# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_FO5695
_database_code_depnum_ccdc_archive 'CCDC 1432665'
_audit_update_record             
;
2015-10-22 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H51 Cu N4 O5 P2'
_chemical_formula_sum            'C63 H51 Cu N4 O5 P2'
_chemical_formula_weight         1069.56

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1809(3)
_cell_length_b                   14.5825(3)
_cell_length_c                   15.1972(3)
_cell_angle_alpha                70.329(1)
_cell_angle_beta                 63.513(1)
_cell_angle_gamma                77.344(1)
_cell_volume                     2639.77(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7069
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20136
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         27.47
_reflns_number_total             11670
_reflns_number_gt                10120
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+3.3790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11670
_refine_ls_number_parameters     888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.718495(19) 0.708002(18) 0.302162(19) 0.01796(6) Uani 1 1 d . . .
P1 P 0.78494(4) 0.54995(4) 0.33298(4) 0.01747(11) Uani 1 1 d . . .
P2 P 0.83886(4) 0.81549(4) 0.18015(4) 0.01708(11) Uani 1 1 d . . .
O1 O 0.81117(16) 0.82495(16) 0.70756(15) 0.0469(5) Uani 1 1 d . A .
O2 O 0.6757(2) 0.9530(3) 0.7182(3) 0.0293(8) Uani 0.665(8) 1 d P A 1
C11 C 0.7096(3) 0.9932(3) 0.7743(3) 0.0271(10) Uani 0.665(8) 1 d P A 1
H11A H 0.6997 1.0655 0.7526 0.032 Uiso 0.665(8) 1 calc PR A 1
H11B H 0.7858 0.9743 0.7574 0.032 Uiso 0.665(8) 1 calc PR A 1
C12 C 0.6495(5) 0.9582(6) 0.8856(6) 0.0410(17) Uani 0.665(8) 1 d P A 1
H12A H 0.6744 0.9866 0.9207 0.061 Uiso 0.665(8) 1 calc PR A 1
H12B H 0.6602 0.8868 0.9075 0.061 Uiso 0.665(8) 1 calc PR A 1
H12C H 0.5742 0.9778 0.9026 0.061 Uiso 0.665(8) 1 calc PR A 1
O2A O 0.6716(4) 0.9006(7) 0.7565(5) 0.0277(15) Uani 0.335(8) 1 d P A 2
C11A C 0.7061(6) 0.9232(7) 0.8229(6) 0.034(2) Uani 0.335(8) 1 d P A 2
H11C H 0.7658 0.9652 0.7822 0.041 Uiso 0.335(8) 1 calc PR A 2
H11D H 0.7292 0.8625 0.8651 0.041 Uiso 0.335(8) 1 calc PR A 2
C12A C 0.6106(10) 0.9766(12) 0.8906(15) 0.038(3) Uani 0.335(8) 1 d P A 2
H12D H 0.6297 0.9937 0.9374 0.056 Uiso 0.335(8) 1 calc PR A 2
H12E H 0.5523 0.9342 0.9303 0.056 Uiso 0.335(8) 1 calc PR A 2
H12F H 0.5886 1.0363 0.8477 0.056 Uiso 0.335(8) 1 calc PR A 2
O3 O 0.47673(15) 0.72107(15) -0.09666(15) 0.0446(5) Uani 1 1 d . . .
O4 O 0.62996(12) 0.62807(11) -0.12168(12) 0.0259(3) Uani 1 1 d . . .
O5 O 0.88145(11) 0.63528(10) 0.11448(11) 0.0207(3) Uani 1 1 d . . .
N1 N 0.61756(13) 0.77408(12) 0.41926(13) 0.0194(3) Uani 1 1 d . . .
N2 N 0.58050(13) 0.73571(12) 0.26989(13) 0.0183(3) Uani 1 1 d . . .
N3 N 0.43246(14) 0.83717(14) 0.47803(15) 0.0250(4) Uani 1 1 d . . .
N4 N 0.39721(13) 0.79381(13) 0.36111(14) 0.0218(4) Uani 1 1 d . . .
C1 C 0.52356(16) 0.79548(15) 0.41790(16) 0.0204(4) Uani 1 1 d . . .
C2 C 0.36272(16) 0.83100(16) 0.44263(17) 0.0227(4) Uani 1 1 d . . .
C3 C 0.50194(16) 0.77064(14) 0.34121(16) 0.0189(4) Uani 1 1 d . . .
C4 C 0.64020(16) 0.80023(15) 0.48886(16) 0.0211(4) Uani 1 1 d . . .
C5 C 0.58473(19) 0.87573(19) 0.5347(2) 0.0358(6) Uani 1 1 d . . .
H5 H 0.527(2) 0.914(2) 0.516(2) 0.056(9) Uiso 1 1 d . . .
C6 C 0.61499(19) 0.8963(2) 0.6005(2) 0.0383(6) Uani 1 1 d . . .
H6 H 0.576(2) 0.948(2) 0.630(2) 0.050(9) Uiso 1 1 d . . .
C7 C 0.69941(17) 0.84347(18) 0.62224(17) 0.0269(5) Uani 1 1 d . A .
C8 C 0.75488(19) 0.76901(17) 0.57672(18) 0.0272(5) Uani 1 1 d . . .
H8 H 0.813(2) 0.731(2) 0.590(2) 0.044(8) Uiso 1 1 d . . .
C9 C 0.72485(18) 0.74770(16) 0.51128(18) 0.0250(5) Uani 1 1 d . . .
H9 H 0.761(2) 0.699(2) 0.479(2) 0.036(7) Uiso 1 1 d . . .
C10 C 0.73503(19) 0.8660(2) 0.69046(19) 0.0368(6) Uani 1 1 d . . .
C13 C 0.25053(16) 0.86271(16) 0.49355(17) 0.0238(4) Uani 1 1 d . . .
C14 C 0.17293(17) 0.83384(17) 0.47831(17) 0.0261(5) Uani 1 1 d . . .
H14 H 0.193(2) 0.7920(19) 0.434(2) 0.033(7) Uiso 1 1 d . . .
C15 C 0.06747(18) 0.86291(19) 0.52895(18) 0.0301(5) Uani 1 1 d . . .
H15 H 0.014(2) 0.8407(19) 0.523(2) 0.035(7) Uiso 1 1 d . . .
C16 C 0.03976(18) 0.92314(19) 0.59212(17) 0.0299(5) Uani 1 1 d . . .
H16 H -0.032(2) 0.9424(18) 0.6257(19) 0.027(6) Uiso 1 1 d . . .
C17 C 0.11658(18) 0.95264(18) 0.60686(18) 0.0298(5) Uani 1 1 d . . .
H17 H 0.0974(19) 0.9956(18) 0.6494(19) 0.030(7) Uiso 1 1 d . . .
C18 C 0.22190(18) 0.92133(18) 0.55926(18) 0.0287(5) Uani 1 1 d . . .
H18 H 0.276(2) 0.9382(18) 0.571(2) 0.032(7) Uiso 1 1 d . . .
C19 C 0.56844(15) 0.72466(14) 0.18676(15) 0.0178(4) Uani 1 1 d . . .
C20 C 0.64821(17) 0.66846(17) 0.12723(18) 0.0250(5) Uani 1 1 d . . .
H20 H 0.701(2) 0.6364(18) 0.150(2) 0.032(7) Uiso 1 1 d . . .
C21 C 0.64510(17) 0.65728(17) 0.04158(19) 0.0261(5) Uani 1 1 d . . .
H21 H 0.700(2) 0.6206(19) 0.002(2) 0.035(7) Uiso 1 1 d . . .
C22 C 0.56178(16) 0.70174(15) 0.01338(16) 0.0206(4) Uani 1 1 d . . .
C23 C 0.48275(18) 0.75833(17) 0.07151(18) 0.0280(5) Uani 1 1 d . . .
H23 H 0.426(2) 0.7906(19) 0.052(2) 0.036(7) Uiso 1 1 d . . .
C24 C 0.48542(18) 0.77020(17) 0.15684(17) 0.0268(5) Uani 1 1 d . . .
H24 H 0.4332(19) 0.8086(18) 0.1939(19) 0.025(6) Uiso 1 1 d . . .
C25 C 0.55052(17) 0.68702(15) -0.07364(17) 0.0231(4) Uani 1 1 d . . .
C26 C 0.6171(2) 0.59882(18) -0.19846(17) 0.0272(5) Uani 1 1 d . . .
H26B H 0.583(2) 0.6552(19) -0.235(2) 0.031(7) Uiso 1 1 d . . .
H26A H 0.689(2) 0.5840(19) -0.246(2) 0.035(7) Uiso 1 1 d . . .
C27 C 0.5550(2) 0.5105(2) -0.1483(2) 0.0370(6) Uani 1 1 d . . .
H27C H 0.588(2) 0.458(2) -0.109(2) 0.043(8) Uiso 1 1 d . . .
H27B H 0.547(2) 0.491(2) -0.200(2) 0.044(8) Uiso 1 1 d . . .
H27A H 0.481(3) 0.528(2) -0.102(2) 0.052(9) Uiso 1 1 d . . .
C28 C 0.92209(15) 0.52389(14) 0.24695(16) 0.0192(4) Uani 1 1 d . . .
C29 C 0.99398(17) 0.45455(16) 0.27861(18) 0.0237(4) Uani 1 1 d . . .
H29 H 0.9710(19) 0.4131(18) 0.348(2) 0.028(6) Uiso 1 1 d . . .
C30 C 1.09994(18) 0.44634(18) 0.21274(19) 0.0287(5) Uani 1 1 d . . .
H30 H 1.1457(19) 0.3986(18) 0.2330(18) 0.024(6) Uiso 1 1 d . . .
C31 C 1.13583(17) 0.50896(17) 0.11496(19) 0.0283(5) Uani 1 1 d . . .
H31 H 1.208(2) 0.5046(18) 0.072(2) 0.032(7) Uiso 1 1 d . . .
C32 C 1.06557(17) 0.57521(16) 0.07940(18) 0.0250(5) Uani 1 1 d . . .
H32 H 1.087(2) 0.6159(19) 0.012(2) 0.035(7) Uiso 1 1 d . . .
C33 C 0.95915(16) 0.57965(14) 0.14483(16) 0.0192(4) Uani 1 1 d . . .
C34 C 0.88314(15) 0.80923(15) 0.04910(16) 0.0194(4) Uani 1 1 d . . .
C35 C 0.90411(16) 0.71780(15) 0.03021(16) 0.0206(4) Uani 1 1 d . . .
C36 C 0.93501(19) 0.70749(17) -0.06619(18) 0.0276(5) Uani 1 1 d . . .
H36 H 0.947(2) 0.6442(19) -0.0763(19) 0.032(7) Uiso 1 1 d . . .
C37 C 0.9472(2) 0.79030(18) -0.14793(18) 0.0301(5) Uani 1 1 d . . .
H37 H 0.969(2) 0.783(2) -0.215(2) 0.040(8) Uiso 1 1 d . . .
C38 C 0.92733(19) 0.88228(17) -0.13190(18) 0.0275(5) Uani 1 1 d . . .
H38 H 0.9347(18) 0.9404(18) -0.1882(19) 0.025(6) Uiso 1 1 d . . .
C39 C 0.89571(17) 0.89163(16) -0.03449(17) 0.0227(4) Uani 1 1 d . . .
H39 H 0.8809(18) 0.9564(17) -0.0255(18) 0.022(6) Uiso 1 1 d . . .
C40 C 0.79096(16) 0.49554(14) 0.45788(16) 0.0196(4) Uani 1 1 d . . .
C41 C 0.72520(18) 0.42486(16) 0.53526(18) 0.0253(5) Uani 1 1 d . . .
H41 H 0.6806(19) 0.3963(18) 0.5222(19) 0.028(6) Uiso 1 1 d . . .
C42 C 0.7277(2) 0.39141(17) 0.63179(18) 0.0303(5) Uani 1 1 d . . .
H42 H 0.682(2) 0.344(2) 0.684(2) 0.040(8) Uiso 1 1 d . . .
C43 C 0.7956(2) 0.42838(17) 0.65197(18) 0.0301(5) Uani 1 1 d . . .
H43 H 0.799(2) 0.4031(19) 0.719(2) 0.036(7) Uiso 1 1 d . . .
C44 C 0.86266(18) 0.49809(16) 0.57512(18) 0.0263(5) Uani 1 1 d . . .
H44 H 0.9092(19) 0.5226(17) 0.5878(18) 0.023(6) Uiso 1 1 d . . .
C45 C 0.86064(17) 0.53140(16) 0.47891(17) 0.0228(4) Uani 1 1 d . . .
H45 H 0.908(2) 0.5801(19) 0.426(2) 0.031(7) Uiso 1 1 d . . .
C46 C 0.70987(16) 0.46677(15) 0.32738(16) 0.0207(4) Uani 1 1 d . . .
C47 C 0.60022(18) 0.48380(16) 0.36519(19) 0.0263(5) Uani 1 1 d . . .
H47 H 0.5667(19) 0.5378(18) 0.3889(19) 0.029(7) Uiso 1 1 d . . .
C48 C 0.53899(19) 0.42184(18) 0.3644(2) 0.0309(5) Uani 1 1 d . . .
H48 H 0.464(2) 0.4334(19) 0.391(2) 0.037(7) Uiso 1 1 d . . .
C49 C 0.5867(2) 0.3428(2) 0.3259(2) 0.0382(6) Uani 1 1 d . . .
H49 H 0.544(2) 0.299(2) 0.325(2) 0.053(9) Uiso 1 1 d . . .
C50 C 0.6952(2) 0.3256(2) 0.2879(3) 0.0464(7) Uani 1 1 d . . .
H50 H 0.728(3) 0.272(3) 0.262(3) 0.069(11) Uiso 1 1 d . . .
C51 C 0.75703(19) 0.38688(19) 0.2888(2) 0.0352(6) Uani 1 1 d . . .
H51 H 0.832(2) 0.374(2) 0.262(2) 0.047(8) Uiso 1 1 d . . .
C52 C 0.96446(15) 0.81310(14) 0.18877(16) 0.0183(4) Uani 1 1 d . . .
C53 C 0.96114(19) 0.80843(19) 0.28336(18) 0.0301(5) Uani 1 1 d . . .
H53 H 0.896(2) 0.8040(19) 0.340(2) 0.039(8) Uiso 1 1 d . . .
C54 C 1.0531(2) 0.8110(2) 0.2934(2) 0.0363(6) Uani 1 1 d . . .
H54 H 1.049(2) 0.806(2) 0.358(2) 0.045(8) Uiso 1 1 d . . .
C55 C 1.14919(19) 0.81637(18) 0.2103(2) 0.0319(5) Uani 1 1 d . . .
H55 H 1.213(2) 0.816(2) 0.217(2) 0.040(8) Uiso 1 1 d . . .
C56 C 1.15393(18) 0.82027(18) 0.1164(2) 0.0314(5) Uani 1 1 d . . .
