# 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_sl334
_database_code_depnum_ccdc_archive 'CCDC 1566560'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 N6 O Cu2 Cl2, C1 H1.5 N0.5'
_chemical_formula_sum            'C37 H45.50 Cl2 Cu2 N6.50 O'
_chemical_formula_weight         795.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   15.9214(9)
_cell_length_b                   14.9212(9)
_cell_length_c                   16.2057(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.376(2)
_cell_angle_gamma                90
_cell_volume                     3560.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    9681
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      36.04

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             1652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.385
_shelx_estimated_absorpt_T_min   0.607
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5928
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      105(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            118566
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.279
_diffrn_reflns_theta_max         36.395
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17330
_reflns_number_gt                12190
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_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)+(0.0469P)²+2.0805P] 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         17330
_refine_ls_number_parameters     441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.003
_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
N100 N 0.8756(3) -0.0176(3) 0.4078(3) 0.0553(11) Uiso 0.5 1 d . . P A -1
C100 C 1.0546(3) 0.0120(3) 0.5398(3) 0.0340(10) Uiso 0.5 1 d . . P A -1
H100 H 1.0521 -0.0166 0.5933 0.051 Uiso 0.5 1 calc R U P A -1
H101 H 1.0729 0.0748 0.5530 0.051 Uiso 0.5 1 calc R U P A -1
H102 H 1.0989 -0.0193 0.5216 0.051 Uiso 0.5 1 calc R U P A -1
C101 C 0.9668(4) 0.0079(4) 0.4690(3) 0.0387(11) Uiso 0.5 1 d . . P A -1
Cu1 Cu 0.57251(2) 0.21819(2) 0.62928(2) 0.01402(4) Uani 1 1 d . . . . .
Cu2 Cu 0.57087(2) 0.20935(2) 0.18430(2) 0.01629(4) Uani 1 1 d . . . . .
Cl1 Cl 0.43267(3) 0.22679(2) 0.52427(3) 0.02190(8) Uani 1 1 d . . . . .
Cl2 Cl 0.47554(3) 0.26946(3) 0.06057(2) 0.02413(8) Uani 1 1 d . . . . .
O1 O 0.65263(7) 0.34184(6) 0.50147(6) 0.01391(18) Uani 1 1 d . . . . .
N2 N 0.58699(8) 0.26188(8) 0.74985(8) 0.0146(2) Uani 1 1 d . . . . .
N3 N 0.65480(8) 0.13402(8) 0.60050(8) 0.0138(2) Uani 1 1 d . . . . .
N1 N 0.72657(8) 0.29383(7) 0.68883(8) 0.0128(2) Uani 1 1 d . . . . .
N6 N 0.70163(9) 0.14527(9) 0.23342(8) 0.0170(2) Uani 1 1 d . . . . .
N5 N 0.52902(9) 0.09020(8) 0.23918(8) 0.0152(2) Uani 1 1 d . . . . .
N4 N 0.61363(9) 0.26075(8) 0.32488(8) 0.0138(2) Uani 1 1 d . . . . .
C1 C 0.51570(10) 0.26256(10) 0.77514(10) 0.0179(3) Uani 1 1 d . . . . .
H1 H 0.4567 0.2528 0.7311 0.022 Uiso 1 1 calc R U . . .
C2 C 0.52424(11) 0.27684(11) 0.86226(10) 0.0196(3) Uani 1 1 d . . . . .
H2 H 0.4724 0.2762 0.8779 0.024 Uiso 1 1 calc R U . . .
C3 C 0.61025(11) 0.29219(11) 0.92635(10) 0.0197(3) Uani 1 1 d . . . . .
H3 H 0.6185 0.3017 0.9869 0.024 Uiso 1 1 calc R U . . .
C4 C 0.68417(10) 0.29340(10) 0.90078(9) 0.0165(3) Uani 1 1 d . . . . .
H4 H 0.7436 0.3045 0.9435 0.020 Uiso 1 1 calc R U . . .
C5 C 0.66995(10) 0.27815(9) 0.81183(9) 0.0129(2) Uani 1 1 d . . . . .
C6 C 0.74990(10) 0.27370(9) 0.78303(9) 0.0142(2) Uani 1 1 d . . . . .
H6A H 0.7969 0.3166 0.8193 0.017 Uiso 1 1 calc R U . . .
H6B H 0.7766 0.2129 0.7956 0.017 Uiso 1 1 calc R U . . .
C7 C 0.77986(9) 0.24424(9) 0.64783(9) 0.0133(2) Uani 1 1 d . . . . .
H7A H 0.8412 0.2332 0.6937 0.016 Uiso 1 1 calc R U . . .
H7B H 0.7872 0.2821 0.6008 0.016 Uiso 1 1 calc R U . . .
C8 C 0.73880(10) 0.15508(9) 0.60679(9) 0.0130(2) Uani 1 1 d . . . . .
C9 C 0.78989(11) 0.09801(10) 0.57570(10) 0.0174(3) Uani 1 1 d . . . . .
H9 H 0.8492 0.1146 0.5806 0.021 Uiso 1 1 calc R U . . .
C10 C 0.75266(12) 0.01684(10) 0.53752(11) 0.0213(3) Uani 1 1 d . . . . .
H10 H 0.7861 -0.0228 0.5156 0.026 Uiso 1 1 calc R U . . .
C11 C 0.66583(12) -0.00598(10) 0.53166(10) 0.0203(3) Uani 1 1 d . . . . .
H11 H 0.6390 -0.0615 0.5064 0.024 Uiso 1 1 calc R U . . .
C12 C 0.61985(11) 0.05423(10) 0.56363(10) 0.0175(3) Uani 1 1 d . . . . .
H12 H 0.5605 0.0389 0.5596 0.021 Uiso 1 1 calc R U . . .
C13 C 0.69891(9) 0.38189(9) 0.65964(9) 0.0124(2) Uani 1 1 d . . . . .
C14 C 0.69737(10) 0.45180(9) 0.71622(9) 0.0153(2) Uani 1 1 d . . . . .
H14 H 0.7204 0.4417 0.7788 0.018 Uiso 1 1 calc R U . . .
C15 C 0.66275(11) 0.53645(9) 0.68307(10) 0.0166(3) Uani 1 1 d . . . . .
H15 H 0.6623 0.5818 0.7241 0.020 Uiso 1 1 calc R U . . .
C16 C 0.62923(11) 0.55667(9) 0.59313(10) 0.0167(3) Uani 1 1 d . . . . .
H16 H 0.6074 0.6149 0.5719 0.020 Uiso 1 1 calc R U . . .
C17 C 0.62888(10) 0.48750(9) 0.53471(9) 0.0139(2) Uani 1 1 d . . . . .
C18 C 0.66274(10) 0.40317(9) 0.56875(9) 0.0132(2) Uani 1 1 d . . . . .
C19 C 0.61059(10) 0.38854(9) 0.42271(9) 0.0136(2) Uani 1 1 d . . . . .
C20 C 0.59464(10) 0.47770(9) 0.43829(9) 0.0143(2) Uani 1 1 d . . . . .
C21 C 0.55339(11) 0.53478(10) 0.36571(9) 0.0170(3) Uani 1 1 d . . . . .
H21 H 0.5422 0.5959 0.3743 0.020 Uiso 1 1 calc R U . . .
C22 C 0.52934(11) 0.49912(10) 0.28079(10) 0.0191(3) Uani 1 1 d . . . . .
H22 H 0.5005 0.5366 0.2305 0.023 Uiso 1 1 calc R U . . .
C23 C 0.54640(11) 0.40919(10) 0.26702(9) 0.0168(3) Uani 1 1 d . . . . .
H23 H 0.5293 0.3874 0.2078 0.020 Uiso 1 1 calc R U . . .
C24 C 0.58785(10) 0.35129(9) 0.33819(9) 0.0137(2) Uani 1 1 d . . . . .
C25 C 0.58188(10) 0.19202(9) 0.37371(9) 0.0155(2) Uani 1 1 d . . . . .
H25A H 0.5584 0.2230 0.4146 0.019 Uiso 1 1 calc R U . . .
H25B H 0.6343 0.1549 0.4105 0.019 Uiso 1 1 calc R U . . .
C26 C 0.50785(10) 0.13086(10) 0.31195(10) 0.0161(3) Uani 1 1 d . . . . .
H26A H 0.4966 0.0823 0.3480 0.019 Uiso 1 1 calc R U . . .
H26B H 0.4510 0.1659 0.2854 0.019 Uiso 1 1 calc R U . . .
C27 C 0.44578(11) 0.04885(10) 0.17134(10) 0.0199(3) Uani 1 1 d . . . . .
H27 H 0.3987 0.0971 0.1507 0.024 Uiso 1 1 calc R U . . .
C28 C 0.46353(14) 0.01795(13) 0.08968(12) 0.0306(4) Uani 1 1 d . . . . .
H28A H 0.4059 0.0017 0.0419 0.046 Uiso 1 1 calc R U . . .
H28B H 0.5039 -0.0343 0.1055 0.046 Uiso 1 1 calc R U . . .
H28C H 0.4923 0.0666 0.0693 0.046 Uiso 1 1 calc R U . . .
C29 C 0.40511(12) -0.02733(12) 0.20706(13) 0.0274(3) Uani 1 1 d . . . . .
H29A H 0.3502 -0.0498 0.1592 0.041 Uiso 1 1 calc R U . . .
H29B H 0.3895 -0.0051 0.2563 0.041 Uiso 1 1 calc R U . . .
H29C H 0.4495 -0.0760 0.2285 0.041 Uiso 1 1 calc R U . . .
C30 C 0.60828(11) 0.02895(10) 0.27202(10) 0.0191(3) Uani 1 1 d . . . . .
H30A H 0.5869 -0.0336 0.2582 0.023 Uiso 1 1 calc R U . . .
H30B H 0.6381 0.0346 0.3377 0.023 Uiso 1 1 calc R U . . .
C31 C 0.67796(11) 0.04880(10) 0.23028(11) 0.0205(3) Uani 1 1 d . . . . .
H31A H 0.7339 0.0139 0.2622 0.025 Uiso 1 1 calc R U . . .
H31B H 0.6532 0.0287 0.1673 0.025 Uiso 1 1 calc R U . . .
C32 C 0.75944(11) 0.16450(11) 0.18042(10) 0.0196(3) Uani 1 1 d . . . . .
H32 H 0.8208 0.1375 0.2125 0.024 Uiso 1 1 calc R U . . .
C33 C 0.77076(12) 0.26570(12) 0.17466(11) 0.0233(3) Uani 1 1 d . . . . .
H33A H 0.8046 0.2783 0.1365 0.035 Uiso 1 1 calc R U . . .
H33B H 0.8042 0.2897 0.2346 0.035 Uiso 1 1 calc R U . . .
H33C H 0.7108 0.2940 0.1492 0.035 Uiso 1 1 calc R U . . .
C34 C 0.71953(12) 0.12486(13) 0.08696(11) 0.0257(3) Uani 1 1 d . . . . .
H34A H 0.6554 0.1418 0.0585 0.039 Uiso 1 1 calc R U . . .
H34B H 0.7247 0.0594 0.0906 0.039 Uiso 1 1 calc R U . . .
H34C H 0.7528 0.1479 0.0515 0.039 Uiso 1 1 calc R U . . .
C35 C 0.75017(10) 0.17354(10) 0.32772(10) 0.0183(3) Uani 1 1 d . . . . .
H35A H 0.8154 0.1813 0.3391 0.022 Uiso 1 1 calc R U . . .
H35B H 0.7451 0.1252 0.3674 0.022 Uiso 1 1 calc R U . . .
C36 C 0.71449(10) 0.26001(10) 0.35175(10) 0.0173(3) Uani 1 1 d . . . . .
H36A H 0.7436 0.2693 0.4170 0.021 Uiso 1 1 calc R U . . .
H36B H 0.7321 0.3107 0.3224 0.021 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N100 C101 1.462(7) . ?
C100 C101 1.433(7) . ?
C100 H100 0.9800 . ?
C100 H101 0.9800 . ?
C100 H102 0.9800 . ?
Cu1 N2 1.9882(12) . ?
Cu1 N3 1.9942(12) . ?
Cu1 Cl1 2.2327(4) . ?
Cu2 N6 2.1495(13) . ?
Cu2 Cl2 2.1936(4) . ?
Cu2 N5 2.2016(12) . ?
Cu2 N4 2.2496(12) . ?
O1 C19 1.3827(16) . ?
O1 C18 1.3852(16) . ?
N2 C5 1.3425(18) . ?
N2 C1 1.3454(19) . ?
N3 C8 1.3394(19) . ?
N3 C12 1.3531(18) . ?
N1 C13 1.4091(17) . ?
N1 C6 1.4585(17) . ?
N1 C7 1.4623(18) . ?
N6 C31 1.484(2) . ?
N6 C35 1.4871(19) . ?
N6 C32 1.506(2) . ?
N5 C26 1.4747(18) . ?
N5 C30 1.4830(19) . ?
N5 C27 1.4955(19) . ?
N4 C24 1.4519(18) . ?
N4 C36 1.495(2) . ?
N4 C25 1.4959(19) . ?
C1 C2 1.383(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.387(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3902(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.515(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.5195(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.397(2) . ?
C9 C10 1.386(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.3953(19) . ?
C13 C18 1.3985(18) . ?
C14 C15 1.401(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.3991(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.3971(19) . ?
C17 C20 1.4531(19) . ?
C19 C24 1.3923(19) . ?
C19 C20 1.3953(19) . ?
C20 C21 1.3972(19) . ?
C21 C22 1.386(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.3901(19) . ?
C23 H23 0.9500 . ?
C25 C26 1.525(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.526(2) . ?
C27 C29 1.527(2) . ?
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 C31 1.532(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.521(2) . ?
C32 C33 1.528(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.519(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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
C101 C100 H100 109.5 . . ?
C101 C100 H101 109.5 . . ?
H100 C100 H101 109.5 . . ?
C101 C100 H102 109.5 . . ?
H100 C100 H102 109.5 . . ?
H101 C100 H102 109.5 . . ?
C100 C101 N100 165.5(5) . . ?
N2 Cu1 N3 126.56(5) . . ?
N2 Cu1 Cl1 116.05(4) . . ?
N3 Cu1 Cl1 114.28(4) . . ?
N6 Cu2 Cl2 139.11(4) . . ?
N6 Cu2 N5 83.72(5) . . ?
Cl2 Cu2 N5 119.27(4) . . ?
N6 Cu2 N4 84.24(5) . . ?
Cl2 Cu2 N4 128.59(3) . . ?
N5 Cu2 N4 83.55(4) . . ?
C19 O1 C18 105.31(10) . . ?
C5 N2 C1 118.33(12) . . ?
C5 N2 Cu1 120.50(10) . . ?
C1 N2 Cu1 120.41(10) . . ?
C8 N3 C12 118.10(13) . . ?
C8 N3 Cu1 124.08(9) . . ?
C12 N3 Cu1 117.46(10) . . ?
C13 N1 C6 117.77(11) . . ?
C13 N1 C7 118.72(11) . . ?
C6 N1 C7 114.26(11) . . ?
C31 N6 C35 109.65(12) . . ?
C31 N6 C32 111.56(12) . . ?
C35 N6 C32 109.91(12) . . ?
C31 N6 Cu2 102.79(9) . . ?
C35 N6 Cu2 107.79(9) . . ?
C32 N6 Cu2 114.83(9) . . ?
C26 N5 C30 112.88(11) . . ?
C26 N5 C27 110.44(12) . . ?
C30 N5 C27 113.86(12) . . ?
C26 N5 Cu2 100.79(8) . . ?
C30 N5 Cu2 107.19(9) . . ?
C27 N5 Cu2 110.85(9) . . ?
C24 N4 C36 107.25(11) . . ?
C24 N4 C25 112.81(11) . . ?
C36 N4 C25 112.50(11) . . ?
C24 N4 Cu2 118.29(9) . . ?
C36 N4 Cu2 99.78(8) . . ?
C25 N4 Cu2 105.61(8) . . ?
N2 C1 C2 123.08(14) . . ?
N2 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.39(15) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 119.08(14) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.03(14) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N2 C5 C4 122.06(13) . . ?
N2 C5 C6 117.67(12) . . ?
C4 C5 C6 120.15(13) . . ?
N1 C6 C5 113.85(11) . . ?
N1 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
N1 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N1 C7 C8 114.49(11) . . ?
N1 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N3 C8 C9 122.08(13) . . ?
N3 C8 C7 119.31(12) . . ?
C9 C8 C7 118.60(13) . . ?
C10 C9 C8 118.98(14) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 119.29(14) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 118.09(14) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
N3 C12 C11 123.46(15) . . ?
N3 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C14 C13 C18 114.78(12) . . ?
C14 C13 N1 123.91(12) . . ?
C18 C13 N1 121.07(12) . . ?
C13 C14 C15 121.66(13) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 122.63(13) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C17 116.95(13) . . ?
C15 C16 H16 121.5 . . ?
C17 C16 H16 121.5 . . ?
C18 C17 C16 119.71(12) . . ?
C18 C17 C20 105.33(12) . . ?
C16 C17 C20 134.83(13) . . ?
O1 C18 C17 111.86(11) . . ?
O1 C18 C13 123.84(12) . . ?
C17 C18 C13 124.24(12) . . ?
O1 C19 C24 124.07(12) . . ?
O1 C19 C20 111.78(12) . . ?
C24 C19 C20 124.15(12) . . ?
C19 C20 C21 119.24(13) . . ?
C19 C20 C17 105.72(12) . . ?
C21 C20 C17 135.04(13) . . ?
C22 C21 C20 117.74(13) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C21 C22 C23 121.84(13) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C22 121.45(13) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C19 115.57(12) . . ?
C23 C24 N4 121.79(12) . . ?
C19 C24 N4 122.36(12) . . ?
N4 C25 C26 113.29(11) . . ?
N4 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
N4 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
N5 C26 C25 114.60(12) . . ?
N5 C26 H26A 108.6 . . ?
C25 C26 H26A 108.6 . . ?
N5 C26 H26B 108.6 . . ?
C25 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
N5 C27 C28 110.93(13) . . ?
N5 C27 C29 114.42(13) . . ?
C28 C27 C29 110.43(14) . . ?
N5 C27 H27 106.9 . . ?
C28 C27 H27 106.9 . . ?
C29 C27 H27 106.9 . . ?
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 . . ?
N5 C30 C31 112.50(12) . . ?
N5 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
N5 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
N6 C31 C30 112.92(12) . . ?
N6 C31 H31A 109.0 . . ?
C30 C31 H31A 109.0 . . ?
N6 C31 H31B 109.0 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
N6 C32 C34 112.29(13) . . ?
N6 C32 C33 109.57(12) . . ?
C34 C32 C33 109.74(14) . . ?
N6 C32 H32 108.4 . . ?
C34 C32 H32 108.4 . . ?
C33 C32 H32 108.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 C36 113.92(12) . . ?
N6 C35 H35A 108.8 . . ?
C36 C35 H35A 108.8 . . ?
N6 C35 H35B 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
N4 C36 C35 113.36(12) . . ?
N4 C36 H36A 108.9 . . ?
C35 C36 H36A 108.9 . . ?
N4 C36 H36B 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?

_refine_diff_density_max         1.759
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.107

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_t16_sl461_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1566568'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 N6 O'
_chemical_formula_sum            'C36 H44 N6 O'
_chemical_formula_weight         576.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.107(6)
_cell_length_b                   11.960(7)
_cell_length_c                   14.061(12)
_cell_angle_alpha                82.27(4)
_cell_angle_beta                 72.09(3)
_cell_angle_gamma                74.94(2)
_cell_volume                     1559.0(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.41

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6832
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28227
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.177
_diffrn_reflns_theta_max         25.329
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5659
_reflns_number_gt                4892
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+0.6034P] 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         5659
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
O1 O 0.34104(9) 0.83799(7) 0.37317(6) 0.01536(19) Uani 1 1 d . . . . .
N1 N 0.18498(11) 0.71826(9) 0.55771(8) 0.0188(2) Uani 1 1 d . . . . .
N2 N 0.55148(12) 0.63890(10) 0.57952(9) 0.0240(3) Uani 1 1 d . . . . .
N3 N -0.08444(12) 0.60587(10) 0.76393(9) 0.0249(3) Uani 1 1 d . . . . .
N4 N 0.63072(11) 0.86496(9) 0.24989(8) 0.0160(2) Uani 1 1 d . . . . .
N5 N 0.67573(11) 0.64181(9) 0.15857(8) 0.0165(2) Uani 1 1 d . . . . .
N6 N 0.95041(11) 0.74013(9) 0.08319(8) 0.0163(2) Uani 1 1 d . . . . .
C1 C 0.63532(15) 0.68335(13) 0.61503(11) 0.0281(3) Uani 1 1 d . . . . .
H1 H 0.7230 0.6341 0.6213 0.034 Uiso 1 1 calc R U . . .
C2 C 0.60179(15) 0.79652(14) 0.64308(11) 0.0286(3) Uani 1 1 d . . . . .
H2 H 0.6632 0.8231 0.6696 0.034 Uiso 1 1 calc R U . . .
C3 C 0.47588(15) 0.86980(13) 0.63123(11) 0.0295(3) Uani 1 1 d . . . . .
H3 H 0.4506 0.9485 0.6477 0.035 Uiso 1 1 calc R U . . .
C4 C 0.38776(14) 0.82602(12) 0.59490(10) 0.0232(3) Uani 1 1 d . . . . .
H4 H 0.3008 0.8744 0.5864 0.028 Uiso 1 1 calc R U . . .
C5 C 0.42812(13) 0.71041(11) 0.57095(9) 0.0178(3) Uani 1 1 d . . . . .
C6 C 0.33546(13) 0.65706(11) 0.53178(10) 0.0181(3) Uani 1 1 d . . . . .
H6A H 0.3733 0.6561 0.4580 0.022 Uiso 1 1 calc R U . . .
H6B H 0.3426 0.5756 0.5590 0.022 Uiso 1 1 calc R U . . .
C7 C 0.10015(14) 0.69890(12) 0.65987(9) 0.0205(3) Uani 1 1 d . . . . .
H7A H 0.0288 0.7719 0.6808 0.025 Uiso 1 1 calc R U . . .
H7B H 0.1640 0.6816 0.7037 0.025 Uiso 1 1 calc R U . . .
C8 C 0.02163(13) 0.60197(11) 0.67766(9) 0.0184(3) Uani 1 1 d . . . . .
C9 C 0.06012(15) 0.51432(12) 0.61208(11) 0.0243(3) Uani 1 1 d . . . . .
H9 H 0.1343 0.5153 0.5512 0.029 Uiso 1 1 calc R U . . .
C10 C -0.01179(17) 0.42511(13) 0.63714(12) 0.0315(3) Uani 1 1 d . . . . .
H10 H 0.0131 0.3637 0.5939 0.038 Uiso 1 1 calc R U . . .
C11 C -0.12015(17) 0.42742(14) 0.72607(13) 0.0347(4) Uani 1 1 d . . . . .
H11 H -0.1706 0.3674 0.7456 0.042 Uiso 1 1 calc R U . . .
C12 C -0.15304(15) 0.51918(14) 0.78572(12) 0.0312(4) Uani 1 1 d . . . . .
H12 H -0.2289 0.5212 0.8460 0.037 Uiso 1 1 calc R U . . .
C13 C 0.12025(13) 0.79221(10) 0.49112(9) 0.0159(3) Uani 1 1 d . . . . .
C14 C -0.02913(14) 0.82051(11) 0.50881(10) 0.0191(3) Uani 1 1 d . . . . .
H14 H -0.0858 0.7859 0.5663 0.023 Uiso 1 1 calc R U . . .
C15 C -0.09771(14) 0.89788(11) 0.44484(10) 0.0209(3) Uani 1 1 d . . . . .
H15 H -0.1989 0.9139 0.4604 0.025 Uiso 1 1 calc R U . . .
C16 C -0.02190(14) 0.95143(11) 0.35980(10) 0.0195(3) Uani 1 1 d . . . . .
H16 H -0.0688 1.0033 0.3165 0.023 Uiso 1 1 calc R U . . .
C17 C 0.12706(13) 0.92589(11) 0.34022(9) 0.0160(3) Uani 1 1 d . . . . .
C18 C 0.19404(13) 0.84804(10) 0.40411(9) 0.0148(3) Uani 1 1 d . . . . .
C19 C 0.36765(13) 0.90965(10) 0.28576(9) 0.0147(3) Uani 1 1 d . . . . .
C20 C 0.24023(13) 0.96751(11) 0.26366(9) 0.0163(3) Uani 1 1 d . . . . .
C21 C 0.24189(14) 1.04889(11) 0.18164(10) 0.0195(3) Uani 1 1 d . . . . .
H21 H 0.1562 1.0908 0.1667 0.023 Uiso 1 1 calc R U . . .
C22 C 0.37388(14) 1.06509(11) 0.12376(10) 0.0208(3) Uani 1 1 d . . . . .
H22 H 0.3786 1.1202 0.0682 0.025 Uiso 1 1 calc R U . . .
C23 C 0.50115(14) 1.00307(11) 0.14411(9) 0.0189(3) Uani 1 1 d . . . . .
H23 H 0.5891 1.0161 0.1004 0.023 Uiso 1 1 calc R U . . .
C24 C 0.50458(13) 0.92199(10) 0.22663(9) 0.0152(3) Uani 1 1 d . . . . .
C25 C 0.64347(13) 0.75123(11) 0.30597(9) 0.0171(3) Uani 1 1 d . . . . .
H25A H 0.5832 0.7624 0.3759 0.020 Uiso 1 1 calc R U . . .
H25B H 0.7438 0.7220 0.3076 0.020 Uiso 1 1 calc R U . . .
C26 C 0.60060(13) 0.65818(11) 0.26422(9) 0.0175(3) Uani 1 1 d . . . . .
H26A H 0.6213 0.5837 0.3032 0.021 Uiso 1 1 calc R U . . .
H26B H 0.4964 0.6807 0.2728 0.021 Uiso 1 1 calc R U . . .
C27 C 0.59984(14) 0.59418(12) 0.10459(10) 0.0236(3) Uani 1 1 d . . . . .
H27 H 0.6671 0.5760 0.0367 0.028 Uiso 1 1 calc R U . . .
C28 C 0.46962(15) 0.68539(14) 0.08864(11) 0.0297(3) Uani 1 1 d . . . . .
H28A H 0.4986 0.7572 0.0583 0.045 Uiso 1 1 calc R U . . .
H28B H 0.3973 0.7008 0.1533 0.045 Uiso 1 1 calc R U . . .
H28C H 0.4296 0.6566 0.0441 0.045 Uiso 1 1 calc R U . . .
C29 C 0.55771(16) 0.48070(13) 0.15392(13) 0.0330(4) Uani 1 1 d . . . . .
H29A H 0.5193 0.4492 0.1100 0.049 Uiso 1 1 calc R U . . .
H29B H 0.4849 0.4964 0.2183 0.049 Uiso 1 1 calc R U . . .
H29C H 0.6421 0.4244 0.1649 0.049 Uiso 1 1 calc R U . . .
C30 C 0.82600(13) 0.57885(11) 0.14169(10) 0.0180(3) Uani 1 1 d . . . . .
H30A H 0.8357 0.4980 0.1270 0.022 Uiso 1 1 calc R U . . .
H30B H 0.8536 0.5763 0.2038 0.022 Uiso 1 1 calc R U . . .
C31 C 0.92814(13) 0.63385(11) 0.05575(10) 0.0179(3) Uani 1 1 d . . . . .
H31A H 1.0213 0.5774 0.0355 0.021 Uiso 1 1 calc R U . . .
H31B H 0.8891 0.6522 -0.0025 0.021 Uiso 1 1 calc R U . . .
C32 C 1.09292(13) 0.76092(11) 0.02884(10) 0.0189(3) Uani 1 1 d . . . . .
H32 H 1.1640 0.6871 0.0365 0.023 Uiso 1 1 calc R U . . .
C33 C 1.12517(15) 0.85322(12) 0.07799(11) 0.0239(3) Uani 1 1 d . . . . .
H33A H 1.2227 0.8618 0.0441 0.036 Uiso 1 1 calc R U . . .
H33B H 1.1161 0.8297 0.1488 0.036 Uiso 1 1 calc R U . . .
H33C H 1.0573 0.9274 0.0726 0.036 Uiso 1 1 calc R U . . .
C34 C 1.11753(15) 0.78983(12) -0.08427(10) 0.0243(3) Uani 1 1 d . . . . .
H34A H 1.2184 0.7901 -0.1160 0.036 Uiso 1 1 calc R U . . .
H34B H 1.0580 0.8665 -0.0955 0.036 Uiso 1 1 calc R U . . .
H34C H 1.0918 0.7314 -0.1134 0.036 Uiso 1 1 calc R U . . .
C35 C 0.83118(13) 0.84304(11) 0.08433(9) 0.0169(3) Uani 1 1 d . . . . .
H35A H 0.7563 0.8209 0.0642 0.020 Uiso 1 1 calc R U . . .
H35B H 0.8667 0.9031 0.0344 0.020 Uiso 1 1 calc R U . . .
C36 C 0.76408(13) 0.89521(11) 0.18822(10) 0.0180(3) Uani 1 1 d . . . . .
H36A H 0.8354 0.8703 0.2264 0.022 Uiso 1 1 calc R U . . .
H36B H 0.7459 0.9807 0.1779 0.022 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C18 1.3909(17) . ?
O1 C19 1.3966(17) . ?
N1 C13 1.3930(18) . ?
N1 C7 1.4520(19) . ?
N1 C6 1.4609(18) . ?
N2 C5 1.3458(18) . ?
N2 C1 1.3474(19) . ?
N3 C12 1.344(2) . ?
N3 C8 1.3462(19) . ?
N4 C24 1.3937(17) . ?
N4 C36 1.4661(17) . ?
N4 C25 1.4737(18) . ?
N5 C26 1.459(2) . ?
N5 C30 1.4704(18) . ?
N5 C27 1.4800(18) . ?
N6 C31 1.4661(18) . ?
N6 C32 1.4758(18) . ?
N6 C35 1.4799(17) . ?
C1 C2 1.388(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.5199(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.5212(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.388(2) . ?
C9 C10 1.391(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.406(2) . ?
C13 C14 1.4078(19) . ?
C14 C15 1.404(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.402(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.3979(19) . ?
C17 C20 1.4523(19) . ?
C19 C20 1.3998(19) . ?
C19 C24 1.4119(19) . ?
C20 C21 1.404(2) . ?
C21 C22 1.380(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.412(2) . ?
C23 H23 0.9500 . ?
C25 C26 1.5341(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.530(2) . ?
C27 C29 1.539(2) . ?
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 C31 1.5265(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.527(2) . ?
C32 C34 1.538(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.549(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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
C18 O1 C19 105.70(9) . . ?
C13 N1 C7 119.26(12) . . ?
C13 N1 C6 124.18(11) . . ?
C7 N1 C6 116.56(11) . . ?
C5 N2 C1 116.89(13) . . ?
C12 N3 C8 116.95(13) . . ?
C24 N4 C36 118.03(11) . . ?
C24 N4 C25 121.29(10) . . ?
C36 N4 C25 116.88(10) . . ?
C26 N5 C30 112.90(10) . . ?
C26 N5 C27 114.35(11) . . ?
C30 N5 C27 112.54(11) . . ?
C31 N6 C32 112.73(10) . . ?
C31 N6 C35 114.45(10) . . ?
C32 N6 C35 114.19(10) . . ?
N2 C1 C2 124.17(13) . . ?
N2 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 118.07(13) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 118.80(14) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 119.26(13) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N2 C5 C4 122.77(12) . . ?
N2 C5 C6 115.48(12) . . ?
C4 C5 C6 121.74(12) . . ?
N1 C6 C5 113.85(11) . . ?
N1 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
N1 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N1 C7 C8 115.93(11) . . ?
N1 C7 H7A 108.3 . . ?
C8 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
C8 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N3 C8 C9 122.90(13) . . ?
N3 C8 C7 114.44(12) . . ?
C9 C8 C7 122.61(12) . . ?
C8 C9 C10 118.85(14) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 118.86(15) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 118.31(14) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
N3 C12 C11 124.11(15) . . ?
N3 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
N1 C13 C18 124.45(12) . . ?
N1 C13 C14 121.40(12) . . ?
C18 C13 C14 114.11(12) . . ?
C15 C14 C13 122.66(12) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C16 C15 C14 121.78(13) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 117.12(12) . . ?
C15 C16 H16 121.4 . . ?
C17 C16 H16 121.4 . . ?
C18 C17 C16 120.51(12) . . ?
C18 C17 C20 105.97(12) . . ?
C16 C17 C20 133.49(12) . . ?
O1 C18 C17 111.30(11) . . ?
O1 C18 C13 124.81(11) . . ?
C17 C18 C13 123.82(12) . . ?
O1 C19 C20 111.02(11) . . ?
O1 C19 C24 124.85(11) . . ?
C20 C19 C24 124.12(12) . . ?
C19 C20 C21 120.41(12) . . ?
C19 C20 C17 105.95(12) . . ?
C21 C20 C17 133.62(12) . . ?
C22 C21 C20 116.80(12) . . ?
C22 C21 H21 121.6 . . ?
C20 C21 H21 121.6 . . ?
C21 C22 C23 122.26(13) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C24 122.92(12) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
N4 C24 C23 122.85(11) . . ?
N4 C24 C19 123.68(12) . . ?
C23 C24 C19 113.37(12) . . ?
N4 C25 C26 115.46(11) . . ?
N4 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
N4 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
N5 C26 C25 112.65(11) . . ?
N5 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
N5 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
N5 C27 C28 110.72(12) . . ?
N5 C27 C29 114.03(12) . . ?
C28 C27 C29 110.92(12) . . ?
N5 C27 H27 106.9 . . ?
C28 C27 H27 106.9 . . ?
C29 C27 H27 106.9 . . ?
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 . . ?
N5 C30 C31 113.04(11) . . ?
N5 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
N5 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
N6 C31 C30 112.27(11) . . ?
N6 C31 H31A 109.1 . . ?
C30 C31 H31A 109.1 . . ?
N6 C31 H31B 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
N6 C32 C33 110.50(11) . . ?
N6 C32 C34 114.83(11) . . ?
C33 C32 C34 111.11(12) . . ?
N6 C32 H32 106.6 . . ?
C33 C32 H32 106.6 . . ?
C34 C32 H32 106.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 C36 112.98(11) . . ?
N6 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
N6 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N4 C36 C35 116.57(11) . . ?
N4 C36 H36A 108.2 . . ?
C35 C36 H36A 108.2 . . ?
N4 C36 H36B 108.2 . . ?
C35 C36 H36B 108.2 . . ?
H36A C36 H36B 107.3 . . ?

