0.44403(17) 0.82215(16) 0.0125(4) Uani d . . . 1 . .
H H17 0.0399 0.4743 0.7979 0.015 Uiso calc U . R 1 . .
C C18 0.14515(17) 0.35910(17) 0.76610(16) 0.0124(4) Uani d . . . 1 . .
H H18 0.1089 0.3337 0.7032 0.015 Uiso calc U . R 1 . .
C C19 0.23633(17) 0.31294(17) 0.80161(16) 0.0109(4) Uani d . . . 1 . .
H H19 0.261 0.2539 0.7641 0.013 Uiso calc U . R 1 . .
C C20 0.29478(16) 0.35153(16) 0.89343(15) 0.0088(4) Uani d . . . 1 . .
C C21 0.44536(19) 0.23673(19) 0.42321(17) 0.0162(4) Uani d . . . 1 . .
H H21 0.4284 0.3082 0.4382 0.019 Uiso calc U . R 1 . .
C C22 0.55447(19) 0.2152(2) 0.41953(19) 0.0198(5) Uani d . . . 1 . .
H H22 0.6115 0.2709 0.4333 0.024 Uiso calc U . R 1 . .
C C23 0.57905(19) 0.1115(2) 0.39553(19) 0.0207(5) Uani d . . . 1 . .
H H23 0.6532 0.0954 0.3914 0.025 Uiso calc U . R 1 . .
C C24 0.49413(19) 0.03133(19) 0.37755(17) 0.0165(4) Uani d . . . 1 . .
H H24 0.5092 -0.0403 0.3607 0.02 Uiso calc U . R 1 . .
C C25 0.38679(18) 0.05787(17) 0.38468(16) 0.0121(4) Uani d . . . 1 . .
C C26 0.28958(18) -0.01987(17) 0.36828(15) 0.0117(4) Uani d . . . 1 . .
C C27 0.2940(2) -0.12811(18) 0.34220(17) 0.0168(5) Uani d . . . 1 . .
H H27 0.3625 -0.1569 0.3335 0.02 Uiso calc U . R 1 . .
C C28 0.1972(2) -0.19325(19) 0.32910(19) 0.0210(5) Uani d . . . 1 . .
H H28 0.1984 -0.2673 0.3103 0.025 Uiso calc U . R 1 . .
C C29 0.0983(2) -0.14980(19) 0.34356(18) 0.0195(5) Uani d . . . 1 . .
H H29 0.0311 -0.1936 0.3367 0.023 Uiso calc U . R 1 . .
C C30 0.09969(19) -0.04117(18) 0.36828(17) 0.0160(4) Uani d . . . 1 . .
H H30 0.032 -0.0109 0.3775 0.019 Uiso calc U . R 1 . .
C C31 0.17820(16) 0.53399(16) 0.46199(15) 0.0086(4) Uani d . . . 1 . .
C C32 0.08528(17) 0.58612(16) 0.44173(15) 0.0101(4) Uani d . . . 1 . .
H H32 0.0459 0.5731 0.378 0.012 Uiso calc U . R 1 . .
C C33 0.04711(17) 0.65849(16) 0.51340(16) 0.0104(4) Uani d . . . 1 . .
H H33 -0.0168 0.694 0.4968 0.013 Uiso calc U . R 1 . .
C C34 0.10086(16) 0.67847(16) 0.60682(15) 0.0091(4) Uani d . . . 1 . .
C C35 0.19681(17) 0.62400(16) 0.63237(15) 0.0089(4) Uani d . . . 1 . .
C C36 0.25382(17) 0.63913(17) 0.72858(16) 0.0116(4) Uani d . . . 1 . .
H H36 0.2278 0.6861 0.7782 0.014 Uiso calc U . R 1 . .
C C37 0.34591(18) 0.58708(18) 0.75107(17) 0.0141(4) Uani d . . . 1 . .
H H37 0.3827 0.598 0.8161 0.017 Uiso calc U . R 1 . .
C C38 0.38631(18) 0.51774(18) 0.67886(17) 0.0142(4) Uani d . . . 1 . .
H H38 0.4506 0.4826 0.695 0.017 Uiso calc U . R 1 . .
