# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1565174'
_audit_update_record             
;
2017-07-27 deposited with the CCDC.
2017-09-14 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            'C94 H122 Br4 Cu3 N8 O24 P4'
_chemical_formula_weight         2382.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.270(5)
_cell_length_b                   13.932(7)
_cell_length_c                   19.316(7)
_cell_angle_alpha                95.074(8)
_cell_angle_beta                 99.545(6)
_cell_angle_gamma                111.150(18)
_cell_volume                     2509(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6009
_cell_measurement_theta_min      6.706
_cell_measurement_theta_max      52.46

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             1221
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.840
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5419
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32762
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_av_R_equivalents  0.1254
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         6.706
_diffrn_reflns_theta_max         59.993
_diffrn_reflns_theta_full        59.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             7359
_reflns_number_gt                5843
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrystalClear-SM Expert 2.0 r4'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0756P)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_number_reflns         7359
_refine_ls_number_parameters     635
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.5821(5) 0.7080(4) 0.5136(2) 0.0303(11) Uani 1 1 d . . . . .
H1 H 0.6609 0.7701 0.5359 0.036 Uiso 1 1 calc R U . . .
C2 C 0.5808(6) 0.6616(4) 0.4475(2) 0.0361(11) Uani 1 1 d . . . . .
H2A H 0.6574 0.6921 0.4246 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4686(5) 0.5710(4) 0.4146(2) 0.0333(11) Uani 1 1 d . . . . .
H3 H 0.4668 0.5380 0.3691 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3578(5) 0.5288(3) 0.4493(2) 0.0297(11) Uani 1 1 d . . . . .
H4 H 0.2786 0.4664 0.4279 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3645(5) 0.5785(3) 0.5150(2) 0.0245(10) Uani 1 1 d . . . . .
C6 C 0.2523(5) 0.5425(3) 0.5560(2) 0.0246(10) Uani 1 1 d . . . . .
C7 C 0.1306(5) 0.4526(3) 0.5372(2) 0.0260(10) Uani 1 1 d . . . . .
H7 H 0.1137 0.4066 0.4945 0.031 Uiso 1 1 calc R U . . .
C8 C 0.0329(5) 0.4299(3) 0.5810(2) 0.0244(10) Uani 1 1 d . . . . .
C9 C 0.0602(5) 0.4999(3) 0.6435(2) 0.0272(10) Uani 1 1 d . . . . .
H9 H -0.0065 0.4872 0.6737 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1854(5) 0.5878(3) 0.6605(2) 0.0241(10) Uani 1 1 d . . . . .
C11 C 0.2384(5) 0.6662(3) 0.7261(2) 0.0248(10) Uani 1 1 d . . . . .
C12 C 0.1622(5) 0.6686(4) 0.7785(2) 0.0290(10) Uani 1 1 d . . . . .
H12 H 0.0663 0.6207 0.7725 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2267(5) 0.7408(3) 0.8393(2) 0.0291(10) Uani 1 1 d . . . . .
H13 H 0.1751 0.7448 0.8752 0.035 Uiso 1 1 calc R U . . .
C14 C 0.3658(5) 0.8070(4) 0.8474(2) 0.0334(11) Uani 1 1 d . . . . .
H14 H 0.4136 0.8555 0.8900 0.040 Uiso 1 1 calc R U . . .
C15 C 0.4362(5) 0.8022(3) 0.7928(2) 0.0302(10) Uani 1 1 d . . . . .
H15 H 0.5329 0.8484 0.7985 0.036 Uiso 1 1 calc R U . . .
C16 C -0.0987(5) 0.3322(3) 0.5618(2) 0.0249(10) Uani 1 1 d . . . . .
C17 C -0.1390(5) 0.2711(3) 0.4949(2) 0.0271(10) Uani 1 1 d . . . . .
H17 H -0.0848 0.2933 0.4598 0.032 Uiso 1 1 calc R U . . .
C18 C -0.2559(5) 0.1795(4) 0.4794(2) 0.0325(11) Uani 1 1 d . . . . .
H18 H -0.2817 0.1399 0.4331 0.039 Uiso 1 1 calc R U . . .
C19 C -0.3016(5) 0.2025(3) 0.5896(2) 0.0316(11) Uani 1 1 d . . . . .
H19 H -0.3600 0.1796 0.6229 0.038 Uiso 1 1 calc R U . . .
C20 C -0.1853(5) 0.2962(3) 0.6092(2) 0.0306(11) Uani 1 1 d . . . . .
H20 H -0.1651 0.3357 0.6551 0.037 Uiso 1 1 calc R U . . .
C21 C 0.6224(5) 0.5688(3) 0.8684(2) 0.0267(10) Uani 1 1 d . . . . .
C22 C 0.7365(5) 0.5801(3) 0.9246(2) 0.0303(11) Uani 1 1 d . . . . .
C23 C 0.7196(5) 0.4996(4) 0.9636(2) 0.0364(12) Uani 1 1 d . . . . .
H23 H 0.7944 0.5046 1.0017 0.044 Uiso 1 1 calc R U . . .
C24 C 0.5946(5) 0.4119(4) 0.9474(2) 0.0348(12) Uani 1 1 d . . . . .
C25 C 0.4824(5) 0.4030(4) 0.8940(2) 0.0344(11) Uani 1 1 d . . . . .
H25 H 0.3967 0.3425 0.8845 0.041 Uiso 1 1 calc R U . . .
C26 C 0.4944(5) 0.4832(3) 0.8535(2) 0.0272(10) Uani 1 1 d . . . . .
C27 C 0.8694(5) 0.6789(4) 0.9427(2) 0.0378(12) Uani 1 1 d . . . . .
H27 H 0.8978 0.6968 0.8969 0.045 Uiso 1 1 calc R U . . .
C28 C 0.8378(6) 0.7698(4) 0.9765(3) 0.0510(14) Uani 1 1 d . . . . .
H28A H 0.7590 0.7778 0.9446 0.076 Uiso 1 1 calc R U . . .
H28B H 0.9231 0.8342 0.9846 0.076 Uiso 1 1 calc R U . . .
H28C H 0.8110 0.7553 1.0220 0.076 Uiso 1 1 calc R U . . .
C29 C 0.9972(6) 0.6682(5) 0.9904(3) 0.0553(15) Uani 1 1 d . . . . .
H29A H 0.9761 0.6567 1.0373 0.083 Uiso 1 1 calc R U . . .
H29B H 1.0821 0.7323 0.9955 0.083 Uiso 1 1 calc R U . . .
H29C H 1.0149 0.6090 0.9688 0.083 Uiso 1 1 calc R U . . .
C30 C 0.3670(5) 0.4742(3) 0.7964(2) 0.0303(11) Uani 1 1 d . . . . .
H30 H 0.3917 0.5416 0.7773 0.036 Uiso 1 1 calc R U . . .
C31 C 0.3384(6) 0.3878(4) 0.7349(2) 0.0400(12) Uani 1 1 d . . . . .
H31A H 0.4274 0.3971 0.7190 0.060 Uiso 1 1 calc R U . . .
H31B H 0.2672 0.3908 0.6955 0.060 Uiso 1 1 calc R U . . .
H31C H 0.3024 0.3200 0.7508 0.060 Uiso 1 1 calc R U . . .
C32 C 0.2355(5) 0.4578(4) 0.8272(2) 0.0355(11) Uani 1 1 d . . . . .
H32A H 0.2086 0.3920 0.8462 0.053 Uiso 1 1 calc R U . . .
H32B H 0.1565 0.4552 0.7898 0.053 Uiso 1 1 calc R U . . .
H32C H 0.2563 0.5156 0.8656 0.053 Uiso 1 1 calc R U . . .
C33 C 0.7329(5) 1.0473(3) 0.7690(2) 0.0274(10) Uani 1 1 d . . . . .
C34 C 0.6184(5) 1.0659(3) 0.7894(2) 0.0273(10) Uani 1 1 d . . . . .
C35 C 0.6126(5) 1.0673(3) 0.8608(2) 0.0307(11) Uani 1 1 d . . . . .
H35 H 0.5387 1.0817 0.8776 0.037 Uiso 1 1 calc R U . . .
C36 C 0.7140(5) 1.0478(4) 0.9072(2) 0.0332(11) Uani 1 1 d . . . . .
C37 C 0.8277(5) 1.0328(3) 0.8867(2) 0.0310(11) Uani 1 1 d . . . . .
H37 H 0.8969 1.0214 0.9205 0.037 Uiso 1 1 calc R U . . .
C38 C 0.8417(5) 1.0341(3) 0.8162(2) 0.0273(10) Uani 1 1 d . . . . .
C39 C 0.5053(5) 1.0837(3) 0.7367(2) 0.0317(11) Uani 1 1 d . . . . .
H39 H 0.5297 1.0773 0.6890 0.038 Uiso 1 1 calc R U . . .
C40 C 0.5080(9) 1.1923(5) 0.7533(4) 0.083(2) Uani 1 1 d . . . . .
H40A H 0.4882 1.2026 0.8007 0.124 Uiso 1 1 calc R U . . .
H40B H 0.4352 1.2016 0.7178 0.124 Uiso 1 1 calc R U . . .
H40C H 0.6025 1.2435 0.7521 0.124 Uiso 1 1 calc R U . . .
C41 C 0.3584(6) 1.0027(5) 0.7309(3) 0.0604(17) Uani 1 1 d . . . . .
H41A H 0.3581 0.9334 0.7163 0.091 Uiso 1 1 calc R U . . .
H41B H 0.2899 1.0164 0.6955 0.091 Uiso 1 1 calc R U . . .
H41C H 0.3315 1.0055 0.7772 0.091 Uiso 1 1 calc R U . . .
C42 C 0.9715(5) 1.0292(3) 0.7922(2) 0.0299(10) Uani 1 1 d . . . . .
H42 H 0.9387 0.9827 0.7451 0.036 Uiso 1 1 calc R U . . .
C43 C 1.0667(5) 1.1370(4) 0.7822(3) 0.0423(13) Uani 1 1 d . . . . .
H43A H 1.0134 1.1626 0.7466 0.063 Uiso 1 1 calc R U . . .
H43B H 1.1505 1.1332 0.7659 0.063 Uiso 1 1 calc R U . . .
H43C H 1.0978 1.1847 0.8275 0.063 Uiso 1 1 calc R U . . .
C44 C 1.0578(5) 0.9849(4) 0.8436(2) 0.0379(12) Uani 1 1 d . . . . .
H44A H 1.0979 1.0323 0.8891 0.057 Uiso 1 1 calc R U . . .
H44B H 1.1355 0.9775 0.8231 0.057 Uiso 1 1 calc R U . . .
H44C H 0.9950 0.9164 0.8513 0.057 Uiso 1 1 calc R U . . .
C45 C 1.0639(7) 1.1362(5) 0.5848(4) 0.072(2) Uani 1 1 d . . . . .
H45A H 1.0730 1.1395 0.5353 0.107 Uiso 1 1 calc R U . . .
H45B H 1.1412 1.1959 0.6160 0.107 Uiso 1 1 calc R U . . .
H45C H 0.9716 1.1381 0.5901 0.107 Uiso 1 1 calc R U . . .
C46 C 0.8678(7) 0.4045(5) 0.8278(3) 0.0552(15) Uani 1 1 d . . . . .
H46A H 0.8956 0.3442 0.8245 0.083 Uiso 1 1 calc R U . . .
H46B H 0.7775 0.3856 0.8439 0.083 Uiso 1 1 calc R U . . .
H46C H 0.9423 0.4623 0.8618 0.083 Uiso 1 1 calc R U . . .
C47 C 0.9820(8) 0.7912(4) 0.6523(3) 0.0654(18) Uani 1 1 d . . . . .
H47A H 1.0348 0.8202 0.6162 0.098 Uiso 1 1 calc R U . . .
H47B H 1.0458 0.8160 0.6994 0.098 Uiso 1 1 calc R U . . .
H47C H 0.9017 0.8136 0.6512 0.098 Uiso 1 1 calc R U . . .
Br1 Br 0.57474(7) 0.29951(5) 0.99939(3) 0.0542(2) Uani 1 1 d . . . . .
Br2 Br 0.69999(6) 1.04194(4) 1.00398(2) 0.04499(19) Uani 1 1 d . . . . .
Cu1 Cu 0.46438(7) 0.71912(5) 0.64825(3) 0.02514(19) Uani 1 1 d . . . . .
Cu2 Cu 0.5000 1.0000 0.5000 0.0294(2) Uani 1 2 d S . P . .
N1 N 0.4758(4) 0.6682(3) 0.54748(17) 0.0257(8) Uani 1 1 d . . . . .
N2 N 0.2785(4) 0.6061(3) 0.61755(17) 0.0246(8) Uani 1 1 d . . . . .
N3 N 0.3732(4) 0.7354(3) 0.73298(17) 0.0245(8) Uani 1 1 d . . . . .
N4 N -0.3357(4) 0.1430(3) 0.52664(18) 0.0285(9) Uani 1 1 d . . . . .
O1 O 0.5693(3) 0.6266(2) 0.69643(15) 0.0297(7) Uani 1 1 d . . . . .
O2 O 0.7739(3) 0.7826(2) 0.76904(16) 0.0344(8) Uani 1 1 d . . . . .
H2 H 0.7309 0.8074 0.7393 0.052 Uiso 1 1 calc R U . . .
O3 O 0.7990(3) 0.6099(2) 0.75561(16) 0.0342(7) Uani 1 1 d . . . . .
O4 O 0.6381(3) 0.6508(2) 0.83063(14) 0.0286(7) Uani 1 1 d . . . . .
O5 O 0.6246(3) 0.8529(2) 0.67499(14) 0.0275(7) Uani 1 1 d . . . . .
O6 O 0.7860(3) 0.9461(2) 0.59646(15) 0.0303(7) Uani 1 1 d . . . . .
O7 O 0.7463(3) 1.0476(2) 0.69795(14) 0.0264(7) Uani 1 1 d . . . . .
O8 O 0.5460(3) 0.9588(2) 0.59175(14) 0.0285(7) Uani 1 1 d . . . . .
O9 O 0.3233(4) 1.0649(3) 0.54449(18) 0.0496(9) Uani 1 1 d . . . . .
H9A H 0.2747 1.0217 0.5709 0.074 Uiso 1 1 d R U . . .
H9B H 0.2614 1.0691 0.5079 0.074 Uiso 1 1 d R U . . .
O10 O 0.8504(4) 0.4353(3) 0.76024(17) 0.0452(9) Uani 1 1 d . . . . .
H10 H 0.8304 0.4887 0.7635 0.068 Uiso 1 1 calc R U . . .
O11 O 0.9295(4) 0.6808(3) 0.63791(17) 0.0409(8) Uani 1 1 d . . . . .
H11 H 0.8875 0.6560 0.6699 0.061 Uiso 1 1 calc R U . . .
O12 O 1.0726(4) 1.0427(3) 0.6037(2) 0.0605(11) Uani 1 1 d . . . . .
H12A H 0.9942 1.0048 0.6122 0.091 Uiso 1 1 calc R U . . .
P1 P 0.69450(13) 0.66141(9) 0.75773(6) 0.0268(3) Uani 1 1 d . . . . .
P2 P 0.67367(12) 0.94650(8) 0.63608(5) 0.0239(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.338(6) . ?
C1 C2 1.374(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.390(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.362(6) . ?
C5 C6 1.471(6) . ?
C6 N2 1.344(5) . ?
C6 C7 1.379(6) . ?
C7 C8 1.386(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(6) . ?
C8 C16 1.495(6) . ?
C9 C10 1.383(6) . ?
C9 H9 0.9500 . ?
C10 N2 1.338(5) . ?
C10 C11 1.481(6) . ?
C11 N3 1.348(6) . ?
C11 C12 1.383(6) . ?
C12 C13 1.371(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.366(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(6) . ?
C14 H14 0.9500 . ?
C15 N3 1.322(5) . ?
C15 H15 0.9500 . ?
C16 C20 1.381(6) . ?
C16 C17 1.393(6) . ?
C17 C18 1.367(6) . ?
C17 H17 0.9500 . ?
C18 N4 1.339(6) . ?
C18 H18 0.9500 . ?
C19 N4 1.326(6) . ?
C19 C20 1.382(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.384(6) . ?
C21 O4 1.385(5) . ?
C21 C22 1.411(6) . ?
C22 C23 1.380(6) . ?
C22 C27 1.511(7) . ?
C23 C24 1.381(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(7) . ?
C24 Br1 1.901(4) . ?
C25 C26 1.400(6) . ?
C25 H25 0.9500 . ?
C26 C30 1.524(6) . ?
C27 C28 1.535(7) . ?
C27 C29 1.535(7) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.516(6) . ?
C30 C31 1.524(6) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.397(6) . ?
C33 C34 1.400(6) . ?
C33 O7 1.402(5) . ?
C34 C35 1.389(6) . ?
C34 C39 1.518(6) . ?
C35 C36 1.378(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.372(7) . ?
C36 Br2 1.904(4) . ?
C37 C38 1.393(6) . ?
C37 H37 0.9500 . ?
C38 C42 1.505(6) . ?
C39 C41 1.501(7) . ?
C39 C40 1.509(7) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.517(7) . ?
C42 C44 1.538(6) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O12 1.413(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 O10 1.412(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 O11 1.418(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
Cu1 N2 1.941(4) . ?
Cu1 O5 1.945(3) . ?
Cu1 N1 2.049(3) . ?
Cu1 N3 2.050(3) . ?
Cu1 O1 2.138(3) . ?
Cu2 O8 1.947(3) . ?
Cu2 O8 1.947(3) 2_676 ?
Cu2 N4 2.046(4) 1_665 ?
Cu2 N4 2.046(4) 2_566 ?
Cu2 O9 2.533(4) . ?
N4 Cu2 2.046(4) 1_445 ?
O1 P1 1.495(3) . ?
O2 P1 1.564(3) . ?
O2 H2 0.8400 . ?
O3 P1 1.494(3) . ?
O4 P1 1.608(3) . ?
O5 P2 1.532(3) . ?
O6 P2 1.488(3) . ?
O7 P2 1.617(3) . ?
O8 P2 1.516(3) . ?
O9 H9A 0.8901 . ?
O9 H9B 0.8903 . ?
O10 H10 0.8400 . ?
O11 H11 0.8400 . ?
O12 H12A 0.8400 . ?

