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

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

data_squeezed
_database_code_depnum_ccdc_archive 'CCDC 1421592'
_audit_update_record             
;
2015-09-01 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;
_audit_creation_date             2015-07-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4813)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C105 H83.43 Cu3 N4 O6 P6, B1 F4'
_chemical_formula_sum            'C105 H83.50 B Cu3 F4 N4 O6 P6'
_chemical_formula_weight         1960.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z'
3 'x+1/2, -y, -z+1/2'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z'
7 '-x-1/2, y, z-1/2'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   22.4406(2)
_cell_length_b                   37.5572(3)
_cell_length_c                   23.51115(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     19815.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8060
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            76185
_diffrn_reflns_theta_full        63.00
_diffrn_reflns_theta_max         63.00
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                14663
_reflns_number_total             16018
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-1997 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.613
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1239
_refine_ls_number_reflns         16018
_refine_ls_number_restraints     2844
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0733
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0795P)²+105.3148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.1972
_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. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.072) H3(0.077) H4(0.073) H6(0.071) H2A(0.068) H3A(0.07)
 H4A(0.076) H5A(0.082) H6A(0.077) H12A(0.039) H12B(0.041) H10A(0.035)
 H41A(0.047) H41B(0.047) H72A(0.05) H71A(0.053) H45A(0.057) H18A(0.069)
 H10B(0.04) H77A(0.066) H10C(0.037) H11A(0.053) H23A(0.052) H10D(0.039)
 H63A(0.045) H30A(0.049) H87A(0.042) H10E(0.039) H51A(0.06) H44A(0.062)
 H11B(0.051) H52A(0.051) H1A(0.054) H70A(0.048) H90A(0.048) H65A(0.06)
 H13A(0.076) H19A(0.079) H69A(0.041) H64A(0.057) H57A(0.04) H76A(0.053)
 H11C(0.051) H82A(0.038) H82B(0.038) H86A(0.041) H80A(0.044) H43A(0.065)
 H67A(0.045) H36A(0.088) H95A(0.046) H81A(0.033) H81B(0.033) H58A(0.053)
 H27A(0.051) H33A(0.044) H66A(0.054) H17A(0.055) H97A(0.05) H32A(0.051)
 H29A(0.042) H73A(0.044) H61A(0.044) H15A(0.066) H37A(0.099) H47A(0.071)
 H12C(0.065) H33B(0.044) H21A(0.06) H31A(0.05) H60A(0.053) H98A(0.048)
 H20A(0.073) H89A(0.045) H24A(0.064) H59A(0.055) H14A(0.081) H48A(0.086)
 H93A(0.049) H78A(0.067) H50A(0.08) H79A(0.06) H42A(0.062) H26A(0.062)
 H35A(0.073) H25A(0.064) H38A(0.108) H39A(0.088)
 Fixed X: H2(0.7198) H3(0.802) H4(0.8245) H6(0.6824) H2A(0.6681) H3A(0.7541)
 H4A(0.8349) H5A(0.8299) H6A(0.7439) H12A(0.5977) H12B(0.5138) H10A(0.4687)
 H41A(0.6717) H41B(0.6363) H72A(0.144) H71A(0.1463) H45A(0.5863) H18A(0.5633)
 H10B(0.4116) H77A(0.378) H10C(0.4556) H11A(0.588) H23A(0.4537) H10D(0.5004)
 H63A(0.4024) H30A(0.3714) H87A(0.6605) H10E(0.4863) H51A(0.606) H44A(0.5858)