C C39 0.33320(17) 0.50055(17) 0.58511(16) 0.0125(4) Uani d . . . 1 . .
H H39 0.3614 0.4536 0.5367 0.015 Uiso calc U . R 1 . .
C C40 0.23640(16) 0.55202(16) 0.55902(15) 0.0087(4) Uani d . . . 1 . .
Cu Cu1 0.69411(2) 0.15284(2) 0.94832(2) 0.00786(6) Uani d . . . 1 . .
Cu Cu2 0.20168(2) 0.18237(2) 0.40097(2) 0.00889(6) Uani d . . . 1 . .
H H2W 0.680(2) 0.0458(14) 1.1136(19) 0.013 Uiso d U . D 1 . .
H H3W 0.7493(17) 0.1279(18) 1.1517(17) 0.013 Uiso d U . D 1 . .
H H3O 0.5298(19) 0.2730(17) 0.780(2) 0.013 Uiso d U . D 1 . .
H H5O 0.156(2) 0.5373(18) 1.1812(17) 0.013 Uiso d U . D 1 . .
H H9W 0.195(2) 0.1467(14) 0.5950(18) 0.013 Uiso d U . D 1 . .
H H10W 0.221(2) 0.2519(14) 0.5865(19) 0.013 Uiso d U . D 1 . .
H H10O 0.341(2) 0.5276(19) 0.2977(17) 0.013 Uiso d U . D 1 . .
H H12O -0.0397(18) 0.6630(18) 0.767(2) 0.013 Uiso d U . D 1 . .
H H15W 0.1890(18) -0.0137(16) 0.6875(18) 0.013 Uiso d U . D 1 . .
H H16W 0.2687(18) 0.0600(19) 0.7258(15) 0.013 Uiso d U . D 1 . .
N N1 0.85403(14) 0.13445(14) 0.93615(13) 0.0106(3) Uani d . . . 1 . .
N N2 0.68309(15) 0.00005(14) 0.89185(13) 0.0100(3) Uani d . . . 1 . .
N N3 0.36323(15) 0.15973(14) 0.40633(13) 0.0115(3) Uani d . . . 1 . .
N N4 0.19270(15) 0.02287(14) 0.37967(13) 0.0109(3) Uani d . . . 1 . .
O O1 0.53689(12) 0.15750(12) 0.93973(11) 0.0106(3) Uani d . . . 1 . .
O O2 0.69819(13) 0.11003(12) 1.10753(12) 0.0138(3) Uani d . . D 1 . .
O O3 0.48386(12) 0.22319(12) 0.76856(11) 0.0116(3) Uani d . . D 1 . .
O O4 0.35144(12) 0.10119(12) 0.84785(11) 0.0120(3) Uani d . . . 1 . .
O O5 0.16006(12) 0.58035(12) 1.13604(11) 0.0118(3) Uani d . . D 1 . .
O O6 0.28110(12) 0.69197(11) 1.03748(11) 0.0104(3) Uani d . . . 1 . .
O O7 0.35749(12) 0.62226(12) 1.20224(11) 0.0105(3) Uani d . . . 1 . .
O O8 0.23212(13) 0.33643(12) 0.40782(11) 0.0125(3) Uani d . . . 1 . .
O O9 0.18233(14) 0.19846(13) 0.56342(12) 0.0159(3) Uani d . . D 1 . .
O O10 0.33997(12) 0.48669(13) 0.34272(12) 0.0133(3) Uani d . . D 1 . .
O O11 0.14314(12) 0.44384(12) 0.27320(11) 0.0107(3) Uani d . . . 1 . .
O O12 0.00852(12) 0.70963(12) 0.78378(11) 0.0123(3) Uani d . . D 1 . .
O O13 0.13673(12) 0.85611(12) 0.73678(11) 0.0127(3) Uani d . . . 1 . .
O O14 -0.04776(12) 0.81927(12) 0.63911(12) 0.0128(3) Uani d . . . 1 . .
O O15 0.22907(16) 0.04047(14) 0.67386(13) 0.0214(4) Uani d . . D 1 . .
P P1 0.44247(4) 0.18749(4) 0.87167(4) 0.00777(10) Uani d . . . 1 . .
P P2 0.28155(4) 0.60335(4) 1.10754(4) 0.00769(10) Uani d . . . 1 . .