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
N1 C1 C2 122.0(4) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 120.0(5) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 C4 118.6(4) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 C6 113.9(3) . . ?
C4 C5 C6 123.7(4) . . ?
N2 C6 C7 120.3(4) . . ?
N2 C6 C5 113.4(4) . . ?
C7 C6 C5 126.3(4) . . ?
C6 C7 C8 119.6(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 118.9(4) . . ?
C7 C8 C16 120.3(4) . . ?
C9 C8 C16 120.8(4) . . ?
C10 C9 C8 119.0(4) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N2 C10 C9 120.4(4) . . ?
N2 C10 C11 112.4(4) . . ?
C9 C10 C11 127.1(4) . . ?
N3 C11 C12 121.1(4) . . ?
N3 C11 C10 114.1(4) . . ?
C12 C11 C10 124.7(4) . . ?
C13 C12 C11 119.2(5) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.0(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 122.1(4) . . ?
N3 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C20 C16 C17 116.3(4) . . ?
C20 C16 C8 122.5(4) . . ?
C17 C16 C8 121.2(4) . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N4 C18 C17 122.9(4) . . ?
N4 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
N4 C19 C20 123.4(4) . . ?
N4 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
C16 C20 C19 119.8(4) . . ?
C16 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C26 C21 O4 119.8(4) . . ?
C26 C21 C22 122.5(4) . . ?
O4 C21 C22 117.5(4) . . ?
C23 C22 C21 117.7(4) . . ?
C23 C22 C27 121.7(4) . . ?
C21 C22 C27 120.6(4) . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 121.5(4) . . ?
C25 C24 Br1 118.4(4) . . ?
C23 C24 Br1 120.1(3) . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 117.8(4) . . ?
C21 C26 C30 122.8(4) . . ?
C25 C26 C30 119.4(4) . . ?
C22 C27 C28 110.6(4) . . ?
C22 C27 C29 113.8(4) . . ?
C28 C27 C29 110.2(4) . . ?
C22 C27 H27 107.3 . . ?
C28 C27 H27 107.3 . . ?
C29 C27 H27 107.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C31 111.4(4) . . ?
C32 C30 C26 111.2(4) . . ?
C31 C30 C26 110.7(4) . . ?
C32 C30 H30 107.8 . . ?
C31 C30 H30 107.8 . . ?
C26 C30 H30 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 124.0(4) . . ?
C38 C33 O7 116.7(4) . . ?
C34 C33 O7 119.2(4) . . ?
C35 C34 C33 116.6(4) . . ?
C35 C34 C39 121.1(4) . . ?
C33 C34 C39 122.3(4) . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 122.3(4) . . ?
C37 C36 Br2 117.5(3) . . ?
C35 C36 Br2 120.1(4) . . ?
C36 C37 C38 120.0(4) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 116.7(4) . . ?
C37 C38 C42 122.3(4) . . ?
C33 C38 C42 120.8(4) . . ?
C41 C39 C40 111.3(5) . . ?
C41 C39 C34 112.5(4) . . ?
C40 C39 C34 111.6(4) . . ?
C41 C39 H39 107.0 . . ?
C40 C39 H39 107.0 . . ?
C34 C39 H39 107.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 C43 109.8(4) . . ?
C38 C42 C44 113.2(4) . . ?
C43 C42 C44 109.8(4) . . ?
C38 C42 H42 107.9 . . ?
C43 C42 H42 107.9 . . ?
C44 C42 H42 107.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O12 C45 H45A 109.5 . . ?
O12 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O12 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O10 C46 H46A 109.5 . . ?
O10 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O10 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O11 C47 H47A 109.5 . . ?
O11 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O11 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N2 Cu1 O5 166.41(13) . . ?
N2 Cu1 N1 79.69(15) . . ?
O5 Cu1 N1 103.30(14) . . ?
N2 Cu1 N3 79.12(15) . . ?
O5 Cu1 N3 96.12(14) . . ?
N1 Cu1 N3 158.14(15) . . ?
N2 Cu1 O1 95.45(14) . . ?
O5 Cu1 O1 97.57(12) . . ?
N1 Cu1 O1 93.59(12) . . ?
N3 Cu1 O1 93.69(12) . . ?
O8 Cu2 O8 180.0 . 2_676 ?
O8 Cu2 N4 93.55(13) . 1_665 ?
O8 Cu2 N4 86.45(13) 2_676 1_665 ?
O8 Cu2 N4 86.45(13) . 2_566 ?
O8 Cu2 N4 93.55(13) 2_676 2_566 ?
N4 Cu2 N4 180.0 1_665 2_566 ?
O8 Cu2 O9 90.17(12) . . ?
O8 Cu2 O9 89.83(12) 2_676 . ?
N4 Cu2 O9 93.78(14) 1_665 . ?
N4 Cu2 O9 86.22(14) 2_566 . ?
C1 N1 C5 118.2(4) . . ?
C1 N1 Cu1 127.9(3) . . ?
C5 N1 Cu1 113.7(3) . . ?
C10 N2 C6 121.7(4) . . ?
C10 N2 Cu1 119.7(3) . . ?
C6 N2 Cu1 118.3(3) . . ?
C15 N3 C11 119.2(4) . . ?
C15 N3 Cu1 126.2(3) . . ?
C11 N3 Cu1 114.5(3) . . ?
C19 N4 C18 117.2(4) . . ?
C19 N4 Cu2 123.3(3) . 1_445 ?
C18 N4 Cu2 119.5(3) . 1_445 ?
P1 O1 Cu1 127.78(17) . . ?
P1 O2 H2 109.5 . . ?
C21 O4 P1 125.8(3) . . ?
P2 O5 Cu1 131.79(17) . . ?
C33 O7 P2 124.7(3) . . ?
P2 O8 Cu2 136.87(19) . . ?
Cu2 O9 H9A 110.8 . . ?
Cu2 O9 H9B 110.1 . . ?
H9A O9 H9B 108.4 . . ?
C46 O10 H10 109.5 . . ?
C47 O11 H11 109.5 . . ?
C45 O12 H12A 109.5 . . ?
O3 P1 O1 116.71(18) . . ?
O3 P1 O2 110.03(19) . . ?
O1 P1 O2 110.20(17) . . ?
O3 P1 O4 110.24(16) . . ?
O1 P1 O4 109.18(18) . . ?
O2 P1 O4 99.04(17) . . ?
O6 P2 O8 114.19(17) . . ?
O6 P2 O5 113.33(17) . . ?
O8 P2 O5 110.45(18) . . ?
O6 P2 O7 106.53(17) . . ?
O8 P2 O7 106.25(16) . . ?
O5 P2 O7 105.36(16) . . ?

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 -0.7(7) . . . . ?
C1 C2 C3 C4 0.4(7) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 N1 0.3(6) . . . . ?
C3 C4 C5 C6 178.5(4) . . . . ?
N1 C5 C6 N2 1.4(5) . . . . ?
C4 C5 C6 N2 -177.0(4) . . . . ?
N1 C5 C6 C7 -177.7(4) . . . . ?
C4 C5 C6 C7 3.9(6) . . . . ?
N2 C6 C7 C8 2.0(6) . . . . ?
C5 C6 C7 C8 -178.9(4) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C6 C7 C8 C16 -179.2(3) . . . . ?
C7 C8 C9 C10 -1.9(6) . . . . ?
C16 C8 C9 C10 177.9(3) . . . . ?
C8 C9 C10 N2 0.6(6) . . . . ?
C8 C9 C10 C11 -175.0(4) . . . . ?
N2 C10 C11 N3 -5.0(5) . . . . ?
C9 C10 C11 N3 170.9(4) . . . . ?
N2 C10 C11 C12 177.5(4) . . . . ?
C9 C10 C11 C12 -6.6(6) . . . . ?
N3 C11 C12 C13 -1.9(6) . . . . ?
C10 C11 C12 C13 175.5(4) . . . . ?
C11 C12 C13 C14 -1.7(6) . . . . ?
C12 C13 C14 C15 2.7(6) . . . . ?
C13 C14 C15 N3 -0.2(7) . . . . ?
C7 C8 C16 C20 167.8(4) . . . . ?
C9 C8 C16 C20 -12.1(6) . . . . ?
C7 C8 C16 C17 -11.0(5) . . . . ?
C9 C8 C16 C17 169.2(4) . . . . ?
C20 C16 C17 C18 -1.9(6) . . . . ?
C8 C16 C17 C18 176.9(4) . . . . ?
C16 C17 C18 N4 -0.9(6) . . . . ?
C17 C16 C20 C19 2.1(6) . . . . ?
C8 C16 C20 C19 -176.7(4) . . . . ?
N4 C19 C20 C16 0.4(7) . . . . ?
C26 C21 C22 C23 2.9(6) . . . . ?
O4 C21 C22 C23 178.3(4) . . . . ?
C26 C21 C22 C27 -174.8(4) . . . . ?
O4 C21 C22 C27 0.5(6) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C27 C22 C23 C24 177.5(4) . . . . ?
C22 C23 C24 C25 -1.9(7) . . . . ?
C22 C23 C24 Br1 178.0(3) . . . . ?
C23 C24 C25 C26 1.3(7) . . . . ?
Br1 C24 C25 C26 -178.5(3) . . . . ?
O4 C21 C26 C25 -178.7(4) . . . . ?
C22 C21 C26 C25 -3.5(6) . . . . ?
O4 C21 C26 C30 0.1(6) . . . . ?
C22 C21 C26 C30 175.4(4) . . . . ?
C24 C25 C26 C21 1.3(6) . . . . ?
C24 C25 C26 C30 -177.6(4) . . . . ?
C23 C22 C27 C28 -106.9(5) . . . . ?
C21 C22 C27 C28 70.8(5) . . . . ?
C23 C22 C27 C29 17.9(6) . . . . ?
C21 C22 C27 C29 -164.4(4) . . . . ?
C21 C26 C30 C32 -123.2(4) . . . . ?
C25 C26 C30 C32 55.7(5) . . . . ?
C21 C26 C30 C31 112.4(5) . . . . ?
C25 C26 C30 C31 -68.8(5) . . . . ?
C38 C33 C34 C35 -2.4(7) . . . . ?
O7 C33 C34 C35 -178.4(4) . . . . ?
C38 C33 C34 C39 177.7(4) . . . . ?
O7 C33 C34 C39 1.7(6) . . . . ?
C33 C34 C35 C36 -1.9(7) . . . . ?
C39 C34 C35 C36 178.0(4) . . . . ?
C34 C35 C36 C37 4.0(7) . . . . ?
C34 C35 C36 Br2 -176.5(3) . . . . ?
C35 C36 C37 C38 -1.7(7) . . . . ?
Br2 C36 C37 C38 178.7(3) . . . . ?
C36 C37 C38 C33 -2.4(7) . . . . ?
C36 C37 C38 C42 173.5(4) . . . . ?
C34 C33 C38 C37 4.5(7) . . . . ?
O7 C33 C38 C37 -179.4(4) . . . . ?
C34 C33 C38 C42 -171.4(4) . . . . ?
O7 C33 C38 C42 4.7(6) . . . . ?
C35 C34 C39 C41 -61.2(6) . . . . ?
C33 C34 C39 C41 118.7(5) . . . . ?
C35 C34 C39 C40 64.8(6) . . . . ?
C33 C34 C39 C40 -115.4(6) . . . . ?
C37 C38 C42 C43 -102.8(5) . . . . ?
C33 C38 C42 C43 72.9(5) . . . . ?
C37 C38 C42 C44 20.3(6) . . . . ?
C33 C38 C42 C44 -164.0(4) . . . . ?
C2 C1 N1 C5 0.7(6) . . . . ?
C2 C1 N1 Cu1 175.2(3) . . . . ?
C4 C5 N1 C1 -0.5(6) . . . . ?
C6 C5 N1 C1 -178.9(3) . . . . ?
C4 C5 N1 Cu1 -175.8(3) . . . . ?
C6 C5 N1 Cu1 5.8(4) . . . . ?
C9 C10 N2 C6 2.0(6) . . . . ?
C11 C10 N2 C6 178.3(3) . . . . ?
C9 C10 N2 Cu1 -171.8(3) . . . . ?
C11 C10 N2 Cu1 4.5(4) . . . . ?
C7 C6 N2 C10 -3.4(6) . . . . ?
C5 C6 N2 C10 177.5(3) . . . . ?
C7 C6 N2 Cu1 170.5(3) . . . . ?
C5 C6 N2 Cu1 -8.7(4) . . . . ?
C14 C15 N3 C11 -3.3(6) . . . . ?
C14 C15 N3 Cu1 -179.6(3) . . . . ?
C12 C11 N3 C15 4.3(6) . . . . ?
C10 C11 N3 C15 -173.3(3) . . . . ?
C12 C11 N3 Cu1 -179.0(3) . . . . ?
C10 C11 N3 Cu1 3.4(4) . . . . ?
C20 C19 N4 C18 -3.2(6) . . . . ?
C20 C19 N4 Cu2 175.9(3) . . . 1_445 ?
C17 C18 N4 C19 3.4(6) . . . . ?
C17 C18 N4 Cu2 -175.7(3) . . . 1_445 ?
C26 C21 O4 P1 -89.7(4) . . . . ?
C22 C21 O4 P1 94.8(4) . . . . ?
C38 C33 O7 P2 94.9(4) . . . . ?
C34 C33 O7 P2 -88.8(4) . . . . ?
Cu1 O1 P1 O3 -144.5(2) . . . . ?
Cu1 O1 P1 O2 -18.1(3) . . . . ?
Cu1 O1 P1 O4 89.7(2) . . . . ?
C21 O4 P1 O3 -31.2(4) . . . . ?
C21 O4 P1 O1 98.2(3) . . . . ?
C21 O4 P1 O2 -146.6(3) . . . . ?
Cu2 O8 P2 O6 -14.2(3) . . . . ?
Cu2 O8 P2 O5 -143.3(2) . . . . ?
Cu2 O8 P2 O7 102.9(3) . . . . ?
Cu1 O5 P2 O6 -95.6(3) . . . . ?
Cu1 O5 P2 O8 34.0(3) . . . . ?
Cu1 O5 P2 O7 148.3(2) . . . . ?
C33 O7 P2 O6 -134.4(3) . . . . ?
C33 O7 P2 O8 103.5(3) . . . . ?
C33 O7 P2 O5 -13.7(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O5 0.84 1.82 2.662(4) 175.5 .
O11 H11 O3 0.84 2.06 2.897(5) 173.7 .
O10 H10 O3 0.84 1.84 2.674(4) 169.5 .
O9 H9A O12 0.89 2.37 2.915(6) 119.3 1_455
O9 H9B O6 0.89 1.97 2.736(4) 143.7 2_676
O12 H12A O6 0.84 1.95 2.732(5) 154.0 .
C7 H7 O11 0.95 2.63 3.556(5) 166.1 2_666
C12 H12 O3 0.95 2.66 3.459(6) 142.4 1_455
C1 H1 O6 0.95 2.40 3.299(6) 158.3 .
C9 H9 O10 0.95 2.40 3.333(6) 168.7 1_455
C17 H17 O11 0.95 2.63 3.570(6) 168.7 2_666
C14 H14 Br2 0.95 3.01 3.705(5) 131.0 2_677
C4 H4 O11 0.95 2.42 3.367(6) 173.1 2_666
C20 H20 O10 0.95 2.31 3.247(5) 170.8 1_455
O2 H2 O5 0.84 1.82 2.662(4) 175.5 .
O11 H11 O3 0.84 2.06 2.897(5) 173.7 .
O10 H10 O3 0.84 1.84 2.674(4) 169.5 .
O9 H9A O12 0.89 2.37 2.915(6) 119.3 1_455
O9 H9B O6 0.89 1.97 2.736(4) 143.7 2_676
O12 H12A O6 0.84 1.95 2.732(5) 154.0 .
C7 H7 O11 0.95 2.63 3.556(5) 166.1 2_666
C12 H12 O3 0.95 2.66 3.459(6) 142.4 1_455
C1 H1 O6 0.95 2.40 3.299(6) 158.3 .
C9 H9 O10 0.95 2.40 3.333(6) 168.7 1_455
C17 H17 O11 0.95 2.63 3.570(6) 168.7 2_666
C14 H14 Br2 0.95 3.01 3.705(5) 131.0 2_677
C4 H4 O11 0.95 2.42 3.367(6) 173.1 2_666
C20 H20 O10 0.95 2.31 3.247(5) 170.8 1_455