_refine_diff_density_max         0.243
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.039

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_sl100
_database_code_depnum_ccdc_archive 'CCDC 1566561'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H88 Br6 Cu6 N12 O2'
_chemical_formula_sum            'C72 H88 Br6 Cu6 N12 O2'
_chemical_formula_weight         2014.24

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'

_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                   9.3339(4)
_cell_length_b                   12.9707(6)
_cell_length_c                   15.5982(7)
_cell_angle_alpha                94.999(4)
_cell_angle_beta                 103.629(4)
_cell_angle_gamma                91.613(4)
_cell_volume                     1825.96(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22450
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      26.03

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    5.053
_shelx_estimated_absorpt_T_min   0.332
_shelx_estimated_absorpt_T_max   0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1106
_exptl_absorpt_correction_T_max  0.1770
_exptl_absorpt_process_details   'Spek, 2003'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22251
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0489
_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       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.157
_diffrn_reflns_theta_max         25.617
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6837
_reflns_number_gt                5673
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_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)+(0.0233P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6837
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0538
_refine_ls_wR_factor_gt          0.0516
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
Br1 Br 1.09518(3) 0.36448(2) 0.49658(2) 0.02372(8) Uani 1 1 d . . . . .
Br2 Br 1.01092(3) 0.50119(2) 0.26528(2) 0.02069(7) Uani 1 1 d . . . . .
Br3 Br 0.41820(3) 0.97272(2) 0.12115(2) 0.02054(7) Uani 1 1 d . . . . .
Cu1 Cu 0.99044(4) 0.50587(3) 0.41134(2) 0.02174(9) Uani 1 1 d . . . . .
Cu2 Cu 0.83767(4) 0.35924(3) 0.26309(2) 0.01683(8) Uani 1 1 d . . . . .
Cu3 Cu 0.52964(4) 0.87175(3) 0.23090(2) 0.01684(8) Uani 1 1 d . . . . .
O1 O 0.6927(2) 0.53446(14) 0.11450(11) 0.0140(4) Uani 1 1 d . . . . .
N3 N 0.6513(3) 0.37060(18) 0.30223(14) 0.0157(5) Uani 1 1 d . . . . .
N1 N 0.6660(3) 0.31351(18) 0.12726(14) 0.0155(5) Uani 1 1 d . . . . .
N4 N 0.6716(3) 0.74070(18) 0.21806(14) 0.0154(5) Uani 1 1 d . . . . .
N6 N 0.7149(3) 0.92789(18) 0.34261(14) 0.0164(5) Uani 1 1 d . . . . .
N5 N 0.4608(2) 0.78487(18) 0.32863(14) 0.0152(5) Uani 1 1 d . . . . .
N2 N 0.9195(3) 0.22514(19) 0.22303(15) 0.0185(5) Uani 1 1 d . . . . .
C1 C 0.5235(3) 0.3654(2) 0.24000(18) 0.0161(6) Uani 1 1 d . . . . .
C2 C 0.5258(3) 0.3498(2) 0.14279(18) 0.0181(6) Uani 1 1 d . . . . .
H2A H 0.4453 0.2988 0.1118 0.022 Uiso 1 1 calc R U . . .
H2B H 0.5057 0.4162 0.1165 0.022 Uiso 1 1 calc R U . . .
C3 C 0.7134(3) 0.3553(2) 0.05642(17) 0.0155(6) Uani 1 1 d . . . . .
C4 C 0.7293(3) 0.4619(2) 0.05389(16) 0.0139(6) Uani 1 1 d . . . . .
C5 C 0.7270(3) 0.6304(2) 0.08985(17) 0.0146(6) Uani 1 1 d . . . . .
C6 C 0.7075(3) 0.7257(2) 0.13232(17) 0.0146(6) Uani 1 1 d . . . . .
C7 C 0.8413(3) 0.8791(2) 0.31749(18) 0.0188(6) Uani 1 1 d . . . . .
H7A H 0.9278 0.8885 0.3688 0.023 Uiso 1 1 calc R U . . .
H7B H 0.8660 0.9147 0.2688 0.023 Uiso 1 1 calc R U . . .
C8 C 0.8123(3) 0.7643(2) 0.28782(18) 0.0178(6) Uani 1 1 d . . . . .
H8A H 0.8957 0.7384 0.2644 0.021 Uiso 1 1 calc R U . . .
H8B H 0.8080 0.7267 0.3398 0.021 Uiso 1 1 calc R U . . .
C9 C 0.6856(3) 0.8868(2) 0.42372(17) 0.0182(6) Uani 1 1 d . . . . .
H9A H 0.7123 0.9419 0.4736 0.022 Uiso 1 1 calc R U . . .
H9B H 0.7498 0.8285 0.4392 0.022 Uiso 1 1 calc R U . . .
C10 C 0.5247(3) 0.8495(2) 0.41285(18) 0.0176(6) Uani 1 1 d . . . . .
H10A H 0.5183 0.8089 0.4629 0.021 Uiso 1 1 calc R U . . .
H10B H 0.4644 0.9106 0.4162 0.021 Uiso 1 1 calc R U . . .
C11 C 0.5314(3) 0.6836(2) 0.32541(17) 0.0173(6) Uani 1 1 d . . . . .
H11A H 0.4612 0.6284 0.3328 0.021 Uiso 1 1 calc R U . . .
H11B H 0.6190 0.6855 0.3758 0.021 Uiso 1 1 calc R U . . .
C12 C 0.5793(3) 0.6560(2) 0.23920(18) 0.0172(6) Uani 1 1 d . . . . .
H12A H 0.6358 0.5925 0.2446 0.021 Uiso 1 1 calc R U . . .
H12B H 0.4905 0.6412 0.1899 0.021 Uiso 1 1 calc R U . . .
C13 C 0.2962(3) 0.7684(2) 0.31337(18) 0.0182(6) Uani 1 1 d . . . . .
H13 H 0.2642 0.7143 0.2620 0.022 Uiso 1 1 calc R U . . .
C14 C 0.2175(4) 0.8650(3) 0.2863(2) 0.0278(7) Uani 1 1 d . . . . .
H14A H 0.2313 0.9161 0.3380 0.042 Uiso 1 1 calc R U . . .
H14B H 0.1119 0.8474 0.2627 0.042 Uiso 1 1 calc R U . . .
H14C H 0.2583 0.8940 0.2406 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2461(3) 0.7271(2) 0.39136(18) 0.0209(6) Uani 1 1 d . . . . .
H15A H 0.2971 0.6640 0.4072 0.031 Uiso 1 1 calc R U . . .
H15B H 0.1393 0.7115 0.3744 0.031 Uiso 1 1 calc R U . . .
H15C H 0.2700 0.7797 0.4424 0.031 Uiso 1 1 calc R U . . .
C16 C 0.7319(3) 1.0432(2) 0.34800(19) 0.0213(6) Uani 1 1 d . . . . .
H16 H 0.7421 1.0610 0.2885 0.026 Uiso 1 1 calc R U . . .
C17 C 0.5938(4) 1.0928(2) 0.3638(2) 0.0243(7) Uani 1 1 d . . . . .
H17A H 0.5076 1.0630 0.3187 0.037 Uiso 1 1 calc R U . . .
H17B H 0.6028 1.1677 0.3602 0.037 Uiso 1 1 calc R U . . .
H17C H 0.5818 1.0798 0.4227 0.037 Uiso 1 1 calc R U . . .
C18 C 0.8705(4) 1.0902(3) 0.4159(2) 0.0290(7) Uani 1 1 d . . . . .
H18A H 0.8654 1.0742 0.4754 0.044 Uiso 1 1 calc R U . . .
H18B H 0.8758 1.1656 0.4141 0.044 Uiso 1 1 calc R U . . .
H18C H 0.9585 1.0609 0.4014 0.044 Uiso 1 1 calc R U . . .
C19 C 0.7422(3) 0.8117(2) 0.09246(18) 0.0181(6) Uani 1 1 d . . . . .
H19 H 0.7239 0.8787 0.1162 0.022 Uiso 1 1 calc R U . . .
C20 C 0.8034(3) 0.8030(2) 0.01839(18) 0.0203(6) Uani 1 1 d . . . . .
H20 H 0.8280 0.8639 -0.0058 0.024 Uiso 1 1 calc R U . . .
C21 C 0.8285(3) 0.7077(2) -0.01990(17) 0.0175(6) Uani 1 1 d . . . . .
H21 H 0.8736 0.7021 -0.0686 0.021 Uiso 1 1 calc R U . . .
C22 C 0.7860(3) 0.6199(2) 0.01476(17) 0.0146(6) Uani 1 1 d . . . . .
C23 C 0.7871(3) 0.5088(2) -0.00860(17) 0.0154(6) Uani 1 1 d . . . . .
C24 C 0.8330(3) 0.4473(2) -0.07388(17) 0.0184(6) Uani 1 1 d . . . . .
H24 H 0.8733 0.4772 -0.1171 0.022 Uiso 1 1 calc R U . . .
C25 C 0.8179(3) 0.3412(2) -0.07346(17) 0.0199(6) Uani 1 1 d . . . . .
H25 H 0.8495 0.2977 -0.1169 0.024 Uiso 1 1 calc R U . . .
C26 C 0.7572(3) 0.2956(2) -0.01093(17) 0.0185(6) Uani 1 1 d . . . . .
H26 H 0.7456 0.2222 -0.0145 0.022 Uiso 1 1 calc R U . . .
C27 C 0.6721(3) 0.1999(2) 0.12844(19) 0.0188(6) Uani 1 1 d . . . . .
H27A H 0.6238 0.1658 0.0689 0.023 Uiso 1 1 calc R U . . .
H27B H 0.6174 0.1766 0.1710 0.023 Uiso 1 1 calc R U . . .
C28 C 0.8291(3) 0.1680(2) 0.15439(18) 0.0179(6) Uani 1 1 d . . . . .
C29 C 1.0595(3) 0.1979(2) 0.25017(19) 0.0233(7) Uani 1 1 d . . . . .
H29 H 1.1228 0.2378 0.2992 0.028 Uiso 1 1 calc R U . . .
C30 C 1.1155(4) 0.1146(2) 0.2101(2) 0.0246(7) Uani 1 1 d . . . . .
H30 H 1.2156 0.0982 0.2303 0.029 Uiso 1 1 calc R U . . .
C31 C 1.0220(4) 0.0553(2) 0.1396(2) 0.0266(7) Uani 1 1 d . . . . .
H31 H 1.0571 -0.0032 0.1111 0.032 Uiso 1 1 calc R U . . .
C32 C 0.8776(4) 0.0821(2) 0.11109(19) 0.0220(7) Uani 1 1 d . . . . .
H32 H 0.8122 0.0426 0.0627 0.026 Uiso 1 1 calc R U . . .
C33 C 0.3884(3) 0.3771(2) 0.26250(19) 0.0209(6) Uani 1 1 d . . . . .
H33 H 0.2995 0.3737 0.2174 0.025 Uiso 1 1 calc R U . . .
C34 C 0.3844(3) 0.3936(2) 0.3508(2) 0.0231(7) Uani 1 1 d . . . . .
H34 H 0.2934 0.4031 0.3670 0.028 Uiso 1 1 calc R U . . .
C35 C 0.5152(3) 0.3960(2) 0.41460(19) 0.0212(6) Uani 1 1 d . . . . .
H35 H 0.5156 0.4053 0.4757 0.025 Uiso 1 1 calc R U . . .
C36 C 0.6454(3) 0.3847(2) 0.38830(18) 0.0186(6) Uani 1 1 d . . . . .
H36 H 0.7350 0.3869 0.4327 0.022 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.3928(5) 2_766 ?
Br1 Cu1 2.4495(5) . ?
Br2 Cu1 2.3265(4) . ?
Br2 Cu2 2.4086(5) . ?
Br3 Cu3 2.3143(5) . ?
Cu1 Br1 2.3928(5) 2_766 ?
Cu1 Cu1 2.7473(7) 2_766 ?
Cu1 Cu2 2.9197(5) . ?
Cu2 N3 1.980(2) . ?
Cu2 N2 2.027(2) . ?
Cu2 N1 2.353(2) . ?
Cu3 N5 2.174(2) . ?
Cu3 N6 2.201(2) . ?
Cu3 N4 2.209(2) . ?
O1 C4 1.383(3) . ?
O1 C5 1.385(3) . ?
N3 C1 1.345(4) . ?
N3 C36 1.353(3) . ?
N1 C3 1.425(3) . ?
N1 C2 1.469(3) . ?
N1 C27 1.478(4) . ?
N4 C6 1.452(3) . ?
N4 C12 1.484(4) . ?
N4 C8 1.499(4) . ?
N6 C7 1.470(4) . ?
N6 C16 1.493(4) . ?
N6 C9 1.494(3) . ?
N5 C10 1.481(3) . ?
N5 C11 1.488(4) . ?
N5 C13 1.505(3) . ?
N2 C29 1.343(4) . ?
N2 C28 1.344(4) . ?
C1 C33 1.395(4) . ?
C1 C2 1.517(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.391(4) . ?
C3 C26 1.396(4) . ?
C4 C23 1.395(4) . ?
C5 C6 1.388(4) . ?
C5 C22 1.405(4) . ?
C6 C19 1.390(4) . ?
C7 C8 1.518(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.531(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.531(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.512(4) . ?
C13 C15 1.533(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.518(4) . ?
C16 C18 1.537(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.402(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.456(4) . ?
C23 C24 1.393(4) . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.505(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C32 1.394(4) . ?
C29 C30 1.377(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.384(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Br1 Cu1 69.121(16) 2_766 . ?
Cu1 Br2 Cu2 76.115(15) . . ?
Br2 Cu1 Br1 131.52(2) . 2_766 ?
Br2 Cu1 Br1 117.274(18) . . ?
Br1 Cu1 Br1 110.878(16) 2_766 . ?
Br2 Cu1 Cu1 170.37(3) . 2_766 ?
Br1 Cu1 Cu1 56.412(15) 2_766 2_766 ?
Br1 Cu1 Cu1 54.466(15) . 2_766 ?
Br2 Cu1 Cu2 53.211(13) . . ?
Br1 Cu1 Cu2 132.631(18) 2_766 . ?
Br1 Cu1 Cu2 91.377(16) . . ?
Cu1 Cu1 Cu2 127.68(2) 2_766 . ?
N3 Cu2 N2 125.31(10) . . ?
N3 Cu2 N1 80.06(8) . . ?
N2 Cu2 N1 79.63(9) . . ?
N3 Cu2 Br2 125.28(7) . . ?
N2 Cu2 Br2 109.28(7) . . ?
N1 Cu2 Br2 115.99(6) . . ?
N3 Cu2 Cu1 90.88(7) . . ?
N2 Cu2 Cu1 124.91(7) . . ?
N1 Cu2 Cu1 153.49(6) . . ?
Br2 Cu2 Cu1 50.674(12) . . ?
N5 Cu3 N6 83.89(8) . . ?
N5 Cu3 N4 84.38(9) . . ?
N6 Cu3 N4 83.27(8) . . ?
N5 Cu3 Br3 136.58(6) . . ?
N6 Cu3 Br3 123.83(6) . . ?
N4 Cu3 Br3 127.41(6) . . ?
C4 O1 C5 106.1(2) . . ?
C1 N3 C36 118.0(2) . . ?
C1 N3 Cu2 118.36(18) . . ?
C36 N3 Cu2 123.64(19) . . ?
C3 N1 C2 115.8(2) . . ?
C3 N1 C27 115.5(2) . . ?
C2 N1 C27 111.2(2) . . ?
C3 N1 Cu2 110.78(16) . . ?
C2 N1 Cu2 104.10(15) . . ?
C27 N1 Cu2 97.31(16) . . ?
C6 N4 C12 115.6(2) . . ?
C6 N4 C8 108.5(2) . . ?
C12 N4 C8 112.4(2) . . ?
C6 N4 Cu3 113.86(17) . . ?
C12 N4 Cu3 99.56(16) . . ?
C8 N4 Cu3 106.54(16) . . ?
C7 N6 C16 111.2(2) . . ?
C7 N6 C9 111.2(2) . . ?
C16 N6 C9 114.4(2) . . ?
C7 N6 Cu3 102.48(16) . . ?
C16 N6 Cu3 109.59(17) . . ?
C9 N6 Cu3 107.18(16) . . ?
C10 N5 C11 111.6(2) . . ?
C10 N5 C13 111.5(2) . . ?
C11 N5 C13 110.5(2) . . ?
C10 N5 Cu3 102.78(17) . . ?
C11 N5 Cu3 106.19(15) . . ?
C13 N5 Cu3 114.06(16) . . ?
C29 N2 C28 118.7(3) . . ?
C29 N2 Cu2 125.5(2) . . ?
C28 N2 Cu2 115.06(19) . . ?
N3 C1 C33 121.5(2) . . ?
N3 C1 C2 119.5(2) . . ?
C33 C1 C2 118.9(3) . . ?
N1 C2 C1 113.8(2) . . ?
N1 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 C26 114.8(3) . . ?
C4 C3 N1 120.8(2) . . ?
C26 C3 N1 124.2(3) . . ?
O1 C4 C3 124.0(2) . . ?
O1 C4 C23 111.6(2) . . ?
C3 C4 C23 124.4(2) . . ?
O1 C5 C6 125.8(2) . . ?
O1 C5 C22 111.0(2) . . ?
C6 C5 C22 123.2(3) . . ?
C5 C6 C19 115.4(2) . . ?
C5 C6 N4 125.0(2) . . ?
C19 C6 N4 119.2(2) . . ?
N6 C7 C8 113.1(2) . . ?
N6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N6 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N4 C8 C7 113.0(2) . . ?
N4 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
N4 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N6 C9 C10 113.5(2) . . ?
N6 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N6 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N5 C10 C9 114.0(2) . . ?
N5 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
N5 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N5 C11 C12 113.7(2) . . ?
N5 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
N5 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N4 C12 C11 112.1(2) . . ?
N4 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
N4 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N5 C13 C14 111.5(2) . . ?
N5 C13 C15 114.1(2) . . ?
C14 C13 C15 110.8(2) . . ?
N5 C13 H13 106.6 . . ?
C14 C13 H13 106.6 . . ?
C15 C13 H13 106.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 C17 110.9(2) . . ?
N6 C16 C18 114.2(3) . . ?
C17 C16 C18 111.1(2) . . ?
N6 C16 H16 106.7 . . ?
C17 C16 H16 106.7 . . ?
C18 C16 H16 106.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C19 C20 122.2(3) . . ?
C6 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 118.1(3) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C21 C22 C5 119.8(3) . . ?
C21 C22 C23 134.6(2) . . ?
C5 C22 C23 105.6(2) . . ?
C24 C23 C4 119.5(3) . . ?
C24 C23 C22 134.8(3) . . ?
C4 C23 C22 105.7(2) . . ?
C25 C24 C23 117.5(3) . . ?
C25 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
C24 C25 C26 122.0(3) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C3 C26 C25 121.7(3) . . ?
C3 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
N1 C27 C28 111.2(2) . . ?
N1 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
N1 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
N2 C28 C32 121.6(3) . . ?
N2 C28 C27 116.5(3) . . ?
C32 C28 C27 121.8(3) . . ?
N2 C29 C30 122.9(3) . . ?
N2 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C29 C30 C31 118.4(3) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C32 C31 C30 119.4(3) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C28 119.0(3) . . ?
C31 C32 H32 120.5 . . ?
C28 C32 H32 120.5 . . ?
C34 C33 C1 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C1 C33 H33 120.1 . . ?
C35 C34 C33 118.6(3) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C36 C35 C34 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
N3 C36 C35 123.1(3) . . ?
N3 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?

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
C36 N3 C1 C33 1.8(4) . . . . ?
Cu2 N3 C1 C33 -177.3(2) . . . . ?
C36 N3 C1 C2 179.9(2) . . . . ?
Cu2 N3 C1 C2 0.8(3) . . . . ?
C3 N1 C2 C1 -142.5(2) . . . . ?
C27 N1 C2 C1 83.1(3) . . . . ?
Cu2 N1 C2 C1 -20.7(3) . . . . ?
N3 C1 C2 N1 16.0(4) . . . . ?
C33 C1 C2 N1 -165.9(3) . . . . ?
C2 N1 C3 C4 55.2(3) . . . . ?
C27 N1 C3 C4 -172.4(2) . . . . ?
Cu2 N1 C3 C4 -63.0(3) . . . . ?
C2 N1 C3 C26 -129.7(3) . . . . ?
C27 N1 C3 C26 2.8(4) . . . . ?
Cu2 N1 C3 C26 112.1(3) . . . . ?
C5 O1 C4 C3 179.0(3) . . . . ?
C5 O1 C4 C23 0.4(3) . . . . ?
C26 C3 C4 O1 -179.8(2) . . . . ?
N1 C3 C4 O1 -4.3(4) . . . . ?
C26 C3 C4 C23 -1.4(4) . . . . ?
N1 C3 C4 C23 174.2(2) . . . . ?
C4 O1 C5 C6 179.7(3) . . . . ?
C4 O1 C5 C22 -0.5(3) . . . . ?
O1 C5 C6 C19 -176.5(2) . . . . ?
C22 C5 C6 C19 3.7(4) . . . . ?
O1 C5 C6 N4 11.1(4) . . . . ?
C22 C5 C6 N4 -168.7(2) . . . . ?
C12 N4 C6 C5 -32.1(4) . . . . ?
C8 N4 C6 C5 95.1(3) . . . . ?
Cu3 N4 C6 C5 -146.5(2) . . . . ?
C12 N4 C6 C19 155.8(3) . . . . ?
C8 N4 C6 C19 -77.0(3) . . . . ?
Cu3 N4 C6 C19 41.4(3) . . . . ?
C16 N6 C7 C8 -165.0(2) . . . . ?
C9 N6 C7 C8 66.3(3) . . . . ?
Cu3 N6 C7 C8 -47.9(2) . . . . ?
C6 N4 C8 C7 99.8(3) . . . . ?
C12 N4 C8 C7 -131.2(2) . . . . ?
Cu3 N4 C8 C7 -23.1(3) . . . . ?
N6 C7 C8 N4 51.1(3) . . . . ?
C7 N6 C9 C10 -128.6(3) . . . . ?
C16 N6 C9 C10 104.4(3) . . . . ?
Cu3 N6 C9 C10 -17.4(3) . . . . ?
C11 N5 C10 C9 67.3(3) . . . . ?
C13 N5 C10 C9 -168.6(2) . . . . ?
Cu3 N5 C10 C9 -46.1(3) . . . . ?
N6 C9 C10 N5 45.3(3) . . . . ?
C10 N5 C11 C12 -131.5(2) . . . . ?
C13 N5 C11 C12 103.9(3) . . . . ?
Cu3 N5 C11 C12 -20.3(3) . . . . ?
C6 N4 C12 C11 -173.2(2) . . . . ?
C8 N4 C12 C11 61.6(3) . . . . ?
Cu3 N4 C12 C11 -50.8(2) . . . . ?
N5 C11 C12 N4 52.1(3) . . . . ?
C10 N5 C13 C14 74.2(3) . . . . ?
C11 N5 C13 C14 -161.2(2) . . . . ?
Cu3 N5 C13 C14 -41.7(3) . . . . ?
C10 N5 C13 C15 -52.4(3) . . . . ?
C11 N5 C13 C15 72.3(3) . . . . ?
Cu3 N5 C13 C15 -168.21(19) . . . . ?
C7 N6 C16 C17 173.7(2) . . . . ?
C9 N6 C16 C17 -59.3(3) . . . . ?
Cu3 N6 C16 C17 61.1(2) . . . . ?
C7 N6 C16 C18 -59.8(3) . . . . ?
C9 N6 C16 C18 67.2(3) . . . . ?
Cu3 N6 C16 C18 -172.38(19) . . . . ?
C5 C6 C19 C20 -4.7(4) . . . . ?
N4 C6 C19 C20 168.2(3) . . . . ?
C6 C19 C20 C21 1.7(4) . . . . ?
C19 C20 C21 C22 2.5(4) . . . . ?
C20 C21 C22 C5 -3.5(4) . . . . ?
C20 C21 C22 C23 176.7(3) . . . . ?
O1 C5 C22 C21 -179.5(2) . . . . ?
C6 C5 C22 C21 0.3(4) . . . . ?
O1 C5 C22 C23 0.3(3) . . . . ?
C6 C5 C22 C23 -179.8(3) . . . . ?
O1 C4 C23 C24 178.6(2) . . . . ?
C3 C4 C23 C24 0.0(4) . . . . ?
O1 C4 C23 C22 -0.2(3) . . . . ?
C3 C4 C23 C22 -178.8(3) . . . . ?
C21 C22 C23 C24 1.1(6) . . . . ?
C5 C22 C23 C24 -178.7(3) . . . . ?
C21 C22 C23 C4 179.7(3) . . . . ?
C5 C22 C23 C4 -0.1(3) . . . . ?
C4 C23 C24 C25 0.3(4) . . . . ?
C22 C23 C24 C25 178.8(3) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C4 C3 C26 C25 2.5(4) . . . . ?
N1 C3 C26 C25 -173.0(3) . . . . ?
C24 C25 C26 C3 -2.3(4) . . . . ?
C3 N1 C27 C28 71.5(3) . . . . ?
C2 N1 C27 C28 -154.0(2) . . . . ?
Cu2 N1 C27 C28 -45.7(2) . . . . ?
C29 N2 C28 C32 -0.2(4) . . . . ?
Cu2 N2 C28 C32 170.4(2) . . . . ?
C29 N2 C28 C27 178.2(2) . . . . ?
Cu2 N2 C28 C27 -11.3(3) . . . . ?
N1 C27 C28 N2 44.0(3) . . . . ?
N1 C27 C28 C32 -137.6(3) . . . . ?
C28 N2 C29 C30 0.8(4) . . . . ?
Cu2 N2 C29 C30 -168.7(2) . . . . ?
N2 C29 C30 C31 -1.1(5) . . . . ?
C29 C30 C31 C32 0.9(4) . . . . ?
C30 C31 C32 C28 -0.3(4) . . . . ?
N2 C28 C32 C31 -0.1(4) . . . . ?
C27 C28 C32 C31 -178.3(3) . . . . ?
N3 C1 C33 C34 -0.6(4) . . . . ?
C2 C1 C33 C34 -178.6(3) . . . . ?
C1 C33 C34 C35 -1.3(5) . . . . ?
C33 C34 C35 C36 1.7(5) . . . . ?
C1 N3 C36 C35 -1.4(4) . . . . ?
Cu2 N3 C36 C35 177.7(2) . . . . ?
C34 C35 C36 N3 -0.4(5) . . . . ?

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.078

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_t16_sl512_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1566565'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C62 H68 Cu2 N6 O P2, 2 (F6 P), C3 H6 O, C4 H10 O'
_chemical_formula_sum            'C69 H84 Cu2 F12 N6 O3 P4'
_chemical_formula_weight         1524.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   15.353(8)
_cell_length_b                   15.932(6)
_cell_length_c                   16.247(7)
_cell_angle_alpha                98.83(5)
_cell_angle_beta                 115.99(4)
_cell_angle_gamma                93.96(5)
_cell_volume                     3488(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9132
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.99