P P3 0.22115(4) 0.44299(4) 0.36553(4) 0.00830(10) Uani d . . . 1 . .
P P4 0.04816(4) 0.77427(4) 0.69385(4) 0.00863(10) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.337(3) ?
C1 C2 . 1.388(3) ?
C1 H1 . 0.95 ?
C2 C3 . 1.381(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.389(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.390(3) ?
C4 H4 . 0.95 ?
C5 N1 . 1.353(3) ?
C5 C6 . 1.476(3) ?
C6 N2 . 1.354(3) ?
C6 C7 . 1.389(3) ?
C7 C8 . 1.387(3) ?
C7 H7 . 0.95 ?
C8 C9 . 1.384(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.384(3) ?
C9 H9 . 0.95 ?
C10 N2 . 1.334(3) ?
C10 H10 . 0.95 ?
C11 C12 . 1.370(3) ?
C11 C20 . 1.433(3) ?
C11 P1 . 1.816(2) ?
C12 C13 . 1.409(3) ?
C12 H12 . 0.95 ?
C13 C14 . 1.376(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.431(3) ?
C14 P2 . 1.807(2) ?
C15 C16 . 1.418(3) ?
C15 C20 . 1.432(3) ?
C16 C17 . 1.370(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.408(3) ?
C17 H17 . 0.95 ?
C18 C19 . 1.367(3) ?
C18 H18 . 0.95 ?
C19 C20 . 1.418(3) ?
C19 H19 . 0.95 ?
C21 N3 . 1.338(3) ?
C21 C22 . 1.386(3) ?
C21 H21 . 0.95 ?
C22 C23 . 1.383(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.389(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.388(3) ?
C24 H24 . 0.95 ?
C25 N3 . 1.352(3) ?
C25 C26 . 1.476(3) ?
C26 N4 . 1.353(3) ?
C26 C27 . 1.389(3) ?
C27 C28 . 1.382(3) ?
C27 H27 . 0.95 ?
C28 C29 . 1.387(4) ?
C28 H28 . 0.95 ?
C29 C30 . 1.383(3) ?
C29 H29 . 0.95 ?
C30 N4 . 1.337(3) ?
C30 H30 . 0.95 ?
C31 C32 . 1.374(3) ?
C31 C40 . 1.435(3) ?
C31 P3 . 1.805(2) ?
C32 C33 . 1.410(3) ?
C32 H32 . 0.95 ?
C33 C34 . 1.373(3) ?
C33 H33 . 0.95 ?
C34 C35 . 1.436(3) ?
C34 P4 . 1.810(2) ?
C35 C36 . 1.418(3) ?
C35 C40 . 1.429(3) ?
C36 C37 . 1.371(3) ?
C36 H36 . 0.95 ?
C37 C38 . 1.403(3) ?
C37 H37 . 0.95 ?
C38 C39 . 1.371(3) ?
C38 H38 . 0.95 ?
C39 C40 . 1.425(3) ?
C39 H39 . 0.95 ?
Cu1 O1 . 1.9252(15) ?
Cu1 O6 2_667 1.9463(15) ?
Cu1 N1 . 2.0053(18) ?
Cu1 N2 . 2.0104(18) ?
Cu1 O2 . 2.2342(15) ?
Cu2 O14 2_566 1.9204(15) ?
Cu2 O8 . 1.9392(15) ?
Cu2 N4 . 2.0006(18) ?
Cu2 N3 . 2.0160(18) ?
Cu2 O9 . 2.2075(16) ?
O1 P1 . 1.5074(15) ?
O2 H2W . 0.832(16) ?
O2 H3W . 0.838(16) ?
O3 P1 . 1.5864(16) ?
O3 H3O . 0.808(17) ?
O4 P1 . 1.4972(15) ?
O5 P2 . 1.5718(15) ?
O5 H5O . 0.839(17) ?
O6 P2 . 1.5029(15) ?
O6 Cu1 2_667 1.9463(15) ?
O7 P2 . 1.5151(15) ?
O8 P3 . 1.4993(15) ?
O9 H9W . 0.819(16) ?
O9 H10W . 0.825(16) ?
O10 P3 . 1.5727(16) ?