H56 H 1.221(2) 0.824(2) 0.061(2) 0.043(8) Uiso 1 1 d . . .
C57 C 1.06176(17) 0.81909(17) 0.10572(18) 0.0252(5) Uani 1 1 d . . .
H57 H 1.065(2) 0.8204(19) 0.040(2) 0.035(7) Uiso 1 1 d . . .
C58 C 0.78536(16) 0.94264(14) 0.17224(16) 0.0197(4) Uani 1 1 d . . .
C59 C 0.83786(17) 1.01337(16) 0.17100(17) 0.0230(4) Uani 1 1 d . . .
H59 H 0.907(2) 0.9968(18) 0.1709(19) 0.028(6) Uiso 1 1 d . . .
C60 C 0.79049(19) 1.10760(16) 0.17003(19) 0.0281(5) Uani 1 1 d . . .
H60 H 0.8289(19) 1.1564(18) 0.1685(19) 0.030(7) Uiso 1 1 d . . .
C61 C 0.69069(19) 1.13226(16) 0.17006(18) 0.0284(5) Uani 1 1 d . . .
H61 H 0.6569(18) 1.1964(17) 0.1674(18) 0.021(6) Uiso 1 1 d . . .
C62 C 0.63765(18) 1.06236(17) 0.17019(19) 0.0286(5) Uani 1 1 d . . .
H62 H 0.571(2) 1.0783(17) 0.1703(19) 0.027(6) Uiso 1 1 d . . .
C63 C 0.68431(18) 0.96769(16) 0.17215(19) 0.0270(5) Uani 1 1 d . . .
H63 H 0.6462(19) 0.9199(18) 0.1744(18) 0.025(6) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.1029(17) . ?
Cu1 N2 2.1470(17) . ?
Cu1 P1 2.2660(6) . ?
Cu1 P2 2.2806(6) . ?
P1 C46 1.824(2) . ?
P1 C40 1.828(2) . ?
P1 C28 1.838(2) . ?
P2 C58 1.828(2) . ?
P2 C34 1.831(2) . ?
P2 C52 1.835(2) . ?
O1 C10 1.206(3) . ?
O2 C10 1.440(4) . ?
O2 C11 1.458(4) . ?
C11 C12 1.474(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O2A C10 1.187(6) . ?
O2A C11A 1.448(8) . ?
C11A C12A 1.528(15) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
O3 C25 1.203(3) . ?
O4 C25 1.344(3) . ?
O4 C26 1.461(3) . ?
O5 C33 1.377(2) . ?
O5 C35 1.399(2) . ?
N1 C1 1.309(3) . ?
N1 C4 1.413(3) . ?
N2 C3 1.312(3) . ?
N2 C19 1.412(3) . ?
N3 C2 1.350(3) . ?
N3 C1 1.360(3) . ?
N4 C3 1.364(3) . ?
N4 C2 1.365(3) . ?
C1 C3 1.495(3) . ?
C2 C13 1.471(3) . ?
C4 C9 1.389(3) . ?
C4 C5 1.402(3) . ?
C5 C6 1.383(3) . ?
C5 H5 0.97(3) . ?
C6 C7 1.383(3) . ?
C6 H6 0.95(3) . ?
C7 C8 1.386(3) . ?
C7 C10 1.486(3) . ?
C8 C9 1.382(3) . ?
C8 H8 0.95(3) . ?
C9 H9 0.92(3) . ?
C13 C14 1.392(3) . ?
C13 C18 1.398(3) . ?
C14 C15 1.387(3) . ?
C14 H14 0.96(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.94(3) . ?
C16 C17 1.382(3) . ?
C16 H16 0.94(2) . ?
C17 C18 1.386(3) . ?
C17 H17 0.96(3) . ?
C18 H18 0.96(3) . ?
C19 C20 1.396(3) . ?
C19 C24 1.402(3) . ?
C20 C21 1.386(3) . ?
C20 H20 0.94(3) . ?
C21 C22 1.389(3) . ?
C21 H21 0.94(3) . ?
C22 C23 1.386(3) . ?
C22 C25 1.488(3) . ?
C23 C24 1.382(3) . ?
C23 H23 0.96(3) . ?
C24 H24 0.92(2) . ?
C26 C27 1.501(3) . ?
C26 H26B 0.98(3) . ?
C26 H26A 0.97(3) . ?
C27 H27C 0.98(3) . ?
C27 H27B 0.98(3) . ?
C27 H27A 1.00(3) . ?
C28 C29 1.397(3) . ?
C28 C33 1.399(3) . ?
C29 C30 1.391(3) . ?
C29 H29 0.96(3) . ?
C30 C31 1.384(4) . ?
C30 H30 0.91(2) . ?
C31 C32 1.387(3) . ?
C31 H31 0.94(3) . ?
C32 C33 1.390(3) . ?
C32 H32 0.94(3) . ?
C34 C39 1.398(3) . ?
C34 C35 1.399(3) . ?
C35 C36 1.381(3) . ?
C36 C37 1.386(3) . ?
C36 H36 0.95(3) . ?
C37 C38 1.390(3) . ?
C37 H37 0.96(3) . ?
C38 C39 1.388(3) . ?
C38 H38 0.96(2) . ?
C39 H39 0.96(2) . ?
C40 C41 1.394(3) . ?
C40 C45 1.405(3) . ?
C41 C42 1.396(3) . ?
C41 H41 0.95(2) . ?
C42 C43 1.384(3) . ?
C42 H42 0.95(3) . ?
C43 C44 1.391(3) . ?
C43 H43 0.97(3) . ?
C44 C45 1.388(3) . ?
C44 H44 0.93(2) . ?
C45 H45 0.98(3) . ?
C46 C51 1.384(3) . ?
C46 C47 1.393(3) . ?
C47 C48 1.390(3) . ?
C47 H47 0.92(3) . ?
C48 C49 1.373(4) . ?
C48 H48 0.95(3) . ?
C49 C50 1.378(4) . ?
C49 H49 0.98(3) . ?
C50 C51 1.390(3) . ?
C50 H50 0.93(3) . ?
C51 H51 0.95(3) . ?
C52 C57 1.389(3) . ?
C52 C53 1.396(3) . ?
C53 C54 1.388(3) . ?
C53 H53 0.94(3) . ?
C54 C55 1.380(4) . ?
C54 H54 0.94(3) . ?
C55 C56 1.380(4) . ?
C55 H55 0.96(3) . ?
C56 C57 1.392(3) . ?
C56 H56 0.95(3) . ?
C57 H57 0.97(3) . ?
C58 C59 1.389(3) . ?
C58 C63 1.400(3) . ?
C59 C60 1.389(3) . ?
C59 H59 0.96(2) . ?
C60 C61 1.382(3) . ?
C60 H60 0.97(3) . ?
C61 C62 1.392(3) . ?
C61 H61 0.95(2) . ?
C62 C63 1.391(3) . ?
C62 H62 0.92(2) . ?
C63 H63 0.95(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 82.10(6) . . ?
N1 Cu1 P1 122.99(5) . . ?
N2 Cu1 P1 115.62(5) . . ?
N1 Cu1 P2 108.07(5) . . ?
N2 Cu1 P2 108.88(5) . . ?
P1 Cu1 P2 114.56(2) . . ?
C46 P1 C40 103.61(9) . . ?
C46 P1 C28 104.41(9) . . ?
C40 P1 C28 101.26(9) . . ?
C46 P1 Cu1 113.63(7) . . ?
C40 P1 Cu1 115.90(7) . . ?
C28 P1 Cu1 116.32(7) . . ?
C58 P2 C34 102.68(9) . . ?
C58 P2 C52 103.07(9) . . ?
C34 P2 C52 102.13(9) . . ?
C58 P2 Cu1 112.30(7) . . ?
C34 P2 Cu1 115.14(7) . . ?
C52 P2 Cu1 119.47(7) . . ?
C10 O2 C11 116.7(3) . . ?
O2 C11 C12 111.7(4) . . ?
O2 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
O2 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 O2A C11A 118.7(5) . . ?
O2A C11A C12A 106.1(9) . . ?
O2A C11A H11C 110.5 . . ?
C12A C11A H11C 110.5 . . ?
O2A C11A H11D 110.5 . . ?
C12A C11A H11D 110.5 . . ?
H11C C11A H11D 108.7 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C25 O4 C26 115.92(17) . . ?
C33 O5 C35 121.51(16) . . ?
C1 N1 C4 120.69(17) . . ?
C1 N1 Cu1 109.71(13) . . ?
C4 N1 Cu1 129.50(13) . . ?
C3 N2 C19 121.62(17) . . ?
C3 N2 Cu1 108.60(13) . . ?
C19 N2 Cu1 129.74(13) . . ?
C2 N3 C1 102.40(17) . . ?
C3 N4 C2 101.82(17) . . ?
N1 C1 N3 131.84(19) . . ?
N1 C1 C3 120.07(18) . . ?
N3 C1 C3 108.07(17) . . ?
N3 C2 N4 119.38(18) . . ?
N3 C2 C13 119.58(19) . . ?
N4 C2 C13 121.03(19) . . ?
N2 C3 N4 132.69(19) . . ?
N2 C3 C1 119.07(18) . . ?
N4 C3 C1 108.20(17) . . ?
C9 C4 C5 118.5(2) . . ?
C9 C4 N1 116.85(18) . . ?
C5 C4 N1 124.7(2) . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 H5 122.4(18) . . ?
C4 C5 H5 117.7(18) . . ?
C5 C6 C7 121.2(2) . . ?
C5 C6 H6 117.9(18) . . ?
C7 C6 H6 120.9(18) . . ?
C6 C7 C8 119.2(2) . . ?
C6 C7 C10 122.1(2) . . ?
C8 C7 C10 118.6(2) . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 118.4(17) . . ?
C7 C8 H8 121.7(17) . . ?
C8 C9 C4 121.3(2) . . ?
C8 C9 H9 121.8(17) . . ?
C4 C9 H9 116.9(17) . . ?
O2A C10 O1 112.7(4) . . ?
O2A C10 O2 33.0(4) . . ?
O1 C10 O2 125.8(2) . . ?
O2A C10 C7 118.5(3) . . ?
O1 C10 C7 124.2(2) . . ?
O2 C10 C7 109.2(2) . . ?
C14 C13 C18 119.9(2) . . ?
C14 C13 C2 120.88(19) . . ?
C18 C13 C2 119.2(2) . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.8(15) . . ?
C13 C14 H14 119.4(15) . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.7(16) . . ?
C16 C15 H15 119.2(16) . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 120.7(15) . . ?
C15 C16 H16 119.0(15) . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.2(15) . . ?
C18 C17 H17 119.7(15) . . ?
C17 C18 C13 119.8(2) . . ?
C17 C18 H18 121.3(15) . . ?
C13 C18 H18 118.9(15) . . ?
C20 C19 C24 118.02(19) . . ?
C20 C19 N2 117.22(18) . . ?
C24 C19 N2 124.67(18) . . ?
C21 C20 C19 121.1(2) . . ?
C21 C20 H20 122.4(16) . . ?
C19 C20 H20 116.4(16) . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.6(17) . . ?
C22 C21 H21 120.0(17) . . ?
C23 C22 C21 118.9(2) . . ?
C23 C22 C25 118.24(19) . . ?
C21 C22 C25 122.77(19) . . ?
C24 C23 C22 121.1(2) . . ?
C24 C23 H23 119.2(16) . . ?
C22 C23 H23 119.7(16) . . ?
C23 C24 C19 120.5(2) . . ?
C23 C24 H24 120.1(15) . . ?
C19 C24 H24 119.4(15) . . ?
O3 C25 O4 123.3(2) . . ?
O3 C25 C22 124.0(2) . . ?
O4 C25 C22 112.66(18) . . ?
O4 C26 C27 109.92(19) . . ?
O4 C26 H26B 107.9(15) . . ?
C27 C26 H26B 112.9(15) . . ?
O4 C26 H26A 105.6(16) . . ?
C27 C26 H26A 110.9(15) . . ?
H26B C26 H26A 109(2) . . ?
C26 C27 H27C 110.7(17) . . ?
C26 C27 H27B 109.2(17) . . ?
H27C C27 H27B 112(2) . . ?
C26 C27 H27A 110.0(18) . . ?
H27C C27 H27A 109(2) . . ?
H27B C27 H27A 105(2) . . ?
C29 C28 C33 117.45(19) . . ?
C29 C28 P1 123.80(17) . . ?
C33 C28 P1 118.66(15) . . ?
C30 C29 C28 121.0(2) . . ?
C30 C29 H29 119.0(15) . . ?
C28 C29 H29 120.0(15) . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 119.7(15) . . ?
C29 C30 H30 120.3(15) . . ?
C30 C31 C32 120.5(2) . . ?
C30 C31 H31 119.1(16) . . ?
C32 C31 H31 120.4(16) . . ?
C31 C32 C33 118.8(2) . . ?
C31 C32 H32 122.3(16) . . ?
C33 C32 H32 118.9(16) . . ?
O5 C33 C32 123.50(19) . . ?
O5 C33 C28 114.48(17) . . ?
C32 C33 C28 121.96(19) . . ?
C39 C34 C35 117.26(19) . . ?
C39 C34 P2 123.54(16) . . ?
C35 C34 P2 119.19(16) . . ?
C36 C35 O5 119.53(18) . . ?
C36 C35 C34 122.4(2) . . ?
O5 C35 C34 117.70(18) . . ?
C35 C36 C37 119.3(2) . . ?
C35 C36 H36 120.5(16) . . ?
C37 C36 H36 120.2(16) . . ?
C36 C37 C38 119.8(2) . . ?
C36 C37 H37 119.1(16) . . ?
C38 C37 H37 121.1(16) . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 H38 119.3(14) . . ?
C37 C38 H38 120.4(14) . . ?
C38 C39 C34 120.9(2) . . ?
C38 C39 H39 118.4(14) . . ?
C34 C39 H39 120.6(14) . . ?
C41 C40 C45 118.5(2) . . ?
C41 C40 P1 123.23(16) . . ?
C45 C40 P1 118.16(16) . . ?
C40 C41 C42 120.7(2) . . ?
C40 C41 H41 120.4(15) . . ?
C42 C41 H41 118.8(15) . . ?
C43 C42 C41 120.2(2) . . ?
C43 C42 H42 120.2(17) . . ?
C41 C42 H42 119.6(17) . . ?
C42 C43 C44 119.7(2) . . ?
C42 C43 H43 120.0(16) . . ?
C44 C43 H43 120.2(16) . . ?
C45 C44 C43 120.2(2) . . ?
C45 C44 H44 119.6(15) . . ?
C43 C44 H44 120.2(15) . . ?
C44 C45 C40 120.6(2) . . ?
C44 C45 H45 119.5(15) . . ?
C40 C45 H45 119.9(15) . . ?
C51 C46 C47 118.8(2) . . ?
C51 C46 P1 122.87(17) . . ?
C47 C46 P1 118.31(16) . . ?
C48 C47 C46 120.7(2) . . ?
C48 C47 H47 118.4(16) . . ?