 H11B(0.5265) H52A(0.5828) H1A(0.4889) H70A(0.2278) H90A(0.481) H65A(0.243)
 H13A(0.6329) H19A(0.5717) H69A(0.3052) H64A(0.3356) H57A(0.3931) H76A(0.3904)
 H11C(0.5697) H82A(0.4654) H82B(0.4775) H86A(0.6197) H80A(0.2573) H43A(0.536)
 H67A(0.282) H36A(0.6475) H95A(0.7094) H81A(0.3299) H81B(0.3) H58A(0.365)
 H27A(0.3125) H33A(0.427) H66A(0.2156) H17A(0.5623) H97A(0.6398) H32A(0.461)
 H29A(0.3602) H73A(0.2229) H61A(0.3632) H15A(0.665) H37A(0.7106) H47A(0.721)
 H12C(0.5516) H33B(0.4493) H21A(0.5856) H31A(0.4215) H60A(0.3315) H98A(0.6279)
 H20A(0.5775) H89A(0.5218) H24A(0.4316) H59A(0.3308) H14A(0.6896) H48A(0.7418)
 H93A(0.7153) H78A(0.3073) H50A(0.6834) H79A(0.2454) H42A(0.4858) H26A(0.2916)
 H35A(0.5771) H25A(0.3518) H38A(0.6861) H39A(0.6198)
 Fixed Y: H2(0.5786) H3(0.5773) H4(0.6264) H6(0.678) H2A(0.5846) H3A(0.5742)
 H4A(0.6123) H5A(0.6608) H6A(0.6712) H12A(0.3998) H12B(0.8411) H10A(0.7698)
 H41A(0.5939) H41B(0.5715) H72A(0.6055) H71A(0.6671) H45A(0.7131) H18A(0.4973)
 H10B(0.8949) H77A(0.4796) H10C(0.7125) H11A(0.943) H23A(0.5247) H10D(0.8019)
 H63A(0.5704) H30A(0.6922) H87A(0.4775) H10E(0.7448) H51A(0.7488) H44A(0.7746)
 H11B(0.6537) H52A(0.7011) H1A(0.7056) H70A(0.6982) H90A(0.4921) H65A(0.5551)
 H13A(0.6762) H19A(0.4512) H69A(0.6678) H64A(0.5344) H57A(0.7028) H76A(0.5404)
 H11C(0.882) H82A(0.651) H82B(0.6128) H86A(0.5336) H80A(0.5461) H43A(0.8009)
 H67A(0.6495) H36A(0.5619) H95A(0.3627) H81A(0.6338) H81B(0.5967) H58A(0.7615)
 H27A(0.557) H33A(0.9562) H66A(0.6126) H17A(0.5555) H97A(0.2892) H32A(0.6102)
 H29A(0.6615) H73A(0.5748) H61A(0.684) H15A(0.5904) H37A(0.5983) H47A(0.6474)
 H12C(0.6906) H33B(0.5791) H21A(0.5217) H31A(0.6668) H60A(0.7418) H98A(0.3505)
 H20A(0.4635) H89A(0.4365) H24A(0.4662) H59A(0.7806) H14A(0.6266) H48A(0.6951)
 H93A(0.3013) H78A(0.4514) H50A(0.745) H79A(0.4849) H42A(0.7674) H26A(0.4985)
 H35A(0.5859) H25A(0.4535) H38A(0.6574) H39A(0.6832)
 Fixed Z: H2(0.2733) H3(0.3331) H4(0.3891) H6(0.3257) H2A(0.3242) H3A(0.3765)
 H4A(0.3678) H5A(0.3068) H6A(0.2545) H12A(0.3008) H12B(0.1539) H10A(0.0699)
 H41A(0.1754) H41B(0.2207) H72A(0.3366) H71A(0.3424) H45A(0.32) H18A(0.0074)
 H10B(0.0368) H77A(0.3135) H10C(0.102) H11A(0.1051) H23A(0.1603) H10D(0.2303)
 H63A(0.413) H30A(0.0083) H87A(0.3589) H10E(0.2622) H51A(0.1639) H44A(0.3294)
 H11B(0.0997) H52A(0.2213) H1A(0.4618) H70A(0.3083) H90A(0.2633) H65A(0.485)
 H13A(-0.0327) H19A(0.0707) H69A(0.2646) H64A(0.4609) H57A(0.3011) H76A(0.3085)
 H11C(0.114) H82A(0.4499) H82B(0.4255) H86A(0.3483) H80A(0.1949) H43A(0.4021)
 H67A(0.415) H36A(0.4703) H95A(0.4318) H81A(0.1667) H81B(0.1548) H58A(0.314)
 H27A(0.0682) H33A(0.0329) H66A(0.4619) H17A(0.0383) H97A(0.2881) H32A(-0.0582)
 H29A(0.0928) H73A(0.2961) H61A(0.4669) H15A(0.0629) H37A(0.5179) H47A(0.1567)
 H12C(0.0245) H33B(0.0259) H21A(0.1972) H31A(-0.0668) H60A(0.4787) H98A(0.2813)
 H20A(0.1671) H89A(0.2732) H24A(0.1364) H59A(0.4016) H14A(-0.0123) H48A(0.0981)
 H93A(0.4413) H78A(0.2576) H50A(0.0996) H79A(0.2008) H42A(0.467) H26A(0.0458)
 H35A(0.41) H25A(0.0804) H38A(0.5278) H39A(0.4633)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.48445(3) 0.605374(17) 0.19201(3) 0.02457(17) Uani 1 1 d . A .
