# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1401069'
_audit_update_record             
;
2015-05-14 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H38 Cu P3, C4 H8 O'
_chemical_formula_sum            'C54 H46 Cu O P3'
_chemical_formula_weight         867.36

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'
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'
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/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                   22.6315(14)
_cell_length_b                   16.7911(10)
_cell_length_c                   26.0313(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.691(3)
_cell_angle_gamma                90
_cell_volume                     9887.8(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      29.99

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             3616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    0.574
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            84838
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.689
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19377
_reflns_number_gt                14278
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0977P)²+13.6460P] 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         19377
_refine_ls_number_parameters     1055
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1718
_refine_ls_wR_factor_gt          0.1506
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.77449(15) 0.7159(2) 0.81267(14) 0.0280(7) Uani 1 1 d . . . . .
C2 C 0.79383(15) 0.7018(2) 0.85491(14) 0.0308(8) Uani 1 1 d . . . . .
C3 C 0.81742(17) 0.6852(2) 0.90553(14) 0.0354(8) Uani 1 1 d . . . . .
C4 C 0.8502(2) 0.7409(3) 0.93313(19) 0.0615(13) Uani 1 1 d . . . . .
H4 H 0.8569 0.7916 0.9182 0.074 Uiso 1 1 calc R U . . .
C5 C 0.8735(3) 0.7253(4) 0.9813(2) 0.0749(17) Uani 1 1 d . . . . .
H5 H 0.8957 0.7652 0.9991 0.090 Uiso 1 1 calc R U . . .
C6 C 0.8654(2) 0.6539(4) 1.00346(18) 0.0627(14) Uani 1 1 d . . . . .
H6 H 0.8818 0.6430 1.0367 0.075 Uiso 1 1 calc R U . . .
C7 C 0.8333(3) 0.5980(4) 0.9776(2) 0.0800(18) Uani 1 1 d . . . . .
H7 H 0.8268 0.5477 0.9932 0.096 Uiso 1 1 calc R U . . .
C8 C 0.8098(2) 0.6127(3) 0.92895(17) 0.0594(13) Uani 1 1 d . . . . .
H8 H 0.7880 0.5721 0.9114 0.071 Uiso 1 1 calc R U . . .
C9 C 0.61435(15) 0.8129(2) 0.82612(14) 0.0293(8) Uani 1 1 d . . . . .
C10 C 0.63450(16) 0.7614(2) 0.86445(13) 0.0311(8) Uani 1 1 d . . . . .
H10 H 0.6651 0.7245 0.8576 0.037 Uiso 1 1 calc R U . . .
C11 C 0.61024(19) 0.7635(3) 0.91245(15) 0.0410(9) Uani 1 1 d . . . . .
H11 H 0.6238 0.7275 0.9384 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5663(2) 0.8178(3) 0.92296(16) 0.0468(11) Uani 1 1 d . . . . .
H12 H 0.5493 0.8186 0.9559 0.056 Uiso 1 1 calc R U . . .
C13 C 0.54688(19) 0.8710(3) 0.88555(17) 0.0463(10) Uani 1 1 d . . . . .
H13 H 0.5170 0.9088 0.8929 0.056 Uiso 1 1 calc R U . . .
C14 C 0.57133(17) 0.8689(2) 0.83713(15) 0.0366(9) Uani 1 1 d . . . . .
H14 H 0.5586 0.9059 0.8115 0.044 Uiso 1 1 calc R U . . .
C15 C 0.62353(14) 0.89075(19) 0.72719(13) 0.0262(7) Uani 1 1 d . . . . .
C16 C 0.65832(18) 0.9576(2) 0.73642(17) 0.0412(9) Uani 1 1 d . . . . .
H16 H 0.6889 0.9557 0.7622 0.049 Uiso 1 1 calc R U . . .
C17 C 0.64923(18) 1.0268(2) 0.70879(18) 0.0423(10) Uani 1 1 d . . . . .
H17 H 0.6737 1.0719 0.7155 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6056(2) 1.0309(2) 0.67223(18) 0.0481(11) Uani 1 1 d . . . . .
H18 H 0.5990 1.0787 0.6534 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5709(3) 0.9650(3) 0.6625(2) 0.0782(19) Uani 1 1 d . . . . .
H19 H 0.5404 0.9675 0.6367 0.094 Uiso 1 1 calc R U . . .
C20 C 0.5799(2) 0.8950(3) 0.68996(19) 0.0539(12) Uani 1 1 d . . . . .
H20 H 0.5557 0.8499 0.6828 0.065 Uiso 1 1 calc R U . . .
C21 C 0.59032(14) 0.72446(19) 0.73505(12) 0.0227(7) Uani 1 1 d . . . . .
C22 C 0.53137(14) 0.7220(2) 0.74857(13) 0.0259(7) Uani 1 1 d . . . . .
H22 H 0.5167 0.7612 0.7712 0.031 Uiso 1 1 calc R U . . .
C23 C 0.49372(15) 0.6633(2) 0.72946(13) 0.0277(7) Uani 1 1 d . . . . .
H23 H 0.4536 0.6621 0.7393 0.033 Uiso 1 1 calc R U . . .
C24 C 0.51461(15) 0.6060(2) 0.69596(13) 0.0283(7) Uani 1 1 d . . . . .
H24 H 0.4890 0.5653 0.6832 0.034 Uiso 1 1 calc R U . . .
C25 C 0.57314(14) 0.6085(2) 0.68114(13) 0.0255(7) Uani 1 1 d . . . . .
H25 H 0.5871 0.5701 0.6576 0.031 Uiso 1 1 calc R U . . .
C26 C 0.61160(14) 0.66699(19) 0.70055(12) 0.0236(7) Uani 1 1 d . . . . .
C27 C 0.70873(15) 0.5780(2) 0.65619(13) 0.0276(7) Uani 1 1 d . . . . .
C28 C 0.69877(16) 0.5074(2) 0.68320(14) 0.0311(8) Uani 1 1 d . . . . .
H28 H 0.6784 0.5093 0.7146 0.037 Uiso 1 1 calc R U . . .
C29 C 0.71831(17) 0.4343(2) 0.66465(16) 0.0390(9) Uani 1 1 d . . . . .
H29 H 0.7104 0.3865 0.6828 0.047 Uiso 1 1 calc R U . . .
C30 C 0.7492(2) 0.4318(3) 0.61978(18) 0.0480(11) Uani 1 1 d . . . . .
H30 H 0.7630 0.3823 0.6071 0.058 Uiso 1 1 calc R U . . .
C31 C 0.7601(2) 0.5015(3) 0.5931(2) 0.0556(12) Uani 1 1 d . . . . .
H31 H 0.7815 0.4996 0.5623 0.067 Uiso 1 1 calc R U . . .
C32 C 0.73995(19) 0.5747(2) 0.61151(16) 0.0421(10) Uani 1 1 d . . . . .
H32 H 0.7478 0.6223 0.5931 0.050 Uiso 1 1 calc R U . . .
C33 C 0.68792(15) 0.7432(2) 0.63046(13) 0.0257(7) Uani 1 1 d . . . . .
C34 C 0.64565(16) 0.7367(2) 0.59039(14) 0.0314(8) Uani 1 1 d . . . . .
H34 H 0.6173 0.6949 0.5908 0.038 Uiso 1 1 calc R U . . .
C35 C 0.64471(18) 0.7905(2) 0.55017(15) 0.0389(9) Uani 1 1 d . . . . .
H35 H 0.6156 0.7861 0.5233 0.047 Uiso 1 1 calc R U . . .
C36 C 0.68650(18) 0.8509(2) 0.54933(14) 0.0399(9) Uani 1 1 d . . . . .
H36 H 0.6858 0.8881 0.5218 0.048 Uiso 1 1 calc R U . . .
C37 C 0.72935(17) 0.8577(2) 0.58835(14) 0.0349(8) Uani 1 1 d . . . . .
H37 H 0.7582 0.8987 0.5870 0.042 Uiso 1 1 calc R U . . .
C38 C 0.73033(15) 0.8047(2) 0.62943(13) 0.0269(7) Uani 1 1 d . . . . .
C39 C 0.83887(15) 0.7344(2) 0.65950(15) 0.0307(8) Uani 1 1 d . . . . .
C40 C 0.85732(19) 0.6721(3) 0.69068(17) 0.0451(10) Uani 1 1 d . . . . .
H40 H 0.8425 0.6674 0.7243 0.054 Uiso 1 1 calc R U . . .
C41 C 0.8975(2) 0.6158(3) 0.6733(2) 0.0590(13) Uani 1 1 d . . . . .
H41 H 0.9101 0.5733 0.6951 0.071 Uiso 1 1 calc R U . . .
C42 C 0.9186(2) 0.6220(3) 0.6253(2) 0.0614(14) Uani 1 1 d . . . . .
H42 H 0.9464 0.5840 0.6138 0.074 Uiso 1 1 calc R U . . .
C43 C 0.9002(2) 0.6829(3) 0.5930(2) 0.0677(15) Uani 1 1 d . . . . .
H43 H 0.9148 0.6866 0.5593 0.081 Uiso 1 1 calc R U . . .
C44 C 0.8598(2) 0.7392(3) 0.61028(18) 0.0504(11) Uani 1 1 d . . . . .
H44 H 0.8466 0.7809 0.5881 0.060 Uiso 1 1 calc R U . . .
C45 C 0.82369(15) 0.9001(2) 0.68081(13) 0.0269(7) Uani 1 1 d . . . . .
C46 C 0.79433(16) 0.9725(2) 0.67338(14) 0.0309(8) Uani 1 1 d . . . . .
H46 H 0.7530 0.9729 0.6658 0.037 Uiso 1 1 calc R U . . .
C47 C 0.82537(18) 1.0445(2) 0.67708(15) 0.0374(9) Uani 1 1 d . . . . .
H47 H 0.8052 1.0935 0.6715 0.045 Uiso 1 1 calc R U . . .
C48 C 0.88532(18) 1.0443(2) 0.68889(14) 0.0371(9) Uani 1 1 d . . . . .
H48 H 0.9064 1.0932 0.6908 0.045 Uiso 1 1 calc R U . . .
C49 C 0.91446(17) 0.9735(2) 0.69782(15) 0.0381(9) Uani 1 1 d . . . . .
H49 H 0.9554 0.9738 0.7071 0.046 Uiso 1 1 calc R U . . .
C50 C 0.88426(16) 0.9013(2) 0.69335(15) 0.0331(8) Uani 1 1 d . . . . .
H50 H 0.9049 0.8527 0.6988 0.040 Uiso 1 1 calc R U . . .
C51 C 0.38368(15) 0.4640(2) 0.69761(14) 0.0285(7) Uani 1 1 d . . . . .
C52 C 0.42437(16) 0.4185(2) 0.69694(14) 0.0336(8) Uani 1 1 d . . . . .
C53 C 0.4750(2) 0.3674(3) 0.6993(2) 0.0279(16) Uani 0.519(5) 1 d G . P A 1
C54 C 0.4745(2) 0.2995(3) 0.7298(2) 0.0520(9) Uani 0.519(5) 1 d G . P A 1
H54 H 0.4405 0.2870 0.7489 0.062 Uiso 0.519(5) 1 calc R U P A 1
C55 C 0.5237(3) 0.2500(3) 0.7326(2) 0.0520(9) Uani 0.519(5) 1 d G . P A 1
H55 H 0.5234 0.2036 0.7535 0.062 Uiso 0.519(5) 1 calc R U P A 1
C56 C 0.5734(2) 0.2683(4) 0.7047(3) 0.0520(9) Uani 0.519(5) 1 d G . P A 1
H56 H 0.6070 0.2344 0.7066 0.062 Uiso 0.519(5) 1 calc R U P A 1
C57 C 0.5738(2) 0.3361(4) 0.6741(3) 0.0520(9) Uani 0.519(5) 1 d G . P A 1
H57 H 0.6078 0.3486 0.6551 0.062 Uiso 0.519(5) 1 calc R U P A 1
C58 C 0.5246(3) 0.3856(3) 0.6714(2) 0.0520(9) Uani 0.519(5) 1 d G . P A 1
H58 H 0.5250 0.4320 0.6505 0.062 Uiso 0.519(5) 1 calc R U P A 1
C153 C 0.4692(3) 0.3515(4) 0.6957(3) 0.0520(9) Uani 0.481(5) 1 d G U P A 2
C154 C 0.4529(2) 0.2724(4) 0.7024(3) 0.0520(9) Uani 0.481(5) 1 d G . P A 2
H154 H 0.4126 0.2591 0.7071 0.062 Uiso 0.481(5) 1 calc R U P A 2
C155 C 0.4955(3) 0.2128(3) 0.7022(3) 0.0520(9) Uani 0.481(5) 1 d G . P A 2
H155 H 0.4843 0.1588 0.7068 0.062 Uiso 0.481(5) 1 calc R U P A 2
C156 C 0.5544(2) 0.2322(3) 0.6953(3) 0.051(3) Uani 0.481(5) 1 d G . P A 2
H156 H 0.5836 0.1915 0.6951 0.062 Uiso 0.481(5) 1 calc R U P A 2
C157 C 0.5708(2) 0.3113(4) 0.6886(3) 0.049(3) Uani 0.481(5) 1 d G . P A 2
H157 H 0.6110 0.3246 0.6838 0.059 Uiso 0.481(5) 1 calc R U P A 2
C158 C 0.5281(3) 0.3709(3) 0.6888(3) 0.0520(9) Uani 0.481(5) 1 d G . P A 2
H158 H 0.5393 0.4249 0.6842 0.062 Uiso 0.481(5) 1 calc R U P A 2
C59 C 0.23359(16) 0.4092(2) 0.60829(13) 0.0299(8) Uani 1 1 d . . . . .
C60 C 0.28773(18) 0.3736(2) 0.59765(15) 0.0385(9) Uani 1 1 d . . . . .
H60 H 0.3235 0.3953 0.6117 0.046 Uiso 1 1 calc R U . . .
C61 C 0.2892(2) 0.3066(3) 0.5666(2) 0.0615(14) Uani 1 1 d . . . . .
H61 H 0.3261 0.2830 0.5590 0.074 Uiso 1 1 calc R U . . .
C62 C 0.2374(2) 0.2737(3) 0.5465(2) 0.0658(15) Uani 1 1 d . . . . .
H62 H 0.2389 0.2283 0.5248 0.079 Uiso 1 1 calc R U . . .
C63 C 0.1844(2) 0.3066(3) 0.55797(18) 0.0553(12) Uani 1 1 d . . . . .
H63 H 0.1488 0.2829 0.5451 0.066 Uiso 1 1 calc R U . . .
C64 C 0.18195(18) 0.3746(2) 0.58845(16) 0.0420(9) Uani 1 1 d . . . . .
H64 H 0.1447 0.3975 0.5957 0.050 Uiso 1 1 calc R U . . .
C65 C 0.16110(14) 0.5024(2) 0.67288(13) 0.0282(7) Uani 1 1 d . . . . .
C66 C 0.14245(17) 0.4367(2) 0.70104(15) 0.0380(9) Uani 1 1 d . . . . .
H66 H 0.1671 0.3912 0.7043 0.046 Uiso 1 1 calc R U . . .
C67 C 0.08814(18) 0.4376(3) 0.72432(17) 0.0468(10) Uani 1 1 d . . . . .
H67 H 0.0756 0.3920 0.7427 0.056 Uiso 1 1 calc R U . . .
C68 C 0.05239(18) 0.5034(3) 0.72114(18) 0.0500(11) Uani 1 1 d . . . . .
H68 H 0.0154 0.5038 0.7375 0.060 Uiso 1 1 calc R U . . .
C69 C 0.07058(19) 0.5692(3) 0.69403(18) 0.0549(12) Uani 1 1 d . . . . .
H69 H 0.0460 0.6150 0.6919 0.066 Uiso 1 1 calc R U . . .
C70 C 0.12470(18) 0.5692(3) 0.66968(16) 0.0436(10) Uani 1 1 d . . . . .
H70 H 0.1367 0.6147 0.6510 0.052 Uiso 1 1 calc R U . . .
C71 C 0.23109(15) 0.5786(2) 0.59605(13) 0.0275(7) Uani 1 1 d . . . . .
C72 C 0.19548(16) 0.5708(2) 0.55177(14) 0.0358(8) Uani 1 1 d . . . . .
H72 H 0.1713 0.5249 0.5475 0.043 Uiso 1 1 calc R U . . .
C73 C 0.19466(17) 0.6284(3) 0.51392(14) 0.0394(9) Uani 1 1 d . . . . .
H73 H 0.1703 0.6217 0.4839 0.047 Uiso 1 1 calc R U . . .
C74 C 0.22926(18) 0.6961(3) 0.51966(15) 0.0414(10) Uani 1 1 d . . . . .
H74 H 0.2286 0.7359 0.4937 0.050 Uiso 1 1 calc R U . . .