C46 C47 H47 120.8(16) . . ?
C49 C48 C47 119.9(2) . . ?
C49 C48 H48 120.0(16) . . ?
C47 C48 H48 120.1(16) . . ?
C48 C49 C50 119.8(2) . . ?
C48 C49 H49 120.4(18) . . ?
C50 C49 H49 119.8(18) . . ?
C49 C50 C51 120.7(2) . . ?
C49 C50 H50 120(2) . . ?
C51 C50 H50 119(2) . . ?
C46 C51 C50 120.0(2) . . ?
C46 C51 H51 119.8(18) . . ?
C50 C51 H51 120.1(18) . . ?
C57 C52 C53 118.5(2) . . ?
C57 C52 P2 123.56(16) . . ?
C53 C52 P2 117.92(16) . . ?
C54 C53 C52 120.5(2) . . ?
C54 C53 H53 120.2(17) . . ?
C52 C53 H53 119.3(17) . . ?
C55 C54 C53 120.3(2) . . ?
C55 C54 H54 120.6(18) . . ?
C53 C54 H54 119.0(18) . . ?
C56 C55 C54 119.9(2) . . ?
C56 C55 H55 119.3(17) . . ?
C54 C55 H55 120.7(17) . . ?
C55 C56 C57 120.0(2) . . ?
C55 C56 H56 118.1(17) . . ?
C57 C56 H56 121.9(17) . . ?
C52 C57 C56 120.9(2) . . ?
C52 C57 H57 119.3(16) . . ?
C56 C57 H57 119.8(16) . . ?
C59 C58 C63 119.10(19) . . ?
C59 C58 P2 123.29(16) . . ?
C63 C58 P2 117.55(16) . . ?
C58 C59 C60 120.4(2) . . ?
C58 C59 H59 119.6(15) . . ?
C60 C59 H59 119.9(15) . . ?
C61 C60 C59 120.5(2) . . ?
C61 C60 H60 120.4(15) . . ?
C59 C60 H60 119.2(15) . . ?
C60 C61 C62 119.7(2) . . ?
C60 C61 H61 122.6(14) . . ?
C62 C61 H61 117.6(14) . . ?
C63 C62 C61 120.0(2) . . ?
C63 C62 H62 119.8(15) . . ?
C61 C62 H62 120.1(15) . . ?
C62 C63 C58 120.3(2) . . ?
C62 C63 H63 119.2(15) . . ?
C58 C63 H63 120.6(15) . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_FO5722
_database_code_depnum_ccdc_archive 'CCDC 1432666'
_audit_update_record             
;
2015-10-22 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H55 Cu N4 O5 P2, C H2 Cl2'
_chemical_formula_sum            'C67 H57 Cl2 Cu N4 O5 P2'
_chemical_formula_weight         1194.55

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2239(2)
_cell_length_b                   16.2189(3)
_cell_length_c                   16.5242(3)
_cell_angle_alpha                63.069(1)
_cell_angle_beta                 85.486(1)
_cell_angle_gamma                85.350(1)
_cell_volume                     2907.91(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6991
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22742
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         27.10
_reflns_number_total             12546
_reflns_number_gt                10487
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0516P)²+7.0669P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12546
_refine_ls_number_parameters     747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1430
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.75082(3) 0.73297(2) 0.26744(2) 0.01385(9) Uani 1 1 d . . .
P1 P 0.78527(6) 0.71620(5) 0.40440(5) 0.01308(14) Uani 1 1 d . . .
P2 P 0.84838(6) 0.84284(5) 0.15237(5) 0.01410(15) Uani 1 1 d . . .
O1 O 0.30882(19) 1.10236(15) 0.27350(16) 0.0273(5) Uani 1 1 d . . .
O2 O 0.25490(18) 0.98070(15) 0.40327(15) 0.0252(5) Uani 1 1 d . . .
O3 O 1.1119(2) 0.40550(19) 0.10455(18) 0.0402(7) Uani 1 1 d . . .
O4 O 1.1631(2) 0.38365(18) 0.24125(18) 0.0345(6) Uani 1 1 d . . .
O5 O 0.79732(16) 0.91277(13) 0.28006(13) 0.0148(4) Uani 1 1 d . . .
N1 N 0.58351(19) 0.76155(16) 0.24200(16) 0.0161(5) Uani 1 1 d . . .
N2 N 0.73273(19) 0.63786(16) 0.21848(16) 0.0153(5) Uani 1 1 d . . .
N3 N 0.45946(19) 0.71972(16) 0.15935(16) 0.0171(5) Uani 1 1 d . . .
N4 N 0.5906(2) 0.61976(17) 0.13119(17) 0.0177(5) Uani 1 1 d . . .
C1 C 0.5548(2) 0.71835(19) 0.19803(19) 0.0161(5) Uani 1 1 d . . .
C2 C 0.4873(2) 0.66127(19) 0.12202(18) 0.0162(5) Uani 1 1 d . . .
C3 C 0.6376(2) 0.65302(19) 0.18192(19) 0.0156(5) Uani 1 1 d . . .
C4 C 0.5104(2) 0.82471(19) 0.25989(19) 0.0160(5) Uani 1 1 d . . .
C5 C 0.4652(2) 0.7977(2) 0.3481(2) 0.0190(6) Uani 1 1 d . . .
H5A H 0.4795 0.7364 0.3938 0.023 Uiso 1 1 calc R . .
C6 C 0.3996(2) 0.8599(2) 0.3693(2) 0.0202(6) Uani 1 1 d . . .
H6A H 0.3674 0.8406 0.4289 0.024 Uiso 1 1 calc R . .
C7 C 0.3811(2) 0.9506(2) 0.3032(2) 0.0180(6) Uani 1 1 d . . .
C8 C 0.4272(2) 0.9780(2) 0.2155(2) 0.0198(6) Uani 1 1 d . . .
H8A H 0.4149 1.0399 0.1704 0.024 Uiso 1 1 calc R . .
C9 C 0.4910(2) 0.9156(2) 0.1933(2) 0.0192(6) Uani 1 1 d . . .
H9A H 0.5214 0.9346 0.1332 0.023 Uiso 1 1 calc R . .
C10 C 0.3127(2) 1.0200(2) 0.3229(2) 0.0193(6) Uani 1 1 d . . .
C11 C 0.1816(3) 1.0432(2) 0.4259(2) 0.0292(7) Uani 1 1 d . . .
H11A H 0.2155 1.1035 0.4037 0.035 Uiso 1 1 calc R . .
H11B H 0.1704 1.0170 0.4928 0.035 Uiso 1 1 calc R . .
C12 C 0.0725(3) 1.0578(3) 0.3841(3) 0.0389(9) Uani 1 1 d . . .
H12A H 0.0233 1.0975 0.4029 0.058 Uiso 1 1 calc R . .
H12B H 0.0399 0.9979 0.4045 0.058 Uiso 1 1 calc R . .
H12C H 0.0829 1.0875 0.3178 0.058 Uiso 1 1 calc R . .
C13 C 0.4065(2) 0.64249(19) 0.07130(19) 0.0184(6) Uani 1 1 d . . .
C14 C 0.4414(3) 0.6084(2) 0.0090(2) 0.0265(7) Uani 1 1 d . . .
H14A H 0.5175 0.5960 0.0001 0.032 Uiso 1 1 calc R . .
C15 C 0.3653(3) 0.5926(3) -0.0398(2) 0.0328(8) Uani 1 1 d . . .
H15A H 0.3893 0.5705 -0.0829 0.039 Uiso 1 1 calc R . .
C16 C 0.2538(3) 0.6093(2) -0.0256(2) 0.0331(8) Uani 1 1 d . . .
H16A H 0.2017 0.5976 -0.0584 0.040 Uiso 1 1 calc R . .
C17 C 0.2181(3) 0.6430(2) 0.0361(2) 0.0277(7) Uani 1 1 d . . .
H17A H 0.1419 0.6541 0.0457 0.033 Uiso 1 1 calc R . .
C18 C 0.2943(3) 0.6603(2) 0.0840(2) 0.0209(6) Uani 1 1 d . . .
H18A H 0.2700 0.6845 0.1254 0.025 Uiso 1 1 calc R . .
C19 C 0.8203(2) 0.58361(19) 0.20291(19) 0.0155(5) Uani 1 1 d . . .
C20 C 0.8942(3) 0.5396(2) 0.2724(2) 0.0219(6) Uani 1 1 d . . .
H20A H 0.8825 0.5463 0.3268 0.026 Uiso 1 1 calc R . .
C21 C 0.9840(3) 0.4866(2) 0.2629(2) 0.0251(7) Uani 1 1 d . . .
H21A H 1.0327 0.4560 0.3110 0.030 Uiso 1 1 calc R . .
C22 C 1.0029(2) 0.4782(2) 0.1827(2) 0.0204(6) Uani 1 1 d . . .
C23 C 0.9310(2) 0.5233(2) 0.1129(2) 0.0214(6) Uani 1 1 d . . .
H23A H 0.9447 0.5186 0.0577 0.026 Uiso 1 1 calc R . .
C24 C 0.8393(2) 0.5752(2) 0.12257(19) 0.0188(6) Uani 1 1 d . . .
H24A H 0.7899 0.6048 0.0748 0.023 Uiso 1 1 calc R . .
C25 C 1.0974(3) 0.4200(2) 0.1697(2) 0.0248(7) Uani 1 1 d . . .
C26 C 1.2543(3) 0.3209(3) 0.2386(3) 0.0408(9) Uani 1 1 d . . .
H26A H 1.2340 0.2887 0.2039 0.049 Uiso 1 1 calc R . .
H26B H 1.2689 0.2736 0.3013 0.049 Uiso 1 1 calc R . .
C27 C 1.3546(4) 0.3715(4) 0.1960(4) 0.0661(15) Uani 1 1 d . . .
H27A H 1.4159 0.3272 0.1997 0.099 Uiso 1 1 calc R . .
H27B H 1.3721 0.4068 0.2278 0.099 Uiso 1 1 calc R . .
H27C H 1.3426 0.4140 0.1321 0.099 Uiso 1 1 calc R . .
C28 C 0.7195(2) 0.81177(19) 0.42351(19) 0.0152(5) Uani 1 1 d . . .
C29 C 0.6520(2) 0.8007(2) 0.4996(2) 0.0197(6) Uani 1 1 d . . .
H29A H 0.6442 0.7406 0.5487 0.024 Uiso 1 1 calc R . .
C30 C 0.5963(3) 0.8762(2) 0.5041(2) 0.0254(7) Uani 1 1 d . . .
H30A H 0.5517 0.8676 0.5567 0.030 Uiso 1 1 calc R . .
C31 C 0.6046(3) 0.9649(2) 0.4325(2) 0.0230(6) Uani 1 1 d . . .
H31A H 0.5644 1.0157 0.4363 0.028 Uiso 1 1 calc R . .
C32 C 0.6714(2) 0.97964(19) 0.35528(19) 0.0161(5) Uani 1 1 d . . .
C33 C 0.7277(2) 0.90217(19) 0.35413(18) 0.0146(5) Uani 1 1 d . . .
C34 C 0.7608(2) 0.97873(19) 0.19645(19) 0.0160(5) Uani 1 1 d . . .
C35 C 0.7846(2) 0.95724(19) 0.12407(19) 0.0164(5) Uani 1 1 d . . .
C36 C 0.7492(3) 1.0216(2) 0.0388(2) 0.0214(6) Uani 1 1 d . . .
H36A H 0.7653 1.0102 -0.0125 0.026 Uiso 1 1 calc R . .
C37 C 0.6903(3) 1.1026(2) 0.0290(2) 0.0239(6) Uani 1 1 d . . .
H37A H 0.6651 1.1455 -0.0289 0.029 Uiso 1 1 calc R . .
C38 C 0.6680(3) 1.1209(2) 0.1030(2) 0.0219(6) Uani 1 1 d . . .
H38A H 0.6274 1.1763 0.0953 0.026 Uiso 1 1 calc R . .
C39 C 0.7042(2) 1.05936(19) 0.18880(19) 0.0174(6) Uani 1 1 d . . .
C40 C 0.6904(2) 1.07438(19) 0.27398(19) 0.0177(6) Uani 1 1 d . . .
C41 C 0.8002(3) 1.1082(2) 0.2863(2) 0.0224(6) Uani 1 1 d . . .
H41A H 0.8598 1.0623 0.2910 0.034 Uiso 1 1 calc R . .
H41B H 0.7942 1.1162 0.3419 0.034 Uiso 1 1 calc R . .
H41C H 0.8160 1.1675 0.2339 0.034 Uiso 1 1 calc R . .
C42 C 0.5976(3) 1.1465(2) 0.2671(2) 0.0240(7) Uani 1 1 d . . .
H42A H 0.5280 1.1255 0.2593 0.036 Uiso 1 1 calc R . .
H42B H 0.6135 1.2058 0.2148 0.036 Uiso 1 1 calc R . .
H42C H 0.5920 1.1543 0.3227 0.036 Uiso 1 1 calc R . .
C43 C 0.9277(2) 0.71059(19) 0.43418(18) 0.0161(5) Uani 1 1 d . . .
C44 C 0.9766(3) 0.7828(2) 0.4384(2) 0.0287(7) Uani 1 1 d . . .
H44A H 0.9343 0.8382 0.4280 0.034 Uiso 1 1 calc R . .
C45 C 1.0871(3) 0.7750(3) 0.4577(3) 0.0371(9) Uani 1 1 d . . .
H45A H 1.1196 0.8252 0.4597 0.045 Uiso 1 1 calc R . .
C46 C 1.1493(3) 0.6948(2) 0.4739(2) 0.0281(7) Uani 1 1 d . . .
H46A H 1.2241 0.6893 0.4881 0.034 Uiso 1 1 calc R . .
C47 C 1.1022(3) 0.6224(2) 0.4693(2) 0.0230(6) Uani 1 1 d . . .
H47A H 1.1449 0.5672 0.4798 0.028 Uiso 1 1 calc R . .
C48 C 0.9926(2) 0.6303(2) 0.4493(2) 0.0198(6) Uani 1 1 d . . .
H48A H 0.9611 0.5804 0.4459 0.024 Uiso 1 1 calc R . .
C49 C 0.7323(2) 0.61197(19) 0.49894(19) 0.0161(5) Uani 1 1 d . . .
C50 C 0.6647(2) 0.55826(19) 0.4796(2) 0.0185(6) Uani 1 1 d . . .
H50A H 0.6450 0.5778 0.4189 0.022 Uiso 1 1 calc R . .
C51 C 0.6258(3) 0.4761(2) 0.5490(2) 0.0257(7) Uani 1 1 d . . .
H51A H 0.5802 0.4398 0.5352 0.031 Uiso 1 1 calc R . .
C52 C 0.6536(3) 0.4473(2) 0.6376(2) 0.0273(7) Uani 1 1 d . . .
H52A H 0.6267 0.3915 0.6847 0.033 Uiso 1 1 calc R . .