Cu3 Cu 0.42718(3) 0.618837(16) 0.28287(3) 0.02213(17) Uani 1 1 d . A .
Cu2 Cu 0.53843(3) 0.634361(17) 0.28562(3) 0.02844(18) Uani 1 1 d . A .
P8 P 0.40410(6) 0.64106(3) 0.37049(5) 0.0240(3) Uani 1 1 d . . .
P9 P 0.33967(5) 0.59718(3) 0.24737(5) 0.0240(3) Uani 1 1 d . . .
P5 P 0.40296(5) 0.59296(3) 0.13649(5) 0.0235(3) Uani 1 1 d . . .
P7 P 0.53705(6) 0.65427(3) 0.37802(5) 0.0291(3) Uani 1 1 d . . .
P6 P 0.62901(6) 0.63244(3) 0.24296(6) 0.0343(3) Uani 1 1 d . . .
C1 C 0.6930(3) 0.6285(2) 0.2935(4) 0.0531(15) Uani 0.570(6) 1 d PGU A 1
C2 C 0.7288(4) 0.59830(18) 0.2958(4) 0.0603(16) Uani 0.570(6) 1 d PGU A 1
H2 H 0.7198 0.5786 0.2733 0.072 Uiso 0.570(6) 1 calc PR A 1
C3 C 0.7781(4) 0.59751(19) 0.3316(4) 0.0643(17) Uani 0.570(6) 1 d PGU A 1
H3 H 0.8020 0.5773 0.3331 0.077 Uiso 0.570(6) 1 calc PR A 1
C4 C 0.7915(3) 0.6269(2) 0.3652(4) 0.0611(17) Uani 0.570(6) 1 d PGU A 1
H4 H 0.8245 0.6264 0.3891 0.073 Uiso 0.570(6) 1 calc PR A 1
C5 C 0.7557(4) 0.65705(18) 0.3630(4) 0.0639(16) Uani 0.570(6) 1 d PGU A 1
C6 C 0.7064(3) 0.65784(18) 0.3272(4) 0.0590(15) Uani 0.570(6) 1 d PGU A 1
H6 H 0.6824 0.6780 0.3257 0.071 Uiso 0.570(6) 1 calc PR A 1
P4 P 0.57091(6) 0.59052(3) 0.14874(5) 0.0274(3) Uani 1 1 d . . .
C1A C 0.6975(4) 0.6289(3) 0.2842(5) 0.0540(16) Uani 0.430(6) 1 d PGU A 2
C2A C 0.7006(4) 0.5999(3) 0.3207(5) 0.0569(16) Uani 0.430(6) 1 d PGU A 2
H2A H 0.6681 0.5846 0.3242 0.068 Uiso 0.430(6) 1 calc PR A 2
C3A C 0.7520(5) 0.5937(3) 0.3520(5) 0.0586(17) Uani 0.430(6) 1 d PGU A 2
H3A H 0.7541 0.5742 0.3765 0.070 Uiso 0.430(6) 1 calc PR A 2
C4A C 0.8005(4) 0.6165(3) 0.3468(5) 0.0636(18) Uani 0.430(6) 1 d PGU A 2
H4A H 0.8349 0.6123 0.3678 0.076 Uiso 0.430(6) 1 calc PR A 2
C5A C 0.7975(4) 0.6455(3) 0.3103(5) 0.0680(18) Uani 0.430(6) 1 d PGU A 2
H5A H 0.8299 0.6608 0.3068 0.082 Uiso 0.430(6) 1 calc PR A 2
C6A C 0.7460(5) 0.6517(3) 0.2790(5) 0.0645(17) Uani 0.430(6) 1 d PGU A 2
H6A H 0.7439 0.6712 0.2545 0.077 Uiso 0.430(6) 1 calc PR A 2
N122 N 0.6162(2) 0.41541(10) 0.32104(18) 0.0324(10) Uani 1 1 d . . .