O10 H10O . 0.818(17) ?
O11 P3 . 1.5107(15) ?
O12 P4 . 1.5811(16) ?
O12 H12O . 0.808(17) ?
O13 P4 . 1.4938(15) ?
O14 P4 . 1.5066(15) ?
O14 Cu2 2_566 1.9204(15) ?
O15 H15W . 0.846(16) ?
O15 H16W . 0.833(16) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 122.2(2) ?
N1 C1 H1 . . 118.9 ?
C2 C1 H1 . . 118.9 ?
C3 C2 C1 . . 118.8(2) ?
C3 C2 H2 . . 120.6 ?
C1 C2 H2 . . 120.6 ?
C2 C3 C4 . . 119.3(2) ?
C2 C3 H3 . . 120.4 ?
C4 C3 H3 . . 120.4 ?
C3 C4 C5 . . 119.0(2) ?
C3 C4 H4 . . 120.5 ?
C5 C4 H4 . . 120.5 ?
N1 C5 C4 . . 121.3(2) ?
N1 C5 C6 . . 114.29(18) ?
C4 C5 C6 . . 124.4(2) ?
N2 C6 C7 . . 121.4(2) ?
N2 C6 C5 . . 114.49(18) ?
C7 C6 C5 . . 124.1(2) ?
C8 C7 C6 . . 118.8(2) ?
C8 C7 H7 . . 120.6 ?
C6 C7 H7 . . 120.6 ?
C9 C8 C7 . . 119.4(2) ?
C9 C8 H8 . . 120.3 ?
C7 C8 H8 . . 120.3 ?
C10 C9 C8 . . 118.8(2) ?
C10 C9 H9 . . 120.6 ?
C8 C9 H9 . . 120.6 ?
N2 C10 C9 . . 122.2(2) ?
N2 C10 H10 . . 118.9 ?
C9 C10 H10 . . 118.9 ?
C12 C11 C20 . . 119.53(18) ?
C12 C11 P1 . . 117.69(15) ?
C20 C11 P1 . . 122.77(15) ?
C11 C12 C13 . . 121.20(19) ?
C11 C12 H12 . . 119.4 ?
C13 C12 H12 . . 119.4 ?
C14 C13 C12 . . 121.16(19) ?
C14 C13 H13 . . 119.4 ?
C12 C13 H13 . . 119.4 ?
C13 C14 C15 . . 119.54(18) ?
C13 C14 P2 . . 117.94(15) ?
C15 C14 P2 . . 122.36(15) ?
C16 C15 C14 . . 122.16(19) ?
C16 C15 C20 . . 118.66(19) ?
C14 C15 C20 . . 119.15(18) ?
C17 C16 C15 . . 121.09(19) ?
C17 C16 H16 . . 119.5 ?
C15 C16 H16 . . 119.5 ?
C16 C17 C18 . . 120.12(19) ?
C16 C17 H17 . . 119.9 ?
C18 C17 H17 . . 119.9 ?
C19 C18 C17 . . 120.4(2) ?
C19 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C18 C19 C20 . . 121.18(19) ?
C18 C19 H19 . . 119.4 ?
C20 C19 H19 . . 119.4 ?
C19 C20 C15 . . 118.42(18) ?
C19 C20 C11 . . 122.28(19) ?
C15 C20 C11 . . 119.29(18) ?
N3 C21 C22 . . 121.9(2) ?
N3 C21 H21 . . 119.0 ?
C22 C21 H21 . . 119.0 ?
C23 C22 C21 . . 119.0(2) ?
C23 C22 H22 . . 120.5 ?
C21 C22 H22 . . 120.5 ?
C22 C23 C24 . . 119.3(2) ?
C22 C23 H23 . . 120.4 ?
C24 C23 H23 . . 120.4 ?
C25 C24 C23 . . 118.8(2) ?
C25 C24 H24 . . 120.6 ?
C23 C24 H24 . . 120.6 ?
N3 C25 C24 . . 121.6(2) ?
N3 C25 C26 . . 114.31(18) ?
C24 C25 C26 . . 124.1(2) ?
N4 C26 C27 . . 121.4(2) ?
N4 C26 C25 . . 114.39(18) ?
