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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1509043'
_audit_update_record             
;
2017-03-19 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H58 Cu2 N8 O27 P2'
_chemical_formula_weight         1295.98

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   30.261(6)
_cell_length_b                   9.6957(19)
_cell_length_c                   21.350(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.61(3)
_cell_angle_gamma                90
_cell_volume                     5391(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9653
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      29.13

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             2680
_exptl_transmission_factor_min   0.815
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.945
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(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            24399
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.332
_diffrn_reflns_theta_max         29.139
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             13881
_reflns_number_gt                11208
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_max     0.912
_reflns_Friedel_fraction_full    0.954

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1144P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2912 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.053(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         13881
_refine_ls_number_parameters     742
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.2043
_refine_ls_wR_factor_gt          0.1934
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.25242(3) 0.59731(8) 1.03979(4) 0.01679(19) Uani 1 1 d . . . . .
Cu2 Cu -0.23523(3) 0.56571(10) 0.48212(5) 0.0293(3) Uani 1 1 d D U . . .
P3 P 0.26084(6) 0.78764(18) 0.91694(9) 0.0163(3) Uani 1 1 d . . . . .
P4 P -0.24140(7) 0.2692(2) 0.42059(10) 0.0203(4) Uani 1 1 d . . . . .
C1 C 0.3481(3) 0.5399(8) 1.1771(4) 0.0246(15) Uani 1 1 d . . . . .
H1 H 0.3243 0.5191 1.1922 0.029 Uiso 1 1 calc R U . . .
C2 C 0.3999(3) 0.5319(8) 1.2287(4) 0.0258(16) Uani 1 1 d . . . . .
H2 H 0.4108 0.5049 1.2772 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4359(2) 0.5646(8) 1.2079(4) 0.0236(15) Uani 1 1 d . . . . .
C4 C 0.4166(2) 0.5997(8) 1.1350(4) 0.0226(13) Uani 1 1 d . . . . .
H4 H 0.4392 0.6208 1.1178 0.027 Uiso 1 1 calc R U . . .
C5 C 0.3640(2) 0.6033(8) 1.0883(4) 0.0208(13) Uani 1 1 d . . . . .
H5 H 0.3514 0.6278 1.0389 0.025 Uiso 1 1 calc R U . . .
C6 C 0.4906(3) 0.5554(9) 1.2621(4) 0.0286(16) Uani 1 1 d . . . . .
H6 H 0.5000 0.5488 1.3118 0.034 Uiso 1 1 calc R U . . .
C7 C 0.5291(3) 0.5556(8) 1.2470(4) 0.0277(16) Uani 1 1 d . . . . .
H7 H 0.5198 0.5581 1.1973 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5845(3) 0.5524(8) 1.3022(4) 0.0240(15) Uani 1 1 d . . . . .
C9 C 0.6206(3) 0.5768(9) 1.2814(4) 0.0335(18) Uani 1 1 d . . . . .
H9 H 0.6097 0.5908 1.2315 0.040 Uiso 1 1 calc R U . . .
C10 C 0.6019(3) 0.5308(8) 1.3754(4) 0.0292(17) Uani 1 1 d . . . . .
H10 H 0.5786 0.5120 1.3917 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1533(3) 0.4875(8) 0.9267(4) 0.0205(14) Uani 1 1 d . . . . .
H11 H 0.1712 0.4022 0.9418 0.025 Uiso 1 1 calc R U . . .
C12 C 0.1036(3) 0.4881(7) 0.8694(4) 0.0218(15) Uani 1 1 d . . . . .
H12 H 0.0876 0.4041 0.8458 0.026 Uiso 1 1 calc R U . . .
C13 C 0.0767(2) 0.6116(8) 0.8457(4) 0.0196(13) Uani 1 1 d . . . . .
C14 C 0.1015(3) 0.7270(8) 0.8845(4) 0.0223(14) Uani 1 1 d . . . . .
H14 H 0.0844 0.8134 0.8720 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1521(3) 0.7180(8) 0.9425(4) 0.0217(14) Uani 1 1 d . . . . .
H15 H 0.1686 0.7995 0.9687 0.026 Uiso 1 1 calc R U . . .
C16 C 0.0235(3) 0.6243(8) 0.7833(4) 0.0236(15) Uani 1 1 d . . . . .
H16 H 0.0097 0.7146 0.7698 0.028 Uiso 1 1 calc R U . . .
C17 C -0.0071(3) 0.5179(8) 0.7440(4) 0.0240(15) Uani 1 1 d . . . . .
H17 H 0.0065 0.4271 0.7565 0.029 Uiso 1 1 calc R U . . .
C18 C -0.0598(3) 0.5344(7) 0.6834(4) 0.0184(13) Uani 1 1 d . . . . .
C19 C -0.0835(3) 0.6584(8) 0.6554(4) 0.0215(14) Uani 1 1 d . . . . .
H19 H -0.0649 0.7415 0.6752 0.026 Uiso 1 1 calc R U . . .
C20 C -0.1341(3) 0.6647(8) 0.5988(4) 0.0239(15) Uani 1 1 d . . . . .
H20 H -0.1496 0.7523 0.5814 0.029 Uiso 1 1 calc R U . . .
C21 C -0.1390(3) 0.4254(8) 0.5943(4) 0.0251(16) Uani 1 1 d . . . . .
H21 H -0.1576 0.3429 0.5730 0.030 Uiso 1 1 calc R U . . .
C22 C -0.0895(3) 0.4160(8) 0.6510(4) 0.0229(15) Uani 1 1 d . . . . .
H22 H -0.0750 0.3276 0.6690 0.028 Uiso 1 1 calc R U . . .
C23 C -0.3448(3) 0.5376(9) 0.4249(4) 0.0304(18) Uani 1 1 d . . . . .
H23 H -0.3329 0.5239 0.4751 0.036 Uiso 1 1 calc R U . . .
C24 C -0.3274(3) 0.5809(10) 0.3335(4) 0.036(2) Uani 1 1 d . . . . .
H24 H -0.3032 0.5973 0.3186 0.043 Uiso 1 1 calc R U . . .
C25 C 0.1941(3) 0.7124(8) 0.7810(4) 0.0250(15) Uani 1 1 d . . . . .
H25A H 0.2254 0.7267 0.7781 0.030 Uiso 1 1 calc R U . . .
H25B H 0.1673 0.7767 0.7467 0.030 Uiso 1 1 calc R U . . .
C26 C 0.1763(3) 0.5696(9) 0.7616(4) 0.0307(17) Uani 1 1 d . . . . .
H26 H 0.1998 0.5074 0.8026 0.037 Uiso 1 1 calc R U . . .
C27 C 0.1699(3) 0.5131(9) 0.6901(4) 0.0346(19) Uani 1 1 d . . . . .
H27 H 0.1515 0.5823 0.6503 0.042 Uiso 1 1 calc R U . . .
C28 C 0.1350(5) 0.3894(11) 0.6771(5) 0.057(3) Uani 1 1 d . . . . .
H28 H 0.1165 0.3603 0.6249 0.068 Uiso 1 1 calc R U . . .
C29 C 0.0979(5) 0.4488(13) 0.6989(5) 0.062(4) Uani 1 1 d . . . . .
H29 H 0.0906 0.3751 0.7253 0.074 Uiso 1 1 calc R U . . .
C30 C 0.0393(4) 0.6349(15) 0.6253(6) 0.057(3) Uani 1 1 d . . . . .
H30 H 0.0655 0.7004 0.6529 0.069 Uiso 1 1 calc R U . . .
C31 C 0.0116(5) 0.4060(18) 0.6014(7) 0.066(4) Uani 1 1 d . . . . .
C32 C -0.0464(4) 0.587(2) 0.5292(6) 0.080(5) Uani 1 1 d . . . . .
C33 C -0.0057(5) 0.6789(17) 0.5737(6) 0.070(4) Uani 1 1 d . . . . .
H33 H -0.0114 0.7754 0.5658 0.084 Uiso 1 1 calc R U . . .
C34 C -0.3028(3) 0.2377(9) 0.2784(4) 0.0281(16) Uani 1 1 d . . . . .
H34A H -0.2708 0.2586 0.2785 0.034 Uiso 1 1 calc R U . . .
H34B H -0.3306 0.2947 0.2403 0.034 Uiso 1 1 calc R U . . .
C35 C -0.3161(3) 0.0847(8) 0.2608(4) 0.0221(14) Uani 1 1 d . . . . .
H35 H -0.2904 0.0263 0.3019 0.027 Uiso 1 1 calc R U . . .
C36 C -0.3201(3) 0.0400(8) 0.1905(4) 0.0225(14) Uani 1 1 d . . . . .
H36 H -0.3353 0.1152 0.1534 0.027 Uiso 1 1 calc R U . . .
C37 C -0.3572(3) -0.0834(8) 0.1681(4) 0.0246(15) Uani 1 1 d . . . . .
H37 H -0.3784 -0.0912 0.1139 0.030 Uiso 1 1 calc R U . . .
C38 C -0.3910(3) -0.0446(9) 0.2001(4) 0.0273(16) Uani 1 1 d . . . . .
H38 H -0.3935 -0.1263 0.2267 0.033 Uiso 1 1 calc R U . . .
C39 C -0.4541(3) 0.1407(8) 0.1287(5) 0.0274(16) Uani 1 1 d . . . . .
H39 H -0.4278 0.2072 0.1541 0.033 Uiso 1 1 calc R U . . .
C40 C -0.5009(4) 0.1843(10) 0.0765(5) 0.0349(19) Uani 1 1 d . . . . .
H40 H -0.5075 0.2800 0.0666 0.042 Uiso 1 1 calc R U . . .
C41 C -0.5408(3) 0.0838(11) 0.0357(4) 0.034(2) Uani 1 1 d . . . . .
C42 C -0.4800(3) -0.0992(10) 0.1118(5) 0.0304(17) Uani 1 1 d . . . . .
N1 N 0.32976(19) 0.5742(6) 1.1087(3) 0.0204(12) Uani 1 1 d . . . . .
N2 N 0.1775(2) 0.6020(7) 0.9621(3) 0.0197(11) Uani 1 1 d . . . . .
N3 N -0.1624(2) 0.5478(7) 0.5674(3) 0.0212(12) Uani 1 1 d . . . . .