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             1580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.784
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100200
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.490
_diffrn_reflns_theta_max         26.198
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13829
_reflns_number_gt                10302
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+9.0072P] 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         13829
_refine_ls_number_parameters     867
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42026(3) 0.23749(3) 0.78109(3) 0.02046(11) Uani 1 1 d . . . . .
C1 C 0.2254(3) 0.1356(2) 0.6642(3) 0.0246(8) Uani 1 1 d . . . . .
H1A H 0.1794 0.0811 0.6308 0.030 Uiso 1 1 calc R U . . .
H1B H 0.1969 0.1811 0.6300 0.030 Uiso 1 1 calc R U . . .
N1 N 0.3203(2) 0.12579(18) 0.6629(2) 0.0208(6) Uani 1 1 d . . . . .
O1 O 0.50175(17) 0.07726(14) 0.65678(16) 0.0191(5) Uani 1 1 d . . . . .
F1 F 0.4844(3) 0.5804(2) 0.7301(2) 0.0743(11) Uani 1 1 d . . . . .
P1 P 0.57193(6) 0.25567(6) 0.88829(6) 0.01863(19) Uani 1 1 d . . . . .
P4 P 1.00464(7) 0.11180(7) 0.35558(7) 0.0271(2) Uani 1 1 d . . . . .
C4 C 0.1775(3) 0.1536(3) 0.8753(3) 0.0337(9) Uani 1 1 d . . . . .
H4 H 0.1293 0.1332 0.8923 0.040 Uiso 1 1 calc R U . . .
N4 N 0.6621(2) 0.12352(18) 0.5937(2) 0.0214(6) Uani 1 1 d . . . . .
F4 F 0.5032(2) 0.7097(2) 0.6942(2) 0.0746(7) Uani 1 1 d . . . . .
P3 P 0.56760(8) 0.66028(6) 0.77090(8) 0.0309(2) Uani 1 1 d . . . . .
O3 O 1.1587(3) 0.5423(2) 0.5708(3) 0.0608(10) Uani 1 1 d . . . . .
C3 C 0.1645(3) 0.1277(2) 0.7854(3) 0.0283(8) Uani 1 1 d . . . . .
H3 H 0.1077 0.0894 0.7399 0.034 Uiso 1 1 calc R U . . .
N3 N 0.3778(2) 0.29390(19) 0.6681(2) 0.0234(7) Uani 1 1 d . . . . .
F3 F 0.6354(2) 0.6090(2) 0.8433(2) 0.0746(7) Uani 1 1 d . . . . .
F7 F 1.0576(2) 0.02864(18) 0.36177(19) 0.0515(7) Uani 1 1 d . . . . .
C7 C 0.3168(3) 0.1472(2) 0.5761(2) 0.0221(7) Uani 1 1 d . . . . .
H7A H 0.2524 0.1215 0.5229 0.027 Uiso 1 1 calc R U . . .
H7B H 0.3681 0.1216 0.5640 0.027 Uiso 1 1 calc R U . . .
F6 F 0.6068(3) 0.6218(2) 0.6992(3) 0.0959(14) Uani 1 1 d . . . . .
N6 N 0.8348(2) 0.2300(2) 0.5974(2) 0.0251(7) Uani 1 1 d . . . . .
C6 C 0.3282(3) 0.2380(2) 0.9122(3) 0.0277(8) Uani 1 1 d . . . . .
H6 H 0.3853 0.2767 0.9565 0.033 Uiso 1 1 calc R U . . .
F5 F 0.6552(2) 0.7387(2) 0.8132(2) 0.0720(10) Uani 1 1 d . . . . .
C5 C 0.2609(3) 0.2094(3) 0.9411(3) 0.0329(9) Uani 1 1 d . . . . .
H5 H 0.2715 0.2274 1.0037 0.040 Uiso 1 1 calc R U . . .
N5 N 0.6698(2) 0.30948(19) 0.5894(2) 0.0231(6) Uani 1 1 d . . . . .
F8 F 0.92467(19) 0.06641(16) 0.25219(17) 0.0459(7) Uani 1 1 d . . . . .
C8 C 0.3323(3) 0.2426(2) 0.5823(3) 0.0239(8) Uani 1 1 d . . . . .
F9 F 0.9381(2) 0.07106(19) 0.3964(2) 0.0534(7) Uani 1 1 d . . . . .
C9 C 0.3039(3) 0.2744(3) 0.5015(3) 0.0392(10) Uani 1 1 d . . . . .
H9 H 0.2713 0.2367 0.4420 0.047 Uiso 1 1 calc R U . . .
F10 F 1.0705(2) 0.15126(18) 0.3137(2) 0.0588(8) Uani 1 1 d . . . . .
C10 C 0.3235(4) 0.3613(3) 0.5082(3) 0.0501(13) Uani 1 1 d . . . . .
H10 H 0.3062 0.3842 0.4534 0.060 Uiso 1 1 calc R U . . .
F11 F 0.9506(2) 0.19384(17) 0.3480(2) 0.0558(8) Uani 1 1 d . . . . .
C11 C 0.3686(4) 0.4151(3) 0.5954(3) 0.0428(11) Uani 1 1 d . . . . .
H11 H 0.3812 0.4755 0.6015 0.051 Uiso 1 1 calc R U . . .
F12 F 1.08463(18) 0.1575(2) 0.45798(17) 0.0520(7) Uani 1 1 d . . . . .
C12 C 0.3947(3) 0.3796(2) 0.6730(3) 0.0299(9) Uani 1 1 d . . . . .
H12 H 0.4261 0.4167 0.7329 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3564(3) 0.0470(2) 0.6835(2) 0.0208(7) Uani 1 1 d . . . . .
C14 C 0.3088(3) -0.0146(2) 0.7095(3) 0.0258(8) Uani 1 1 d . . . . .
H14 H 0.2486 -0.0054 0.7102 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3475(3) -0.0891(2) 0.7344(3) 0.0292(9) Uani 1 1 d . . . . .
H15 H 0.3131 -0.1292 0.7515 0.035 Uiso 1 1 calc R U . . .
C17 C 0.4826(3) -0.0460(2) 0.7079(2) 0.0215(7) Uani 1 1 d . . . . .
C16 C 0.4346(3) -0.1056(2) 0.7347(3) 0.0269(8) Uani 1 1 d . . . . .
H16 H 0.4611 -0.1558 0.7525 0.032 Uiso 1 1 calc R U . . .
C19 C 0.5780(3) 0.0314(2) 0.6614(2) 0.0202(7) Uani 1 1 d . . . . .
C18 C 0.4437(3) 0.0276(2) 0.6837(2) 0.0208(7) Uani 1 1 d . . . . .
C21 C 0.6372(3) -0.1012(2) 0.7064(2) 0.0251(8) Uani 1 1 d . . . . .
H21 H 0.6316 -0.1521 0.7286 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5704(3) -0.0435(2) 0.6948(2) 0.0225(8) Uani 1 1 d . . . . .
C22 C 0.7117(3) -0.0802(2) 0.6840(3) 0.0261(8) Uani 1 1 d . . . . .
H22 H 0.7598 -0.1169 0.6923 0.031 Uiso 1 1 calc R U . . .
C24 C 0.6509(3) 0.0517(2) 0.6342(2) 0.0218(7) Uani 1 1 d . . . . .
C23 C 0.7182(3) -0.0064(2) 0.6496(2) 0.0248(8) Uani 1 1 d . . . . .
H23 H 0.7713 0.0053 0.6357 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5719(3) 0.1649(2) 0.5551(3) 0.0238(8) Uani 1 1 d . . . . .
H25A H 0.5524 0.1820 0.6051 0.029 Uiso 1 1 calc R U . . .
H25B H 0.5179 0.1223 0.5043 0.029 Uiso 1 1 calc R U . . .
C27 C 0.6305(3) 0.3800(2) 0.6296(3) 0.0261(8) Uani 1 1 d . . . . .
H27 H 0.5796 0.3514 0.6432 0.031 Uiso 1 1 calc R U . . .
C26 C 0.5858(3) 0.2437(2) 0.5171(3) 0.0254(8) Uani 1 1 d . . . . .
H26A H 0.5978 0.2258 0.4624 0.030 Uiso 1 1 calc R U . . .
H26B H 0.5249 0.2697 0.4958 0.030 Uiso 1 1 calc R U . . .
C28 C 0.7091(3) 0.4330(2) 0.7219(3) 0.0306(9) Uani 1 1 d . . . . .
H28A H 0.7602 0.4629 0.7115 0.046 Uiso 1 1 calc R U . . .
H28B H 0.7380 0.3951 0.7657 0.046 Uiso 1 1 calc R U . . .
H28C H 0.6797 0.4754 0.7481 0.046 Uiso 1 1 calc R U . . .
C29 C 0.5801(3) 0.4379(3) 0.5620(3) 0.0379(10) Uani 1 1 d . . . . .
H29A H 0.5334 0.4024 0.5013 0.057 Uiso 1 1 calc R U . . .
H29B H 0.6294 0.4738 0.5543 0.057 Uiso 1 1 calc R U . . .
H29C H 0.5451 0.4747 0.5870 0.057 Uiso 1 1 calc R U . . .
Cu2 Cu 0.77054(3) 0.24472(3) 0.68937(3) 0.01995(11) Uani 1 1 d . . . . .
O2 O 1.0671(3) 0.4462(3) 0.2236(4) 0.0803(13) Uani 1 1 d . . . . .
C2 C 0.2356(3) 0.1584(2) 0.7623(3) 0.0229(8) Uani 1 1 d . . . . .
N2 N 0.3167(2) 0.21361(19) 0.8244(2) 0.0249(7) Uani 1 1 d . . . . .
F2 F 0.5284(3) 0.6999(2) 0.8394(2) 0.0803(11) Uani 1 1 d . . . . .
P2 P 0.83808(6) 0.24360(6) 0.83780(6) 0.02018(19) Uani 1 1 d . . . . .
C30 C 0.7304(3) 0.3442(3) 0.5474(3) 0.0304(9) Uani 1 1 d . . . . .
H30A H 0.7779 0.3944 0.5925 0.037 Uiso 1 1 calc R U . . .
H30B H 0.6870 0.3642 0.4905 0.037 Uiso 1 1 calc R U . . .
C31 C 0.7856(3) 0.2781(3) 0.5218(3) 0.0304(9) Uani 1 1 d . . . . .
H31A H 0.7393 0.2369 0.4641 0.036 Uiso 1 1 calc R U . . .
H31B H 0.8356 0.3075 0.5087 0.036 Uiso 1 1 calc R U . . .
C32 C 0.9444(3) 0.2572(3) 0.6482(3) 0.0329(9) Uani 1 1 d . . . . .
H32 H 0.9701 0.2289 0.7033 0.039 Uiso 1 1 calc R U . . .
C33 C 0.9697(3) 0.3538(3) 0.6861(3) 0.0385(10) Uani 1 1 d . . . . .
H33A H 0.9558 0.3838 0.6344 0.058 Uiso 1 1 calc R U . . .
H33B H 1.0395 0.3685 0.7309 0.058 Uiso 1 1 calc R U . . .
H33C H 0.9302 0.3714 0.7176 0.058 Uiso 1 1 calc R U . . .
C34 C 0.9971(3) 0.2294(3) 0.5901(3) 0.0406(11) Uani 1 1 d . . . . .
H34A H 0.9893 0.1665 0.5753 0.061 Uiso 1 1 calc R U . . .
H34B H 1.0670 0.2529 0.6257 0.061 Uiso 1 1 calc R U . . .
H34C H 0.9689 0.2509 0.5318 0.061 Uiso 1 1 calc R U . . .
C35 C 0.8095(3) 0.1355(2) 0.5604(3) 0.0281(8) Uani 1 1 d . . . . .
H35A H 0.8493 0.1060 0.6106 0.034 Uiso 1 1 calc R U . . .
H35B H 0.8270 0.1212 0.5086 0.034 Uiso 1 1 calc R U . . .
C36 C 0.7015(3) 0.1016(2) 0.5250(2) 0.0264(8) Uani 1 1 d . . . . .
H36A H 0.6627 0.1245 0.4687 0.032 Uiso 1 1 calc R U . . .
H36B H 0.6915 0.0382 0.5056 0.032 Uiso 1 1 calc R U . . .
C37 C 0.6042(3) 0.3597(2) 0.9684(2) 0.0221(7) Uani 1 1 d . . . . .
C38 C 0.5879(3) 0.3650(2) 1.0474(3) 0.0243(8) Uani 1 1 d . . . . .
H38 H 0.5683 0.3141 1.0626 0.029 Uiso 1 1 calc R U . . .
C39 C 0.6002(3) 0.4441(2) 1.1033(3) 0.0309(9) Uani 1 1 d . . . . .
H39 H 0.5872 0.4476 1.1556 0.037 Uiso 1 1 calc R U . . .
C40 C 0.6315(3) 0.5184(3) 1.0827(3) 0.0362(10) Uani 1 1 d . . . . .
H40 H 0.6420 0.5726 1.1222 0.043 Uiso 1 1 calc R U . . .
C41 C 0.6473(3) 0.5135(3) 1.0054(3) 0.0370(10) Uani 1 1 d . . . . .
H41 H 0.6682 0.5646 0.9914 0.044 Uiso 1 1 calc R U . . .
C42 C 0.6329(3) 0.4348(2) 0.9475(3) 0.0274(8) Uani 1 1 d . . . . .
H42 H 0.6428 0.4324 0.8935 0.033 Uiso 1 1 calc R U . . .
C43 C 0.6143(3) 0.1787(2) 0.9641(2) 0.0203(7) Uani 1 1 d . . . . .
C44 C 0.6994(3) 0.1980(2) 1.0490(2) 0.0246(8) Uani 1 1 d . . . . .
H44 H 0.7322 0.2556 1.0737 0.029 Uiso 1 1 calc R U . . .
C45 C 0.7368(3) 0.1345(3) 1.0979(3) 0.0300(9) Uani 1 1 d . . . . .
H45 H 0.7953 0.1483 1.1554 0.036 Uiso 1 1 calc R U . . .
C46 C 0.6884(3) 0.0503(3) 1.0625(3) 0.0361(10) Uani 1 1 d . . . . .
H46 H 0.7144 0.0065 1.0956 0.043 Uiso 1 1 calc R U . . .
C47 C 0.6025(3) 0.0301(3) 0.9791(3) 0.0357(10) Uani 1 1 d . . . . .
H47 H 0.5693 -0.0273 0.9555 0.043 Uiso 1 1 calc R U . . .
C48 C 0.5651(3) 0.0939(2) 0.9301(3) 0.0280(8) Uani 1 1 d . . . . .
H48 H 0.5058 0.0801 0.8733 0.034 Uiso 1 1 calc R U . . .
C49 C 0.6571(2) 0.2544(2) 0.8359(2) 0.0207(7) Uani 1 1 d . . . . .
H49A H 0.6480 0.1951 0.8012 0.025 Uiso 1 1 calc R U . . .
H49B H 0.6361 0.2915 0.7892 0.025 Uiso 1 1 calc R U . . .
C50 C 0.7673(2) 0.2825(2) 0.8992(2) 0.0206(7) Uani 1 1 d . . . . .
H50A H 0.7871 0.2591 0.9568 0.025 Uiso 1 1 calc R U . . .
H50B H 0.7818 0.3460 0.9176 0.025 Uiso 1 1 calc R U . . .
C51 C 0.9591(3) 0.3076(3) 0.9140(3) 0.0282(9) Uani 1 1 d . . . . .
C52 C 1.0341(3) 0.2782(3) 0.9830(3) 0.0377(10) Uani 1 1 d . . . . .
H52 H 1.0249 0.2217 0.9927 0.045 Uiso 1 1 calc R U . . .
C53 C 1.1241(3) 0.3323(4) 1.0387(3) 0.0514(13) Uani 1 1 d . . . . .
H53 H 1.1757 0.3121 1.0862 0.062 Uiso 1 1 calc R U . . .
C54 C 1.1382(3) 0.4139(3) 1.0252(4) 0.0498(14) Uani 1 1 d . . . . .
H54 H 1.1995 0.4498 1.0632 0.060 Uiso 1 1 calc R U . . .
C55 C 1.0649(3) 0.4439(3) 0.9577(4) 0.0482(12) Uani 1 1 d . . . . .
H55 H 1.0751 0.5007 0.9489 0.058 Uiso 1 1 calc R U . . .
C56 C 0.9754(3) 0.3918(3) 0.9019(3) 0.0370(10) Uani 1 1 d . . . . .
H56 H 0.9245 0.4131 0.8549 0.044 Uiso 1 1 calc R U . . .
C57 C 0.8567(3) 0.1361(2) 0.8613(2) 0.0227(7) Uani 1 1 d . . . . .
C58 C 0.8130(3) 0.0933(3) 0.9060(3) 0.0284(8) Uani 1 1 d . . . . .
H58 H 0.7688 0.1196 0.9243 0.034 Uiso 1 1 calc R U . . .
C59 C 0.8337(3) 0.0130(3) 0.9238(3) 0.0341(9) Uani 1 1 d . . . . .
H59 H 0.8033 -0.0156 0.9538 0.041 Uiso 1 1 calc R U . . .
C60 C 0.8981(3) -0.0259(3) 0.8984(3) 0.0344(9) Uani 1 1 d . . . . .
H60 H 0.9127 -0.0808 0.9116 0.041 Uiso 1 1 calc R U . . .
C61 C 0.9421(3) 0.0154(3) 0.8531(3) 0.0317(9) Uani 1 1 d . . . . .
H61 H 0.9869 -0.0109 0.8358 0.038 Uiso 1 1 calc R U . . .
C62 C 0.9196(3) 0.0952(2) 0.8337(2) 0.0269(8) Uani 1 1 d . . . . .
H62 H 0.9476 0.1224 0.8010 0.032 Uiso 1 1 calc R U . . .
C63 C 1.1363(5) 0.3175(4) 0.2517(4) 0.0683(16) Uani 1 1 d . . . . .
H63A H 1.1247 0.2683 0.2020 0.102 Uiso 1 1 calc R U . . .
H63B H 1.1397 0.2969 0.3067 0.102 Uiso 1 1 calc R U . . .
H63C H 1.1983 0.3536 0.2685 0.102 Uiso 1 1 calc R U . . .
C64 C 1.0531(4) 0.3697(4) 0.2176(4) 0.0605(15) Uani 1 1 d . . . . .
C65 C 0.9529(4) 0.3213(5) 0.1775(4) 0.0725(18) Uani 1 1 d . . . . .
H65A H 0.9048 0.3606 0.1568 0.109 Uiso 1 1 calc R U . . .
H65B H 0.9455 0.2947 0.2251 0.109 Uiso 1 1 calc R U . . .
H65C H 0.9419 0.2764 0.1239 0.109 Uiso 1 1 calc R U . . .
C66 C 1.0809(5) 0.4225(5) 0.4400(5) 0.085(2) Uani 1 1 d . . . . .
H66A H 1.0284 0.4548 0.4075 0.128 Uiso 1 1 calc R U . . .
H66B H 1.0556 0.3608 0.4201 0.128 Uiso 1 1 calc R U . . .
H66C H 1.1350 0.4344 0.4247 0.128 Uiso 1 1 calc R U . . .
C67 C 1.1174(5) 0.4494(4) 0.5438(5) 0.0746(18) Uani 1 1 d . . . . .
H67A H 1.0629 0.4398 0.5600 0.089 Uiso 1 1 calc R U . . .
H67B H 1.1686 0.4154 0.5774 0.089 Uiso 1 1 calc R U . . .
C68 C 1.2002(5) 0.5680(4) 0.6680(4) 0.0687(16) Uani 1 1 d . . . . .
H68A H 1.2545 0.5355 0.6978 0.082 Uiso 1 1 calc R U . . .
H68B H 1.1502 0.5554 0.6892 0.082 Uiso 1 1 calc R U . . .
C69 C 1.2385(5) 0.6626(4) 0.6970(4) 0.0593(14) Uani 1 1 d . . . . .
H69A H 1.2863 0.6752 0.6739 0.089 Uiso 1 1 calc R U . . .
H69B H 1.2703 0.6796 0.7654 0.089 Uiso 1 1 calc R U . . .
H69C H 1.1840 0.6948 0.6705 0.089 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.035(3) . ?
Cu1 N2 2.035(3) . ?
Cu1 P1 2.1765(19) . ?
Cu1 N1 2.280(3) . ?
C1 N1 1.485(5) . ?
C1 C2 1.515(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N1 C13 1.434(5) . ?
N1 C7 1.480(5) . ?
O1 C18 1.401(4) . ?
O1 C19 1.404(4) . ?
F1 P3 1.569(3) . ?
P1 C43 1.821(4) . ?
P1 C37 1.828(4) . ?
P1 C49 1.847(4) . ?
P4 F10 1.589(3) . ?
P4 F11 1.588(3) . ?
P4 F12 1.587(3) . ?
P4 F9 1.594(3) . ?
P4 F7 1.595(3) . ?
P4 F8 1.596(3) . ?
C4 C3 1.376(6) . ?
C4 C5 1.388(6) . ?
C4 H4 0.9500 . ?
N4 C24 1.440(5) . ?
N4 C25 1.495(5) . ?
N4 C36 1.496(5) . ?
N4 Cu2 2.298(3) . ?
F4 P3 1.575(3) . ?
P3 F2 1.557(3) . ?
P3 F3 1.574(3) . ?
P3 F5 1.592(3) . ?
P3 F6 1.594(4) . ?
O3 C68 1.397(7) . ?
O3 C67 1.488(7) . ?
C3 C2 1.383(5) . ?
C3 H3 0.9500 . ?
N3 C8 1.348(5) . ?
N3 C12 1.355(5) . ?
C7 C8 1.503(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N6 C31 1.490(5) . ?
N6 C35 1.488(5) . ?
N6 C32 1.508(5) . ?
N6 Cu2 2.117(3) . ?
C6 N2 1.349(5) . ?
C6 C5 1.385(5) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
N5 C30 1.495(5) . ?
N5 C26 1.500(5) . ?
N5 C27 1.506(5) . ?
N5 Cu2 2.151(3) . ?
C8 C9 1.380(6) . ?
C9 C10 1.373(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.396(5) . ?
C13 C14 1.405(5) . ?
C14 C15 1.401(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(6) . ?
C15 H15 0.9500 . ?
C17 C18 1.385(5) . ?
C17 C16 1.395(5) . ?
C17 C20 1.451(5) . ?
C16 H16 0.9500 . ?
C19 C20 1.403(5) . ?
C19 C24 1.407(5) . ?
C21 C22 1.380(5) . ?
C21 C20 1.395(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(5) . ?
C22 H22 0.9500 . ?
C24 C23 1.401(5) . ?
C23 H23 0.9500 . ?
C25 C26 1.522(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27 C28 1.517(5) . ?
C27 C29 1.524(5) . ?
C27 H27 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Cu2 P2 2.1714(16) . ?
O2 C64 1.205(7) . ?
C2 N2 1.348(5) . ?
P2 C57 1.825(4) . ?
P2 C51 1.833(4) . ?
P2 C50 1.847(3) . ?
C30 C31 1.516(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.522(6) . ?
C32 C34 1.528(5) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.522(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.388(5) . ?
C37 C38 1.404(5) . ?
C38 C39 1.383(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.372(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.392(5) . ?
C43 C48 1.401(5) . ?
C44 C45 1.382(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.533(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.381(6) . ?
C51 C56 1.407(6) . ?
C52 C53 1.403(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.370(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.361(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.392(5) . ?
C57 C58 1.399(5) . ?
C58 C59 1.382(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.378(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.397(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.386(6) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.516(9) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.480(8) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.503(9) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.503(8) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?

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
N3 Cu1 N2 115.70(13) . . ?
N3 Cu1 P1 122.43(10) . . ?
N2 Cu1 P1 115.79(10) . . ?
N3 Cu1 N1 78.54(12) . . ?
N2 Cu1 N1 80.77(12) . . ?
P1 Cu1 N1 133.61(9) . . ?
N1 C1 C2 112.9(3) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C13 N1 C7 114.7(3) . . ?
C13 N1 C1 115.7(3) . . ?
C7 N1 C1 109.4(3) . . ?
C13 N1 Cu1 109.5(2) . . ?
C7 N1 Cu1 106.1(2) . . ?
C1 N1 Cu1 100.1(2) . . ?
C18 O1 C19 106.2(3) . . ?
C43 P1 C37 104.72(17) . . ?
C43 P1 C49 101.68(17) . . ?
C37 P1 C49 106.90(17) . . ?
C43 P1 Cu1 120.46(13) . . ?
C37 P1 Cu1 110.86(13) . . ?
C49 P1 Cu1 111.13(12) . . ?
F10 P4 F11 90.75(18) . . ?
F10 P4 F12 89.81(17) . . ?
F11 P4 F12 89.80(17) . . ?
F10 P4 F9 179.21(16) . . ?
F11 P4 F9 89.71(18) . . ?
F12 P4 F9 90.83(16) . . ?
F10 P4 F7 89.37(17) . . ?
F11 P4 F7 179.13(18) . . ?
F12 P4 F7 91.06(17) . . ?
F9 P4 F7 90.15(17) . . ?
F10 P4 F8 89.67(17) . . ?
F11 P4 F8 90.06(16) . . ?
F12 P4 F8 179.46(18) . . ?
F9 P4 F8 89.69(16) . . ?
F7 P4 F8 89.08(15) . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C24 N4 C25 113.4(3) . . ?
C24 N4 C36 112.2(3) . . ?
C25 N4 C36 112.6(3) . . ?
C24 N4 Cu2 119.0(2) . . ?
C25 N4 Cu2 97.8(2) . . ?
C36 N4 Cu2 100.5(2) . . ?
F2 P3 F1 90.9(2) . . ?
F2 P3 F3 92.0(2) . . ?
F1 P3 F3 88.7(2) . . ?
F2 P3 F4 91.8(2) . . ?
F1 P3 F4 91.9(2) . . ?
F3 P3 F4 176.1(2) . . ?
F2 P3 F5 90.4(2) . . ?
F1 P3 F5 177.7(2) . . ?
F3 P3 F5 89.42(18) . . ?
F4 P3 F5 89.98(18) . . ?
F2 P3 F6 178.4(2) . . ?
F1 P3 F6 89.7(2) . . ?
F3 P3 F6 89.5(2) . . ?
F4 P3 F6 86.6(2) . . ?
F5 P3 F6 89.1(2) . . ?
C68 O3 C67 108.8(5) . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C8 N3 C12 117.5(3) . . ?
C8 N3 Cu1 118.0(2) . . ?
C12 N3 Cu1 124.5(3) . . ?
N1 C7 C8 112.1(3) . . ?
N1 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C31 N6 C35 111.2(3) . . ?
C31 N6 C32 112.3(3) . . ?
C35 N6 C32 111.0(3) . . ?
C31 N6 Cu2 108.7(2) . . ?
C35 N6 Cu2 101.0(2) . . ?
C32 N6 Cu2 112.0(2) . . ?
N2 C6 C5 123.3(3) . . ?
N2 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C6 C5 C4 117.7(4) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.2 . . ?
C30 N5 C26 110.4(3) . . ?
C30 N5 C27 111.3(3) . . ?
C26 N5 C27 109.2(3) . . ?
C30 N5 Cu2 102.2(2) . . ?
C26 N5 Cu2 108.3(2) . . ?
C27 N5 Cu2 115.3(2) . . ?
N3 C8 C9 122.3(3) . . ?
N3 C8 C7 117.9(3) . . ?
C9 C8 C7 119.7(3) . . ?
C10 C9 C8 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
N3 C12 C11 122.9(4) . . ?
N3 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C18 C13 C14 114.9(3) . . ?
C18 C13 N1 122.6(3) . . ?
C14 C13 N1 122.4(3) . . ?
C15 C14 C13 121.9(4) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 121.5(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 C20 106.3(3) . . ?
C16 C17 C20 133.4(3) . . ?
C15 C16 C17 117.8(4) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 H16 121.1 . . ?
C20 C19 O1 109.8(3) . . ?
C20 C19 C24 122.5(3) . . ?
O1 C19 C24 127.7(3) . . ?
C17 C18 C13 123.8(3) . . ?
C17 C18 O1 111.0(3) . . ?
C13 C18 O1 125.2(3) . . ?
C22 C21 C20 116.3(3) . . ?
C22 C21 H21 121.8 . . ?
C20 C21 H21 121.8 . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 C17 131.5(3) . . ?
C19 C20 C17 106.6(3) . . ?
C21 C22 C23 121.6(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C23 C24 C19 113.8(3) . . ?
C23 C24 N4 118.9(3) . . ?
C19 C24 N4 127.3(3) . . ?
C22 C23 C24 123.8(4) . . ?
C22 C23 H23 118.1 . . ?
C24 C23 H23 118.1 . . ?
N4 C25 C26 113.2(3) . . ?
N4 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
N4 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
N5 C27 C28 111.9(3) . . ?
N5 C27 C29 113.4(3) . . ?
C28 C27 C29 110.6(3) . . ?
N5 C27 H27 106.9 . . ?
C28 C27 H27 106.9 . . ?
C29 C27 H27 106.9 . . ?
N5 C26 C25 111.9(3) . . ?
N5 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
N5 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
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 . . ?
N6 Cu2 N5 84.55(13) . . ?
N6 Cu2 P2 128.16(10) . . ?
N5 Cu2 P2 140.98(9) . . ?
N6 Cu2 N4 86.23(12) . . ?
N5 Cu2 N4 83.67(12) . . ?
P2 Cu2 N4 115.22(9) . . ?
N2 C2 C3 122.4(3) . . ?
N2 C2 C1 115.2(3) . . ?
C3 C2 C1 122.2(3) . . ?
C6 N2 C2 117.7(3) . . ?
C6 N2 Cu1 125.8(3) . . ?
C2 N2 Cu1 115.8(2) . . ?
C57 P2 C51 102.82(19) . . ?
C57 P2 C50 104.53(17) . . ?
C51 P2 C50 101.10(16) . . ?
C57 P2 Cu2 112.74(13) . . ?
C51 P2 Cu2 118.90(14) . . ?
C50 P2 Cu2 114.93(13) . . ?
N5 C30 C31 112.6(3) . . ?
N5 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
N5 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
N6 C31 C30 112.6(3) . . ?
N6 C31 H31A 109.1 . . ?
C30 C31 H31A 109.1 . . ?
N6 C31 H31B 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
N6 C32 C33 110.6(3) . . ?
N6 C32 C34 114.1(3) . . ?
C33 C32 C34 110.6(4) . . ?
N6 C32 H32 107.0 . . ?
C33 C32 H32 107.0 . . ?
C34 C32 H32 107.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 C36 113.5(3) . . ?
N6 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
N6 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
N4 C36 C35 115.2(3) . . ?
N4 C36 H36A 108.5 . . ?
C35 C36 H36A 108.5 . . ?
N4 C36 H36B 108.5 . . ?
C35 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C42 C37 C38 118.9(3) . . ?
C42 C37 P1 121.9(3) . . ?
C38 C37 P1 118.7(3) . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 120.0(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.7(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 120.2(4) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C48 118.8(3) . . ?
C44 C43 P1 122.8(3) . . ?
C48 C43 P1 118.0(3) . . ?
C45 C44 C43 120.9(4) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C44 119.7(4) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 120.3(4) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C48 120.0(4) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C43 120.3(4) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C50 C49 P1 119.5(2) . . ?
C50 C49 H49A 107.4 . . ?
P1 C49 H49A 107.4 . . ?
C50 C49 H49B 107.4 . . ?
P1 C49 H49B 107.4 . . ?
H49A C49 H49B 107.0 . . ?
C49 C50 P2 110.5(2) . . ?
C49 C50 H50A 109.6 . . ?
P2 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
P2 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C52 C51 C56 118.6(4) . . ?
C52 C51 P2 123.7(3) . . ?
C56 C51 P2 117.7(3) . . ?
C51 C52 C53 119.7(5) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 120.6(5) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C55 C54 C53 120.4(4) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 120.1(5) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.7(5) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C62 C57 C58 118.4(4) . . ?
C62 C57 P2 117.3(3) . . ?
C58 C57 P2 124.4(3) . . ?
C59 C58 C57 120.6(4) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 120.5(4) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C59 C60 C61 119.9(4) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 C60 119.4(4) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C61 C62 C57 121.2(4) . . ?
C61 C62 H62 119.4 . . ?
C57 C62 H62 119.4 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O2 C64 C65 121.6(6) . . ?
O2 C64 C63 122.4(6) . . ?
C65 C64 C63 116.0(5) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O3 C67 C66 107.3(6) . . ?
O3 C67 H67A 110.3 . . ?
C66 C67 H67A 110.3 . . ?
O3 C67 H67B 110.3 . . ?
C66 C67 H67B 110.3 . . ?
H67A C67 H67B 108.5 . . ?
O3 C68 C69 110.0(5) . . ?
O3 C68 H68A 109.7 . . ?
C69 C68 H68A 109.7 . . ?
O3 C68 H68B 109.7 . . ?
C69 C68 H68B 109.7 . . ?
H68A C68 H68B 108.2 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?

_refine_diff_density_max         1.641
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.087

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_sl328
_database_code_depnum_ccdc_archive 'CCDC 1566566'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H52 Cu2 F12 N8 O P2'
_chemical_formula_sum            'C41 H52 Cu2 F12 N8 O P2'
_chemical_formula_weight         1089.92

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   14.2462(9)
_cell_length_b                   9.2140(5)
_cell_length_c                   35.166(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.872(2)
_cell_angle_gamma                90
_cell_volume                     4591.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9748
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.37