C27 C26 C25 . . 124.2(2) ?
C28 C27 C26 . . 119.0(2) ?
C28 C27 H27 . . 120.5 ?
C26 C27 H27 . . 120.5 ?
C27 C28 C29 . . 119.5(2) ?
C27 C28 H28 . . 120.2 ?
C29 C28 H28 . . 120.2 ?
C30 C29 C28 . . 118.5(2) ?
C30 C29 H29 . . 120.8 ?
C28 C29 H29 . . 120.8 ?
N4 C30 C29 . . 122.5(2) ?
N4 C30 H30 . . 118.8 ?
C29 C30 H30 . . 118.8 ?
C32 C31 C40 . . 119.22(18) ?
C32 C31 P3 . . 118.42(15) ?
C40 C31 P3 . . 122.35(15) ?
C31 C32 C33 . . 121.50(19) ?
C31 C32 H32 . . 119.3 ?
C33 C32 H32 . . 119.3 ?
C34 C33 C32 . . 121.06(19) ?
C34 C33 H33 . . 119.5 ?
C32 C33 H33 . . 119.5 ?
C33 C34 C35 . . 119.52(18) ?
C33 C34 P4 . . 118.40(16) ?
C35 C34 P4 . . 122.08(15) ?
C36 C35 C40 . . 118.69(18) ?
C36 C35 C34 . . 122.01(19) ?
C40 C35 C34 . . 119.30(18) ?
C37 C36 C35 . . 121.0(2) ?
C37 C36 H36 . . 119.5 ?
C35 C36 H36 . . 119.5 ?
C36 C37 C38 . . 120.6(2) ?
C36 C37 H37 . . 119.7 ?
C38 C37 H37 . . 119.7 ?
C39 C38 C37 . . 120.2(2) ?
C39 C38 H38 . . 119.9 ?
C37 C38 H38 . . 119.9 ?
C38 C39 C40 . . 121.1(2) ?
C38 C39 H39 . . 119.5 ?
C40 C39 H39 . . 119.5 ?
C39 C40 C35 . . 118.46(19) ?
C39 C40 C31 . . 122.17(19) ?
C35 C40 C31 . . 119.38(18) ?
O1 Cu1 O6 . 2_667 92.52(6) ?
O1 Cu1 N1 . . 170.86(7) ?
O6 Cu1 N1 2_667 . 92.55(7) ?
O1 Cu1 N2 . . 92.40(7) ?
O6 Cu1 N2 2_667 . 162.51(7) ?
N1 Cu1 N2 . . 80.58(7) ?
O1 Cu1 O2 . . 92.30(6) ?
O6 Cu1 O2 2_667 . 102.33(6) ?
N1 Cu1 O2 . . 94.04(7) ?
N2 Cu1 O2 . . 94.23(6) ?
O14 Cu2 O8 2_566 . 96.47(6) ?
O14 Cu2 N4 2_566 . 89.96(7) ?
O8 Cu2 N4 . . 170.09(7) ?
O14 Cu2 N3 2_566 . 163.94(7) ?
O8 Cu2 N3 . . 91.66(7) ?
N4 Cu2 N3 . . 80.34(7) ?
O14 Cu2 O9 2_566 . 95.54(6) ?
O8 Cu2 O9 . . 87.24(6) ?
N4 Cu2 O9 . . 99.68(7) ?
N3 Cu2 O9 . . 98.67(7) ?
C1 N1 C5 . . 119.28(19) ?
C1 N1 Cu1 . . 125.31(15) ?
C5 N1 Cu1 . . 115.36(14) ?
C10 N2 C6 . . 119.27(18) ?
C10 N2 Cu1 . . 125.64(15) ?
C6 N2 Cu1 . . 115.04(14) ?
C21 N3 C25 . . 119.32(19) ?
C21 N3 Cu2 . . 125.53(15) ?
C25 N3 Cu2 . . 115.02(14) ?
C30 N4 C26 . . 119.13(19) ?
C30 N4 Cu2 . . 125.25(15) ?
C26 N4 Cu2 . . 115.39(14) ?
P1 O1 Cu1 . . 141.90(10) ?
Cu1 O2 H2W . . 113.4(18) ?
Cu1 O2 H3W . . 125.8(18) ?