N4 N -0.3105(2) 0.5619(7) 0.4052(3) 0.0291(15) Uani 1 1 d . . . . .
N5 N 0.0497(4) 0.4974(11) 0.6405(5) 0.051(2) Uani 1 1 d . . . . .
N6 N -0.0337(4) 0.4534(16) 0.5480(5) 0.075(4) Uani 1 1 d . . . . .
N7 N -0.4427(3) 0.0011(7) 0.1471(4) 0.0273(14) Uani 1 1 d . . . . .
N8 N -0.5274(3) -0.0519(8) 0.0571(4) 0.0306(15) Uani 1 1 d . . . . .
O1 O -0.2220(2) 0.4199(8) 0.4302(4) 0.0428(16) Uani 1 1 d . . . . .
O2 O -0.2963(2) 0.2722(6) 0.3474(3) 0.0284(12) Uani 1 1 d . U . . .
O3 O -0.2509(3) 0.2381(8) 0.4811(4) 0.052(2) Uani 1 1 d . . . . .
O5 O 0.26461(17) 0.7446(5) 0.9872(2) 0.0185(10) Uani 1 1 d . . . . .
O6 O 0.26170(19) 0.9452(5) 0.9128(3) 0.0200(10) Uani 1 1 d . . . . .
O8 O 0.2544(3) 0.7520(6) 1.1228(3) 0.0392(15) Uani 1 1 d . . . . .
H8A H 0.2377 0.8265 1.1158 0.047 Uiso 1 1 d R U . . .
H8B H 0.2531 0.7103 1.1552 0.059 Uiso 1 1 d R U . . .
O9 O 0.20509(19) 0.7387(6) 0.8535(3) 0.0236(11) Uani 1 1 d . . . . .
O10 O 0.3011(2) 0.7230(6) 0.9031(3) 0.0255(11) Uani 1 1 d . . . . .
O11 O 0.2188(3) 0.4819(8) 0.6983(4) 0.055(2) Uani 1 1 d . . . . .
H11A H 0.2098 0.4059 0.6732 0.082 Uiso 1 1 d R U . . .
O12 O 0.1634(4) 0.2810(9) 0.7231(5) 0.099(4) Uani 1 1 d . . . . .
H12A H 0.1533 0.2060 0.7005 0.149 Uiso 1 1 calc R U . . .
O13 O 0.1248(3) 0.5550(9) 0.7488(3) 0.054(2) Uani 1 1 d . . . . .
O14 O 0.0199(4) 0.2862(12) 0.6169(5) 0.082(3) Uani 1 1 d . . . . .
O15 O -0.0899(3) 0.6206(17) 0.4796(4) 0.106(4) Uani 1 1 d . U . . .
O16 O -0.2710(2) 0.0036(7) 0.2036(3) 0.0296(13) Uani 1 1 d . . . . .
H16A H -0.2727 -0.0142 0.1639 0.044 Uiso 1 1 calc R U . . .
O17 O -0.3329(2) -0.2093(6) 0.1993(3) 0.0320(13) Uani 1 1 d . . . . .
H17A H -0.3214 -0.2415 0.1733 0.038 Uiso 1 1 d R U . . .
O18 O -0.36669(19) 0.0640(6) 0.2505(3) 0.0275(12) Uani 1 1 d . . . . .
O19 O -0.4711(2) -0.2210(7) 0.1290(4) 0.0393(15) Uani 1 1 d . . . . .
O20 O -0.5851(2) 0.1096(8) -0.0161(3) 0.0392(15) Uani 1 1 d . . . . .
O21 O -0.2046(3) 0.1800(10) 0.4139(5) 0.075(3) Uani 1 1 d . . . . .
O22 O -0.2008(5) 0.6972(15) 0.4262(7) 0.067(5) Uani 0.68(3) 1 d D U P A 1
H22A H -0.2235 0.7521 0.3957 0.100 Uiso 0.5 1 d R U P A 1
H22B H -0.1910 0.6435 0.4042 0.100 Uiso 0.5 1 d R U P A 1
O23 O 0.4047(2) 0.7300(8) 0.9868(4) 0.0436(16) Uani 1 1 d . . . . .
H23A H 0.4191 0.6778 0.9705 0.052 Uiso 1 1 d R U . . .
H23B H 0.4246 0.7975 1.0086 0.052 Uiso 1 1 d R U . . .
O24 O 0.1822(3) 0.0579(12) 0.6723(4) 0.080(3) Uani 1 1 d . . . . .
H24A H 0.2101 0.0402 0.7114 0.096 Uiso 1 1 d R U . . .
H24B H 0.1893 0.0991 0.6434 0.096 Uiso 1 1 d R U . . .
O25 O 0.3012(4) 0.4659(11) 0.8689(10) 0.196(8) Uani 1 1 d . U . . .
H25C H 0.3028 0.5493 0.8822 0.235 Uiso 1 1 d R U . . .
H25D H 0.2803 0.4616 0.8233 0.235 Uiso 1 1 d R U . . .
O26 O 0.3921(4) 0.3593(11) 0.9063(7) 0.100(4) Uani 1 1 d . . . . .
H26A H 0.3634 0.3909 0.8977 0.120 Uiso 1 1 d R U . . .
H26B H 0.3979 0.2844 0.9300 0.120 Uiso 1 1 d R U . . .
O27 O 0.0936(6) 0.9094(19) 0.6040(8) 0.177(7) Uani 1 1 d . U . . .
H27A H 0.1223 0.9515 0.6233 0.213 Uiso 1 1 d R U . . .
H27B H 0.0956 0.8376 0.5828 0.213 Uiso 1 1 d R U . . .
O28 O 0.8994(3) 0.2319(12) 0.4857(4) 0.084(3) Uani 1 1 d . U . . .
H28A H 0.9127 0.3111 0.5008 0.101 Uiso 1 1 d R U . . .
H28B H 0.8669 0.2389 0.4647 0.101 Uiso 1 1 d R U . . .
O29 O 0.4569(4) 0.5542(14) 0.9358(7) 0.128(5) Uani 1 1 d . . . . .
H29A H 0.4480 0.6046 0.8986 0.153 Uiso 1 1 d R U . . .
H29B H 0.4377 0.4855 0.9299 0.153 Uiso 1 1 d R U . . .
O22A O -0.2082(11) 0.800(3) 0.4066(14) 0.061(10) Uani 0.32(3) 1 d . U P A 2
H22C H -0.1772 0.8161 0.4188 0.092 Uiso 0.5 1 d R U P A 2
H22D H -0.2268 0.7983 0.3604 0.092 Uiso 0.5 1 d R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O6 1.955(5) 4_547 ?
Cu1 O5 1.965(5) . ?
Cu1 N2 2.017(5) . ?
Cu1 N1 2.046(5) . ?
Cu1 O8 2.299(6) . ?
Cu2 O1 1.958(7) . ?
Cu2 O3 1.980(7) 4_456 ?
Cu2 N4 2.020(6) . ?
Cu2 N3 2.029(6) . ?
Cu2 O22 2.324(13) . ?
P3 O5 1.503(5) . ?
P3 O10 1.526(5) . ?
P3 O6 1.531(6) . ?
P3 O9 1.606(5) . ?
P4 O21 1.474(8) . ?
P4 O3 1.491(7) . ?
P4 O1 1.548(7) . ?
P4 O2 1.600(6) . ?
C1 N1 1.313(9) . ?
C1 C2 1.383(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.408(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(10) . ?
C3 C6 1.462(9) . ?
C4 C5 1.382(8) . ?
C4 H4 0.9500 . ?
C5 N1 1.345(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.358(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.478(9) . ?
C7 H7 0.9500 . ?
C8 C10 1.387(11) . ?
C8 C9 1.395(11) . ?
C9 C24 1.390(9) 1_656 ?
C9 H9 0.9500 . ?
C10 C23 1.408(10) 1_656 ?
C10 H10 0.9500 . ?
C11 N2 1.332(9) . ?
C11 C12 1.374(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(10) . ?
C13 C16 1.482(9) . ?
C14 C15 1.396(10) . ?
C14 H14 0.9500 . ?
C15 N2 1.305(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.355(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.463(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(10) . ?
C18 C22 1.405(10) . ?
C19 C20 1.388(10) . ?
C19 H19 0.9500 . ?
C20 N3 1.372(10) . ?
C20 H20 0.9500 . ?
C21 N3 1.351(10) . ?
C21 C22 1.367(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 N4 1.326(11) . ?
C23 C10 1.408(10) 1_454 ?
C23 H23 0.9500 . ?
C24 N4 1.357(10) . ?
C24 C9 1.390(9) 1_454 ?
C24 H24 0.9500 . ?
C25 O9 1.430(8) . ?
C25 C26 1.467(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O13 1.443(10) . ?
C26 C27 1.539(11) . ?
C26 H26 1.0000 . ?
C27 O11 1.433(11) . ?
C27 C28 1.527(14) . ?
C27 H27 1.0000 . ?
C28 O12 1.396(13) . ?
C28 C29 1.531(18) . ?
C28 H28 1.0000 . ?
C29 O13 1.404(12) . ?
C29 N5 1.433(16) . ?
C29 H29 1.0000 . ?
C30 C33 1.313(17) . ?
C30 N5 1.371(17) . ?
C30 H30 0.9500 . ?
C31 O14 1.199(18) . ?
C31 N6 1.341(18) . ?
C31 N5 1.353(14) . ?
C32 O15 1.241(16) . ?
C32 N6 1.35(2) . ?
C32 C33 1.42(2) . ?
C33 H33 0.9500 . ?
C34 O2 1.423(8) . ?
C34 C35 1.532(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O18 1.446(8) . ?
C35 C36 1.506(9) . ?
C35 H35 1.0000 . ?
C36 O16 1.411(9) . ?
C36 C37 1.541(10) . ?
C36 H36 1.0000 . ?
C37 O17 1.407(10) . ?
C37 C38 1.535(10) . ?
C37 H37 1.0000 . ?
C38 O18 1.414(9) . ?
C38 N7 1.457(10) . ?
C38 H38 1.0000 . ?
C39 C40 1.348(12) . ?
C39 N7 1.402(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.449(13) . ?
C40 H40 0.9500 . ?
C41 O20 1.254(9) . ?
C41 N8 1.384(13) . ?
C42 O19 1.225(11) . ?
C42 N7 1.386(10) . ?
C42 N8 1.387(11) . ?