C75 C 0.26499(17) 0.7057(2) 0.56361(14) 0.0363(9) Uani 1 1 d . . . . .
H75 H 0.2887 0.7521 0.5676 0.044 Uiso 1 1 calc R U . . .
C76 C 0.26627(15) 0.6478(2) 0.60178(13) 0.0284(7) Uani 1 1 d . . . . .
C77 C 0.37637(14) 0.7144(2) 0.63852(13) 0.0258(7) Uani 1 1 d . . . . .
C78 C 0.41602(15) 0.6739(2) 0.60780(14) 0.0321(8) Uani 1 1 d . . . . .
H78 H 0.4081 0.6203 0.5981 0.038 Uiso 1 1 calc R U . . .
C79 C 0.46687(16) 0.7111(3) 0.59122(14) 0.0378(9) Uani 1 1 d . . . . .
H79 H 0.4934 0.6831 0.5701 0.045 Uiso 1 1 calc R U . . .
C80 C 0.47886(16) 0.7886(2) 0.60540(15) 0.0374(9) Uani 1 1 d . . . . .
H80 H 0.5135 0.8141 0.5939 0.045 Uiso 1 1 calc R U . . .
C81 C 0.44062(17) 0.8291(2) 0.63618(16) 0.0384(9) Uani 1 1 d . . . . .
H81 H 0.4492 0.8824 0.6460 0.046 Uiso 1 1 calc R U . . .
C82 C 0.38941(16) 0.7925(2) 0.65303(14) 0.0314(8) Uani 1 1 d . . . . .
H82 H 0.3634 0.8208 0.6744 0.038 Uiso 1 1 calc R U . . .
C83 C 0.27259(14) 0.7211(2) 0.70263(13) 0.0254(7) Uani 1 1 d . . . . .
C84 C 0.24809(16) 0.7945(2) 0.68692(15) 0.0337(8) Uani 1 1 d . . . . .
H84 H 0.2535 0.8130 0.6529 0.040 Uiso 1 1 calc R U . . .
C85 C 0.21614(17) 0.8397(2) 0.72086(17) 0.0392(9) Uani 1 1 d . . . . .
H85 H 0.1996 0.8891 0.7100 0.047 Uiso 1 1 calc R U . . .
C86 C 0.20832(16) 0.8134(2) 0.77012(16) 0.0386(9) Uani 1 1 d . . . . .
H86 H 0.1866 0.8451 0.7932 0.046 Uiso 1 1 calc R U . . .
C87 C 0.23176(15) 0.7412(2) 0.78670(15) 0.0322(8) Uani 1 1 d . . . . .
H87 H 0.2259 0.7235 0.8209 0.039 Uiso 1 1 calc R U . . .
C88 C 0.26404(14) 0.69426(19) 0.75303(13) 0.0243(7) Uani 1 1 d . . . . .
C89 C 0.36279(14) 0.6229(2) 0.80944(12) 0.0249(7) Uani 1 1 d . . . . .
C90 C 0.37414(16) 0.6993(2) 0.82847(15) 0.0343(8) Uani 1 1 d . . . . .
H90 H 0.3466 0.7410 0.8218 0.041 Uiso 1 1 calc R U . . .
C91 C 0.42570(18) 0.7144(3) 0.85718(17) 0.0459(10) Uani 1 1 d . . . . .
H91 H 0.4340 0.7668 0.8692 0.055 Uiso 1 1 calc R U . . .
C92 C 0.46500(17) 0.6531(3) 0.86823(16) 0.0429(10) Uani 1 1 d . . . . .
H92 H 0.4998 0.6630 0.8885 0.052 Uiso 1 1 calc R U . . .
C93 C 0.45351(16) 0.5774(3) 0.84964(15) 0.0376(9) Uani 1 1 d . . . . .
H93 H 0.4803 0.5353 0.8575 0.045 Uiso 1 1 calc R U . . .
C94 C 0.40336(15) 0.5624(2) 0.81966(13) 0.0302(8) Uani 1 1 d . . . . .
H94 H 0.3966 0.5107 0.8060 0.036 Uiso 1 1 calc R U . . .
C95 C 0.24589(16) 0.5633(2) 0.82179(13) 0.0307(8) Uani 1 1 d . . . . .
C96 C 0.2648(2) 0.5444(4) 0.87097(18) 0.0658(16) Uani 1 1 d . . . . .
H96 H 0.3049 0.5526 0.8813 0.079 Uiso 1 1 calc R U . . .
C97 C 0.2255(2) 0.5135(5) 0.9055(2) 0.086(2) Uani 1 1 d . . . . .
H97 H 0.2393 0.4996 0.9392 0.104 Uiso 1 1 calc R U . . .
C98 C 0.1675(2) 0.5026(4) 0.8923(2) 0.0752(17) Uani 1 1 d . . . . .
H98 H 0.1411 0.4815 0.9165 0.090 Uiso 1 1 calc R U . . .
C99 C 0.1478(2) 0.5218(4) 0.84443(19) 0.0763(19) Uani 1 1 d . . . . .
H99 H 0.1071 0.5162 0.8353 0.092 Uiso 1 1 calc R U . . .
C100 C 0.18724(19) 0.5499(3) 0.80827(16) 0.0536(13) Uani 1 1 d . . . . .
H100 H 0.1735 0.5600 0.7740 0.064 Uiso 1 1 calc R U . . .
C101 C 0.6008(4) 0.4861(5) 0.5513(3) 0.1291(16) Uani 1 1 d D . . . .
H10A H 0.5733 0.4416 0.5581 0.155 Uiso 1 1 calc R U . . .
H10B H 0.6322 0.4878 0.5785 0.155 Uiso 1 1 calc R U . . .
C102 C 0.6269(4) 0.4808(6) 0.4960(3) 0.1291(16) Uani 1 1 d D . . . .
H10C H 0.6650 0.5096 0.4947 0.155 Uiso 1 1 calc R U . . .
H10D H 0.6333 0.4246 0.4861 0.155 Uiso 1 1 calc R U . . .
C103 C 0.5815(4) 0.5191(5) 0.4611(4) 0.1291(16) Uani 1 1 d D . . . .
H10E H 0.5460 0.4854 0.4554 0.155 Uiso 1 1 calc R U . . .
H10F H 0.5977 0.5353 0.4277 0.155 Uiso 1 1 calc R U . . .
C104 C 0.5698(5) 0.5923(5) 0.4975(3) 0.1291(16) Uani 1 1 d D . . . .
H10G H 0.6012 0.6329 0.4944 0.155 Uiso 1 1 calc R U . . .
H10H H 0.5311 0.6171 0.4888 0.155 Uiso 1 1 calc R U . . .
C105 C 0.5854(5) 0.8070(7) 0.3885(4) 0.078(3) Uani 0.5 1 d D . P . .
H10I H 0.5823 0.7654 0.3616 0.094 Uiso 0.5 1 calc R U P . .
H10J H 0.6252 0.8314 0.3876 0.094 Uiso 0.5 1 calc R U P . .
C106 C 0.5390(5) 0.8687(8) 0.3797(6) 0.092(4) Uani 0.5 1 d D U P . .
H10K H 0.5519 0.9212 0.3933 0.110 Uiso 0.5 1 calc R U P . .
H10L H 0.5281 0.8739 0.3428 0.110 Uiso 0.5 1 calc R U P . .
C107 C 0.4906(6) 0.8365(8) 0.4086(5) 0.097(4) Uani 0.5 1 d D U P . .
H10M H 0.4583 0.8178 0.3851 0.117 Uiso 0.5 1 calc R U P . .
H10N H 0.4747 0.8773 0.4320 0.117 Uiso 0.5 1 calc R U P . .
C108 C 0.5165(4) 0.7690(7) 0.4383(4) 0.069(3) Uani 0.5 1 d D U P . .
H10O H 0.5040 0.7715 0.4744 0.083 Uiso 0.5 1 calc R U P . .
H10P H 0.5028 0.7179 0.4233 0.083 Uiso 0.5 1 calc R U P . .
C109 C 0.3430(5) 0.4601(7) 0.0297(5) 0.0822(17) Uani 0.5 1 d D U P . .
H10Q H 0.3384 0.4164 0.0044 0.099 Uiso 0.5 1 calc R U P . .
H10R H 0.3231 0.4454 0.0617 0.099 Uiso 0.5 1 calc R U P . .
C110 C 0.4066(5) 0.4801(8) 0.0399(5) 0.0822(17) Uani 0.5 1 d D U P . .
H11A H 0.4317 0.4332 0.0334 0.099 Uiso 0.5 1 calc R U P . .
H11B H 0.4130 0.4966 0.0762 0.099 Uiso 0.5 1 calc R U P . .
C111 C 0.4221(5) 0.5475(8) 0.0042(5) 0.0822(17) Uani 0.5 1 d D U P . .
H11C H 0.4508 0.5847 0.0207 0.099 Uiso 0.5 1 calc R U P . .
H11D H 0.4380 0.5275 -0.0283 0.099 Uiso 0.5 1 calc R U P . .
C112 C 0.3642(5) 0.5847(8) -0.0040(5) 0.0822(17) Uani 0.5 1 d D U P . .
H11E H 0.3616 0.6337 0.0169 0.099 Uiso 0.5 1 calc R U P . .
H11F H 0.3583 0.5993 -0.0406 0.099 Uiso 0.5 1 calc R U P . .
P1 P 0.64287(4) 0.79888(5) 0.76137(3) 0.02306(18) Uani 1 1 d . . . . .
P2 P 0.68953(4) 0.67371(5) 0.68500(3) 0.02306(18) Uani 1 1 d . . . . .
P3 P 0.78424(4) 0.80515(5) 0.68334(3) 0.02448(19) Uani 1 1 d . . . . .
P4 P 0.23519(4) 0.50103(5) 0.64634(3) 0.02446(19) Uani 1 1 d . . . . .
P5 P 0.31384(4) 0.65585(5) 0.65987(3) 0.02290(18) Uani 1 1 d . . . . .
P6 P 0.29552(4) 0.59703(5) 0.77209(3) 0.02182(18) Uani 1 1 d . . . . .
Cu1 Cu 0.73466(2) 0.74733(2) 0.74953(2) 0.02345(11) Uani 1 1 d . . . . .
Cu2 Cu 0.31590(2) 0.53381(2) 0.69670(2) 0.02197(11) Uani 1 1 d . . . . .
O1 O 0.5701(2) 0.5615(3) 0.5461(2) 0.1063(16) Uani 1 1 d D . . . .
O2 O 0.5763(3) 0.7743(6) 0.4364(3) 0.084(2) Uani 0.5 1 d D . P . .
O3 O 0.3219(4) 0.5319(6) 0.0099(3) 0.092(3) Uani 0.5 1 d D U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.195(5) . ?
C1 Cu1 1.925(4) . ?
C2 C3 1.434(5) . ?
C3 C8 1.375(6) . ?
C3 C4 1.382(6) . ?
C4 C5 1.370(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.345(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.355(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.387(5) . ?
C9 C14 1.390(5) . ?
C9 P1 1.838(4) . ?
C10 C11 1.380(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.365(5) . ?
C15 C16 1.389(5) . ?
C15 P1 1.827(3) . ?
C16 C17 1.379(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.352(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.390(5) . ?
C21 C26 1.412(5) . ?
C21 P1 1.843(3) . ?
C22 C23 1.387(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(5) . ?
C25 H25 0.9500 . ?
C26 P2 1.825(3) . ?
C27 C32 1.380(5) . ?
C27 C28 1.400(5) . ?
C27 P2 1.831(3) . ?
C28 C29 1.397(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.399(5) . ?
C33 C38 1.410(5) . ?
C33 P2 1.838(4) . ?
C34 C35 1.382(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(5) . ?
C37 H37 0.9500 . ?
C38 P3 1.832(4) . ?
C39 C40 1.381(6) . ?
C39 C44 1.381(6) . ?
C39 P3 1.836(4) . ?
C40 C41 1.396(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.355(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.382(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.397(5) . ?
C45 C50 1.400(5) . ?
C45 P3 1.829(3) . ?
C46 C47 1.400(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.376(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.395(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.198(5) . ?
C51 Cu2 1.930(3) . ?
C52 C53 1.431(5) . ?
C52 C153 1.516(6) . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C153 C154 1.3900 . ?
C153 C158 1.3900 . ?
C154 C155 1.3900 . ?
C154 H154 0.9500 . ?
C155 C156 1.3900 . ?
C155 H155 0.9500 . ?
C156 C157 1.3900 . ?
C156 H156 0.9500 . ?
C157 C158 1.3900 . ?
C157 H157 0.9500 . ?
C158 H158 0.9500 . ?
C59 C64 1.391(5) . ?
C59 C60 1.398(5) . ?
C59 P4 1.833(4) . ?
C60 C61 1.387(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.383(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.363(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.392(6) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.392(5) . ?
C65 C66 1.396(5) . ?
C65 P4 1.832(3) . ?
C66 C67 1.386(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.371(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.380(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.396(6) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.393(5) . ?
C71 C76 1.414(5) . ?
C71 P4 1.847(4) . ?
C72 C73 1.381(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.386(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.391(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.390(5) . ?
C75 H75 0.9500 . ?
C76 P5 1.835(3) . ?
C77 C82 1.394(5) . ?
C77 C78 1.396(5) . ?
C77 P5 1.824(3) . ?
C78 C79 1.389(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.377(6) . ?
C79 H79 0.9500 . ?
C80 C81 1.376(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.394(5) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C88 1.406(5) . ?
C83 C84 1.407(5) . ?
C83 P5 1.836(3) . ?
C84 C85 1.385(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.373(6) . ?
C85 H85 0.9500 . ?
C86 C87 1.388(5) . ?
C86 H86 0.9500 . ?
C87 C88 1.400(5) . ?
C87 H87 0.9500 . ?
C88 P6 1.843(3) . ?
C89 C94 1.389(5) . ?
C89 C90 1.397(5) . ?
C89 P6 1.834(3) . ?
C90 C91 1.390(5) . ?
C90 H90 0.9500 . ?
C91 C92 1.386(6) . ?
C91 H91 0.9500 . ?
C92 C93 1.382(6) . ?
C92 H92 0.9500 . ?
C93 C94 1.381(5) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C96 1.375(6) . ?
C95 C100 1.382(6) . ?
C95 P6 1.828(3) . ?
C96 C97 1.385(6) . ?
C96 H96 0.9500 . ?
C97 C98 1.358(7) . ?
C97 H97 0.9500 . ?
C98 C99 1.349(7) . ?
C98 H98 0.9500 . ?
C99 C100 1.398(6) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 O1 1.449(9) . ?
C101 C102 1.576(10) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.496(10) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.580(9) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 O1 1.365(8) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 O2 1.382(10) . ?
C105 C106 1.488(13) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 C107 1.452(13) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.482(13) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 O2 1.359(10) . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 O3 1.390(11) . ?
C109 C110 1.493(13) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 C111 1.511(13) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.461(13) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 O3 1.360(11) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
P1 Cu1 2.2798(9) . ?
P2 Cu1 2.3003(9) . ?
P3 Cu1 2.2988(10) . ?
P4 Cu2 2.2840(9) . ?
P5 Cu2 2.2622(9) . ?
P6 Cu2 2.2899(9) . ?