_refine_diff_density_max         0.691
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1565173'
_audit_update_record             
;
2017-07-27 deposited with the CCDC.
2017-09-14 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            'C94 H122 Cl4 Cu3 N8 O24 P4'
_chemical_formula_weight         2204.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.260(2)
_cell_length_b                   14.003(3)
_cell_length_c                   19.176(4)
_cell_angle_alpha                94.80(3)
_cell_angle_beta                 99.73(3)
_cell_angle_gamma                111.01(3)
_cell_volume                     2503.5(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8791
_cell_measurement_theta_min      3.078
_cell_measurement_theta_max      24.999

_exptl_crystal_description       needles
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             1149
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.878
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48382
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.078
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8791
_reflns_number_gt                7374
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrystalClear-SM Expert 2.0 r4'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    diamond
_computing_publication_material  ?
_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)+(0.0584P)²+1.3113P] 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_number_reflns         8791
_refine_ls_number_parameters     637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.53833(4) 0.28170(3) 0.35099(2) 0.01403(12) Uani 1 1 d . . . . .
Cu2 Cu 0.5000 0.0000 0.5000 0.01774(15) Uani 1 2 d S . P . .
P2 P 0.32745(8) 0.05482(7) 0.36235(4) 0.01338(19) Uani 1 1 d . . . . .
P1 P 0.30736(9) 0.34076(7) 0.24111(4) 0.0159(2) Uani 1 1 d . . . . .
Cl2 Cl 0.30750(10) -0.04921(9) -0.00126(5) 0.0371(3) Uani 1 1 d . . . . .
Cl1 Cl 0.41747(12) 0.69082(9) -0.00049(6) 0.0471(3) Uani 1 1 d . . . . .
O5 O 0.3790(2) 0.14901(17) 0.32345(11) 0.0169(5) Uani 1 1 d . . . . .
O1 O 0.4322(2) 0.37465(17) 0.30339(11) 0.0174(5) Uani 1 1 d . . . . .
O8 O 0.4544(2) 0.04128(18) 0.40764(11) 0.0181(5) Uani 1 1 d . . . . .
O7 O 0.2543(2) -0.04484(17) 0.29902(11) 0.0157(5) Uani 1 1 d . . . . .
O6 O 0.2133(2) 0.05505(18) 0.40141(12) 0.0204(5) Uani 1 1 d . . . . .
O4 O 0.3667(2) 0.35282(18) 0.16819(11) 0.0192(5) Uani 1 1 d . . . . .
O2 O 0.2279(2) 0.21965(19) 0.22900(12) 0.0240(6) Uani 1 1 d . . . . .
H2 H 0.2699 0.1946 0.2593 0.036 Uiso 1 1 calc R U . . .
O3 O 0.2023(2) 0.39148(19) 0.24289(12) 0.0230(6) Uani 1 1 d . . . . .
N2 N 0.7237(3) 0.3947(2) 0.38184(13) 0.0141(6) Uani 1 1 d . . . . .
N3 N 0.6291(3) 0.2679(2) 0.26517(13) 0.0150(6) Uani 1 1 d . . . . .
N4 N 1.3367(3) 0.8581(2) 0.47331(14) 0.0167(6) Uani 1 1 d . . . . .
O11 O 0.1562(3) 0.5679(2) 0.23940(13) 0.0340(7) Uani 1 1 d . . . . .
H11 H 0.1765 0.5149 0.2361 0.051 Uiso 1 1 calc R U . . .
O10 O 0.0708(3) 0.3195(2) 0.36109(14) 0.0293(6) Uani 1 1 d . . . . .
H10 H 0.1154 0.3445 0.3298 0.044 Uiso 1 1 calc R U . . .
N1 N 0.5261(3) 0.3310(2) 0.45246(13) 0.0162(6) Uani 1 1 d . . . . .
C6 C 0.7486(3) 0.4580(3) 0.44337(16) 0.0151(7) Uani 1 1 d . . . . .
C5 C 0.6368(3) 0.4208(3) 0.48525(16) 0.0158(7) Uani 1 1 d . . . . .
C11 C 0.7644(3) 0.3369(3) 0.27150(16) 0.0146(7) Uani 1 1 d . . . . .
O9 O -0.0728(3) -0.0430(3) 0.39512(18) 0.0478(8) Uani 1 1 d . . . . .
H9A H 0.0094 0.0023 0.3991 0.072 Uiso 1 1 calc R U . . .
C38 C 0.1630(3) -0.0322(3) 0.17839(16) 0.0160(7) Uani 1 1 d . . . . .
C4 C 0.6420(3) 0.4710(3) 0.55128(17) 0.0182(7) Uani 1 1 d . . . . .
H4 H 0.7201 0.5334 0.5728 0.022 Uiso 1 1 calc R U . . .
C35 C 0.3949(3) -0.0665(3) 0.13704(18) 0.0234(8) Uani 1 1 d . . . . .
H35 H 0.4704 -0.0806 0.1217 0.028 Uiso 1 1 calc R U . . .
C33 C 0.2711(3) -0.0448(3) 0.22838(16) 0.0157(7) Uani 1 1 d . . . . .
C22 C 0.5073(3) 0.5208(3) 0.14445(17) 0.0192(7) Uani 1 1 d . . . . .
C16 C 1.0995(3) 0.6692(3) 0.43782(16) 0.0146(7) Uani 1 1 d . . . . .
C39 C 0.0315(3) -0.0248(3) 0.20173(18) 0.0197(8) Uani 1 1 d . . . . .
H39 H 0.0639 0.0219 0.2489 0.024 Uiso 1 1 calc R U . . .
C7 C 0.8701(3) 0.5480(3) 0.46266(16) 0.0145(7) Uani 1 1 d . . . . .
H7 H 0.8859 0.5935 0.5056 0.017 Uiso 1 1 calc R U . . .
C1 C 0.4194(3) 0.2911(3) 0.48662(17) 0.0210(8) Uani 1 1 d . . . . .
H1 H 0.3415 0.2289 0.4644 0.025 Uiso 1 1 calc R U . . .
C9 C 0.9423(3) 0.5031(3) 0.35511(16) 0.0157(7) Uani 1 1 d . . . . .
H9 H 1.0081 0.5167 0.3243 0.019 Uiso 1 1 calc R U . . .
C34 C 0.3863(3) -0.0632(3) 0.20896(17) 0.0175(7) Uani 1 1 d . . . . .
C12 C 0.8418(3) 0.3356(3) 0.21925(17) 0.0197(8) Uani 1 1 d . . . . .
H12 H 0.9378 0.3831 0.2256 0.024 Uiso 1 1 calc R U . . .
C10 C 0.8165(3) 0.4145(3) 0.33804(16) 0.0148(7) Uani 1 1 d . . . . .
C15 C 0.5652(3) 0.1996(3) 0.20452(16) 0.0183(7) Uani 1 1 d . . . . .
H15 H 0.4692 0.1527 0.1993 0.022 Uiso 1 1 calc R U . . .
C8 C 0.9699(3) 0.5718(3) 0.41851(16) 0.0151(7) Uani 1 1 d . . . . .
C19 C 1.2555(3) 0.8219(3) 0.52083(17) 0.0210(8) Uani 1 1 d . . . . .
H19 H 1.2801 0.8617 0.5671 0.025 Uiso 1 1 calc R U . . .
C20 C 1.1388(3) 0.7302(3) 0.50559(17) 0.0179(7) Uani 1 1 d . . . . .
H20 H 1.0846 0.7081 0.5409 0.021 Uiso 1 1 calc R U . . .
C37 C 0.1784(3) -0.0327(3) 0.10815(17) 0.0207(8) Uani 1 1 d . . . . .
H37 H 0.1098 -0.0215 0.0733 0.025 Uiso 1 1 calc R U . . .
C42 C 0.4996(4) -0.0803(3) 0.26313(18) 0.0213(8) Uani 1 1 d . . . . .
H42 H 0.4750 -0.0723 0.3110 0.026 Uiso 1 1 calc R U . . .
C13 C 0.7763(4) 0.2633(3) 0.15713(18) 0.0215(8) Uani 1 1 d . . . . .
H13 H 0.8272 0.2603 0.1205 0.026 Uiso 1 1 calc R U . . .
C18 C 1.3021(4) 0.7987(3) 0.40937(17) 0.0208(8) Uani 1 1 d . . . . .
H18 H 1.3601 0.8221 0.3758 0.025 Uiso 1 1 calc R U . . .
C17 C 1.1867(3) 0.7053(3) 0.38942(17) 0.0208(8) Uani 1 1 d . . . . .
H17 H 1.1668 0.6662 0.3433 0.025 Uiso 1 1 calc R U . . .
C21 C 0.3786(3) 0.4338(3) 0.12964(17) 0.0190(7) Uani 1 1 d . . . . .
C30 C 0.6336(3) 0.5302(3) 0.20219(17) 0.0208(8) Uani 1 1 d . . . . .
H30 H 0.6091 0.4636 0.2220 0.025 Uiso 1 1 calc R U . . .
C14 C 0.6357(4) 0.1958(3) 0.14925(17) 0.0219(8) Uani 1 1 d . . . . .
H14 H 0.5881 0.1475 0.1065 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5310(4) 0.4284(3) 0.58562(17) 0.0242(8) Uani 1 1 d . . . . .
H3 H 0.5319 0.4616 0.6311 0.029 Uiso 1 1 calc R U . . .
C36 C 0.2934(4) -0.0493(3) 0.08827(17) 0.0214(8) Uani 1 1 d . . . . .
C23 C 0.5170(4) 0.5996(3) 0.10319(18) 0.0238(8) Uani 1 1 d . . . . .
H23 H 0.6018 0.6603 0.1124 0.029 Uiso 1 1 calc R U . . .
C2 C 0.4197(4) 0.3380(3) 0.55355(19) 0.0277(9) Uani 1 1 d . . . . .
H2A H 0.3435 0.3077 0.5768 0.033 Uiso 1 1 calc R U . . .
C26 C 0.2645(4) 0.4222(3) 0.07289(17) 0.0226(8) Uani 1 1 d . . . . .
C31 C 0.7679(4) 0.5469(3) 0.17171(19) 0.0279(9) Uani 1 1 d . . . . .
H31A H 0.7496 0.4879 0.1351 0.042 Uiso 1 1 calc R U . . .
H31B H 0.8477 0.5531 0.2104 0.042 Uiso 1 1 calc R U . . .
H31C H 0.7920 0.6105 0.1503 0.042 Uiso 1 1 calc R U . . .
C40 C -0.0658(4) -0.1330(3) 0.2123(2) 0.0309(9) Uani 1 1 d . . . . .
H40A H -0.0974 -0.1803 0.1667 0.046 Uiso 1 1 calc R U . . .
H40B H -0.1492 -0.1286 0.2286 0.046 Uiso 1 1 calc R U . . .
H40C H -0.0126 -0.1590 0.2481 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1326(4) 0.3213(3) 0.05565(18) 0.0274(9) Uani 1 1 d . . . . .
H27 H 0.1056 0.3032 0.1020 0.033 Uiso 1 1 calc R U . . .
C32 C 0.6638(4) 0.6172(3) 0.26362(19) 0.0290(9) Uani 1 1 d . . . . .
H32A H 0.6981 0.6841 0.2467 0.044 Uiso 1 1 calc R U . . .
H32B H 0.7369 0.6151 0.3030 0.044 Uiso 1 1 calc R U . . .
H32C H 0.5759 0.6081 0.2806 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2791(4) 0.5017(3) 0.03282(18) 0.0269(9) Uani 1 1 d . . . . .
H25 H 0.2039 0.4959 -0.0058 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4037(4) 0.5896(3) 0.04902(19) 0.0271(9) Uani 1 1 d . . . . .
C41 C -0.0521(4) 0.0190(3) 0.14853(19) 0.0267(9) Uani 1 1 d . . . . .
H41A H 0.0127 0.0850 0.1389 0.040 Uiso 1 1 calc R U . . .
H41B H -0.1279 0.0302 0.1689 0.040 Uiso 1 1 calc R U . . .
H41C H -0.0948 -0.0301 0.1037 0.040 Uiso 1 1 calc R U . . .
C29 C 0.0022(4) 0.3297(4) 0.0071(2) 0.0420(11) Uani 1 1 d . . . . .
H29A H -0.0189 0.3868 0.0290 0.063 Uiso 1 1 calc R U . . .
H29B H -0.0807 0.2647 0.0013 0.063 Uiso 1 1 calc R U . . .
H29C H 0.0235 0.3431 -0.0399 0.063 Uiso 1 1 calc R U . . .
C47 C 0.1392(5) 0.5994(4) 0.1714(2) 0.0402(11) Uani 1 1 d . . . . .
H47A H 0.0631 0.5430 0.1373 0.060 Uiso 1 1 calc R U . . .
H47B H 0.2289 0.6166 0.1548 0.060 Uiso 1 1 calc R U . . .
H47C H 0.1137 0.6604 0.1750 0.060 Uiso 1 1 calc R U . . .
C43 C 0.6486(4) 0.0021(4) 0.2687(2) 0.0438(12) Uani 1 1 d . . . . .
H43A H 0.6735 0.0015 0.2215 0.066 Uiso 1 1 calc R U . . .
H43B H 0.7186 -0.0130 0.3028 0.066 Uiso 1 1 calc R U . . .
H43C H 0.6494 0.0704 0.2852 0.066 Uiso 1 1 calc R U . . .
C28 C 0.1685(5) 0.2332(3) 0.0218(2) 0.0435(11) Uani 1 1 d . . . . .
H28A H 0.1953 0.2487 -0.0239 0.065 Uiso 1 1 calc R U . . .
H28B H 0.0848 0.1682 0.0134 0.065 Uiso 1 1 calc R U . . .
H28C H 0.2484 0.2264 0.0542 0.065 Uiso 1 1 calc R U . . .
C46 C 0.0186(5) 0.2099(3) 0.3464(3) 0.0496(12) Uani 1 1 d . . . . .
H46A H -0.0198 0.1869 0.2948 0.074 Uiso 1 1 calc R U . . .
H46B H -0.0573 0.1805 0.3724 0.074 Uiso 1 1 calc R U . . .
H46C H 0.0966 0.1865 0.3618 0.074 Uiso 1 1 calc R U . . .
C44 C 0.4986(6) -0.1893(4) 0.2494(3) 0.0520(13) Uani 1 1 d . . . . .
H44A H 0.4033 -0.2400 0.2492 0.078 Uiso 1 1 calc R U . . .
H44B H 0.5690 -0.1976 0.2873 0.078 Uiso 1 1 calc R U . . .
H44C H 0.5227 -0.2005 0.2029 0.078 Uiso 1 1 calc R U . . .
C45 C -0.0617(5) -0.1362(4) 0.4132(3) 0.0564(14) Uani 1 1 d . . . . .
H45A H -0.1430 -0.1954 0.3843 0.085 Uiso 1 1 calc R U . . .
H45B H -0.0621 -0.1382 0.4641 0.085 Uiso 1 1 calc R U . . .
H45C H 0.0275 -0.1395 0.4036 0.085 Uiso 1 1 calc R U . . .
O12 O 0.6782(3) -0.0647(2) 0.45537(14) 0.0349(7) Uani 1 1 d G . . . .
H12A H 0.7140 -0.0640 0.5000 0.052 Uiso 1 1 d G U . . .
H12B H 0.7463 -0.0478 0.4317 0.052 Uiso 1 1 d G U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O5 1.941(2) . ?
Cu1 N2 1.943(3) . ?
Cu1 N1 2.049(3) . ?
Cu1 N3 2.051(3) . ?
Cu1 O1 2.143(2) . ?
Cu2 O8 1.943(2) . ?
Cu2 O8 1.943(2) 2_656 ?
Cu2 N4 2.042(3) 2_766 ?
Cu2 N4 2.042(3) 1_445 ?
P2 O6 1.494(2) . ?
P2 O8 1.520(2) . ?
P2 O5 1.541(2) . ?
P2 O7 1.626(2) . ?
P1 O3 1.492(2) . ?
P1 O1 1.498(2) . ?
P1 O2 1.573(3) . ?
P1 O4 1.615(2) . ?
Cl2 C36 1.747(3) . ?
Cl1 C24 1.748(4) . ?
O7 C33 1.394(4) . ?
O4 C21 1.385(4) . ?
O2 H2 0.8400 . ?
N2 C6 1.343(4) . ?
N2 C10 1.345(4) . ?
N3 C15 1.343(4) . ?
N3 C11 1.355(4) . ?
N4 C18 1.339(4) . ?
N4 C19 1.346(4) . ?
N4 Cu2 2.042(3) 1_665 ?
O11 C47 1.414(5) . ?
O11 H11 0.8400 . ?
O10 C46 1.417(5) . ?
O10 H10 0.8400 . ?
N1 C1 1.343(4) . ?
N1 C5 1.367(4) . ?
C6 C7 1.385(4) . ?
C6 C5 1.478(4) . ?
C5 C4 1.379(4) . ?
C11 C12 1.383(4) . ?