O3 Cu2 1.980(7) 4_446 ?
O6 Cu1 1.955(5) 4_557 ?
O8 H8A 0.8503 . ?
O8 H8B 0.8201 . ?
O11 H11A 0.8692 . ?
O12 H12A 0.8400 . ?
O16 H16A 0.8400 . ?
O17 H17A 0.8506 . ?
O22 H22A 0.8503 . ?
O22 H22B 0.8500 . ?
O23 H23A 0.8491 . ?
O23 H23B 0.8498 . ?
O24 H24A 0.8496 . ?
O24 H24B 0.8500 . ?
O25 H25C 0.8499 . ?
O25 H25D 0.8506 . ?
O26 H26A 0.8498 . ?
O26 H26B 0.8503 . ?
O27 H27A 0.8513 . ?
O27 H27B 0.8501 . ?
O28 H28A 0.8499 . ?
O28 H28B 0.8500 . ?
O29 H29A 0.8500 . ?
O29 H29B 0.8500 . ?
O22A H22C 0.8505 . ?
O22A H22D 0.8506 . ?

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
O6 Cu1 O5 176.9(2) 4_547 . ?
O6 Cu1 N2 89.6(2) 4_547 . ?
O5 Cu1 N2 88.5(2) . . ?
O6 Cu1 N1 90.9(2) 4_547 . ?
O5 Cu1 N1 90.7(2) . . ?
N2 Cu1 N1 171.7(2) . . ?
O6 Cu1 O8 91.2(2) 4_547 . ?
O5 Cu1 O8 91.6(2) . . ?
N2 Cu1 O8 101.4(2) . . ?
N1 Cu1 O8 86.9(2) . . ?
O1 Cu2 O3 168.2(3) . 4_456 ?
O1 Cu2 N4 89.8(3) . . ?
O3 Cu2 N4 87.6(3) 4_456 . ?
O1 Cu2 N3 90.2(3) . . ?
O3 Cu2 N3 94.0(3) 4_456 . ?
N4 Cu2 N3 171.3(3) . . ?
O1 Cu2 O22 80.3(4) . . ?
O3 Cu2 O22 88.9(4) 4_456 . ?
N4 Cu2 O22 101.9(4) . . ?
N3 Cu2 O22 86.6(4) . . ?
O5 P3 O10 114.6(3) . . ?
O5 P3 O6 109.9(3) . . ?
O10 P3 O6 111.1(3) . . ?
O5 P3 O9 105.8(3) . . ?
O10 P3 O9 108.3(3) . . ?
O6 P3 O9 106.7(3) . . ?
O21 P4 O3 117.0(5) . . ?
O21 P4 O1 108.3(5) . . ?
O3 P4 O1 107.6(4) . . ?
O21 P4 O2 112.1(4) . . ?
O3 P4 O2 106.7(4) . . ?
O1 P4 O2 104.3(3) . . ?
N1 C1 C2 124.5(7) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C1 C2 C3 118.7(7) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 117.0(6) . . ?
C4 C3 C6 124.1(7) . . ?
C2 C3 C6 118.9(7) . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 123.7(6) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C7 C6 C3 125.0(8) . . ?
C7 C6 H6 117.5 . . ?
C3 C6 H6 117.5 . . ?
C6 C7 C8 124.8(7) . . ?
C6 C7 H7 117.6 . . ?
C8 C7 H7 117.6 . . ?
C10 C8 C9 118.3(7) . . ?
C10 C8 C7 121.9(7) . . ?
C9 C8 C7 119.7(7) . . ?
C24 C9 C8 120.1(8) 1_656 . ?
C24 C9 H9 120.0 1_656 . ?
C8 C9 H9 120.0 . . ?
C8 C10 C23 118.3(8) . 1_656 ?
C8 C10 H10 120.9 . . ?
C23 C10 H10 120.9 1_656 . ?
N2 C11 C12 122.5(7) . . ?
N2 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 120.0(7) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 116.5(6) . . ?
C14 C13 C16 119.2(7) . . ?
C12 C13 C16 124.4(7) . . ?
C13 C14 C15 120.1(7) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
N2 C15 C14 122.6(7) . . ?
N2 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 C13 125.5(7) . . ?
C17 C16 H16 117.2 . . ?
C13 C16 H16 117.2 . . ?
C16 C17 C18 123.9(7) . . ?
C16 C17 H17 118.0 . . ?
C18 C17 H17 118.0 . . ?
C19 C18 C22 116.1(6) . . ?
C19 C18 C17 125.1(6) . . ?
C22 C18 C17 118.9(6) . . ?
C18 C19 C20 121.3(7) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
N3 C20 C19 121.7(7) . . ?
N3 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
N3 C21 C22 122.4(7) . . ?
N3 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C18 121.3(7) . . ?
C21 C22 H22 119.3 . . ?
C18 C22 H22 119.3 . . ?
N4 C23 C10 123.4(8) . 1_454 ?
N4 C23 H23 118.3 . . ?
C10 C23 H23 118.3 1_454 . ?
N4 C24 C9 121.5(8) . 1_454 ?
N4 C24 H24 119.3 . . ?
C9 C24 H24 119.3 1_454 . ?
O9 C25 C26 108.9(6) . . ?
O9 C25 H25A 109.9 . . ?
C26 C25 H25A 109.9 . . ?
O9 C25 H25B 109.9 . . ?
C26 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
O13 C26 C25 110.7(7) . . ?
O13 C26 C27 101.4(6) . . ?
C25 C26 C27 117.3(7) . . ?
O13 C26 H26 109.0 . . ?
C25 C26 H26 109.0 . . ?
C27 C26 H26 109.0 . . ?
O11 C27 C28 115.6(8) . . ?
O11 C27 C26 110.8(7) . . ?
C28 C27 C26 100.7(8) . . ?
O11 C27 H27 109.8 . . ?
C28 C27 H27 109.8 . . ?
C26 C27 H27 109.8 . . ?
O12 C28 C27 110.0(9) . . ?
O12 C28 C29 110.8(11) . . ?
C27 C28 C29 101.3(8) . . ?
O12 C28 H28 111.5 . . ?
C27 C28 H28 111.5 . . ?
C29 C28 H28 111.5 . . ?
O13 C29 N5 111.1(11) . . ?
O13 C29 C28 105.9(9) . . ?
N5 C29 C28 115.9(9) . . ?
O13 C29 H29 107.9 . . ?
N5 C29 H29 107.9 . . ?
C28 C29 H29 107.9 . . ?
C33 C30 N5 121.9(12) . . ?
C33 C30 H30 119.0 . . ?
N5 C30 H30 119.0 . . ?
O14 C31 N6 123.1(13) . . ?
O14 C31 N5 118.1(14) . . ?
N6 C31 N5 118.8(15) . . ?
O15 C32 N6 121.6(17) . . ?
O15 C32 C33 126(2) . . ?
N6 C32 C33 112.7(13) . . ?
C30 C33 C32 122.1(16) . . ?
C30 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
O2 C34 C35 111.3(6) . . ?
O2 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
O2 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
O18 C35 C36 105.4(5) . . ?
O18 C35 C34 107.3(6) . . ?
C36 C35 C34 113.7(6) . . ?
O18 C35 H35 110.1 . . ?
C36 C35 H35 110.1 . . ?
C34 C35 H35 110.1 . . ?
O16 C36 C35 109.4(6) . . ?
O16 C36 C37 113.3(6) . . ?
C35 C36 C37 102.1(6) . . ?
O16 C36 H36 110.6 . . ?
C35 C36 H36 110.6 . . ?
C37 C36 H36 110.6 . . ?
O17 C37 C38 108.0(6) . . ?
O17 C37 C36 113.8(6) . . ?
C38 C37 C36 102.5(6) . . ?
O17 C37 H37 110.7 . . ?
C38 C37 H37 110.7 . . ?
C36 C37 H37 110.7 . . ?
O18 C38 N7 107.5(7) . . ?
O18 C38 C37 108.3(6) . . ?
N7 C38 C37 115.0(6) . . ?
O18 C38 H38 108.6 . . ?
N7 C38 H38 108.6 . . ?
C37 C38 H38 108.6 . . ?
C40 C39 N7 122.7(8) . . ?
C40 C39 H39 118.7 . . ?
N7 C39 H39 118.7 . . ?
C39 C40 C41 119.3(8) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
O20 C41 N8 118.9(9) . . ?
O20 C41 C40 125.9(10) . . ?
N8 C41 C40 115.2(7) . . ?
O19 C42 N7 121.3(8) . . ?
O19 C42 N8 123.0(8) . . ?
N7 C42 N8 115.6(8) . . ?
C1 N1 C5 117.0(6) . . ?
C1 N1 Cu1 120.6(5) . . ?
C5 N1 Cu1 122.2(4) . . ?
C15 N2 C11 118.3(6) . . ?
C15 N2 Cu1 121.0(5) . . ?
C11 N2 Cu1 120.6(5) . . ?
C21 N3 C20 117.2(6) . . ?
C21 N3 Cu2 123.5(5) . . ?
C20 N3 Cu2 119.3(5) . . ?
C23 N4 C24 118.4(6) . . ?
C23 N4 Cu2 119.1(5) . . ?
C24 N4 Cu2 122.4(5) . . ?
C31 N5 C30 118.1(12) . . ?
C31 N5 C29 119.5(12) . . ?
C30 N5 C29 122.3(9) . . ?
C31 N6 C32 126.4(12) . . ?
C42 N7 C39 120.5(7) . . ?
C42 N7 C38 117.6(7) . . ?
C39 N7 C38 121.7(7) . . ?
C41 N8 C42 126.6(7) . . ?
P4 O1 Cu2 125.7(4) . . ?
C34 O2 P4 122.3(5) . . ?
P4 O3 Cu2 133.5(5) . 4_446 ?
P3 O5 Cu1 146.2(3) . . ?
P3 O6 Cu1 135.1(3) . 4_557 ?
Cu1 O8 H8A 129.7 . . ?
Cu1 O8 H8B 109.5 . . ?
H8A O8 H8B 106.6 . . ?
C25 O9 P3 122.1(5) . . ?
C27 O11 H11A 97.2 . . ?
C28 O12 H12A 109.5 . . ?
C29 O13 C26 111.7(9) . . ?
C36 O16 H16A 109.5 . . ?
C37 O17 H17A 107.4 . . ?