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
C2 C1 Cu1 171.7(3) . . ?
C1 C2 C3 179.5(5) . . ?
C8 C3 C4 116.2(4) . . ?
C8 C3 C2 122.0(4) . . ?
C4 C3 C2 121.8(4) . . ?
C5 C4 C3 122.2(5) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 118.8(5) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C6 C7 C8 121.2(5) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C3 C8 C7 121.0(5) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C14 119.4(3) . . ?
C10 C9 P1 117.6(3) . . ?
C14 C9 P1 122.9(3) . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 120.3(4) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C20 C15 C16 118.4(3) . . ?
C20 C15 P1 123.2(3) . . ?
C16 C15 P1 118.2(3) . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.3(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 120.2(4) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C26 119.3(3) . . ?
C22 C21 P1 122.6(3) . . ?
C26 C21 P1 118.1(2) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 119.3(3) . . ?
C25 C26 P2 124.0(3) . . ?
C21 C26 P2 116.7(2) . . ?
C32 C27 C28 118.9(3) . . ?
C32 C27 P2 121.0(3) . . ?
C28 C27 P2 119.6(3) . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 119.5(4) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.3(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 120.2(4) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C38 119.6(3) . . ?
C34 C33 P2 121.6(3) . . ?
C38 C33 P2 118.8(3) . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 119.6(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 120.3(3) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 119.2(3) . . ?
C37 C38 P3 125.5(3) . . ?
C33 C38 P3 115.3(3) . . ?
C40 C39 C44 118.9(4) . . ?
C40 C39 P3 119.1(3) . . ?
C44 C39 P3 121.9(3) . . ?
C39 C40 C41 120.7(4) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 119.9(4) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 120.6(4) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C44 119.6(4) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C39 C44 C43 120.2(4) . . ?
C39 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C50 118.5(3) . . ?
C46 C45 P3 122.2(3) . . ?
C50 C45 P3 118.7(3) . . ?
C45 C46 C47 120.4(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 120.1(4) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 120.4(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C45 120.5(3) . . ?
C49 C50 H50 119.8 . . ?
C45 C50 H50 119.8 . . ?
C52 C51 Cu2 177.2(3) . . ?
C51 C52 C53 175.7(4) . . ?
C51 C52 C153 171.8(5) . . ?
C54 C53 C58 120.0 . . ?
C54 C53 C52 119.7(4) . . ?
C58 C53 C52 120.3(4) . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58 120.0 . . ?
C53 C58 H58 120.0 . . ?
C154 C153 C158 120.0 . . ?
C154 C153 C52 121.7(4) . . ?
C158 C153 C52 118.3(4) . . ?
C153 C154 C155 120.0 . . ?
C153 C154 H154 120.0 . . ?
C155 C154 H154 120.0 . . ?
C154 C155 C156 120.0 . . ?
C154 C155 H155 120.0 . . ?
C156 C155 H155 120.0 . . ?
C157 C156 C155 120.0 . . ?
C157 C156 H156 120.0 . . ?
C155 C156 H156 120.0 . . ?
C158 C157 C156 120.0 . . ?
C158 C157 H157 120.0 . . ?
C156 C157 H157 120.0 . . ?
C157 C158 C153 120.0 . . ?
C157 C158 H158 120.0 . . ?
C153 C158 H158 120.0 . . ?
C64 C59 C60 118.6(3) . . ?
C64 C59 P4 123.7(3) . . ?
C60 C59 P4 117.6(3) . . ?
C61 C60 C59 119.9(4) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C62 C61 C60 120.7(4) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C63 C62 C61 119.8(4) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C62 C63 C64 120.5(4) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C59 C64 C63 120.5(4) . . ?
C59 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C70 C65 C66 118.7(3) . . ?
C70 C65 P4 122.3(3) . . ?
C66 C65 P4 118.8(3) . . ?
C67 C66 C65 120.5(4) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C68 C67 C66 120.7(4) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C67 C68 C69 119.5(4) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C68 C69 C70 120.7(4) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C65 C70 C69 119.9(4) . . ?
C65 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C72 C71 C76 118.3(3) . . ?
C72 C71 P4 122.4(3) . . ?
C76 C71 P4 119.2(2) . . ?
C73 C72 C71 121.3(4) . . ?
C73 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
C72 C73 C74 120.2(3) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C73 C74 C75 119.7(4) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C76 C75 C74 120.5(4) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C75 C76 C71 120.0(3) . . ?
C75 C76 P5 122.5(3) . . ?
C71 C76 P5 117.5(3) . . ?
C82 C77 C78 118.6(3) . . ?
C82 C77 P5 125.8(3) . . ?
C78 C77 P5 115.4(3) . . ?
C79 C78 C77 120.7(4) . . ?
C79 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C80 C79 C78 120.0(4) . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C81 C80 C79 120.0(3) . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C81 C82 120.6(4) . . ?
C80 C81 H81 119.7 . . ?
C82 C81 H81 119.7 . . ?
C77 C82 C81 120.0(3) . . ?
C77 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C88 C83 C84 119.2(3) . . ?
C88 C83 P5 117.4(2) . . ?
C84 C83 P5 123.3(3) . . ?
C85 C84 C83 120.2(4) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C86 C85 C84 120.2(3) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C85 C86 C87 120.9(4) . . ?
C85 C86 H86 119.6 . . ?
C87 C86 H86 119.6 . . ?
C86 C87 C88 119.9(4) . . ?
C86 C87 H87 120.0 . . ?
C88 C87 H87 120.0 . . ?
C87 C88 C83 119.5(3) . . ?
C87 C88 P6 122.3(3) . . ?
C83 C88 P6 118.2(2) . . ?
C94 C89 C90 119.3(3) . . ?
C94 C89 P6 117.5(3) . . ?
C90 C89 P6 123.1(3) . . ?
C91 C90 C89 120.1(4) . . ?
C91 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C92 C91 C90 119.9(4) . . ?
C92 C91 H91 120.0 . . ?
C90 C91 H91 120.0 . . ?
C93 C92 C91 119.9(4) . . ?
C93 C92 H92 120.1 . . ?
C91 C92 H92 120.1 . . ?
C94 C93 C92 120.5(4) . . ?
C94 C93 H93 119.7 . . ?
C92 C93 H93 119.7 . . ?
C93 C94 C89 120.2(4) . . ?
C93 C94 H94 119.9 . . ?
C89 C94 H94 119.9 . . ?
C96 C95 C100 118.0(4) . . ?
C96 C95 P6 123.4(3) . . ?
C100 C95 P6 118.4(3) . . ?
C95 C96 C97 120.2(4) . . ?
C95 C96 H96 119.9 . . ?
C97 C96 H96 119.9 . . ?
C98 C97 C96 121.2(5) . . ?
C98 C97 H97 119.4 . . ?
C96 C97 H97 119.4 . . ?
C99 C98 C97 119.5(4) . . ?
C99 C98 H98 120.2 . . ?
C97 C98 H98 120.2 . . ?
C98 C99 C100 120.2(5) . . ?
C98 C99 H99 119.9 . . ?
C100 C99 H99 119.9 . . ?
C95 C100 C99 120.7(4) . . ?
C95 C100 H100 119.6 . . ?
C99 C100 H100 119.6 . . ?
O1 C101 C102 98.9(7) . . ?
O1 C101 H10A 112.0 . . ?
C102 C101 H10A 112.0 . . ?
O1 C101 H10B 112.0 . . ?
C102 C101 H10B 112.0 . . ?
H10A C101 H10B 109.7 . . ?
C103 C102 C101 105.1(8) . . ?
C103 C102 H10C 110.7 . . ?
C101 C102 H10C 110.7 . . ?
C103 C102 H10D 110.7 . . ?
C101 C102 H10D 110.7 . . ?
H10C C102 H10D 108.8 . . ?
C102 C103 C104 95.4(7) . . ?
C102 C103 H10E 112.7 . . ?
C104 C103 H10E 112.7 . . ?
C102 C103 H10F 112.7 . . ?
C104 C103 H10F 112.7 . . ?
H10E C103 H10F 110.2 . . ?
O1 C104 C103 105.4(7) . . ?
O1 C104 H10G 110.7 . . ?
C103 C104 H10G 110.7 . . ?
O1 C104 H10H 110.7 . . ?
C103 C104 H10H 110.7 . . ?
H10G C104 H10H 108.8 . . ?
O2 C105 C106 107.0(10) . . ?
O2 C105 H10I 110.3 . . ?
C106 C105 H10I 110.3 . . ?
O2 C105 H10J 110.3 . . ?
C106 C105 H10J 110.3 . . ?
H10I C105 H10J 108.6 . . ?
C107 C106 C105 101.6(10) . . ?
C107 C106 H10K 111.5 . . ?
C105 C106 H10K 111.5 . . ?
C107 C106 H10L 111.5 . . ?
C105 C106 H10L 111.5 . . ?
H10K C106 H10L 109.3 . . ?
C106 C107 C108 105.2(10) . . ?
C106 C107 H10M 110.7 . . ?
C108 C107 H10M 110.7 . . ?
C106 C107 H10N 110.7 . . ?
C108 C107 H10N 110.7 . . ?
H10M C107 H10N 108.8 . . ?
O2 C108 C107 108.0(9) . . ?
O2 C108 H10O 110.1 . . ?
C107 C108 H10O 110.1 . . ?
O2 C108 H10P 110.1 . . ?
C107 C108 H10P 110.1 . . ?
H10O C108 H10P 108.4 . . ?
O3 C109 C110 100.9(9) . . ?
O3 C109 H10Q 111.6 . . ?
C110 C109 H10Q 111.6 . . ?
O3 C109 H10R 111.6 . . ?
C110 C109 H10R 111.6 . . ?
H10Q C109 H10R 109.4 . . ?
C109 C110 C111 107.4(9) . . ?
C109 C110 H11A 110.2 . . ?
C111 C110 H11A 110.2 . . ?
C109 C110 H11B 110.2 . . ?
C111 C110 H11B 110.2 . . ?
H11A C110 H11B 108.5 . . ?
C112 C111 C110 100.8(10) . . ?
C112 C111 H11C 111.6 . . ?
C110 C111 H11C 111.6 . . ?
C112 C111 H11D 111.6 . . ?
C110 C111 H11D 111.6 . . ?
H11C C111 H11D 109.4 . . ?
O3 C112 C111 108.5(10) . . ?
O3 C112 H11E 110.0 . . ?
C111 C112 H11E 110.0 . . ?
O3 C112 H11F 110.0 . . ?
C111 C112 H11F 110.0 . . ?
H11E C112 H11F 108.4 . . ?
C15 P1 C9 104.65(16) . . ?
C15 P1 C21 104.40(15) . . ?
C9 P1 C21 100.81(15) . . ?
C15 P1 Cu1 117.44(11) . . ?
C9 P1 Cu1 121.24(12) . . ?
C21 P1 Cu1 105.84(11) . . ?
C26 P2 C27 106.23(15) . . ?
C26 P2 C33 102.32(15) . . ?
C27 P2 C33 103.91(16) . . ?
C26 P2 Cu1 106.41(11) . . ?
C27 P2 Cu1 131.69(11) . . ?
C33 P2 Cu1 102.77(11) . . ?
C45 P3 C38 106.90(16) . . ?
C45 P3 C39 102.56(16) . . ?
C38 P3 C39 100.27(16) . . ?
C45 P3 Cu1 130.14(11) . . ?
C38 P3 Cu1 104.10(11) . . ?
C39 P3 Cu1 109.18(12) . . ?
C65 P4 C59 102.16(16) . . ?
C65 P4 C71 103.35(16) . . ?
C59 P4 C71 102.14(16) . . ?
C65 P4 Cu2 120.38(11) . . ?
C59 P4 Cu2 121.05(12) . . ?
C71 P4 Cu2 105.05(11) . . ?
C77 P5 C76 103.31(15) . . ?
C77 P5 C83 106.01(16) . . ?
C76 P5 C83 104.31(15) . . ?
C77 P5 Cu2 127.68(11) . . ?
C76 P5 Cu2 106.66(12) . . ?
C83 P5 Cu2 106.74(11) . . ?
C95 P6 C89 102.46(16) . . ?
C95 P6 C88 102.95(16) . . ?
C89 P6 C88 103.97(15) . . ?
C95 P6 Cu2 127.33(12) . . ?
C89 P6 Cu2 112.27(11) . . ?
C88 P6 Cu2 105.42(11) . . ?
C1 Cu1 P1 113.21(10) . . ?
C1 Cu1 P3 121.94(11) . . ?
P1 Cu1 P3 114.07(3) . . ?
C1 Cu1 P2 131.53(11) . . ?
P1 Cu1 P2 85.18(3) . . ?
P3 Cu1 P2 84.01(3) . . ?
C51 Cu2 P5 124.17(11) . . ?
C51 Cu2 P4 118.86(10) . . ?
P5 Cu2 P4 88.21(3) . . ?
C51 Cu2 P6 116.82(11) . . ?
P5 Cu2 P6 86.62(3) . . ?
P4 Cu2 P6 115.20(3) . . ?
C104 O1 C101 114.0(6) . . ?
C108 O2 C105 103.6(9) . . ?
C112 O3 C109 115.3(9) . . ?