C11 C10 1.489(4) . ?
O9 C45 1.416(5) . ?
O9 H9A 0.8400 . ?
C38 C37 1.382(5) . ?
C38 C33 1.411(4) . ?
C38 C39 1.526(4) . ?
C4 C3 1.385(5) . ?
C4 H4 0.9500 . ?
C35 C36 1.381(5) . ?
C35 C34 1.395(5) . ?
C35 H35 0.9500 . ?
C33 C34 1.397(4) . ?
C22 C23 1.396(5) . ?
C22 C21 1.404(5) . ?
C22 C30 1.513(5) . ?
C16 C17 1.397(5) . ?
C16 C20 1.404(4) . ?
C16 C8 1.488(4) . ?
C39 C41 1.530(5) . ?
C39 C40 1.538(5) . ?
C39 H39 1.0000 . ?
C7 C8 1.404(4) . ?
C7 H7 0.9500 . ?
C1 C2 1.391(5) . ?
C1 H1 0.9500 . ?
C9 C10 1.397(4) . ?
C9 C8 1.406(4) . ?
C9 H9 0.9500 . ?
C34 C42 1.523(5) . ?
C12 C13 1.391(5) . ?
C12 H12 0.9500 . ?
C15 C14 1.388(5) . ?
C15 H15 0.9500 . ?
C19 C20 1.372(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C37 C36 1.388(5) . ?
C37 H37 0.9500 . ?
C42 C44 1.524(5) . ?
C42 C43 1.529(5) . ?
C42 H42 1.0000 . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C18 C17 1.382(5) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C21 C26 1.409(5) . ?
C30 C32 1.528(5) . ?
C30 C31 1.536(5) . ?
C30 H30 1.0000 . ?
C14 H14 0.9500 . ?
C3 C2 1.371(5) . ?
C3 H3 0.9500 . ?
C23 C24 1.379(5) . ?
C23 H23 0.9500 . ?
C2 H2A 0.9500 . ?
C26 C25 1.383(5) . ?
C26 C27 1.528(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C27 C28 1.534(6) . ?
C27 C29 1.543(5) . ?
C27 H27 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C25 C24 1.385(5) . ?
C25 H25 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O12 H12A 0.8699 . ?
O12 H12B 0.8695 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cu1 N2 166.76(10) . . ?
O5 Cu1 N1 103.45(11) . . ?
N2 Cu1 N1 79.86(11) . . ?
O5 Cu1 N3 96.10(10) . . ?
N2 Cu1 N3 79.04(11) . . ?
N1 Cu1 N3 158.36(10) . . ?
O5 Cu1 O1 97.63(9) . . ?
N2 Cu1 O1 94.98(10) . . ?
N1 Cu1 O1 93.04(10) . . ?
N3 Cu1 O1 93.49(10) . . ?
O8 Cu2 O8 180.00(13) . 2_656 ?
O8 Cu2 N4 86.30(11) . 2_766 ?
O8 Cu2 N4 93.70(11) 2_656 2_766 ?
O8 Cu2 N4 93.70(11) . 1_445 ?
O8 Cu2 N4 86.30(11) 2_656 1_445 ?
N4 Cu2 N4 180.00(13) 2_766 1_445 ?
O6 P2 O8 114.42(13) . . ?
O6 P2 O5 113.50(14) . . ?
O8 P2 O5 110.24(13) . . ?
O6 P2 O7 106.20(12) . . ?
O8 P2 O7 106.64(13) . . ?
O5 P2 O7 105.07(12) . . ?
O3 P1 O1 116.81(13) . . ?
O3 P1 O2 109.93(14) . . ?
O1 P1 O2 110.26(14) . . ?
O3 P1 O4 110.65(13) . . ?
O1 P1 O4 108.63(13) . . ?
O2 P1 O4 99.12(13) . . ?
P2 O5 Cu1 132.28(13) . . ?
P1 O1 Cu1 127.54(14) . . ?
P2 O8 Cu2 137.30(14) . . ?
C33 O7 P2 125.2(2) . . ?
C21 O4 P1 125.3(2) . . ?
P1 O2 H2 109.5 . . ?
C6 N2 C10 121.7(3) . . ?
C6 N2 Cu1 118.2(2) . . ?
C10 N2 Cu1 119.7(2) . . ?
C15 N3 C11 119.0(3) . . ?
C15 N3 Cu1 125.8(2) . . ?
C11 N3 Cu1 115.2(2) . . ?
C18 N4 C19 117.0(3) . . ?
C18 N4 Cu2 123.4(2) . 1_665 ?
C19 N4 Cu2 119.5(2) . 1_665 ?
C47 O11 H11 109.5 . . ?
C46 O10 H10 109.5 . . ?
C1 N1 C5 118.0(3) . . ?
C1 N1 Cu1 128.1(2) . . ?
C5 N1 Cu1 113.6(2) . . ?
N2 C6 C7 120.5(3) . . ?
N2 C6 C5 113.5(3) . . ?
C7 C6 C5 126.1(3) . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 C6 113.7(3) . . ?
C4 C5 C6 123.8(3) . . ?
N3 C11 C12 122.2(3) . . ?
N3 C11 C10 113.3(3) . . ?
C12 C11 C10 124.5(3) . . ?
C45 O9 H9A 109.5 . . ?
C37 C38 C33 117.4(3) . . ?
C37 C38 C39 122.5(3) . . ?
C33 C38 C39 120.1(3) . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
O7 C33 C34 120.1(3) . . ?
O7 C33 C38 116.9(3) . . ?
C34 C33 C38 122.9(3) . . ?
C23 C22 C21 117.7(3) . . ?
C23 C22 C30 120.1(3) . . ?
C21 C22 C30 122.2(3) . . ?
C17 C16 C20 116.7(3) . . ?
C17 C16 C8 122.0(3) . . ?
C20 C16 C8 121.3(3) . . ?
C38 C39 C41 113.0(3) . . ?
C38 C39 C40 108.9(3) . . ?
C41 C39 C40 110.1(3) . . ?
C38 C39 H39 108.2 . . ?
C41 C39 H39 108.2 . . ?
C40 C39 H39 108.2 . . ?
C6 C7 C8 119.7(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C10 C9 C8 119.0(3) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C35 C34 C33 117.8(3) . . ?
C35 C34 C42 119.9(3) . . ?
C33 C34 C42 122.3(3) . . ?
C11 C12 C13 118.6(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
N2 C10 C9 120.6(3) . . ?
N2 C10 C11 112.5(3) . . ?
C9 C10 C11 126.8(3) . . ?
N3 C15 C14 121.7(3) . . ?
N3 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C7 C8 C9 118.5(3) . . ?
C7 C8 C16 120.3(3) . . ?
C9 C8 C16 121.1(3) . . ?
N4 C19 C20 123.1(3) . . ?
N4 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C16 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C16 C20 H20 120.0 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C34 C42 C44 112.7(3) . . ?
C34 C42 C43 112.1(3) . . ?
C44 C42 C43 111.6(3) . . ?
C34 C42 H42 106.7 . . ?
C44 C42 H42 106.7 . . ?
C43 C42 H42 106.7 . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
N4 C18 C17 123.8(3) . . ?
N4 C18 H18 118.1 . . ?
C17 C18 H18 118.1 . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
O4 C21 C22 119.3(3) . . ?
O4 C21 C26 118.4(3) . . ?
C22 C21 C26 122.1(3) . . ?
C22 C30 C32 111.4(3) . . ?
C22 C30 C31 111.4(3) . . ?
C32 C30 C31 110.2(3) . . ?
C22 C30 H30 107.9 . . ?
C32 C30 H30 107.9 . . ?
C31 C30 H30 107.9 . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C35 C36 C37 121.8(3) . . ?
C35 C36 Cl2 119.8(3) . . ?
C37 C36 Cl2 118.4(3) . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C25 C26 C21 118.2(3) . . ?
C25 C26 C27 122.4(3) . . ?
C21 C26 C27 119.3(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C26 C27 C28 110.2(3) . . ?
C26 C27 C29 113.4(3) . . ?
C28 C27 C29 110.3(3) . . ?
C26 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C23 C24 C25 121.8(4) . . ?
C23 C24 Cl1 119.1(3) . . ?
C25 C24 Cl1 119.1(3) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O11 C47 H47A 109.5 . . ?
O11 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O11 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O10 C46 H46A 109.5 . . ?
O10 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O10 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O9 C45 H45A 109.5 . . ?
O9 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O9 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H12A O12 H12B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 P2 O5 Cu1 95.13(19) . . . . ?
O8 P2 O5 Cu1 -34.7(2) . . . . ?
O7 P2 O5 Cu1 -149.27(16) . . . . ?
O3 P1 O1 Cu1 145.28(15) . . . . ?
O2 P1 O1 Cu1 18.9(2) . . . . ?
O4 P1 O1 Cu1 -88.76(18) . . . . ?
O6 P2 O8 Cu2 13.5(3) . . . . ?
O5 P2 O8 Cu2 142.83(19) . . . . ?
O7 P2 O8 Cu2 -103.6(2) . . . . ?
O6 P2 O7 C33 135.8(2) . . . . ?
O8 P2 O7 C33 -101.8(2) . . . . ?
O5 P2 O7 C33 15.3(3) . . . . ?
O3 P1 O4 C21 28.9(3) . . . . ?
O1 P1 O4 C21 -100.6(3) . . . . ?
O2 P1 O4 C21 144.3(3) . . . . ?
C10 N2 C6 C7 1.8(5) . . . . ?
Cu1 N2 C6 C7 -170.7(2) . . . . ?
C10 N2 C6 C5 -177.8(3) . . . . ?
Cu1 N2 C6 C5 9.7(4) . . . . ?
C1 N1 C5 C4 -0.2(5) . . . . ?
Cu1 N1 C5 C4 174.6(3) . . . . ?
C1 N1 C5 C6 179.8(3) . . . . ?
Cu1 N1 C5 C6 -5.4(3) . . . . ?
N2 C6 C5 N1 -2.3(4) . . . . ?
C7 C6 C5 N1 178.1(3) . . . . ?
N2 C6 C5 C4 177.6(3) . . . . ?
C7 C6 C5 C4 -1.9(5) . . . . ?
C15 N3 C11 C12 -3.7(5) . . . . ?
Cu1 N3 C11 C12 177.9(3) . . . . ?
C15 N3 C11 C10 174.2(3) . . . . ?
Cu1 N3 C11 C10 -4.2(3) . . . . ?
N1 C5 C4 C3 0.2(5) . . . . ?
C6 C5 C4 C3 -179.8(3) . . . . ?
P2 O7 C33 C34 87.0(4) . . . . ?
P2 O7 C33 C38 -96.9(3) . . . . ?
C37 C38 C33 O7 -179.7(3) . . . . ?
C39 C38 C33 O7 -3.1(4) . . . . ?
C37 C38 C33 C34 -3.7(5) . . . . ?
C39 C38 C33 C34 172.9(3) . . . . ?
C37 C38 C39 C41 -20.1(5) . . . . ?
C33 C38 C39 C41 163.5(3) . . . . ?
C37 C38 C39 C40 102.6(4) . . . . ?
C33 C38 C39 C40 -73.8(4) . . . . ?
N2 C6 C7 C8 -1.7(5) . . . . ?
C5 C6 C7 C8 177.8(3) . . . . ?
C5 N1 C1 C2 -0.3(5) . . . . ?
Cu1 N1 C1 C2 -174.3(3) . . . . ?
C36 C35 C34 C33 1.6(5) . . . . ?
C36 C35 C34 C42 -178.9(3) . . . . ?
O7 C33 C34 C35 177.5(3) . . . . ?
C38 C33 C34 C35 1.6(5) . . . . ?
O7 C33 C34 C42 -2.1(5) . . . . ?
C38 C33 C34 C42 -177.9(3) . . . . ?
N3 C11 C12 C13 2.4(5) . . . . ?
C10 C11 C12 C13 -175.3(3) . . . . ?
C6 N2 C10 C9 -0.7(5) . . . . ?
Cu1 N2 C10 C9 171.7(2) . . . . ?
C6 N2 C10 C11 -177.4(3) . . . . ?
Cu1 N2 C10 C11 -5.0(4) . . . . ?
C8 C9 C10 N2 -0.5(5) . . . . ?
C8 C9 C10 C11 175.7(3) . . . . ?
N3 C11 C10 N2 5.8(4) . . . . ?
C12 C11 C10 N2 -176.3(3) . . . . ?
N3 C11 C10 C9 -170.6(3) . . . . ?
C12 C11 C10 C9 7.2(5) . . . . ?
C11 N3 C15 C14 2.0(5) . . . . ?
Cu1 N3 C15 C14 -179.7(3) . . . . ?
C6 C7 C8 C9 0.5(5) . . . . ?
C6 C7 C8 C16 178.8(3) . . . . ?
C10 C9 C8 C7 0.6(5) . . . . ?
C10 C9 C8 C16 -177.7(3) . . . . ?
C17 C16 C8 C7 -167.6(3) . . . . ?
C20 C16 C8 C7 11.3(5) . . . . ?
C17 C16 C8 C9 10.6(5) . . . . ?
C20 C16 C8 C9 -170.4(3) . . . . ?
C18 N4 C19 C20 -2.1(5) . . . . ?
Cu2 N4 C19 C20 176.1(3) 1_665 . . . ?
N4 C19 C20 C16 0.2(5) . . . . ?
C17 C16 C20 C19 1.8(5) . . . . ?
C8 C16 C20 C19 -177.3(3) . . . . ?
C33 C38 C37 C36 2.6(5) . . . . ?
C39 C38 C37 C36 -173.9(3) . . . . ?
C35 C34 C42 C44 -65.2(5) . . . . ?
C33 C34 C42 C44 114.4(4) . . . . ?
C35 C34 C42 C43 61.7(4) . . . . ?
C33 C34 C42 C43 -118.8(4) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C19 N4 C18 C17 2.0(5) . . . . ?
Cu2 N4 C18 C17 -176.1(3) 1_665 . . . ?
N4 C18 C17 C16 0.0(5) . . . . ?
C20 C16 C17 C18 -1.9(5) . . . . ?
C8 C16 C17 C18 177.1(3) . . . . ?
P1 O4 C21 C22 91.7(3) . . . . ?
P1 O4 C21 C26 -93.3(3) . . . . ?
C23 C22 C21 O4 178.2(3) . . . . ?
C30 C22 C21 O4 -1.0(5) . . . . ?
C23 C22 C21 C26 3.4(5) . . . . ?
C30 C22 C21 C26 -175.8(3) . . . . ?
C23 C22 C30 C32 67.4(4) . . . . ?
C21 C22 C30 C32 -113.5(4) . . . . ?
C23 C22 C30 C31 -56.2(4) . . . . ?
C21 C22 C30 C31 123.0(3) . . . . ?
C12 C13 C14 C15 -2.1(5) . . . . ?
N3 C15 C14 C13 0.8(5) . . . . ?
C5 C4 C3 C2 0.2(5) . . . . ?
C34 C35 C36 C37 -2.6(6) . . . . ?
C34 C35 C36 Cl2 177.9(3) . . . . ?
C38 C37 C36 C35 0.5(6) . . . . ?
C38 C37 C36 Cl2 179.9(3) . . . . ?
C21 C22 C23 C24 -1.3(5) . . . . ?
C30 C22 C23 C24 177.9(3) . . . . ?
C4 C3 C2 C1 -0.6(6) . . . . ?
N1 C1 C2 C3 0.7(6) . . . . ?
O4 C21 C26 C25 -177.6(3) . . . . ?
C22 C21 C26 C25 -2.7(5) . . . . ?
O4 C21 C26 C27 -0.2(5) . . . . ?
C22 C21 C26 C27 174.7(3) . . . . ?
C25 C26 C27 C28 106.0(4) . . . . ?
C21 C26 C27 C28 -71.3(4) . . . . ?
C25 C26 C27 C29 -18.2(5) . . . . ?
C21 C26 C27 C29 164.6(3) . . . . ?
C21 C26 C25 C24 0.0(5) . . . . ?
C27 C26 C25 C24 -177.3(3) . . . . ?
C22 C23 C24 C25 -1.3(5) . . . . ?
C22 C23 C24 Cl1 178.6(3) . . . . ?
C26 C25 C24 C23 2.0(6) . . . . ?
C26 C25 C24 Cl1 -178.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O5 0.84 1.83 2.667(3) 174.0 .
O11 H11 O3 0.84 1.85 2.680(4) 168.9 .
O10 H10 O3 0.84 2.07 2.900(4) 172.3 .
O9 H9A O6 0.84 1.94 2.735(4) 156.4 .
C4 H4 O10 0.95 2.43 3.379(4) 172.6 2_666
C7 H7 O10 0.95 2.63 3.562(4) 166.2 2_666
C1 H1 O6 0.95 2.41 3.314(4) 159.7 .
C9 H9 O11 0.95 2.39 3.335(4) 171.1 1_655
C12 H12 O3 0.95 2.64 3.434(4) 141.9 1_655
C20 H20 O10 0.95 2.63 3.568(4) 169.2 2_666
C17 H17 O11 0.95 2.29 3.228(4) 169.8 1_655
C14 H14 Cl2 0.95 2.90 3.613(3) 132.2 2_655
C46 H46C O6 0.98 2.63 3.547(6) 156.3 .
O12 H12A O6 0.87 1.89 2.756(3) 175.9 2_656
O12 H12B O9 0.87 2.07 2.907(4) 160.2 1_655