C38 O18 C35 108.7(6) . . ?
Cu2 O22 H22A 109.9 . . ?
Cu2 O22 H22B 108.8 . . ?
H22A O22 H22B 109.4 . . ?
H23A O23 H23B 108.4 . . ?
H24A O24 H24B 108.4 . . ?
H25C O25 H25D 108.2 . . ?
H26A O26 H26B 108.5 . . ?
H27A O27 H27B 108.5 . . ?
H28A O28 H28B 108.9 . . ?
H29A O29 H29B 116.4 . . ?
H22C O22A H22D 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1.1(13) . . . . ?
C1 C2 C3 C4 -1.7(11) . . . . ?
C1 C2 C3 C6 -179.6(7) . . . . ?
C2 C3 C4 C5 1.3(11) . . . . ?
C6 C3 C4 C5 179.1(8) . . . . ?
C3 C4 C5 N1 -0.3(12) . . . . ?
C4 C3 C6 C7 -12.1(13) . . . . ?
C2 C3 C6 C7 165.6(8) . . . . ?
C3 C6 C7 C8 177.2(8) . . . . ?
C6 C7 C8 C10 8.5(13) . . . . ?
C6 C7 C8 C9 -168.9(8) . . . . ?
C10 C8 C9 C24 -0.8(13) . . . 1_656 ?
C7 C8 C9 C24 176.7(8) . . . 1_656 ?
C9 C8 C10 C23 1.3(12) . . . 1_656 ?
C7 C8 C10 C23 -176.2(7) . . . 1_656 ?
N2 C11 C12 C13 0.6(12) . . . . ?
C11 C12 C13 C14 -3.0(11) . . . . ?
C11 C12 C13 C16 178.3(7) . . . . ?
C12 C13 C14 C15 2.7(10) . . . . ?
C16 C13 C14 C15 -178.5(6) . . . . ?
C13 C14 C15 N2 0.0(11) . . . . ?
C14 C13 C16 C17 -174.3(7) . . . . ?
C12 C13 C16 C17 4.4(11) . . . . ?
C13 C16 C17 C18 178.9(7) . . . . ?
C16 C17 C18 C19 5.0(12) . . . . ?
C16 C17 C18 C22 -173.9(7) . . . . ?
C22 C18 C19 C20 0.5(11) . . . . ?
C17 C18 C19 C20 -178.5(7) . . . . ?
C18 C19 C20 N3 -1.3(12) . . . . ?
N3 C21 C22 C18 -1.7(12) . . . . ?
C19 C18 C22 C21 1.0(11) . . . . ?
C17 C18 C22 C21 180.0(7) . . . . ?
O9 C25 C26 O13 73.2(7) . . . . ?
O9 C25 C26 C27 -171.2(6) . . . . ?
O13 C26 C27 O11 -163.8(8) . . . . ?
C25 C26 C27 O11 75.6(10) . . . . ?
O13 C26 C27 C28 -41.0(9) . . . . ?
C25 C26 C27 C28 -161.5(8) . . . . ?
O11 C27 C28 O12 42.8(13) . . . . ?
C26 C27 C28 O12 -76.6(11) . . . . ?
O11 C27 C28 C29 160.0(8) . . . . ?
C26 C27 C28 C29 40.6(9) . . . . ?
O12 C28 C29 O13 90.6(10) . . . . ?
C27 C28 C29 O13 -26.0(10) . . . . ?
O12 C28 C29 N5 -145.7(9) . . . . ?
C27 C28 C29 N5 97.7(10) . . . . ?
N5 C30 C33 C32 -1.3(19) . . . . ?
O15 C32 C33 C30 180.0(11) . . . . ?
N6 C32 C33 C30 2.2(17) . . . . ?
O2 C34 C35 O18 67.6(7) . . . . ?
O2 C34 C35 C36 -176.4(6) . . . . ?
O18 C35 C36 O16 -156.7(6) . . . . ?
C34 C35 C36 O16 86.2(8) . . . . ?
O18 C35 C36 C37 -36.4(7) . . . . ?
C34 C35 C36 C37 -153.6(6) . . . . ?
O16 C36 C37 O17 31.5(9) . . . . ?
C35 C36 C37 O17 -86.0(7) . . . . ?
O16 C36 C37 C38 147.9(6) . . . . ?
C35 C36 C37 C38 30.4(7) . . . . ?
O17 C37 C38 O18 105.8(7) . . . . ?
C36 C37 C38 O18 -14.7(8) . . . . ?
O17 C37 C38 N7 -134.0(7) . . . . ?
C36 C37 C38 N7 105.6(7) . . . . ?
N7 C39 C40 C41 -2.0(12) . . . . ?
C39 C40 C41 O20 -176.8(7) . . . . ?
C39 C40 C41 N8 2.8(11) . . . . ?
C2 C1 N1 C5 0.0(12) . . . . ?
C2 C1 N1 Cu1 -175.0(6) . . . . ?
C4 C5 N1 C1 -0.4(12) . . . . ?
C4 C5 N1 Cu1 174.5(6) . . . . ?
C14 C15 N2 C11 -2.5(11) . . . . ?
C14 C15 N2 Cu1 174.1(5) . . . . ?
C12 C11 N2 C15 2.2(11) . . . . ?
C12 C11 N2 Cu1 -174.4(6) . . . . ?
C22 C21 N3 C20 0.8(11) . . . . ?
C22 C21 N3 Cu2 178.9(6) . . . . ?
C19 C20 N3 C21 0.6(10) . . . . ?
C19 C20 N3 Cu2 -177.5(5) . . . . ?
C10 C23 N4 C24 -0.3(13) 1_454 . . . ?
C10 C23 N4 Cu2 -179.0(6) 1_454 . . . ?
C9 C24 N4 C23 0.8(14) 1_454 . . . ?
C9 C24 N4 Cu2 179.5(7) 1_454 . . . ?
O14 C31 N5 C30 -176.6(12) . . . . ?
N6 C31 N5 C30 2.5(16) . . . . ?
O14 C31 N5 C29 -0.7(17) . . . . ?
N6 C31 N5 C29 178.4(10) . . . . ?
C33 C30 N5 C31 -1.2(18) . . . . ?
C33 C30 N5 C29 -176.9(11) . . . . ?
O13 C29 N5 C31 -158.1(9) . . . . ?
C28 C29 N5 C31 81.0(13) . . . . ?
O13 C29 N5 C30 17.6(15) . . . . ?
C28 C29 N5 C30 -103.3(13) . . . . ?
O14 C31 N6 C32 177.5(13) . . . . ?
N5 C31 N6 C32 -1.6(18) . . . . ?
O15 C32 N6 C31 -178.6(10) . . . . ?
C33 C32 N6 C31 -0.7(18) . . . . ?
O19 C42 N7 C39 -177.3(8) . . . . ?
N8 C42 N7 C39 2.0(11) . . . . ?
O19 C42 N7 C38 6.3(12) . . . . ?
N8 C42 N7 C38 -174.3(7) . . . . ?
C40 C39 N7 C42 -0.5(13) . . . . ?
C40 C39 N7 C38 175.7(7) . . . . ?
O18 C38 N7 C42 -154.1(7) . . . . ?
C37 C38 N7 C42 85.2(9) . . . . ?
O18 C38 N7 C39 29.6(10) . . . . ?
C37 C38 N7 C39 -91.1(9) . . . . ?
O20 C41 N8 C42 178.3(7) . . . . ?
C40 C41 N8 C42 -1.3(12) . . . . ?
O19 C42 N8 C41 178.2(8) . . . . ?
N7 C42 N8 C41 -1.1(12) . . . . ?
O21 P4 O1 Cu2 -151.5(5) . . . . ?
O3 P4 O1 Cu2 -24.2(6) . . . . ?
O2 P4 O1 Cu2 88.9(5) . . . . ?
C35 C34 O2 P4 92.9(7) . . . . ?
O21 P4 O2 C34 -21.9(8) . . . . ?
O3 P4 O2 C34 -151.3(6) . . . . ?
O1 P4 O2 C34 95.0(6) . . . . ?
O21 P4 O3 Cu2 -46.4(8) . . . 4_446 ?
O1 P4 O3 Cu2 -168.4(5) . . . 4_446 ?
O2 P4 O3 Cu2 80.1(6) . . . 4_446 ?
O10 P3 O5 Cu1 -74.8(6) . . . . ?
O6 P3 O5 Cu1 159.3(5) . . . . ?
O9 P3 O5 Cu1 44.5(6) . . . . ?
O5 P3 O6 Cu1 -20.6(5) . . . 4_557 ?
O10 P3 O6 Cu1 -148.4(4) . . . 4_557 ?
O9 P3 O6 Cu1 93.7(4) . . . 4_557 ?
C26 C25 O9 P3 121.8(6) . . . . ?
O5 P3 O9 C25 -155.5(6) . . . . ?
O10 P3 O9 C25 -32.2(7) . . . . ?
O6 P3 O9 C25 87.5(6) . . . . ?
N5 C29 O13 C26 -127.0(9) . . . . ?
C28 C29 O13 C26 -0.3(11) . . . . ?
C25 C26 O13 C29 151.4(8) . . . . ?
C27 C26 O13 C29 26.3(10) . . . . ?
N7 C38 O18 C35 -132.9(6) . . . . ?
C37 C38 O18 C35 -8.0(8) . . . . ?
C36 C35 O18 C38 28.4(8) . . . . ?
C34 C35 O18 C38 149.8(6) . . . . ?

_refine_diff_density_max         2.163
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.136

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1487536'
_audit_update_record             
;
2017-03-11 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H68 Cu2 N12 O31 P2'
_chemical_formula_weight         1426.10

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                   10.364(3)
_cell_length_b                   20.041(6)
_cell_length_c                   15.393(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.080(7)
_cell_angle_gamma                90
_cell_volume                     3165.2(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5205
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      22.44

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   0.797
_exptl_transmission_factor_max   0.901
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.818
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            27649
_diffrn_reflns_av_unetI/netI     0.1325
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.679
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11171
_reflns_number_gt                7697
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2623 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(11)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11171
_refine_ls_number_parameters     802
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.1815
_refine_ls_wR_factor_gt          0.1672
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.77375(14) 0.43914(7) 0.77575(9) 0.0229(4) Uani 1 1 d . . . . .