_refine_diff_density_max         1.645
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.093

_shelxl_version_number           2014/6



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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1401070'
_audit_update_record             
;
2015-05-14 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C107 H82 Cu2 N2 O4 P6'
_chemical_formula_weight         1772.64

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   23.3830(10)
_cell_length_b                   16.5769(6)
_cell_length_c                   24.6246(9)
_cell_angle_alpha                90
_cell_angle_beta                 113.316(2)
_cell_angle_gamma                90
_cell_volume                     8765.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      30.95

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             3672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    0.651
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'


_exptl_special_details           
;
 ?
;


_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            93886
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.523
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23300
_reflns_number_gt                17050
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'


_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)+(0.0384P)²+11.0348P] 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         23300
_refine_ls_number_parameters     1091
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
C1 C 0.89024(11) 0.79512(14) 0.86407(10) 0.0204(5) Uani 1 1 d . . . . .
C2 C 0.92306(11) 0.73591(14) 0.88053(10) 0.0214(5) Uani 1 1 d . . . . .
C3 C 0.95676(11) 0.66165(14) 0.89931(11) 0.0217(5) Uani 1 1 d . . . . .
C4 C 0.93704(12) 0.59113(16) 0.86532(12) 0.0289(5) Uani 1 1 d . . . . .
H148 H 0.9019 0.5933 0.8287 0.035 Uiso 1 1 calc R U . . .
C5 C 0.96768(12) 0.51880(16) 0.88398(12) 0.0296(6) Uani 1 1 d . . . . .
H149 H 0.9537 0.4715 0.8607 0.036 Uiso 1 1 calc R U . . .
C6 C 1.01902(11) 0.51631(15) 0.93697(11) 0.0248(5) Uani 1 1 d . . . . .
C7 C 1.04025(11) 0.58442(15) 0.97201(11) 0.0260(5) Uani 1 1 d . . . . .
H151 H 1.0757 0.5816 1.0084 0.031 Uiso 1 1 calc R U . . .
C8 C 1.00906(11) 0.65616(14) 0.95311(11) 0.0240(5) Uani 1 1 d . . . . .
H152 H 1.0232 0.7030 0.9769 0.029 Uiso 1 1 calc R U . . .
C9 C 0.89850(11) 1.07204(14) 0.90876(11) 0.0241(5) Uani 1 1 d . . . . .
C10 C 0.92730(13) 1.06128(17) 0.96977(12) 0.0332(6) Uani 1 1 d . . . . .
H115 H 0.9105 1.0238 0.9887 0.040 Uiso 1 1 calc R U . . .
C11 C 0.98062(13) 1.10507(18) 1.00338(13) 0.0384(7) Uani 1 1 d . . . . .
H116 H 0.9996 1.0979 1.0450 0.046 Uiso 1 1 calc R U . . .
C12 C 1.00566(13) 1.15862(18) 0.97610(13) 0.0375(7) Uani 1 1 d . . . . .
H117 H 1.0422 1.1880 0.9989 0.045 Uiso 1 1 calc R U . . .
C13 C 0.97785(13) 1.16980(19) 0.91565(14) 0.0392(7) Uani 1 1 d . . . . .
H118 H 0.9951 1.2071 0.8970 0.047 Uiso 1 1 calc R U . . .
C14 C 0.92465(12) 1.12654(18) 0.88207(12) 0.0329(6) Uani 1 1 d . . . . .
H119 H 0.9059 1.1342 0.8405 0.040 Uiso 1 1 calc R U . . .
C15 C 0.78192(11) 1.01472(15) 0.90696(10) 0.0224(5) Uani 1 1 d . . . . .
C16 C 0.78200(12) 1.08141(16) 0.94211(11) 0.0283(5) Uani 1 1 d . . . . .
H112 H 0.8073 1.1269 0.9435 0.034 Uiso 1 1 calc R U . . .
C17 C 0.74552(13) 1.08143(17) 0.97476(11) 0.0329(6) Uani 1 1 d . . . . .
H111 H 0.7462 1.1267 0.9987 0.039 Uiso 1 1 calc R U . . .
C18 C 0.70797(12) 1.01593(17) 0.97286(11) 0.0310(6) Uani 1 1 d . . . . .
H110 H 0.6829 1.0164 0.9953 0.037 Uiso 1 1 calc R U . . .
C19 C 0.70706(12) 0.94964(16) 0.93812(11) 0.0265(5) Uani 1 1 d . . . . .
H109 H 0.6813 0.9047 0.9367 0.032 Uiso 1 1 calc R U . . .
C20 C 0.74412(11) 0.94873(14) 0.90504(10) 0.0213(5) Uani 1 1 d . . . . .
C21 C 0.78994(10) 1.06679(13) 0.79766(10) 0.0188(4) Uani 1 1 d . . . . .
C22 C 0.76984(11) 1.14584(14) 0.79900(11) 0.0235(5) Uani 1 1 d . . . . .
H250 H 0.7798 1.1723 0.8358 0.028 Uiso 1 1 calc R U . . .
C23 C 0.73533(11) 1.18593(14) 0.74668(11) 0.0253(5) Uani 1 1 d . . . . .
H249 H 0.7219 1.2397 0.7480 0.030 Uiso 1 1 calc R U . . .
C24 C 0.72028(11) 1.14830(14) 0.69263(11) 0.0232(5) Uani 1 1 d . . . . .
H248 H 0.6964 1.1760 0.6571 0.028 Uiso 1 1 calc R U . . .
C25 C 0.74026(11) 1.06978(14) 0.69057(11) 0.0223(5) Uani 1 1 d . . . . .
H247 H 0.7299 1.0438 0.6535 0.027 Uiso 1 1 calc R U . . .
C26 C 0.77544(10) 1.02894(13) 0.74267(10) 0.0188(4) Uani 1 1 d . . . . .
C27 C 0.74748(12) 0.77657(15) 0.90554(11) 0.0239(5) Uani 1 1 d . . . . .
C28 C 0.80559(13) 0.76550(16) 0.95144(11) 0.0299(6) Uani 1 1 d . . . . .
H154 H 0.8383 0.8027 0.9568 0.036 Uiso 1 1 calc R U . . .
C29 C 0.81573(16) 0.70022(18) 0.98927(12) 0.0402(7) Uani 1 1 d . . . . .
H155 H 0.8551 0.6935 1.0210 0.048 Uiso 1 1 calc R U . . .
C30 C 0.76940(18) 0.64539(19) 0.98117(14) 0.0479(8) Uani 1 1 d . . . . .
H156 H 0.7769 0.6007 1.0072 0.057 Uiso 1 1 calc R U . . .
C31 C 0.71161(17) 0.65440(19) 0.93537(15) 0.0458(8) Uani 1 1 d . . . . .
H157 H 0.6797 0.6158 0.9298 0.055 Uiso 1 1 calc R U . . .
C32 C 0.70045(14) 0.72029(17) 0.89756(13) 0.0342(6) Uani 1 1 d . . . . .
H158 H 0.6607 0.7270 0.8662 0.041 Uiso 1 1 calc R U . . .
C33 C 0.66063(11) 0.86303(15) 0.80414(10) 0.0226(5) Uani 1 1 d . . . . .
C34 C 0.62158(12) 0.92914(16) 0.79718(11) 0.0274(5) Uani 1 1 d . . . . .
H163 H 0.6370 0.9758 0.8209 0.033 Uiso 1 1 calc R U . . .
C35 C 0.56041(13) 0.92771(17) 0.75610(12) 0.0339(6) Uani 1 1 d . . . . .
H164 H 0.5344 0.9735 0.7515 0.041 Uiso 1 1 calc R U . . .
C36 C 0.53733(13) 0.85997(18) 0.72198(12) 0.0346(6) Uani 1 1 d . . . . .
H165 H 0.4951 0.8585 0.6946 0.042 Uiso 1 1 calc R U . . .
C37 C 0.57536(12) 0.79440(18) 0.72756(12) 0.0329(6) Uani 1 1 d . . . . .
H162 H 0.5594 0.7480 0.7037 0.039 Uiso 1 1 calc R U . . .
C38 C 0.63702(12) 0.79573(16) 0.76795(11) 0.0281(5) Uani 1 1 d . . . . .
H161 H 0.6632 0.7507 0.7710 0.034 Uiso 1 1 calc R U . . .
C39 C 0.87400(11) 0.94326(14) 0.72538(10) 0.0212(5) Uani 1 1 d . . . . .
C40 C 0.88004(12) 1.00813(16) 0.69248(12) 0.0296(6) Uani 1 1 d . . . . .
H129 H 0.8496 1.0497 0.6811 0.036 Uiso 1 1 calc R U . . .
C41 C 0.93036(13) 1.01264(18) 0.67599(12) 0.0339(6) Uani 1 1 d . . . . .
H130 H 0.9343 1.0573 0.6536 0.041 Uiso 1 1 calc R U . . .
C42 C 0.97468(12) 0.95193(18) 0.69225(12) 0.0317(6) Uani 1 1 d . . . . .
H131 H 1.0087 0.9545 0.6804 0.038 Uiso 1 1 calc R U . . .
C43 C 0.96959(12) 0.88755(19) 0.72572(12) 0.0336(6) Uani 1 1 d . . . . .
H132 H 1.0000 0.8460 0.7369 0.040 Uiso 1 1 calc R U . . .
C44 C 0.91980(11) 0.88377(16) 0.74300(11) 0.0272(5) Uani 1 1 d . . . . .
H127 H 0.9170 0.8403 0.7670 0.033 Uiso 1 1 calc R U . . .
C45 C 0.75005(11) 0.88288(14) 0.67318(10) 0.0192(4) Uani 1 1 d . . . . .
C46 C 0.76877(11) 0.85059(15) 0.63057(11) 0.0253(5) Uani 1 1 d . . . . .
H126 H 0.8107 0.8564 0.6347 0.030 Uiso 1 1 calc R U . . .
C47 C 0.72615(13) 0.80988(16) 0.58190(11) 0.0308(6) Uani 1 1 d . . . . .
H125 H 0.7392 0.7880 0.5530 0.037 Uiso 1 1 calc R U . . .
C48 C 0.66493(12) 0.80116(16) 0.57535(11) 0.0299(6) Uani 1 1 d . . . . .
H124 H 0.6361 0.7727 0.5424 0.036 Uiso 1 1 calc R U . . .
C49 C 0.64571(12) 0.83415(16) 0.61722(11) 0.0283(5) Uani 1 1 d . . . . .
H123 H 0.6036 0.8289 0.6126 0.034 Uiso 1 1 calc R U . . .
C50 C 0.68785(11) 0.87466(15) 0.66563(10) 0.0233(5) Uani 1 1 d . . . . .
H122 H 0.6744 0.8971 0.6941 0.028 Uiso 1 1 calc R U . . .
C51 C 0.35306(11) 0.00425(15) 0.90504(11) 0.0234(5) Uani 1 1 d . . . . .
C52 C 0.37929(12) 0.06379(17) 0.93043(11) 0.0293(6) Uani 1 1 d . . . . .
C53 C 0.40159(13) 0.14084(16) 0.95728(11) 0.0293(6) Uani 1 1 d . . . . .
C54 C 0.35852(14) 0.19938(17) 0.95807(12) 0.0347(6) Uani 1 1 d . . . . .
H172 H 0.3153 0.1873 0.9403 0.042 Uiso 1 1 calc R U . . .
C55 C 0.37713(15) 0.27377(17) 0.98391(12) 0.0373(6) Uani 1 1 d . . . . .
H171 H 0.3474 0.3127 0.9841 0.045 Uiso 1 1 calc R U . . .
C56 C 0.43984(15) 0.29033(17) 1.00939(13) 0.0376(7) Uani 1 1 d . . . . .
C57 C 0.48429(15) 0.2356(2) 1.00930(14) 0.0454(8) Uani 1 1 d . . . . .
H173 H 0.5273 0.2489 1.0268 0.055 Uiso 1 1 calc R U . . .
C58 C 0.46502(14) 0.16078(19) 0.98319(13) 0.0390(7) Uani 1 1 d . . . . .
H169 H 0.4952 0.1226 0.9829 0.047 Uiso 1 1 calc R U . . .
C59 C 0.33086(11) -0.27337(15) 0.94063(10) 0.0222(5) Uani 1 1 d . . . . .
C60 C 0.35787(12) -0.23638(17) 0.99629(11) 0.0307(6) Uani 1 1 d . . . . .
H221 H 0.3529 -0.1800 0.9999 0.037 Uiso 1 1 calc R U . . .
C61 C 0.39180(14) -0.28172(19) 1.04603(12) 0.0402(7) Uani 1 1 d . . . . .
H222 H 0.4091 -0.2566 1.0837 0.048 Uiso 1 1 calc R U . . .
C62 C 0.40054(15) -0.36333(19) 1.04083(13) 0.0418(7) Uani 1 1 d . . . . .
H223 H 0.4237 -0.3943 1.0750 0.050 Uiso 1 1 calc R U . . .
C63 C 0.37582(15) -0.39968(18) 0.98641(13) 0.0421(7) Uani 1 1 d . . . . .
H225 H 0.3825 -0.4557 0.9830 0.050 Uiso 1 1 calc R U . . .
C64 C 0.34109(14) -0.35525(16) 0.93618(12) 0.0340(6) Uani 1 1 d . . . . .
H224 H 0.3243 -0.3810 0.8987 0.041 Uiso 1 1 calc R U . . .
C65 C 0.20759(11) -0.20870(14) 0.88385(10) 0.0198(4) Uani 1 1 d . . . . .
C66 C 0.16752(11) -0.14338(14) 0.85843(10) 0.0198(4) Uani 1 1 d . . . . .
C67 C 0.10887(11) -0.14136(16) 0.86088(11) 0.0263(5) Uani 1 1 d . . . . .
H187 H 0.0819 -0.0970 0.8443 0.032 Uiso 1 1 calc R U . . .
C68 C 0.08964(13) -0.20417(18) 0.88753(12) 0.0330(6) Uani 1 1 d . . . . .
H188 H 0.0495 -0.2028 0.8888 0.040 Uiso 1 1 calc R U . . .
C69 C 0.12926(13) -0.26842(17) 0.91216(12) 0.0318(6) Uani 1 1 d . . . . .
H189 H 0.1160 -0.3115 0.9299 0.038 Uiso 1 1 calc R U . . .
C70 C 0.18798(12) -0.27047(15) 0.91115(11) 0.0258(5) Uani 1 1 d . . . . .
H190 H 0.2152 -0.3142 0.9291 0.031 Uiso 1 1 calc R U . . .
C71 C 0.26794(11) -0.26722(14) 0.81162(10) 0.0201(5) Uani 1 1 d . . . . .
C72 C 0.23418(11) -0.33946(14) 0.79983(11) 0.0239(5) Uani 1 1 d . . . . .
H231 H 0.2207 -0.3611 0.8285 0.029 Uiso 1 1 calc R U . . .
C73 C 0.22021(12) -0.37970(15) 0.74669(11) 0.0281(5) Uani 1 1 d . . . . .
H230 H 0.1976 -0.4289 0.7392 0.034 Uiso 1 1 calc R U . . .