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.101

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1565175'
_audit_update_record             
;
2017-07-27 deposited with the CCDC.
2017-09-14 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            'C94 H120 Cu3 I4 N8 O24 P4'
_chemical_formula_weight         2568.07

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'
I I -0.4742 1.8119 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.331(4)
_cell_length_b                   13.970(6)
_cell_length_c                   19.644(8)
_cell_angle_alpha                95.549(3)
_cell_angle_beta                 99.530(6)
_cell_angle_gamma                111.171(8)
_cell_volume                     2569.2(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5650
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      31.40

_exptl_crystal_description       needles
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             1291
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.954
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       Ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18037
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.068
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             8863
_reflns_number_gt                8447
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrystalClear-SM Expert 2.0 r4'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0914P)²+44.5591P] 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_number_reflns         8863
_refine_ls_number_parameters     628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2189
_refine_ls_wR_factor_gt          0.2174
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
I1 I 0.93555(8) 0.71023(5) 0.00208(4) 0.0398(2) Uani 1 1 d . . . . .
I2 I 0.79291(8) -0.03198(6) -0.00592(4) 0.0426(2) Uani 1 1 d . . . . .
Cu1 Cu 1.03550(9) 0.27991(7) 0.35332(4) 0.0117(2) Uani 1 1 d . . . . .
Cu2 Cu 1.0000 0.0000 0.5000 0.0143(3) Uani 1 2 d S . P . .
P1 P 0.8041(2) 0.33553(15) 0.24418(10) 0.0147(4) Uani 1 1 d . . . . .
P2 P 0.8271(2) 0.05233(14) 0.36601(10) 0.0114(4) Uani 1 1 d . . . . .
O1 O 0.8581(6) 0.3447(4) 0.1715(3) 0.0156(11) Uani 1 1 d . . . . .
O2 O 0.9300(6) 0.3714(4) 0.3051(3) 0.0153(11) Uani 1 1 d . . . . .
O3 O 0.6995(6) 0.3866(5) 0.2472(3) 0.0244(13) Uani 1 1 d . . . . .
O4 O 0.7249(6) 0.2131(4) 0.2339(3) 0.0210(12) Uani 1 1 d . . . . .
O5 O 0.7543(6) -0.0503(4) 0.3056(3) 0.0165(11) Uani 1 1 d . . . . .
O6 O 0.8763(6) 0.1457(4) 0.3271(3) 0.0148(11) Uani 1 1 d . . . . .
O7 O 0.7133(6) 0.0528(4) 0.4052(3) 0.0179(11) Uani 1 1 d . . . . .
O8 O 0.9539(6) 0.0405(4) 0.4101(3) 0.0159(11) Uani 1 1 d . . . . .
N1 N 1.0235(7) 0.3317(5) 0.4527(3) 0.0161(13) Uani 1 1 d . . . . .
N2 N 1.2221(7) 0.3934(5) 0.3839(3) 0.0138(13) Uani 1 1 d . . . . .
N3 N 1.1262(7) 0.2637(5) 0.2702(3) 0.0142(13) Uani 1 1 d . . . . .
N4 N 0.8369(7) -0.1423(5) 0.4745(3) 0.0150(13) Uani 1 1 d . . . . .
C1 C 0.9196(9) 0.2934(6) 0.4861(4) 0.0184(16) Uani 1 1 d . . . . .
H1 H 0.8412 0.2312 0.4640 0.022 Uiso 1 1 calc R U . . .
C1AA C 0.4313(10) -0.1429(7) 0.2229(6) 0.033(2) Uani 1 1 d . . . . .
H1AA H 0.3473 -0.1408 0.2391 0.039 Uiso 1 1 calc R U . . .
H1AB H 0.4011 -0.1903 0.1781 0.039 Uiso 1 1 calc R U . . .
H1AC H 0.4859 -0.1675 0.2576 0.039 Uiso 1 1 calc R U . . .
C2 C 0.9199(10) 0.3402(7) 0.5519(4) 0.0237(18) Uani 1 1 d . . . . .
H2 H 0.8438 0.3097 0.5743 0.028 Uiso 1 1 calc R U . . .
C3 C 1.0309(9) 0.4305(7) 0.5839(4) 0.0225(18) Uani 1 1 d . . . . .
H3 H 1.0318 0.4646 0.6284 0.027 Uiso 1 1 calc R U . . .
C4 C 1.1441(8) 0.4722(6) 0.5502(4) 0.0168(16) Uani 1 1 d . . . . .
H4 H 1.2241 0.5338 0.5718 0.020 Uiso 1 1 calc R U . . .
C5 C 1.1352(8) 0.4211(6) 0.4848(4) 0.0133(15) Uani 1 1 d . . . . .
C6 C 1.2477(8) 0.4576(6) 0.4443(4) 0.0132(15) Uani 1 1 d . . . . .
C7 C 1.3698(8) 0.5484(6) 0.4633(4) 0.0141(15) Uani 1 1 d . . . . .
H7 H 1.3856 0.5954 0.5050 0.017 Uiso 1 1 calc R U . . .
C8 C 1.4691(8) 0.5700(6) 0.4207(4) 0.0133(15) Uani 1 1 d . . . . .
C9 C 1.4407(8) 0.4999(6) 0.3587(4) 0.0143(15) Uani 1 1 d . . . . .
H9 H 1.5066 0.5121 0.3289 0.017 Uiso 1 1 calc R U . . .
C10 C 1.3140(8) 0.4120(6) 0.3417(4) 0.0128(15) Uani 1 1 d . . . . .
C11 C 1.2609(8) 0.3317(6) 0.2770(4) 0.0153(15) Uani 1 1 d . . . . .
C12 C 1.3397(8) 0.3298(6) 0.2259(4) 0.0179(16) Uani 1 1 d . . . . .
H12 H 1.4351 0.3777 0.2324 0.021 Uiso 1 1 calc R U . . .
C13 C 1.2739(9) 0.2552(7) 0.1649(4) 0.0218(18) Uani 1 1 d . . . . .
H13 H 1.3248 0.2500 0.1295 0.026 Uiso 1 1 calc R U . . .
C14 C 1.1334(10) 0.1891(6) 0.1571(4) 0.0223(18) Uani 1 1 d . . . . .
H14 H 1.0854 0.1405 0.1150 0.027 Uiso 1 1 calc R U . . .
C15 C 1.0626(8) 0.1938(6) 0.2105(4) 0.0166(16) Uani 1 1 d . . . . .
H15 H 0.9670 0.1467 0.2050 0.020 Uiso 1 1 calc R U . . .
C47 C 1.5995(8) 0.6679(6) 0.4391(4) 0.0138(15) Uani 1 1 d . . . . .
C17 C 1.6402(8) 0.7296(6) 0.5061(4) 0.0165(16) Uani 1 1 d . . . . .
H17 H 1.5879 0.7075 0.5410 0.020 Uiso 1 1 calc R U . . .
C18 C 1.6852(9) 0.7033(6) 0.3920(4) 0.0176(16) Uani 1 1 d . . . . .
H18 H 1.6639 0.6635 0.3467 0.021 Uiso 1 1 calc R U . . .
C19 C 0.7569(8) -0.1775(6) 0.5203(4) 0.0169(16) Uani 1 1 d . . . . .
H19 H 0.7816 -0.1362 0.5654 0.020 Uiso 1 1 calc R U . . .
C20 C 0.8023(9) -0.2026(6) 0.4115(4) 0.0177(16) Uani 1 1 d . . . . .
H20 H 0.8603 -0.1801 0.3787 0.021 Uiso 1 1 calc R U . . .
C21 C 0.7659(8) -0.0507(5) 0.2348(4) 0.0131(15) Uani 1 1 d . . . . .
C22 C 0.8778(8) -0.0685(6) 0.2134(4) 0.0177(16) Uani 1 1 d . . . . .
C23 C 0.8818(9) -0.0683(6) 0.1423(4) 0.0222(18) Uani 1 1 d . . . . .
H23 H 0.9543 -0.0829 0.1249 0.027 Uiso 1 1 calc R U . . .
C24 C 0.7820(10) -0.0471(7) 0.0975(4) 0.0227(18) Uani 1 1 d . . . . .
C25 C 0.6656(9) -0.0341(6) 0.1197(4) 0.0206(17) Uani 1 1 d . . . . .
H25 H 0.5953 -0.0230 0.0873 0.025 Uiso 1 1 calc R U . . .
C26 C 0.6541(8) -0.0376(6) 0.1885(4) 0.0168(16) Uani 1 1 d . . . . .
C27 C 0.5239(9) -0.0337(6) 0.2136(4) 0.0211(17) Uani 1 1 d . . . . .
H27 H 0.5573 0.0125 0.2604 0.025 Uiso 1 1 calc R U . . .
C28 C 0.4374(10) 0.0106(8) 0.1642(5) 0.029(2) Uani 1 1 d . . . . .
H28A H 0.3553 0.0114 0.1827 0.035 Uiso 1 1 calc R U . . .
H28B H 0.4973 0.0818 0.1605 0.035 Uiso 1 1 calc R U . . .
H28C H 0.4044 -0.0330 0.1177 0.035 Uiso 1 1 calc R U . . .
C29 C 0.9905(9) -0.0879(7) 0.2649(5) 0.0234(18) Uani 1 1 d . . . . .
H29 H 0.9665 -0.0821 0.3120 0.028 Uiso 1 1 calc R U . . .
C30 C 0.9887(19) -0.1968(11) 0.2473(8) 0.077(5) Uani 1 1 d . . . . .
H30A H 1.0623 -0.2055 0.2815 0.092 Uiso 1 1 calc R U . . .
H30B H 0.8954 -0.2484 0.2486 0.092 Uiso 1 1 calc R U . . .
H30C H 1.0073 -0.2066 0.2003 0.092 Uiso 1 1 calc R U . . .
C31 C 1.1393(11) -0.0035(12) 0.2710(7) 0.061(4) Uani 1 1 d . . . . .
H31A H 1.1365 0.0655 0.2824 0.073 Uiso 1 1 calc R U . . .
H31B H 1.2073 -0.0131 0.3082 0.073 Uiso 1 1 calc R U . . .
H31C H 1.1689 -0.0091 0.2264 0.073 Uiso 1 1 calc R U . . .
C32 C 0.8746(9) 0.4278(6) 0.1344(4) 0.0152(15) Uani 1 1 d . . . . .
C33 C 1.0042(9) 0.5122(6) 0.1496(4) 0.0173(16) Uani 1 1 d . . . . .
C34 C 1.0208(9) 0.5930(6) 0.1101(4) 0.0205(17) Uani 1 1 d . . . . .
H34 H 1.1075 0.6524 0.1197 0.025 Uiso 1 1 calc R U . . .
C35 C 0.9095(10) 0.5847(7) 0.0572(5) 0.0240(18) Uani 1 1 d . . . . .
C36 C 0.7840(9) 0.4988(7) 0.0397(4) 0.0209(17) Uani 1 1 d . . . . .
H36 H 0.7118 0.4943 0.0012 0.025 Uiso 1 1 calc R U . . .
C37 C 0.7631(8) 0.4178(6) 0.0787(4) 0.0158(16) Uani 1 1 d . . . . .
C38 C 0.6280(9) 0.3192(7) 0.0611(4) 0.0225(18) Uani 1 1 d . . . . .
H38 H 0.5993 0.3017 0.1060 0.027 Uiso 1 1 calc R U . . .
C39 C 0.6552(11) 0.2271(8) 0.0259(6) 0.036(2) Uani 1 1 d . . . . .
H39A H 0.5672 0.1646 0.0150 0.043 Uiso 1 1 calc R U . . .
H39B H 0.6868 0.2435 -0.0175 0.043 Uiso 1 1 calc R U . . .
H39C H 0.7289 0.2146 0.0577 0.043 Uiso 1 1 calc R U . . .
C40 C 0.5024(10) 0.3332(8) 0.0133(6) 0.038(2) Uani 1 1 d . . . . .
H40A H 0.4183 0.2680 0.0035 0.046 Uiso 1 1 calc R U . . .
H40B H 0.4811 0.3889 0.0372 0.046 Uiso 1 1 calc R U . . .
H40C H 0.5286 0.3516 -0.0308 0.046 Uiso 1 1 calc R U . . .
C41 C 1.1303(8) 0.5204(6) 0.2068(4) 0.0183(16) Uani 1 1 d . . . . .
H41 H 1.1052 0.4530 0.2249 0.022 Uiso 1 1 calc R U . . .
C42 C 1.1588(10) 0.6071(7) 0.2676(4) 0.0265(19) Uani 1 1 d . . . . .
H42A H 1.2395 0.6112 0.3035 0.032 Uiso 1 1 calc R U . . .
H42B H 1.1808 0.6737 0.2506 0.032 Uiso 1 1 calc R U . . .
H42C H 1.0743 0.5922 0.2877 0.032 Uiso 1 1 calc R U . . .
C43 C 1.2648(9) 0.5385(7) 0.1768(5) 0.0259(19) Uani 1 1 d . . . . .
H43A H 1.2445 0.4821 0.1378 0.031 Uiso 1 1 calc R U . . .
H43B H 1.2929 0.6053 0.1599 0.031 Uiso 1 1 calc R U . . .
H43C H 1.3422 0.5394 0.2135 0.031 Uiso 1 1 calc R U . . .
O10 O 0.6465(8) 0.5610(5) 0.2422(3) 0.0305(15) Uani 1 1 d . . . . .
H10 H 0.6829 0.5161 0.2410 0.046 Uiso 1 1 calc R U . . .
C44 C 0.6293(12) 0.5919(9) 0.1746(5) 0.039(2) Uani 1 1 d . . . . .
H44A H 0.5481 0.5370 0.1422 0.058 Uiso 1 1 calc R U . . .
H44B H 0.7157 0.6030 0.1566 0.058 Uiso 1 1 calc R U . . .
H44C H 0.6124 0.6566 0.1789 0.058 Uiso 1 1 calc R U . . .
O9 O 0.4280(7) -0.0441(5) 0.3976(4) 0.0343(16) Uani 1 1 d . . . . .
H9A H 0.5061 -0.0047 0.3904 0.051 Uiso 1 1 calc R U . . .
C46 C 0.4395(12) -0.1366(9) 0.4165(8) 0.052(3) Uani 1 1 d . . . . .
H46A H 0.3676 -0.1970 0.3838 0.078 Uiso 1 1 calc R U . . .
H46B H 0.4244 -0.1417 0.4642 0.078 Uiso 1 1 calc R U . . .
H46C H 0.5345 -0.1349 0.4145 0.078 Uiso 1 1 calc R U . . .
O11 O 0.5713(7) 0.3180(5) 0.3629(3) 0.0262(13) Uani 1 1 d . . . . .
H11 H 0.6086 0.3408 0.3298 0.039 Uiso 1 1 calc R U . . .
C45 C 0.5174(13) 0.2055(8) 0.3501(6) 0.041(3) Uani 1 1 d . . . . .
H45A H 0.4596 0.1790 0.3024 0.062 Uiso 1 1 calc R U . . .
H45B H 0.4590 0.1784 0.3837 0.062 Uiso 1 1 calc R U . . .
H45C H 0.5973 0.1826 0.3555 0.062 Uiso 1 1 calc R U . . .
O12 O 0.8230(7) 0.0662(5) 0.5452(3) 0.0284(14) Uani 1 1 d G . . . .
H12A H 0.7688 0.0563 0.5755 0.043 Uiso 1 1 d G U . . .
H12B H 0.7705 0.0479 0.5030 0.043 Uiso 1 1 d G 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
I1 C35 2.107(8) . ?
I2 C24 2.080(9) . ?
Cu1 O6 1.947(5) . ?
Cu1 N2 1.954(6) . ?
Cu1 N3 2.046(7) . ?
Cu1 N1 2.055(7) . ?
Cu1 O2 2.149(5) . ?
Cu2 O8 1.943(5) 2_756 ?
Cu2 O8 1.943(5) . ?
Cu2 N4 2.037(6) 2_756 ?
Cu2 N4 2.037(6) . ?
P1 O3 1.500(6) . ?
P1 O2 1.508(6) . ?
P1 O4 1.583(6) . ?
P1 O1 1.616(6) . ?
P2 O7 1.509(6) . ?
P2 O8 1.518(5) . ?
P2 O6 1.544(5) . ?
P2 O5 1.621(5) . ?
O1 C32 1.405(9) . ?
O5 C21 1.416(9) . ?
N1 C1 1.324(11) . ?
N1 C5 1.361(10) . ?
N2 C10 1.334(10) . ?
N2 C6 1.341(10) . ?
N3 C11 1.347(10) . ?
N3 C15 1.349(10) . ?
N4 C19 1.332(11) . ?
N4 C20 1.343(10) . ?
C1 C2 1.389(11) . ?
C1 H1 0.9500 . ?
C1AA C27 1.528(12) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C2 C3 1.366(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.485(10) . ?
C6 C7 1.392(11) . ?
C7 C8 1.397(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(11) . ?
C8 C47 1.493(10) . ?
C9 C10 1.395(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.491(10) . ?
C11 C12 1.397(11) . ?
C12 C13 1.401(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(12) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C47 C18 1.389(11) . ?
C47 C17 1.409(10) . ?
C17 C19 1.380(11) 1_665 ?
C17 H17 0.9500 . ?
C18 C20 1.392(11) 1_665 ?
C18 H18 0.9500 . ?
C19 C17 1.380(11) 1_445 ?
C19 H19 0.9500 . ?
C20 C18 1.392(11) 1_445 ?
C20 H20 0.9500 . ?
C21 C22 1.386(11) . ?
C21 C26 1.425(11) . ?
C22 C23 1.403(12) . ?
C22 C29 1.531(11) . ?
C23 C24 1.377(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.408(12) . ?
C25 C26 1.382(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.523(12) . ?
C27 C28 1.534(12) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.520(14) . ?
C29 C31 1.539(14) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.390(12) . ?
C32 C37 1.407(11) . ?
C33 C34 1.406(11) . ?
C33 C41 1.535(11) . ?
C34 C35 1.379(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(13) . ?
C36 C37 1.401(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.525(11) . ?
C38 C39 1.538(13) . ?
C38 C40 1.555(13) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.525(11) . ?
C41 C43 1.545(12) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O10 C44 1.439(12) . ?
O10 H10 0.8400 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O9 C46 1.418(13) . ?
O9 H9A 0.8400 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O11 C45 1.446(11) . ?
O11 H11 0.8400 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O12 H12A 0.8704 . ?
O12 H12B 0.8699 . ?