_exptl_crystal_description       plate
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             2232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.088
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85974
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.210
_diffrn_reflns_theta_max         25.388
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8436
_reflns_number_gt                7063
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_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)+(0.0242P)²+7.7716P] 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         8436
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Cu2 Cu 0.48609(2) 0.27979(3) 0.18665(2) 0.01969(8) Uani 1 1 d . . . . .
Cu1 Cu 0.93450(2) 0.28508(3) 0.06906(2) 0.02060(8) Uani 1 1 d . . . . .
O1 O 0.71284(11) 0.17584(18) 0.07329(4) 0.0177(4) Uani 1 1 d . . . . .
N2 N 0.99927(13) 0.2432(2) 0.02279(5) 0.0171(4) Uani 1 1 d . . . . .
N1 N 0.81186(13) 0.3394(2) 0.02150(5) 0.0170(4) Uani 1 1 d . . . . .
N4 N 0.60639(14) 0.3211(2) 0.15699(5) 0.0187(4) Uani 1 1 d . . . . .
N6 N 0.40476(14) 0.3694(2) 0.13796(5) 0.0185(4) Uani 1 1 d . . . . .
N5 N 0.50264(15) 0.4977(2) 0.20649(6) 0.0217(5) Uani 1 1 d . . . . .
N999 N 0.44692(15) 0.1173(2) 0.21200(6) 0.0222(5) Uani 1 1 d . . . . .
N3 N 0.88847(14) 0.4796(2) 0.08812(6) 0.0204(5) Uani 1 1 d . . . . .
N8 N 0.93822(16) 0.1629(2) 0.11388(6) 0.0271(5) Uani 1 1 d . . . . .
C1 C 0.95450(16) 0.2931(3) -0.01047(6) 0.0169(5) Uani 1 1 d . . . . .
C2 C 0.87396(16) 0.3954(3) -0.00613(7) 0.0189(5) Uani 1 1 d . . . . .
H2A H 0.8993 0.4911 0.0026 0.023 Uiso 1 1 calc R U . . .
H2B H 0.8369 0.4091 -0.0313 0.023 Uiso 1 1 calc R U . . .
C3 C 0.75491(16) 0.2172(3) 0.00859(6) 0.0165(5) Uani 1 1 d . . . . .
C4 C 0.70792(16) 0.1401(3) 0.03488(6) 0.0159(5) Uani 1 1 d . . . . .
C5 C 0.65302(16) 0.0784(3) 0.08893(7) 0.0184(5) Uani 1 1 d . . . . .
C6 C 0.63399(17) 0.0831(3) 0.12677(7) 0.0204(5) Uani 1 1 d . . . . .
C7 C 0.67381(17) 0.1994(3) 0.15358(7) 0.0221(6) Uani 1 1 d . . . . .
H7A H 0.6907 0.1564 0.1792 0.027 Uiso 1 1 calc R U . . .
H7B H 0.7323 0.2379 0.1444 0.027 Uiso 1 1 calc R U . . .
C8 C 0.46650(17) 0.3358(3) 0.10748(7) 0.0209(5) Uani 1 1 d . . . . .
H8A H 0.4426 0.3876 0.0838 0.025 Uiso 1 1 calc R U . . .
H8B H 0.4638 0.2304 0.1021 0.025 Uiso 1 1 calc R U . . .
C9 C 0.56863(17) 0.3799(3) 0.11877(6) 0.0196(5) Uani 1 1 d . . . . .
H9A H 0.6082 0.3442 0.0992 0.024 Uiso 1 1 calc R U . . .
H9B H 0.5730 0.4871 0.1193 0.024 Uiso 1 1 calc R U . . .
C10 C 0.39906(18) 0.5292(3) 0.14438(7) 0.0210(5) Uani 1 1 d . . . . .
H10A H 0.3354 0.5637 0.1345 0.025 Uiso 1 1 calc R U . . .
H10B H 0.4454 0.5787 0.1297 0.025 Uiso 1 1 calc R U . . .
C11 C 0.41835(18) 0.5706(3) 0.18661(7) 0.0240(6) Uani 1 1 d . . . . .
H11A H 0.4273 0.6770 0.1886 0.029 Uiso 1 1 calc R U . . .
H11B H 0.3624 0.5454 0.1998 0.029 Uiso 1 1 calc R U . . .
C12 C 0.58976(18) 0.5547(3) 0.19147(7) 0.0243(6) Uani 1 1 d . . . . .
H12A H 0.6238 0.6179 0.2111 0.029 Uiso 1 1 calc R U . . .
H12B H 0.5715 0.6149 0.1686 0.029 Uiso 1 1 calc R U . . .
C13 C 0.65572(17) 0.4352(3) 0.18093(7) 0.0239(6) Uani 1 1 d . . . . .
H13A H 0.7058 0.4781 0.1669 0.029 Uiso 1 1 calc R U . . .
H13B H 0.6864 0.3905 0.2046 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5082(2) 0.5164(3) 0.24905(7) 0.0292(6) Uani 1 1 d . . . . .
H14 H 0.5172 0.6219 0.2550 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5932(2) 0.4337(3) 0.26814(7) 0.0345(7) Uani 1 1 d . . . . .
H15A H 0.5899 0.3322 0.2598 0.052 Uiso 1 1 calc R U . . .
H15B H 0.5928 0.4382 0.2960 0.052 Uiso 1 1 calc R U . . .
H15C H 0.6514 0.4778 0.2609 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4191(2) 0.4653(4) 0.26546(8) 0.0381(7) Uani 1 1 d . . . . .
H16A H 0.3670 0.5315 0.2573 0.057 Uiso 1 1 calc R U . . .
H16B H 0.4297 0.4644 0.2934 0.057 Uiso 1 1 calc R U . . .
H16C H 0.4030 0.3673 0.2562 0.057 Uiso 1 1 calc R U . . .
C17 C 0.31007(18) 0.2990(3) 0.12953(7) 0.0250(6) Uani 1 1 d . . . . .
H17 H 0.3212 0.1921 0.1281 0.030 Uiso 1 1 calc R U . . .
C18 C 0.24890(19) 0.3240(3) 0.16195(8) 0.0328(7) Uani 1 1 d . . . . .
H18A H 0.2844 0.2976 0.1863 0.049 Uiso 1 1 calc R U . . .
H18B H 0.1920 0.2639 0.1579 0.049 Uiso 1 1 calc R U . . .
H18C H 0.2309 0.4265 0.1626 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2575(2) 0.3448(3) 0.09114(8) 0.0330(7) Uani 1 1 d . . . . .
H19A H 0.1958 0.2967 0.0878 0.050 Uiso 1 1 calc R U . . .
H19B H 0.2944 0.3166 0.0703 0.050 Uiso 1 1 calc R U . . .
H19C H 0.2485 0.4502 0.0908 0.050 Uiso 1 1 calc R U . . .
C20 C 0.41625(18) 0.0192(3) 0.22607(7) 0.0217(6) Uani 1 1 d . . . . .
C21 C 0.3778(2) -0.1055(3) 0.24467(8) 0.0329(7) Uani 1 1 d . . . . .
H21A H 0.4292 -0.1719 0.2536 0.049 Uiso 1 1 calc R U . . .
H21B H 0.3325 -0.1559 0.2264 0.049 Uiso 1 1 calc R U . . .
H21C H 0.3460 -0.0725 0.2665 0.049 Uiso 1 1 calc R U . . .
C22 C 0.57020(18) -0.0212(3) 0.13685(8) 0.0251(6) Uani 1 1 d . . . . .
H22 H 0.5557 -0.0261 0.1626 0.030 Uiso 1 1 calc R U . . .
C23 C 0.52712(18) -0.1183(3) 0.11022(8) 0.0263(6) Uani 1 1 d . . . . .
H23 H 0.4831 -0.1865 0.1182 0.032 Uiso 1 1 calc R U . . .
C24 C 0.54661(17) -0.1183(3) 0.07234(8) 0.0232(6) Uani 1 1 d . . . . .
H24 H 0.5161 -0.1843 0.0543 0.028 Uiso 1 1 calc R U . . .
C25 C 0.61240(16) -0.0185(3) 0.06156(7) 0.0184(5) Uani 1 1 d . . . . .
C26 C 0.64958(16) 0.0218(3) 0.02592(7) 0.0182(5) Uani 1 1 d . . . . .
C27 C 0.63850(17) -0.0299(3) -0.01168(7) 0.0216(5) Uani 1 1 d . . . . .
H27 H 0.5996 -0.1113 -0.0187 0.026 Uiso 1 1 calc R U . . .
C28 C 0.68638(17) 0.0423(3) -0.03825(7) 0.0242(6) Uani 1 1 d . . . . .
H28 H 0.6808 0.0082 -0.0639 0.029 Uiso 1 1 calc R U . . .
C29 C 0.74286(16) 0.1640(3) -0.02873(7) 0.0202(5) Uani 1 1 d . . . . .
H29 H 0.7735 0.2112 -0.0480 0.024 Uiso 1 1 calc R U . . .
C30 C 0.75700(16) 0.4573(3) 0.03713(7) 0.0199(5) Uani 1 1 d . . . . .
H30A H 0.6958 0.4173 0.0432 0.024 Uiso 1 1 calc R U . . .
H30B H 0.7435 0.5321 0.0171 0.024 Uiso 1 1 calc R U . . .
C31 C 0.80492(17) 0.5294(3) 0.07257(7) 0.0196(5) Uani 1 1 d . . . . .
C32 C 0.9280(2) 0.5450(3) 0.12029(7) 0.0268(6) Uani 1 1 d . . . . .
H32 H 0.9880 0.5120 0.1312 0.032 Uiso 1 1 calc R U . . .
C33 C 0.8854(2) 0.6575(3) 0.13794(8) 0.0306(6) Uani 1 1 d . . . . .
H33 H 0.9152 0.7001 0.1606 0.037 Uiso 1 1 calc R U . . .
C34 C 0.7987(2) 0.7069(3) 0.12197(8) 0.0321(7) Uani 1 1 d . . . . .
H34 H 0.7671 0.7828 0.1338 0.039 Uiso 1 1 calc R U . . .
C35 C 0.75873(19) 0.6441(3) 0.08865(8) 0.0258(6) Uani 1 1 d . . . . .
H35 H 0.7002 0.6787 0.0767 0.031 Uiso 1 1 calc R U . . .
C36 C 0.98182(17) 0.2548(3) -0.04558(7) 0.0207(5) Uani 1 1 d . . . . .
H36 H 0.9482 0.2902 -0.0684 0.025 Uiso 1 1 calc R U . . .
C37 C 1.05876(17) 0.1643(3) -0.04712(7) 0.0241(6) Uani 1 1 d . . . . .
H37 H 1.0788 0.1365 -0.0710 0.029 Uiso 1 1 calc R U . . .
C38 C 1.10603(17) 0.1149(3) -0.01330(7) 0.0237(6) Uani 1 1 d . . . . .
H38 H 1.1598 0.0541 -0.0136 0.028 Uiso 1 1 calc R U . . .
C39 C 1.07377(16) 0.1555(3) 0.02083(7) 0.0204(5) Uani 1 1 d . . . . .
H39 H 1.1058 0.1197 0.0440 0.024 Uiso 1 1 calc R U . . .
C40 C 0.94198(19) 0.1131(3) 0.14347(8) 0.0272(6) Uani 1 1 d . . . . .
C41 C 0.9460(3) 0.0514(4) 0.18179(8) 0.0462(9) Uani 1 1 d . . . . .
H41A H 0.9744 0.1219 0.2004 0.069 Uiso 1 1 calc R U . . .
H41B H 0.9842 -0.0372 0.1830 0.069 Uiso 1 1 calc R U . . .
H41C H 0.8820 0.0279 0.1877 0.069 Uiso 1 1 calc R U . . .
P1 P 0.5000 0.5000 0.0000 0.0201(2) Uani 1 2 d S . P . .
F1 F 0.55601(11) 0.56577(18) 0.03769(4) 0.0363(4) Uani 1 1 d . . . . .
F2 F 0.40689(11) 0.4959(2) 0.02141(4) 0.0417(4) Uani 1 1 d . . . . .
F3 F 0.52789(12) 0.34172(18) 0.01539(5) 0.0406(4) Uani 1 1 d . . . . .
P2 P 0.18913(5) 0.84690(8) 0.14481(2) 0.02483(16) Uani 1 1 d . . . . .
F4 F 0.19043(12) 0.71131(19) 0.11647(5) 0.0425(4) Uani 1 1 d . . . . .
F5 F 0.18775(13) 0.98152(17) 0.17358(4) 0.0411(4) Uani 1 1 d . . . . .
F6 F 0.21187(13) 0.73975(18) 0.18050(4) 0.0387(4) Uani 1 1 d . . . . .
F7 F 0.16740(14) 0.9541(2) 0.10949(4) 0.0473(5) Uani 1 1 d . . . . .
F8 F 0.29917(12) 0.8689(2) 0.14300(5) 0.0477(5) Uani 1 1 d . . . . .
F9 F 0.07917(12) 0.8241(2) 0.14670(6) 0.0568(6) Uani 1 1 d . . . . .
P3 P 0.7500 0.89561(12) 0.2500 0.0337(3) Uani 1 2 d S T P . .
F10 F 0.63706(13) 0.8946(2) 0.24515(5) 0.0540(5) Uani 1 1 d . . . . .
F11 F 0.7500 0.7237(3) 0.2500 0.0554(8) Uani 1 2 d S T P . .
F12 F 0.74970(14) 0.8956(2) 0.20470(5) 0.0556(5) Uani 1 1 d . . . . .
F13 F 0.7500 1.0681(3) 0.2500 0.0696(10) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 N999 1.857(2) . ?
Cu2 N4 2.130(2) . ?
Cu2 N5 2.131(2) . ?
Cu2 N6 2.1332(19) . ?
Cu1 N8 1.933(2) . ?
Cu1 N2 1.989(2) . ?
Cu1 N3 2.045(2) . ?
Cu1 N1 2.3459(19) . ?
O1 C4 1.385(3) . ?
O1 C5 1.389(3) . ?
N2 C39 1.341(3) . ?
N2 C1 1.354(3) . ?
N1 C3 1.434(3) . ?
N1 C2 1.473(3) . ?
N1 C30 1.477(3) . ?
N4 C13 1.479(3) . ?
N4 C7 1.489(3) . ?
N4 C9 1.497(3) . ?
N6 C8 1.487(3) . ?
N6 C10 1.493(3) . ?
N6 C17 1.499(3) . ?
N5 C11 1.487(3) . ?
N5 C12 1.493(3) . ?
N5 C14 1.500(3) . ?
N999 C20 1.139(3) . ?
N3 C31 1.339(3) . ?
N3 C32 1.353(3) . ?
N8 C40 1.134(3) . ?
C1 C36 1.378(3) . ?
C1 C2 1.505(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.391(3) . ?
C3 C29 1.395(3) . ?
C4 C26 1.387(3) . ?
C5 C6 1.386(3) . ?
C5 C25 1.394(3) . ?
C6 C22 1.393(4) . ?
C6 C7 1.500(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.523(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.531(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.518(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C16 1.523(4) . ?
C14 C15 1.526(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.522(4) . ?
C17 C19 1.535(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.456(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.392(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.458(3) . ?
C26 C27 1.399(3) . ?
C27 C28 1.382(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.400(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.512(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C35 1.395(4) . ?
C32 C33 1.380(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.383(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.458(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
P1 F2 1.5912(15) . ?
P1 F2 1.5912(15) 3_665 ?
P1 F3 1.5917(16) . ?
P1 F3 1.5917(16) 3_665 ?
P1 F1 1.5951(14) 3_665 ?
P1 F1 1.5951(14) . ?
P2 F8 1.5885(18) . ?
P2 F9 1.5887(18) . ?
P2 F7 1.5920(18) . ?
P2 F4 1.5994(17) . ?
P2 F5 1.6021(17) . ?
P2 F6 1.6037(17) . ?
P3 F11 1.584(3) . ?
P3 F13 1.589(3) . ?
P3 F12 1.5924(17) . ?
P3 F12 1.5925(17) 2_655 ?
P3 F10 1.6005(19) . ?
P3 F10 1.6005(19) 2_655 ?

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
N999 Cu2 N4 132.48(9) . . ?
N999 Cu2 N5 129.13(8) . . ?
N4 Cu2 N5 85.67(8) . . ?
N999 Cu2 N6 122.15(8) . . ?
N4 Cu2 N6 86.33(7) . . ?
N5 Cu2 N6 86.03(8) . . ?
N8 Cu1 N2 125.29(9) . . ?
N8 Cu1 N3 103.08(9) . . ?
N2 Cu1 N3 129.01(8) . . ?
N8 Cu1 N1 131.44(8) . . ?
N2 Cu1 N1 80.33(7) . . ?
N3 Cu1 N1 78.83(7) . . ?
C4 O1 C5 105.09(18) . . ?
C39 N2 C1 117.7(2) . . ?
C39 N2 Cu1 126.50(16) . . ?
C1 N2 Cu1 115.08(16) . . ?
C3 N1 C2 115.16(18) . . ?
C3 N1 C30 113.04(18) . . ?
C2 N1 C30 111.36(19) . . ?
C3 N1 Cu1 114.47(14) . . ?
C2 N1 Cu1 95.24(13) . . ?
C30 N1 Cu1 105.98(14) . . ?
C13 N4 C7 107.96(18) . . ?
C13 N4 C9 111.09(19) . . ?
C7 N4 C9 112.07(18) . . ?
C13 N4 Cu2 101.97(14) . . ?
C7 N4 Cu2 117.58(15) . . ?
C9 N4 Cu2 105.73(14) . . ?
C8 N6 C10 111.08(19) . . ?
C8 N6 C17 110.74(18) . . ?
C10 N6 C17 113.26(19) . . ?
C8 N6 Cu2 100.67(14) . . ?
C10 N6 Cu2 107.09(14) . . ?
C17 N6 Cu2 113.27(15) . . ?
C11 N5 C12 109.59(19) . . ?
C11 N5 C14 112.0(2) . . ?
C12 N5 C14 110.58(19) . . ?
C11 N5 Cu2 102.40(14) . . ?
C12 N5 Cu2 106.48(15) . . ?
C14 N5 Cu2 115.29(16) . . ?
C20 N999 Cu2 174.8(2) . . ?
C31 N3 C32 117.7(2) . . ?
C31 N3 Cu1 117.91(16) . . ?
C32 N3 Cu1 122.99(18) . . ?
C40 N8 Cu1 168.2(2) . . ?
N2 C1 C36 122.4(2) . . ?
N2 C1 C2 115.0(2) . . ?
C36 C1 C2 122.6(2) . . ?
N1 C2 C1 111.28(19) . . ?
N1 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C29 115.1(2) . . ?
C4 C3 N1 119.1(2) . . ?
C29 C3 N1 125.8(2) . . ?
O1 C4 C26 112.2(2) . . ?
O1 C4 C3 123.1(2) . . ?
C26 C4 C3 124.7(2) . . ?
C6 C5 O1 123.2(2) . . ?
C6 C5 C25 125.1(2) . . ?
O1 C5 C25 111.6(2) . . ?
C5 C6 C22 114.8(2) . . ?
C5 C6 C7 121.8(2) . . ?
C22 C6 C7 123.2(2) . . ?
N4 C7 C6 112.51(19) . . ?
N4 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
N4 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N6 C8 C9 112.11(19) . . ?
N6 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N6 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N4 C9 C8 112.54(19) . . ?
N4 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
N4 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N6 C10 C11 112.7(2) . . ?
N6 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N6 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N5 C11 C10 113.6(2) . . ?
N5 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
N5 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N5 C12 C13 112.9(2) . . ?
N5 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
N5 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N4 C13 C12 112.6(2) . . ?
N4 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
N4 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
N5 C14 C16 112.4(2) . . ?
N5 C14 C15 109.9(2) . . ?
C16 C14 C15 109.5(2) . . ?
N5 C14 H14 108.3 . . ?
C16 C14 H14 108.3 . . ?
C15 C14 H14 108.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 C18 111.1(2) . . ?
N6 C17 C19 113.8(2) . . ?
C18 C17 C19 110.6(2) . . ?
N6 C17 H17 107.0 . . ?
C18 C17 H17 107.0 . . ?
C19 C17 H17 107.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N999 C20 C21 179.1(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C6 121.8(2) . . ?
C23 C22 H22 119.1 . . ?
C6 C22 H22 119.1 . . ?
C24 C23 C22 121.9(2) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 117.8(2) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 H24 121.1 . . ?
C24 C25 C5 118.6(2) . . ?
C24 C25 C26 135.7(2) . . ?
C5 C25 C26 105.6(2) . . ?
C4 C26 C27 119.3(2) . . ?
C4 C26 C25 105.5(2) . . ?
C27 C26 C25 135.3(2) . . ?
C28 C27 C26 117.3(2) . . ?
C28 C27 H27 121.3 . . ?
C26 C27 H27 121.3 . . ?
C27 C28 C29 122.3(2) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C3 C29 C28 121.2(2) . . ?
C3 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
N1 C30 C31 114.74(19) . . ?
N1 C30 H30A 108.6 . . ?
C31 C30 H30A 108.6 . . ?
N1 C30 H30B 108.6 . . ?
C31 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
N3 C31 C35 122.0(2) . . ?
N3 C31 C30 119.6(2) . . ?
C35 C31 C30 118.4(2) . . ?
N3 C32 C33 123.1(3) . . ?
N3 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C34 118.8(3) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C35 C34 C33 118.8(3) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C31 119.5(3) . . ?
C34 C35 H35 120.3 . . ?
C31 C35 H35 120.3 . . ?
C1 C36 C37 119.2(2) . . ?
C1 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C38 C37 C36 118.9(2) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C39 C38 C37 118.9(2) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
N2 C39 C38 122.9(2) . . ?
N2 C39 H39 118.5 . . ?
C38 C39 H39 118.5 . . ?
N8 C40 C41 179.0(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F2 P1 F2 180.0 . 3_665 ?
F2 P1 F3 90.50(9) . . ?
F2 P1 F3 89.50(9) 3_665 . ?
F2 P1 F3 89.50(9) . 3_665 ?
F2 P1 F3 90.50(9) 3_665 3_665 ?
F3 P1 F3 180.0 . 3_665 ?
F2 P1 F1 90.79(8) . 3_665 ?
F2 P1 F1 89.21(8) 3_665 3_665 ?
F3 P1 F1 91.18(9) . 3_665 ?
F3 P1 F1 88.82(9) 3_665 3_665 ?
F2 P1 F1 89.21(8) . . ?
F2 P1 F1 90.80(8) 3_665 . ?
F3 P1 F1 88.82(9) . . ?
F3 P1 F1 91.18(9) 3_665 . ?
F1 P1 F1 180.0 3_665 . ?
F8 P2 F9 179.72(14) . . ?
F8 P2 F7 90.20(10) . . ?
F9 P2 F7 90.05(11) . . ?
F8 P2 F4 90.03(10) . . ?
F9 P2 F4 89.83(10) . . ?
F7 P2 F4 90.70(9) . . ?
F8 P2 F5 90.13(10) . . ?
F9 P2 F5 90.01(10) . . ?
F7 P2 F5 89.92(9) . . ?
F4 P2 F5 179.37(10) . . ?
F8 P2 F6 89.36(10) . . ?
F9 P2 F6 90.39(11) . . ?
F7 P2 F6 179.49(12) . . ?
F4 P2 F6 89.57(9) . . ?
F5 P2 F6 89.82(9) . . ?
F11 P3 F13 180.0 . . ?
F11 P3 F12 89.99(8) . . ?
F13 P3 F12 90.01(9) . . ?
F11 P3 F12 89.99(9) . 2_655 ?
F13 P3 F12 90.01(8) . 2_655 ?
F12 P3 F12 179.99(17) . 2_655 ?
F11 P3 F10 89.67(8) . . ?
F13 P3 F10 90.33(8) . . ?
F12 P3 F10 89.63(10) . . ?
F12 P3 F10 90.37(10) 2_655 . ?
F11 P3 F10 89.67(8) . 2_655 ?
F13 P3 F10 90.33(8) . 2_655 ?
F12 P3 F10 90.37(10) . 2_655 ?
F12 P3 F10 89.63(10) 2_655 2_655 ?
F10 P3 F10 179.34(17) . 2_655 ?

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
C39 N2 C1 C36 1.2(3) . . . . ?
Cu1 N2 C1 C36 -169.92(18) . . . . ?
C39 N2 C1 C2 -177.7(2) . . . . ?
Cu1 N2 C1 C2 11.1(3) . . . . ?
C3 N1 C2 C1 -71.6(2) . . . . ?
C30 N1 C2 C1 157.96(19) . . . . ?
Cu1 N1 C2 C1 48.53(19) . . . . ?
N2 C1 C2 N1 -46.6(3) . . . . ?
C36 C1 C2 N1 134.4(2) . . . . ?
C2 N1 C3 C4 167.9(2) . . . . ?
C30 N1 C3 C4 -62.5(3) . . . . ?
Cu1 N1 C3 C4 58.9(2) . . . . ?
C2 N1 C3 C29 -10.6(3) . . . . ?
C30 N1 C3 C29 118.9(2) . . . . ?
Cu1 N1 C3 C29 -119.6(2) . . . . ?
C5 O1 C4 C26 -1.6(2) . . . . ?
C5 O1 C4 C3 177.0(2) . . . . ?
C29 C3 C4 O1 179.1(2) . . . . ?
N1 C3 C4 O1 0.4(3) . . . . ?
C29 C3 C4 C26 -2.5(3) . . . . ?
N1 C3 C4 C26 178.8(2) . . . . ?
C4 O1 C5 C6 -176.3(2) . . . . ?
C4 O1 C5 C25 1.1(2) . . . . ?
O1 C5 C6 C22 178.3(2) . . . . ?
C25 C5 C6 C22 1.2(4) . . . . ?
O1 C5 C6 C7 2.8(4) . . . . ?
C25 C5 C6 C7 -174.3(2) . . . . ?
C13 N4 C7 C6 -174.6(2) . . . . ?
C9 N4 C7 C6 -51.9(3) . . . . ?
Cu2 N4 C7 C6 70.9(2) . . . . ?
C5 C6 C7 N4 96.6(3) . . . . ?
C22 C6 C7 N4 -78.5(3) . . . . ?
C10 N6 C8 C9 64.5(3) . . . . ?
C17 N6 C8 C9 -168.7(2) . . . . ?
Cu2 N6 C8 C9 -48.6(2) . . . . ?
C13 N4 C9 C8 -132.8(2) . . . . ?
C7 N4 C9 C8 106.4(2) . . . . ?
Cu2 N4 C9 C8 -22.9(2) . . . . ?
N6 C8 C9 N4 51.6(3) . . . . ?
C8 N6 C10 C11 -129.9(2) . . . . ?
C17 N6 C10 C11 104.8(2) . . . . ?
Cu2 N6 C10 C11 -20.8(2) . . . . ?
C12 N5 C11 C10 68.5(3) . . . . ?
C14 N5 C11 C10 -168.3(2) . . . . ?
Cu2 N5 C11 C10 -44.2(2) . . . . ?
N6 C10 C11 N5 46.5(3) . . . . ?
C11 N5 C12 C13 -131.3(2) . . . . ?
C14 N5 C12 C13 104.7(2) . . . . ?
Cu2 N5 C12 C13 -21.2(2) . . . . ?
C7 N4 C13 C12 -171.2(2) . . . . ?
C9 N4 C13 C12 65.5(3) . . . . ?
Cu2 N4 C13 C12 -46.7(2) . . . . ?
N5 C12 C13 N4 48.6(3) . . . . ?
C11 N5 C14 C16 55.1(3) . . . . ?
C12 N5 C14 C16 177.6(2) . . . . ?
Cu2 N5 C14 C16 -61.5(3) . . . . ?
C11 N5 C14 C15 177.3(2) . . . . ?
C12 N5 C14 C15 -60.1(3) . . . . ?
Cu2 N5 C14 C15 60.8(3) . . . . ?
C8 N6 C17 C18 176.0(2) . . . . ?
C10 N6 C17 C18 -58.5(3) . . . . ?
Cu2 N6 C17 C18 63.8(2) . . . . ?
C8 N6 C17 C19 -58.4(3) . . . . ?
C10 N6 C17 C19 67.1(3) . . . . ?
Cu2 N6 C17 C19 -170.64(17) . . . . ?
C5 C6 C22 C23 -2.1(3) . . . . ?
C7 C6 C22 C23 173.3(2) . . . . ?
C6 C22 C23 C24 1.2(4) . . . . ?
C22 C23 C24 C25 0.9(4) . . . . ?
C23 C24 C25 C5 -1.8(3) . . . . ?
C23 C24 C25 C26 -176.9(3) . . . . ?
C6 C5 C25 C24 0.7(4) . . . . ?
O1 C5 C25 C24 -176.6(2) . . . . ?
C6 C5 C25 C26 177.2(2) . . . . ?
O1 C5 C25 C26 -0.2(3) . . . . ?
O1 C4 C26 C27 -178.8(2) . . . . ?
C3 C4 C26 C27 2.6(4) . . . . ?
O1 C4 C26 C25 1.6(3) . . . . ?
C3 C4 C26 C25 -177.1(2) . . . . ?
C24 C25 C26 C4 174.7(3) . . . . ?
C5 C25 C26 C4 -0.8(2) . . . . ?
C24 C25 C26 C27 -4.9(5) . . . . ?
C5 C25 C26 C27 179.6(3) . . . . ?
C4 C26 C27 C28 -0.7(3) . . . . ?
C25 C26 C27 C28 178.8(3) . . . . ?
C26 C27 C28 C29 -1.1(4) . . . . ?
C4 C3 C29 C28 0.6(3) . . . . ?
N1 C3 C29 C28 179.2(2) . . . . ?
C27 C28 C29 C3 1.1(4) . . . . ?
C3 N1 C30 C31 139.5(2) . . . . ?
C2 N1 C30 C31 -89.1(2) . . . . ?
Cu1 N1 C30 C31 13.3(2) . . . . ?
C32 N3 C31 C35 -0.4(3) . . . . ?
Cu1 N3 C31 C35 166.72(18) . . . . ?
C32 N3 C31 C30 -178.6(2) . . . . ?
Cu1 N3 C31 C30 -11.4(3) . . . . ?
N1 C30 C31 N3 -3.2(3) . . . . ?
N1 C30 C31 C35 178.6(2) . . . . ?
C31 N3 C32 C33 1.4(4) . . . . ?
Cu1 N3 C32 C33 -165.0(2) . . . . ?
N3 C32 C33 C34 -0.6(4) . . . . ?
C32 C33 C34 C35 -1.3(4) . . . . ?
C33 C34 C35 C31 2.2(4) . . . . ?
N3 C31 C35 C34 -1.4(4) . . . . ?
C30 C31 C35 C34 176.8(2) . . . . ?
N2 C1 C36 C37 -1.2(4) . . . . ?
C2 C1 C36 C37 177.7(2) . . . . ?
C1 C36 C37 C38 0.0(4) . . . . ?
C36 C37 C38 C39 1.2(4) . . . . ?
C1 N2 C39 C38 0.0(3) . . . . ?
Cu1 N2 C39 C38 170.02(19) . . . . ?
C37 C38 C39 N2 -1.2(4) . . . . ?

_refine_diff_density_max         0.561
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_s1l109
_database_code_depnum_ccdc_archive 'CCDC 1566562'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H88 Cu6 I6 N12 O2'
_chemical_formula_sum            'C72 H88 Cu6 I6 N12 O2'
_chemical_formula_weight         2296.18

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'

_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                   9.4577(11)
_cell_length_b                   13.2450(16)
_cell_length_c                   16.0086(19)
_cell_angle_alpha                95.888(4)
_cell_angle_beta                 103.463(5)
_cell_angle_gamma                91.098(5)
_cell_volume                     1938.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      26.40