C74 C 0.23938(13) -0.34790(15) 0.70461(11) 0.0283(5) Uani 1 1 d . . . . .
H229 H 0.2292 -0.3751 0.6680 0.034 Uiso 1 1 calc R U . . .
C75 C 0.27324(12) -0.27683(15) 0.71548(11) 0.0257(5) Uani 1 1 d . . . . .
H228 H 0.2868 -0.2562 0.6866 0.031 Uiso 1 1 calc R U . . .
C76 C 0.28757(11) -0.23517(14) 0.76862(10) 0.0212(5) Uani 1 1 d . . . . .
C77 C 0.16225(11) 0.02819(15) 0.84185(10) 0.0225(5) Uani 1 1 d . . . . .
C78 C 0.10211(12) 0.05643(17) 0.80995(12) 0.0309(6) Uani 1 1 d . . . . .
H207 H 0.0753 0.0280 0.7759 0.037 Uiso 1 1 calc R U . . .
C79 C 0.08113(14) 0.12609(19) 0.82778(14) 0.0401(7) Uani 1 1 d . . . . .
H208 H 0.0402 0.1452 0.8056 0.048 Uiso 1 1 calc R U . . .
C80 C 0.11933(14) 0.16748(19) 0.87735(14) 0.0409(7) Uani 1 1 d . . . . .
H209 H 0.1048 0.2152 0.8892 0.049 Uiso 1 1 calc R U . . .
C81 C 0.17924(14) 0.13930(18) 0.91010(13) 0.0362(6) Uani 1 1 d . . . . .
H210 H 0.2054 0.1672 0.9447 0.043 Uiso 1 1 calc R U . . .
C82 C 0.20070(12) 0.07032(16) 0.89204(11) 0.0260(5) Uani 1 1 d . . . . .
H211 H 0.2419 0.0518 0.9141 0.031 Uiso 1 1 calc R U . . .
C83 C 0.14830(10) -0.07716(15) 0.74456(10) 0.0207(5) Uani 1 1 d . . . . .
C84 C 0.12592(12) -0.15286(16) 0.72094(11) 0.0264(5) Uani 1 1 d . . . . .
H245 H 0.1325 -0.1979 0.7465 0.032 Uiso 1 1 calc R U . . .
C85 C 0.09396(13) -0.16290(18) 0.66005(12) 0.0352(6) Uani 1 1 d . . . . .
H244 H 0.0791 -0.2147 0.6443 0.042 Uiso 1 1 calc R U . . .
C86 C 0.10661(12) -0.02207(18) 0.64529(11) 0.0317(6) Uani 1 1 d . . . . .
H242 H 0.0998 0.0228 0.6195 0.038 Uiso 1 1 calc R U . . .
C87 C 0.08400(13) -0.09706(19) 0.62261(12) 0.0365(7) Uani 1 1 d . . . . .
H243 H 0.0615 -0.1037 0.5812 0.044 Uiso 1 1 calc R U . . .
C88 C 0.13928(11) -0.01199(16) 0.70579(11) 0.0254(5) Uani 1 1 d . . . . .
H241 H 0.1556 0.0395 0.7210 0.030 Uiso 1 1 calc R U . . .
C89 C 0.31903(12) -0.09535(14) 0.71413(11) 0.0240(5) Uani 1 1 d . . . . .
C90 C 0.25946(13) -0.08884(16) 0.66937(11) 0.0287(5) Uani 1 1 d . . . . .
H204 H 0.2249 -0.1127 0.6744 0.034 Uiso 1 1 calc R U . . .
C91 C 0.25065(15) -0.04759(17) 0.61771(12) 0.0358(6) Uani 1 1 d . . . . .
H205 H 0.2101 -0.0437 0.5872 0.043 Uiso 1 1 calc R U . . .
C92 C 0.30057(17) -0.01201(17) 0.61030(13) 0.0408(7) Uani 1 1 d . . . . .
H203 H 0.2942 0.0162 0.5748 0.049 Uiso 1 1 calc R U . . .
C93 C 0.35916(16) -0.01735(19) 0.65401(13) 0.0426(7) Uani 1 1 d . . . . .
H202 H 0.3933 0.0074 0.6489 0.051 Uiso 1 1 calc R U . . .
C94 C 0.36857(14) -0.05924(17) 0.70604(13) 0.0350(6) Uani 1 1 d . . . . .
H201 H 0.4093 -0.0631 0.7362 0.042 Uiso 1 1 calc R U . . .
C95 C 0.41145(12) -0.16685(16) 0.81727(11) 0.0279(5) Uani 1 1 d . . . . .
C96 C 0.43392(14) -0.23839(19) 0.80432(14) 0.0396(7) Uani 1 1 d . . . . .
H185 H 0.4059 -0.2773 0.7794 0.047 Uiso 1 1 calc R U . . .
C97 C 0.49843(16) -0.2532(2) 0.82828(16) 0.0500(9) Uani 1 1 d . . . . .
H184 H 0.5141 -0.3025 0.8200 0.060 Uiso 1 1 calc R U . . .
C98 C 0.53883(15) -0.1962(2) 0.86372(15) 0.0501(9) Uani 1 1 d . . . . .
H182 H 0.5824 -0.2064 0.8795 0.060 Uiso 1 1 calc R U . . .
C99 C 0.51719(14) -0.1253(2) 0.87659(14) 0.0477(8) Uani 1 1 d . . . . .
H183 H 0.5455 -0.0860 0.9006 0.057 Uiso 1 1 calc R U . . .
C100 C 0.45339(13) -0.1109(2) 0.85435(13) 0.0380(7) Uani 1 1 d . . . . .
H181 H 0.4382 -0.0625 0.8645 0.046 Uiso 1 1 calc R U . . .
C101 C 0.44963(19) 0.1139(3) 0.8108(2) 0.0677(12) Uani 1 1 d . . . . .
H104 H 0.4111 0.1041 0.8140 0.081 Uiso 1 1 calc R U . . .
C102 C 0.45019(17) 0.1469(2) 0.7600(2) 0.0623(11) Uani 1 1 d . . . . .
H105 H 0.4120 0.1584 0.7277 0.075 Uiso 1 1 calc R U . . .
C103 C 0.50587(17) 0.1633(2) 0.75560(16) 0.0506(8) Uani 1 1 d . . . . .
H101 H 0.5060 0.1868 0.7204 0.061 Uiso 1 1 calc R U . . .
C104 C 0.56220(14) 0.14581(18) 0.80233(15) 0.0410(7) Uani 1 1 d . . . . .
C105 C 0.56037(18) 0.1106(2) 0.85230(15) 0.0498(8) Uani 1 1 d . . . . .
H102 H 0.5983 0.0967 0.8841 0.060 Uiso 1 1 calc R U . . .
C106 C 0.5048(2) 0.0951(2) 0.85718(19) 0.0638(11) Uani 1 1 d . . . . .
H103 H 0.5044 0.0716 0.8922 0.077 Uiso 1 1 calc R U . . .
C107 C 0.62279(18) 0.1637(2) 0.7981(2) 0.0697(12) Uani 1 1 d . . . . .
H10A H 0.6151 0.1886 0.7597 0.105 Uiso 1 1 calc R U . . .
H10B H 0.6469 0.2009 0.8299 0.105 Uiso 1 1 calc R U . . .
H10C H 0.6462 0.1135 0.8020 0.105 Uiso 1 1 calc R U . . .
N1 N 1.05172(11) 0.43985(14) 0.95775(11) 0.0334(5) Uani 1 1 d . . . . .
N2 N 0.45988(16) 0.36848(18) 1.03868(13) 0.0513(7) Uani 1 1 d . . . . .
O1 O 1.03203(10) 0.37917(12) 0.92723(9) 0.0428(5) Uani 1 1 d . . . . .
O2 O 1.09640(10) 0.43964(13) 1.00580(10) 0.0486(6) Uani 1 1 d . . . . .
O3 O 0.51525(17) 0.3817(2) 1.06176(19) 0.1126(15) Uani 1 1 d . . . . .
O4 O 0.42037(15) 0.41561(14) 1.04006(11) 0.0621(7) Uani 1 1 d . . . . .
P2 P 0.83210(3) 1.00870(4) 0.86541(3) 0.01911(12) Uani 1 1 d . . . . .
P1 P 0.74213(3) 0.86259(4) 0.85725(3) 0.02015(12) Uani 1 1 d . . . . .
P3 P 0.80544(3) 0.92695(3) 0.74227(3) 0.01723(11) Uani 1 1 d . . . . .
P5 P 0.28409(3) -0.20859(4) 0.87931(3) 0.01866(12) Uani 1 1 d . . . . .
P4 P 0.19498(3) -0.06273(4) 0.82324(3) 0.01844(12) Uani 1 1 d . . . . .
P6 P 0.32911(3) -0.13867(4) 0.78584(3) 0.01995(12) Uani 1 1 d . . . . .
Cu1 Cu 0.82819(2) 0.87861(2) 0.83471(2) 0.01818(6) Uani 1 1 d . . . . .
Cu2 Cu 0.30105(2) -0.08060(2) 0.85634(2) 0.01881(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.213(3) . ?
C1 Cu1 1.927(2) . ?
C2 C3 1.436(3) . ?
C3 C4 1.405(3) . ?
C3 C8 1.406(3) . ?
C4 C5 1.379(4) . ?
C4 H148 0.9500 . ?
C5 C6 1.381(4) . ?
C5 H149 0.9500 . ?
C6 C7 1.388(3) . ?
C6 N1 1.464(3) . ?
C7 C8 1.376(3) . ?
C7 H151 0.9500 . ?
C8 H152 0.9500 . ?
C9 C14 1.393(4) . ?
C9 C10 1.393(4) . ?
C9 P2 1.828(2) . ?
C10 C11 1.396(4) . ?
C10 H115 0.9500 . ?
C11 C12 1.376(4) . ?
C11 H116 0.9500 . ?
C12 C13 1.381(4) . ?
C12 H117 0.9500 . ?
C13 C14 1.390(4) . ?
C13 H118 0.9500 . ?
C14 H119 0.9500 . ?
C15 C20 1.395(3) . ?
C15 C16 1.403(3) . ?
C15 P2 1.840(2) . ?
C16 C17 1.385(4) . ?
C16 H112 0.9500 . ?
C17 C18 1.385(4) . ?
C17 H111 0.9500 . ?
C18 C19 1.388(4) . ?
C18 H110 0.9500 . ?
C19 C20 1.405(3) . ?
C19 H109 0.9500 . ?
C20 P1 1.839(2) . ?
C21 C22 1.397(3) . ?
C21 C26 1.407(3) . ?
C21 P2 1.839(2) . ?
C22 C23 1.389(3) . ?
C22 H250 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H249 0.9500 . ?
C24 C25 1.391(3) . ?
C24 H248 0.9500 . ?
C25 C26 1.395(3) . ?
C25 H247 0.9500 . ?
C26 P3 1.832(2) . ?
C27 C28 1.393(4) . ?
C27 C32 1.395(4) . ?
C27 P1 1.829(2) . ?
C28 C29 1.386(4) . ?
C28 H154 0.9500 . ?
C29 C30 1.367(5) . ?
C29 H155 0.9500 . ?
C30 C31 1.384(5) . ?
C30 H156 0.9500 . ?
C31 C32 1.391(4) . ?
C31 H157 0.9500 . ?
C32 H158 0.9500 . ?
C33 C34 1.393(3) . ?
C33 C38 1.398(4) . ?
C33 P1 1.836(2) . ?
C34 C35 1.387(4) . ?
C34 H163 0.9500 . ?
C35 C36 1.378(4) . ?
C35 H164 0.9500 . ?
C36 C37 1.376(4) . ?
C36 H165 0.9500 . ?
C37 C38 1.390(4) . ?
C37 H162 0.9500 . ?
C38 H161 0.9500 . ?
C39 C40 1.387(3) . ?
C39 C44 1.393(3) . ?
C39 P3 1.829(2) . ?
C40 C41 1.390(4) . ?
C40 H129 0.9500 . ?
C41 C42 1.385(4) . ?
C41 H130 0.9500 . ?
C42 C43 1.382(4) . ?
C42 H131 0.9500 . ?
C43 C44 1.390(4) . ?
C43 H132 0.9500 . ?
C44 H127 0.9500 . ?
C45 C46 1.394(3) . ?
C45 C50 1.398(3) . ?
C45 P3 1.833(2) . ?
C46 C47 1.393(3) . ?
C46 H126 0.9500 . ?
C47 C48 1.383(4) . ?
C47 H125 0.9500 . ?
C48 C49 1.389(4) . ?
C48 H124 0.9500 . ?
C49 C50 1.383(3) . ?
C49 H123 0.9500 . ?
C50 H122 0.9500 . ?
C51 C52 1.199(4) . ?
C51 Cu2 1.934(3) . ?
C52 C53 1.438(4) . ?
C53 C58 1.403(4) . ?
C53 C54 1.404(4) . ?
C54 C55 1.377(4) . ?
C54 H172 0.9500 . ?
C55 C56 1.375(4) . ?
C55 H171 0.9500 . ?
C56 C57 1.380(5) . ?
C56 N2 1.466(4) . ?
C57 C58 1.387(4) . ?
C57 H173 0.9500 . ?
C58 H169 0.9500 . ?
C59 C64 1.390(4) . ?
C59 C60 1.403(3) . ?
C59 P5 1.823(2) . ?
C60 C61 1.388(4) . ?
C60 H221 0.9500 . ?
C61 C62 1.382(4) . ?
C61 H222 0.9500 . ?
C62 C63 1.371(4) . ?
C62 H223 0.9500 . ?
C63 C64 1.392(4) . ?
C63 H225 0.9500 . ?
C64 H224 0.9500 . ?
C65 C70 1.398(3) . ?
C65 C66 1.406(3) . ?
C65 P5 1.836(2) . ?
C66 C67 1.397(3) . ?
C66 P4 1.841(2) . ?
C67 C68 1.397(4) . ?
C67 H187 0.9500 . ?
C68 C69 1.384(4) . ?
C68 H188 0.9500 . ?
C69 C70 1.383(4) . ?
C69 H189 0.9500 . ?
C70 H190 0.9500 . ?
C71 C72 1.400(3) . ?
C71 C76 1.414(3) . ?
C71 P5 1.835(2) . ?
C72 C73 1.388(3) . ?
C72 H231 0.9500 . ?
C73 C74 1.386(4) . ?
C73 H230 0.9500 . ?
C74 C75 1.385(4) . ?
C74 H229 0.9500 . ?
C75 C76 1.398(3) . ?
C75 H228 0.9500 . ?
C76 P6 1.832(2) . ?
C77 C78 1.392(3) . ?
C77 C82 1.394(3) . ?
C77 P4 1.829(2) . ?
C78 C79 1.392(4) . ?
C78 H207 0.9500 . ?
C79 C80 1.377(4) . ?
C79 H208 0.9500 . ?
C80 C81 1.392(4) . ?
C80 H209 0.9500 . ?
C81 C82 1.391(4) . ?
C81 H210 0.9500 . ?
C82 H211 0.9500 . ?
C83 C84 1.395(3) . ?
C83 C88 1.401(3) . ?
C83 P4 1.824(2) . ?
C84 C85 1.395(4) . ?
C84 H245 0.9500 . ?
C85 C87 1.388(4) . ?
C85 H244 0.9500 . ?
C86 C87 1.379(4) . ?
C86 C88 1.389(4) . ?
C86 H242 0.9500 . ?
C87 H243 0.9500 . ?
C88 H241 0.9500 . ?
C89 C94 1.386(4) . ?
C89 C90 1.397(4) . ?
C89 P6 1.833(2) . ?
C90 C91 1.386(4) . ?
C90 H204 0.9500 . ?
C91 C92 1.383(4) . ?
C91 H205 0.9500 . ?
C92 C93 1.370(5) . ?
C92 H203 0.9500 . ?
C93 C94 1.396(4) . ?
C93 H202 0.9500 . ?
C94 H201 0.9500 . ?
C95 C96 1.384(4) . ?
C95 C100 1.395(4) . ?
C95 P6 1.829(3) . ?
C96 C97 1.407(4) . ?
C96 H185 0.9500 . ?
C97 C98 1.376(5) . ?
C97 H184 0.9500 . ?
C98 C99 1.366(5) . ?
C98 H182 0.9500 . ?
C99 C100 1.391(4) . ?
C99 H183 0.9500 . ?
C100 H181 0.9500 . ?
C101 C102 1.371(6) . ?
C101 C106 1.378(6) . ?
C101 H104 0.9500 . ?
C102 C103 1.375(5) . ?
C102 H105 0.9500 . ?
C103 C104 1.394(5) . ?
C103 H101 0.9500 . ?
C104 C105 1.378(5) . ?
C104 C107 1.491(5) . ?
C105 C106 1.377(5) . ?
C105 H102 0.9500 . ?
C106 H103 0.9500 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
N1 O2 1.230(3) . ?
N1 O1 1.231(3) . ?
N2 O3 1.210(4) . ?
N2 O4 1.221(4) . ?
P2 Cu1 2.2751(6) . ?
P1 Cu1 2.3049(7) . ?
P3 Cu1 2.2690(6) . ?
P5 Cu2 2.2708(7) . ?
P4 Cu2 2.3029(6) . ?
P6 Cu2 2.2961(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