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 N2 166.0(3) . . ?
O6 Cu1 N3 96.5(2) . . ?
N2 Cu1 N3 78.8(3) . . ?
O6 Cu1 N1 103.0(2) . . ?
N2 Cu1 N1 80.0(3) . . ?
N3 Cu1 N1 158.2(3) . . ?
O6 Cu1 O2 97.6(2) . . ?
N2 Cu1 O2 95.9(2) . . ?
N3 Cu1 O2 93.3(2) . . ?
N1 Cu1 O2 93.8(2) . . ?
O8 Cu2 O8 180.00(14) 2_756 . ?
O8 Cu2 N4 94.0(2) 2_756 2_756 ?
O8 Cu2 N4 86.0(2) . 2_756 ?
O8 Cu2 N4 86.0(2) 2_756 . ?
O8 Cu2 N4 94.0(2) . . ?
N4 Cu2 N4 180.0(3) 2_756 . ?
O3 P1 O2 116.3(3) . . ?
O3 P1 O4 109.9(3) . . ?
O2 P1 O4 109.5(3) . . ?
O3 P1 O1 110.6(3) . . ?
O2 P1 O1 109.8(3) . . ?
O4 P1 O1 99.3(3) . . ?
O7 P2 O8 114.1(3) . . ?
O7 P2 O6 113.6(3) . . ?
O8 P2 O6 110.6(3) . . ?
O7 P2 O5 106.0(3) . . ?
O8 P2 O5 105.9(3) . . ?
O6 P2 O5 105.7(3) . . ?
C32 O1 P1 125.6(5) . . ?
P1 O2 Cu1 128.1(3) . . ?
C21 O5 P2 124.1(5) . . ?
P2 O6 Cu1 131.9(3) . . ?
P2 O8 Cu2 137.3(3) . . ?
C1 N1 C5 118.0(7) . . ?
C1 N1 Cu1 128.6(5) . . ?
C5 N1 Cu1 113.3(5) . . ?
C10 N2 C6 121.6(7) . . ?
C10 N2 Cu1 120.0(5) . . ?
C6 N2 Cu1 118.0(5) . . ?
C11 N3 C15 118.9(7) . . ?
C11 N3 Cu1 115.1(5) . . ?
C15 N3 Cu1 126.0(5) . . ?
C19 N4 C20 117.3(7) . . ?
C19 N4 Cu2 120.0(5) . . ?
C20 N4 Cu2 122.6(5) . . ?
N1 C1 C2 123.0(7) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C27 C1AA H1AA 109.5 . . ?
C27 C1AA H1AB 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
C27 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C3 C2 C1 119.2(8) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.0(7) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 118.0(7) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 122.7(7) . . ?
N1 C5 C6 114.4(6) . . ?
C4 C5 C6 122.9(7) . . ?
N2 C6 C7 120.3(7) . . ?
N2 C6 C5 113.3(7) . . ?
C7 C6 C5 126.3(7) . . ?
C6 C7 C8 119.5(7) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 118.6(7) . . ?
C7 C8 C47 120.6(7) . . ?
C9 C8 C47 120.7(7) . . ?
C10 C9 C8 118.8(7) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 121.0(7) . . ?
N2 C10 C11 111.9(7) . . ?
C9 C10 C11 127.1(7) . . ?
N3 C11 C12 122.5(7) . . ?
N3 C11 C10 113.9(7) . . ?
C12 C11 C10 123.6(7) . . ?
C11 C12 C13 118.1(7) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 118.7(7) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C15 C14 C13 120.1(7) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N3 C15 C14 121.6(7) . . ?
N3 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C18 C47 C17 116.8(7) . . ?
C18 C47 C8 122.5(7) . . ?
C17 C47 C8 120.7(7) . . ?
C19 C17 C47 119.3(7) 1_665 . ?
C19 C17 H17 120.3 1_665 . ?
C47 C17 H17 120.3 . . ?
C47 C18 C20 119.8(7) . 1_665 ?
C47 C18 H18 120.1 . . ?
C20 C18 H18 120.1 1_665 . ?
N4 C19 C17 123.8(7) . 1_445 ?
N4 C19 H19 118.1 . . ?
C17 C19 H19 118.1 1_445 . ?
N4 C20 C18 122.9(7) . 1_445 ?
N4 C20 H20 118.6 . . ?
C18 C20 H20 118.6 1_445 . ?
C22 C21 O5 119.9(7) . . ?
C22 C21 C26 123.8(7) . . ?
O5 C21 C26 116.1(7) . . ?
C21 C22 C23 116.6(7) . . ?
C21 C22 C29 121.4(7) . . ?
C23 C22 C29 122.0(8) . . ?
C24 C23 C22 120.9(8) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 121.3(8) . . ?
C23 C24 I2 122.7(7) . . ?
C25 C24 I2 116.0(6) . . ?
C26 C25 C24 119.8(8) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 117.2(8) . . ?
C25 C26 C27 121.8(7) . . ?
C21 C26 C27 120.9(7) . . ?
C26 C27 C1AA 109.1(7) . . ?
C26 C27 C28 112.8(7) . . ?
C1AA C27 C28 110.6(7) . . ?
C26 C27 H27 108.0 . . ?
C1AA C27 H27 108.0 . . ?
C28 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C22 112.4(8) . . ?
C30 C29 C31 111.7(11) . . ?
C22 C29 C31 111.2(7) . . ?
C30 C29 H29 107.1 . . ?
C22 C29 H29 107.1 . . ?
C31 C29 H29 107.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 O1 119.1(7) . . ?
C33 C32 C37 122.4(7) . . ?
O1 C32 C37 118.3(7) . . ?
C32 C33 C34 118.4(7) . . ?
C32 C33 C41 122.9(7) . . ?
C34 C33 C41 118.7(7) . . ?
C35 C34 C33 119.0(8) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C36 C35 C34 122.6(8) . . ?
C36 C35 I1 119.6(6) . . ?
C34 C35 I1 117.8(6) . . ?
C35 C36 C37 119.8(7) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C32 117.7(7) . . ?
C36 C37 C38 122.5(7) . . ?
C32 C37 C38 119.8(7) . . ?
C37 C38 C39 110.8(7) . . ?
C37 C38 C40 112.5(7) . . ?
C39 C38 C40 109.5(8) . . ?
C37 C38 H38 108.0 . . ?
C39 C38 H38 108.0 . . ?
C40 C38 H38 108.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C33 110.6(7) . . ?
C42 C41 C43 110.6(7) . . ?
C33 C41 C43 110.9(7) . . ?
C42 C41 H41 108.2 . . ?
C33 C41 H41 108.2 . . ?
C43 C41 H41 108.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 O10 H10 109.5 . . ?
O10 C44 H44A 109.5 . . ?
O10 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O10 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 O9 H9A 109.5 . . ?
O9 C46 H46A 109.5 . . ?
O9 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O9 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 O11 H11 109.5 . . ?
O11 C45 H45A 109.5 . . ?
O11 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O11 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H12A O12 H12B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O1 C32 32.5(7) . . . . ?
O2 P1 O1 C32 -97.2(6) . . . . ?
O4 P1 O1 C32 148.0(6) . . . . ?
O3 P1 O2 Cu1 143.6(4) . . . . ?
O4 P1 O2 Cu1 18.2(5) . . . . ?
O1 P1 O2 Cu1 -89.8(4) . . . . ?
O7 P2 O5 C21 133.5(6) . . . . ?
O8 P2 O5 C21 -105.0(6) . . . . ?
O6 P2 O5 C21 12.5(6) . . . . ?
O7 P2 O6 Cu1 95.6(5) . . . . ?
O8 P2 O6 Cu1 -34.3(5) . . . . ?
O5 P2 O6 Cu1 -148.6(4) . . . . ?
O7 P2 O8 Cu2 14.3(6) . . . . ?
O6 P2 O8 Cu2 144.0(4) . . . . ?
O5 P2 O8 Cu2 -101.9(5) . . . . ?
C5 N1 C1 C2 -0.1(12) . . . . ?
Cu1 N1 C1 C2 -175.4(6) . . . . ?
N1 C1 C2 C3 0.8(14) . . . . ?
C1 C2 C3 C4 -1.7(14) . . . . ?
C2 C3 C4 C5 1.9(13) . . . . ?
C1 N1 C5 C4 0.2(11) . . . . ?
Cu1 N1 C5 C4 176.3(6) . . . . ?
C1 N1 C5 C6 179.1(7) . . . . ?
Cu1 N1 C5 C6 -4.8(8) . . . . ?
C3 C4 C5 N1 -1.2(12) . . . . ?
C3 C4 C5 C6 -180.0(7) . . . . ?
C10 N2 C6 C7 2.4(11) . . . . ?
Cu1 N2 C6 C7 -170.3(6) . . . . ?
C10 N2 C6 C5 -177.8(7) . . . . ?
Cu1 N2 C6 C5 9.4(9) . . . . ?
N1 C5 C6 N2 -2.6(10) . . . . ?
C4 C5 C6 N2 176.3(7) . . . . ?
N1 C5 C6 C7 177.1(7) . . . . ?
C4 C5 C6 C7 -4.0(12) . . . . ?
N2 C6 C7 C8 -2.9(11) . . . . ?
C5 C6 C7 C8 177.4(7) . . . . ?
C6 C7 C8 C9 1.4(11) . . . . ?
C6 C7 C8 C47 178.7(7) . . . . ?
C7 C8 C9 C10 0.6(11) . . . . ?
C47 C8 C9 C10 -176.7(7) . . . . ?
C6 N2 C10 C9 -0.4(11) . . . . ?
Cu1 N2 C10 C9 172.2(5) . . . . ?
C6 N2 C10 C11 -178.4(7) . . . . ?
Cu1 N2 C10 C11 -5.8(8) . . . . ?
C8 C9 C10 N2 -1.2(11) . . . . ?
C8 C9 C10 C11 176.6(7) . . . . ?
C15 N3 C11 C12 -2.9(11) . . . . ?
Cu1 N3 C11 C12 178.3(6) . . . . ?
C15 N3 C11 C10 173.9(7) . . . . ?
Cu1 N3 C11 C10 -4.9(8) . . . . ?
N2 C10 C11 N3 6.8(9) . . . . ?
C9 C10 C11 N3 -171.1(7) . . . . ?
N2 C10 C11 C12 -176.5(7) . . . . ?
C9 C10 C11 C12 5.6(12) . . . . ?
N3 C11 C12 C13 1.3(12) . . . . ?
C10 C11 C12 C13 -175.1(7) . . . . ?
C11 C12 C13 C14 1.8(12) . . . . ?
C12 C13 C14 C15 -3.3(13) . . . . ?
C11 N3 C15 C14 1.3(12) . . . . ?
Cu1 N3 C15 C14 180.0(6) . . . . ?
C13 C14 C15 N3 1.8(13) . . . . ?
C7 C8 C47 C18 -166.2(8) . . . . ?
C9 C8 C47 C18 11.1(11) . . . . ?
C7 C8 C47 C17 13.1(11) . . . . ?
C9 C8 C47 C17 -169.6(7) . . . . ?
C18 C47 C17 C19 2.8(11) . . . 1_665 ?
C8 C47 C17 C19 -176.5(7) . . . 1_665 ?
C17 C47 C18 C20 -1.9(11) . . . 1_665 ?
C8 C47 C18 C20 177.5(7) . . . 1_665 ?
C20 N4 C19 C17 -1.4(12) . . . 1_445 ?
Cu2 N4 C19 C17 176.6(6) . . . 1_445 ?
C19 N4 C20 C18 2.4(12) . . . 1_445 ?
Cu2 N4 C20 C18 -175.5(6) . . . 1_445 ?
P2 O5 C21 C22 89.1(8) . . . . ?
P2 O5 C21 C26 -94.0(7) . . . . ?
O5 C21 C22 C23 179.6(6) . . . . ?
C26 C21 C22 C23 3.1(11) . . . . ?
O5 C21 C22 C29 0.0(11) . . . . ?
C26 C21 C22 C29 -176.6(7) . . . . ?
C21 C22 C23 C24 2.6(11) . . . . ?
C29 C22 C23 C24 -177.8(8) . . . . ?
C22 C23 C24 C25 -5.7(13) . . . . ?
C22 C23 C24 I2 174.1(6) . . . . ?
C23 C24 C25 C26 3.2(13) . . . . ?
I2 C24 C25 C26 -176.7(6) . . . . ?
C24 C25 C26 C21 2.2(11) . . . . ?
C24 C25 C26 C27 -174.5(7) . . . . ?
C22 C21 C26 C25 -5.5(11) . . . . ?
O5 C21 C26 C25 177.8(6) . . . . ?
C22 C21 C26 C27 171.3(7) . . . . ?
O5 C21 C26 C27 -5.4(10) . . . . ?
C25 C26 C27 C1AA 103.9(9) . . . . ?
C21 C26 C27 C1AA -72.7(9) . . . . ?
C25 C26 C27 C28 -19.5(11) . . . . ?
C21 C26 C27 C28 163.9(7) . . . . ?
C21 C22 C29 C30 115.3(11) . . . . ?
C23 C22 C29 C30 -64.3(13) . . . . ?
C21 C22 C29 C31 -118.6(10) . . . . ?
C23 C22 C29 C31 61.8(12) . . . . ?
P1 O1 C32 C33 89.5(8) . . . . ?
P1 O1 C32 C37 -96.3(8) . . . . ?
O1 C32 C33 C34 177.6(7) . . . . ?
C37 C32 C33 C34 3.6(12) . . . . ?
O1 C32 C33 C41 -1.5(11) . . . . ?
C37 C32 C33 C41 -175.6(7) . . . . ?
C32 C33 C34 C35 -1.1(12) . . . . ?
C41 C33 C34 C35 178.1(7) . . . . ?
C33 C34 C35 C36 -2.4(13) . . . . ?
C33 C34 C35 I1 177.5(6) . . . . ?
C34 C35 C36 C37 3.5(13) . . . . ?
I1 C35 C36 C37 -176.4(6) . . . . ?
C35 C36 C37 C32 -1.0(12) . . . . ?
C35 C36 C37 C38 -178.6(8) . . . . ?
C33 C32 C37 C36 -2.5(12) . . . . ?
O1 C32 C37 C36 -176.6(7) . . . . ?
C33 C32 C37 C38 175.1(7) . . . . ?
O1 C32 C37 C38 1.0(11) . . . . ?
C36 C37 C38 C39 104.6(10) . . . . ?
C32 C37 C38 C39 -72.9(10) . . . . ?
C36 C37 C38 C40 -18.4(12) . . . . ?
C32 C37 C38 C40 164.1(8) . . . . ?
C32 C33 C41 C42 -111.5(9) . . . . ?
C34 C33 C41 C42 69.3(10) . . . . ?
C32 C33 C41 C43 125.3(8) . . . . ?
C34 C33 C41 C43 -53.9(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O7 0.95 2.42 3.323(9) 158.9 .
C4 H4 O11 0.95 2.41 3.361(10) 174.2 2_766
C7 H7 O11 0.95 2.65 3.574(10) 164.4 2_766
C9 H9 O10 0.95 2.41 3.342(10) 168.6 1_655
C12 H12 O3 0.95 2.65 3.452(10) 141.9 1_655
C14 H14 I2 0.95 3.18 3.862(8) 130.2 2_755
C18 H18 O10 0.95 2.33 3.268(10) 170.4 1_655
O10 H10 O3 0.84 1.89 2.691(9) 158.4 .
O9 H9A O7 0.84 1.95 2.735(9) 154.1 .
C46 H46C O7 0.98 2.65 3.157(12) 112.4 .
O11 H11 O3 0.84 2.05 2.887(9) 176.1 .
O12 H12A O9 0.87 2.14 2.921(10) 149.8 2_656
O12 H12B O7 0.87 1.93 2.758(8) 158.2 .

_refine_diff_density_max         2.194
_refine_diff_density_min         -2.330
_refine_diff_density_rms         0.204

####################################################################### 
# 
# 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 1565172'
_audit_update_record             
;
2017-07-27 deposited with the CCDC.
2017-09-14 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            'C68 H74 Br2 Cu2 N8 O12 P2'
_chemical_formula_weight         1544.19

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'
Br Br -0.2901 2.4595 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.852(2)
_cell_length_b                   13.329(2)
_cell_length_c                   14.065(2)
_cell_angle_alpha                118.274(10)
_cell_angle_beta                 111.66(2)
_cell_angle_gamma                91.178(16)
_cell_volume                     1766.1(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3632
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      31.40