C53 C 0.7211(3) 0.5004(2) 0.6577(2) 0.0249(7) Uani 1 1 d . . .
H53A H 0.7401 0.4806 0.7186 0.030 Uiso 1 1 calc R . .
C54 C 0.7606(2) 0.5821(2) 0.5889(2) 0.0200(6) Uani 1 1 d . . .
H54A H 0.8069 0.6178 0.6028 0.024 Uiso 1 1 calc R . .
C55 C 0.9884(2) 0.84807(19) 0.17870(18) 0.0156(5) Uani 1 1 d . . .
C56 C 1.0341(2) 0.9296(2) 0.1650(2) 0.0192(6) Uani 1 1 d . . .
H56A H 0.9915 0.9864 0.1402 0.023 Uiso 1 1 calc R . .
C57 C 1.1418(3) 0.9282(2) 0.1874(2) 0.0246(7) Uani 1 1 d . . .
H57A H 1.1721 0.9837 0.1791 0.029 Uiso 1 1 calc R . .
C58 C 1.2047(2) 0.8457(2) 0.2217(2) 0.0247(7) Uani 1 1 d . . .
H58A H 1.2789 0.8449 0.2355 0.030 Uiso 1 1 calc R . .
C59 C 1.1596(3) 0.7645(2) 0.2359(2) 0.0240(6) Uani 1 1 d . . .
H59A H 1.2030 0.7080 0.2597 0.029 Uiso 1 1 calc R . .
C60 C 1.0516(2) 0.7649(2) 0.2157(2) 0.0198(6) Uani 1 1 d . . .
H60A H 1.0206 0.7086 0.2269 0.024 Uiso 1 1 calc R . .
C61 C 0.8629(3) 0.83501(19) 0.04531(19) 0.0186(6) Uani 1 1 d . . .
C62 C 0.9655(3) 0.8300(2) 0.0037(2) 0.0246(7) Uani 1 1 d . . .
H62A H 1.0303 0.8373 0.0274 0.029 Uiso 1 1 calc R . .
C63 C 0.9724(3) 0.8144(2) -0.0730(2) 0.0336(8) Uani 1 1 d . . .
H63A H 1.0421 0.8107 -0.1014 0.040 Uiso 1 1 calc R . .
C64 C 0.8775(4) 0.8041(2) -0.1078(2) 0.0352(9) Uani 1 1 d . . .
H64A H 0.8826 0.7933 -0.1599 0.042 Uiso 1 1 calc R . .
C65 C 0.7758(3) 0.8093(2) -0.0673(2) 0.0320(8) Uani 1 1 d . . .
H65A H 0.7112 0.8024 -0.0917 0.038 Uiso 1 1 calc R . .
C66 C 0.7683(3) 0.8246(2) 0.0095(2) 0.0248(7) Uani 1 1 d . . .
H66A H 0.6984 0.8279 0.0375 0.030 Uiso 1 1 calc R . .
C1M C 0.3332(10) 0.5958(7) 0.6900(8) 0.085(4) Uani 0.579(3) 1 d P A 1
H1M1 H 0.2920 0.5605 0.6679 0.102 Uiso 0.579(3) 1 calc PR A 1
H1M2 H 0.3666 0.5509 0.7472 0.102 Uiso 0.579(3) 1 calc PR A 1
Cl1 Cl 0.24707(18) 0.66646(14) 0.71162(16) 0.0577(7) Uani 0.579(3) 1 d P A 1
Cl2 Cl 0.4431(2) 0.6535(2) 0.60569(18) 0.0739(8) Uani 0.579(3) 1 d P A 1
C1MA C 0.3474(5) 0.6688(5) 0.6502(4) 0.0157(13) Uiso 0.421(3) 1 d P A 2
H1M3 H 0.2682 0.6645 0.6447 0.019 Uiso 0.421(3) 1 calc PR A 2
H1M4 H 0.3548 0.6658 0.7107 0.019 Uiso 0.421(3) 1 calc PR A 2
Cl1A Cl 0.4057(10) 0.5786(8) 0.6534(8) 0.214(4) Uiso 0.421(3) 1 d P A 2
Cl2A Cl 0.3709(5) 0.7460(4) 0.5950(4) 0.126(2) Uiso 0.421(3) 1 d P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.073(2) . ?
Cu1 N1 2.093(2) . ?
Cu1 P1 2.2242(8) . ?
Cu1 P2 2.2653(8) . ?
P1 C49 1.828(3) . ?
P1 C43 1.830(3) . ?
P1 C28 1.830(3) . ?
P2 C55 1.817(3) . ?
P2 C35 1.818(3) . ?
P2 C61 1.824(3) . ?
O1 C10 1.209(4) . ?
O2 C10 1.351(4) . ?
O2 C11 1.454(4) . ?
O3 C25 1.200(4) . ?
O4 C25 1.353(4) . ?
O4 C26 1.459(4) . ?
O5 C33 1.386(3) . ?
O5 C34 1.390(3) . ?
N1 C1 1.297(4) . ?
N1 C4 1.421(4) . ?
N2 C3 1.307(4) . ?
N2 C19 1.413(4) . ?
N3 C2 1.356(4) . ?
N3 C1 1.367(4) . ?
N4 C3 1.363(4) . ?
N4 C2 1.368(4) . ?
C1 C3 1.502(4) . ?
C2 C13 1.477(4) . ?
C4 C5 1.398(4) . ?
C4 C9 1.399(4) . ?
C5 C6 1.390(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.391(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.394(4) . ?
C7 C10 1.487(4) . ?
C8 C9 1.389(4) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C11 C12 1.502(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.397(4) . ?
C13 C14 1.398(4) . ?
C14 C15 1.388(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.391(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.387(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.389(4) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.395(4) . ?
C19 C20 1.401(4) . ?
C20 C21 1.382(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.392(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.389(4) . ?
C22 C25 1.496(4) . ?
C23 C24 1.390(4) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C26 C27 1.476(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.397(4) . ?
C28 C33 1.399(4) . ?
C29 C30 1.381(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.393(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.394(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.390(4) . ?
C32 C40 1.536(4) . ?
C34 C39 1.386(4) . ?
C34 C35 1.394(4) . ?
C35 C36 1.397(4) . ?
C36 C37 1.393(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.388(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.395(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.528(4) . ?
C40 C42 1.534(4) . ?
C40 C41 1.552(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.389(4) . ?
C43 C48 1.398(4) . ?
C44 C45 1.395(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.377(5) . ?
C45 H45A 0.9500 . ?
C46 C47 1.382(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.387(4) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.398(4) . ?
C49 C54 1.402(4) . ?
C50 C51 1.396(4) . ?
C50 H50A 0.9500 . ?
C51 C52 1.382(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.397(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.392(4) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C56 1.392(4) . ?
C55 C60 1.396(4) . ?
C56 C57 1.391(4) . ?
C56 H56A 0.9500 . ?
C57 C58 1.385(5) . ?
C57 H57A 0.9500 . ?
C58 C59 1.383(5) . ?
C58 H58A 0.9500 . ?
C59 C60 1.386(4) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C66 1.395(4) . ?
C61 C62 1.397(4) . ?
C62 C63 1.396(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.389(6) . ?
C63 H63A 0.9500 . ?
C64 C65 1.378(6) . ?
C64 H64A 0.9500 . ?
C65 C66 1.394(4) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C1M Cl1 1.633(11) . ?
C1M Cl2 1.830(10) . ?
C1M H1M1 0.9900 . ?
C1M H1M2 0.9900 . ?
C1MA Cl2A 1.210(8) . ?
C1MA Cl1A 1.555(13) . ?
C1MA H1M3 0.9900 . ?
C1MA H1M4 0.9900 . ?
Cl1A Cl2A 2.447(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 82.24(9) . . ?
N2 Cu1 P1 132.25(7) . . ?
N1 Cu1 P1 111.81(7) . . ?
N2 Cu1 P2 102.57(7) . . ?
N1 Cu1 P2 108.91(7) . . ?
P1 Cu1 P2 113.90(3) . . ?
C49 P1 C43 101.90(13) . . ?
C49 P1 C28 104.50(13) . . ?
C43 P1 C28 104.10(13) . . ?
C49 P1 Cu1 114.56(10) . . ?
C43 P1 Cu1 119.46(9) . . ?
C28 P1 Cu1 110.75(9) . . ?
C55 P2 C35 105.27(13) . . ?
C55 P2 C61 104.29(13) . . ?
C35 P2 C61 105.21(13) . . ?
C55 P2 Cu1 114.15(9) . . ?
C35 P2 Cu1 110.32(9) . . ?
C61 P2 Cu1 116.63(10) . . ?
C10 O2 C11 115.9(2) . . ?
C25 O4 C26 116.9(3) . . ?
C33 O5 C34 114.9(2) . . ?
C1 N1 C4 122.3(2) . . ?
C1 N1 Cu1 109.58(18) . . ?
C4 N1 Cu1 127.84(18) . . ?
C3 N2 C19 123.4(2) . . ?
C3 N2 Cu1 109.94(18) . . ?
C19 N2 Cu1 124.28(18) . . ?
C2 N3 C1 101.7(2) . . ?
C3 N4 C2 101.9(2) . . ?
N1 C1 N3 132.7(3) . . ?
N1 C1 C3 118.7(2) . . ?
N3 C1 C3 108.6(2) . . ?
N3 C2 N4 119.9(3) . . ?
N3 C2 C13 120.2(3) . . ?
N4 C2 C13 119.9(3) . . ?
N2 C3 N4 134.1(3) . . ?
N2 C3 C1 117.9(2) . . ?
N4 C3 C1 108.0(2) . . ?
C5 C4 C9 119.6(3) . . ?
C5 C4 N1 119.0(2) . . ?
C9 C4 N1 121.2(3) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C8 119.7(3) . . ?
C6 C7 C10 121.9(3) . . ?
C8 C7 C10 118.4(3) . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C8 C9 C4 119.6(3) . . ?
C8 C9 H9A 120.2 . . ?
C4 C9 H9A 120.2 . . ?
O1 C10 O2 123.3(3) . . ?
O1 C10 C7 124.4(3) . . ?
O2 C10 C7 112.3(2) . . ?
O2 C11 C12 111.0(3) . . ?
O2 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
O2 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 119.4(3) . . ?
C18 C13 C2 120.2(3) . . ?
C14 C13 C2 120.5(3) . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C17 C18 C13 120.3(3) . . ?
C17 C18 H18A 119.9 . . ?
C13 C18 H18A 119.9 . . ?
C24 C19 C20 119.4(3) . . ?
C24 C19 N2 124.3(3) . . ?
C20 C19 N2 116.3(3) . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 C25 118.4(3) . . ?
C21 C22 C25 122.1(3) . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C23 C24 C19 119.5(3) . . ?
C23 C24 H24A 120.3 . . ?
C19 C24 H24A 120.3 . . ?
O3 C25 O4 123.9(3) . . ?
O3 C25 C22 124.1(3) . . ?
O4 C25 C22 112.0(3) . . ?
O4 C26 C27 111.3(3) . . ?
O4 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
O4 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 116.6(2) . . ?
C29 C28 P1 124.5(2) . . ?
C33 C28 P1 118.6(2) . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C29 C30 C31 121.0(3) . . ?
C29 C30 H30A 119.5 . . ?
C31 C30 H30A 119.5 . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C33 C32 C31 116.7(3) . . ?
C33 C32 C40 118.1(2) . . ?
C31 C32 C40 125.2(3) . . ?
O5 C33 C32 119.3(2) . . ?
O5 C33 C28 116.2(2) . . ?
C32 C33 C28 124.5(2) . . ?
C39 C34 O5 120.4(3) . . ?
C39 C34 C35 124.0(3) . . ?
O5 C34 C35 115.6(2) . . ?
C34 C35 C36 117.4(3) . . ?
C34 C35 P2 116.1(2) . . ?
C36 C35 P2 126.2(2) . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37A 119.7 . . ?
C36 C37 H37A 119.7 . . ?
C37 C38 C39 121.0(3) . . ?
C37 C38 H38A 119.5 . . ?
C39 C38 H38A 119.5 . . ?
C34 C39 C38 116.9(3) . . ?
C34 C39 C40 117.3(2) . . ?
C38 C39 C40 125.8(3) . . ?
C39 C40 C42 112.2(2) . . ?
C39 C40 C32 107.3(2) . . ?
C42 C40 C32 112.4(2) . . ?
C39 C40 C41 107.9(2) . . ?
C42 C40 C41 109.1(2) . . ?
C32 C40 C41 107.8(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 118.1(3) . . ?
C44 C43 P1 124.0(2) . . ?
C48 C43 P1 117.9(2) . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 H44A 119.6 . . ?
C45 C44 H44A 119.6 . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C45 C46 C47 119.7(3) . . ?
C45 C46 H46A 120.2 . . ?
C47 C46 H46A 120.2 . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C47 C48 C43 121.1(3) . . ?
C47 C48 H48A 119.5 . . ?
C43 C48 H48A 119.5 . . ?
C50 C49 C54 119.1(3) . . ?
C50 C49 P1 118.3(2) . . ?
C54 C49 P1 122.6(2) . . ?
C51 C50 C49 120.4(3) . . ?
C51 C50 H50A 119.8 . . ?
C49 C50 H50A 119.8 . . ?
C52 C51 C50 120.2(3) . . ?
C52 C51 H51A 119.9 . . ?
C50 C51 H51A 119.9 . . ?
C51 C52 C53 119.9(3) . . ?
C51 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C54 C53 C52 120.2(3) . . ?
C54 C53 H53A 119.9 . . ?
C52 C53 H53A 119.9 . . ?
C53 C54 C49 120.1(3) . . ?
C53 C54 H54A 119.9 . . ?
C49 C54 H54A 119.9 . . ?
C56 C55 C60 119.4(3) . . ?
C56 C55 P2 123.5(2) . . ?
C60 C55 P2 117.1(2) . . ?
C57 C56 C55 120.3(3) . . ?
C57 C56 H56A 119.9 . . ?
C55 C56 H56A 119.9 . . ?
C58 C57 C56 119.9(3) . . ?
C58 C57 H57A 120.0 . . ?
C56 C57 H57A 120.0 . . ?
C59 C58 C57 120.0(3) . . ?
C59 C58 H58A 120.0 . . ?
C57 C58 H58A 120.0 . . ?
C58 C59 C60 120.5(3) . . ?
C58 C59 H59A 119.8 . . ?
C60 C59 H59A 119.8 . . ?
C59 C60 C55 119.9(3) . . ?
C59 C60 H60A 120.0 . . ?
C55 C60 H60A 120.0 . . ?
C66 C61 C62 119.5(3) . . ?
C66 C61 P2 118.0(2) . . ?
C62 C61 P2 122.2(2) . . ?
C63 C62 C61 119.8(3) . . ?
C63 C62 H62A 120.1 . . ?
C61 C62 H62A 120.1 . . ?
C64 C63 C62 120.0(3) . . ?
C64 C63 H63A 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C65 C64 C63 120.7(3) . . ?