C2 C1 Cu1 171.8(2) . . ?
C1 C2 C3 174.6(2) . . ?
C4 C3 C8 117.7(2) . . ?
C4 C3 C2 120.8(2) . . ?
C8 C3 C2 121.4(2) . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H148 119.3 . . ?
C3 C4 H148 119.3 . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 H149 120.5 . . ?
C6 C5 H149 120.5 . . ?
C5 C6 C7 121.8(2) . . ?
C5 C6 N1 119.7(2) . . ?
C7 C6 N1 118.6(2) . . ?
C8 C7 C6 118.8(2) . . ?
C8 C7 H151 120.6 . . ?
C6 C7 H151 120.6 . . ?
C7 C8 C3 121.4(2) . . ?
C7 C8 H152 119.3 . . ?
C3 C8 H152 119.3 . . ?
C14 C9 C10 118.5(2) . . ?
C14 C9 P2 121.81(19) . . ?
C10 C9 P2 119.5(2) . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H115 119.7 . . ?
C11 C10 H115 119.7 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H116 120.0 . . ?
C10 C11 H116 120.0 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H117 119.9 . . ?
C13 C12 H117 119.9 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H118 120.0 . . ?
C14 C13 H118 120.0 . . ?
C13 C14 C9 120.7(3) . . ?
C13 C14 H119 119.6 . . ?
C9 C14 H119 119.6 . . ?
C20 C15 C16 119.0(2) . . ?
C20 C15 P2 118.26(18) . . ?
C16 C15 P2 122.7(2) . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H112 119.8 . . ?
C15 C16 H112 119.8 . . ?
C16 C17 C18 120.5(2) . . ?
C16 C17 H111 119.7 . . ?
C18 C17 H111 119.7 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H110 120.1 . . ?
C19 C18 H110 120.1 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H109 119.9 . . ?
C20 C19 H109 119.9 . . ?
C15 C20 C19 120.0(2) . . ?
C15 C20 P1 119.06(18) . . ?
C19 C20 P1 120.94(19) . . ?
C22 C21 C26 119.1(2) . . ?
C22 C21 P2 122.30(18) . . ?
C26 C21 P2 118.57(17) . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H250 119.9 . . ?
C21 C22 H250 119.9 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H249 119.7 . . ?
C22 C23 H249 119.7 . . ?
C23 C24 C25 119.7(2) . . ?
C23 C24 H248 120.1 . . ?
C25 C24 H248 120.1 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H247 119.8 . . ?
C26 C25 H247 119.8 . . ?
C25 C26 C21 119.9(2) . . ?
C25 C26 P3 122.06(18) . . ?
C21 C26 P3 118.03(17) . . ?
C28 C27 C32 119.2(2) . . ?
C28 C27 P1 115.1(2) . . ?
C32 C27 P1 125.6(2) . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H154 120.0 . . ?
C27 C28 H154 120.0 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H155 119.8 . . ?
C28 C29 H155 119.8 . . ?
C29 C30 C31 120.6(3) . . ?
C29 C30 H156 119.7 . . ?
C31 C30 H156 119.7 . . ?
C30 C31 C32 119.6(3) . . ?
C30 C31 H157 120.2 . . ?
C32 C31 H157 120.2 . . ?
C31 C32 C27 120.1(3) . . ?
C31 C32 H158 119.9 . . ?
C27 C32 H158 119.9 . . ?
C34 C33 C38 118.4(2) . . ?
C34 C33 P1 122.41(19) . . ?
C38 C33 P1 119.19(19) . . ?
C35 C34 C33 120.8(2) . . ?
C35 C34 H163 119.6 . . ?
C33 C34 H163 119.6 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H164 120.0 . . ?
C34 C35 H164 120.0 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H165 120.0 . . ?
C35 C36 H165 120.0 . . ?
C36 C37 C38 120.3(3) . . ?
C36 C37 H162 119.8 . . ?
C38 C37 H162 119.8 . . ?
C37 C38 C33 120.3(2) . . ?
C37 C38 H161 119.8 . . ?
C33 C38 H161 119.8 . . ?
C40 C39 C44 119.2(2) . . ?
C40 C39 P3 123.28(19) . . ?
C44 C39 P3 117.37(19) . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H129 119.8 . . ?
C41 C40 H129 119.8 . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H130 120.0 . . ?
C40 C41 H130 120.0 . . ?
C43 C42 C41 120.2(2) . . ?
C43 C42 H131 119.9 . . ?
C41 C42 H131 119.9 . . ?
C42 C43 C44 119.8(3) . . ?
C42 C43 H132 120.1 . . ?
C44 C43 H132 120.1 . . ?
C43 C44 C39 120.4(3) . . ?
C43 C44 H127 119.8 . . ?
C39 C44 H127 119.8 . . ?
C46 C45 C50 118.9(2) . . ?
C46 C45 P3 122.32(18) . . ?
C50 C45 P3 118.55(18) . . ?
C47 C46 C45 120.2(2) . . ?
C47 C46 H126 119.9 . . ?
C45 C46 H126 119.9 . . ?
C48 C47 C46 120.4(2) . . ?
C48 C47 H125 119.8 . . ?
C46 C47 H125 119.8 . . ?
C47 C48 C49 119.7(2) . . ?
C47 C48 H124 120.1 . . ?
C49 C48 H124 120.1 . . ?
C50 C49 C48 120.1(2) . . ?
C50 C49 H123 120.0 . . ?
C48 C49 H123 120.0 . . ?
C49 C50 C45 120.7(2) . . ?
C49 C50 H122 119.6 . . ?
C45 C50 H122 119.6 . . ?
C52 C51 Cu2 171.2(2) . . ?
C51 C52 C53 171.3(3) . . ?
C58 C53 C54 117.8(3) . . ?
C58 C53 C52 123.0(3) . . ?
C54 C53 C52 119.3(2) . . ?
C55 C54 C53 121.9(3) . . ?
C55 C54 H172 119.1 . . ?
C53 C54 H172 119.1 . . ?
C56 C55 C54 118.3(3) . . ?
C56 C55 H171 120.8 . . ?
C54 C55 H171 120.8 . . ?
C55 C56 C57 122.4(3) . . ?
C55 C56 N2 118.4(3) . . ?
C57 C56 N2 119.2(3) . . ?
C56 C57 C58 118.8(3) . . ?
C56 C57 H173 120.6 . . ?
C58 C57 H173 120.6 . . ?
C57 C58 C53 120.8(3) . . ?
C57 C58 H169 119.6 . . ?
C53 C58 H169 119.6 . . ?
C64 C59 C60 118.6(2) . . ?
C64 C59 P5 125.14(19) . . ?
C60 C59 P5 116.26(19) . . ?
C61 C60 C59 120.3(3) . . ?
C61 C60 H221 119.8 . . ?
C59 C60 H221 119.8 . . ?
C62 C61 C60 120.2(3) . . ?
C62 C61 H222 119.9 . . ?
C60 C61 H222 119.9 . . ?
C63 C62 C61 120.0(3) . . ?
C63 C62 H223 120.0 . . ?
C61 C62 H223 120.0 . . ?
C62 C63 C64 120.5(3) . . ?
C62 C63 H225 119.7 . . ?
C64 C63 H225 119.7 . . ?
C59 C64 C63 120.3(3) . . ?
C59 C64 H224 119.8 . . ?
C63 C64 H224 119.8 . . ?
C70 C65 C66 119.4(2) . . ?
C70 C65 P5 122.88(18) . . ?
C66 C65 P5 117.74(17) . . ?
C67 C66 C65 119.4(2) . . ?
C67 C66 P4 122.28(19) . . ?
C65 C66 P4 118.27(17) . . ?
C68 C67 C66 120.4(2) . . ?
C68 C67 H187 119.8 . . ?
C66 C67 H187 119.8 . . ?
C69 C68 C67 119.7(2) . . ?
C69 C68 H188 120.2 . . ?
C67 C68 H188 120.2 . . ?
C70 C69 C68 120.5(2) . . ?
C70 C69 H189 119.7 . . ?
C68 C69 H189 119.7 . . ?
C69 C70 C65 120.5(2) . . ?
C69 C70 H190 119.8 . . ?
C65 C70 H190 119.8 . . ?
C72 C71 C76 119.3(2) . . ?
C72 C71 P5 122.53(18) . . ?
C76 C71 P5 118.05(17) . . ?
C73 C72 C71 120.6(2) . . ?
C73 C72 H231 119.7 . . ?
C71 C72 H231 119.7 . . ?
C74 C73 C72 119.8(2) . . ?
C74 C73 H230 120.1 . . ?
C72 C73 H230 120.1 . . ?
C75 C74 C73 120.6(2) . . ?
C75 C74 H229 119.7 . . ?
C73 C74 H229 119.7 . . ?
C74 C75 C76 120.5(2) . . ?
C74 C75 H228 119.7 . . ?
C76 C75 H228 119.7 . . ?
C75 C76 C71 119.1(2) . . ?
C75 C76 P6 123.82(19) . . ?
C71 C76 P6 117.03(17) . . ?
C78 C77 C82 119.0(2) . . ?
C78 C77 P4 124.40(19) . . ?
C82 C77 P4 116.61(18) . . ?
C79 C78 C77 120.3(3) . . ?
C79 C78 H207 119.9 . . ?
C77 C78 H207 119.9 . . ?
C80 C79 C78 120.5(3) . . ?
C80 C79 H208 119.8 . . ?
C78 C79 H208 119.8 . . ?
C79 C80 C81 119.8(3) . . ?
C79 C80 H209 120.1 . . ?
C81 C80 H209 120.1 . . ?
C82 C81 C80 119.9(3) . . ?
C82 C81 H210 120.0 . . ?
C80 C81 H210 120.0 . . ?
C81 C82 C77 120.5(2) . . ?
C81 C82 H211 119.7 . . ?
C77 C82 H211 119.7 . . ?
C84 C83 C88 118.6(2) . . ?
C84 C83 P4 121.92(18) . . ?
C88 C83 P4 119.20(19) . . ?
C83 C84 C85 120.5(2) . . ?
C83 C84 H245 119.7 . . ?
C85 C84 H245 119.7 . . ?
C87 C85 C84 119.8(3) . . ?
C87 C85 H244 120.1 . . ?
C84 C85 H244 120.1 . . ?
C87 C86 C88 120.2(3) . . ?
C87 C86 H242 119.9 . . ?
C88 C86 H242 119.9 . . ?
C86 C87 C85 120.2(2) . . ?
C86 C87 H243 119.9 . . ?
C85 C87 H243 119.9 . . ?
C86 C88 C83 120.6(3) . . ?
C86 C88 H241 119.7 . . ?
C83 C88 H241 119.7 . . ?
C94 C89 C90 118.8(2) . . ?
C94 C89 P6 120.8(2) . . ?
C90 C89 P6 119.88(19) . . ?
C91 C90 C89 120.1(3) . . ?
C91 C90 H204 119.9 . . ?
C89 C90 H204 119.9 . . ?
C92 C91 C90 120.3(3) . . ?
C92 C91 H205 119.8 . . ?
C90 C91 H205 119.8 . . ?
C93 C92 C91 120.2(3) . . ?
C93 C92 H203 119.9 . . ?
C91 C92 H203 119.9 . . ?
C92 C93 C94 119.9(3) . . ?
C92 C93 H202 120.0 . . ?
C94 C93 H202 120.0 . . ?
C89 C94 C93 120.6(3) . . ?
C89 C94 H201 119.7 . . ?
C93 C94 H201 119.7 . . ?
C96 C95 C100 119.2(3) . . ?
C96 C95 P6 123.6(2) . . ?
C100 C95 P6 117.2(2) . . ?
C95 C96 C97 119.6(3) . . ?
C95 C96 H185 120.2 . . ?
C97 C96 H185 120.2 . . ?
C98 C97 C96 120.0(3) . . ?
C98 C97 H184 120.0 . . ?
C96 C97 H184 120.0 . . ?
C99 C98 C97 120.9(3) . . ?
C99 C98 H182 119.6 . . ?
C97 C98 H182 119.6 . . ?
C98 C99 C100 119.6(3) . . ?
C98 C99 H183 120.2 . . ?
C100 C99 H183 120.2 . . ?
C99 C100 C95 120.7(3) . . ?
C99 C100 H181 119.7 . . ?
C95 C100 H181 119.7 . . ?
C102 C101 C106 120.2(4) . . ?
C102 C101 H104 119.9 . . ?
C106 C101 H104 119.9 . . ?
C101 C102 C103 120.1(4) . . ?
C101 C102 H105 119.9 . . ?
C103 C102 H105 119.9 . . ?
C102 C103 C104 120.6(4) . . ?
C102 C103 H101 119.7 . . ?
C104 C103 H101 119.7 . . ?
C105 C104 C103 118.2(3) . . ?
C105 C104 C107 120.9(3) . . ?
C103 C104 C107 121.0(4) . . ?
C106 C105 C104 121.4(4) . . ?
C106 C105 H102 119.3 . . ?
C104 C105 H102 119.3 . . ?
C105 C106 C101 119.4(4) . . ?
C105 C106 H103 120.3 . . ?
C101 C106 H103 120.3 . . ?
C104 C107 H10A 109.5 . . ?
C104 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C104 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
O2 N1 O1 123.7(2) . . ?
O2 N1 C6 117.8(2) . . ?
O1 N1 C6 118.5(2) . . ?
O3 N2 O4 123.5(3) . . ?
O3 N2 C56 117.7(3) . . ?
O4 N2 C56 118.8(3) . . ?
C9 P2 C21 104.81(11) . . ?
C9 P2 C15 103.02(11) . . ?
C21 P2 C15 104.20(10) . . ?
C9 P2 Cu1 130.67(8) . . ?
C21 P2 Cu1 104.97(8) . . ?
C15 P2 Cu1 106.60(8) . . ?
C27 P1 C33 104.53(11) . . ?
C27 P1 C20 102.20(11) . . ?
C33 P1 C20 102.06(11) . . ?
C27 P1 Cu1 113.88(8) . . ?
C33 P1 Cu1 125.96(8) . . ?
C20 P1 Cu1 105.14(8) . . ?
C39 P3 C26 103.69(11) . . ?
C39 P3 C45 102.05(11) . . ?
C26 P3 C45 103.97(10) . . ?
C39 P3 Cu1 113.69(8) . . ?
C26 P3 Cu1 105.01(8) . . ?
C45 P3 Cu1 126.10(8) . . ?
C59 P5 C71 106.30(11) . . ?
C59 P5 C65 103.22(11) . . ?
C71 P5 C65 101.52(11) . . ?
C59 P5 Cu2 130.55(8) . . ?
C71 P5 Cu2 105.19(8) . . ?
C65 P5 Cu2 106.66(8) . . ?
C83 P4 C77 103.90(11) . . ?
C83 P4 C66 103.35(11) . . ?
C77 P4 C66 102.82(11) . . ?
C83 P4 Cu2 117.83(7) . . ?
C77 P4 Cu2 121.08(8) . . ?
C66 P4 Cu2 105.50(8) . . ?
C95 P6 C76 104.35(12) . . ?
C95 P6 C89 102.71(11) . . ?
C76 P6 C89 105.36(11) . . ?
C95 P6 Cu2 110.81(9) . . ?
C76 P6 Cu2 104.89(8) . . ?
C89 P6 Cu2 126.72(8) . . ?
C1 Cu1 P3 118.22(7) . . ?
C1 Cu1 P2 129.12(7) . . ?
P3 Cu1 P2 87.77(2) . . ?
C1 Cu1 P1 115.25(7) . . ?
P3 Cu1 P1 113.69(2) . . ?
P2 Cu1 P1 87.32(2) . . ?
C51 Cu2 P5 130.85(7) . . ?
C51 Cu2 P6 118.42(7) . . ?
P5 Cu2 P6 85.82(2) . . ?
C51 Cu2 P4 116.78(7) . . ?
P5 Cu2 P4 86.48(2) . . ?
P6 Cu2 P4 112.11(2) . . ?