H2W O2 H3W . . 106.(2) ?
P1 O3 H3O . . 108.8(19) ?
P2 O5 H5O . . 111.9(18) ?
P2 O6 Cu1 . 2_667 135.63(9) ?
P3 O8 Cu2 . . 151.37(10) ?
Cu2 O9 H9W . . 116.5(19) ?
Cu2 O9 H10W . . 107.1(18) ?
H9W O9 H10W . . 111.(2) ?
P3 O10 H10O . . 114.1(19) ?
P4 O12 H12O . . 113.7(19) ?
P4 O14 Cu2 . 2_566 151.81(11) ?
H15W O15 H16W . . 106.(2) ?
O4 P1 O1 . . 114.99(9) ?
O4 P1 O3 . . 107.48(9) ?
O1 P1 O3 . . 110.85(9) ?
O4 P1 C11 . . 110.83(9) ?
O1 P1 C11 . . 106.73(9) ?
O3 P1 C11 . . 105.59(9) ?
O6 P2 O7 . . 116.82(9) ?
O6 P2 O5 . . 107.00(8) ?
O7 P2 O5 . . 109.40(8) ?
O6 P2 C14 . . 107.58(9) ?
O7 P2 C14 . . 108.51(9) ?
O5 P2 C14 . . 107.12(9) ?
O8 P3 O11 . . 116.18(9) ?
O8 P3 O10 . . 106.58(9) ?
O11 P3 O10 . . 110.04(9) ?
O8 P3 C31 . . 108.43(9) ?
O11 P3 C31 . . 108.71(9) ?
O10 P3 C31 . . 106.47(9) ?
O13 P4 O14 . . 114.60(9) ?
O13 P4 O12 . . 106.84(9) ?
O14 P4 O12 . . 110.51(9) ?
O13 P4 C34 . . 111.23(9) ?
O14 P4 C34 . . 106.93(9) ?
O12 P4 C34 . . 106.48(9) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . . . . 0.2(3) ?
C1 C2 C3 C4 . . . . -1.3(3) ?
C2 C3 C4 C5 . . . . 0.4(3) ?
C3 C4 C5 N1 . . . . 1.7(3) ?
C3 C4 C5 C6 . . . . -178.9(2) ?
N1 C5 C6 N2 . . . . 5.5(3) ?
C4 C5 C6 N2 . . . . -173.9(2) ?
N1 C5 C6 C7 . . . . -174.1(2) ?
C4 C5 C6 C7 . . . . 6.4(3) ?
N2 C6 C7 C8 . . . . 2.3(3) ?
C5 C6 C7 C8 . . . . -178.1(2) ?
C6 C7 C8 C9 . . . . -0.7(3) ?
C7 C8 C9 C10 . . . . -1.3(3) ?
C8 C9 C10 N2 . . . . 1.9(3) ?
C20 C11 C12 C13 . . . . 2.4(3) ?
P1 C11 C12 C13 . . . . -177.32(15) ?
C11 C12 C13 C14 . . . . 0.3(3) ?
C12 C13 C14 C15 . . . . -1.4(3) ?
C12 C13 C14 P2 . . . . -176.86(15) ?
C13 C14 C15 C16 . . . . -178.78(19) ?
P2 C14 C15 C16 . . . . -3.5(3) ?
C13 C14 C15 C20 . . . . -0.3(3) ?
P2 C14 C15 C20 . . . . 174.96(15) ?
C14 C15 C16 C17 . . . . 175.5(2) ?
C20 C15 C16 C17 . . . . -3.0(3) ?
C15 C16 C17 C18 . . . . 0.8(3) ?
C16 C17 C18 C19 . . . . 1.9(3) ?
C17 C18 C19 C20 . . . . -2.4(3) ?
C18 C19 C20 C15 . . . . 0.1(3) ?
C18 C19 C20 C11 . . . . -178.9(2) ?
C16 C15 C20 C19 . . . . 2.5(3) ?
C14 C15 C20 C19 . . . . -175.99(18) ?
C16 C15 C20 C11 . . . . -178.48(19) ?
C14 C15 C20 C11 . . . . 3.0(3) ?
C12 C11 C20 C19 . . . . 174.88(19) ?