C65 C64 H64A 119.7 . . ?
C63 C64 H64A 119.7 . . ?
C64 C65 C66 119.7(3) . . ?
C64 C65 H65A 120.2 . . ?
C66 C65 H65A 120.2 . . ?
C65 C66 C61 120.4(3) . . ?
C65 C66 H66A 119.8 . . ?
C61 C66 H66A 119.8 . . ?
Cl1 C1M Cl2 113.9(6) . . ?
Cl1 C1M H1M1 108.8 . . ?
Cl2 C1M H1M1 108.8 . . ?
Cl1 C1M H1M2 108.8 . . ?
Cl2 C1M H1M2 108.8 . . ?
H1M1 C1M H1M2 107.7 . . ?
Cl2A C1MA Cl1A 124.0(7) . . ?
Cl2A C1MA H1M3 106.3 . . ?
Cl1A C1MA H1M3 106.3 . . ?
Cl2A C1MA H1M4 106.3 . . ?
Cl1A C1MA H1M4 106.3 . . ?
H1M3 C1MA H1M4 106.4 . . ?
C1MA Cl1A Cl2A 24.2(4) . . ?
C1MA Cl2A Cl1A 31.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.879
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_FO5707
_database_code_depnum_ccdc_archive 'CCDC 1432667'
_audit_update_record             
;
2015-10-22 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H40 Cu F6 N5 O P2, C3 H6 O'
_chemical_formula_sum            'C61 H46 Cu F6 N5 O2 P2'
_chemical_formula_weight         1120.51

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8088(4)
_cell_length_b                   13.5384(5)
_cell_length_c                   19.2330(7)
_cell_angle_alpha                88.555(2)
_cell_angle_beta                 71.411(2)
_cell_angle_gamma                69.456(2)
_cell_volume                     2946.03(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6909
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11717
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         26.37
_reflns_number_total             11717
_reflns_number_gt                9397
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+7.0321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11717
_refine_ls_number_parameters     706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.60040(3) 0.65230(3) 0.75043(2) 0.02042(10) Uani 1 1 d . . .
P1 P 0.51110(7) 0.52927(7) 0.78175(4) 0.02078(17) Uani 1 1 d . . .
P2 P 0.76309(7) 0.59868(6) 0.64986(4) 0.01896(17) Uani 1 1 d . . .
F1 F 0.8875(4) 0.6841(5) 1.0487(3) 0.0337(12) Uiso 0.40 1 d P A 1
F2 F 0.7110(6) 0.8017(4) 1.0689(3) 0.0312(12) Uiso 0.40 1 d P A 1
F3 F 0.7354(5) 0.6497(4) 1.1134(2) 0.0226(10) Uiso 0.40 1 d P A 1
F1A F 0.8598(6) 0.7400(6) 1.0343(3) 0.0412(13) Uiso 0.40 1 d P A 2
F2A F 0.6774(6) 0.7742(6) 1.0879(4) 0.0511(17) Uiso 0.40 1 d P A 2
F3A F 0.8044(8) 0.6254(6) 1.0978(4) 0.0629(18) Uiso 0.40 1 d P A 2
F1B F 0.8830(8) 0.6292(8) 1.0684(5) 0.0243(19) Uiso 0.20 1 d P A 3
F2B F 0.7867(12) 0.7865(9) 1.0452(6) 0.036(2) Uiso 0.20 1 d P A 3
F3B F 0.6898(9) 0.7003(9) 1.1084(5) 0.027(2) Uiso 0.20 1 d P A 3
F4 F 0.25227(19) 0.93950(18) 0.52748(12) 0.0413(5) Uani 1 1 d . . .
F5 F 0.41444(19) 0.80545(18) 0.50408(11) 0.0416(5) Uani 1 1 d . . .
F6 F 0.40685(19) 0.95792(18) 0.53874(11) 0.0414(5) Uani 1 1 d . . .
O1 O 0.76830(18) 0.40702(17) 0.71959(11) 0.0222(5) Uani 1 1 d . . .
N1 N 0.6068(2) 0.7099(2) 0.85017(13) 0.0203(5) Uani 1 1 d . . .
N2 N 0.4512(2) 0.7922(2) 0.77215(13) 0.0211(5) Uani 1 1 d . . .
N3 N 0.4651(2) 0.8539(2) 0.94551(14) 0.0227(6) Uani 1 1 d . . .
N4 N 0.3276(2) 0.9118(2) 0.88287(14) 0.0244(6) Uani 1 1 d . . .
N5 N 0.1061(3) 1.1290(2) 1.13260(17) 0.0399(8) Uani 1 1 d . . .
C1 C 0.5124(3) 0.7942(3) 0.87901(16) 0.0212(6) Uani 1 1 d . . .
C2 C 0.3575(3) 0.9179(2) 0.94347(16) 0.0221(6) Uani 1 1 d . . .
C3 C 0.4260(3) 0.8335(2) 0.83837(17) 0.0217(6) Uani 1 1 d . . .
C4 C 0.6871(3) 0.6595(3) 0.88822(17) 0.0220(6) Uani 1 1 d . . .
C5 C 0.6900(3) 0.7036(3) 0.95220(17) 0.0233(7) Uani 1 1 d . . .
H5A H 0.6348 0.7718 0.9743 0.028 Uiso 1 1 calc R . .
C6 C 0.7752(3) 0.6461(3) 0.98301(18) 0.0280(7) Uani 1 1 d . A .
C7 C 0.8558(3) 0.5467(3) 0.9524(2) 0.0360(8) Uani 1 1 d . . .
H7A H 0.9133 0.5088 0.9742 0.043 Uiso 1 1 calc R . .
C8 C 0.8520(3) 0.5028(3) 0.8891(2) 0.0358(8) Uani 1 1 d . . .
H8A H 0.9070 0.4343 0.8675 0.043 Uiso 1 1 calc R . .
C9 C 0.7687(3) 0.5582(3) 0.85744(18) 0.0275(7) Uani 1 1 d . . .
H9A H 0.7665 0.5275 0.8143 0.033 Uiso 1 1 calc R . .
C10 C 0.7786(3) 0.6943(3) 1.0512(2) 0.0332(8) Uani 1 1 d . . .
C11 C 0.2718(3) 0.9920(3) 1.00850(17) 0.0254(7) Uani 1 1 d . . .
C12 C 0.3084(3) 1.0280(3) 1.06021(18) 0.0296(7) Uani 1 1 d . . .
H12A H 0.3898 1.0060 1.0548 0.035 Uiso 1 1 calc R . .
C13 C 0.2226(3) 1.0971(3) 1.12009(19) 0.0369(9) Uani 1 1 d . . .
H13A H 0.2483 1.1235 1.1543 0.044 Uiso 1 1 calc R . .
C14 C 0.0732(3) 1.0920(3) 1.0824(2) 0.0401(9) Uani 1 1 d . . .
H14A H -0.0090 1.1132 1.0901 0.048 Uiso 1 1 calc R . .
C15 C 0.1510(3) 1.0250(3) 1.02006(18) 0.0320(8) Uani 1 1 d . . .
H15A H 0.1228 1.0020 0.9858 0.038 Uiso 1 1 calc R . .
C16 C 0.3630(3) 0.8226(2) 0.73777(17) 0.0223(6) Uani 1 1 d . . .
C17 C 0.2501(3) 0.8199(3) 0.77347(18) 0.0289(7) Uani 1 1 d . . .
H17A H 0.2288 0.8038 0.8232 0.035 Uiso 1 1 calc R . .
C18 C 0.1697(3) 0.8408(3) 0.73612(19) 0.0335(8) Uani 1 1 d . . .
H18A H 0.0935 0.8385 0.7605 0.040 Uiso 1 1 calc R . .
C19 C 0.1986(3) 0.8651(3) 0.66393(19) 0.0331(8) Uani 1 1 d . . .
H19A H 0.1433 0.8782 0.6384 0.040 Uiso 1 1 calc R . .
C20 C 0.3095(3) 0.8700(3) 0.62912(17) 0.0247(7) Uani 1 1 d . . .
C21 C 0.3924(3) 0.8472(3) 0.66538(17) 0.0227(7) Uani 1 1 d . . .
H21A H 0.4689 0.8484 0.6406 0.027 Uiso 1 1 calc R . .
C22 C 0.3449(3) 0.8936(3) 0.55079(19) 0.0319(8) Uani 1 1 d . . .
C23 C 0.5910(3) 0.4051(3) 0.81180(17) 0.0231(7) Uani 1 1 d . . .
C24 C 0.5395(3) 0.3552(3) 0.87032(18) 0.0285(7) Uani 1 1 d . . .
H24A H 0.4577 0.3875 0.8976 0.034 Uiso 1 1 calc R . .
C25 C 0.6048(3) 0.2602(3) 0.88926(19) 0.0332(8) Uani 1 1 d . . .
H25A H 0.5679 0.2276 0.9291 0.040 Uiso 1 1 calc R . .
C26 C 0.7246(3) 0.2121(3) 0.8501(2) 0.0342(8) Uani 1 1 d . . .
H26A H 0.7691 0.1462 0.8628 0.041 Uiso 1 1 calc R . .
C27 C 0.7794(3) 0.2600(3) 0.79246(18) 0.0282(7) Uani 1 1 d . . .
H27A H 0.8617 0.2283 0.7663 0.034 Uiso 1 1 calc R . .
C28 C 0.7122(3) 0.3544(3) 0.77404(16) 0.0227(7) Uani 1 1 d . . .
C29 C 0.7741(3) 0.3899(3) 0.64725(16) 0.0214(6) Uani 1 1 d . . .
C30 C 0.7727(3) 0.2975(3) 0.61917(18) 0.0273(7) Uani 1 1 d . . .
H30A H 0.7634 0.2432 0.6501 0.033 Uiso 1 1 calc R . .
C31 C 0.7853(3) 0.2853(3) 0.54533(18) 0.0290(7) Uani 1 1 d . . .
H31A H 0.7832 0.2227 0.5255 0.035 Uiso 1 1 calc R . .
C32 C 0.8008(3) 0.3636(3) 0.50028(18) 0.0279(7) Uani 1 1 d . . .
H32A H 0.8117 0.3537 0.4494 0.033 Uiso 1 1 calc R . .
C33 C 0.8006(3) 0.4570(3) 0.52889(17) 0.0229(7) Uani 1 1 d . . .
H33A H 0.8108 0.5107 0.4975 0.027 Uiso 1 1 calc R . .
C34 C 0.7854(2) 0.4724(2) 0.60381(16) 0.0186(6) Uani 1 1 d . . .
C35 C 0.4728(3) 0.4847(3) 0.70727(16) 0.0221(7) Uani 1 1 d . . .
C36 C 0.4589(3) 0.3878(3) 0.70339(18) 0.0282(7) Uani 1 1 d . . .
H36A H 0.4704 0.3408 0.7401 0.034 Uiso 1 1 calc R . .
C37 C 0.4279(3) 0.3599(3) 0.64564(19) 0.0337(8) Uani 1 1 d . . .
H37A H 0.4194 0.2933 0.6427 0.040 Uiso 1 1 calc R . .
C38 C 0.4098(3) 0.4280(3) 0.59301(18) 0.0325(8) Uani 1 1 d . . .
H38A H 0.3881 0.4085 0.5540 0.039 Uiso 1 1 calc R . .
C39 C 0.4228(3) 0.5248(3) 0.59623(18) 0.0300(8) Uani 1 1 d . . .
H39A H 0.4099 0.5719 0.5598 0.036 Uiso 1 1 calc R . .
C40 C 0.4551(3) 0.5526(3) 0.65340(17) 0.0269(7) Uani 1 1 d . . .
H40A H 0.4651 0.6186 0.6555 0.032 Uiso 1 1 calc R . .
C41 C 0.3695(3) 0.5805(3) 0.85662(17) 0.0240(7) Uani 1 1 d . . .
C42 C 0.3661(3) 0.6261(3) 0.92211(18) 0.0331(8) Uani 1 1 d . . .
H42A H 0.4376 0.6223 0.9290 0.040 Uiso 1 1 calc R . .
C43 C 0.2590(3) 0.6769(3) 0.9770(2) 0.0415(10) Uani 1 1 d . . .
H43A H 0.2574 0.7073 1.0215 0.050 Uiso 1 1 calc R . .
C44 C 0.1543(3) 0.6833(3) 0.9673(2) 0.0417(10) Uani 1 1 d . . .
H44A H 0.0810 0.7194 1.0047 0.050 Uiso 1 1 calc R . .
C45 C 0.1565(3) 0.6374(3) 0.9035(2) 0.0353(8) Uani 1 1 d . . .
H45A H 0.0847 0.6411 0.8973 0.042 Uiso 1 1 calc R . .
C46 C 0.2638(3) 0.5856(3) 0.84798(18) 0.0274(7) Uani 1 1 d . . .
H46A H 0.2648 0.5538 0.8042 0.033 Uiso 1 1 calc R . .
C47 C 0.7807(3) 0.6798(2) 0.57251(16) 0.0215(6) Uani 1 1 d . . .
C48 C 0.6887(3) 0.7179(3) 0.54274(18) 0.0267(7) Uani 1 1 d . . .
H48A H 0.6186 0.7028 0.5637 0.032 Uiso 1 1 calc R . .
C49 C 0.6995(3) 0.7773(3) 0.48303(19) 0.0322(8) Uani 1 1 d . . .
H49A H 0.6367 0.8031 0.4634 0.039 Uiso 1 1 calc R . .
C50 C 0.8018(3) 0.7992(3) 0.45169(18) 0.0320(8) Uani 1 1 d . . .
H50A H 0.8092 0.8400 0.4107 0.038 Uiso 1 1 calc R . .
C51 C 0.8927(3) 0.7615(3) 0.48052(18) 0.0307(8) Uani 1 1 d . . .
H51A H 0.9627 0.7764 0.4592 0.037 Uiso 1 1 calc R . .
C52 C 0.8827(3) 0.7019(3) 0.54037(17) 0.0261(7) Uani 1 1 d . . .
H52A H 0.9461 0.6761 0.5595 0.031 Uiso 1 1 calc R . .
C53 C 0.8976(3) 0.5754(3) 0.67225(16) 0.0220(6) Uani 1 1 d . . .
C54 C 0.9953(3) 0.4822(3) 0.64947(17) 0.0264(7) Uani 1 1 d . . .
H54A H 0.9939 0.4264 0.6212 0.032 Uiso 1 1 calc R . .
C55 C 1.0955(3) 0.4701(3) 0.6680(2) 0.0363(9) Uani 1 1 d . . .
H55A H 1.1620 0.4058 0.6527 0.044 Uiso 1 1 calc R . .
C56 C 1.0986(3) 0.5514(3) 0.7085(2) 0.0397(9) Uani 1 1 d . . .
H56A H 1.1679 0.5436 0.7197 0.048 Uiso 1 1 calc R . .
C57 C 1.0007(3) 0.6443(3) 0.73266(19) 0.0347(8) Uani 1 1 d . . .