H12A H 0.5977 0.3998 0.3008 0.039 Uiso 1 1 calc R . .
N120 N 0.4941(2) 0.82792(10) 0.13064(18) 0.0338(10) Uani 1 1 d . . .
H12B H 0.5138 0.8411 0.1539 0.041 Uiso 1 1 calc R . .
N121 N 0.5181(3) 0.99341(14) 0.0690(2) 0.0579(17) Uani 1 1 d . . .
N123 N 0.6809(2) 0.25115(13) 0.3714(3) 0.0455(12) Uani 1 1 d . . .
O114 O 0.69521(17) 0.42168(10) 0.38094(18) 0.0428(9) Uani 1 1 d . . .
O119 O 0.5670(3) 1.00448(13) 0.0836(3) 0.0864(19) Uani 1 1 d . . .
O117 O 0.44678(18) 0.82833(9) 0.04493(15) 0.0367(9) Uani 1 1 d . . .
O118 O 0.4763(3) 1.01260(11) 0.05421(19) 0.0667(15) Uani 1 1 d . . .
O116 O 0.6790(2) 0.23334(11) 0.3278(2) 0.0570(12) Uani 1 1 d . . .
O115 O 0.6848(2) 0.23866(10) 0.4198(2) 0.0566(12) Uani 1 1 d . . .
C62 C 0.3499(2) 0.61454(13) 0.4110(2) 0.0302(9) Uani 1 1 d U . .
C22 C 0.3857(3) 0.54721(13) 0.1163(2) 0.0325(10) Uani 1 1 d U . .
C74 C 0.2724(2) 0.61811(13) 0.2762(2) 0.0313(10) Uani 1 1 d U . .
C16 C 0.5757(3) 0.54509(15) 0.1212(2) 0.0400(11) Uani 1 1 d U A .
C28 C 0.4035(2) 0.61656(12) 0.0683(2) 0.0277(9) Uani 1 1 d U . .
C105 C 0.4723(2) 0.76482(12) 0.1085(2) 0.0295(10) Uani 1 1 d U . .
H10A H 0.4687 0.7698 0.0699 0.035 Uiso 1 1 calc R . .
C41 C 0.6350(3) 0.59280(15) 0.1973(2) 0.0392(10) Uani 1 1 d U A .
H41A H 0.6717 0.5939 0.1754 0.047 Uiso 1 1 calc R . .
H41B H 0.6363 0.5715 0.2207 0.047 Uiso 1 1 calc R . .
C40 C 0.5378(3) 0.70228(14) 0.3899(2) 0.0392(11) Uani 1 1 d U . .
C110 C 0.4881(2) 0.88274(12) 0.0779(2) 0.0301(10) Uani 1 1 d U . .
C34 C 0.5951(3) 0.63721(17) 0.4256(3) 0.0514(12) Uani 1 1 d U . .
C72 C 0.1767(3) 0.61797(16) 0.3225(2) 0.0420(11) Uani 1 1 d U . .
H72A H 0.1440 0.6055 0.3366 0.050 Uiso 1 1 calc R . .
C88 C 0.5955(2) 0.45091(13) 0.3159(2) 0.0316(10) Uani 1 1 d U . .
C84 C 0.5203(2) 0.55419(13) 0.2967(2) 0.0312(10) Uani 1 1 d U A .
C56 C 0.3800(2) 0.68688(12) 0.3821(2) 0.0310(9) Uani 1 1 d U . .
C71 C 0.1781(3) 0.65488(16) 0.3260(2) 0.0443(12) Uani 1 1 d U . .
H71A H 0.1463 0.6671 0.3424 0.053 Uiso 1 1 calc R . .
C85 C 0.5463(2) 0.51936(13) 0.3045(2) 0.0316(10) Uani 1 1 d U . .
C10 C 0.5929(3) 0.61833(15) 0.0889(3) 0.0416(11) Uani 1 1 d U A .
C45 C 0.5664(3) 0.72352(16) 0.3505(3) 0.0476(12) Uani 1 1 d U . .