P1 C11 C20 C19 . . . . -5.4(3) ?
C12 C11 C20 C15 . . . . -4.1(3) ?
P1 C11 C20 C15 . . . . 175.68(15) ?
N3 C21 C22 C23 . . . . 1.5(4) ?
C21 C22 C23 C24 . . . . -1.2(4) ?
C22 C23 C24 C25 . . . . -0.3(3) ?
C23 C24 C25 N3 . . . . 1.5(3) ?
C23 C24 C25 C26 . . . . -179.4(2) ?
N3 C25 C26 N4 . . . . -1.4(3) ?
C24 C25 C26 N4 . . . . 179.6(2) ?
N3 C25 C26 C27 . . . . 178.0(2) ?
C24 C25 C26 C27 . . . . -1.1(3) ?
N4 C26 C27 C28 . . . . -0.9(3) ?
C25 C26 C27 C28 . . . . 179.8(2) ?
C26 C27 C28 C29 . . . . -0.9(4) ?
C27 C28 C29 C30 . . . . 1.7(4) ?
C28 C29 C30 N4 . . . . -0.7(4) ?
C40 C31 C32 C33 . . . . 1.3(3) ?
P3 C31 C32 C33 . . . . -179.83(16) ?
C31 C32 C33 C34 . . . . -0.9(3) ?
C32 C33 C34 C35 . . . . -0.7(3) ?
C32 C33 C34 P4 . . . . 178.89(16) ?
C33 C34 C35 C36 . . . . -178.17(19) ?
P4 C34 C35 C36 . . . . 2.3(3) ?
C33 C34 C35 C40 . . . . 1.7(3) ?
P4 C34 C35 C40 . . . . -177.85(15) ?
C40 C35 C36 C37 . . . . 0.8(3) ?
C34 C35 C36 C37 . . . . -179.4(2) ?
C35 C36 C37 C38 . . . . 0.3(3) ?
C36 C37 C38 C39 . . . . -0.6(3) ?
C37 C38 C39 C40 . . . . -0.2(3) ?
C38 C39 C40 C35 . . . . 1.2(3) ?
C38 C39 C40 C31 . . . . -178.9(2) ?
C36 C35 C40 C39 . . . . -1.5(3) ?
C34 C35 C40 C39 . . . . 178.61(19) ?
C36 C35 C40 C31 . . . . 178.62(18) ?
C34 C35 C40 C31 . . . . -1.2(3) ?
C32 C31 C40 C39 . . . . 179.9(2) ?
P3 C31 C40 C39 . . . . 1.1(3) ?
C32 C31 C40 C35 . . . . -0.2(3) ?
P3 C31 C40 C35 . . . . -179.06(15) ?
C2 C1 N1 C5 . . . . 1.8(3) ?
C2 C1 N1 Cu1 . . . . -175.56(16) ?
C4 C5 N1 C1 . . . . -2.8(3) ?
C6 C5 N1 C1 . . . . 177.72(18) ?
C4 C5 N1 Cu1 . . . . 174.84(16) ?
C6 C5 N1 Cu1 . . . . -4.6(2) ?
C9 C10 N2 C6 . . . . -0.4(3) ?
C9 C10 N2 Cu1 . . . . -177.75(15) ?
C7 C6 N2 C10 . . . . -1.7(3) ?
C5 C6 N2 C10 . . . . 178.62(18) ?
C7 C6 N2 Cu1 . . . . 175.89(16) ?
C5 C6 N2 Cu1 . . . . -3.8(2) ?
C22 C21 N3 C25 . . . . -0.2(3) ?
C22 C21 N3 Cu2 . . . . -175.90(17) ?
C24 C25 N3 C21 . . . . -1.3(3) ?
C26 C25 N3 C21 . . . . 179.60(19) ?
C24 C25 N3 Cu2 . . . . 174.82(17) ?
C26 C25 N3 Cu2 . . . . -4.3(2) ?
C29 C30 N4 C26 . . . . -1.1(3) ?
C29 C30 N4 Cu2 . . . . 173.19(17) ?
C27 C26 N4 C30 . . . . 1.9(3) ?
C25 C26 N4 C30 . . . . -178.76(19) ?