_refine_diff_density_max         0.679
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.072

_shelxl_version_number           2014/6


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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1401071'
_audit_update_record             
;
2015-05-14 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C49 H37 Cu N P3), H2 O'
_chemical_formula_sum            'C98 H76 Cu2 N2 O P6'
_chemical_formula_weight         1610.50

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'
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'
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           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+3/4, -y+5/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+5/4, -y+3/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+5/4, -y+5/4, z+1/4'

_cell_length_a                   24.0017(17)
_cell_length_b                   40.189(3)
_cell_length_c                   17.0010(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16399(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9479
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      25.56

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             6672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    0.686
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            58655
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.977
_diffrn_reflns_theta_max         26.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             8563
_reflns_number_gt                6653
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_max     0.913
_reflns_Friedel_fraction_full    0.939

_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'


_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)+(0.0539P)²+22.9309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2684 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8563
_refine_ls_number_parameters     497
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
C1 C 1.2479(2) 0.54429(13) 1.9064(3) 0.0404(13) Uani 1 1 d . . . . .
C2 C 1.2452(3) 0.57369(14) 1.9177(4) 0.0526(16) Uani 1 1 d . . . . .
C3 C 1.2457(3) 0.60962(16) 1.9301(4) 0.065(2) Uani 1 1 d . . . . .
C4 C 1.2882(4) 0.62411(19) 1.9700(5) 0.083(3) Uani 1 1 d . . . . .
H4 H 1.3173 0.6107 1.9909 0.099 Uiso 1 1 calc R U . . .
C5 C 1.2896(5) 0.6589(2) 1.9809(6) 0.100(3) Uani 1 1 d . . . . .
H5 H 1.3191 0.6697 2.0080 0.120 Uiso 1 1 calc R U . . .
C6 C 1.2459(5) 0.6760(2) 1.9499(7) 0.098(3) Uani 1 1 d . . . . .
H6 H 1.2449 0.6995 1.9554 0.118 Uiso 1 1 calc R U . . .
C7 C 1.2042(4) 0.6606(2) 1.9119(6) 0.092(3) Uani 1 1 d . . . . .
H7 H 1.1742 0.6737 1.8923 0.110 Uiso 1 1 calc R U . . .
N1 N 1.2030(3) 0.62704(14) 1.9003(4) 0.086(2) Uani 1 1 d . . . . .
C8 C 1.1581(2) 0.47466(12) 1.7208(3) 0.0332(11) Uani 1 1 d . . . . .
C9 C 1.1109(2) 0.49402(13) 1.7113(3) 0.0400(13) Uani 1 1 d . . . . .
H9 H 1.0931 0.5035 1.7559 0.048 Uiso 1 1 calc R U . . .
C10 C 1.0895(2) 0.49954(15) 1.6357(4) 0.0502(15) Uani 1 1 d . . . . .
H10 H 1.0573 0.5131 1.6291 0.060 Uiso 1 1 calc R U . . .
C11 C 1.1146(3) 0.48550(15) 1.5711(4) 0.0517(16) Uani 1 1 d . . . . .
H11 H 1.0984 0.4884 1.5206 0.062 Uiso 1 1 calc R U . . .
C12 C 1.1629(3) 0.46729(15) 1.5785(4) 0.0489(15) Uani 1 1 d . . . . .
H12 H 1.1815 0.4587 1.5335 0.059 Uiso 1 1 calc R U . . .
C13 C 1.1840(3) 0.46180(14) 1.6547(3) 0.0417(13) Uani 1 1 d . . . . .
H13 H 1.2169 0.4489 1.6609 0.050 Uiso 1 1 calc R U . . .
C14 C 1.1939(2) 0.40078(13) 1.7718(3) 0.0413(13) Uani 1 1 d . . . . .
H14 H 1.1655 0.4054 1.7344 0.050 Uiso 1 1 calc R U . . .
C15 C 1.2124(2) 0.42577(12) 1.8222(3) 0.0341(11) Uani 1 1 d . . . . .
C16 C 1.25258(18) 0.41845(11) 1.8789(3) 0.0297(10) Uani 1 1 d . . . . .
C17 C 1.2756(2) 0.38658(12) 1.8828(3) 0.0364(12) Uani 1 1 d . . . . .
H17 H 1.3031 0.3816 1.9212 0.044 Uiso 1 1 calc R U . . .
C18 C 1.2581(2) 0.36214(13) 1.8304(4) 0.0443(14) Uani 1 1 d . . . . .
H18 H 1.2745 0.3407 1.8319 0.053 Uiso 1 1 calc R U . . .
C19 C 1.2168(3) 0.36908(13) 1.7762(3) 0.0464(14) Uani 1 1 d . . . . .
H19 H 1.2039 0.3521 1.7419 0.056 Uiso 1 1 calc R U . . .
C20 C 1.0824(3) 0.44678(15) 1.8665(4) 0.0602(17) Uani 1 1 d . . . . .
H20 H 1.0832 0.4333 1.8206 0.072 Uiso 1 1 calc R U . . .
C21 C 1.0369(3) 0.44534(18) 1.9149(5) 0.071(2) Uani 1 1 d . . . . .
H21 H 1.0062 0.4315 1.9017 0.086 Uiso 1 1 calc R U . . .
C22 C 1.0357(3) 0.46391(17) 1.9827(5) 0.065(2) Uani 1 1 d . . . . .
H22 H 1.0040 0.4633 2.0161 0.078 Uiso 1 1 calc R U . . .
C23 C 1.0807(3) 0.4832(2) 2.0017(4) 0.069(2) Uani 1 1 d . . . . .
H23 H 1.0808 0.4952 2.0498 0.083 Uiso 1 1 calc R U . . .
C24 C 1.1263(3) 0.48542(18) 1.9513(4) 0.0607(18) Uani 1 1 d . . . . .
H24 H 1.1568 0.4994 1.9643 0.073 Uiso 1 1 calc R U . . .
C25 C 1.1272(2) 0.46730(12) 1.8825(3) 0.0373(12) Uani 1 1 d . . . . .
C26 C 1.2483(2) 0.43641(12) 2.0438(3) 0.0298(11) Uani 1 1 d . . . . .
C27 C 1.2048(2) 0.41391(14) 2.0491(3) 0.0428(13) Uani 1 1 d . . . . .
H27 H 1.1892 0.4046 2.0027 0.051 Uiso 1 1 calc R U . . .
C28 C 1.1839(3) 0.40490(15) 2.1227(4) 0.0572(17) Uani 1 1 d . . . . .
H28 H 1.1538 0.3896 2.1259 0.069 Uiso 1 1 calc R U . . .
C29 C 1.2063(3) 0.41788(14) 2.1906(4) 0.0530(17) Uani 1 1 d . . . . .
H29 H 1.1923 0.4113 2.2404 0.064 Uiso 1 1 calc R U . . .
C30 C 1.2489(3) 0.44031(15) 2.1856(4) 0.0472(15) Uani 1 1 d . . . . .
H30 H 1.2646 0.4495 2.2321 0.057 Uiso 1 1 calc R U . . .
C31 C 1.2694(2) 0.44968(13) 2.1125(3) 0.0375(12) Uani 1 1 d . . . . .
H31 H 1.2985 0.4656 2.1097 0.045 Uiso 1 1 calc R U . . .
C32 C 1.34946(19) 0.44521(11) 1.9537(3) 0.0275(10) Uani 1 1 d . . . . .
C33 C 1.3760(2) 0.42516(12) 2.0087(3) 0.0323(11) Uani 1 1 d . . . . .
H33 H 1.3544 0.4124 2.0445 0.039 Uiso 1 1 calc R U . . .
C34 C 1.4339(2) 0.42364(13) 2.0120(3) 0.0395(13) Uani 1 1 d . . . . .
H34 H 1.4516 0.4097 2.0496 0.047 Uiso 1 1 calc R U . . .
C35 C 1.4654(2) 0.44232(14) 1.9605(3) 0.0393(12) Uani 1 1 d . . . . .
H35 H 1.5049 0.4419 1.9642 0.047 Uiso 1 1 calc R U . . .
C36 C 1.4400(2) 0.46166(13) 1.9034(3) 0.0359(12) Uani 1 1 d . . . . .
H36 H 1.4622 0.4737 1.8669 0.043 Uiso 1 1 calc R U . . .
C37 C 1.3820(2) 0.46344(12) 1.8993(3) 0.0317(11) Uani 1 1 d . . . . .
C38 C 1.3493(2) 0.46123(14) 1.7369(3) 0.0358(12) Uani 1 1 d . . . . .
C39 C 1.3690(3) 0.42895(15) 1.7381(3) 0.0474(14) Uani 1 1 d . . . . .
H39 H 1.3846 0.4203 1.7853 0.057 Uiso 1 1 calc R U . . .
C40 C 1.3666(3) 0.40900(17) 1.6721(4) 0.0615(18) Uani 1 1 d . . . . .
H40 H 1.3801 0.3868 1.6742 0.074 Uiso 1 1 calc R U . . .
C41 C 1.3444(3) 0.42152(17) 1.6024(4) 0.0538(16) Uani 1 1 d . . . . .
H41 H 1.3423 0.4078 1.5569 0.065 Uiso 1 1 calc R U . . .
C42 C 1.3258(3) 0.45325(17) 1.5998(3) 0.0501(16) Uani 1 1 d . . . . .
H42 H 1.3111 0.4619 1.5521 0.060 Uiso 1 1 calc R U . . .
C43 C 1.3278(3) 0.47337(15) 1.6665(3) 0.0442(14) Uani 1 1 d . . . . .
H43 H 1.3145 0.4956 1.6638 0.053 Uiso 1 1 calc R U . . .
C44 C 1.3922(2) 0.52252(14) 1.8039(3) 0.0443(14) Uani 1 1 d . . . . .
C45 C 1.3856(3) 0.55086(14) 1.8504(4) 0.0516(16) Uani 1 1 d . . . . .
H45 H 1.3571 0.5517 1.8890 0.062 Uiso 1 1 calc R U . . .
C46 C 1.4212(3) 0.57799(17) 1.8399(5) 0.071(2) Uani 1 1 d . . . . .
H46 H 1.4175 0.5972 1.8722 0.085 Uiso 1 1 calc R U . . .
C47 C 1.4614(3) 0.57688(19) 1.7828(5) 0.074(3) Uani 1 1 d . . . . .
H47 H 1.4857 0.5953 1.7760 0.089 Uiso 1 1 calc R U . . .
C48 C 1.4671(3) 0.5492(2) 1.7349(5) 0.074(2) Uani 1 1 d . . . . .
H48 H 1.4948 0.5491 1.6950 0.089 Uiso 1 1 calc R U . . .
C49 C 1.4325(3) 0.52166(18) 1.7445(4) 0.0548(17) Uani 1 1 d . . . . .
H49 H 1.4363 0.5027 1.7116 0.066 Uiso 1 1 calc R U . . .
P1 P 1.18823(5) 0.46939(3) 1.81874(8) 0.0320(3) Uani 1 1 d . . . . .
P2 P 1.27404(5) 0.45121(3) 1.94866(7) 0.0286(3) Uani 1 1 d . . . . .
P3 P 1.34473(6) 0.48785(3) 1.82399(8) 0.0333(3) Uani 1 1 d . . . . .
Cu1 Cu 1.25890(2) 0.49867(2) 1.87652(5) 0.03298(16) Uani 1 1 d . . . . .
O1 O 1.1148(3) 0.57654(19) 1.8834(5) 0.0473(18) Uani 0.5 1 d . . P . .
H1O1 H 1.1291 0.5947 1.8797 0.071 Uiso 0.5 1 d R U P . .
H2O1 H 1.1275 0.5585 1.8891 0.071 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.199(8) . ?
C1 Cu1 1.921(5) . ?
C2 C3 1.459(9) . ?
C3 N1 1.340(10) . ?
C3 C4 1.358(11) . ?
C4 C5 1.411(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.358(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.343(14) . ?
C6 H6 0.9500 . ?
C7 N1 1.364(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(7) . ?
C8 C13 1.385(7) . ?
C8 P1 1.827(5) . ?
C9 C10 1.402(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.409(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.389(8) . ?
C14 C15 1.393(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(7) . ?
C15 P1 1.847(5) . ?
C16 C17 1.396(6) . ?
C16 P2 1.845(5) . ?
C17 C18 1.391(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.369(9) . ?
C20 C25 1.382(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.367(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(8) . ?
C24 H24 0.9500 . ?
C25 P1 1.825(6) . ?
C26 C31 1.380(7) . ?
C26 C27 1.384(7) . ?
C26 P2 1.831(5) . ?
C27 C28 1.395(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.366(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(8) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.389(7) . ?
C32 C37 1.416(7) . ?
C32 P2 1.828(5) . ?
C33 C34 1.392(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(7) . ?
C36 H36 0.9500 . ?
C37 P3 1.844(5) . ?
C38 C39 1.381(8) . ?
C38 C43 1.392(7) . ?
C38 P3 1.830(5) . ?
C39 C40 1.381(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.394(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.352(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.393(8) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.396(9) . ?
C44 C49 1.398(9) . ?
C44 P3 1.832(5) . ?
C45 C46 1.396(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.370(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(12) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(9) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
P1 Cu1 2.2864(15) . ?
P2 Cu1 2.2965(14) . ?
P3 Cu1 2.2869(15) . ?
O1 H1O1 0.8075 . ?
O1 H2O1 0.7936 . ?