H45A H 0.5863 0.7131 0.3200 0.057 Uiso 1 1 calc R . .
C18 C 0.5670(3) 0.50212(18) 0.0460(3) 0.0576(14) Uani 1 1 d U A .
H18A H 0.5633 0.4973 0.0074 0.069 Uiso 1 1 calc R . .
C109 C 0.4461(3) 0.90471(13) 0.0520(2) 0.0336(10) Uani 1 1 d U . .
H10B H 0.4116 0.8949 0.0368 0.040 Uiso 1 1 calc R . .
C77 C 0.3540(3) 0.49295(17) 0.2893(3) 0.0552(14) Uani 1 1 d U . .
H77A H 0.3780 0.4796 0.3135 0.066 Uiso 1 1 calc R . .
C83 C 0.4961(2) 0.58226(13) 0.2869(2) 0.0313(10) Uani 1 1 d U . .
C100 C 0.4647(2) 0.68618(12) 0.2065(2) 0.0272(9) Uani 1 1 d U A .
C75 C 0.3256(2) 0.54961(13) 0.2510(2) 0.0331(10) Uani 1 1 d U . .
C101 C 0.4696(2) 0.72196(12) 0.1854(2) 0.0289(9) Uani 1 1 d U . .
C106 C 0.4645(2) 0.73040(13) 0.1279(2) 0.0305(10) Uani 1 1 d U . .
H10C H 0.4556 0.7125 0.1020 0.037 Uiso 1 1 calc R . .
C107 C 0.4743(2) 0.84371(12) 0.0822(2) 0.0287(10) Uani 1 1 d U . .
C99 C 0.4650(2) 0.65636(12) 0.2269(2) 0.0280(9) Uani 1 1 d U . .
C91 C 0.6611(2) 0.40282(13) 0.3537(2) 0.0340(10) Uani 1 1 d U . .
C112 C 0.5520(3) 0.93329(15) 0.0929(2) 0.0444(12) Uani 1 1 d U . .
H11A H 0.5880 0.9430 0.1051 0.053 Uiso 1 1 calc R . .
C23 C 0.4212(3) 0.51968(14) 0.1371(3) 0.0429(11) Uani 1 1 d U . .
H23A H 0.4537 0.5247 0.1603 0.052 Uiso 1 1 calc R . .
C46 C 0.6496(3) 0.66896(16) 0.1962(3) 0.0452(11) Uani 1 1 d U A .
C103 C 0.4911(2) 0.78392(13) 0.2045(2) 0.0323(10) Uani 1 1 d U . .
H10D H 0.5004 0.8019 0.2303 0.039 Uiso 1 1 calc R . .
C63 C 0.3652(3) 0.57928(14) 0.4235(2) 0.0379(11) Uani 1 1 d U . .
H63A H 0.4024 0.5704 0.4130 0.045 Uiso 1 1 calc R . .
C30 C 0.3872(3) 0.66938(14) 0.0119(2) 0.0407(12) Uani 1 1 d U . .
H30A H 0.3714 0.6922 0.0083 0.049 Uiso 1 1 calc R . .
C87 C 0.6248(3) 0.48042(13) 0.3393(2) 0.0351(10) Uani 1 1 d U . .
H87A H 0.6605 0.4775 0.3589 0.042 Uiso 1 1 calc R . .
C102 C 0.4829(2) 0.74971(13) 0.2235(2) 0.0325(9) Uani 1 1 d U . .
H10E H 0.4863 0.7448 0.2622 0.039 Uiso 1 1 calc R . .
C51 C 0.6287(3) 0.72817(16) 0.1619(3) 0.0498(12) Uani 1 1 d U A .
H51A H 0.6060 0.7488 0.1639 0.060 Uiso 1 1 calc R . .
C113 C 0.5085(3) 0.95453(14) 0.0700(2) 0.0399(12) Uani 1 1 d U . .
C44 C 0.5657(3) 0.76064(16) 0.3559(3) 0.0519(13) Uani 1 1 d U . .
H44A H 0.5858 0.7746 0.3294 0.062 Uiso 1 1 calc R . .
C11 C 0.5593(3) 0.64824(15) 0.0772(3) 0.0424(11) Uani 1 1 d U . .