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.058
_shelx_estimated_absorpt_T_min   0.469
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5674
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Bruker APEX 2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78607
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7928
_reflns_number_gt                7301
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_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)+(0.0402P)²+1.4951P] 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         7928
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0590
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
I3 I -0.08875(2) 0.47864(2) 0.61510(2) 0.01687(5) Uani 1 1 d . . . . .
I1 I 0.40110(2) 0.14799(2) 1.00560(2) 0.01844(5) Uani 1 1 d . . . . .
I2 I 0.51784(2) 0.01333(2) 0.76389(2) 0.01593(5) Uani 1 1 d . . . . .
Cu2 Cu 0.33751(3) -0.13202(2) 0.76482(2) 0.01439(7) Uani 1 1 d . . . . .
Cu3 Cu 0.02413(3) 0.37560(2) 0.73071(2) 0.01424(7) Uani 1 1 d . . . . .
Cu1 Cu 0.49399(3) 0.00344(2) 0.91559(2) 0.01813(8) Uani 1 1 d . . . . .
O1 O 0.18513(17) 0.04004(12) 0.61774(10) 0.0125(3) Uani 1 1 d . . . . .
N2 N 0.4158(2) -0.26497(15) 0.72415(14) 0.0160(4) Uani 1 1 d . . . . .
N1 N 0.1655(2) -0.17758(15) 0.63302(13) 0.0134(4) Uani 1 1 d . . . . .
N3 N 0.1537(2) -0.12448(15) 0.80468(13) 0.0145(4) Uani 1 1 d . . . . .
N4 N 0.1650(2) 0.24657(15) 0.71736(13) 0.0133(4) Uani 1 1 d . . . . .
N5 N -0.0450(2) 0.29474(15) 0.82587(13) 0.0144(4) Uani 1 1 d . . . . .
N6 N 0.2048(2) 0.43351(15) 0.83871(13) 0.0151(4) Uani 1 1 d . . . . .
C20 C 0.2974(3) 0.29933(19) 0.52217(16) 0.0180(5) Uani 1 1 d . . . . .
H20 H 0.3223 0.3581 0.4983 0.022 Uiso 1 1 calc R U . . .
C7 C 0.0252(3) 0.19449(18) 0.82277(16) 0.0155(5) Uani 1 1 d . . . . .
H7A H -0.0443 0.1411 0.8301 0.019 Uiso 1 1 calc R U . . .
H7B H 0.1112 0.1968 0.8720 0.019 Uiso 1 1 calc R U . . .
C26 C 0.2535(3) -0.19847(19) 0.49768(16) 0.0176(5) Uani 1 1 d . . . . .
H26 H 0.2442 -0.2703 0.4954 0.021 Uiso 1 1 calc R U . . .
C28 C 0.0266(3) -0.12830(18) 0.74479(16) 0.0158(5) Uani 1 1 d . . . . .
C6 C 0.2008(3) 0.22799(18) 0.63425(15) 0.0141(5) Uani 1 1 d . . . . .
C5 C 0.2187(2) 0.13277(18) 0.59247(15) 0.0134(5) Uani 1 1 d . . . . .
C19 C 0.2383(3) 0.31055(18) 0.59510(16) 0.0165(5) Uani 1 1 d . . . . .
H19 H 0.2233 0.3771 0.6188 0.020 Uiso 1 1 calc R U . . .
C21 C 0.3200(3) 0.20384(19) 0.48421(16) 0.0162(5) Uani 1 1 d . . . . .
H21 H 0.3636 0.1962 0.4362 0.019 Uiso 1 1 calc R U . . .
C30 C 0.0215(3) -0.1030(2) 0.91609(17) 0.0210(5) Uani 1 1 d . . . . .
H30 H 0.0226 -0.0955 0.9759 0.025 Uiso 1 1 calc R U . . .
C1 C 0.3247(3) -0.32287(18) 0.65828(16) 0.0164(5) Uani 1 1 d . . . . .
C4 C 0.2228(2) -0.03322(18) 0.55931(15) 0.0131(5) Uani 1 1 d . . . . .
C11 C 0.3315(3) 0.3840(2) 0.81377(17) 0.0182(5) Uani 1 1 d . . . . .
H11A H 0.4169 0.3941 0.8636 0.022 Uiso 1 1 calc R U . . .
H11B H 0.3554 0.4173 0.7659 0.022 Uiso 1 1 calc R U . . .
C3 C 0.2098(3) -0.13779(18) 0.56285(15) 0.0144(5) Uani 1 1 d . . . . .
C27 C 0.0278(3) -0.14028(19) 0.64991(16) 0.0158(5) Uani 1 1 d . . . . .
H27A H -0.0530 -0.1883 0.6182 0.019 Uiso 1 1 calc R U . . .
H27B H 0.0100 -0.0738 0.6271 0.019 Uiso 1 1 calc R U . . .
C2 C 0.1704(3) -0.28885(18) 0.63359(16) 0.0160(5) Uani 1 1 d . . . . .
H2A H 0.1222 -0.3223 0.5755 0.019 Uiso 1 1 calc R U . . .
H2B H 0.1160 -0.3103 0.6751 0.019 Uiso 1 1 calc R U . . .
C13 C 0.2225(3) 0.54647(19) 0.84426(18) 0.0215(6) Uani 1 1 d . . . . .
H13 H 0.2300 0.5630 0.7858 0.026 Uiso 1 1 calc R U . . .
C23 C 0.2781(3) 0.01065(19) 0.49752(16) 0.0153(5) Uani 1 1 d . . . . .
C29 C 0.1484(3) -0.11264(18) 0.88929(16) 0.0179(5) Uani 1 1 d . . . . .
H29 H 0.2373 -0.1110 0.9320 0.021 Uiso 1 1 calc R U . . .
C36 C 0.5541(3) -0.2935(2) 0.74936(17) 0.0207(5) Uani 1 1 d . . . . .
H36 H 0.6188 -0.2530 0.7954 0.025 Uiso 1 1 calc R U . . .
C8 C 0.0733(3) 0.16485(18) 0.73898(16) 0.0164(5) Uani 1 1 d . . . . .
H8A H 0.1291 0.1024 0.7448 0.020 Uiso 1 1 calc R U . . .
H8B H -0.0139 0.1495 0.6909 0.020 Uiso 1 1 calc R U . . .
C12 C 0.3033(3) 0.27100(19) 0.78565(16) 0.0165(5) Uani 1 1 d . . . . .
H12A H 0.3860 0.2445 0.7632 0.020 Uiso 1 1 calc R U . . .
H12B H 0.2984 0.2358 0.8367 0.020 Uiso 1 1 calc R U . . .
C25 C 0.3110(3) -0.1555(2) 0.43543(16) 0.0195(5) Uani 1 1 d . . . . .
H25 H 0.3414 -0.1993 0.3928 0.023 Uiso 1 1 calc R U . . .
C22 C 0.2766(2) 0.11962(18) 0.51910(15) 0.0136(5) Uani 1 1 d . . . . .
C24 C 0.3248(3) -0.0521(2) 0.43408(16) 0.0183(5) Uani 1 1 d . . . . .
H24 H 0.3645 -0.0242 0.3917 0.022 Uiso 1 1 calc R U . . .
C9 C 0.0188(3) 0.35923(19) 0.90785(16) 0.0163(5) Uani 1 1 d . . . . .
H9A H 0.0135 0.3205 0.9568 0.020 Uiso 1 1 calc R U . . .
H9B H -0.0407 0.4195 0.9116 0.020 Uiso 1 1 calc R U . . .
C33 C 0.3686(3) -0.41065(19) 0.61789(17) 0.0211(5) Uani 1 1 d . . . . .
H33 H 0.3018 -0.4509 0.5726 0.025 Uiso 1 1 calc R U . . .
C34 C 0.5113(3) -0.4387(2) 0.64457(18) 0.0250(6) Uani 1 1 d . . . . .
H34 H 0.5438 -0.4981 0.6175 0.030 Uiso 1 1 calc R U . . .
C10 C 0.1771(3) 0.39510(19) 0.91726(16) 0.0172(5) Uani 1 1 d . . . . .
H10A H 0.2039 0.4497 0.9660 0.021 Uiso 1 1 calc R U . . .
H10B H 0.2406 0.3378 0.9319 0.021 Uiso 1 1 calc R U . . .
C35 C 0.6059(3) -0.3789(2) 0.71133(18) 0.0251(6) Uani 1 1 d . . . . .
H35 H 0.7043 -0.3963 0.7305 0.030 Uiso 1 1 calc R U . . .
C14 C 0.0874(3) 0.5966(2) 0.86244(18) 0.0249(6) Uani 1 1 d . . . . .
H14A H 0.0006 0.5654 0.8211 0.037 Uiso 1 1 calc R U . . .
H14B H 0.0942 0.6694 0.8566 0.037 Uiso 1 1 calc R U . . .
H14C H 0.0805 0.5873 0.9213 0.037 Uiso 1 1 calc R U . . .
C17 C -0.2528(3) 0.2416(2) 0.89074(17) 0.0214(5) Uani 1 1 d . . . . .
H17A H -0.2020 0.1800 0.9064 0.032 Uiso 1 1 calc R U . . .
H17B H -0.3581 0.2266 0.8759 0.032 Uiso 1 1 calc R U . . .
H17C H -0.2276 0.2947 0.9397 0.032 Uiso 1 1 calc R U . . .
C18 C -0.2880(3) 0.3725(2) 0.7863(2) 0.0289(6) Uani 1 1 d . . . . .
H18A H -0.2704 0.4250 0.8358 0.043 Uiso 1 1 calc R U . . .
H18B H -0.3925 0.3551 0.7671 0.043 Uiso 1 1 calc R U . . .
H18C H -0.2531 0.3980 0.7390 0.043 Uiso 1 1 calc R U . . .
C31 C -0.1090(3) -0.1044(2) 0.85412(19) 0.0251(6) Uani 1 1 d . . . . .
H31 H -0.1985 -0.0962 0.8708 0.030 Uiso 1 1 calc R U . . .
C16 C -0.2069(3) 0.2783(2) 0.81288(16) 0.0180(5) Uani 1 1 d . . . . .
H16 H -0.2391 0.2236 0.7637 0.022 Uiso 1 1 calc R U . . .
C15 C 0.3611(3) 0.5920(2) 0.9086(2) 0.0319(7) Uani 1 1 d . . . . .
H15A H 0.3596 0.5758 0.9667 0.048 Uiso 1 1 calc R U . . .
H15B H 0.3655 0.6659 0.9081 0.048 Uiso 1 1 calc R U . . .
H15C H 0.4466 0.5633 0.8919 0.048 Uiso 1 1 calc R U . . .
C32 C -0.1059(3) -0.1179(2) 0.76781(17) 0.0209(5) Uani 1 1 d . . . . .
H32 H -0.1939 -0.1201 0.7244 0.025 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I3 Cu3 2.4661(4) . ?
I1 Cu1 2.5694(4) . ?
I1 Cu1 2.5713(4) 2_657 ?
I2 Cu1 2.5070(4) . ?
I2 Cu2 2.5509(4) . ?
Cu2 N3 1.987(2) . ?
Cu2 N2 2.028(2) . ?
Cu2 N1 2.359(2) . ?
Cu2 Cu1 2.9294(5) . ?
Cu3 N5 2.160(2) . ?
Cu3 N6 2.191(2) . ?
Cu3 N4 2.211(2) . ?
Cu1 I1 2.5713(4) 2_657 ?
Cu1 Cu1 2.6893(7) 2_657 ?
O1 C5 1.386(3) . ?
O1 C4 1.388(3) . ?
N2 C36 1.349(3) . ?
N2 C1 1.352(3) . ?
N1 C3 1.431(3) . ?
N1 C27 1.475(3) . ?
N1 C2 1.476(3) . ?
N3 C28 1.349(3) . ?
N3 C29 1.360(3) . ?
N4 C6 1.446(3) . ?
N4 C8 1.491(3) . ?
N4 C12 1.502(3) . ?
N5 C9 1.482(3) . ?
N5 C7 1.497(3) . ?
N5 C16 1.505(3) . ?
N6 C10 1.479(3) . ?
N6 C11 1.491(3) . ?
N6 C13 1.494(3) . ?
C20 C21 1.389(4) . ?
C20 C19 1.403(3) . ?
C20 H20 0.9500 . ?
C7 C8 1.531(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C26 C3 1.395(3) . ?
C26 C25 1.403(4) . ?
C26 H26 0.9500 . ?
C28 C32 1.391(3) . ?
C28 C27 1.514(3) . ?
C6 C19 1.394(3) . ?
C6 C5 1.398(3) . ?
C5 C22 1.404(3) . ?
C19 H19 0.9500 . ?
C21 C22 1.394(3) . ?
C21 H21 0.9500 . ?
C30 C29 1.370(4) . ?
C30 C31 1.390(4) . ?
C30 H30 0.9500 . ?
C1 C33 1.390(4) . ?
C1 C2 1.510(3) . ?
C4 C23 1.392(3) . ?
C4 C3 1.396(3) . ?
C11 C12 1.518(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C13 C14 1.525(4) . ?
C13 C15 1.534(4) . ?
C13 H13 1.0000 . ?
C23 C24 1.402(3) . ?
C23 C22 1.450(3) . ?
C29 H29 0.9500 . ?
C36 C35 1.382(4) . ?
C36 H36 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C25 C24 1.377(4) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C9 C10 1.530(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C33 C34 1.388(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C35 H35 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C16 1.531(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C16 1.523(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C31 C32 1.382(4) . ?
C31 H31 0.9500 . ?
C16 H16 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C32 H32 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 63.085(14) . 2_657 ?
Cu1 I2 Cu2 70.776(12) . . ?
N3 Cu2 N2 122.92(8) . . ?
N3 Cu2 N1 79.52(8) . . ?
N2 Cu2 N1 79.38(8) . . ?
N3 Cu2 I2 127.79(6) . . ?
N2 Cu2 I2 109.19(6) . . ?
N1 Cu2 I2 115.36(5) . . ?
N3 Cu2 Cu1 91.79(6) . . ?
N2 Cu2 Cu1 123.13(6) . . ?
N1 Cu2 Cu1 156.36(5) . . ?
I2 Cu2 Cu1 53.912(10) . . ?
N5 Cu3 N6 84.34(8) . . ?
N5 Cu3 N4 85.47(7) . . ?
N6 Cu3 N4 84.05(8) . . ?
N5 Cu3 I3 137.18(6) . . ?
N6 Cu3 I3 122.92(5) . . ?
N4 Cu3 I3 125.98(5) . . ?
I2 Cu1 I1 123.630(14) . . ?
I2 Cu1 I1 118.931(14) . 2_657 ?
I1 Cu1 I1 116.913(14) . 2_657 ?
I2 Cu1 Cu1 172.59(2) . 2_657 ?
I1 Cu1 Cu1 58.492(13) . 2_657 ?
I1 Cu1 Cu1 58.421(12) 2_657 2_657 ?
I2 Cu1 Cu2 55.312(11) . . ?
I1 Cu1 Cu2 130.085(15) . . ?
I1 Cu1 Cu2 91.596(14) 2_657 . ?
Cu1 Cu1 Cu2 129.928(19) 2_657 . ?
C5 O1 C4 105.77(17) . . ?
C36 N2 C1 118.0(2) . . ?
C36 N2 Cu2 125.70(17) . . ?
C1 N2 Cu2 115.74(17) . . ?
C3 N1 C27 115.38(19) . . ?
C3 N1 C2 115.67(19) . . ?
C27 N1 C2 111.08(19) . . ?
C3 N1 Cu2 111.13(14) . . ?
C27 N1 Cu2 103.92(14) . . ?
C2 N1 Cu2 97.54(14) . . ?
C28 N3 C29 117.7(2) . . ?
C28 N3 Cu2 118.49(17) . . ?
C29 N3 Cu2 123.82(17) . . ?
C6 N4 C8 115.23(19) . . ?
C6 N4 C12 108.74(18) . . ?
C8 N4 C12 112.24(19) . . ?
C6 N4 Cu3 115.26(14) . . ?
C8 N4 Cu3 98.82(14) . . ?
C12 N4 Cu3 106.00(14) . . ?
C9 N5 C7 111.32(19) . . ?
C9 N5 C16 111.31(19) . . ?
C7 N5 C16 109.91(19) . . ?
C9 N5 Cu3 102.80(14) . . ?
C7 N5 Cu3 105.58(14) . . ?
C16 N5 Cu3 115.64(15) . . ?
C10 N6 C11 110.86(19) . . ?
C10 N6 C13 114.50(19) . . ?
C11 N6 C13 110.82(19) . . ?
C10 N6 Cu3 107.08(14) . . ?
C11 N6 Cu3 102.04(14) . . ?
C13 N6 Cu3 110.77(16) . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
N5 C7 C8 114.05(19) . . ?
N5 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
N5 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C3 C26 C25 121.3(2) . . ?
C3 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
N3 C28 C32 121.8(2) . . ?
N3 C28 C27 119.3(2) . . ?
C32 C28 C27 118.9(2) . . ?
C19 C6 C5 114.9(2) . . ?
C19 C6 N4 118.8(2) . . ?
C5 C6 N4 125.8(2) . . ?
O1 C5 C6 125.4(2) . . ?
O1 C5 C22 111.2(2) . . ?
C6 C5 C22 123.4(2) . . ?
C6 C19 C20 122.7(2) . . ?
C6 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C20 C21 C22 117.5(2) . . ?
C20 C21 H21 121.2 . . ?
C22 C21 H21 121.2 . . ?
C29 C30 C31 118.8(2) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
N2 C1 C33 122.1(2) . . ?
N2 C1 C2 116.0(2) . . ?
C33 C1 C2 121.9(2) . . ?
O1 C4 C23 111.5(2) . . ?
O1 C4 C3 124.4(2) . . ?
C23 C4 C3 124.1(2) . . ?
N6 C11 C12 112.9(2) . . ?
N6 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N6 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C26 C3 C4 115.3(2) . . ?
C26 C3 N1 123.4(2) . . ?
C4 C3 N1 121.1(2) . . ?
N1 C27 C28 113.44(19) . . ?
N1 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
N1 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
N1 C2 C1 111.86(19) . . ?
N1 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N6 C13 C14 110.7(2) . . ?
N6 C13 C15 114.3(2) . . ?
C14 C13 C15 111.2(2) . . ?
N6 C13 H13 106.7 . . ?
C14 C13 H13 106.7 . . ?
C15 C13 H13 106.7 . . ?
C4 C23 C24 119.4(2) . . ?
C4 C23 C22 106.0(2) . . ?
C24 C23 C22 134.6(2) . . ?
N3 C29 C30 123.4(2) . . ?
N3 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
N2 C36 C35 123.1(3) . . ?
N2 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
N4 C8 C7 112.50(19) . . ?
N4 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N4 C12 C11 113.2(2) . . ?
N4 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
N4 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C24 C25 C26 122.3(2) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C21 C22 C5 120.2(2) . . ?
C21 C22 C23 134.2(2) . . ?
C5 C22 C23 105.6(2) . . ?
C25 C24 C23 117.6(2) . . ?
C25 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
N5 C9 C10 113.9(2) . . ?
N5 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N5 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C34 C33 C1 119.1(3) . . ?
C34 C33 H33 120.5 . . ?
C1 C33 H33 120.5 . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
N6 C10 C9 113.7(2) . . ?
N6 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
N6 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C36 C35 C34 118.6(3) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C32 C31 C30 118.7(2) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
N5 C16 C18 111.8(2) . . ?
N5 C16 C17 114.0(2) . . ?
C18 C16 C17 110.1(2) . . ?
N5 C16 H16 106.8 . . ?
C18 C16 H16 106.8 . . ?
C17 C16 H16 106.8 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C31 C32 C28 119.8(2) . . ?
C31 C32 H32 120.1 . . ?
C28 C32 H32 120.1 . . ?

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
C9 N5 C7 C8 -131.0(2) . . . . ?
C16 N5 C7 C8 105.2(2) . . . . ?
Cu3 N5 C7 C8 -20.2(2) . . . . ?
C29 N3 C28 C32 1.7(3) . . . . ?
Cu2 N3 C28 C32 -176.45(19) . . . . ?
C29 N3 C28 C27 179.4(2) . . . . ?
Cu2 N3 C28 C27 1.2(3) . . . . ?
C8 N4 C6 C19 157.2(2) . . . . ?
C12 N4 C6 C19 -75.8(3) . . . . ?
Cu3 N4 C6 C19 43.0(3) . . . . ?
C8 N4 C6 C5 -31.0(3) . . . . ?
C12 N4 C6 C5 96.0(3) . . . . ?
Cu3 N4 C6 C5 -145.2(2) . . . . ?
C4 O1 C5 C6 -178.8(2) . . . . ?
C4 O1 C5 C22 0.1(2) . . . . ?
C19 C6 C5 O1 -178.1(2) . . . . ?
N4 C6 C5 O1 9.8(4) . . . . ?
C19 C6 C5 C22 3.0(3) . . . . ?
N4 C6 C5 C22 -169.1(2) . . . . ?
C5 C6 C19 C20 -3.5(4) . . . . ?
N4 C6 C19 C20 169.2(2) . . . . ?
C21 C20 C19 C6 0.8(4) . . . . ?
C19 C20 C21 C22 2.5(4) . . . . ?
C36 N2 C1 C33 1.3(4) . . . . ?
Cu2 N2 C1 C33 173.28(19) . . . . ?
C36 N2 C1 C2 178.9(2) . . . . ?
Cu2 N2 C1 C2 -9.1(3) . . . . ?
C5 O1 C4 C23 -0.5(2) . . . . ?
C5 O1 C4 C3 178.3(2) . . . . ?
C10 N6 C11 C12 66.0(3) . . . . ?
C13 N6 C11 C12 -165.7(2) . . . . ?
Cu3 N6 C11 C12 -47.8(2) . . . . ?
C25 C26 C3 C4 2.1(3) . . . . ?
C25 C26 C3 N1 -173.0(2) . . . . ?
O1 C4 C3 C26 179.9(2) . . . . ?
C23 C4 C3 C26 -1.5(4) . . . . ?
O1 C4 C3 N1 -4.9(4) . . . . ?
C23 C4 C3 N1 173.7(2) . . . . ?
C27 N1 C3 C26 -131.2(2) . . . . ?
C2 N1 C3 C26 0.8(3) . . . . ?
Cu2 N1 C3 C26 110.8(2) . . . . ?
C27 N1 C3 C4 53.9(3) . . . . ?
C2 N1 C3 C4 -174.0(2) . . . . ?
Cu2 N1 C3 C4 -64.1(2) . . . . ?
C3 N1 C27 C28 -145.2(2) . . . . ?
C2 N1 C27 C28 80.6(2) . . . . ?
Cu2 N1 C27 C28 -23.3(2) . . . . ?
N3 C28 C27 N1 17.7(3) . . . . ?
C32 C28 C27 N1 -164.5(2) . . . . ?
C3 N1 C2 C1 72.7(3) . . . . ?
C27 N1 C2 C1 -153.2(2) . . . . ?
Cu2 N1 C2 C1 -45.1(2) . . . . ?
N2 C1 C2 N1 42.0(3) . . . . ?
C33 C1 C2 N1 -140.4(2) . . . . ?
C10 N6 C13 C14 -58.4(3) . . . . ?
C11 N6 C13 C14 175.3(2) . . . . ?
Cu3 N6 C13 C14 62.8(2) . . . . ?
C10 N6 C13 C15 68.1(3) . . . . ?
C11 N6 C13 C15 -58.2(3) . . . . ?
Cu3 N6 C13 C15 -170.68(18) . . . . ?
O1 C4 C23 C24 178.7(2) . . . . ?
C3 C4 C23 C24 -0.1(4) . . . . ?
O1 C4 C23 C22 0.6(3) . . . . ?
C3 C4 C23 C22 -178.2(2) . . . . ?
C28 N3 C29 C30 -1.0(4) . . . . ?
Cu2 N3 C29 C30 177.01(19) . . . . ?
C31 C30 C29 N3 -0.6(4) . . . . ?
C1 N2 C36 C35 -0.3(4) . . . . ?
Cu2 N2 C36 C35 -171.4(2) . . . . ?
C6 N4 C8 C7 -173.5(2) . . . . ?
C12 N4 C8 C7 61.3(3) . . . . ?
Cu3 N4 C8 C7 -50.1(2) . . . . ?
N5 C7 C8 N4 51.9(3) . . . . ?
C6 N4 C12 C11 100.4(2) . . . . ?
C8 N4 C12 C11 -130.9(2) . . . . ?
Cu3 N4 C12 C11 -24.1(2) . . . . ?
N6 C11 C12 N4 51.7(3) . . . . ?
C3 C26 C25 C24 -1.3(4) . . . . ?
C20 C21 C22 C5 -3.0(3) . . . . ?
C20 C21 C22 C23 178.3(3) . . . . ?
O1 C5 C22 C21 -178.8(2) . . . . ?
C6 C5 C22 C21 0.2(4) . . . . ?
O1 C5 C22 C23 0.2(3) . . . . ?
C6 C5 C22 C23 179.2(2) . . . . ?
C4 C23 C22 C21 178.4(3) . . . . ?
C24 C23 C22 C21 0.7(5) . . . . ?
C4 C23 C22 C5 -0.5(3) . . . . ?
C24 C23 C22 C5 -178.2(3) . . . . ?
C26 C25 C24 C23 -0.4(4) . . . . ?
C4 C23 C24 C25 1.1(4) . . . . ?
C22 C23 C24 C25 178.5(3) . . . . ?
C7 N5 C9 C10 67.6(3) . . . . ?
C16 N5 C9 C10 -169.4(2) . . . . ?
Cu3 N5 C9 C10 -45.0(2) . . . . ?
N2 C1 C33 C34 -1.5(4) . . . . ?
C2 C1 C33 C34 -178.9(2) . . . . ?
C1 C33 C34 C35 0.6(4) . . . . ?
C11 N6 C10 C9 -129.0(2) . . . . ?
C13 N6 C10 C9 104.7(2) . . . . ?
Cu3 N6 C10 C9 -18.5(2) . . . . ?
N5 C9 C10 N6 45.4(3) . . . . ?
N2 C36 C35 C34 -0.5(4) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C29 C30 C31 C32 1.6(4) . . . . ?
C9 N5 C16 C18 74.8(3) . . . . ?
C7 N5 C16 C18 -161.4(2) . . . . ?
Cu3 N5 C16 C18 -42.0(3) . . . . ?
C9 N5 C16 C17 -50.8(3) . . . . ?
C7 N5 C16 C17 73.0(3) . . . . ?
Cu3 N5 C16 C17 -167.65(17) . . . . ?
C30 C31 C32 C28 -0.9(4) . . . . ?
N3 C28 C32 C31 -0.7(4) . . . . ?
C27 C28 C32 C31 -178.4(2) . . . . ?

_refine_diff_density_max         1.136
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.124

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_sl503_squeeze
_database_code_depnum_ccdc_archive 'CCDC 1566567'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H70 Cu2 N6 O P2, 2(F6 P)'
_chemical_formula_sum            'C63 H70 Cu2 F12 N6 O P4'
_chemical_formula_weight         1406.21

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'
F F 0.0171 0.0103 '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                   12.5918(10)
_cell_length_b                   12.9671(10)
_cell_length_c                   20.7089(17)
_cell_angle_alpha                86.642(3)
_cell_angle_beta                 84.270(3)
_cell_angle_gamma                82.811(3)
_cell_volume                     3334.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9730
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      25.44