H57A H 1.0020 0.6997 0.7613 0.042 Uiso 1 1 calc R . .
C58 C 0.9005(3) 0.6557(3) 0.71457(18) 0.0296(8) Uani 1 1 d . . .
H58A H 0.8332 0.7192 0.7313 0.036 Uiso 1 1 calc R . .
O1A O 0.9172(3) 0.8645(3) 0.27988(17) 0.0661(9) Uani 1 1 d . . .
C1A C 0.7562(6) 0.8523(6) 0.2510(3) 0.104(2) Uani 1 1 d . . .
H1AA H 0.7058 0.9057 0.2285 0.156 Uiso 1 1 calc R . .
H1AB H 0.7183 0.8617 0.3046 0.156 Uiso 1 1 calc R . .
H1AC H 0.7680 0.7814 0.2320 0.156 Uiso 1 1 calc R . .
C2A C 0.8727(4) 0.8649(4) 0.2324(2) 0.0460(10) Uani 1 1 d . . .
C3A C 0.9256(4) 0.8857(4) 0.1566(2) 0.0620(13) Uani 1 1 d . . .
H3AA H 0.9499 0.8223 0.1231 0.093 Uiso 1 1 calc R . .
H3AB H 0.9947 0.9038 0.1530 0.093 Uiso 1 1 calc R . .
H3AC H 0.8674 0.9449 0.1429 0.093 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.099(3) . ?
Cu1 N1 2.125(2) . ?
Cu1 P2 2.2472(8) . ?
Cu1 P1 2.3006(9) . ?
P1 C23 1.824(3) . ?
P1 C41 1.829(3) . ?
P1 C35 1.832(3) . ?
P2 C53 1.826(3) . ?
P2 C47 1.830(3) . ?
P2 C34 1.833(3) . ?
F1 C10 1.338(6) . ?
F2 C10 1.390(6) . ?
F3 C10 1.370(6) . ?
F1A C10 1.341(6) . ?
F2A C10 1.349(7) . ?
F3A C10 1.309(8) . ?
F1B C10 1.454(10) . ?
F2B C10 1.288(11) . ?
F3B C10 1.285(10) . ?
F4 C22 1.342(4) . ?
F5 C22 1.350(4) . ?
F6 C22 1.342(4) . ?
O1 C29 1.391(3) . ?
O1 C28 1.401(4) . ?
N1 C1 1.306(4) . ?
N1 C4 1.422(4) . ?
N2 C3 1.299(4) . ?
N2 C16 1.421(4) . ?
N3 C2 1.358(4) . ?
N3 C1 1.368(4) . ?
N4 C2 1.350(4) . ?
N4 C3 1.365(4) . ?
N5 C14 1.339(5) . ?
N5 C13 1.339(5) . ?
C1 C3 1.495(4) . ?
C2 C11 1.480(4) . ?
C4 C5 1.398(4) . ?
C4 C9 1.401(4) . ?
C5 C6 1.392(4) . ?
C6 C7 1.379(5) . ?
C6 C10 1.499(5) . ?
C7 C8 1.390(5) . ?
C8 C9 1.379(5) . ?
C11 C12 1.388(5) . ?
C11 C15 1.394(5) . ?
C12 C13 1.391(5) . ?
C14 C15 1.383(5) . ?
C16 C21 1.386(4) . ?
C16 C17 1.402(4) . ?
C17 C18 1.383(5) . ?
C18 C19 1.381(5) . ?
C19 C20 1.389(5) . ?
C20 C21 1.393(4) . ?
C20 C22 1.490(5) . ?
C23 C24 1.400(4) . ?
C23 C28 1.402(4) . ?
C24 C25 1.380(5) . ?
C25 C26 1.390(5) . ?
C26 C27 1.388(5) . ?
C27 C28 1.378(5) . ?
C29 C30 1.382(4) . ?
C29 C34 1.399(4) . ?
C30 C31 1.385(5) . ?
C31 C32 1.381(5) . ?
C32 C33 1.391(4) . ?
C33 C34 1.402(4) . ?
C35 C40 1.387(4) . ?
C35 C36 1.392(4) . ?
C36 C37 1.393(4) . ?
C37 C38 1.372(5) . ?
C38 C39 1.383(5) . ?
C39 C40 1.394(4) . ?
C41 C46 1.393(4) . ?
C41 C42 1.398(4) . ?
C42 C43 1.386(5) . ?
C43 C44 1.384(5) . ?
C44 C45 1.378(5) . ?
C45 C46 1.395(5) . ?
C47 C52 1.389(4) . ?
C47 C48 1.405(4) . ?
C48 C49 1.384(5) . ?
C49 C50 1.389(5) . ?
C50 C51 1.379(5) . ?
C51 C52 1.386(5) . ?
C53 C54 1.386(4) . ?
C53 C58 1.393(4) . ?
C54 C55 1.394(4) . ?
C55 C56 1.383(5) . ?
C56 C57 1.387(5) . ?
C57 C58 1.390(5) . ?
O1A C2A 1.220(5) . ?
C1A C2A 1.489(7) . ?
C2A C3A 1.466(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
N2 Cu1 N1 82.32(10) . . ?
N2 Cu1 P2 128.53(7) . . ?
N1 Cu1 P2 120.26(7) . . ?
N2 Cu1 P1 100.35(7) . . ?
N1 Cu1 P1 106.05(7) . . ?
P2 Cu1 P1 113.85(3) . . ?
C23 P1 C41 103.64(15) . . ?
C23 P1 C35 102.96(15) . . ?
C41 P1 C35 103.31(14) . . ?
C23 P1 Cu1 118.29(10) . . ?
C41 P1 Cu1 113.00(11) . . ?
C35 P1 Cu1 113.95(10) . . ?
C53 P2 C47 102.45(14) . . ?
C53 P2 C34 105.12(14) . . ?
C47 P2 C34 101.70(13) . . ?
C53 P2 Cu1 112.15(10) . . ?
C47 P2 Cu1 121.41(10) . . ?
C34 P2 Cu1 112.29(9) . . ?
C29 O1 C28 118.9(2) . . ?
C1 N1 C4 122.7(3) . . ?
C1 N1 Cu1 108.86(19) . . ?
C4 N1 Cu1 127.7(2) . . ?
C3 N2 C16 119.3(3) . . ?
C3 N2 Cu1 108.5(2) . . ?
C16 N2 Cu1 128.6(2) . . ?
C2 N3 C1 101.9(3) . . ?
C2 N4 C3 101.8(3) . . ?
C14 N5 C13 116.3(3) . . ?
N1 C1 N3 133.3(3) . . ?
N1 C1 C3 118.6(3) . . ?
N3 C1 C3 107.8(3) . . ?
N4 C2 N3 120.0(3) . . ?
N4 C2 C11 120.0(3) . . ?
N3 C2 C11 120.0(3) . . ?
N2 C3 N4 131.2(3) . . ?
N2 C3 C1 120.3(3) . . ?
N4 C3 C1 108.4(3) . . ?
C5 C4 C9 119.2(3) . . ?
C5 C4 N1 125.0(3) . . ?
C9 C4 N1 115.8(3) . . ?
C6 C5 C4 119.0(3) . . ?
C7 C6 C5 121.7(3) . . ?
C7 C6 C10 119.5(3) . . ?
C5 C6 C10 118.7(3) . . ?
C6 C7 C8 119.1(3) . . ?
C9 C8 C7 120.3(3) . . ?
C8 C9 C4 120.7(3) . . ?
F3B C10 F2B 108.5(8) . . ?
F3B C10 F3A 66.0(6) . . ?
F2B C10 F3A 129.6(6) . . ?
F3B C10 F1 127.8(6) . . ?
F2B C10 F1 72.1(6) . . ?
F3A C10 F1 74.6(5) . . ?
F3B C10 F1A 134.6(6) . . ?
F2B C10 F1A 39.3(5) . . ?
F3A C10 F1A 106.9(5) . . ?
F1 C10 F1A 34.7(3) . . ?
F3B C10 F2A 46.7(5) . . ?
F2B C10 F2A 66.4(6) . . ?
F3A C10 F2A 108.0(5) . . ?
F1 C10 F2A 126.3(5) . . ?
F1A C10 F2A 103.6(5) . . ?
F3B C10 F3 32.9(5) . . ?
F2B C10 F3 129.2(6) . . ?
F3A C10 F3 33.8(3) . . ?
F1 C10 F3 105.1(4) . . ?
F1A C10 F3 130.9(4) . . ?
F2A C10 F3 78.3(4) . . ?
F3B C10 F2 74.2(6) . . ?
F2B C10 F2 38.1(5) . . ?
F3A C10 F2 126.1(5) . . ?
F1 C10 F2 105.9(4) . . ?
F1A C10 F2 76.7(4) . . ?
F2A C10 F2 28.7(3) . . ?
F3 C10 F2 103.4(4) . . ?
F3B C10 F1B 105.9(7) . . ?
F2B C10 F1B 104.6(7) . . ?
F3A C10 F1B 42.2(5) . . ?
F1 C10 F1B 34.6(4) . . ?
F1A C10 F1B 69.3(5) . . ?
F2A C10 F1B 135.0(5) . . ?
F3 C10 F1B 75.6(5) . . ?
F2 C10 F1B 130.7(5) . . ?
F3B C10 C6 112.8(5) . . ?
F2B C10 C6 114.2(5) . . ?
F3A C10 C6 113.3(4) . . ?
F1 C10 C6 113.6(4) . . ?
F1A C10 C6 110.8(4) . . ?
F2A C10 C6 113.6(4) . . ?
F3 C10 C6 112.9(3) . . ?
F2 C10 C6 114.9(3) . . ?
F1B C10 C6 110.1(5) . . ?
C12 C11 C15 118.4(3) . . ?
C12 C11 C2 121.6(3) . . ?
C15 C11 C2 120.1(3) . . ?
C11 C12 C13 118.3(3) . . ?
N5 C13 C12 124.3(3) . . ?
N5 C14 C15 124.2(4) . . ?
C14 C15 C11 118.6(3) . . ?
C21 C16 C17 119.4(3) . . ?
C21 C16 N2 119.1(3) . . ?
C17 C16 N2 121.3(3) . . ?
C18 C17 C16 119.9(3) . . ?
C19 C18 C17 121.0(3) . . ?
C18 C19 C20 119.1(3) . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 C22 120.7(3) . . ?
C21 C20 C22 118.5(3) . . ?
C16 C21 C20 119.9(3) . . ?
F4 C22 F6 106.9(3) . . ?
F4 C22 F5 105.8(3) . . ?
F6 C22 F5 105.7(3) . . ?
F4 C22 C20 113.0(3) . . ?
F6 C22 C20 112.5(3) . . ?
F5 C22 C20 112.4(3) . . ?
C24 C23 C28 116.8(3) . . ?
C24 C23 P1 124.4(3) . . ?
C28 C23 P1 118.8(2) . . ?
C25 C24 C23 121.4(3) . . ?
C24 C25 C26 120.0(3) . . ?
C27 C26 C25 120.4(3) . . ?
C28 C27 C26 118.6(3) . . ?
C27 C28 O1 119.0(3) . . ?
C27 C28 C23 122.8(3) . . ?
O1 C28 C23 118.0(3) . . ?
C30 C29 O1 123.2(3) . . ?
C30 C29 C34 122.2(3) . . ?
O1 C29 C34 114.7(3) . . ?
C29 C30 C31 119.0(3) . . ?
C32 C31 C30 120.4(3) . . ?
C31 C32 C33 120.5(3) . . ?
C32 C33 C34 120.3(3) . . ?
C29 C34 C33 117.6(3) . . ?
C29 C34 P2 118.2(2) . . ?
C33 C34 P2 123.8(2) . . ?
C40 C35 C36 119.3(3) . . ?
C40 C35 P1 117.6(2) . . ?
C36 C35 P1 123.1(2) . . ?
C35 C36 C37 119.9(3) . . ?
C38 C37 C36 120.3(3) . . ?
C37 C38 C39 120.5(3) . . ?
C38 C39 C40 119.4(3) . . ?
C35 C40 C39 120.6(3) . . ?
C46 C41 C42 119.0(3) . . ?
C46 C41 P1 122.4(2) . . ?
C42 C41 P1 118.3(2) . . ?
C43 C42 C41 120.4(3) . . ?
C44 C43 C42 120.2(3) . . ?
C45 C44 C43 120.0(3) . . ?
C44 C45 C46 120.3(3) . . ?
C41 C46 C45 120.1(3) . . ?
C52 C47 C48 118.7(3) . . ?
C52 C47 P2 122.9(2) . . ?
C48 C47 P2 118.4(2) . . ?
C49 C48 C47 120.3(3) . . ?
C48 C49 C50 120.3(3) . . ?
C51 C50 C49 119.5(3) . . ?
C50 C51 C52 120.6(3) . . ?
C51 C52 C47 120.5(3) . . ?
C54 C53 C58 119.1(3) . . ?
C54 C53 P2 123.2(2) . . ?
C58 C53 P2 117.7(2) . . ?
C53 C54 C55 120.1(3) . . ?
C56 C55 C54 120.3(3) . . ?
C55 C56 C57 120.1(3) . . ?
C56 C57 C58 119.4(3) . . ?
C57 C58 C53 120.9(3) . . ?
O1A C2A C3A 122.2(4) . . ?
O1A C2A C1A 120.7(4) . . ?
C3A C2A C1A 116.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.071

# SQUEEZE RESULTS (Version =  50315)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 406 83 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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data_FO5727
_database_code_depnum_ccdc_archive 'CCDC 1432668'
_audit_update_record             
;
2015-10-22 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H44 Cu F6 N5 O P2'
_chemical_formula_sum            'C61 H44 Cu F6 N5 O P2'
_chemical_formula_weight         1102.49

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.7550(1)
_cell_length_b                   19.8468(3)
_cell_length_c                   22.9847(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.928(1)
_cell_angle_gamma                90
_cell_volume                     5265.07(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7203
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35568
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         27.44
_reflns_number_total             11970
_reflns_number_gt                10217
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0296P)²+10.7914P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11970
_refine_ls_number_parameters     859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1113
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.41015(2) 0.458997(14) 0.282668(12) 0.01492(7) Uani 1 1 d . . .
P1 P 0.51184(5) 0.49009(3) 0.21380(3) 0.01496(12) Uani 1 1 d . . .
P2 P 0.32345(5) 0.54273(3) 0.32646(3) 0.01441(12) Uani 1 1 d . . .
F1 F 0.0144(4) 0.4832(2) 0.06874(18) 0.0470(13) Uiso 0.514(8) 1 d P A 1
F2 F -0.0742(4) 0.3911(3) 0.0510(2) 0.0656(17) Uiso 0.514(8) 1 d P A 1
F3 F 0.1060(4) 0.3888(3) 0.0583(2) 0.0417(13) Uiso 0.514(8) 1 d P A 1
F1A F -0.0362(6) 0.4586(3) 0.0610(2) 0.0648(17) Uiso 0.486(8) 1 d P A 2
F2A F -0.0506(4) 0.3538(3) 0.0527(2) 0.0538(15) Uiso 0.486(8) 1 d P A 2
F3A F 0.1207(4) 0.4074(3) 0.0569(2) 0.0355(12) Uiso 0.486(8) 1 d P A 2
F4 F 0.9074(2) 0.33496(11) 0.54299(11) 0.0743(8) Uani 1 1 d . . .