Cu2 Cu 1.12862(14) 0.50352(7) 0.75906(9) 0.0226(4) Uani 1 1 d . . . . .
N1 N 0.7651(10) 0.4502(5) -0.0924(6) 0.023(2) Uani 1 1 d . . . . .
N2 N 0.7552(11) 0.4163(6) 0.2307(7) 0.038(3) Uani 1 1 d . . . . .
N3 N 0.7576(11) 0.4408(7) 0.3188(7) 0.043(3) Uani 1 1 d . . . . .
N4 N 0.7720(10) 0.4256(5) 0.6461(6) 0.023(2) Uani 1 1 d . . . . .
N5 N 1.1396(9) 0.5143(5) -0.1076(6) 0.023(2) Uani 1 1 d . . . . .
N6 N 1.0921(11) 0.5017(8) 0.2121(6) 0.043(3) Uani 1 1 d . . . . .
N7 N 1.0954(12) 0.5212(6) 0.2986(7) 0.042(3) Uani 1 1 d . . . . .
N8 N 1.1018(10) 0.4912(5) 0.6265(6) 0.027(3) Uani 1 1 d . . . . .
N9 N 1.4176(11) 0.3977(5) 1.0919(7) 0.030(3) Uani 1 1 d . . . . .
N10 N 1.4525(11) 0.4958(6) 1.1718(7) 0.037(3) Uani 1 1 d . . . . .
H10A H 1.4617 0.5154 1.2219 0.044 Uiso 1 1 calc R U . . .
N11 N 0.4456(11) 0.5480(5) 0.4923(7) 0.032(3) Uani 1 1 d . . . . .
N12 N 0.4080(12) 0.4544(6) 0.4019(7) 0.042(3) Uani 1 1 d . . . . .
H12 H 0.3984 0.4371 0.3503 0.050 Uiso 1 1 calc R U . . .
O1 O 1.1665(7) 0.4082(4) 0.7749(5) 0.0214(18) Uani 1 1 d . . . . .
O2 O 1.3026(9) 0.3263(4) 0.7014(5) 0.031(2) Uani 1 1 d . . . . .
O3 O 1.4098(8) 0.4159(4) 0.8017(5) 0.027(2) Uani 1 1 d . . . . .
O4 O 1.2856(9) 0.3223(4) 0.8636(5) 0.032(2) Uani 1 1 d . . . . .
O5 O 1.4710(8) 0.2973(4) 1.0266(6) 0.032(2) Uani 1 1 d . . . . .
O6 O 1.3070(10) 0.1859(5) 1.0804(6) 0.045(3) Uani 1 1 d . . . . .
H6 H 1.2424 0.1791 1.1045 0.068 Uiso 1 1 calc R U . . .
O7 O 1.1785(10) 0.3072(5) 1.1224(6) 0.048(3) Uani 1 1 d . . . . .
H7 H 1.1037 0.2958 1.1038 0.072 Uiso 1 1 calc R U . . .
O8 O 1.4150(11) 0.3969(5) 1.2381(6) 0.049(3) Uani 1 1 d . . . . .
O9 O 1.4940(12) 0.5947(5) 1.1111(7) 0.057(3) Uani 1 1 d . . . . .
O10 O 0.8553(10) 0.5227(4) 0.7723(6) 0.039(2) Uani 1 1 d . . . . .
O11 O 1.0461(8) 0.5917(4) 0.7455(5) 0.027(2) Uani 1 1 d . . . . .
O12 O 0.8958(9) 0.6372(4) 0.8483(6) 0.033(2) Uani 1 1 d . . . . .
O13 O 0.8283(9) 0.6296(5) 0.6838(5) 0.034(2) Uani 1 1 d . . . . .
O14 O 0.4887(15) 0.7564(7) 0.5225(10) 0.101(5) Uani 1 1 d D . . . .
H14A H 0.5374 0.7884 0.5339 0.152 Uiso 1 1 calc R U . . .
O15 O 0.2923(14) 0.6755(7) 0.5341(10) 0.092(5) Uani 1 1 d . . . . .
H15A H 0.2526 0.6825 0.5756 0.110 Uiso 1 1 calc R U . . .
O16 O 0.6163(9) 0.6163(5) 0.5466(7) 0.046(3) Uani 1 1 d . . . . .
O17 O 0.4606(12) 0.5520(5) 0.3444(6) 0.052(3) Uani 1 1 d . . . . .
O18 O 0.6314(8) 0.3740(4) 0.7740(5) 0.032(2) Uani 1 1 d . . . . .
H18B H 0.6209 0.3526 0.7258 0.038 Uiso 1 1 d R U . . .
H18C H 0.5604 0.3934 0.7804 0.038 Uiso 1 1 d R U . . .
O19 O 0.9264(8) 0.3602(4) 0.8002(6) 0.036(2) Uani 1 1 d . . . . .
H19C H 1.0044 0.3713 0.7958 0.044 Uiso 1 1 d R U . . .
H19D H 0.9277 0.3238 0.8287 0.044 Uiso 1 1 d R U . . .
O20 O 0.3558(14) 0.3548(6) 0.4511(8) 0.076(4) Uani 1 1 d . . . . .
O21 O 1.3414(9) 0.5410(5) 0.7555(6) 0.037(2) Uani 1 1 d . . . . .
H21B H 1.3952 0.5125 0.7801 0.044 Uiso 1 1 d R U . . .
H21C H 1.3543 0.5779 0.7827 0.044 Uiso 1 1 d R U . . .
O22 O 0.0509(11) 0.7362(5) 0.9231(7) 0.055(3) Uani 1 1 d . . . . .
H22C H 0.0023 0.7050 0.8997 0.066 Uiso 1 1 d R U . . .
H22D H 0.1095 0.7439 0.8910 0.066 Uiso 1 1 d R U . . .
O23 O 0.3418(11) 0.6908(7) 0.1919(9) 0.080(4) Uani 1 1 d . . . . .
H23C H 0.3918 0.6633 0.1709 0.096 Uiso 1 1 d R U . . .
H23D H 0.3863 0.7123 0.2333 0.096 Uiso 1 1 d R U . . .
O24 O 0.7454(14) 0.2625(7) 0.1862(10) 0.090(4) Uani 1 1 d G . . . .
H24C H 0.7480 0.3039 0.1977 0.108 Uiso 1 1 d R U . . .
H24D H 0.7821 0.2416 0.2310 0.108 Uiso 1 1 d R U . . .
O25 O 0.4380(14) 0.6539(7) 0.8431(10) 0.101(5) Uani 1 1 d . . . . .
H25E H 0.5135 0.6665 0.8660 0.121 Uiso 1 1 d R U . . .
H25F H 0.3889 0.6880 0.8354 0.121 Uiso 1 1 d R U . . .
O26 O 0.9000(13) 0.2434(6) 0.8891(9) 0.084(4) Uani 1 1 d . . . . .
H26C H 0.9096 0.2397 0.9446 0.101 Uiso 1 1 d R U . . .
H26D H 0.8267 0.2269 0.8682 0.101 Uiso 1 1 d R U . . .
O27 O 0.1785(15) 0.3135(6) 0.3072(9) 0.111(5) Uani 1 1 d G . . . .
H27C H 0.1544 0.3029 0.2539 0.134 Uiso 1 1 d R U . . .
H27D H 0.2456 0.3381 0.3090 0.134 Uiso 1 1 d R U . . .
O28 O 0.1409(16) 0.7015(7) 0.6735(11) 0.166(10) Uani 1 1 d G . . . .
H28C H 0.1052 0.6682 0.6946 0.199 Uiso 1 1 d R U . . .
H28D H 0.0818 0.7250 0.6442 0.199 Uiso 1 1 d R U . . .
O29 O 0.9774(15) 0.7757(9) 0.5874(17) 0.206(11) Uani 1 1 d G . . . .
H29C H 0.9186 0.7873 0.6177 0.247 Uiso 1 1 d R U . . .
H29D H 0.9417 0.7671 0.5355 0.247 Uiso 1 1 d R U . . .
O30 O 0.121(3) 0.2344(16) 0.6064(18) 0.273(15) Uani 1 1 d . U . . .
H30B H 0.1051 0.2681 0.6369 0.328 Uiso 1 1 d R U . . .
H30C H 0.2029 0.2302 0.6119 0.328 Uiso 1 1 d R U . . .
O31 O 0.5287(10) 0.2691(5) 0.6675(7) 0.047(3) Uani 1 1 d . . . . .
H31C H 0.4586 0.2869 0.6789 0.057 Uiso 1 1 d R U . . .
H31D H 0.5241 0.2654 0.6121 0.057 Uiso 1 1 d R U . . .
P1 P 1.2930(3) 0.36988(16) 0.77928(19) 0.0231(7) Uani 1 1 d . . . . .
P2 P 0.9079(3) 0.59425(16) 0.76776(19) 0.0236(7) Uani 1 1 d . . . . .
C1 C 0.7601(14) 0.3958(8) -0.0434(9) 0.037(4) Uani 1 1 d . . . . .
H1A H 0.7558 0.3543 -0.0709 0.044 Uiso 1 1 calc R U . . .
C2 C 0.7612(16) 0.3981(7) 0.0451(8) 0.040(4) Uani 1 1 d . . . . .
H2 H 0.7564 0.3590 0.0768 0.048 Uiso 1 1 calc R U . . .
C3 C 0.7745(13) 0.5080(8) -0.0514(8) 0.034(3) Uani 1 1 d . . . . .
H3 H 0.7781 0.5465 -0.0846 0.041 Uiso 1 1 calc R U . . .
C4 C 0.7791(13) 0.5144(8) 0.0372(8) 0.035(4) Uani 1 1 d . . . . .
H4 H 0.7889 0.5564 0.0632 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7693(12) 0.4591(8) 0.0874(8) 0.034(4) Uani 1 1 d . . . . .
C6 C 0.7706(14) 0.4648(9) 0.1827(9) 0.044(4) Uani 1 1 d . . . . .
H6A H 0.7835 0.5067 0.2084 0.052 Uiso 1 1 calc R U . . .
C7 C 0.7451(15) 0.3901(10) 0.3686(9) 0.052(5) Uani 1 1 d . . . . .
H7A H 0.7321 0.3472 0.3459 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7529(13) 0.4041(8) 0.4661(8) 0.032(3) Uani 1 1 d . . . . .