_exptl_crystal_description       fragment
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.812
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74965
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.138
_diffrn_reflns_theta_max         25.437
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12277
_reflns_number_gt                10915
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_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)+(0.0572P)²+6.2404P] 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         12277
_refine_ls_number_parameters     797
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1176
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49143(3) 0.80278(3) 0.18670(2) 0.02381(10) Uani 1 1 d . . . . .
Cu2 Cu 0.10311(2) 0.53132(2) 0.27766(2) 0.01629(9) Uani 1 1 d . . . . .
P1 P 0.49554(6) 0.72807(6) 0.28364(4) 0.02353(16) Uani 1 1 d . . . . .
P2 P 0.17686(5) 0.61786(6) 0.34391(3) 0.01798(15) Uani 1 1 d . . . . .
O1 O 0.45278(15) 0.51849(14) 0.12528(9) 0.0179(4) Uani 1 1 d . . . . .
N4 N 0.20395(18) 0.42749(17) 0.21211(10) 0.0173(4) Uani 1 1 d . . . . .
N6 N 0.00716(18) 0.40795(19) 0.29285(11) 0.0209(5) Uani 1 1 d . . . . .
N5 N 0.01462(17) 0.57612(18) 0.19406(11) 0.0182(5) Uani 1 1 d . . . . .
N1 N 0.49510(19) 0.73595(18) 0.08020(11) 0.0227(5) Uani 1 1 d . . . . .
N2 N 0.6048(2) 0.88161(19) 0.13682(13) 0.0288(6) Uani 1 1 d . . . . .
N3 N 0.34520(19) 0.86108(18) 0.15672(11) 0.0206(5) Uani 1 1 d . . . . .
C1 C 0.3645(2) 0.7327(2) 0.33062(14) 0.0239(6) Uani 1 1 d . . . . .
H1A H 0.3730 0.6971 0.3737 0.029 Uiso 1 1 calc R U . . .
H1B H 0.3353 0.8061 0.3375 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2850(2) 0.6804(2) 0.29570(13) 0.0191(5) Uani 1 1 d . . . . .
H2A H 0.3275 0.6268 0.2685 0.023 Uiso 1 1 calc R U . . .
H2B H 0.2504 0.7337 0.2658 0.023 Uiso 1 1 calc R U . . .
C3 C 0.1554(2) 0.3279(2) 0.21566(14) 0.0221(6) Uani 1 1 d . . . . .
H3A H 0.2134 0.2689 0.2120 0.027 Uiso 1 1 calc R U . . .
H3B H 0.1113 0.3270 0.1788 0.027 Uiso 1 1 calc R U . . .
C4 C 0.0857(2) 0.3149(2) 0.27913(14) 0.0235(6) Uani 1 1 d . . . . .
H4A H 0.0463 0.2538 0.2772 0.028 Uiso 1 1 calc R U . . .
H4B H 0.1323 0.3011 0.3152 0.028 Uiso 1 1 calc R U . . .
C5 C -0.0732(2) 0.4230(2) 0.24424(14) 0.0238(6) Uani 1 1 d . . . . .
H5A H -0.1432 0.4056 0.2654 0.029 Uiso 1 1 calc R U . . .
H5B H -0.0503 0.3740 0.2092 0.029 Uiso 1 1 calc R U . . .
C6 C -0.0884(2) 0.5334(2) 0.21433(13) 0.0217(6) Uani 1 1 d . . . . .
H6A H -0.1295 0.5340 0.1760 0.026 Uiso 1 1 calc R U . . .
H6B H -0.1314 0.5793 0.2463 0.026 Uiso 1 1 calc R U . . .
C7 C 0.0753(2) 0.5197(2) 0.13814(12) 0.0207(6) Uani 1 1 d . . . . .
H7A H 0.0718 0.5654 0.0982 0.025 Uiso 1 1 calc R U . . .
H7B H 0.0409 0.4571 0.1313 0.025 Uiso 1 1 calc R U . . .
C8 C 0.1925(2) 0.4870(2) 0.14963(13) 0.0211(6) Uani 1 1 d . . . . .
H8A H 0.2274 0.4438 0.1138 0.025 Uiso 1 1 calc R U . . .
H8B H 0.2299 0.5498 0.1492 0.025 Uiso 1 1 calc R U . . .
C9 C -0.0050(2) 0.6904(2) 0.17493(14) 0.0237(6) Uani 1 1 d . . . . .
H9 H 0.0638 0.7098 0.1518 0.028 Uiso 1 1 calc R U . . .
C10 C -0.0298(3) 0.7575(3) 0.23334(16) 0.0338(7) Uani 1 1 d . . . . .
H10A H -0.0373 0.8310 0.2187 0.051 Uiso 1 1 calc R U . . .
H10B H 0.0289 0.7436 0.2615 0.051 Uiso 1 1 calc R U . . .
H10C H -0.0970 0.7411 0.2575 0.051 Uiso 1 1 calc R U . . .
C11 C -0.0911(2) 0.7171(2) 0.12771(15) 0.0297(7) Uani 1 1 d . . . . .
H11A H -0.0802 0.6667 0.0935 0.045 Uiso 1 1 calc R U . . .
H11B H -0.0860 0.7872 0.1082 0.045 Uiso 1 1 calc R U . . .
H11C H -0.1623 0.7146 0.1512 0.045 Uiso 1 1 calc R U . . .
C12 C -0.0439(2) 0.4020(3) 0.36153(14) 0.0284(7) Uani 1 1 d . . . . .
H12 H 0.0156 0.3974 0.3905 0.034 Uiso 1 1 calc R U . . .
C13 C -0.1173(3) 0.5012(3) 0.37681(15) 0.0355(8) Uani 1 1 d . . . . .
H13A H -0.0793 0.5615 0.3633 0.053 Uiso 1 1 calc R U . . .
H13B H -0.1385 0.5018 0.4236 0.053 Uiso 1 1 calc R U . . .
H13C H -0.1816 0.5043 0.3534 0.053 Uiso 1 1 calc R U . . .
C14 C -0.1026(3) 0.3060(3) 0.37833(16) 0.0398(8) Uani 1 1 d . . . . .
H14A H -0.1599 0.3060 0.3496 0.060 Uiso 1 1 calc R U . . .
H14B H -0.1339 0.3076 0.4236 0.060 Uiso 1 1 calc R U . . .
H14C H -0.0516 0.2429 0.3726 0.060 Uiso 1 1 calc R U . . .
C15 C 0.3176(2) 0.4101(2) 0.22730(12) 0.0184(5) Uani 1 1 d . . . . .
H15A H 0.3199 0.3694 0.2692 0.022 Uiso 1 1 calc R U . . .
H15B H 0.3399 0.4788 0.2342 0.022 Uiso 1 1 calc R U . . .
C16 C 0.4012(2) 0.3559(2) 0.17914(13) 0.0194(5) Uani 1 1 d . . . . .
C17 C 0.4661(2) 0.4107(2) 0.13491(13) 0.0184(5) Uani 1 1 d . . . . .
C18 C 0.5419(2) 0.5425(2) 0.08520(12) 0.0193(5) Uani 1 1 d . . . . .
C19 C 0.5657(2) 0.6432(2) 0.06529(13) 0.0216(6) Uani 1 1 d . . . . .
C20 C 0.5276(3) 0.8305(2) 0.04286(15) 0.0308(7) Uani 1 1 d . . . . .
H20A H 0.4633 0.8824 0.0401 0.037 Uiso 1 1 calc R U . . .
H20B H 0.5546 0.8115 -0.0019 0.037 Uiso 1 1 calc R U . . .
C21 C 0.6129(3) 0.8802(2) 0.07192(18) 0.0330(7) Uani 1 1 d . . . . .
C22 C 0.6742(3) 0.9315(2) 0.1652(2) 0.0368(8) Uani 1 1 d . . . . .
H22 H 0.6687 0.9317 0.2112 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7528(3) 0.9821(3) 0.1303(2) 0.0439(9) Uani 1 1 d . . . . .
H23 H 0.7993 1.0182 0.1516 0.053 Uiso 1 1 calc R U . . .
C24 C 0.7620(3) 0.9789(2) 0.0639(2) 0.0470(10) Uani 1 1 d . . . . .
H24 H 0.8168 1.0116 0.0388 0.056 Uiso 1 1 calc R U . . .
C25 C 0.6917(3) 0.9280(3) 0.0333(2) 0.0428(9) Uani 1 1 d . . . . .
H25 H 0.6970 0.9259 -0.0127 0.051 Uiso 1 1 calc R U . . .
C26 C 0.3799(2) 0.7282(2) 0.07637(13) 0.0227(6) Uani 1 1 d . . . . .
H26A H 0.3615 0.6622 0.0986 0.027 Uiso 1 1 calc R U . . .
H26B H 0.3662 0.7265 0.0302 0.027 Uiso 1 1 calc R U . . .
C27 C 0.3088(2) 0.8183(2) 0.10711(13) 0.0198(5) Uani 1 1 d . . . . .
C28 C 0.2833(3) 0.9405(2) 0.18535(15) 0.0275(6) Uani 1 1 d . . . . .
H28 H 0.3090 0.9712 0.2204 0.033 Uiso 1 1 calc R U . . .
C29 C 0.1842(3) 0.9794(2) 0.16604(16) 0.0327(7) Uani 1 1 d . . . . .
H29 H 0.1426 1.0362 0.1871 0.039 Uiso 1 1 calc R U . . .
C30 C 0.1459(3) 0.9341(2) 0.11532(16) 0.0327(7) Uani 1 1 d . . . . .
H30 H 0.0773 0.9588 0.1014 0.039 Uiso 1 1 calc R U . . .
C31 C 0.2092(2) 0.8526(2) 0.08545(14) 0.0262(6) Uani 1 1 d . . . . .
H31 H 0.1849 0.8204 0.0505 0.031 Uiso 1 1 calc R U . . .
C32 C 0.6683(2) 0.6473(2) 0.03261(14) 0.0259(6) Uani 1 1 d . . . . .
H32 H 0.6900 0.7133 0.0189 0.031 Uiso 1 1 calc R U . . .
C33 C 0.7398(2) 0.5578(2) 0.01944(13) 0.0239(6) Uani 1 1 d . . . . .
H33 H 0.8093 0.5650 -0.0014 0.029 Uiso 1 1 calc R U . . .
C34 C 0.7120(2) 0.4595(2) 0.03593(13) 0.0229(6) Uani 1 1 d . . . . .
H34 H 0.7595 0.3989 0.0251 0.027 Uiso 1 1 calc R U . . .
C35 C 0.6110(2) 0.4531(2) 0.06927(13) 0.0199(5) Uani 1 1 d . . . . .
C36 C 0.5593(2) 0.3667(2) 0.10042(13) 0.0204(5) Uani 1 1 d . . . . .
C37 C 0.5884(2) 0.2594(2) 0.10636(14) 0.0240(6) Uani 1 1 d . . . . .
H37 H 0.6517 0.2273 0.0832 0.029 Uiso 1 1 calc R U . . .
C38 C 0.5224(2) 0.2011(2) 0.14686(15) 0.0267(6) Uani 1 1 d . . . . .
H38 H 0.5387 0.1275 0.1499 0.032 Uiso 1 1 calc R U . . .
C39 C 0.4320(2) 0.2487(2) 0.18357(14) 0.0242(6) Uani 1 1 d . . . . .
H39 H 0.3902 0.2066 0.2124 0.029 Uiso 1 1 calc R U . . .
C40 C 0.0976(2) 0.7213(2) 0.39032(14) 0.0247(6) Uani 1 1 d . . . . .
C41 C 0.1004(2) 0.8266(3) 0.37389(17) 0.0336(7) Uani 1 1 d . . . . .
H41 H 0.1453 0.8475 0.3370 0.040 Uiso 1 1 calc R U . . .
C42 C 0.0372(3) 0.9021(3) 0.4116(2) 0.0429(9) Uani 1 1 d . . . . .
H42 H 0.0396 0.9739 0.4004 0.052 Uiso 1 1 calc R U . . .
C43 C -0.0283(3) 0.8718(3) 0.46474(18) 0.0408(9) Uani 1 1 d . . . . .
H43 H -0.0705 0.9230 0.4904 0.049 Uiso 1 1 calc R U . . .
C44 C -0.0330(2) 0.7676(3) 0.48106(16) 0.0372(8) Uani 1 1 d . . . . .
H44 H -0.0792 0.7474 0.5175 0.045 Uiso 1 1 calc R U . . .
C45 C 0.0297(2) 0.6919(3) 0.44432(14) 0.0296(7) Uani 1 1 d . . . . .
H45 H 0.0265 0.6203 0.4558 0.035 Uiso 1 1 calc R U . . .
C46 C 0.2449(2) 0.5419(2) 0.40827(13) 0.0198(5) Uani 1 1 d . . . . .
C47 C 0.2651(2) 0.4339(2) 0.40466(13) 0.0223(6) Uani 1 1 d . . . . .
H47 H 0.2384 0.4010 0.3709 0.027 Uiso 1 1 calc R U . . .
C48 C 0.3237(2) 0.3737(3) 0.44987(14) 0.0282(6) Uani 1 1 d . . . . .
H48 H 0.3367 0.3003 0.4469 0.034 Uiso 1 1 calc R U . . .
C49 C 0.3628(2) 0.4214(3) 0.49916(14) 0.0294(7) Uani 1 1 d . . . . .
H49 H 0.4040 0.3808 0.5296 0.035 Uiso 1 1 calc R U . . .
C50 C 0.3420(2) 0.5282(3) 0.50420(13) 0.0273(6) Uani 1 1 d . . . . .
H50 H 0.3687 0.5604 0.5383 0.033 Uiso 1 1 calc R U . . .
C51 C 0.2824(2) 0.5885(2) 0.45963(13) 0.0229(6) Uani 1 1 d . . . . .
H51 H 0.2671 0.6616 0.4640 0.027 Uiso 1 1 calc R U . . .
C52 C 0.5454(2) 0.5897(2) 0.28318(14) 0.0233(6) Uani 1 1 d . . . . .
C53 C 0.5167(2) 0.5180(2) 0.33294(15) 0.0280(6) Uani 1 1 d . . . . .
H53 H 0.4706 0.5409 0.3698 0.034 Uiso 1 1 calc R U . . .
C54 C 0.5554(2) 0.4135(2) 0.32873(16) 0.0316(7) Uani 1 1 d . . . . .
H54 H 0.5344 0.3652 0.3624 0.038 Uiso 1 1 calc R U . . .
C55 C 0.6241(2) 0.3786(2) 0.27630(16) 0.0301(7) Uani 1 1 d . . . . .
H55 H 0.6498 0.3067 0.2738 0.036 Uiso 1 1 calc R U . . .
C56 C 0.6555(2) 0.4492(2) 0.22725(15) 0.0273(6) Uani 1 1 d . . . . .
H56 H 0.7042 0.4262 0.1915 0.033 Uiso 1 1 calc R U . . .
C57 C 0.6153(2) 0.5541(2) 0.23078(14) 0.0253(6) Uani 1 1 d . . . . .
H57 H 0.6360 0.6020 0.1968 0.030 Uiso 1 1 calc R U . . .
C58 C 0.5761(2) 0.7773(2) 0.34178(17) 0.0309(7) Uani 1 1 d . . . . .
C59 C 0.6841(3) 0.7510(3) 0.33769(16) 0.0397(9) Uani 1 1 d . . . . .
H59 H 0.7173 0.7084 0.3037 0.048 Uiso 1 1 calc R U . . .
C60 C 0.7474(2) 0.7840(3) 0.38126(15) 0.0322(7) Uani 1 1 d . . . . .
H60 H 0.8232 0.7668 0.3755 0.039 Uiso 1 1 calc R U . . .
C61 C 0.7019(3) 0.8416(3) 0.43302(18) 0.0370(8) Uani 1 1 d . . . . .
H61 H 0.7460 0.8648 0.4625 0.044 Uiso 1 1 calc R U . . .
C62 C 0.5909(3) 0.8654(3) 0.44158(17) 0.0378(8) Uani 1 1 d . . . . .
H62 H 0.5585 0.9028 0.4780 0.045 Uiso 1 1 calc R U . . .
C63 C 0.5273(3) 0.8345(3) 0.39703(16) 0.0344(7) Uani 1 1 d . . . . .
H63 H 0.4514 0.8510 0.4029 0.041 Uiso 1 1 calc R U . . .
P3 P 0.97047(6) 0.22769(6) 0.06290(4) 0.02302(16) Uani 1 1 d . . . . .
F1 F 0.93304(17) 0.28983(16) -0.00169(9) 0.0423(5) Uani 1 1 d . . . . .
F2 F 0.9276(2) 0.32738(17) 0.10313(11) 0.0549(6) Uani 1 1 d . . . . .
F3 F 0.85361(18) 0.19209(18) 0.07461(12) 0.0523(6) Uani 1 1 d . . . . .
F4 F 1.0103(2) 0.12913(18) 0.02119(12) 0.0629(7) Uani 1 1 d . . . . .
F5 F 1.0061(2) 0.1683(2) 0.12738(11) 0.0660(8) Uani 1 1 d . . . . .
F6 F 1.0851(2) 0.2663(3) 0.04881(14) 0.0777(9) Uani 1 1 d . . . . .
P4 P 0.29887(7) 0.08946(6) 0.35644(4) 0.02760(18) Uani 1 1 d . . . . .
F7 F 0.3764(2) 0.08238(18) 0.41254(10) 0.0508(6) Uani 1 1 d . . . . .
F8 F 0.20133(19) 0.13629(18) 0.40446(11) 0.0538(6) Uani 1 1 d . . . . .
F9 F 0.3247(2) 0.20452(18) 0.33694(12) 0.0587(6) Uani 1 1 d . . . . .
F10 F 0.39617(18) 0.0410(2) 0.30803(11) 0.0632(7) Uani 1 1 d . . . . .
F11 F 0.2232(2) 0.0988(2) 0.29842(13) 0.0742(9) Uani 1 1 d . . . . .
F12 F 0.2726(2) -0.02435(17) 0.37381(19) 0.0852(10) 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
Cu1 N2 2.024(3) . ?
Cu1 N3 2.043(2) . ?
Cu1 P1 2.1798(8) . ?
Cu1 N1 2.411(2) . ?
Cu2 N6 2.113(2) . ?
Cu2 N5 2.164(2) . ?
Cu2 P2 2.1679(7) . ?
Cu2 N4 2.170(2) . ?
P1 C52 1.825(3) . ?
P1 C1 1.826(3) . ?
P1 C58 1.840(3) . ?
P2 C40 1.828(3) . ?
P2 C46 1.828(3) . ?
P2 C2 1.849(3) . ?
O1 C18 1.385(3) . ?
O1 C17 1.391(3) . ?
N4 C8 1.477(3) . ?
N4 C15 1.482(3) . ?
N4 C3 1.491(3) . ?
N6 C4 1.483(4) . ?
N6 C5 1.486(3) . ?
N6 C12 1.503(3) . ?
N5 C6 1.486(3) . ?
N5 C7 1.498(3) . ?
N5 C9 1.508(4) . ?
N1 C19 1.433(4) . ?
N1 C26 1.476(4) . ?
N1 C20 1.490(4) . ?
N2 C21 1.339(5) . ?
N2 C22 1.347(4) . ?
N3 C28 1.341(4) . ?
N3 C27 1.341(4) . ?
C1 C2 1.535(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.520(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.524(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.521(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.515(4) . ?
C9 C11 1.526(4) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.516(5) . ?
C12 C14 1.532(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.511(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.390(4) . ?
C16 C39 1.396(4) . ?
C17 C36 1.389(4) . ?
C18 C35 1.394(4) . ?
C18 C19 1.406(4) . ?
C19 C32 1.402(4) . ?
C20 C21 1.509(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C25 1.396(5) . ?
C22 C23 1.377(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.512(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C31 1.385(4) . ?
C28 C29 1.375(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.399(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.453(4) . ?
C36 C37 1.395(4) . ?
C37 C38 1.381(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.392(5) . ?
C40 C45 1.403(4) . ?
C41 C42 1.404(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.397(4) . ?
C46 C51 1.403(4) . ?
C47 C48 1.392(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.384(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.390(4) . ?
C52 C53 1.399(4) . ?
C53 C54 1.386(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.380(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.394(4) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.355(4) . ?
C58 C63 1.443(5) . ?
C59 C60 1.381(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.378(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.389(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.387(5) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
P3 F5 1.578(2) . ?
P3 F6 1.581(2) . ?
P3 F4 1.586(2) . ?
P3 F2 1.587(2) . ?
P3 F3 1.588(2) . ?
P3 F1 1.602(2) . ?
P4 F12 1.566(2) . ?
P4 F7 1.582(2) . ?
P4 F8 1.583(2) . ?
P4 F9 1.587(2) . ?
P4 F10 1.593(2) . ?
P4 F11 1.596(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N3 108.28(10) . . ?
N2 Cu1 P1 127.68(8) . . ?
N3 Cu1 P1 118.05(7) . . ?
N2 Cu1 N1 79.24(10) . . ?
N3 Cu1 N1 76.26(9) . . ?
P1 Cu1 N1 132.88(6) . . ?
N6 Cu2 N5 85.56(9) . . ?
N6 Cu2 P2 132.33(6) . . ?
N5 Cu2 P2 133.47(6) . . ?
N6 Cu2 N4 84.40(9) . . ?
N5 Cu2 N4 84.44(8) . . ?
P2 Cu2 N4 119.57(6) . . ?
C52 P1 C1 104.21(13) . . ?
C52 P1 C58 102.91(13) . . ?
C1 P1 C58 101.13(14) . . ?
C52 P1 Cu1 113.38(10) . . ?
C1 P1 Cu1 114.27(10) . . ?
C58 P1 Cu1 119.07(11) . . ?
C40 P2 C46 100.85(13) . . ?
C40 P2 C2 105.55(14) . . ?
C46 P2 C2 104.16(12) . . ?
C40 P2 Cu2 120.92(9) . . ?
C46 P2 Cu2 116.59(9) . . ?
C2 P2 Cu2 107.18(9) . . ?
C18 O1 C17 105.7(2) . . ?
C8 N4 C15 111.5(2) . . ?
C8 N4 C3 113.0(2) . . ?
C15 N4 C3 111.4(2) . . ?
C8 N4 Cu2 100.37(15) . . ?
C15 N4 Cu2 112.97(15) . . ?
C3 N4 Cu2 107.07(16) . . ?
C4 N6 C5 110.6(2) . . ?
C4 N6 C12 111.0(2) . . ?
C5 N6 C12 112.7(2) . . ?
C4 N6 Cu2 102.93(16) . . ?
C5 N6 Cu2 107.72(17) . . ?
C12 N6 Cu2 111.43(17) . . ?
C6 N5 C7 111.2(2) . . ?
C6 N5 C9 110.9(2) . . ?
C7 N5 C9 109.0(2) . . ?
C6 N5 Cu2 101.24(15) . . ?
C7 N5 Cu2 106.43(16) . . ?
C9 N5 Cu2 117.78(17) . . ?
C19 N1 C26 114.9(2) . . ?
C19 N1 C20 113.3(2) . . ?
C26 N1 C20 110.7(2) . . ?
C19 N1 Cu1 118.24(17) . . ?
C26 N1 Cu1 101.15(16) . . ?
C20 N1 Cu1 96.57(17) . . ?
C21 N2 C22 118.8(3) . . ?
C21 N2 Cu1 117.3(2) . . ?
C22 N2 Cu1 123.9(2) . . ?
C28 N3 C27 118.5(2) . . ?
C28 N3 Cu1 122.27(19) . . ?
C27 N3 Cu1 119.27(18) . . ?
C2 C1 P1 111.3(2) . . ?
C2 C1 H1A 109.4 . . ?
P1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
P1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 P2 119.59(19) . . ?
C1 C2 H2A 107.4 . . ?
P2 C2 H2A 107.4 . . ?
C1 C2 H2B 107.4 . . ?
P2 C2 H2B 107.4 . . ?
H2A C2 H2B 107.0 . . ?
N4 C3 C4 111.2(2) . . ?
N4 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N4 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N6 C4 C3 112.5(2) . . ?
N6 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
N6 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N6 C5 C6 113.4(2) . . ?
N6 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N6 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N5 C6 C5 113.4(2) . . ?
N5 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N5 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N5 C7 C8 112.0(2) . . ?
N5 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N5 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N4 C8 C7 112.2(2) . . ?
N4 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
N4 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N5 C9 C10 112.3(2) . . ?
N5 C9 C11 113.9(2) . . ?
C10 C9 C11 110.3(2) . . ?
N5 C9 H9 106.6 . . ?
C10 C9 H9 106.6 . . ?
C11 C9 H9 106.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 C13 110.7(3) . . ?
N6 C12 C14 114.1(3) . . ?
C13 C12 C14 111.1(3) . . ?
N6 C12 H12 106.9 . . ?
C13 C12 H12 106.9 . . ?
C14 C12 H12 106.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 119.0(2) . . ?
N4 C15 H15A 107.6 . . ?
C16 C15 H15A 107.6 . . ?
N4 C15 H15B 107.6 . . ?
C16 C15 H15B 107.6 . . ?
H15A C15 H15B 107.0 . . ?
C17 C16 C39 114.8(2) . . ?
C17 C16 C15 122.0(2) . . ?
C39 C16 C15 122.2(2) . . ?
C36 C17 C16 124.3(2) . . ?
C36 C17 O1 111.2(2) . . ?
C16 C17 O1 124.1(2) . . ?
O1 C18 C35 111.3(2) . . ?
O1 C18 C19 125.8(2) . . ?
C35 C18 C19 122.8(2) . . ?
C32 C19 C18 114.6(3) . . ?
C32 C19 N1 121.6(3) . . ?
C18 C19 N1 123.7(2) . . ?
N1 C20 C21 114.1(3) . . ?
N1 C20 H20A 108.7 . . ?
C21 C20 H20A 108.7 . . ?
N1 C20 H20B 108.7 . . ?
C21 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
N2 C21 C25 121.7(3) . . ?
N2 C21 C20 116.3(3) . . ?
C25 C21 C20 121.9(3) . . ?
N2 C22 C23 122.9(4) . . ?
N2 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C24 C23 C22 118.1(4) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C21 118.2(4) . . ?
C24 C25 H25 120.9 . . ?
C21 C25 H25 120.9 . . ?
N1 C26 C27 112.0(2) . . ?
N1 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
N1 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
N3 C27 C31 122.1(3) . . ?
N3 C27 C26 117.1(2) . . ?
C31 C27 C26 120.8(2) . . ?
N3 C28 C29 122.6(3) . . ?
N3 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C30 118.8(3) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C31 C30 C29 118.9(3) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C27 119.1(3) . . ?
C30 C31 H31 120.5 . . ?
C27 C31 H31 120.5 . . ?
C33 C32 C19 122.5(3) . . ?
C33 C32 H32 118.7 . . ?
C19 C32 H32 118.7 . . ?
C34 C33 C32 121.8(3) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 117.0(3) . . ?
C33 C34 H34 121.5 . . ?
C35 C34 H34 121.5 . . ?
C18 C35 C34 121.1(3) . . ?
C18 C35 C36 105.7(2) . . ?
C34 C35 C36 132.7(3) . . ?
C17 C36 C37 119.3(3) . . ?
C17 C36 C35 106.0(2) . . ?
C37 C36 C35 134.4(3) . . ?
C38 C37 C36 118.1(3) . . ?
C38 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
C37 C38 C39 121.1(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C16 C39 C38 122.2(3) . . ?
C16 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C41 C40 C45 119.1(3) . . ?
C41 C40 P2 123.2(2) . . ?
C45 C40 P2 117.7(2) . . ?
C40 C41 C42 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 119.9(4) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.5(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C45 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C40 120.1(3) . . ?
C44 C45 H45 120.0 . . ?
C40 C45 H45 120.0 . . ?
C47 C46 C51 118.5(3) . . ?
C47 C46 P2 119.0(2) . . ?
C51 C46 P2 122.4(2) . . ?
C48 C47 C46 121.0(3) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C49 C48 C47 119.6(3) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C50 C49 C48 120.2(3) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C51 120.4(3) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C46 120.2(3) . . ?
C50 C51 H51 119.9 . . ?
C46 C51 H51 119.9 . . ?
C57 C52 C53 118.5(3) . . ?
C57 C52 P1 118.3(2) . . ?
C53 C52 P1 123.2(2) . . ?
C54 C53 C52 120.2(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 120.9(3) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C54 C55 C56 119.6(3) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C55 C56 C57 119.6(3) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C52 C57 C56 121.1(3) . . ?
C52 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C59 C58 C63 117.4(3) . . ?
C59 C58 P1 120.2(3) . . ?
C63 C58 P1 122.1(2) . . ?
C58 C59 C60 122.1(3) . . ?
C58 C59 H59 118.9 . . ?
C60 C59 H59 118.9 . . ?
C61 C60 C59 120.8(3) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C60 C61 C62 119.3(3) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
C63 C62 C61 120.1(3) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C58 120.2(3) . . ?
C62 C63 H63 119.9 . . ?
C58 C63 H63 119.9 . . ?
F5 P3 F6 90.14(16) . . ?
F5 P3 F4 92.21(14) . . ?
F6 P3 F4 90.12(17) . . ?
F5 P3 F2 89.36(14) . . ?
F6 P3 F2 90.85(16) . . ?
F4 P3 F2 178.15(14) . . ?
F5 P3 F3 92.24(15) . . ?
F6 P3 F3 177.58(16) . . ?
F4 P3 F3 90.16(14) . . ?
F2 P3 F3 88.80(13) . . ?
F5 P3 F1 178.86(13) . . ?
F6 P3 F1 90.06(14) . . ?
F4 P3 F1 88.92(12) . . ?
F2 P3 F1 89.51(12) . . ?
F3 P3 F1 87.55(13) . . ?
F12 P4 F7 91.20(16) . . ?
F12 P4 F8 91.85(16) . . ?
F7 P4 F8 90.47(13) . . ?
F12 P4 F9 178.48(18) . . ?
F7 P4 F9 90.19(13) . . ?
F8 P4 F9 88.75(14) . . ?
F12 P4 F10 87.43(17) . . ?
F7 P4 F10 89.88(13) . . ?
F8 P4 F10 179.21(15) . . ?
F9 P4 F10 91.96(16) . . ?
F12 P4 F11 90.29(18) . . ?
F7 P4 F11 178.16(17) . . ?
F8 P4 F11 90.56(14) . . ?
F9 P4 F11 88.31(16) . . ?
F10 P4 F11 89.11(13) . . ?

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
C52 P1 C1 C2 -65.5(2) . . . . ?
C58 P1 C1 C2 -172.0(2) . . . . ?
Cu1 P1 C1 C2 58.8(2) . . . . ?
P1 C1 C2 P2 150.52(16) . . . . ?
C40 P2 C2 C1 59.9(2) . . . . ?
C46 P2 C2 C1 -45.9(2) . . . . ?
Cu2 P2 C2 C1 -170.03(19) . . . . ?
C8 N4 C3 C4 -132.5(2) . . . . ?
C15 N4 C3 C4 101.0(3) . . . . ?
Cu2 N4 C3 C4 -23.0(2) . . . . ?
C5 N6 C4 C3 66.1(3) . . . . ?
C12 N6 C4 C3 -168.0(2) . . . . ?
Cu2 N6 C4 C3 -48.7(2) . . . . ?
N4 C3 C4 N6 50.5(3) . . . . ?
C4 N6 C5 C6 -130.2(2) . . . . ?
C12 N6 C5 C6 104.8(3) . . . . ?
Cu2 N6 C5 C6 -18.5(3) . . . . ?
C7 N5 C6 C5 67.6(3) . . . . ?
C9 N5 C6 C5 -170.9(2) . . . . ?
Cu2 N5 C6 C5 -45.1(2) . . . . ?
N6 C5 C6 N5 45.9(3) . . . . ?
C6 N5 C7 C8 -131.4(2) . . . . ?
C9 N5 C7 C8 106.0(2) . . . . ?
Cu2 N5 C7 C8 -22.0(3) . . . . ?
C15 N4 C8 C7 -171.3(2) . . . . ?
C3 N4 C8 C7 62.2(3) . . . . ?
Cu2 N4 C8 C7 -51.4(2) . . . . ?
N5 C7 C8 N4 53.0(3) . . . . ?
C6 N5 C9 C10 77.3(3) . . . . ?
C7 N5 C9 C10 -160.0(2) . . . . ?
Cu2 N5 C9 C10 -38.7(3) . . . . ?
C6 N5 C9 C11 -49.0(3) . . . . ?
C7 N5 C9 C11 73.8(3) . . . . ?
Cu2 N5 C9 C11 -164.94(19) . . . . ?
C4 N6 C12 C13 175.5(2) . . . . ?
C5 N6 C12 C13 -59.8(3) . . . . ?
Cu2 N6 C12 C13 61.4(3) . . . . ?
C4 N6 C12 C14 -58.4(3) . . . . ?
C5 N6 C12 C14 66.3(3) . . . . ?
Cu2 N6 C12 C14 -172.5(2) . . . . ?
C8 N4 C15 C16 -56.8(3) . . . . ?
C3 N4 C15 C16 70.4(3) . . . . ?
Cu2 N4 C15 C16 -168.99(19) . . . . ?
N4 C15 C16 C17 98.1(3) . . . . ?
N4 C15 C16 C39 -93.8(3) . . . . ?
C39 C16 C17 C36 -4.6(4) . . . . ?
C15 C16 C17 C36 164.3(3) . . . . ?
C39 C16 C17 O1 -176.7(2) . . . . ?
C15 C16 C17 O1 -7.8(4) . . . . ?
C18 O1 C17 C36 -1.8(3) . . . . ?
C18 O1 C17 C16 171.2(3) . . . . ?
C17 O1 C18 C35 0.0(3) . . . . ?
C17 O1 C18 C19 -176.4(3) . . . . ?
O1 C18 C19 C32 171.1(2) . . . . ?
C35 C18 C19 C32 -4.9(4) . . . . ?
O1 C18 C19 N1 -5.1(4) . . . . ?
C35 C18 C19 N1 178.9(3) . . . . ?
C26 N1 C19 C32 144.4(3) . . . . ?
C20 N1 C19 C32 15.8(4) . . . . ?
Cu1 N1 C19 C32 -96.1(3) . . . . ?
C26 N1 C19 C18 -39.6(4) . . . . ?
C20 N1 C19 C18 -168.3(3) . . . . ?
Cu1 N1 C19 C18 79.8(3) . . . . ?
C19 N1 C20 C21 -83.0(3) . . . . ?
C26 N1 C20 C21 146.2(3) . . . . ?
Cu1 N1 C20 C21 41.7(3) . . . . ?
C22 N2 C21 C25 0.6(4) . . . . ?
Cu1 N2 C21 C25 -177.0(2) . . . . ?
C22 N2 C21 C20 -175.3(3) . . . . ?
Cu1 N2 C21 C20 7.1(3) . . . . ?
N1 C20 C21 N2 -38.7(4) . . . . ?
N1 C20 C21 C25 145.4(3) . . . . ?
C21 N2 C22 C23 0.6(5) . . . . ?
Cu1 N2 C22 C23 178.0(2) . . . . ?
N2 C22 C23 C24 -1.8(5) . . . . ?
C22 C23 C24 C25 1.7(5) . . . . ?
C23 C24 C25 C21 -0.6(5) . . . . ?
N2 C21 C25 C24 -0.6(5) . . . . ?
C20 C21 C25 C24 175.1(3) . . . . ?
C19 N1 C26 C27 166.9(2) . . . . ?
C20 N1 C26 C27 -63.2(3) . . . . ?
Cu1 N1 C26 C27 38.3(2) . . . . ?
C28 N3 C27 C31 -0.9(4) . . . . ?
Cu1 N3 C27 C31 178.5(2) . . . . ?
C28 N3 C27 C26 -179.4(3) . . . . ?
Cu1 N3 C27 C26 0.0(3) . . . . ?
N1 C26 C27 N3 -30.4(3) . . . . ?
N1 C26 C27 C31 151.1(3) . . . . ?
C27 N3 C28 C29 0.3(5) . . . . ?
Cu1 N3 C28 C29 -179.1(3) . . . . ?
N3 C28 C29 C30 0.6(5) . . . . ?
C28 C29 C30 C31 -0.8(5) . . . . ?
C29 C30 C31 C27 0.2(5) . . . . ?
N3 C27 C31 C30 0.7(4) . . . . ?
C26 C27 C31 C30 179.1(3) . . . . ?
C18 C19 C32 C33 1.6(4) . . . . ?
N1 C19 C32 C33 177.9(3) . . . . ?
C19 C32 C33 C34 2.3(5) . . . . ?
C32 C33 C34 C35 -3.0(4) . . . . ?
O1 C18 C35 C34 -172.2(2) . . . . ?
C19 C18 C35 C34 4.4(4) . . . . ?
O1 C18 C35 C36 1.6(3) . . . . ?
C19 C18 C35 C36 178.2(3) . . . . ?
C33 C34 C35 C18 -0.2(4) . . . . ?
C33 C34 C35 C36 -172.0(3) . . . . ?
C16 C17 C36 C37 4.3(4) . . . . ?
O1 C17 C36 C37 177.3(2) . . . . ?
C16 C17 C36 C35 -170.2(3) . . . . ?
O1 C17 C36 C35 2.8(3) . . . . ?
C18 C35 C36 C17 -2.6(3) . . . . ?
C34 C35 C36 C17 170.1(3) . . . . ?
C18 C35 C36 C37 -175.9(3) . . . . ?
C34 C35 C36 C37 -3.2(5) . . . . ?
C17 C36 C37 C38 -0.2(4) . . . . ?
C35 C36 C37 C38 172.5(3) . . . . ?
C36 C37 C38 C39 -3.2(4) . . . . ?
C17 C16 C39 C38 1.0(4) . . . . ?
C15 C16 C39 C38 -167.9(3) . . . . ?
C37 C38 C39 C16 2.8(5) . . . . ?
C46 P2 C40 C41 127.1(2) . . . . ?
C2 P2 C40 C41 18.9(3) . . . . ?
Cu2 P2 C40 C41 -102.7(2) . . . . ?
C46 P2 C40 C45 -54.0(2) . . . . ?
C2 P2 C40 C45 -162.2(2) . . . . ?
Cu2 P2 C40 C45 76.2(2) . . . . ?
C45 C40 C41 C42 1.0(4) . . . . ?
P2 C40 C41 C42 179.8(2) . . . . ?
C40 C41 C42 C43 -0.4(5) . . . . ?
C41 C42 C43 C44 -0.5(5) . . . . ?
C42 C43 C44 C45 0.9(5) . . . . ?
C43 C44 C45 C40 -0.3(4) . . . . ?
C41 C40 C45 C44 -0.6(4) . . . . ?
P2 C40 C45 C44 -179.5(2) . . . . ?
C40 P2 C46 C47 145.4(2) . . . . ?
C2 P2 C46 C47 -105.3(2) . . . . ?
Cu2 P2 C46 C47 12.5(2) . . . . ?
C40 P2 C46 C51 -37.8(3) . . . . ?
C2 P2 C46 C51 71.4(2) . . . . ?
Cu2 P2 C46 C51 -170.73(19) . . . . ?
C51 C46 C47 C48 -1.8(4) . . . . ?
P2 C46 C47 C48 175.1(2) . . . . ?
C46 C47 C48 C49 -0.1(4) . . . . ?
C47 C48 C49 C50 1.2(4) . . . . ?
C48 C49 C50 C51 -0.5(4) . . . . ?
C49 C50 C51 C46 -1.4(4) . . . . ?
C47 C46 C51 C50 2.5(4) . . . . ?
P2 C46 C51 C50 -174.3(2) . . . . ?
C1 P1 C52 C57 151.5(2) . . . . ?
C58 P1 C52 C57 -103.3(2) . . . . ?
Cu1 P1 C52 C57 26.7(2) . . . . ?
C1 P1 C52 C53 -28.5(3) . . . . ?
C58 P1 C52 C53 76.7(3) . . . . ?
Cu1 P1 C52 C53 -153.3(2) . . . . ?
C57 C52 C53 C54 -1.6(4) . . . . ?
P1 C52 C53 C54 178.4(2) . . . . ?
C52 C53 C54 C55 1.2(5) . . . . ?
C53 C54 C55 C56 0.4(5) . . . . ?
C54 C55 C56 C57 -1.5(4) . . . . ?
C53 C52 C57 C56 0.5(4) . . . . ?
P1 C52 C57 C56 -179.5(2) . . . . ?
C55 C56 C57 C52 1.0(4) . . . . ?
C52 P1 C58 C59 47.2(3) . . . . ?
C1 P1 C58 C59 154.8(3) . . . . ?
Cu1 P1 C58 C59 -79.2(3) . . . . ?
C52 P1 C58 C63 -125.6(3) . . . . ?
C1 P1 C58 C63 -18.0(3) . . . . ?
Cu1 P1 C58 C63 108.0(3) . . . . ?
C63 C58 C59 C60 -5.2(6) . . . . ?
P1 C58 C59 C60 -178.3(3) . . . . ?
C58 C59 C60 C61 3.2(6) . . . . ?
C59 C60 C61 C62 0.8(6) . . . . ?
C60 C61 C62 C63 -2.3(5) . . . . ?
C61 C62 C63 C58 0.2(5) . . . . ?
C59 C58 C63 C62 3.5(5) . . . . ?
P1 C58 C63 C62 176.5(3) . . . . ?

_refine_diff_density_max         1.679
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.078

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_sl136
_database_code_depnum_ccdc_archive 'CCDC 1566564'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H47 Cl Cu2 N7 O5, Cl O4, C4 H10 O'
_chemical_formula_sum            'C42 H57 Cl2 Cu2 N7 O10'
_chemical_formula_weight         1017.92

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   16.6002(7)
_cell_length_b                   17.2054(7)
_cell_length_c                   31.5780(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9019.1(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5610
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      26.29