F5 F 0.9082(2) 0.28077(12) 0.46385(12) 0.0709(8) Uani 1 1 d . . .
F6 F 0.77246(14) 0.26512(9) 0.51092(8) 0.0412(5) Uani 1 1 d . . .
O1 O 0.52141(13) 0.60616(8) 0.29348(7) 0.0153(3) Uani 1 1 d . . .
N1 N 0.28338(16) 0.38329(10) 0.27286(8) 0.0159(4) Uani 1 1 d . . .
N2 N 0.49733(16) 0.39226(10) 0.34757(8) 0.0154(4) Uani 1 1 d . . .
N3 N 0.25826(17) 0.28081(10) 0.32759(9) 0.0176(4) Uani 1 1 d . . .
N4 N 0.44296(17) 0.28532(10) 0.38812(9) 0.0178(4) Uani 1 1 d . . .
N5 N 0.2722(2) 0.06720(12) 0.45217(11) 0.0327(5) Uani 1 1 d . . .
C1 C 0.31396(19) 0.33677(12) 0.31259(10) 0.0165(4) Uani 1 1 d . . .
C2 C 0.3385(2) 0.25368(12) 0.37102(10) 0.0175(5) Uani 1 1 d . . .
C3 C 0.43155(19) 0.33973(12) 0.35168(10) 0.0154(4) Uani 1 1 d . . .
C4 C 0.1682(2) 0.38459(11) 0.24001(11) 0.0177(5) Uani 1 1 d . . .
C5 C 0.1510(2) 0.39654(13) 0.17949(11) 0.0230(5) Uani 1 1 d . . .
H5 H 0.214(3) 0.3996(16) 0.1610(14) 0.035(9) Uiso 1 1 d . . .
C6 C 0.0391(2) 0.39941(14) 0.14635(13) 0.0293(6) Uani 1 1 d . A .
C7 C -0.0563(2) 0.39336(14) 0.17366(14) 0.0306(6) Uani 1 1 d . . .
H7 H -0.133(3) 0.3968(17) 0.1508(15) 0.043(9) Uiso 1 1 d . . .
C8 C -0.0387(2) 0.38254(14) 0.23419(14) 0.0302(6) Uani 1 1 d . . .
H8 H -0.104(3) 0.3771(16) 0.2523(14) 0.034(9) Uiso 1 1 d . . .
C9 C 0.0726(2) 0.37730(13) 0.26759(12) 0.0234(5) Uani 1 1 d . . .
H9 H 0.082(2) 0.3693(15) 0.3085(14) 0.025(7) Uiso 1 1 d . . .
C10 C 0.0216(3) 0.4098(2) 0.08059(15) 0.0488(9) Uani 1 1 d . . .
C11 C 0.3155(2) 0.19010(12) 0.39976(11) 0.0197(5) Uani 1 1 d . . .
C12 C 0.3892(2) 0.16649(14) 0.45030(12) 0.0258(5) Uani 1 1 d . . .
H12 H 0.454(3) 0.1916(16) 0.4682(14) 0.032(8) Uiso 1 1 d . . .
C13 C 0.3637(3) 0.10542(15) 0.47432(13) 0.0316(6) Uani 1 1 d . . .
H13 H 0.411(3) 0.0879(17) 0.5084(15) 0.037(9) Uiso 1 1 d . . .
C14 C 0.2026(3) 0.09054(15) 0.40348(14) 0.0342(7) Uani 1 1 d . . .
H14 H 0.133(3) 0.0631(18) 0.3885(15) 0.042(9) Uiso 1 1 d . . .
C15 C 0.2197(2) 0.15085(14) 0.37604(13) 0.0280(6) Uani 1 1 d . . .
H15 H 0.169(3) 0.1657(17) 0.3406(15) 0.041(9) Uiso 1 1 d . . .
C16 C 0.60475(19) 0.40181(12) 0.38630(10) 0.0153(4) Uani 1 1 d . . .
C17 C 0.6686(2) 0.35109(12) 0.41989(11) 0.0180(5) Uani 1 1 d . . .
H17 H 0.642(2) 0.3063(14) 0.4164(12) 0.019(7) Uiso 1 1 d . . .
C18 C 0.77098(19) 0.36769(12) 0.45869(11) 0.0186(5) Uani 1 1 d . . .
C19 C 0.8111(2) 0.43349(13) 0.46526(11) 0.0204(5) Uani 1 1 d . . .
H19 H 0.876(2) 0.4429(14) 0.4909(13) 0.021(7) Uiso 1 1 d . . .
C20 C 0.7491(2) 0.48360(13) 0.43052(12) 0.0226(5) Uani 1 1 d . . .
H20 H 0.775(3) 0.5280(16) 0.4340(13) 0.025(8) Uiso 1 1 d . . .
C21 C 0.6477(2) 0.46775(12) 0.39138(11) 0.0191(5) Uani 1 1 d . . .
H21 H 0.605(2) 0.5035(15) 0.3709(12) 0.020(7) Uiso 1 1 d . . .
C22 C 0.8390(2) 0.31242(14) 0.49375(13) 0.0279(6) Uani 1 1 d . . .
C23 C 0.64102(19) 0.54030(12) 0.24367(10) 0.0163(4) Uani 1 1 d . . .
C24 C 0.7515(2) 0.52536(13) 0.23311(11) 0.0215(5) Uani 1 1 d . . .
H24 H 0.763(3) 0.4901(17) 0.2048(14) 0.035(9) Uiso 1 1 d . . .
C25 C 0.8473(2) 0.56105(15) 0.26184(12) 0.0263(6) Uani 1 1 d . . .
H25 H 0.920(3) 0.5510(16) 0.2544(14) 0.032(8) Uiso 1 1 d . . .
C26 C 0.8355(2) 0.61199(14) 0.30153(11) 0.0231(5) Uani 1 1 d . . .
H26 H 0.900(2) 0.6367(14) 0.3196(13) 0.022(7) Uiso 1 1 d . . .
C27 C 0.72633(19) 0.62926(12) 0.31296(10) 0.0170(4) Uani 1 1 d . . .
C28 C 0.63244(18) 0.59215(12) 0.28337(10) 0.0151(4) Uani 1 1 d . . .
C29 C 0.51636(19) 0.62475(11) 0.35116(10) 0.0146(4) Uani 1 1 d . . .
C30 C 0.60362(19) 0.66505(11) 0.38326(10) 0.0161(4) Uani 1 1 d . . .
C31 C 0.5911(2) 0.68319(12) 0.44021(11) 0.0195(5) Uani 1 1 d . . .
H31 H 0.646(2) 0.7126(14) 0.4636(12) 0.019(7) Uiso 1 1 d . . .
C32 C 0.4978(2) 0.66009(13) 0.46423(11) 0.0217(5) Uani 1 1 d . . .
H32 H 0.492(2) 0.6737(13) 0.5032(12) 0.017(7) Uiso 1 1 d . . .
C33 C 0.4148(2) 0.61790(12) 0.43162(11) 0.0191(5) Uani 1 1 d . . .
H33 H 0.349(2) 0.6020(14) 0.4492(13) 0.023(7) Uiso 1 1 d . . .
C34 C 0.42247(19) 0.59989(11) 0.37378(10) 0.0159(4) Uani 1 1 d . . .
C35 C 0.7025(2) 0.68733(12) 0.35278(11) 0.0187(5) Uani 1 1 d . . .
C36 C 0.6622(2) 0.74824(14) 0.31247(13) 0.0254(5) Uani 1 1 d . . .
H36C H 0.723(2) 0.7599(14) 0.2939(13) 0.021(7) Uiso 1 1 d . . .
H36B H 0.646(3) 0.7848(16) 0.3367(13) 0.027(8) Uiso 1 1 d . . .
H36A H 0.591(3) 0.7378(16) 0.2825(14) 0.032(8) Uiso 1 1 d . . .
C37 C 0.8108(2) 0.70721(15) 0.39789(12) 0.0260(5) Uani 1 1 d . . .
H37C H 0.873(3) 0.7225(16) 0.3780(14) 0.032(8) Uiso 1 1 d . . .
H37B H 0.839(3) 0.6691(17) 0.4238(15) 0.038(9) Uiso 1 1 d . . .
H37A H 0.794(3) 0.7448(18) 0.4232(15) 0.039(9) Uiso 1 1 d . . .
C38 C 0.4307(2) 0.54121(12) 0.15372(10) 0.0174(4) Uani 1 1 d . . .
C39 C 0.3506(2) 0.50915(14) 0.10963(11) 0.0226(5) Uani 1 1 d . . .
H39 H 0.346(3) 0.4609(16) 0.1086(13) 0.027(8) Uiso 1 1 d . . .
C40 C 0.2782(2) 0.54619(14) 0.06643(12) 0.0263(5) Uani 1 1 d . . .
H40 H 0.227(3) 0.5224(15) 0.0367(13) 0.026(8) Uiso 1 1 d . . .
C41 C 0.2845(2) 0.61571(15) 0.06746(12) 0.0279(6) Uani 1 1 d . . .
H41 H 0.236(3) 0.6396(16) 0.0406(14) 0.028(8) Uiso 1 1 d . . .
C42 C 0.3642(3) 0.64800(14) 0.11050(13) 0.0301(6) Uani 1 1 d . . .
H42 H 0.371(3) 0.6970(17) 0.1114(14) 0.034(8) Uiso 1 1 d . . .
C43 C 0.4375(2) 0.61100(13) 0.15325(11) 0.0241(5) Uani 1 1 d . . .
H43 H 0.493(3) 0.6334(15) 0.1821(13) 0.028(8) Uiso 1 1 d . . .
C44 C 0.56981(19) 0.42148(12) 0.17501(11) 0.0186(5) Uani 1 1 d . . .
C45 C 0.5854(2) 0.35923(13) 0.20297(13) 0.0272(6) Uani 1 1 d . . .
H45 H 0.565(3) 0.3539(16) 0.2416(15) 0.034(9) Uiso 1 1 d . . .
C46 C 0.6278(3) 0.30460(15) 0.17569(16) 0.0367(7) Uani 1 1 d . . .
H46 H 0.638(3) 0.2601(19) 0.1950(15) 0.044(10) Uiso 1 1 d . . .
C47 C 0.6527(2) 0.31208(17) 0.11964(15) 0.0375(7) Uani 1 1 d . . .
H47 H 0.680(3) 0.2735(18) 0.1006(15) 0.044(10) Uiso 1 1 d . . .
C48 C 0.6382(2) 0.37363(18) 0.09117(13) 0.0346(7) Uani 1 1 d . . .
H48 H 0.657(3) 0.3835(18) 0.0521(16) 0.047(10) Uiso 1 1 d . . .
C49 C 0.5975(2) 0.42896(15) 0.11859(12) 0.0264(6) Uani 1 1 d . . .
H49 H 0.591(3) 0.4706(16) 0.1011(13) 0.025(8) Uiso 1 1 d . . .
C50 C 0.22402(19) 0.60105(12) 0.28102(11) 0.0195(5) Uani 1 1 d . . .
C51 C 0.1872(2) 0.58826(17) 0.22093(12) 0.0301(6) Uani 1 1 d . . .
H51 H 0.215(3) 0.5503(16) 0.2032(13) 0.026(8) Uiso 1 1 d . . .
C52 C 0.1108(3) 0.6331(2) 0.18604(15) 0.0434(8) Uani 1 1 d . . .
H52 H 0.087(3) 0.6216(19) 0.1433(17) 0.053(11) Uiso 1 1 d . . .
C53 C 0.0717(3) 0.68986(18) 0.21128(18) 0.0468(9) Uani 1 1 d . . .
H53 H 0.020(3) 0.720(2) 0.1874(17) 0.056(11) Uiso 1 1 d . . .
C54 C 0.1066(3) 0.70246(16) 0.27124(17) 0.0412(8) Uani 1 1 d . . .
H54 H 0.081(3) 0.741(2) 0.2915(16) 0.051(11) Uiso 1 1 d . . .
C55 C 0.1831(2) 0.65831(14) 0.30590(14) 0.0295(6) Uani 1 1 d . . .
H55 H 0.208(3) 0.6663(16) 0.3478(15) 0.033(8) Uiso 1 1 d . . .
C56 C 0.2353(2) 0.50465(12) 0.37532(10) 0.0168(4) Uani 1 1 d . . .
C57 C 0.2878(2) 0.45641(13) 0.41622(11) 0.0220(5) Uani 1 1 d . . .
H57 H 0.370(3) 0.4516(15) 0.4235(13) 0.025(7) Uiso 1 1 d . . .
C58 C 0.2206(2) 0.41626(14) 0.44593(12) 0.0273(6) Uani 1 1 d . . .
H58 H 0.258(3) 0.3835(16) 0.4721(14) 0.028(8) Uiso 1 1 d . . .
C59 C 0.1010(2) 0.42438(14) 0.43593(12) 0.0284(6) Uani 1 1 d . . .
H59 H 0.055(3) 0.3947(17) 0.4548(15) 0.040(9) Uiso 1 1 d . . .
C60 C 0.0488(2) 0.47307(15) 0.39692(12) 0.0276(6) Uani 1 1 d . . .
H60 H -0.034(3) 0.4794(15) 0.3901(13) 0.025(7) Uiso 1 1 d . . .
C61 C 0.1160(2) 0.51304(13) 0.36655(11) 0.0217(5) Uani 1 1 d . . .
H61 H 0.077(3) 0.5473(15) 0.3386(13) 0.027(8) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.0981(19) . ?
Cu1 N2 2.1096(19) . ?
Cu1 P1 2.2433(6) . ?
Cu1 P2 2.2809(6) . ?
P1 C44 1.829(2) . ?
P1 C38 1.830(2) . ?
P1 C23 1.837(2) . ?
P2 C50 1.826(2) . ?
P2 C34 1.829(2) . ?
P2 C56 1.829(2) . ?
F1 C10 1.482(6) . ?
F2 C10 1.256(6) . ?
F3 C10 1.270(6) . ?
F1A C10 1.219(6) . ?
F2A C10 1.468(6) . ?
F3A C10 1.377(6) . ?
F4 C22 1.335(3) . ?
F5 C22 1.319(3) . ?
F6 C22 1.329(3) . ?
O1 C29 1.388(3) . ?
O1 C28 1.396(3) . ?
N1 C1 1.300(3) . ?
N1 C4 1.420(3) . ?
N2 C3 1.312(3) . ?
N2 C16 1.413(3) . ?
N3 C2 1.349(3) . ?
N3 C1 1.366(3) . ?
N4 C3 1.358(3) . ?
N4 C2 1.369(3) . ?
N5 C13 1.336(4) . ?