C9 C 0.7636(16) 0.3509(7) 0.5238(9) 0.044(4) Uani 1 1 d . . . . .
H9 H 0.7639 0.3073 0.5028 0.053 Uiso 1 1 calc R U . . .
C10 C 0.7737(12) 0.3628(7) 0.6127(8) 0.031(3) Uani 1 1 d . . . . .
H10B H 0.7820 0.3267 0.6511 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7516(13) 0.4674(8) 0.4992(8) 0.038(4) Uani 1 1 d . . . . .
H11A H 0.7448 0.5038 0.4615 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7604(12) 0.4773(7) 0.5889(8) 0.028(3) Uani 1 1 d . . . . .
H12A H 0.7582 0.5206 0.6103 0.033 Uiso 1 1 calc R U . . .
C13 C 1.1059(12) 0.4653(6) -0.0573(7) 0.024(3) Uani 1 1 d . . . . .
H13 H 1.0841 0.4240 -0.0829 0.028 Uiso 1 1 calc R U . . .
C14 C 1.1018(13) 0.4730(7) 0.0307(8) 0.031(3) Uani 1 1 d . . . . .
H14 H 1.0766 0.4378 0.0640 0.037 Uiso 1 1 calc R U . . .
C15 C 1.1719(13) 0.5710(7) -0.0716(8) 0.027(3) Uani 1 1 d . . . . .
H15 H 1.1959 0.6050 -0.1073 0.032 Uiso 1 1 calc R U . . .
C16 C 1.1735(14) 0.5852(7) 0.0186(8) 0.035(3) Uani 1 1 d . . . . .
H16 H 1.1987 0.6269 0.0415 0.042 Uiso 1 1 calc R U . . .
C17 C 1.1372(13) 0.5360(7) 0.0703(8) 0.030(3) Uani 1 1 d . . . . .
C18 C 1.1333(14) 0.5453(8) 0.1672(8) 0.036(4) Uani 1 1 d . . . . .
H18 H 1.1631 0.5852 0.1936 0.043 Uiso 1 1 calc R U . . .
C19 C 1.0795(13) 0.4715(8) 0.3484(9) 0.038(4) Uani 1 1 d . . . . .
H19 H 1.0659 0.4292 0.3241 0.046 Uiso 1 1 calc R U . . .
C20 C 1.0827(12) 0.4806(7) 0.4437(8) 0.030(3) Uani 1 1 d . . . . .
C21 C 1.1013(14) 0.5412(8) 0.4845(8) 0.037(4) Uani 1 1 d . . . . .
H21 H 1.1086 0.5795 0.4514 0.044 Uiso 1 1 calc R U . . .
C22 C 1.1092(14) 0.5457(8) 0.5756(8) 0.038(4) Uani 1 1 d . . . . .
H22 H 1.1198 0.5874 0.6021 0.046 Uiso 1 1 calc R U . . .
C23 C 1.0720(12) 0.4255(7) 0.4960(8) 0.032(3) Uani 1 1 d . . . . .
H23 H 1.0571 0.3838 0.4702 0.039 Uiso 1 1 calc R U . . .
C24 C 1.0831(12) 0.4315(7) 0.5857(7) 0.028(3) Uani 1 1 d . . . . .
H24 H 1.0776 0.3934 0.6193 0.033 Uiso 1 1 calc R U . . .
C25 C 1.3791(13) 0.2670(6) 0.8789(8) 0.030(3) Uani 1 1 d . . . . .
H25A H 1.4620 0.2806 0.8622 0.036 Uiso 1 1 calc R U . . .
H25B H 1.3473 0.2292 0.8428 0.036 Uiso 1 1 calc R U . . .
C26 C 1.3981(12) 0.2469(6) 0.9734(8) 0.028(3) Uani 1 1 d . . . . .
H26 H 1.4489 0.2055 0.9790 0.033 Uiso 1 1 calc R U . . .
C27 C 1.2779(13) 0.2360(7) 1.0148(8) 0.033(3) Uani 1 1 d . . . . .
H27 H 1.2041 0.2229 0.9711 0.039 Uiso 1 1 calc R U . . .
C28 C 1.2559(12) 0.3040(6) 1.0537(8) 0.026(3) Uani 1 1 d . . . . .
H28 H 1.2188 0.3340 1.0064 0.031 Uiso 1 1 calc R U . . .
C29 C 1.3922(13) 0.3256(6) 1.0858(8) 0.027(3) Uani 1 1 d . . . . .
H29 H 1.4184 0.3059 1.1438 0.033 Uiso 1 1 calc R U . . .
C30 C 1.4250(13) 0.4281(7) 1.1717(8) 0.033(3) Uani 1 1 d . . . . .
C31 C 1.4668(14) 0.5349(7) 1.1004(8) 0.035(3) Uani 1 1 d . . . . .
C32 C 1.4526(12) 0.4984(7) 1.0189(8) 0.033(3) Uani 1 1 d . . . . .
H32 H 1.4596 0.5208 0.9669 0.039 Uiso 1 1 calc R U . . .
C33 C 1.4298(11) 0.4337(7) 1.0172(8) 0.027(3) Uani 1 1 d . . . . .
H33 H 1.4217 0.4115 0.9637 0.033 Uiso 1 1 calc R U . . .
C34 C 0.7024(13) 0.6573(8) 0.6893(9) 0.043(4) Uani 1 1 d . . . . .
H34A H 0.7117 0.6966 0.7265 0.051 Uiso 1 1 calc R U . . .
H34B H 0.6501 0.6250 0.7156 0.051 Uiso 1 1 calc R U . . .
C35 C 0.6342(15) 0.6761(7) 0.5996(10) 0.049(4) Uani 1 1 d . . . . .
H35 H 0.6917 0.7062 0.5726 0.059 Uiso 1 1 calc R U . . .
C36 C 0.5053(18) 0.7094(9) 0.5967(13) 0.084(7) Uani 1 1 d D . . . .
H36 H 0.4898 0.7289 0.6526 0.100 Uiso 1 1 calc R U . . .
C37 C 0.4131(16) 0.6580(8) 0.5636(12) 0.052(4) Uani 1 1 d . . . . .
H37 H 0.4055 0.6298 0.6146 0.062 Uiso 1 1 calc R U . . .
C38 C 0.4852(14) 0.6157(7) 0.5056(8) 0.035(3) Uani 1 1 d . . . . .
H38 H 0.4808 0.6374 0.4483 0.042 Uiso 1 1 calc R U . . .
C39 C 0.4406(14) 0.5197(7) 0.4080(9) 0.037(4) Uani 1 1 d . . . . .
C40 C 0.3887(15) 0.4129(7) 0.4701(9) 0.041(4) Uani 1 1 d . . . . .
C41 C 0.4022(14) 0.4427(7) 0.5552(9) 0.039(3) Uani 1 1 d . . . . .
H41 H 0.3889 0.4174 0.6038 0.047 Uiso 1 1 calc R U . . .
C42 C 0.4333(12) 0.5051(8) 0.5642(8) 0.033(3) Uani 1 1 d . . . . .
H42 H 0.4482 0.5227 0.6206 0.040 Uiso 1 1 calc R 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 O10 1.880(8) . ?
Cu1 O18 1.967(9) . ?
Cu1 N4 2.011(9) . ?
Cu1 N1 2.056(9) 1_556 ?
Cu1 O19 2.231(9) . ?
Cu2 O1 1.959(8) . ?
Cu2 O11 1.961(8) . ?
Cu2 N8 2.036(10) . ?
Cu2 N5 2.051(9) 1_556 ?
Cu2 O21 2.338(9) . ?
N1 C1 1.331(17) . ?
N1 C3 1.316(17) . ?
N1 Cu1 2.056(9) 1_554 ?
N2 C6 1.245(18) . ?
N2 N3 1.440(14) . ?
N3 C7 1.29(2) . ?
N4 C10 1.362(16) . ?
N4 C12 1.355(15) . ?
N5 C15 1.287(16) . ?
N5 C13 1.329(15) . ?
N5 Cu2 2.051(9) 1_554 ?
N6 C18 1.228(18) . ?
N6 N7 1.384(14) . ?
N7 C19 1.281(18) . ?
N8 C24 1.352(16) . ?
N8 C22 1.352(18) . ?
N9 C30 1.363(16) . ?
N9 C33 1.378(16) . ?
N9 C29 1.470(16) . ?
N10 C30 1.386(18) . ?
N10 C31 1.374(16) . ?
N10 H10A 0.8600 . ?
N11 C39 1.410(16) . ?
N11 C38 1.422(17) . ?
N11 C42 1.423(16) . ?
N12 C39 1.351(18) . ?
N12 C40 1.377(18) . ?
N12 H12 0.8600 . ?
O1 P1 1.512(8) . ?
O2 P1 1.498(8) . ?
O3 P1 1.522(8) . ?
O4 C25 1.468(14) . ?
O4 P1 1.621(9) . ?
O5 C29 1.424(14) . ?
O5 C26 1.445(15) . ?
O6 C27 1.426(15) . ?
O6 H6 0.8200 . ?
O7 C28 1.416(14) . ?
O7 H7 0.8200 . ?
O8 C30 1.215(15) . ?
O9 C31 1.236(16) . ?
O10 P2 1.539(9) . ?
O11 P2 1.519(9) . ?
O12 P2 1.529(9) . ?
O13 C34 1.432(16) . ?
O13 P2 1.598(9) . ?
O14 C36 1.472(13) . ?
O14 H14A 0.8200 . ?
O15 C37 1.317(19) . ?
O15 H15A 0.8200 . ?
O16 C38 1.415(16) . ?
O16 C35 1.447(16) . ?
O17 C39 1.216(16) . ?
O18 H18B 0.8500 . ?
O18 H18C 0.8500 . ?
O19 H19C 0.8502 . ?
O19 H19D 0.8500 . ?
O20 C40 1.237(17) . ?
O21 H21B 0.8500 . ?
O21 H21C 0.8500 . ?
O22 H22C 0.8501 . ?
O22 H22D 0.8498 . ?
O23 H23C 0.8499 . ?
O23 H23D 0.8501 . ?
O24 H24C 0.8498 . ?
O24 H24D 0.8501 . ?
O25 H25E 0.8499 . ?
O25 H25F 0.8500 . ?
O26 H26C 0.8500 . ?
O26 H26D 0.8499 . ?
O27 H27C 0.8499 . ?