_exptl_crystal_description       Needles
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.843
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'REQAB (Rigaku, 1998)'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13285
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.851
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6146
_reflns_number_gt                5427
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrystalClear-SM Expert 2.0 r4'
_computing_cell_refinement       ?
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0538P)²+1.1142P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6146
_refine_ls_number_parameters     432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.1964(3) 0.5463(3) 0.5826(3) 0.0242(7) Uani 1 1 d . . . . .
H1 H 0.2241 0.5916 0.5562 0.029 Uiso 1 1 calc R U . . .
C2 C 0.1226(3) 0.5878(3) 0.6432(3) 0.0295(8) Uani 1 1 d . . . . .
H2 H 0.0999 0.6599 0.6578 0.035 Uiso 1 1 calc R U . . .
C3 C 0.0830(3) 0.5226(3) 0.6817(3) 0.0295(8) Uani 1 1 d . . . . .
H3 H 0.0319 0.5490 0.7230 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1180(3) 0.4180(3) 0.6600(3) 0.0248(7) Uani 1 1 d . . . . .
H4 H 0.0923 0.3723 0.6869 0.030 Uiso 1 1 calc R U . . .
C5 C 0.1909(3) 0.3817(3) 0.5985(3) 0.0188(6) Uani 1 1 d . . . . .
C6 C 0.2304(3) 0.2696(3) 0.5648(3) 0.0187(6) Uani 1 1 d . . . . .
C7 C 0.1946(3) 0.1829(3) 0.5826(3) 0.0212(7) Uani 1 1 d . . . . .
H7 H 0.1427 0.1933 0.6227 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2358(3) 0.0796(3) 0.5406(3) 0.0203(7) Uani 1 1 d . . . . .
C9 C 0.3109(3) 0.0652(3) 0.4800(3) 0.0222(7) Uani 1 1 d . . . . .
C10 C 0.3414(3) 0.1561(3) 0.4646(3) 0.0188(6) Uani 1 1 d . . . . .
C11 C 0.4157(3) 0.1560(3) 0.3991(3) 0.0201(6) Uani 1 1 d . . . . .
C12 C 0.4617(3) 0.0616(3) 0.3425(3) 0.0240(7) Uani 1 1 d . . . . .
H12 H 0.4483 -0.0076 0.3448 0.029 Uiso 1 1 calc R U . . .
C13 C 0.5279(3) 0.0708(3) 0.2823(3) 0.0275(7) Uani 1 1 d . . . . .
H13 H 0.5598 0.0073 0.2416 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5465(3) 0.1731(3) 0.2825(3) 0.0249(7) Uani 1 1 d . . . . .
H14 H 0.5931 0.1813 0.2432 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4973(3) 0.2636(3) 0.3398(3) 0.0201(6) Uani 1 1 d . . . . .
H15 H 0.5109 0.3339 0.3395 0.024 Uiso 1 1 calc R U . . .
C16 C 0.2003(3) -0.0142(3) 0.5611(3) 0.0222(7) Uani 1 1 d . . . . .
C17 C 0.1697(3) 0.0130(3) 0.6557(3) 0.0277(7) Uani 1 1 d . . . . .
H17 H 0.1712 0.0917 0.7084 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1373(3) -0.0754(3) 0.6719(3) 0.0337(8) Uani 1 1 d . . . . .
H18 H 0.1176 -0.0550 0.7374 0.040 Uiso 1 1 calc R U . . .
C19 C 0.1629(3) -0.2133(3) 0.5120(3) 0.0282(7) Uani 1 1 d . . . . .
H19 H 0.1614 -0.2926 0.4612 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1973(3) -0.1308(3) 0.4884(3) 0.0225(7) Uani 1 1 d . . . . .
H20 H 0.2186 -0.1536 0.4234 0.027 Uiso 1 1 calc R U . . .
C21 C 0.2745(3) 0.3023(3) 0.1364(3) 0.0182(6) Uani 1 1 d . . . . .
C22 C 0.3517(3) 0.2757(3) 0.0774(3) 0.0193(6) Uani 1 1 d . . . . .
C23 C 0.3612(3) 0.1596(3) 0.0199(3) 0.0223(7) Uani 1 1 d . . . . .
H23 H 0.4134 0.1390 -0.0207 0.027 Uiso 1 1 calc R U . . .
C24 C 0.2952(3) 0.0751(3) 0.0218(3) 0.0219(7) Uani 1 1 d . . . . .
C25 C 0.2142(3) 0.1007(3) 0.0752(3) 0.0212(7) Uani 1 1 d . . . . .
H25 H 0.1674 0.0402 0.0729 0.025 Uiso 1 1 calc R U . . .
C26 C 0.2009(3) 0.2148(3) 0.1322(3) 0.0209(7) Uani 1 1 d . . . . .
C27 C 0.4221(3) 0.3679(3) 0.0713(3) 0.0229(7) Uani 1 1 d . . . . .
H27 H 0.4127 0.4463 0.1255 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5608(3) 0.3714(4) 0.1126(4) 0.0418(9) Uani 1 1 d . . . . .
H28A H 0.5947 0.3782 0.1909 0.063 Uiso 1 1 calc R U . . .
H28B H 0.6043 0.4392 0.1188 0.063 Uiso 1 1 calc R U . . .
H28C H 0.5729 0.2992 0.0546 0.063 Uiso 1 1 calc R U . . .
C29 C 0.3645(4) 0.3455(4) -0.0562(4) 0.0520(12) Uani 1 1 d . . . . .
H29A H 0.3726 0.2688 -0.1110 0.078 Uiso 1 1 calc R U . . .
H29B H 0.4082 0.4069 -0.0585 0.078 Uiso 1 1 calc R U . . .
H29C H 0.2759 0.3464 -0.0804 0.078 Uiso 1 1 calc R U . . .
C30 C 0.1011(3) 0.2419(3) 0.1793(3) 0.0251(7) Uani 1 1 d . . . . .
H30 H 0.1340 0.3226 0.2520 0.030 Uiso 1 1 calc R U . . .
C31 C -0.0158(3) 0.2434(3) 0.0838(3) 0.0326(8) Uani 1 1 d . . . . .
H31A H 0.0039 0.3088 0.0740 0.049 Uiso 1 1 calc R U . . .
H31B H -0.0836 0.2532 0.1091 0.049 Uiso 1 1 calc R U . . .
H31C H -0.0421 0.1694 0.0075 0.049 Uiso 1 1 calc R U . . .
C32 C 0.0672(3) 0.1587(3) 0.2141(3) 0.0318(8) Uani 1 1 d . . . . .
H32A H 0.0239 0.0810 0.1422 0.048 Uiso 1 1 calc R U . . .
H32B H 0.0123 0.1880 0.2537 0.048 Uiso 1 1 calc R U . . .
H32C H 0.1435 0.1529 0.2688 0.048 Uiso 1 1 calc R U . . .
C33 C 0.5956(7) 0.2647(4) 0.7787(5) 0.085(2) Uani 1 1 d . . . . .
H33A H 0.5100 0.2752 0.7552 0.127 Uiso 1 1 calc R U . . .
H33B H 0.6548 0.3416 0.8340 0.127 Uiso 1 1 calc R U . . .
H33C H 0.6064 0.2193 0.8183 0.127 Uiso 1 1 calc R U . . .
C34 C -0.0066(4) 0.1703(4) 0.8006(4) 0.0575(12) Uani 1 1 d . . . . .
H34A H -0.0432 0.0891 0.7336 0.086 Uiso 1 1 calc R U . . .
H34B H -0.0714 0.2038 0.8241 0.086 Uiso 1 1 calc R U . . .
H34C H 0.0600 0.1718 0.8685 0.086 Uiso 1 1 calc R U . . .
Br1 Br 0.31799(3) -0.08085(3) -0.04830(3) 0.03034(11) Uani 1 1 d . . . . .
Cu1 Cu 0.35154(3) 0.38103(3) 0.48498(3) 0.01718(11) Uani 1 1 d . . . . .
N1 N 0.2302(2) 0.4453(2) 0.5599(2) 0.0182(5) Uani 1 1 d . . . . .
N2 N 0.3033(2) 0.2550(2) 0.5079(2) 0.0173(5) Uani 1 1 d . . . . .
N3 N 0.4306(2) 0.2552(2) 0.3961(2) 0.0189(5) Uani 1 1 d . . . . .
N4 N 0.1317(3) -0.1889(3) 0.6011(3) 0.0321(7) Uani 1 1 d . . . . .
O1 O 0.32080(19) 0.47052(18) 0.40860(18) 0.0214(5) Uani 1 1 d . . . . .
O2 O 0.26217(19) 0.41636(17) 0.19391(17) 0.0191(4) Uani 1 1 d . . . . .
O3 O 0.48601(19) 0.51524(18) 0.35220(18) 0.0210(5) Uani 1 1 d . . . . .
O4 O 0.3092(2) 0.62207(18) 0.35037(19) 0.0237(5) Uani 1 1 d . . . . .
O5 O 0.6180(3) 0.2044(2) 0.6766(2) 0.0424(7) Uani 1 1 d . . . . .
H5 H 0.6478 0.2530 0.6649 0.064 Uiso 1 1 calc R U . . .
O6 O 0.0432(2) 0.2364(3) 0.7658(3) 0.0447(7) Uani 1 1 d . . . . .
H6 H 0.0070 0.2912 0.7714 0.067 Uiso 1 1 calc R U . . .
P1 P 0.35327(7) 0.51295(7) 0.33649(7) 0.01707(18) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.337(4) . ?
C1 C2 1.386(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.373(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.355(4) . ?
C5 C6 1.482(4) . ?
C6 N2 1.340(4) . ?
C6 C7 1.382(4) . ?
C7 C8 1.397(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(4) . ?
C8 C16 1.495(4) . ?
C9 C10 1.391(4) . ?
C10 N2 1.334(4) . ?
C10 C11 1.491(4) . ?
C11 N3 1.352(4) . ?
C11 C12 1.383(4) . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9500 . ?
C15 N3 1.345(4) . ?
C15 H15 0.9500 . ?
C16 C20 1.388(4) . ?
C16 C17 1.392(4) . ?
C17 C18 1.374(5) . ?
C17 H17 0.9500 . ?
C18 N4 1.343(4) . ?
C18 H18 0.9500 . ?