N5 C14 1.338(4) . ?
C1 C3 1.500(3) . ?
C2 C11 1.473(3) . ?
C4 C5 1.388(3) . ?
C4 C9 1.398(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.92(3) . ?
C6 C7 1.391(4) . ?
C6 C10 1.500(4) . ?
C7 C8 1.384(4) . ?
C7 H7 0.96(3) . ?
C8 C9 1.390(4) . ?
C8 H8 0.95(3) . ?
C9 H9 0.94(3) . ?
C11 C15 1.392(4) . ?
C11 C12 1.392(3) . ?
C12 C13 1.388(4) . ?
C12 H12 0.94(3) . ?
C13 H13 0.94(3) . ?
C14 C15 1.385(4) . ?
C14 H14 0.99(3) . ?
C15 H15 0.96(3) . ?
C16 C17 1.398(3) . ?
C16 C21 1.399(3) . ?
C17 C18 1.394(3) . ?
C17 H17 0.94(3) . ?
C18 C19 1.387(3) . ?
C18 C22 1.499(3) . ?
C19 C20 1.392(4) . ?
C19 H19 0.89(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.93(3) . ?
C21 H21 0.94(3) . ?
C23 C28 1.392(3) . ?
C23 C24 1.398(3) . ?
C24 C25 1.387(4) . ?
C24 H24 0.98(3) . ?
C25 C26 1.386(4) . ?
C25 H25 0.93(3) . ?
C26 C27 1.400(3) . ?
C26 H26 0.93(3) . ?
C27 C28 1.392(3) . ?
C27 C35 1.530(3) . ?
C29 C30 1.396(3) . ?
C29 C34 1.396(3) . ?
C30 C31 1.392(3) . ?
C30 C35 1.532(3) . ?
C31 C32 1.395(3) . ?
C31 H31 0.96(3) . ?
C32 C33 1.392(3) . ?
C32 H32 0.95(3) . ?
C33 C34 1.396(3) . ?
C33 H33 0.99(3) . ?
C35 C37 1.534(3) . ?
C35 C36 1.542(3) . ?
C36 H36C 0.93(3) . ?
C36 H36B 0.96(3) . ?
C36 H36A 1.00(3) . ?
C37 H37C 0.98(3) . ?
C37 H37B 0.98(3) . ?
C37 H37A 0.99(3) . ?
C38 C43 1.388(4) . ?
C38 C39 1.399(3) . ?
C39 C40 1.389(4) . ?
C39 H39 0.96(3) . ?
C40 C41 1.382(4) . ?
C40 H40 0.95(3) . ?
C41 C42 1.384(4) . ?
C41 H41 0.89(3) . ?
C42 C43 1.388(4) . ?
C42 H42 0.98(3) . ?
C43 H43 0.95(3) . ?
C44 C45 1.389(4) . ?
C44 C49 1.403(4) . ?
C45 C46 1.391(4) . ?
C45 H45 0.97(3) . ?
C46 C47 1.382(5) . ?
C46 H46 0.99(4) . ?
C47 C48 1.381(5) . ?
C47 H47 0.97(4) . ?
C48 C49 1.395(4) . ?
C48 H48 0.98(4) . ?
C49 H49 0.92(3) . ?
C50 C51 1.390(4) . ?
C50 C55 1.398(4) . ?
C51 C52 1.403(4) . ?
C51 H51 0.95(3) . ?
C52 C53 1.385(6) . ?
C52 H52 1.00(4) . ?
C53 C54 1.384(5) . ?
C53 H53 0.95(4) . ?
C54 C55 1.393(4) . ?
C54 H54 0.98(4) . ?
C55 H55 0.96(3) . ?
C56 C61 1.389(3) . ?
C56 C57 1.400(3) . ?
C57 C58 1.389(4) . ?
C57 H57 0.96(3) . ?
C58 C59 1.391(4) . ?
C58 H58 0.94(3) . ?
C59 C60 1.380(4) . ?
C59 H59 0.96(3) . ?
C60 C61 1.396(4) . ?
C60 H60 0.96(3) . ?
C61 H61 0.99(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 82.31(7) . . ?
N1 Cu1 P1 125.72(6) . . ?
N2 Cu1 P1 114.79(5) . . ?
N1 Cu1 P2 101.63(6) . . ?
N2 Cu1 P2 110.07(5) . . ?
P1 Cu1 P2 116.96(2) . . ?
C44 P1 C38 103.54(11) . . ?
C44 P1 C23 103.18(11) . . ?
C38 P1 C23 104.89(11) . . ?
C44 P1 Cu1 115.91(8) . . ?
C38 P1 Cu1 114.44(8) . . ?
C23 P1 Cu1 113.51(7) . . ?
C50 P2 C34 102.31(11) . . ?
C50 P2 C56 103.74(11) . . ?
C34 P2 C56 105.17(10) . . ?
C50 P2 Cu1 120.05(9) . . ?
C34 P2 Cu1 115.29(8) . . ?
C56 P2 Cu1 108.80(8) . . ?
C29 O1 C28 114.98(17) . . ?
C1 N1 C4 119.7(2) . . ?
C1 N1 Cu1 109.68(15) . . ?
C4 N1 Cu1 129.08(15) . . ?
C3 N2 C16 122.0(2) . . ?
C3 N2 Cu1 109.62(15) . . ?
C16 N2 Cu1 128.14(15) . . ?
C2 N3 C1 102.13(19) . . ?
C3 N4 C2 102.09(19) . . ?
C13 N5 C14 116.3(2) . . ?
N1 C1 N3 132.3(2) . . ?
N1 C1 C3 119.6(2) . . ?
N3 C1 C3 108.18(19) . . ?
N3 C2 N4 119.5(2) . . ?
N3 C2 C11 120.8(2) . . ?
N4 C2 C11 119.7(2) . . ?
N2 C3 N4 133.3(2) . . ?
N2 C3 C1 118.5(2) . . ?
N4 C3 C1 108.08(19) . . ?
C5 C4 C9 119.7(2) . . ?
C5 C4 N1 118.6(2) . . ?
C9 C4 N1 121.6(2) . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120(2) . . ?
C6 C5 H5 120(2) . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 C10 119.5(3) . . ?
C7 C6 C10 119.9(3) . . ?
C8 C7 C6 119.2(2) . . ?
C8 C7 H7 121(2) . . ?
C6 C7 H7 120(2) . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119(2) . . ?
C9 C8 H8 120(2) . . ?
C8 C9 C4 119.7(3) . . ?
C8 C9 H9 119.2(18) . . ?
C4 C9 H9 121.1(18) . . ?
F1A C10 F2 69.8(4) . . ?
F1A C10 F3 122.4(5) . . ?
F2 C10 F3 111.9(4) . . ?
F1A C10 F3A 109.6(4) . . ?
F2 C10 F3A 121.0(4) . . ?
F3 C10 F3A 17.3(3) . . ?
F1A C10 F2A 101.8(4) . . ?
F2 C10 F2A 32.5(3) . . ?
F3 C10 F2A 90.4(4) . . ?
F3A C10 F2A 105.3(4) . . ?
F1A C10 F1 30.9(3) . . ?
F2 C10 F1 100.1(4) . . ?
F3 C10 F1 105.7(4) . . ?
F3A C10 F1 89.1(4) . . ?
F2A C10 F1 130.9(3) . . ?
F1A C10 C6 116.2(4) . . ?
F2 C10 C6 116.3(4) . . ?
F3 C10 C6 113.1(3) . . ?
F3A C10 C6 115.4(3) . . ?
F2A C10 C6 107.0(3) . . ?
F1 C10 C6 108.2(3) . . ?
C15 C11 C12 117.9(2) . . ?
C15 C11 C2 120.5(2) . . ?
C12 C11 C2 121.6(2) . . ?
C13 C12 C11 118.6(2) . . ?
C13 C12 H12 120.5(19) . . ?
C11 C12 H12 120.9(19) . . ?
N5 C13 C12 124.3(3) . . ?
N5 C13 H13 115(2) . . ?
C12 C13 H13 121(2) . . ?
N5 C14 C15 124.2(3) . . ?
N5 C14 H14 116(2) . . ?
C15 C14 H14 120(2) . . ?
C14 C15 C11 118.8(3) . . ?
C14 C15 H15 122(2) . . ?
C11 C15 H15 119(2) . . ?
C17 C16 C21 118.7(2) . . ?
C17 C16 N2 125.0(2) . . ?
C21 C16 N2 116.3(2) . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 H17 120.8(17) . . ?
C16 C17 H17 119.8(17) . . ?
C19 C18 C17 121.8(2) . . ?
C19 C18 C22 119.7(2) . . ?
C17 C18 C22 118.6(2) . . ?
C18 C19 C20 118.7(2) . . ?
C18 C19 H19 120.0(19) . . ?
C20 C19 H19 121.3(19) . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 120.1(18) . . ?
C19 C20 H20 119.7(18) . . ?
C20 C21 C16 121.2(2) . . ?
C20 C21 H21 117.8(17) . . ?
C16 C21 H21 120.7(17) . . ?
F5 C22 F6 105.9(2) . . ?
F5 C22 F4 105.7(3) . . ?
F6 C22 F4 106.2(2) . . ?
F5 C22 C18 112.8(2) . . ?
F6 C22 C18 113.1(2) . . ?
F4 C22 C18 112.6(2) . . ?
C28 C23 C24 117.1(2) . . ?
C28 C23 P1 119.24(17) . . ?
C24 C23 P1 123.34(19) . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 118.3(19) . . ?
C23 C24 H24 121.3(19) . . ?
C26 C25 C24 120.8(2) . . ?
C26 C25 H25 119(2) . . ?
C24 C25 H25 120(2) . . ?
C25 C26 C27 120.8(2) . . ?
C25 C26 H26 120.0(18) . . ?
C27 C26 H26 119.1(17) . . ?
C28 C27 C26 116.6(2) . . ?
C28 C27 C35 118.2(2) . . ?
C26 C27 C35 125.1(2) . . ?
C23 C28 C27 124.2(2) . . ?
C23 C28 O1 116.27(19) . . ?
C27 C28 O1 119.5(2) . . ?
O1 C29 C30 119.8(2) . . ?
O1 C29 C34 116.21(19) . . ?
C30 C29 C34 124.0(2) . . ?
C31 C30 C29 116.5(2) . . ?
C31 C30 C35 125.5(2) . . ?
C29 C30 C35 118.0(2) . . ?
C30 C31 C32 121.2(2) . . ?
C30 C31 H31 120.5(17) . . ?
C32 C31 H31 118.3(16) . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 120.6(16) . . ?
C31 C32 H32 118.9(16) . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 H33 119.6(17) . . ?
C34 C33 H33 120.3(17) . . ?
C33 C34 C29 117.6(2) . . ?
C33 C34 P2 125.20(18) . . ?
C29 C34 P2 117.16(17) . . ?
C27 C35 C30 107.27(19) . . ?
C27 C35 C37 112.0(2) . . ?
C30 C35 C37 111.7(2) . . ?
C27 C35 C36 107.5(2) . . ?
C30 C35 C36 109.1(2) . . ?
C37 C35 C36 109.0(2) . . ?
C35 C36 H36C 107.2(18) . . ?
C35 C36 H36B 108.6(18) . . ?
H36C C36 H36B 109(3) . . ?
C35 C36 H36A 111.9(18) . . ?
H36C C36 H36A 110(3) . . ?
H36B C36 H36A 109(3) . . ?
C35 C37 H37C 111.2(18) . . ?
C35 C37 H37B 110.6(19) . . ?
H37C C37 H37B 109(3) . . ?
C35 C37 H37A 111.0(19) . . ?
H37C C37 H37A 107(3) . . ?
H37B C37 H37A 108(3) . . ?
C43 C38 C39 118.7(2) . . ?
C43 C38 P1 122.47(18) . . ?
C39 C38 P1 118.52(19) . . ?
C40 C39 C38 120.9(2) . . ?
C40 C39 H39 119.0(18) . . ?
C38 C39 H39 120.1(18) . . ?
C41 C40 C39 119.5(2) . . ?
C41 C40 H40 122.2(18) . . ?
C39 C40 H40 118.2(18) . . ?
C40 C41 C42 120.1(2) . . ?
C40 C41 H41 120(2) . . ?
C42 C41 H41 120(2) . . ?
C41 C42 C43 120.4(3) . . ?
C41 C42 H42 121.3(19) . . ?
C43 C42 H42 118.3(19) . . ?
C38 C43 C42 120.3(2) . . ?
C38 C43 H43 119.7(18) . . ?
C42 C43 H43 120.0(18) . . ?
C45 C44 C49 119.2(2) . . ?
C45 C44 P1 117.74(19) . . ?
C49 C44 P1 123.0(2) . . ?
C44 C45 C46 120.8(3) . . ?
C44 C45 H45 119.2(19) . . ?
C46 C45 H45 120.0(19) . . ?
C47 C46 C45 119.6(3) . . ?
C47 C46 H46 119(2) . . ?
C45 C46 H46 121(2) . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H47 121(2) . . ?
C46 C47 H47 119(2) . . ?
C47 C48 C49 120.3(3) . . ?
C47 C48 H48 125(2) . . ?
C49 C48 H48 114(2) . . ?
C48 C49 C44 119.6(3) . . ?
C48 C49 H49 121.3(19) . . ?
C44 C49 H49 119.1(19) . . ?
C51 C50 C55 119.2(2) . . ?
C51 C50 P2 119.8(2) . . ?
C55 C50 P2 120.9(2) . . ?
C50 C51 C52 119.8(3) . . ?
C50 C51 H51 120.3(19) . . ?
C52 C51 H51 119.8(19) . . ?
C53 C52 C51 120.3(3) . . ?
C53 C52 H52 123(2) . . ?
C51 C52 H52 116(2) . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 120(2) . . ?
C52 C53 H53 120(2) . . ?
C53 C54 C55 119.6(3) . . ?
C53 C54 H54 124(2) . . ?
C55 C54 H54 117(2) . . ?
C54 C55 C50 120.8(3) . . ?
C54 C55 H55 120.6(19) . . ?
C50 C55 H55 118.5(19) . . ?
C61 C56 C57 118.9(2) . . ?
C61 C56 P2 122.36(19) . . ?
C57 C56 P2 117.78(18) . . ?
C58 C57 C56 120.2(2) . . ?
C58 C57 H57 120.5(18) . . ?
C56 C57 H57 119.3(18) . . ?
C57 C58 C59 120.2(3) . . ?
C57 C58 H58 118.6(19) . . ?
C59 C58 H58 121.2(19) . . ?
C60 C59 C58 119.9(2) . . ?
C60 C59 H59 121(2) . . ?
C58 C59 H59 119(2) . . ?
C59 C60 C61 119.9(2) . . ?
C59 C60 H60 120.6(18) . . ?
C61 C60 H60 119.5(18) . . ?
C56 C61 C60 120.7(2) . . ?
C56 C61 H61 120.5(17) . . ?
C60 C61 H61 118.8(17) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.439
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.075