O27 H27D 0.8500 . ?
O28 H28C 0.8500 . ?
O28 H28D 0.8500 . ?
O29 H29C 0.8500 . ?
O29 H29D 0.8499 . ?
O30 H30B 0.8500 . ?
O30 H30C 0.8499 . ?
O31 H31C 0.8500 . ?
O31 H31D 0.8500 . ?
C1 C2 1.361(18) . ?
C1 H1A 0.9300 . ?
C2 C5 1.38(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.469(18) . ?
C6 H6A 0.9300 . ?
C7 C8 1.518(18) . ?
C7 H7A 0.9300 . ?
C8 C11 1.37(2) . ?
C8 C9 1.38(2) . ?
C9 C10 1.378(17) . ?
C9 H9 0.9300 . ?
C10 H10B 0.9300 . ?
C11 C12 1.384(17) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.369(17) . ?
C13 H13 0.9300 . ?
C14 C17 1.428(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.415(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.354(19) . ?
C16 H16 0.9300 . ?
C17 C18 1.508(17) . ?
C18 H18 0.9300 . ?
C19 C20 1.475(17) . ?
C19 H19 0.9300 . ?
C20 C21 1.37(2) . ?
C20 C23 1.379(18) . ?
C21 C22 1.396(18) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.374(16) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.496(16) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.492(18) . ?
C26 H26 0.9800 . ?
C27 C28 1.519(17) . ?
C27 H27 0.9800 . ?
C28 C29 1.493(18) . ?
C28 H28 0.9800 . ?
C29 H29 0.9800 . ?
C31 C32 1.442(18) . ?
C32 C33 1.318(19) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.507(19) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.49(2) . ?
C35 H35 0.9800 . ?
C36 C37 1.45(2) . ?
C36 H36 0.9800 . ?
C37 C38 1.51(2) . ?
C37 H37 0.9800 . ?
C38 H38 0.9800 . ?
C40 C41 1.428(19) . ?
C41 C42 1.29(2) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Cu1 O18 158.4(4) . . ?
O10 Cu1 N4 91.9(4) . . ?
O18 Cu1 N4 89.7(4) . . ?
O10 Cu1 N1 90.8(4) . 1_556 ?
O18 Cu1 N1 87.0(4) . 1_556 ?
N4 Cu1 N1 176.6(4) . 1_556 ?
O10 Cu1 O19 109.0(4) . . ?
O18 Cu1 O19 92.6(4) . . ?
N4 Cu1 O19 88.8(4) . . ?
N1 Cu1 O19 92.2(4) 1_556 . ?
O1 Cu2 O11 165.6(3) . . ?
O1 Cu2 N8 90.2(4) . . ?
O11 Cu2 N8 90.4(4) . . ?
O1 Cu2 N5 89.8(4) . 1_556 ?
O11 Cu2 N5 88.5(4) . 1_556 ?
N8 Cu2 N5 175.3(4) . 1_556 ?
O1 Cu2 O21 98.2(3) . . ?
O11 Cu2 O21 96.1(3) . . ?
N8 Cu2 O21 90.7(4) . . ?
N5 Cu2 O21 94.0(4) 1_556 . ?
C1 N1 C3 117.1(11) . . ?
C1 N1 Cu1 118.8(9) . 1_554 ?
C3 N1 Cu1 123.9(9) . 1_554 ?
C6 N2 N3 107.9(12) . . ?
C7 N3 N2 107.5(13) . . ?
C10 N4 C12 117.8(10) . . ?
C10 N4 Cu1 120.1(8) . . ?
C12 N4 Cu1 122.0(8) . . ?
C15 N5 C13 118.4(10) . . ?
C15 N5 Cu2 119.9(8) . 1_554 ?
C13 N5 Cu2 121.5(8) . 1_554 ?
C18 N6 N7 112.2(13) . . ?
C19 N7 N6 111.6(12) . . ?
C24 N8 C22 117.5(11) . . ?
C24 N8 Cu2 124.3(8) . . ?
C22 N8 Cu2 118.2(9) . . ?
C30 N9 C33 121.3(11) . . ?
C30 N9 C29 118.9(10) . . ?
C33 N9 C29 119.8(10) . . ?
C30 N10 C31 127.1(12) . . ?
C30 N10 H10A 116.4 . . ?
C31 N10 H10A 116.4 . . ?
C39 N11 C38 119.3(11) . . ?
C39 N11 C42 118.5(11) . . ?
C38 N11 C42 121.3(11) . . ?
C39 N12 C40 126.4(12) . . ?
C39 N12 H12 116.8 . . ?
C40 N12 H12 116.8 . . ?
P1 O1 Cu2 131.1(5) . . ?
C25 O4 P1 117.9(7) . . ?
C29 O5 C26 109.8(9) . . ?
C27 O6 H6 109.5 . . ?
C28 O7 H7 109.5 . . ?
P2 O10 Cu1 174.1(7) . . ?
P2 O11 Cu2 114.7(5) . . ?
C34 O13 P2 119.7(8) . . ?
C36 O14 H14A 109.5 . . ?
C37 O15 H15A 109.5 . . ?
C38 O16 C35 107.4(10) . . ?
Cu1 O18 H18B 110.5 . . ?
Cu1 O18 H18C 110.8 . . ?
H18B O18 H18C 108.9 . . ?
Cu1 O19 H19C 117.5 . . ?
Cu1 O19 H19D 130.9 . . ?
H19C O19 H19D 108.6 . . ?
Cu2 O21 H21B 109.6 . . ?
Cu2 O21 H21C 110.6 . . ?
H21B O21 H21C 108.5 . . ?
H22C O22 H22D 108.4 . . ?
H23C O23 H23D 108.6 . . ?
H24C O24 H24D 108.4 . . ?
H25E O25 H25F 108.6 . . ?
H26C O26 H26D 108.5 . . ?
H27C O27 H27D 107.6 . . ?
H28C O28 H28D 108.5 . . ?
H29C O29 H29D 108.7 . . ?
H30B O30 H30C 106.8 . . ?
H31C O31 H31D 108.4 . . ?
O2 P1 O3 113.3(5) . . ?
O2 P1 O1 114.5(5) . . ?
O3 P1 O1 111.0(5) . . ?
O2 P1 O4 108.2(5) . . ?
O3 P1 O4 107.5(5) . . ?
O1 P1 O4 101.3(4) . . ?
O11 P2 O12 112.9(5) . . ?
O11 P2 O10 109.3(5) . . ?
O12 P2 O10 114.7(5) . . ?
O11 P2 O13 103.2(5) . . ?
O12 P2 O13 108.3(5) . . ?
O10 P2 O13 107.7(5) . . ?
N1 C1 C2 122.9(14) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C5 119.6(13) . . ?
C1 C2 H2 120.2 . . ?
C5 C2 H2 120.2 . . ?
N1 C3 C4 123.6(13) . . ?
N1 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C5 119.6(13) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C2 117.1(12) . . ?
C4 C5 C6 120.8(14) . . ?
C2 C5 C6 122.1(13) . . ?
N2 C6 C5 123.2(15) . . ?
N2 C6 H6A 118.4 . . ?
C5 C6 H6A 118.4 . . ?
N3 C7 C8 116.4(15) . . ?
N3 C7 H7A 121.8 . . ?
C8 C7 H7A 121.8 . . ?
C11 C8 C9 118.7(12) . . ?
C11 C8 C7 122.6(13) . . ?
C9 C8 C7 118.7(14) . . ?
C10 C9 C8 119.5(13) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N4 C10 C9 122.2(12) . . ?
N4 C10 H10B 118.9 . . ?
C9 C10 H10B 118.9 . . ?
C8 C11 C12 120.2(13) . . ?
C8 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
N4 C12 C11 121.7(12) . . ?
N4 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
N5 C13 C14 122.7(12) . . ?
N5 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C13 C14 C17 118.7(12) . . ?
C13 C14 H14 120.6 . . ?
C17 C14 H14 120.6 . . ?
N5 C15 C16 124.5(12) . . ?
N5 C15 H15 117.8 . . ?
C16 C15 H15 117.8 . . ?
C17 C16 C15 117.7(13) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
C16 C17 C14 117.9(12) . . ?
C16 C17 C18 122.6(13) . . ?
C14 C17 C18 119.4(12) . . ?
N6 C18 C17 121.9(13) . . ?
N6 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
N7 C19 C20 120.8(13) . . ?
N7 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C23 117.4(11) . . ?
C21 C20 C19 123.2(12) . . ?
C23 C20 C19 119.3(13) . . ?
C20 C21 C22 120.2(13) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
N8 C22 C21 122.0(14) . . ?
N8 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C24 C23 C20 120.9(13) . . ?
C24 C23 H23 119.5 . . ?
C20 C23 H23 119.5 . . ?
N8 C24 C23 122.0(12) . . ?
N8 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
O4 C25 C26 110.7(9) . . ?
O4 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
O5 C26 C27 105.2(10) . . ?
O5 C26 C25 110.5(10) . . ?
C27 C26 C25 116.8(11) . . ?
O5 C26 H26 108.0 . . ?
C27 C26 H26 108.0 . . ?
C25 C26 H26 108.0 . . ?
O6 C27 C26 107.4(11) . . ?
O6 C27 C28 112.3(11) . . ?
C26 C27 C28 102.6(10) . . ?
O6 C27 H27 111.4 . . ?
C26 C27 H27 111.4 . . ?
C28 C27 H27 111.4 . . ?
O7 C28 C29 110.4(10) . . ?
O7 C28 C27 117.9(10) . . ?
C29 C28 C27 101.7(10) . . ?
O7 C28 H28 108.8 . . ?
C29 C28 H28 108.8 . . ?
C27 C28 H28 108.8 . . ?
O5 C29 C28 105.9(9) . . ?
O5 C29 N9 108.6(10) . . ?
C28 C29 N9 117.3(11) . . ?
O5 C29 H29 108.2 . . ?
C28 C29 H29 108.2 . . ?
N9 C29 H29 108.2 . . ?
O8 C30 N9 121.8(13) . . ?
O8 C30 N10 123.0(12) . . ?
N9 C30 N10 115.0(11) . . ?
O9 C31 N10 119.7(13) . . ?
O9 C31 C32 126.9(13) . . ?
N10 C31 C32 113.3(13) . . ?