C27 C26 N4 Cu2 . . . . -172.92(16) ?
C25 C26 N4 Cu2 . . . . 6.4(2) ?
Cu1 O1 P1 O4 . . . . 125.93(15) ?
Cu1 O1 P1 O3 . . . . 3.78(18) ?
Cu1 O1 P1 C11 . . . . -110.72(15) ?
C12 C11 P1 O4 . . . . 132.05(16) ?
C20 C11 P1 O4 . . . . -47.71(19) ?
C12 C11 P1 O1 . . . . 6.15(19) ?
C20 C11 P1 O1 . . . . -173.61(16) ?
C12 C11 P1 O3 . . . . -111.86(17) ?
C20 C11 P1 O3 . . . . 68.38(18) ?
Cu1 O6 P2 O7 2_667 . . . -29.94(16) ?
Cu1 O6 P2 O5 2_667 . . . 93.01(14) ?
Cu1 O6 P2 C14 2_667 . . . -152.17(12) ?
C13 C14 P2 O6 . . . . 117.58(16) ?
C15 C14 P2 O6 . . . . -57.76(18) ?
C13 C14 P2 O7 . . . . -9.66(18) ?
C15 C14 P2 O7 . . . . 175.00(16) ?
C13 C14 P2 O5 . . . . -127.67(16) ?
C15 C14 P2 O5 . . . . 56.99(18) ?
Cu2 O8 P3 O11 . . . . 6.9(2) ?
Cu2 O8 P3 O10 . . . . -116.1(2) ?
Cu2 O8 P3 C31 . . . . 129.6(2) ?
C32 C31 P3 O8 . . . . -125.40(17) ?
C40 C31 P3 O8 . . . . 53.45(19) ?
C32 C31 P3 O11 . . . . 1.74(19) ?
C40 C31 P3 O11 . . . . -179.41(16) ?
C32 C31 P3 O10 . . . . 120.26(17) ?
C40 C31 P3 O10 . . . . -60.90(18) ?
Cu2 O14 P4 O13 2_566 . . . -145.65(19) ?
Cu2 O14 P4 O12 2_566 . . . -24.9(2) ?
Cu2 O14 P4 C34 2_566 . . . 90.6(2) ?
C33 C34 P4 O13 . . . . -128.78(17) ?
C35 C34 P4 O13 . . . . 50.76(19) ?
C33 C34 P4 O14 . . . . -2.98(19) ?
C35 C34 P4 O14 . . . . 176.56(16) ?
C33 C34 P4 O12 . . . . 115.18(17) ?
C35 C34 P4 O12 . . . . -65.28(18) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1 O6 2_667 0.95 2.53 3.016(3) 112.2 ?
C4 H4 O13 1_645 0.95 2.62 3.421(3) 142.7 ?
C7 H7 O12 1_645 0.95 2.57 3.492(3) 164.5 ?
C10 H10 O1 . 0.95 2.47 2.994(3) 114.7 ?
C21 H21 O8 . 0.95 2.46 2.980(3) 114.0 ?
C27 H27 O3 2_656 0.95 2.56 3.446(3) 154.8 ?
C30 H30 O14 2_566 0.95 2.43 2.914(3) 111.6 ?
C33 H33 O9 2_566 0.95 2.63 3.575(3) 174.1 ?
O2 H2W O4 2_657 0.832(16) 1.967(17) 2.790(2) 170.(2) ?
O2 H3W O13 2_667 0.838(16) 1.961(17) 2.790(2) 170.(2) ?
O3 H3O O7 2_667 0.808(17) 1.825(17) 2.630(2) 174.(3) ?
O5 H5O O11 1_556 0.839(17) 1.764(17) 2.603(2) 178.(3) ?
O9 H9W O15 . 0.819(16) 1.809(17) 2.626(2) 175.(3) ?
O10 H10O O7 1_554 0.818(17) 1.814(17) 2.630(2) 175.(3) ?
O12 H12O O11 2_566 0.808(17) 1.804(17) 2.611(2) 177.(3) ?
O15 H15W O13 1_545 0.846(16) 1.888(18) 2.710(2) 164.(2) ?
O15 H16W O4 . 0.833(16) 1.885(16) 2.716(2) 177.(2) ?