C19 N4 1.332(4) . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 O2 1.385(3) . ?
C21 C22 1.395(4) . ?
C21 C26 1.407(4) . ?
C22 C23 1.396(4) . ?
C22 C27 1.525(4) . ?
C23 C24 1.374(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(4) . ?
C24 Br1 1.909(3) . ?
C25 C26 1.388(4) . ?
C25 H25 0.9500 . ?
C26 C30 1.529(4) . ?
C27 C28 1.519(5) . ?
C27 C29 1.533(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.507(5) . ?
C30 C31 1.542(5) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O5 1.406(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 O6 1.402(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Cu1 O1 1.911(2) . ?
Cu1 N2 1.965(2) . ?
Cu1 N3 2.049(2) . ?
Cu1 N1 2.055(2) . ?
Cu1 O3 2.121(2) 2_666 ?
O1 P1 1.523(2) . ?
O2 P1 1.656(2) . ?
O3 P1 1.503(2) . ?
O3 Cu1 2.121(2) 2_666 ?
O4 P1 1.505(2) . ?
O5 H5 0.8400 . ?
O6 H6 0.8400 . ?

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
N1 C1 C2 122.5(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 C6 113.6(2) . . ?
C4 C5 C6 124.1(3) . . ?
N2 C6 C7 120.6(3) . . ?
N2 C6 C5 113.2(2) . . ?
C7 C6 C5 126.2(3) . . ?
C6 C7 C8 119.1(3) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 C16 119.9(3) . . ?
C9 C8 C16 120.5(3) . . ?
C10 C9 C8 117.7(3) . . ?
N2 C10 C9 121.7(3) . . ?
N2 C10 C11 112.4(3) . . ?
C9 C10 C11 125.9(3) . . ?
N3 C11 C12 122.7(3) . . ?
N3 C11 C10 114.0(3) . . ?
C12 C11 C10 123.2(3) . . ?
C11 C12 C13 118.2(3) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N3 C15 C14 121.8(3) . . ?
N3 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C20 C16 C17 117.3(3) . . ?
C20 C16 C8 122.1(3) . . ?
C17 C16 C8 120.6(3) . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
N4 C18 C17 124.3(3) . . ?
N4 C18 H18 117.8 . . ?
C17 C18 H18 117.8 . . ?
N4 C19 C20 124.4(3) . . ?
N4 C19 H19 117.8 . . ?
C20 C19 H19 117.8 . . ?
C19 C20 C16 119.1(3) . . ?
C19 C20 H20 120.5 . . ?
C16 C20 H20 120.5 . . ?
O2 C21 C22 119.7(3) . . ?
O2 C21 C26 118.3(2) . . ?
C22 C21 C26 121.8(3) . . ?
C21 C22 C23 118.1(3) . . ?
C21 C22 C27 122.3(3) . . ?
C23 C22 C27 119.6(3) . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 121.5(3) . . ?
C23 C24 Br1 119.5(2) . . ?
C25 C24 Br1 119.0(2) . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 118.1(3) . . ?
C25 C26 C30 120.6(3) . . ?
C21 C26 C30 121.1(3) . . ?
C28 C27 C22 112.2(3) . . ?
C28 C27 C29 110.4(3) . . ?
C22 C27 C29 110.1(3) . . ?
C28 C27 H27 108.0 . . ?
C22 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C26 114.3(3) . . ?
C32 C30 C31 110.5(3) . . ?
C26 C30 C31 108.4(3) . . ?
C32 C30 H30 107.8 . . ?
C26 C30 H30 107.8 . . ?
C31 C30 H30 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C33 H33A 109.5 . . ?
O5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O6 C34 H34A 109.5 . . ?
O6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 Cu1 N2 153.47(10) . . ?
O1 Cu1 N3 104.48(9) . . ?
N2 Cu1 N3 78.83(10) . . ?
O1 Cu1 N1 91.94(9) . . ?
N2 Cu1 N1 78.81(9) . . ?
N3 Cu1 N1 156.10(10) . . ?
O1 Cu1 O3 105.28(9) . 2_666 ?
N2 Cu1 O3 100.19(9) . 2_666 ?
N3 Cu1 O3 97.99(9) . 2_666 ?
N1 Cu1 O3 94.17(9) . 2_666 ?
C1 N1 C5 118.3(2) . . ?
C1 N1 Cu1 126.5(2) . . ?
C5 N1 Cu1 114.86(19) . . ?
C10 N2 C6 121.4(2) . . ?
C10 N2 Cu1 119.65(19) . . ?
C6 N2 Cu1 118.97(19) . . ?
C15 N3 C11 118.3(3) . . ?
C15 N3 Cu1 126.6(2) . . ?
C11 N3 Cu1 115.06(19) . . ?
C19 N4 C18 115.8(3) . . ?
P1 O1 Cu1 149.04(14) . . ?
C21 O2 P1 122.74(18) . . ?
P1 O3 Cu1 125.83(12) . 2_666 ?
C33 O5 H5 109.5 . . ?
C34 O6 H6 109.5 . . ?
O3 P1 O4 116.42(13) . . ?
O3 P1 O1 112.96(12) . . ?
O4 P1 O1 111.55(12) . . ?
O3 P1 O2 106.87(11) . . ?
O4 P1 O2 101.33(12) . . ?
O1 P1 O2 106.41(12) . . ?

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 0.2(5) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C3 C4 C5 N1 0.7(5) . . . . ?
C3 C4 C5 C6 -177.3(3) . . . . ?
N1 C5 C6 N2 3.4(4) . . . . ?
C4 C5 C6 N2 -178.5(3) . . . . ?
N1 C5 C6 C7 -173.8(3) . . . . ?
C4 C5 C6 C7 4.3(5) . . . . ?
N2 C6 C7 C8 0.2(5) . . . . ?
C5 C6 C7 C8 177.2(3) . . . . ?
C6 C7 C8 C9 -0.9(5) . . . . ?
C6 C7 C8 C16 178.8(3) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C16 C8 C9 C10 -179.6(3) . . . . ?
C8 C9 C10 N2 1.5(5) . . . . ?
C8 C9 C10 C11 -177.6(3) . . . . ?
N2 C10 C11 N3 0.1(4) . . . . ?
C9 C10 C11 N3 179.2(3) . . . . ?
N2 C10 C11 C12 -177.6(3) . . . . ?
C9 C10 C11 C12 1.5(5) . . . . ?
N3 C11 C12 C13 1.3(5) . . . . ?
C10 C11 C12 C13 178.8(3) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C12 C13 C14 C15 -1.4(5) . . . . ?
C13 C14 C15 N3 -0.1(5) . . . . ?
C7 C8 C16 C20 156.0(3) . . . . ?
C9 C8 C16 C20 -24.3(5) . . . . ?
C7 C8 C16 C17 -24.6(5) . . . . ?
C9 C8 C16 C17 155.1(3) . . . . ?
C20 C16 C17 C18 -0.6(5) . . . . ?
C8 C16 C17 C18 180.0(3) . . . . ?
C16 C17 C18 N4 -0.7(6) . . . . ?
N4 C19 C20 C16 -0.1(5) . . . . ?
C17 C16 C20 C19 0.9(5) . . . . ?
C8 C16 C20 C19 -179.6(3) . . . . ?
O2 C21 C22 C23 -179.6(3) . . . . ?
C26 C21 C22 C23 -4.3(4) . . . . ?
O2 C21 C22 C27 -1.3(4) . . . . ?
C26 C21 C22 C27 174.0(3) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C27 C22 C23 C24 -178.1(3) . . . . ?
C22 C23 C24 C25 3.0(5) . . . . ?
C22 C23 C24 Br1 -175.9(2) . . . . ?
C23 C24 C25 C26 -2.2(5) . . . . ?
Br1 C24 C25 C26 176.7(2) . . . . ?
C24 C25 C26 C21 -1.8(4) . . . . ?
C24 C25 C26 C30 173.1(3) . . . . ?
O2 C21 C26 C25 -179.5(3) . . . . ?
C22 C21 C26 C25 5.1(4) . . . . ?
O2 C21 C26 C30 5.6(4) . . . . ?
C22 C21 C26 C30 -169.8(3) . . . . ?
C21 C22 C27 C28 127.6(3) . . . . ?
C23 C22 C27 C28 -54.1(4) . . . . ?
C21 C22 C27 C29 -109.1(4) . . . . ?
C23 C22 C27 C29 69.2(4) . . . . ?
C25 C26 C30 C32 28.3(4) . . . . ?
C21 C26 C30 C32 -156.9(3) . . . . ?
C25 C26 C30 C31 -95.4(3) . . . . ?
C21 C26 C30 C31 79.4(4) . . . . ?
C2 C1 N1 C5 -0.4(5) . . . . ?
C2 C1 N1 Cu1 -174.1(3) . . . . ?
C4 C5 N1 C1 -0.1(5) . . . . ?
C6 C5 N1 C1 178.1(3) . . . . ?
C4 C5 N1 Cu1 174.3(2) . . . . ?
C6 C5 N1 Cu1 -7.5(3) . . . . ?
C9 C10 N2 C6 -2.3(4) . . . . ?
C11 C10 N2 C6 176.9(3) . . . . ?
C9 C10 N2 Cu1 179.1(2) . . . . ?
C11 C10 N2 Cu1 -1.7(3) . . . . ?
C7 C6 N2 C10 1.4(4) . . . . ?
C5 C6 N2 C10 -175.9(3) . . . . ?
C7 C6 N2 Cu1 -180.0(2) . . . . ?
C5 C6 N2 Cu1 2.7(3) . . . . ?
C14 C15 N3 C11 2.2(4) . . . . ?
C14 C15 N3 Cu1 180.0(2) . . . . ?
C12 C11 N3 C15 -2.8(4) . . . . ?
C10 C11 N3 C15 179.5(3) . . . . ?
C12 C11 N3 Cu1 179.1(2) . . . . ?
C10 C11 N3 Cu1 1.4(3) . . . . ?
C20 C19 N4 C18 -1.1(5) . . . . ?
C17 C18 N4 C19 1.5(5) . . . . ?
C22 C21 O2 P1 -91.1(3) . . . . ?
C26 C21 O2 P1 93.4(3) . . . . ?
Cu1 O3 P1 O4 68.79(18) 2_666 . . . ?
Cu1 O3 P1 O1 -62.20(18) 2_666 . . . ?
Cu1 O3 P1 O2 -178.87(12) 2_666 . . . ?
Cu1 O1 P1 O3 -25.4(3) . . . . ?
Cu1 O1 P1 O4 -158.8(2) . . . . ?
Cu1 O1 P1 O2 91.6(3) . . . . ?
C21 O2 P1 O3 53.0(2) . . . . ?
C21 O2 P1 O4 175.3(2) . . . . ?
C21 O2 P1 O1 -68.0(2) . . . . ?

_refine_diff_density_max         0.788
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.076