C33 C32 C31 120.9(12) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 N9 122.3(11) . . ?
C32 C33 H33 118.8 . . ?
N9 C33 H33 118.8 . . ?
O13 C34 C35 110.9(12) . . ?
O13 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
O13 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.0 . . ?
O16 C35 C36 108.1(12) . . ?
O16 C35 C34 108.4(12) . . ?
C36 C35 C34 116.3(14) . . ?
O16 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C34 C35 H35 107.9 . . ?
C37 C36 O14 100.5(14) . . ?
C37 C36 C35 103.8(16) . . ?
O14 C36 C35 108.5(16) . . ?
C37 C36 H36 114.2 . . ?
O14 C36 H36 114.2 . . ?
C35 C36 H36 114.2 . . ?
O15 C37 C36 118.7(15) . . ?
O15 C37 C38 118.2(15) . . ?
C36 C37 C38 104.5(15) . . ?
O15 C37 H37 104.6 . . ?
C36 C37 H37 104.6 . . ?
C38 C37 H37 104.6 . . ?
O16 C38 N11 108.2(11) . . ?
O16 C38 C37 104.9(11) . . ?
N11 C38 C37 117.8(12) . . ?
O16 C38 H38 108.5 . . ?
N11 C38 H38 108.5 . . ?
C37 C38 H38 108.5 . . ?
O17 C39 N12 121.9(13) . . ?
O17 C39 N11 122.6(13) . . ?
N12 C39 N11 115.5(12) . . ?
O20 C40 N12 116.9(13) . . ?
O20 C40 C41 126.8(14) . . ?
N12 C40 C41 116.2(13) . . ?
C42 C41 C40 119.6(13) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 N11 123.3(12) . . ?
C41 C42 H42 118.3 . . ?
N11 C42 H42 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N2 N3 C7 -178.3(13) . . . . ?
C18 N6 N7 C19 -165.9(13) . . . . ?
Cu2 O1 P1 O2 -109.7(7) . . . . ?
Cu2 O1 P1 O3 20.1(8) . . . . ?
Cu2 O1 P1 O4 134.1(6) . . . . ?
C25 O4 P1 O2 46.8(10) . . . . ?
C25 O4 P1 O3 -75.9(10) . . . . ?
C25 O4 P1 O1 167.6(9) . . . . ?
Cu2 O11 P2 O12 114.2(5) . . . . ?
Cu2 O11 P2 O10 -14.7(6) . . . . ?
Cu2 O11 P2 O13 -129.1(5) . . . . ?
C34 O13 P2 O11 -163.1(10) . . . . ?
C34 O13 P2 O12 -43.2(11) . . . . ?
C34 O13 P2 O10 81.4(11) . . . . ?
C3 N1 C1 C2 2(2) . . . . ?
Cu1 N1 C1 C2 176.4(11) 1_554 . . . ?
N1 C1 C2 C5 -1(2) . . . . ?
C1 N1 C3 C4 -0.1(19) . . . . ?
Cu1 N1 C3 C4 -174.6(10) 1_554 . . . ?
N1 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 C2 3(2) . . . . ?
C3 C4 C5 C6 -178.4(12) . . . . ?
C1 C2 C5 C4 -2(2) . . . . ?
C1 C2 C5 C6 179.9(13) . . . . ?
N3 N2 C6 C5 -178.0(12) . . . . ?
C4 C5 C6 N2 176.2(14) . . . . ?
C2 C5 C6 N2 -5(2) . . . . ?
N2 N3 C7 C8 176.7(11) . . . . ?
N3 C7 C8 C11 10(2) . . . . ?
N3 C7 C8 C9 -168.6(14) . . . . ?
C11 C8 C9 C10 -1(2) . . . . ?
C7 C8 C9 C10 178.5(13) . . . . ?
C12 N4 C10 C9 -0.3(18) . . . . ?
Cu1 N4 C10 C9 175.4(11) . . . . ?
C8 C9 C10 N4 1(2) . . . . ?
C9 C8 C11 C12 0(2) . . . . ?
C7 C8 C11 C12 -179.2(12) . . . . ?
C10 N4 C12 C11 -0.6(18) . . . . ?
Cu1 N4 C12 C11 -176.1(10) . . . . ?
C8 C11 C12 N4 1(2) . . . . ?
C15 N5 C13 C14 1.2(19) . . . . ?
Cu2 N5 C13 C14 -174.4(9) 1_554 . . . ?
N5 C13 C14 C17 -0.9(19) . . . . ?
C13 N5 C15 C16 -0.3(19) . . . . ?
Cu2 N5 C15 C16 175.3(10) 1_554 . . . ?
N5 C15 C16 C17 -1(2) . . . . ?
C15 C16 C17 C14 1(2) . . . . ?
C15 C16 C17 C18 -179.3(12) . . . . ?
C13 C14 C17 C16 0(2) . . . . ?
C13 C14 C17 C18 -180.0(12) . . . . ?
N7 N6 C18 C17 -179.0(11) . . . . ?
C16 C17 C18 N6 175.2(14) . . . . ?
C14 C17 C18 N6 -5(2) . . . . ?
N6 N7 C19 C20 178.6(11) . . . . ?
N7 C19 C20 C21 1(2) . . . . ?
N7 C19 C20 C23 -176.7(13) . . . . ?
C23 C20 C21 C22 0(2) . . . . ?
C19 C20 C21 C22 -177.0(13) . . . . ?
C24 N8 C22 C21 -1.6(19) . . . . ?
Cu2 N8 C22 C21 175.3(10) . . . . ?
C20 C21 C22 N8 1(2) . . . . ?
C21 C20 C23 C24 -2(2) . . . . ?
C19 C20 C23 C24 175.7(12) . . . . ?
C22 N8 C24 C23 0.1(18) . . . . ?
Cu2 N8 C24 C23 -176.6(9) . . . . ?
C20 C23 C24 N8 1.6(19) . . . . ?
P1 O4 C25 C26 156.4(9) . . . . ?
C29 O5 C26 C27 -10.8(13) . . . . ?
C29 O5 C26 C25 116.1(11) . . . . ?
O4 C25 C26 O5 -71.5(13) . . . . ?
O4 C25 C26 C27 48.7(16) . . . . ?
O5 C26 C27 O6 -88.1(12) . . . . ?
C25 C26 C27 O6 149.0(11) . . . . ?
O5 C26 C27 C28 30.4(12) . . . . ?
C25 C26 C27 C28 -92.5(13) . . . . ?
O6 C27 C28 O7 -43.8(16) . . . . ?
C26 C27 C28 O7 -158.9(11) . . . . ?
O6 C27 C28 C29 77.1(12) . . . . ?
C26 C27 C28 C29 -38.0(12) . . . . ?
C26 O5 C29 C28 -13.9(13) . . . . ?
C26 O5 C29 N9 -140.7(10) . . . . ?
O7 C28 C29 O5 158.1(10) . . . . ?
C27 C28 C29 O5 32.2(12) . . . . ?
O7 C28 C29 N9 -80.5(13) . . . . ?
C27 C28 C29 N9 153.6(10) . . . . ?
C30 N9 C29 O5 -139.9(11) . . . . ?
C33 N9 C29 O5 41.8(15) . . . . ?
C30 N9 C29 C28 100.0(13) . . . . ?
C33 N9 C29 C28 -78.2(14) . . . . ?
C33 N9 C30 O8 -179.6(13) . . . . ?
C29 N9 C30 O8 2(2) . . . . ?
C33 N9 C30 N10 -3.4(18) . . . . ?
C29 N9 C30 N10 178.4(11) . . . . ?
C31 N10 C30 O8 179.3(14) . . . . ?
C31 N10 C30 N9 3(2) . . . . ?
C30 N10 C31 O9 -178.6(14) . . . . ?
C30 N10 C31 C32 -1(2) . . . . ?
O9 C31 C32 C33 176.5(15) . . . . ?
N10 C31 C32 C33 -0.8(19) . . . . ?
C31 C32 C33 N9 0(2) . . . . ?
C30 N9 C33 C32 1.8(19) . . . . ?
C29 N9 C33 C32 -180.0(12) . . . . ?
P2 O13 C34 C35 -169.2(10) . . . . ?
C38 O16 C35 C36 5.4(17) . . . . ?
C38 O16 C35 C34 132.2(12) . . . . ?
O13 C34 C35 O16 61.7(16) . . . . ?
O13 C34 C35 C36 -176.4(13) . . . . ?
O16 C35 C36 C37 16.1(18) . . . . ?
C34 C35 C36 C37 -106.0(16) . . . . ?
O16 C35 C36 O14 -90.2(17) . . . . ?
C34 C35 C36 O14 147.8(15) . . . . ?
O14 C36 C37 O15 -52(2) . . . . ?
C35 C36 C37 O15 -164.4(16) . . . . ?
O14 C36 C37 C38 82.1(17) . . . . ?
C35 C36 C37 C38 -30.1(17) . . . . ?
C35 O16 C38 N11 -150.5(12) . . . . ?
C35 O16 C38 C37 -24.0(15) . . . . ?
C39 N11 C38 O16 -101.8(13) . . . . ?
C42 N11 C38 O16 66.9(15) . . . . ?
C39 N11 C38 C37 139.6(14) . . . . ?
C42 N11 C38 C37 -51.7(18) . . . . ?
O15 C37 C38 O16 168.9(15) . . . . ?
C36 C37 C38 O16 34.3(16) . . . . ?
O15 C37 C38 N11 -71(2) . . . . ?
C36 C37 C38 N11 154.6(13) . . . . ?
C40 N12 C39 O17 177.1(15) . . . . ?
C40 N12 C39 N11 -5(2) . . . . ?
C38 N11 C39 O17 -5(2) . . . . ?
C42 N11 C39 O17 -174.0(13) . . . . ?
C38 N11 C39 N12 177.0(12) . . . . ?
C42 N11 C39 N12 7.9(18) . . . . ?
C39 N12 C40 O20 178.1(15) . . . . ?
C39 N12 C40 C41 1(2) . . . . ?
O20 C40 C41 C42 -177.6(16) . . . . ?
N12 C40 C41 C42 -1(2) . . . . ?
C40 C41 C42 N11 5(2) . . . . ?
C39 N11 C42 C41 -9(2) . . . . ?
C38 N11 C42 C41 -177.4(13) . . . . ?

_refine_diff_density_max         0.947
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.111