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             4240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    1.126
_shelx_estimated_absorpt_T_min   0.614
_shelx_estimated_absorpt_T_max   0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_process_details   'Bruker APEX2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109894
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.367
_diffrn_reflns_theta_max         25.430
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8296
_reflns_number_gt                6858
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_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)+(0.0597P)²+19.5710P] 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         8296
_refine_ls_number_parameters     547
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.80476(2) -0.03771(2) -0.07112(2) 0.02310(12) Uani 1 1 d . . . . .
Cu2 Cu 0.78325(3) 0.07766(3) 0.14472(2) 0.03054(13) Uani 1 1 d . . . . .
Cl1 Cl 0.89283(4) -0.14856(4) -0.00840(2) 0.02131(17) Uani 1 1 d . . . . .
Cl2 Cl 0.08206(5) 0.39187(5) 0.22576(3) 0.0340(2) Uani 1 1 d . . . . .
O1 O 0.81117(12) -0.12868(12) -0.02177(7) 0.0251(5) Uani 1 1 d . . . . .
O2 O 0.92489(14) -0.20652(14) -0.03675(7) 0.0319(5) Uani 1 1 d . . . . .
O3 O 0.89035(15) -0.17862(14) 0.03381(7) 0.0364(6) Uani 1 1 d . . . . .
O4 O 0.94193(14) -0.07985(13) -0.01018(8) 0.0354(6) Uani 1 1 d . . . . .
O5 O 0.65839(12) -0.00922(12) 0.00138(6) 0.0210(4) Uani 1 1 d . . . . .
O6 O 0.11588(19) 0.46811(16) 0.22935(9) 0.0503(7) Uani 1 1 d . . . . .
O7 O 0.08393(19) 0.36921(16) 0.18207(9) 0.0518(7) Uani 1 1 d . . . . .
O8 O 0.13087(19) 0.33777(18) 0.24923(9) 0.0570(8) Uani 1 1 d . . . . .
O9 O 0.0019(2) 0.3908(2) 0.24024(15) 0.0863(13) Uani 1 1 d . . . . .
O10 O 0.4585(2) 0.20360(18) 0.18018(9) 0.0577(8) Uani 1 1 d . . . . .
N3 N 0.81597(15) 0.06986(14) -0.05406(8) 0.0198(5) Uani 1 1 d . . . . .
N1 N 0.67636(16) 0.00206(15) -0.08946(8) 0.0238(6) Uani 1 1 d . . . . .
N7 N 0.7493(2) 0.03069(19) 0.19521(9) 0.0367(7) Uani 1 1 d . . . . .
N2 N 0.79209(17) -0.10181(16) -0.12180(9) 0.0279(6) Uani 1 1 d . . . . .
C1 C 0.75238(18) 0.11698(17) -0.06000(9) 0.0201(6) Uani 1 1 d . . . . .
C2 C 0.67311(19) 0.08356(17) -0.07548(10) 0.0228(7) Uani 1 1 d . . . . .
H2A H 0.6331 0.0878 -0.0524 0.027 Uiso 1 1 calc R U . . .
H2B H 0.6536 0.1157 -0.0994 0.027 Uiso 1 1 calc R U . . .
C3 C 0.61806(18) -0.04751(18) -0.07055(10) 0.0236(7) Uani 1 1 d . . . . .
C4 C 0.61073(17) -0.05110(17) -0.02670(10) 0.0214(6) Uani 1 1 d . . . . .
C5 C 0.63244(18) -0.03089(18) 0.04148(10) 0.0222(7) Uani 1 1 d . . . . .
C6 C 0.66430(18) -0.00372(19) 0.07926(10) 0.0242(7) Uani 1 1 d D . . . .
N4A N 0.7350(4) 0.0453(4) 0.0816(3) 0.022(3) Uiso 0.599(2) 1 d D . P A 1
N5A N 0.8984(3) 0.0799(3) 0.11348(15) 0.0252(12) Uiso 0.599(2) 1 d D . P A 1
N6A N 0.7697(3) 0.1915(3) 0.12553(16) 0.0249(12) Uiso 0.599(2) 1 d D . P A 1
C7A C 0.8835(3) 0.0548(3) 0.06880(16) 0.0266(4) Uiso 0.599(2) 1 d D . P A 1
H7A1 H 0.9302 0.0240 0.0590 0.032 Uiso 0.599(2) 1 calc R U P A 1
H7A2 H 0.8800 0.1017 0.0507 0.032 Uiso 0.599(2) 1 calc R U P A 1
C8A C 0.8067(4) 0.0065(3) 0.0626(2) 0.0266(4) Uiso 0.599(2) 1 d D . P A 1
H8A1 H 0.7974 -0.0016 0.0320 0.032 Uiso 0.599(2) 1 calc R U P A 1
H8A2 H 0.8141 -0.0452 0.0759 0.032 Uiso 0.599(2) 1 calc R U P A 1
C9A C 0.9181(3) 0.1632(3) 0.11538(18) 0.0266(4) Uiso 0.599(2) 1 d D . P A 1
H9A1 H 0.9628 0.1742 0.0955 0.032 Uiso 0.599(2) 1 calc R U P A 1
H9A2 H 0.9369 0.1762 0.1443 0.032 Uiso 0.599(2) 1 calc R U P A 1
C10A C 0.8465(3) 0.2148(3) 0.10427(18) 0.0266(4) Uiso 0.599(2) 1 d D . P A 1
H10A H 0.8594 0.2690 0.1123 0.032 Uiso 0.599(2) 1 calc R U P A 1
H10B H 0.8384 0.2135 0.0732 0.032 Uiso 0.599(2) 1 calc R U P A 1
C11A C 0.7031(3) 0.1851(3) 0.09498(17) 0.0266(4) Uiso 0.599(2) 1 d D . P A 1
H11A H 0.6526 0.1743 0.1106 0.032 Uiso 0.599(2) 1 calc R U P A 1
H11B H 0.6965 0.2356 0.0804 0.032 Uiso 0.599(2) 1 calc R U P A 1
C12A C 0.7157(5) 0.1211(4) 0.0615(2) 0.0266(4) Uiso 0.599(2) 1 d D . P A 1
H12A H 0.7602 0.1363 0.0424 0.032 Uiso 0.599(2) 1 calc R U P A 1
H12B H 0.6662 0.1157 0.0443 0.032 Uiso 0.599(2) 1 calc R U P A 1
C13A C 0.7471(4) 0.2430(3) 0.16214(19) 0.0311(13) Uiso 0.599(2) 1 d D . P A 1
H13A H 0.6999 0.2183 0.1765 0.037 Uiso 0.599(2) 1 calc R U P A 1
C14A C 0.8152(5) 0.2465(5) 0.1947(3) 0.0457(7) Uiso 0.599(2) 1 d D . P A 1
H14A H 0.8317 0.1936 0.2022 0.068 Uiso 0.599(2) 1 calc R U P A 1
H14B H 0.7963 0.2736 0.2201 0.068 Uiso 0.599(2) 1 calc R U P A 1
H14C H 0.8611 0.2746 0.1826 0.068 Uiso 0.599(2) 1 calc R U P A 1
C15A C 0.7216(4) 0.3242(4) 0.1496(2) 0.0457(7) Uiso 0.599(2) 1 d D . P A 1
H15A H 0.7670 0.3511 0.1362 0.068 Uiso 0.599(2) 1 calc R U P A 1
H15B H 0.7047 0.3530 0.1749 0.068 Uiso 0.599(2) 1 calc R U P A 1
H15C H 0.6766 0.3212 0.1296 0.068 Uiso 0.599(2) 1 calc R U P A 1
C16A C 0.9663(4) 0.0320(4) 0.1317(2) 0.0366(14) Uiso 0.599(2) 1 d D . P A 1
H16A H 1.0083 0.0682 0.1205 0.044 Uiso 0.599(2) 1 calc R U P A 1
C17A C 0.9843(5) 0.0545(5) 0.1778(2) 0.0457(7) Uiso 0.599(2) 1 d D . P A 1
H17A H 1.0223 0.0171 0.1900 0.068 Uiso 0.599(2) 1 calc R U P A 1
H17B H 0.9342 0.0541 0.1942 0.068 Uiso 0.599(2) 1 calc R U P A 1
H17C H 1.0080 0.1067 0.1786 0.068 Uiso 0.599(2) 1 calc R U P A 1
C18A C 1.0178(4) -0.0259(4) 0.1347(2) 0.0457(7) Uiso 0.599(2) 1 d . . P A 1
H18A H 0.9908 -0.0746 0.1273 0.068 Uiso 0.599(2) 1 calc R U P A 1
H18B H 1.0382 -0.0291 0.1638 0.068 Uiso 0.599(2) 1 calc R U P A 1
H18C H 1.0629 -0.0170 0.1152 0.068 Uiso 0.599(2) 1 calc R U P A 1
N4B N 0.7309(6) 0.0545(6) 0.0808(4) 0.023(5) Uiso 0.401(2) 1 d D . P A -2
N5B N 0.8907(4) 0.0513(5) 0.1187(2) 0.0205(17) Uiso 0.401(2) 1 d D . P A -2
N6B N 0.7982(6) 0.1934(4) 0.1187(2) 0.0274(19) Uiso 0.401(2) 1 d D . P A -2
C7B C 0.8680(5) -0.0048(5) 0.0853(3) 0.0266(4) Uiso 0.401(2) 1 d D . P A -2
H7B1 H 0.8503 -0.0538 0.0988 0.032 Uiso 0.401(2) 1 calc R U P A -2
H7B2 H 0.9162 -0.0167 0.0680 0.032 Uiso 0.401(2) 1 calc R U P A -2
C8B C 0.8023(5) 0.0239(5) 0.0568(3) 0.0266(4) Uiso 0.401(2) 1 d D . P A -2
H8B1 H 0.8239 0.0658 0.0385 0.032 Uiso 0.401(2) 1 calc R U P A -2
H8B2 H 0.7845 -0.0191 0.0382 0.032 Uiso 0.401(2) 1 calc R U P A -2
C9B C 0.9272(5) 0.1210(5) 0.1013(3) 0.0266(4) Uiso 0.401(2) 1 d D . P A -2
H9B1 H 0.9231 0.1191 0.0700 0.032 Uiso 0.401(2) 1 calc R U P A -2
H9B2 H 0.9852 0.1212 0.1086 0.032 Uiso 0.401(2) 1 calc R U P A -2
C10B C 0.8902(5) 0.1956(5) 0.1166(3) 0.0266(4) Uiso 0.401(2) 1 d D . P A -2
H10C H 0.9067 0.2383 0.0974 0.032 Uiso 0.401(2) 1 calc R U P A -2
H10D H 0.9115 0.2076 0.1451 0.032 Uiso 0.401(2) 1 calc R U P A -2
C11B C 0.7696(5) 0.1950(5) 0.0732(3) 0.0266(4) Uiso 0.401(2) 1 d D . P A -2
H11C H 0.8160 0.1867 0.0541 0.032 Uiso 0.401(2) 1 calc R U P A -2
H11D H 0.7463 0.2467 0.0668 0.032 Uiso 0.401(2) 1 calc R U P A -2
C12B C 0.7069(6) 0.1330(5) 0.0652(4) 0.0266(4) Uiso 0.401(2) 1 d D . P A -2
H12C H 0.6560 0.1484 0.0792 0.032 Uiso 0.401(2) 1 calc R U P A -2
H12D H 0.6965 0.1299 0.0343 0.032 Uiso 0.401(2) 1 calc R U P A -2
C13B C 0.7661(5) 0.2615(5) 0.1431(3) 0.037(2) Uiso 0.401(2) 1 d D . P A -2
H13B H 0.7827 0.3105 0.1285 0.044 Uiso 0.401(2) 1 calc R U P A -2
C14B C 0.7988(7) 0.2628(7) 0.1881(3) 0.0457(7) Uiso 0.401(2) 1 d D . P A -2
H14D H 0.8002 0.2098 0.1994 0.068 Uiso 0.401(2) 1 calc R U P A -2
H14E H 0.7639 0.2951 0.2059 0.068 Uiso 0.401(2) 1 calc R U P A -2
H14F H 0.8534 0.2845 0.1881 0.068 Uiso 0.401(2) 1 calc R U P A -2
C15B C 0.6756(5) 0.2579(6) 0.1443(3) 0.0457(7) Uiso 0.401(2) 1 d D . P A -2
H15D H 0.6550 0.2476 0.1157 0.068 Uiso 0.401(2) 1 calc R U P A -2
H15E H 0.6542 0.3076 0.1544 0.068 Uiso 0.401(2) 1 calc R U P A -2
H15F H 0.6585 0.2161 0.1634 0.068 Uiso 0.401(2) 1 calc R U P A -2
C16B C 0.9413(5) 0.0112(5) 0.1509(3) 0.0298(19) Uiso 0.401(2) 1 d D . P A -2
H16B H 0.8918 -0.0065 0.1662 0.036 Uiso 0.401(2) 1 calc R U P A -2
C17B C 0.9608(7) 0.0674(6) 0.1873(3) 0.0457(7) Uiso 0.401(2) 1 d D . P A -2
H17D H 0.9805 0.0379 0.2117 0.068 Uiso 0.401(2) 1 calc R U P A -2
H17E H 0.9120 0.0959 0.1953 0.068 Uiso 0.401(2) 1 calc R U P A -2
H17F H 1.0023 0.1042 0.1781 0.068 Uiso 0.401(2) 1 calc R U P A -2
C18B C 0.9448(6) -0.0538(6) 0.1311(3) 0.0457(7) Uiso 0.401(2) 1 d . . P A -2
H18D H 0.8945 -0.0825 0.1354 0.068 Uiso 0.401(2) 1 calc R U P A -2
H18E H 0.9901 -0.0844 0.1419 0.068 Uiso 0.401(2) 1 calc R U P A -2
H18F H 0.9524 -0.0440 0.1008 0.068 Uiso 0.401(2) 1 calc R U P A -2
C19 C 0.7248(2) -0.0036(2) 0.22325(11) 0.0357(8) Uani 1 1 d . . . . .
C20 C 0.6906(2) -0.0497(2) 0.25753(12) 0.0422(9) Uani 1 1 d . . . . .
H20A H 0.6387 -0.0713 0.2485 0.063 Uiso 1 1 calc R U . . .
H20B H 0.6825 -0.0166 0.2824 0.063 Uiso 1 1 calc R U . . .
H20C H 0.7275 -0.0921 0.2647 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6270(2) -0.0302(2) 0.11576(11) 0.0308(8) Uani 1 1 d . . . . .
H21 H 0.6455 -0.0117 0.1424 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5634(2) -0.0827(2) 0.11480(12) 0.0341(8) Uani 1 1 d . . . . .
H22 H 0.5393 -0.0990 0.1406 0.041 Uiso 1 1 calc R U . . .
C23 C 0.53481(19) -0.11172(19) 0.07684(12) 0.0303(8) Uani 1 1 d . . . . .
H23 H 0.4930 -0.1494 0.0762 0.036 Uiso 1 1 calc R U . . .
C24 C 0.56938(18) -0.08389(18) 0.03937(11) 0.0253(7) Uani 1 1 d . . . . .
C25 C 0.55539(18) -0.09768(18) -0.00537(11) 0.0247(7) Uani 1 1 d . . . . .
C26 C 0.50458(19) -0.14665(18) -0.02868(12) 0.0306(8) Uani 1 1 d . . . . .
H26 H 0.4656 -0.1785 -0.0151 0.037 Uiso 1 1 calc R U . . .
C27 C 0.5134(2) -0.1468(2) -0.07224(12) 0.0339(8) Uani 1 1 d . . . . .
H27 H 0.4809 -0.1809 -0.0887 0.041 Uiso 1 1 calc R U . . .
C28 C 0.5686(2) -0.09828(19) -0.09294(12) 0.0312(8) Uani 1 1 d . . . . .
H28 H 0.5724 -0.1001 -0.1229 0.037 Uiso 1 1 calc R U . . .
C29 C 0.6873(2) -0.0055(2) -0.13540(10) 0.0304(8) Uani 1 1 d . . . . .
H29A H 0.7162 0.0409 -0.1460 0.036 Uiso 1 1 calc R U . . .
H29B H 0.6337 -0.0066 -0.1491 0.036 Uiso 1 1 calc R U . . .
C30 C 0.7340(2) -0.07796(19) -0.14837(10) 0.0293(7) Uani 1 1 d . . . . .
C31 C 0.8378(2) -0.16336(19) -0.13337(11) 0.0329(8) Uani 1 1 d . . . . .
H31 H 0.8774 -0.1819 -0.1142 0.039 Uiso 1 1 calc R U . . .
C32 C 0.8291(3) -0.2001(2) -0.17173(12) 0.0424(9) Uani 1 1 d . . . . .
H32 H 0.8628 -0.2427 -0.1791 0.051 Uiso 1 1 calc R U . . .
C33 C 0.7709(3) -0.1743(2) -0.19936(13) 0.0472(10) Uani 1 1 d . . . . .
H33 H 0.7647 -0.1979 -0.2264 0.057 Uiso 1 1 calc R U . . .
C34 C 0.7212(2) -0.1130(2) -0.18722(12) 0.0395(9) Uani 1 1 d . . . . .
H34 H 0.6793 -0.0956 -0.2053 0.047 Uiso 1 1 calc R U . . .
C35 C 0.75618(19) 0.19566(18) -0.05084(10) 0.0241(7) Uani 1 1 d . . . . .
H35 H 0.7105 0.2278 -0.0556 0.029 Uiso 1 1 calc R U . . .
C36 C 0.8258(2) 0.22723(18) -0.03493(11) 0.0275(7) Uani 1 1 d . . . . .
H36 H 0.8288 0.2810 -0.0283 0.033 Uiso 1 1 calc R U . . .
C37 C 0.89200(19) 0.17856(18) -0.02873(10) 0.0255(7) Uani 1 1 d . . . . .
H37 H 0.9412 0.1985 -0.0179 0.031 Uiso 1 1 calc R U . . .
C38 C 0.88452(18) 0.10094(18) -0.03870(10) 0.0228(7) Uani 1 1 d . . . . .
H38 H 0.9297 0.0679 -0.0346 0.027 Uiso 1 1 calc R U . . .
C39 C 0.5026(3) 0.1818(3) 0.21700(16) 0.0580(12) Uani 1 1 d . . . . .
H39A H 0.4657 0.1766 0.2415 0.070 Uiso 1 1 calc R U . . .
H39B H 0.5432 0.2220 0.2238 0.070 Uiso 1 1 calc R U . . .
C40 C 0.5431(3) 0.1060(3) 0.20834(17) 0.0667(13) Uani 1 1 d . . . . .
H40A H 0.5027 0.0646 0.2073 0.100 Uiso 1 1 calc R U . . .
H40B H 0.5820 0.0950 0.2309 0.100 Uiso 1 1 calc R U . . .
H40C H 0.5713 0.1088 0.1811 0.100 Uiso 1 1 calc R U . . .
C41 C 0.4178(3) 0.2753(3) 0.18585(15) 0.0588(12) Uani 1 1 d . . . . .
H41A H 0.4569 0.3165 0.1933 0.071 Uiso 1 1 calc R U . . .
H41B H 0.3784 0.2707 0.2093 0.071 Uiso 1 1 calc R U . . .
C42 C 0.3751(4) 0.2961(3) 0.14583(15) 0.0691(14) Uani 1 1 d . . . . .
H42A H 0.4143 0.3006 0.1228 0.104 Uiso 1 1 calc R U . . .
H42B H 0.3472 0.3459 0.1495 0.104 Uiso 1 1 calc R U . . .
H42C H 0.3358 0.2556 0.1389 0.104 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.937(2) . ?
Cu1 N2 1.955(3) . ?
Cu1 O1 2.211(2) . ?
Cu1 N1 2.312(3) . ?
Cu2 N7 1.874(3) . ?
Cu2 N5B 2.015(7) . ?
Cu2 N6A 2.062(5) . ?
Cu2 N5A 2.151(5) . ?
Cu2 N6B 2.169(8) . ?
Cu2 N4A 2.218(9) . ?
Cu2 N4B 2.235(14) . ?
Cl1 O3 1.430(2) . ?
Cl1 O4 1.437(2) . ?
Cl1 O2 1.442(2) . ?
Cl1 O1 1.460(2) . ?
Cl2 O9 1.407(3) . ?
Cl2 O6 1.431(3) . ?
Cl2 O7 1.434(3) . ?
Cl2 O8 1.440(3) . ?
O5 C5 1.388(4) . ?
O5 C4 1.390(4) . ?
O10 C41 1.418(5) . ?
O10 C39 1.424(5) . ?
N3 C1 1.344(4) . ?
N3 C38 1.348(4) . ?
N1 C3 1.421(4) . ?
N1 C29 1.468(4) . ?
N1 C2 1.471(4) . ?
N7 C19 1.140(5) . ?
N2 C30 1.343(4) . ?
N2 C31 1.353(4) . ?
C1 C35 1.386(4) . ?
C1 C2 1.517(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.391(5) . ?
C3 C28 1.392(4) . ?
C4 C25 1.393(4) . ?
C5 C6 1.386(4) . ?
C5 C24 1.390(4) . ?
C6 N4B 1.492(10) . ?
C6 C21 1.385(5) . ?
C6 N4A 1.447(7) . ?
N4A C12A 1.486(8) . ?
N4A C8A 1.491(8) . ?
N5A C9A 1.472(7) . ?
N5A C7A 1.496(6) . ?
N5A C16A 1.511(7) . ?
N6A C11A 1.472(7) . ?
N6A C10A 1.496(7) . ?
N6A C13A 1.505(7) . ?
C7A C8A 1.534(7) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A C10A 1.524(7) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.541(7) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C15A 1.513(8) . ?
C13A C14A 1.528(8) . ?
C13A H13A 1.0000 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A C18A 1.316(9) . ?
C16A C17A 1.533(8) . ?
C16A H16A 1.0000 . ?
C17A C18A 2.018(10) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
N4B C8B 1.501(11) . ?
N4B C12B 1.491(11) . ?
N5B C9B 1.453(11) . ?
N5B C7B 1.478(11) . ?
N5B C16B 1.489(9) . ?
N6B C13B 1.501(10) . ?
N6B C10B 1.528(13) . ?
N6B C11B 1.513(11) . ?
C7B C8B 1.499(10) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9B C10B 1.504(10) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.511(11) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C15B 1.505(11) . ?
C13B C14B 1.521(11) . ?
C13B H13B 1.0000 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B C18B 1.283(13) . ?
C16B C17B 1.536(10) . ?
C16B H16B 1.0000 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19 C20 1.456(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.389(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.399(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.451(5) . ?
C25 C26 1.401(5) . ?
C26 C27 1.383(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.524(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C34 1.383(5) . ?
C31 C32 1.374(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.372(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.492(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.492(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
N3 Cu1 N2 141.00(11) . . ?
N3 Cu1 O1 118.42(9) . . ?
N2 Cu1 O1 100.54(10) . . ?
N3 Cu1 N1 82.84(10) . . ?
N2 Cu1 N1 82.11(10) . . ?
O1 Cu1 N1 115.49(9) . . ?
N7 Cu2 N5B 121.0(2) . . ?
N7 Cu2 N6A 128.81(18) . . ?
N7 Cu2 N5A 131.66(18) . . ?
N6A Cu2 N5A 86.8(2) . . ?
N7 Cu2 N6B 138.9(2) . . ?
N5B Cu2 N6B 87.2(3) . . ?
N7 Cu2 N4A 123.2(2) . . ?
N6A Cu2 N4A 86.3(2) . . ?
N5A Cu2 N4A 85.0(2) . . ?
N7 Cu2 N4B 125.1(3) . . ?
N5B Cu2 N4B 86.3(3) . . ?
N6B Cu2 N4B 82.3(3) . . ?
O3 Cl1 O4 110.50(16) . . ?
O3 Cl1 O2 109.83(14) . . ?
O4 Cl1 O2 109.59(15) . . ?
O3 Cl1 O1 109.10(14) . . ?
O4 Cl1 O1 108.81(13) . . ?
O2 Cl1 O1 108.98(14) . . ?
O9 Cl2 O6 110.9(2) . . ?
O9 Cl2 O7 109.2(2) . . ?
O6 Cl2 O7 108.47(17) . . ?
O9 Cl2 O8 110.9(2) . . ?
O6 Cl2 O8 109.33(19) . . ?
O7 Cl2 O8 107.91(18) . . ?
Cl1 O1 Cu1 114.46(12) . . ?
C5 O5 C4 105.4(2) . . ?
C41 O10 C39 111.8(3) . . ?
C1 N3 C38 118.3(3) . . ?
C1 N3 Cu1 117.5(2) . . ?
C38 N3 Cu1 124.1(2) . . ?
C3 N1 C29 116.5(3) . . ?
C3 N1 C2 114.9(3) . . ?
C29 N1 C2 112.7(2) . . ?
C3 N1 Cu1 110.17(18) . . ?
C29 N1 Cu1 96.16(19) . . ?
C2 N1 Cu1 103.93(17) . . ?
C19 N7 Cu2 172.7(3) . . ?
C30 N2 C31 118.2(3) . . ?
C30 N2 Cu1 114.6(2) . . ?
C31 N2 Cu1 127.0(2) . . ?
N3 C1 C35 121.6(3) . . ?
N3 C1 C2 119.8(3) . . ?
C35 C1 C2 118.5(3) . . ?
N1 C2 C1 115.2(2) . . ?
N1 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
N1 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C28 115.2(3) . . ?
C4 C3 N1 120.3(3) . . ?
C28 C3 N1 124.4(3) . . ?
O5 C4 C3 124.2(3) . . ?
O5 C4 C25 111.4(3) . . ?
C3 C4 C25 124.4(3) . . ?
C6 C5 O5 125.2(3) . . ?
C6 C5 C24 123.4(3) . . ?
O5 C5 C24 111.5(3) . . ?
N4B C6 C21 121.7(6) . . ?
N4B C6 C5 122.4(6) . . ?
C21 C6 C5 115.8(3) . . ?
C21 C6 N4A 120.7(5) . . ?
C5 C6 N4A 123.4(4) . . ?
C12A N4A C6 108.3(6) . . ?
C12A N4A C8A 113.2(6) . . ?
C6 N4A C8A 111.5(6) . . ?
C12A N4A Cu2 104.0(5) . . ?
C6 N4A Cu2 119.0(5) . . ?
C8A N4A Cu2 100.7(5) . . ?
C9A N5A C7A 110.8(5) . . ?
C9A N5A C16A 110.4(5) . . ?
C7A N5A C16A 109.1(4) . . ?
C9A N5A Cu2 101.3(3) . . ?
C7A N5A Cu2 106.3(3) . . ?
C16A N5A Cu2 118.6(4) . . ?
C11A N6A C10A 111.5(4) . . ?
C11A N6A C13A 111.1(5) . . ?
C10A N6A C13A 113.5(4) . . ?
C11A N6A Cu2 101.7(3) . . ?
C10A N6A Cu2 107.1(4) . . ?
C13A N6A Cu2 111.2(4) . . ?
N5A C7A C8A 114.4(5) . . ?
N5A C7A H7A1 108.7 . . ?
C8A C7A H7A1 108.7 . . ?
N5A C7A H7A2 108.7 . . ?
C8A C7A H7A2 108.7 . . ?
H7A1 C7A H7A2 107.6 . . ?
N4A C8A C7A 111.7(5) . . ?
N4A C8A H8A1 109.3 . . ?
C7A C8A H8A1 109.3 . . ?
N4A C8A H8A2 109.3 . . ?
C7A C8A H8A2 109.3 . . ?
H8A1 C8A H8A2 107.9 . . ?
N5A C9A C10A 112.6(4) . . ?
N5A C9A H9A1 109.1 . . ?
C10A C9A H9A1 109.1 . . ?
N5A C9A H9A2 109.1 . . ?
C10A C9A H9A2 109.1 . . ?
H9A1 C9A H9A2 107.8 . . ?
N6A C10A C9A 113.9(5) . . ?
N6A C10A H10A 108.8 . . ?
C9A C10A H10A 108.8 . . ?
N6A C10A H10B 108.8 . . ?
C9A C10A H10B 108.8 . . ?
H10A C10A H10B 107.7 . . ?
C12A C11A N6A 113.6(5) . . ?
C12A C11A H11A 108.8 . . ?
N6A C11A H11A 108.8 . . ?
C12A C11A H11B 108.8 . . ?
N6A C11A H11B 108.8 . . ?
H11A C11A H11B 107.7 . . ?
C11A C12A N4A 111.3(6) . . ?
C11A C12A H12A 109.4 . . ?
N4A C12A H12A 109.4 . . ?
C11A C12A H12B 109.4 . . ?
N4A C12A H12B 109.4 . . ?
H12A C12A H12B 108.0 . . ?
N6A C13A C15A 114.4(5) . . ?
N6A C13A C14A 110.8(5) . . ?
C15A C13A C14A 110.3(5) . . ?
N6A C13A H13A 107.0 . . ?
C15A C13A H13A 107.0 . . ?
C14A C13A H13A 107.0 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C18A C16A N5A 157.6(6) . . ?
C18A C16A C17A 89.8(5) . . ?
N5A C16A C17A 111.7(5) . . ?
C18A C16A H16A 92.5 . . ?
N5A C16A H16A 92.5 . . ?
C17A C16A H16A 92.5 . . ?
C16A C17A C18A 40.7(3) . . ?
C16A C17A H17A 109.5 . . ?
C18A C17A H17A 68.8 . . ?
C16A C17A H17B 109.5 . . ?
C18A C17A H17B 125.8 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
C18A C17A H17C 122.3 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16A C18A C17A 49.5(4) . . ?
C16A C18A H18A 109.5 . . ?
C17A C18A H18A 128.4 . . ?
C16A C18A H18B 109.5 . . ?
C17A C18A H18B 60.2 . . ?
H18A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
C17A C18A H18C 121.7 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C6 N4B C8B 109.5(8) . . ?
C6 N4B C12B 113.5(8) . . ?
C8B N4B C12B 111.2(9) . . ?
C6 N4B Cu2 115.9(7) . . ?
C8B N4B Cu2 102.2(7) . . ?
C12B N4B Cu2 103.9(7) . . ?
C9B N5B C7B 112.1(6) . . ?
C9B N5B C16B 113.9(7) . . ?
C7B N5B C16B 109.2(6) . . ?
C9B N5B Cu2 109.8(5) . . ?
C7B N5B Cu2 102.3(5) . . ?
C16B N5B Cu2 108.9(5) . . ?
C13B N6B C10B 110.9(7) . . ?
C13B N6B C11B 111.3(7) . . ?
C10B N6B C11B 105.8(7) . . ?
C13B N6B Cu2 118.7(6) . . ?
C10B N6B Cu2 98.9(5) . . ?
C11B N6B Cu2 109.9(5) . . ?
N5B C7B C8B 113.4(7) . . ?
N5B C7B H7B1 108.9 . . ?
C8B C7B H7B1 108.9 . . ?
N5B C7B H7B2 108.9 . . ?
C8B C7B H7B2 108.9 . . ?
H7B1 C7B H7B2 107.7 . . ?
N4B C8B C7B 112.8(8) . . ?
N4B C8B H8B1 109.0 . . ?
C7B C8B H8B1 109.0 . . ?
N4B C8B H8B2 109.0 . . ?
C7B C8B H8B2 109.0 . . ?
H8B1 C8B H8B2 107.8 . . ?
N5B C9B C10B 114.4(7) . . ?
N5B C9B H9B1 108.7 . . ?
C10B C9B H9B1 108.7 . . ?
N5B C9B H9B2 108.7 . . ?
C10B C9B H9B2 108.7 . . ?
H9B1 C9B H9B2 107.6 . . ?
C9B C10B N6B 113.7(7) . . ?
C9B C10B H10C 108.8 . . ?
N6B C10B H10C 108.8 . . ?
C9B C10B H10D 108.8 . . ?
N6B C10B H10D 108.8 . . ?
H10C C10B H10D 107.7 . . ?
N6B C11B C12B 111.3(7) . . ?
N6B C11B H11C 109.4 . . ?
C12B C11B H11C 109.4 . . ?
N6B C11B H11D 109.4 . . ?
C12B C11B H11D 109.4 . . ?
H11C C11B H11D 108.0 . . ?
N4B C12B C11B 113.6(8) . . ?
N4B C12B H12C 108.8 . . ?
C11B C12B H12C 108.8 . . ?
N4B C12B H12D 108.8 . . ?
C11B C12B H12D 108.8 . . ?
H12C C12B H12D 107.7 . . ?
N6B C13B C15B 109.6(8) . . ?
N6B C13B C14B 111.5(8) . . ?
C15B C13B C14B 109.6(9) . . ?
N6B C13B H13B 108.7 . . ?
C15B C13B H13B 108.7 . . ?
C14B C13B H13B 108.7 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C18B C16B N5B 95.4(7) . . ?
C18B C16B C17B 154.7(9) . . ?
N5B C16B C17B 109.8(7) . . ?
C18B C16B H16B 90.3 . . ?
N5B C16B H16B 90.3 . . ?
C17B C16B H16B 90.3 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
N7 C19 C20 177.0(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C21 C22 122.4(3) . . ?
C6 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 117.9(3) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C5 C24 C23 119.5(3) . . ?
C5 C24 C25 105.9(3) . . ?
C23 C24 C25 134.5(3) . . ?
C4 C25 C26 119.3(3) . . ?
C4 C25 C24 105.7(3) . . ?
C26 C25 C24 134.9(3) . . ?
C27 C26 C25 117.4(3) . . ?
C27 C26 H26 121.3 . . ?
C25 C26 H26 121.3 . . ?
C26 C27 C28 122.1(3) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C3 C28 C27 121.5(3) . . ?
C3 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
N1 C29 C30 113.6(3) . . ?
N1 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
N1 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N2 C30 C34 122.1(3) . . ?
N2 C30 C29 116.6(3) . . ?
C34 C30 C29 121.2(3) . . ?
N2 C31 C32 122.7(4) . . ?
N2 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C31 C32 C33 118.9(4) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C32 C33 C34 119.1(4) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C30 C34 C33 118.9(4) . . ?
C30 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C36 C35 C1 120.1(3) . . ?
C36 C35 H35 119.9 . . ?
C1 C35 H35 119.9 . . ?
C35 C36 C37 118.5(3) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
C38 C37 C36 118.6(3) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
N3 C38 C37 122.9(3) . . ?
N3 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
O10 C39 C40 108.2(4) . . ?
O10 C39 H39A 110.1 . . ?
C40 C39 H39A 110.1 . . ?
O10 C39 H39B 110.1 . . ?
C40 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
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 . . ?
O10 C41 C42 109.2(4) . . ?
O10 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
O10 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
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 . . ?

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 Cl1 O1 Cu1 154.42(14) . . . . ?
O4 Cl1 O1 Cu1 33.78(18) . . . . ?
O2 Cl1 O1 Cu1 -85.67(16) . . . . ?
C38 N3 C1 C35 0.2(4) . . . . ?
Cu1 N3 C1 C35 -176.6(2) . . . . ?
C38 N3 C1 C2 -177.4(3) . . . . ?
Cu1 N3 C1 C2 5.8(4) . . . . ?
C3 N1 C2 C1 127.8(3) . . . . ?
C29 N1 C2 C1 -95.5(3) . . . . ?
Cu1 N1 C2 C1 7.4(3) . . . . ?
N3 C1 C2 N1 -9.5(4) . . . . ?
C35 C1 C2 N1 172.8(3) . . . . ?
C29 N1 C3 C4 172.1(3) . . . . ?
C2 N1 C3 C4 -53.0(4) . . . . ?
Cu1 N1 C3 C4 64.0(3) . . . . ?
C29 N1 C3 C28 -3.9(4) . . . . ?
C2 N1 C3 C28 131.0(3) . . . . ?
Cu1 N1 C3 C28 -112.0(3) . . . . ?
C5 O5 C4 C3 -178.8(3) . . . . ?
C5 O5 C4 C25 0.5(3) . . . . ?
C28 C3 C4 O5 175.4(3) . . . . ?
N1 C3 C4 O5 -0.9(4) . . . . ?
C28 C3 C4 C25 -3.8(5) . . . . ?
N1 C3 C4 C25 179.8(3) . . . . ?
C4 O5 C5 C6 179.2(3) . . . . ?
C4 O5 C5 C24 -1.0(3) . . . . ?
O5 C5 C6 N4B 1.1(7) . . . . ?
C24 C5 C6 N4B -178.7(6) . . . . ?
O5 C5 C6 C21 177.1(3) . . . . ?
C24 C5 C6 C21 -2.7(5) . . . . ?
O5 C5 C6 N4A -6.6(6) . . . . ?
C24 C5 C6 N4A 173.6(5) . . . . ?
N4B C6 N4A C12A -18(7) . . . . ?
C21 C6 N4A C12A -118.3(6) . . . . ?
C5 C6 N4A C12A 65.6(7) . . . . ?
N4B C6 N4A C8A -143(8) . . . . ?
C21 C6 N4A C8A 116.6(6) . . . . ?
C5 C6 N4A C8A -59.5(8) . . . . ?
N4B C6 N4A Cu2 100(8) . . . . ?
C21 C6 N4A Cu2 0.0(7) . . . . ?
C5 C6 N4A Cu2 -176.0(3) . . . . ?
C9A N5A C7A C8A -132.2(5) . . . . ?
C16A N5A C7A C8A 106.0(6) . . . . ?
Cu2 N5A C7A C8A -22.9(6) . . . . ?
C12A N4A C8A C7A 63.0(8) . . . . ?
C6 N4A C8A C7A -174.6(5) . . . . ?
Cu2 N4A C8A C7A -47.4(6) . . . . ?
N5A C7A C8A N4A 51.3(7) . . . . ?
C7A N5A C9A C10A 68.6(6) . . . . ?
C16A N5A C9A C10A -170.4(5) . . . . ?
Cu2 N5A C9A C10A -43.9(5) . . . . ?
C11A N6A C10A C9A -129.9(5) . . . . ?
C13A N6A C10A C9A 103.7(5) . . . . ?
Cu2 N6A C10A C9A -19.4(5) . . . . ?
N5A C9A C10A N6A 45.8(7) . . . . ?
C10A N6A C11A C12A 63.6(6) . . . . ?
C13A N6A C11A C12A -168.6(5) . . . . ?
Cu2 N6A C11A C12A -50.2(6) . . . . ?
N6A C11A C12A N4A 52.2(8) . . . . ?
C6 N4A C12A C11A 104.9(7) . . . . ?
C8A N4A C12A C11A -131.0(7) . . . . ?
Cu2 N4A C12A C11A -22.6(6) . . . . ?
C11A N6A C13A C15A -57.1(7) . . . . ?
C10A N6A C13A C15A 69.6(6) . . . . ?
Cu2 N6A C13A C15A -169.6(4) . . . . ?
C11A N6A C13A C14A 177.5(5) . . . . ?
C10A N6A C13A C14A -55.9(7) . . . . ?
Cu2 N6A C13A C14A 64.9(6) . . . . ?
C9A N5A C16A C18A -138.3(17) . . . . ?
C7A N5A C16A C18A -16(2) . . . . ?
Cu2 N5A C16A C18A 105.5(18) . . . . ?
C9A N5A C16A C17A 58.3(7) . . . . ?
C7A N5A C16A C17A -179.6(5) . . . . ?
Cu2 N5A C16A C17A -57.9(6) . . . . ?
N5A C16A C17A C18A 173.7(8) . . . . ?
N5A C16A C18A C17A -165(2) . . . . ?
C21 C6 N4B C8B 127.0(7) . . . . ?
C5 C6 N4B C8B -57.3(10) . . . . ?
N4A C6 N4B C8B 43(7) . . . . ?
C21 C6 N4B C12B -108.1(9) . . . . ?
C5 C6 N4B C12B 67.6(10) . . . . ?
N4A C6 N4B C12B 168(8) . . . . ?
C21 C6 N4B Cu2 12.1(8) . . . . ?
C5 C6 N4B Cu2 -172.2(3) . . . . ?
N4A C6 N4B Cu2 -72(7) . . . . ?
C9B N5B C7B C8B -66.0(9) . . . . ?
C16B N5B C7B C8B 166.8(7) . . . . ?
Cu2 N5B C7B C8B 51.5(8) . . . . ?
C6 N4B C8B C7B -103.8(10) . . . . ?
C12B N4B C8B C7B 129.9(9) . . . . ?
Cu2 N4B C8B C7B 19.6(9) . . . . ?
N5B C7B C8B N4B -50.2(10) . . . . ?
C7B N5B C9B C10B 128.7(8) . . . . ?
C16B N5B C9B C10B -106.7(8) . . . . ?
Cu2 N5B C9B C10B 15.7(8) . . . . ?
N5B C9B C10B N6B -42.0(10) . . . . ?
C13B N6B C10B C9B 167.0(7) . . . . ?
C11B N6B C10B C9B -72.2(9) . . . . ?
Cu2 N6B C10B C9B 41.5(8) . . . . ?
C13B N6B C11B C12B -107.5(9) . . . . ?
C10B N6B C11B C12B 131.9(7) . . . . ?
Cu2 N6B C11B C12B 26.0(8) . . . . ?
C6 N4B C12B C11B 170.6(8) . . . . ?
C8B N4B C12B C11B -65.4(12) . . . . ?
Cu2 N4B C12B C11B 43.8(10) . . . . ?
N6B C11B C12B N4B -49.1(11) . . . . ?
C10B N6B C13B C15B 179.5(8) . . . . ?
C11B N6B C13B C15B 62.0(10) . . . . ?
Cu2 N6B C13B C15B -67.1(9) . . . . ?
C10B N6B C13B C14B -59.0(11) . . . . ?
C11B N6B C13B C14B -176.6(8) . . . . ?
Cu2 N6B C13B C14B 54.4(10) . . . . ?
C9B N5B C16B C18B -121.7(8) . . . . ?
C7B N5B C16B C18B 4.4(9) . . . . ?
Cu2 N5B C16B C18B 115.4(7) . . . . ?
C9B N5B C16B C17B 57.5(10) . . . . ?
C7B N5B C16B C17B -176.4(7) . . . . ?
Cu2 N5B C16B C17B -65.4(8) . . . . ?
N4B C6 C21 C22 178.2(6) . . . . ?
C5 C6 C21 C22 2.2(5) . . . . ?
N4A C6 C21 C22 -174.2(5) . . . . ?
C6 C21 C22 C23 0.5(5) . . . . ?
C21 C22 C23 C24 -2.8(5) . . . . ?
C6 C5 C24 C23 0.5(5) . . . . ?
O5 C5 C24 C23 -179.3(3) . . . . ?
C6 C5 C24 C25 -179.2(3) . . . . ?
O5 C5 C24 C25 1.0(3) . . . . ?
C22 C23 C24 C5 2.3(5) . . . . ?
C22 C23 C24 C25 -178.2(3) . . . . ?
O5 C4 C25 C26 -177.2(3) . . . . ?
C3 C4 C25 C26 2.1(5) . . . . ?
O5 C4 C25 C24 0.1(3) . . . . ?
C3 C4 C25 C24 179.4(3) . . . . ?
C5 C24 C25 C4 -0.6(3) . . . . ?
C23 C24 C25 C4 179.8(3) . . . . ?
C5 C24 C25 C26 176.0(3) . . . . ?
C23 C24 C25 C26 -3.5(6) . . . . ?
C4 C25 C26 C27 1.0(4) . . . . ?
C24 C25 C26 C27 -175.3(3) . . . . ?
C25 C26 C27 C28 -2.2(5) . . . . ?
C4 C3 C28 C27 2.5(5) . . . . ?
N1 C3 C28 C27 178.7(3) . . . . ?
C26 C27 C28 C3 0.4(5) . . . . ?
C3 N1 C29 C30 -75.1(4) . . . . ?
C2 N1 C29 C30 149.0(3) . . . . ?
Cu1 N1 C29 C30 41.1(3) . . . . ?
C31 N2 C30 C34 -1.7(5) . . . . ?
Cu1 N2 C30 C34 174.8(3) . . . . ?
C31 N2 C30 C29 -176.4(3) . . . . ?
Cu1 N2 C30 C29 0.1(4) . . . . ?
N1 C29 C30 N2 -33.8(4) . . . . ?
N1 C29 C30 C34 151.5(3) . . . . ?
C30 N2 C31 C32 2.7(5) . . . . ?
Cu1 N2 C31 C32 -173.4(3) . . . . ?
N2 C31 C32 C33 -1.0(6) . . . . ?
C31 C32 C33 C34 -1.6(6) . . . . ?
N2 C30 C34 C33 -0.9(5) . . . . ?
C29 C30 C34 C33 173.6(3) . . . . ?
C32 C33 C34 C30 2.5(6) . . . . ?
N3 C1 C35 C36 -0.6(5) . . . . ?
C2 C1 C35 C36 177.0(3) . . . . ?
C1 C35 C36 C37 0.6(5) . . . . ?
C35 C36 C37 C38 -0.3(5) . . . . ?
C1 N3 C38 C37 0.2(5) . . . . ?
Cu1 N3 C38 C37 176.7(2) . . . . ?
C36 C37 C38 N3 -0.2(5) . . . . ?
C41 O10 C39 C40 179.9(4) . . . . ?
C39 O10 C41 C42 178.1(4) . . . . ?