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
C2 C1 Cu1 172.1(5) . . ?
C1 C2 C3 176.4(7) . . ?
N1 C3 C4 122.7(7) . . ?
N1 C3 C2 117.2(8) . . ?
C4 C3 C2 120.2(7) . . ?
C3 C4 C5 120.5(9) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 115.6(10) . . ?
C6 C5 H5 122.2 . . ?
C4 C5 H5 122.2 . . ?
C7 C6 C5 122.0(9) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 N1 122.6(9) . . ?
C6 C7 H7 118.7 . . ?
N1 C7 H7 118.7 . . ?
C3 N1 C7 116.6(8) . . ?
C9 C8 C13 118.8(5) . . ?
C9 C8 P1 119.7(4) . . ?
C13 C8 P1 121.3(4) . . ?
C8 C9 C10 119.8(6) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.4(6) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.1(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 117.9(6) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
C8 C13 C12 121.8(6) . . ?
C8 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C19 C14 C15 120.1(5) . . ?
C19 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 119.6(5) . . ?
C14 C15 P1 124.4(4) . . ?
C16 C15 P1 116.0(4) . . ?
C15 C16 C17 119.9(5) . . ?
C15 C16 P2 119.1(3) . . ?
C17 C16 P2 120.9(4) . . ?
C18 C17 C16 119.9(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 120.3(5) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C21 C20 C25 121.8(7) . . ?
C21 C20 H20 119.1 . . ?
C25 C20 H20 119.1 . . ?
C20 C21 C22 119.9(7) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.4(7) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.8(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 120.0(7) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 118.1(6) . . ?
C24 C25 P1 119.5(5) . . ?
C20 C25 P1 122.4(4) . . ?
C31 C26 C27 118.3(5) . . ?
C31 C26 P2 119.9(4) . . ?
C27 C26 P2 121.6(4) . . ?
C26 C27 C28 120.0(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.8(5) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 119.4(5) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 119.9(6) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 121.6(5) . . ?
C26 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C33 C32 C37 119.2(4) . . ?
C33 C32 P2 124.2(4) . . ?
C37 C32 P2 116.6(3) . . ?
C32 C33 C34 120.6(5) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 120.0(5) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.5(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C37 120.2(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 119.4(4) . . ?
C36 C37 P3 123.1(4) . . ?
C32 C37 P3 117.4(4) . . ?
C39 C38 C43 118.0(5) . . ?
C39 C38 P3 123.9(4) . . ?
C43 C38 P3 118.0(4) . . ?
C40 C39 C38 121.2(5) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 119.9(6) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 119.6(6) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 120.7(5) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C38 C43 C42 120.6(5) . . ?
C38 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C49 120.5(5) . . ?
C45 C44 P3 116.4(5) . . ?
C49 C44 P3 123.1(5) . . ?
C44 C45 C46 119.7(7) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C47 C46 C45 119.7(8) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.8(6) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C49 120.7(8) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C48 C49 C44 118.5(7) . . ?
C48 C49 H49 120.8 . . ?
C44 C49 H49 120.8 . . ?
C25 P1 C8 103.2(2) . . ?
C25 P1 C15 101.0(2) . . ?
C8 P1 C15 105.2(2) . . ?
C25 P1 Cu1 111.38(19) . . ?
C8 P1 Cu1 128.70(17) . . ?
C15 P1 Cu1 104.01(17) . . ?
C32 P2 C26 104.5(2) . . ?
C32 P2 C16 102.3(2) . . ?
C26 P2 C16 104.0(2) . . ?
C32 P2 Cu1 106.93(15) . . ?
C26 P2 Cu1 133.49(16) . . ?
C16 P2 Cu1 101.86(17) . . ?
C38 P3 C44 104.8(3) . . ?
C38 P3 C37 102.8(2) . . ?
C44 P3 C37 103.4(2) . . ?
C38 P3 Cu1 118.77(17) . . ?
C44 P3 Cu1 119.2(2) . . ?
C37 P3 Cu1 105.51(17) . . ?
C1 Cu1 P1 120.18(18) . . ?
C1 Cu1 P3 114.14(18) . . ?
P1 Cu1 P3 113.73(6) . . ?
C1 Cu1 P2 132.33(16) . . ?
P1 Cu1 P2 85.36(5) . . ?
P3 Cu1 P2 84.73(5) . . ?
H1O1 O1 H2O1 132.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 C5 -1.0(12) . . . . ?
C2 C3 C4 C5 178.7(7) . . . . ?
C3 C4 C5 C6 0.8(13) . . . . ?
C4 C5 C6 C7 0.3(14) . . . . ?
C5 C6 C7 N1 -1.3(14) . . . . ?
C4 C3 N1 C7 0.1(10) . . . . ?
C2 C3 N1 C7 -179.6(6) . . . . ?
C6 C7 N1 C3 1.1(12) . . . . ?
C13 C8 C9 C10 1.6(8) . . . . ?
P1 C8 C9 C10 176.6(4) . . . . ?
C8 C9 C10 C11 0.8(8) . . . . ?
C9 C10 C11 C12 -3.5(9) . . . . ?
C10 C11 C12 C13 3.7(9) . . . . ?
C9 C8 C13 C12 -1.4(8) . . . . ?
P1 C8 C13 C12 -176.3(4) . . . . ?
C11 C12 C13 C8 -1.2(9) . . . . ?
C19 C14 C15 C16 -2.4(8) . . . . ?
C19 C14 C15 P1 176.5(4) . . . . ?
C14 C15 C16 C17 2.6(8) . . . . ?
P1 C15 C16 C17 -176.3(4) . . . . ?
C14 C15 C16 P2 -176.8(4) . . . . ?
P1 C15 C16 P2 4.2(6) . . . . ?
C15 C16 C17 C18 -0.4(8) . . . . ?
P2 C16 C17 C18 179.0(4) . . . . ?
C16 C17 C18 C19 -2.0(9) . . . . ?
C17 C18 C19 C14 2.3(9) . . . . ?
C15 C14 C19 C18 -0.1(9) . . . . ?
C25 C20 C21 C22 -2.0(11) . . . . ?
C20 C21 C22 C23 -1.2(11) . . . . ?
C21 C22 C23 C24 3.1(11) . . . . ?
C22 C23 C24 C25 -1.9(11) . . . . ?
C23 C24 C25 C20 -1.2(9) . . . . ?
C23 C24 C25 P1 -177.9(5) . . . . ?
C21 C20 C25 C24 3.1(9) . . . . ?
C21 C20 C25 P1 179.7(6) . . . . ?
C31 C26 C27 C28 -0.8(8) . . . . ?
P2 C26 C27 C28 -175.7(5) . . . . ?
C26 C27 C28 C29 -0.6(9) . . . . ?
C27 C28 C29 C30 1.2(10) . . . . ?
C28 C29 C30 C31 -0.3(9) . . . . ?
C27 C26 C31 C30 1.7(8) . . . . ?
P2 C26 C31 C30 176.7(4) . . . . ?
C29 C30 C31 C26 -1.2(9) . . . . ?
C37 C32 C33 C34 1.8(7) . . . . ?
P2 C32 C33 C34 -175.7(4) . . . . ?
C32 C33 C34 C35 0.4(8) . . . . ?
C33 C34 C35 C36 -2.5(8) . . . . ?
C34 C35 C36 C37 2.5(8) . . . . ?
C35 C36 C37 C32 -0.3(7) . . . . ?
C35 C36 C37 P3 -178.7(4) . . . . ?
C33 C32 C37 C36 -1.8(7) . . . . ?
P2 C32 C37 C36 175.8(4) . . . . ?
C33 C32 C37 P3 176.7(4) . . . . ?
P2 C32 C37 P3 -5.6(5) . . . . ?
C43 C38 C39 C40 -1.3(9) . . . . ?
P3 C38 C39 C40 173.8(5) . . . . ?
C38 C39 C40 C41 0.6(10) . . . . ?
C39 C40 C41 C42 0.5(11) . . . . ?
C40 C41 C42 C43 -0.9(10) . . . . ?
C39 C38 C43 C42 0.9(8) . . . . ?
P3 C38 C43 C42 -174.5(5) . . . . ?
C41 C42 C43 C38 0.2(10) . . . . ?
C49 C44 C45 C46 -2.8(8) . . . . ?
P3 C44 C45 C46 178.4(4) . . . . ?
C44 C45 C46 C47 1.5(9) . . . . ?
C45 C46 C47 C48 0.4(10) . . . . ?
C46 C47 C48 C49 -1.1(10) . . . . ?
C47 C48 C49 C44 -0.2(9) . . . . ?
C45 C44 C49 C48 2.1(8) . . . . ?
P3 C44 C49 C48 -179.1(5) . . . . ?
C24 C25 P1 C8 -134.5(5) . . . . ?
C20 C25 P1 C8 49.0(5) . . . . ?
C24 C25 P1 C15 116.8(5) . . . . ?
C20 C25 P1 C15 -59.7(5) . . . . ?
C24 C25 P1 Cu1 6.9(5) . . . . ?
C20 C25 P1 Cu1 -169.6(4) . . . . ?
C9 C8 P1 C25 37.0(5) . . . . ?
C13 C8 P1 C25 -148.2(4) . . . . ?
C9 C8 P1 C15 142.4(4) . . . . ?
C13 C8 P1 C15 -42.7(5) . . . . ?
C9 C8 P1 Cu1 -94.9(4) . . . . ?
C13 C8 P1 Cu1 80.0(5) . . . . ?
C14 C15 P1 C25 87.7(5) . . . . ?
C16 C15 P1 C25 -93.4(4) . . . . ?
C14 C15 P1 C8 -19.4(5) . . . . ?
C16 C15 P1 C8 159.6(4) . . . . ?
C14 C15 P1 Cu1 -156.7(4) . . . . ?
C16 C15 P1 Cu1 22.2(4) . . . . ?
C33 C32 P2 C26 16.2(5) . . . . ?
C37 C32 P2 C26 -161.3(4) . . . . ?
C33 C32 P2 C16 -91.9(4) . . . . ?
C37 C32 P2 C16 90.5(4) . . . . ?
C33 C32 P2 Cu1 161.5(4) . . . . ?
C37 C32 P2 Cu1 -16.1(4) . . . . ?
C31 C26 P2 C32 55.5(4) . . . . ?
C27 C26 P2 C32 -129.7(4) . . . . ?
C31 C26 P2 C16 162.3(4) . . . . ?
C27 C26 P2 C16 -22.8(5) . . . . ?
C31 C26 P2 Cu1 -75.8(5) . . . . ?
C27 C26 P2 Cu1 99.1(4) . . . . ?
C15 C16 P2 C32 -138.7(4) . . . . ?
C17 C16 P2 C32 41.9(5) . . . . ?
C15 C16 P2 C26 112.8(4) . . . . ?
C17 C16 P2 C26 -66.6(5) . . . . ?
C15 C16 P2 Cu1 -28.2(4) . . . . ?
C17 C16 P2 Cu1 152.4(4) . . . . ?
C39 C38 P3 C44 116.7(5) . . . . ?
C43 C38 P3 C44 -68.2(5) . . . . ?
C39 C38 P3 C37 8.9(5) . . . . ?
C43 C38 P3 C37 -176.0(4) . . . . ?
C39 C38 P3 Cu1 -107.1(5) . . . . ?
C43 C38 P3 Cu1 68.0(5) . . . . ?
C45 C44 P3 C38 163.1(4) . . . . ?
C49 C44 P3 C38 -15.7(5) . . . . ?
C45 C44 P3 C37 -89.5(5) . . . . ?
C49 C44 P3 C37 91.7(5) . . . . ?
C45 C44 P3 Cu1 27.2(5) . . . . ?
C49 C44 P3 Cu1 -151.6(4) . . . . ?
C36 C37 P3 C38 78.0(5) . . . . ?
C32 C37 P3 C38 -100.5(4) . . . . ?
C36 C37 P3 C44 -30.9(5) . . . . ?
C32 C37 P3 C44 150.6(4) . . . . ?
C36 C37 P3 Cu1 -156.9(4) . . . . ?
C32 C37 P3 Cu1 24.6(4) . . . . ?

_refine_diff_density_max         0.473
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.067

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_preparation       Luminescent