_refine_diff_density_max         1.182
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.083

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_squeeze
_database_code_depnum_ccdc_archive 'CCDC 1566563'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H50 B2 Cu2 F8 N8 O'
_chemical_formula_sum            'C40 H50 B2 Cu2 F8 N8 O'
_chemical_formula_weight         959.58

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.5665(7)
_cell_length_b                   30.175(2)
_cell_length_c                   14.7838(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.611(2)
_cell_angle_gamma                90
_cell_volume                     4647.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9120
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.95


_exptl_crystal_description       plate
_exptl_crystal_color             'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.987
_shelx_estimated_absorpt_T_min   0.638
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            112997
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.306
_diffrn_reflns_theta_max         30.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12238
_reflns_number_gt                9148
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_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)+(0.0766P)²+16.5175P] 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         12238
_refine_ls_number_parameters     576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0879
_refine_ls_wR_factor_ref         0.2156
_refine_ls_wR_factor_gt          0.2042
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.003
_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 0.15181(5) 0.07173(2) 0.37702(4) 0.03565(16) Uani 1 1 d . . . . .
Cu2 Cu 0.35593(5) 0.15653(2) -0.02779(4) 0.03474(16) Uani 1 1 d . . . . .
O1 O 0.2635(3) 0.16314(9) 0.30042(19) 0.0291(6) Uani 1 1 d . . . . .
N2 N 0.1064(3) 0.05827(13) 0.5012(2) 0.0338(8) Uani 1 1 d . . . . .
N1 N 0.0724(3) 0.14113(13) 0.4128(2) 0.0322(8) Uani 1 1 d . . . . .
N4 N 0.3061(3) 0.15707(12) 0.1084(2) 0.0302(7) Uani 1 1 d . . . . .
N6 N 0.1603(4) 0.16941(16) -0.0761(3) 0.0447(10) Uani 1 1 d . . . . .
N5 N 0.3035(4) 0.08759(14) -0.0316(2) 0.0379(9) Uani 1 1 d . . . . .
N8 N 0.5077(4) 0.17137(14) -0.0694(3) 0.0442(10) Uani 1 1 d . . . . .
N3 N 0.0273(4) 0.08459(13) 0.2629(2) 0.0368(9) Uani 1 1 d . . . . .
N7 N 0.3223(4) 0.0553(2) 0.3657(3) 0.0659(16) Uani 1 1 d . . . . .
C1 C 0.0374(4) 0.08902(15) 0.5376(3) 0.0321(9) Uani 1 1 d . . . . .
C2 C -0.0114(4) 0.12777(16) 0.4779(3) 0.0361(10) Uani 1 1 d . . . . .
H2A H -0.0970 0.1202 0.4430 0.043 Uiso 1 1 calc R U . . .
H2B H -0.0224 0.1534 0.5178 0.043 Uiso 1 1 calc R U . . .
C3 C 0.1870(4) 0.16411(14) 0.4486(3) 0.0310(9) Uani 1 1 d . . . . .
C4 C 0.2783(4) 0.17342(13) 0.3932(3) 0.0292(8) Uani 1 1 d . . . . .
C5 C 0.3749(4) 0.17728(13) 0.2723(3) 0.0280(8) Uani 1 1 d . . . . .
C6 C 0.3983(4) 0.17492(14) 0.1821(3) 0.0292(8) Uani 1 1 d . . . . .
C7 C 0.0976(5) 0.1751(2) 0.0062(3) 0.0477(13) Uani 1 1 d . . . . .
H7A H 0.0546 0.1470 0.0181 0.057 Uiso 1 1 calc R U . . .
H7B H 0.0310 0.1983 -0.0065 0.057 Uiso 1 1 calc R U . . .
C8 C 0.1919(5) 0.18772(17) 0.0910(3) 0.0402(11) Uani 1 1 d . . . . .
H8A H 0.2223 0.2184 0.0839 0.048 Uiso 1 1 calc R U . . .
H8B H 0.1474 0.1872 0.1449 0.048 Uiso 1 1 calc R U . . .
C9 C 0.1160(5) 0.1284(2) -0.1243(3) 0.0522(14) Uani 1 1 d . . . . .
H9A H 0.1453 0.1281 -0.1845 0.063 Uiso 1 1 calc R U . . .
H9B H 0.0210 0.1282 -0.1359 0.063 Uiso 1 1 calc R U . . .
C10 C 0.1642(5) 0.0860(2) -0.0713(3) 0.0509(14) Uani 1 1 d . . . . .
H10A H 0.1142 0.0814 -0.0211 0.061 Uiso 1 1 calc R U . . .
H10B H 0.1483 0.0603 -0.1133 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3305(5) 0.07685(15) 0.0678(3) 0.0387(10) Uani 1 1 d . . . . .
H11A H 0.4246 0.0763 0.0884 0.046 Uiso 1 1 calc R U . . .
H11B H 0.2968 0.0469 0.0774 0.046 Uiso 1 1 calc R U . . .
C12 C 0.2706(5) 0.11021(15) 0.1260(3) 0.0357(10) Uani 1 1 d . . . . .
H12A H 0.1760 0.1072 0.1126 0.043 Uiso 1 1 calc R U . . .
H12B H 0.2990 0.1033 0.1917 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3875(5) 0.06072(17) -0.0830(3) 0.0449(12) Uani 1 1 d . . . . .
H13 H 0.4782 0.0654 -0.0522 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3611(7) 0.0107(2) -0.0821(4) 0.0627(17) Uani 1 1 d . . . . .
H14A H 0.3611 0.0009 -0.0189 0.094 Uiso 1 1 calc R U . . .
H14B H 0.4281 -0.0052 -0.1076 0.094 Uiso 1 1 calc R U . . .
H14C H 0.2773 0.0044 -0.1194 0.094 Uiso 1 1 calc R U . . .
C15 C 0.3773(5) 0.0774(2) -0.1816(3) 0.0510(14) Uani 1 1 d . . . . .
H15A H 0.2924 0.0700 -0.2160 0.076 Uiso 1 1 calc R U . . .
H15B H 0.4437 0.0633 -0.2107 0.076 Uiso 1 1 calc R U . . .
H15C H 0.3892 0.1096 -0.1813 0.076 Uiso 1 1 calc R U . . .
C16 C 0.1390(5) 0.2116(2) -0.1362(3) 0.0552(14) Uani 1 1 d . . . . .
H16 H 0.1617 0.2378 -0.0952 0.066 Uiso 1 1 calc R U . . .
C17 C 0.0027(7) 0.2173(3) -0.1832(5) 0.077(2) Uani 1 1 d . . . . .
H17A H -0.0031 0.2428 -0.2246 0.116 Uiso 1 1 calc R U . . .
H17B H -0.0526 0.2222 -0.1371 0.116 Uiso 1 1 calc R U . . .
H17C H -0.0253 0.1905 -0.2185 0.116 Uiso 1 1 calc R U . . .
C18 C 0.2295(6) 0.2114(2) -0.2069(4) 0.0576(15) Uani 1 1 d . . . . .
H18A H 0.2091 0.1861 -0.2483 0.086 Uiso 1 1 calc R U . . .
H18B H 0.3185 0.2090 -0.1752 0.086 Uiso 1 1 calc R U . . .
H18C H 0.2190 0.2390 -0.2424 0.086 Uiso 1 1 calc R U . . .
C19 C 0.5991(6) 0.17543(18) -0.0990(4) 0.0536(14) Uani 1 1 d . . . . .
C20 C 0.7181(7) 0.1806(2) -0.1362(6) 0.082(2) Uani 1 1 d . . . . .
H20A H 0.7717 0.2033 -0.1010 0.123 Uiso 1 1 calc R U . . .
H20B H 0.6978 0.1897 -0.2006 0.123 Uiso 1 1 calc R U . . .
H20C H 0.7644 0.1524 -0.1318 0.123 Uiso 1 1 calc R U . . .
C21 C 0.5166(4) 0.19181(15) 0.1680(3) 0.0356(10) Uani 1 1 d . . . . .
H21 H 0.5379 0.1911 0.1081 0.043 Uiso 1 1 calc R U . . .
C22 C 0.6043(5) 0.20979(18) 0.2399(4) 0.0442(11) Uani 1 1 d . . . . .
H22 H 0.6836 0.2210 0.2274 0.053 Uiso 1 1 calc R U . . .
C23 C 0.5787(4) 0.21178(16) 0.3293(3) 0.0391(10) Uani 1 1 d . . . . .
H23 H 0.6398 0.2235 0.3779 0.047 Uiso 1 1 calc R U . . .
C24 C 0.4604(4) 0.19596(14) 0.3447(3) 0.0320(9) Uani 1 1 d . . . . .
C25 C 0.3967(4) 0.19319(14) 0.4239(3) 0.0310(9) Uani 1 1 d . . . . .
C26 C 0.4297(5) 0.20587(15) 0.5163(3) 0.0367(10) Uani 1 1 d . . . . .
H26 H 0.5094 0.2198 0.5390 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3403(5) 0.19709(16) 0.5727(3) 0.0401(11) Uani 1 1 d . . . . .
H27 H 0.3598 0.2053 0.6356 0.048 Uiso 1 1 calc R U . . .
C28 C 0.2221(5) 0.17660(16) 0.5407(3) 0.0372(10) Uani 1 1 d . . . . .
H28 H 0.1646 0.1711 0.5824 0.045 Uiso 1 1 calc R U . . .
C29 C -0.0014(4) 0.15830(16) 0.3262(3) 0.0364(10) Uani 1 1 d . . . . .
H29A H 0.0492 0.1819 0.3024 0.044 Uiso 1 1 calc R U . . .
H29B H -0.0818 0.1718 0.3392 0.044 Uiso 1 1 calc R U . . .
C30 C -0.0346(4) 0.12340(17) 0.2530(3) 0.0371(10) Uani 1 1 d . . . . .
C31 C 0.0059(5) 0.05490(19) 0.1932(3) 0.0476(13) Uani 1 1 d . . . . .
H31 H 0.0515 0.0276 0.1994 0.057 Uiso 1 1 calc R U . . .
C32 C -0.0793(6) 0.0627(2) 0.1137(4) 0.0593(17) Uani 1 1 d . . . . .
H32 H -0.0920 0.0413 0.0661 0.071 Uiso 1 1 calc R U . . .
C33 C -0.1455(6) 0.1019(3) 0.1044(4) 0.067(2) Uani 1 1 d . . . . .
H33 H -0.2056 0.1078 0.0504 0.080 Uiso 1 1 calc R U . . .
C34 C -0.1239(5) 0.1329(2) 0.1746(3) 0.0537(14) Uani 1 1 d . . . . .
H34 H -0.1693 0.1602 0.1695 0.064 Uiso 1 1 calc R U . . .
C35 C 0.0031(4) 0.08365(17) 0.6239(3) 0.0384(10) Uani 1 1 d . . . . .
H35 H -0.0444 0.1060 0.6486 0.046 Uiso 1 1 calc R U . . .
C36 C 0.0386(5) 0.04567(18) 0.6730(3) 0.0429(11) Uani 1 1 d . . . . .
H36 H 0.0148 0.0411 0.7315 0.052 Uiso 1 1 calc R U . . .
C37 C 0.1100(4) 0.01412(17) 0.6353(3) 0.0414(11) Uani 1 1 d . . . . .
H37 H 0.1364 -0.0123 0.6680 0.050 Uiso 1 1 calc R U . . .
C38 C 0.1422(4) 0.02157(15) 0.5499(3) 0.0361(10) Uani 1 1 d . . . . .
H38 H 0.1915 -0.0001 0.5247 0.043 Uiso 1 1 calc R U . . .
C39A C 0.4196(8) 0.0528(4) 0.3378(6) 0.051(3) Uani 0.623(11) 1 d . . P A 1
C40A C 0.5407(10) 0.0447(6) 0.3016(8) 0.110(7) Uani 0.623(11) 1 d . . P A 1
H40A H 0.5916 0.0221 0.3391 0.165 Uiso 0.623(11) 1 calc R U P A 1
H40B H 0.5900 0.0723 0.3038 0.165 Uiso 0.623(11) 1 calc R U P A 1
H40C H 0.5204 0.0344 0.2380 0.165 Uiso 0.623(11) 1 calc R U P A 1
C39B C 0.3989(12) 0.0213(5) 0.3756(10) 0.045(4) Uani 0.377(11) 1 d . . P A -2
C40B C 0.5059(13) -0.0116(6) 0.3863(11) 0.059(5) Uani 0.377(11) 1 d . . P A -2
H40D H 0.5383 -0.0144 0.3283 0.088 Uiso 0.377(11) 1 calc R U P A -2
H40E H 0.4743 -0.0404 0.4034 0.088 Uiso 0.377(11) 1 calc R U P A -2
H40F H 0.5753 -0.0015 0.4344 0.088 Uiso 0.377(11) 1 calc R U P A -2
F1 F 0.8190(7) 0.30167(16) 0.1110(4) 0.130(2) Uani 1 1 d . . . . .
F2 F 0.8659(5) 0.27103(15) -0.0211(3) 0.0958(15) Uani 1 1 d . . . . .
F3 F 0.9339(6) 0.2408(3) 0.1151(4) 0.157(3) Uani 1 1 d . . . . .
F4 F 0.7358(5) 0.2381(2) 0.0572(3) 0.125(2) Uani 1 1 d . . . . .
B1 B 0.8407(6) 0.2635(2) 0.0682(5) 0.0511(15) Uani 1 1 d . . . . .
F5 F 0.6829(4) 0.02091(14) 0.7997(3) 0.0898(14) Uani 1 1 d . . . . .
F6 F 0.8663(4) 0.02469(13) 0.8998(3) 0.0788(12) Uani 1 1 d . . . . .
F7 F 0.8193(5) 0.07743(17) 0.7907(3) 0.1002(16) Uani 1 1 d . . . . .
F8 F 0.7081(3) 0.07412(12) 0.9054(2) 0.0631(9) Uani 1 1 d . . . . .
B2 B 0.7690(5) 0.04876(17) 0.8482(4) 0.0342(10) 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
Cu1 N7 1.903(4) . ?
Cu1 N3 1.996(4) . ?
Cu1 N2 2.015(4) . ?
Cu1 N1 2.349(4) . ?
Cu2 N8 1.866(4) . ?
Cu2 N6 2.107(4) . ?
Cu2 N5 2.151(4) . ?
Cu2 N4 2.164(3) . ?
O1 C5 1.379(5) . ?
O1 C4 1.389(5) . ?
N2 C38 1.340(6) . ?
N2 C1 1.346(6) . ?
N1 C3 1.419(6) . ?
N1 C2 1.469(5) . ?
N1 C29 1.477(6) . ?
N4 C6 1.439(6) . ?
N4 C12 1.497(6) . ?
N4 C8 1.508(6) . ?
N6 C9 1.465(7) . ?
N6 C7 1.489(6) . ?
N6 C16 1.549(7) . ?
N5 C11 1.485(6) . ?
N5 C10 1.491(7) . ?
N5 C13 1.499(6) . ?
N8 C19 1.132(6) . ?
N3 C30 1.337(6) . ?
N3 C31 1.356(6) . ?
N7 C39A 1.172(10) . ?
N7 C39B 1.298(17) . ?
C1 C35 1.393(6) . ?
C1 C2 1.503(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.394(6) . ?
C3 C28 1.401(6) . ?
C4 C25 1.392(6) . ?
C5 C6 1.399(5) . ?
C5 C24 1.399(6) . ?
C6 C21 1.397(6) . ?
C7 C8 1.515(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.541(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.529(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.529(7) . ?
C13 C14 1.535(8) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.501(9) . ?
C16 C18 1.529(7) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.462(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.398(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.447(6) . ?
C25 C26 1.405(6) . ?
C26 C27 1.386(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.509(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C34 1.396(7) . ?
C31 C32 1.376(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.369(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(9) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.375(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(7) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39A C40A 1.487(13) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C39B C40B 1.49(2) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
F1 B1 1.352(8) . ?
F2 B1 1.408(8) . ?
F3 B1 1.300(8) . ?
F4 B1 1.335(8) . ?
F5 B2 1.353(6) . ?
F6 B2 1.380(6) . ?
F7 B2 1.380(7) . ?
F8 B2 1.376(6) . ?

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
N7 Cu1 N3 118.45(17) . . ?
N7 Cu1 N2 113.62(19) . . ?
N3 Cu1 N2 125.83(15) . . ?
N7 Cu1 N1 129.1(2) . . ?
N3 Cu1 N1 78.87(14) . . ?
N2 Cu1 N1 80.00(14) . . ?
N8 Cu2 N6 133.82(18) . . ?
N8 Cu2 N5 117.08(16) . . ?
N6 Cu2 N5 86.31(17) . . ?
N8 Cu2 N4 131.38(17) . . ?
N6 Cu2 N4 86.37(14) . . ?
N5 Cu2 N4 86.01(13) . . ?
C5 O1 C4 105.5(3) . . ?
C38 N2 C1 118.6(4) . . ?
C38 N2 Cu1 124.5(3) . . ?
C1 N2 Cu1 116.9(3) . . ?
C3 N1 C2 117.4(3) . . ?
C3 N1 C29 116.5(4) . . ?
C2 N1 C29 112.1(3) . . ?
C3 N1 Cu1 101.8(2) . . ?
C2 N1 Cu1 100.4(3) . . ?
C29 N1 Cu1 105.9(3) . . ?
C6 N4 C12 112.3(3) . . ?
C6 N4 C8 108.7(3) . . ?
C12 N4 C8 113.1(4) . . ?
C6 N4 Cu2 117.9(3) . . ?
C12 N4 Cu2 105.1(2) . . ?
C8 N4 Cu2 99.1(2) . . ?
C9 N6 C7 110.2(4) . . ?
C9 N6 C16 114.4(4) . . ?
C7 N6 C16 109.4(4) . . ?
C9 N6 Cu2 103.0(3) . . ?
C7 N6 Cu2 106.8(3) . . ?
C16 N6 Cu2 112.7(3) . . ?
C11 N5 C10 113.3(4) . . ?
C11 N5 C13 110.5(4) . . ?
C10 N5 C13 114.4(4) . . ?
C11 N5 Cu2 100.3(3) . . ?
C10 N5 Cu2 105.9(3) . . ?
C13 N5 Cu2 111.4(3) . . ?
C19 N8 Cu2 171.8(4) . . ?
C30 N3 C31 118.6(4) . . ?
C30 N3 Cu1 120.3(3) . . ?
C31 N3 Cu1 121.1(4) . . ?
C39A N7 Cu1 161.2(7) . . ?
C39B N7 Cu1 141.0(8) . . ?
N2 C1 C35 121.8(4) . . ?
N2 C1 C2 117.2(4) . . ?
C35 C1 C2 120.8(4) . . ?
N1 C2 C1 114.4(4) . . ?
N1 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 C28 114.8(4) . . ?
C4 C3 N1 120.7(4) . . ?
C28 C3 N1 124.4(4) . . ?
O1 C4 C25 111.4(3) . . ?
O1 C4 C3 124.1(4) . . ?
C25 C4 C3 124.5(4) . . ?
O1 C5 C6 124.5(4) . . ?
O1 C5 C24 111.7(3) . . ?
C6 C5 C24 123.7(4) . . ?
C21 C6 C5 115.4(4) . . ?
C21 C6 N4 122.2(4) . . ?
C5 C6 N4 122.4(4) . . ?
N6 C7 C8 112.6(4) . . ?
N6 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N6 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N4 C8 C7 112.6(4) . . ?
N4 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N6 C9 C10 113.8(4) . . ?
N6 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N6 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N5 C10 C9 113.2(4) . . ?
N5 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
N5 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
N5 C11 C12 112.6(4) . . ?
N5 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N5 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N4 C12 C11 112.6(3) . . ?
N4 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
N4 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
N5 C13 C15 110.6(5) . . ?
N5 C13 C14 113.8(4) . . ?
C15 C13 C14 110.3(4) . . ?
N5 C13 H13 107.3 . . ?
C15 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 110.2(5) . . ?
C17 C16 N6 113.3(5) . . ?
C18 C16 N6 109.9(5) . . ?
C17 C16 H16 107.7 . . ?
C18 C16 H16 107.7 . . ?
N6 C16 H16 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N8 C19 C20 179.4(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C21 C22 121.6(4) . . ?
C6 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 122.0(4) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C24 C23 C22 117.5(4) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
C23 C24 C5 119.7(4) . . ?
C23 C24 C25 134.8(4) . . ?
C5 C24 C25 105.5(4) . . ?
C4 C25 C26 119.9(4) . . ?
C4 C25 C24 105.9(4) . . ?
C26 C25 C24 134.2(4) . . ?
C27 C26 C25 116.7(4) . . ?
C27 C26 H26 121.7 . . ?
C25 C26 H26 121.7 . . ?
C26 C27 C28 122.6(4) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C3 C28 C27 121.5(4) . . ?
C3 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
N1 C29 C30 113.7(4) . . ?
N1 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
N1 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N3 C30 C34 121.4(5) . . ?
N3 C30 C29 118.8(4) . . ?
C34 C30 C29 119.8(5) . . ?
N3 C31 C32 122.5(6) . . ?
N3 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C33 C32 C31 119.1(5) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C34 119.2(6) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C30 119.2(6) . . ?
C33 C34 H34 120.4 . . ?
C30 C34 H34 120.4 . . ?
C36 C35 C1 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C1 C35 H35 120.3 . . ?
C35 C36 C37 118.6(4) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
C38 C37 C36 119.3(5) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
N2 C38 C37 122.4(4) . . ?
N2 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
N7 C39A C40A 174.3(13) . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
N7 C39B C40B 169.5(14) . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
F3 B1 F4 107.6(7) . . ?
F3 B1 F1 111.8(7) . . ?
F4 B1 F1 110.0(6) . . ?
F3 B1 F2 109.9(6) . . ?
F4 B1 F2 105.2(6) . . ?
F1 B1 F2 112.0(5) . . ?
F5 B2 F8 109.2(4) . . ?
F5 B2 F6 109.8(4) . . ?
F8 B2 F6 109.6(4) . . ?
F5 B2 F7 110.9(5) . . ?
F8 B2 F7 107.3(4) . . ?
F6 B2 F7 110.0(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
C38 N2 C1 C35 0.2(6) . . . . ?
Cu1 N2 C1 C35 -178.5(3) . . . . ?
C38 N2 C1 C2 -174.6(4) . . . . ?
Cu1 N2 C1 C2 6.7(5) . . . . ?
C3 N1 C2 C1 -74.5(5) . . . . ?
C29 N1 C2 C1 146.8(4) . . . . ?
Cu1 N1 C2 C1 34.7(4) . . . . ?
N2 C1 C2 N1 -31.9(6) . . . . ?
C35 C1 C2 N1 153.2(4) . . . . ?
C2 N1 C3 C4 172.7(4) . . . . ?
C29 N1 C3 C4 -50.4(5) . . . . ?
Cu1 N1 C3 C4 64.3(4) . . . . ?
C2 N1 C3 C28 -3.1(6) . . . . ?
C29 N1 C3 C28 133.8(4) . . . . ?
Cu1 N1 C3 C28 -111.5(4) . . . . ?
C5 O1 C4 C25 -0.6(4) . . . . ?
C5 O1 C4 C3 -179.3(4) . . . . ?
C28 C3 C4 O1 179.0(4) . . . . ?
N1 C3 C4 O1 2.8(6) . . . . ?
C28 C3 C4 C25 0.5(6) . . . . ?
N1 C3 C4 C25 -175.7(4) . . . . ?
C4 O1 C5 C6 -177.3(4) . . . . ?
C4 O1 C5 C24 0.4(4) . . . . ?
O1 C5 C6 C21 178.9(4) . . . . ?
C24 C5 C6 C21 1.5(6) . . . . ?
O1 C5 C6 N4 0.0(6) . . . . ?
C24 C5 C6 N4 -177.5(4) . . . . ?
C12 N4 C6 C21 122.8(4) . . . . ?
C8 N4 C6 C21 -111.2(4) . . . . ?
Cu2 N4 C6 C21 0.4(5) . . . . ?
C12 N4 C6 C5 -58.3(5) . . . . ?
C8 N4 C6 C5 67.6(5) . . . . ?
Cu2 N4 C6 C5 179.2(3) . . . . ?
C9 N6 C7 C8 133.4(5) . . . . ?
C16 N6 C7 C8 -100.1(5) . . . . ?
Cu2 N6 C7 C8 22.2(5) . . . . ?
C6 N4 C8 C7 172.2(4) . . . . ?
C12 N4 C8 C7 -62.4(5) . . . . ?
Cu2 N4 C8 C7 48.5(4) . . . . ?
N6 C7 C8 N4 -51.4(6) . . . . ?
C7 N6 C9 C10 -69.3(5) . . . . ?
C16 N6 C9 C10 167.0(4) . . . . ?
Cu2 N6 C9 C10 44.4(4) . . . . ?
C11 N5 C10 C9 128.1(4) . . . . ?
C13 N5 C10 C9 -104.0(5) . . . . ?
Cu2 N5 C10 C9 19.1(4) . . . . ?
N6 C9 C10 N5 -45.4(5) . . . . ?
C10 N5 C11 C12 -63.1(5) . . . . ?
C13 N5 C11 C12 167.0(4) . . . . ?
Cu2 N5 C11 C12 49.4(4) . . . . ?
C6 N4 C12 C11 -106.0(4) . . . . ?
C8 N4 C12 C11 130.6(4) . . . . ?
Cu2 N4 C12 C11 23.5(4) . . . . ?
N5 C11 C12 N4 -53.0(5) . . . . ?
C11 N5 C13 C15 -169.9(4) . . . . ?
C10 N5 C13 C15 60.7(5) . . . . ?
Cu2 N5 C13 C15 -59.4(4) . . . . ?
C11 N5 C13 C14 65.2(6) . . . . ?
C10 N5 C13 C14 -64.1(6) . . . . ?
Cu2 N5 C13 C14 175.8(4) . . . . ?
C9 N6 C16 C17 53.7(7) . . . . ?
C7 N6 C16 C17 -70.4(6) . . . . ?
Cu2 N6 C16 C17 170.9(5) . . . . ?
C9 N6 C16 C18 -70.1(6) . . . . ?
C7 N6 C16 C18 165.8(5) . . . . ?
Cu2 N6 C16 C18 47.1(5) . . . . ?
C5 C6 C21 C22 -0.1(6) . . . . ?
N4 C6 C21 C22 178.8(4) . . . . ?
C6 C21 C22 C23 0.1(8) . . . . ?
C21 C22 C23 C24 -1.4(7) . . . . ?
C22 C23 C24 C5 2.6(7) . . . . ?
C22 C23 C24 C25 -178.0(5) . . . . ?
O1 C5 C24 C23 179.5(4) . . . . ?
C6 C5 C24 C23 -2.8(7) . . . . ?
O1 C5 C24 C25 -0.1(5) . . . . ?
C6 C5 C24 C25 177.7(4) . . . . ?
O1 C4 C25 C26 -179.8(4) . . . . ?
C3 C4 C25 C26 -1.2(7) . . . . ?
O1 C4 C25 C24 0.6(5) . . . . ?
C3 C4 C25 C24 179.2(4) . . . . ?
C23 C24 C25 C4 -179.8(5) . . . . ?
C5 C24 C25 C4 -0.3(5) . . . . ?
C23 C24 C25 C26 0.7(9) . . . . ?
C5 C24 C25 C26 -179.9(5) . . . . ?
C4 C25 C26 C27 0.8(6) . . . . ?
C24 C25 C26 C27 -179.7(5) . . . . ?
C25 C26 C27 C28 0.0(7) . . . . ?
C4 C3 C28 C27 0.4(6) . . . . ?
N1 C3 C28 C27 176.4(4) . . . . ?
C26 C27 C28 C3 -0.6(7) . . . . ?
C3 N1 C29 C30 128.6(4) . . . . ?
C2 N1 C29 C30 -92.3(4) . . . . ?
Cu1 N1 C29 C30 16.2(4) . . . . ?
C31 N3 C30 C34 2.8(6) . . . . ?
Cu1 N3 C30 C34 -178.8(4) . . . . ?
C31 N3 C30 C29 -174.0(4) . . . . ?
Cu1 N3 C30 C29 4.4(5) . . . . ?
N1 C29 C30 N3 -15.3(6) . . . . ?
N1 C29 C30 C34 167.9(4) . . . . ?
C30 N3 C31 C32 -1.7(7) . . . . ?
Cu1 N3 C31 C32 179.9(4) . . . . ?
N3 C31 C32 C33 -0.1(8) . . . . ?
C31 C32 C33 C34 0.8(8) . . . . ?
C32 C33 C34 C30 0.3(8) . . . . ?
N3 C30 C34 C33 -2.2(7) . . . . ?
C29 C30 C34 C33 174.6(5) . . . . ?
N2 C1 C35 C36 -1.1(7) . . . . ?
C2 C1 C35 C36 173.5(4) . . . . ?
C1 C35 C36 C37 1.2(7) . . . . ?
C35 C36 C37 C38 -0.5(7) . . . . ?
C1 N2 C38 C37 0.5(6) . . . . ?
Cu1 N2 C38 C37 179.1(3) . . . . ?
C36 C37 C38 N2 -0.4(7) . . . . ?
C39A N7 C39B C40B 29(7) . . . . ?
Cu1 N7 C39B C40B -165(7) . . . . ?

_refine_diff_density_max         1.732
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.104

_shelxl_version_number           2013-4