H11B H 0.5265 0.6537 0.0997 0.051 Uiso 1 1 calc R A .
C52 C 0.6153(3) 0.69967(15) 0.1969(3) 0.0422(11) Uani 1 1 d U . .
H52A H 0.5828 0.7011 0.2213 0.051 Uiso 1 1 calc R A .
C1B C 0.5082(3) 0.71917(15) 0.4342(3) 0.0451(11) Uani 1 1 d U . .
H1A H 0.4889 0.7056 0.4618 0.054 Uiso 1 1 calc R . .
C70 C 0.2264(3) 0.67352(16) 0.3052(2) 0.0402(11) Uani 1 1 d U . .
H70A H 0.2278 0.6982 0.3083 0.048 Uiso 1 1 calc R . .
C108 C 0.4856(2) 0.79191(12) 0.1466(2) 0.0297(10) Uani 1 1 d U . .
C90 C 0.5171(3) 0.48938(14) 0.2822(2) 0.0400(11) Uani 1 1 d U . .
H90A H 0.4810 0.4921 0.2633 0.048 Uiso 1 1 calc R . .
C65 C 0.2697(3) 0.56988(17) 0.4661(3) 0.0498(13) Uani 1 1 d U . .
H65A H 0.2430 0.5551 0.4850 0.060 Uiso 1 1 calc R . .
C13 C 0.6230(3) 0.6618(2) -0.0019(3) 0.0633(15) Uani 1 1 d U . .
H13A H 0.6329 0.6762 -0.0327 0.076 Uiso 1 1 calc R A .
C19 C 0.5717(4) 0.47463(19) 0.0836(3) 0.0659(16) Uani 1 1 d U . .
H19A H 0.5717 0.4512 0.0707 0.079 Uiso 1 1 calc R . .
C69 C 0.2731(2) 0.65524(14) 0.2796(2) 0.0342(10) Uani 1 1 d U . .
H69A H 0.3052 0.6678 0.2646 0.041 Uiso 1 1 calc R . .
C92 C 0.6668(2) 0.36287(13) 0.3565(2) 0.0342(10) Uani 1 1 d U . .
C64 C 0.3249(3) 0.55757(16) 0.4517(3) 0.0476(13) Uani 1 1 d U . .
H64A H 0.3356 0.5344 0.4609 0.057 Uiso 1 1 calc R . .
C57 C 0.3808(3) 0.71058(13) 0.3368(2) 0.0336(10) Uani 1 1 d U . .
H57A H 0.3931 0.7028 0.3011 0.040 Uiso 1 1 calc R . .
C76 C 0.3613(3) 0.52936(15) 0.2865(3) 0.0439(11) Uani 1 1 d U . .
H76A H 0.3904 0.5404 0.3085 0.053 Uiso 1 1 calc R . .
C111 C 0.5413(3) 0.89685(15) 0.0977(2) 0.0421(12) Uani 1 1 d U . .
H11C H 0.5697 0.8820 0.1140 0.051 Uiso 1 1 calc R . .
C82 C 0.4712(2) 0.63751(13) 0.4152(2) 0.0313(10) Uani 1 1 d U . .
H82A H 0.4654 0.6510 0.4499 0.038 Uiso 1 1 calc R . .
H82B H 0.4775 0.6128 0.4255 0.038 Uiso 1 1 calc R . .
C86 C 0.6000(2) 0.51403(13) 0.3330(2) 0.0344(10) Uani 1 1 d U . .
H86A H 0.6197 0.5336 0.3483 0.041 Uiso 1 1 calc R . .
C80 C 0.2818(3) 0.53282(14) 0.2187(2) 0.0369(10) Uani 1 1 d U . .
H80A H 0.2573 0.5461 0.1949 0.044 Uiso 1 1 calc R . .
C43 C 0.5362(3) 0.77619(17) 0.3990(3) 0.0542(14) Uani 1 1 d U . .
H43A H 0.5360 0.8009 0.4021 0.065 Uiso 1 1 calc R . .
C67 C 0.2934(3) 0.62641(15) 0.4246(2) 0.0378(10) Uani 1 1 d U . .
H67A H 0.2820 0.6495 0.4150 0.045 Uiso 1 1 calc R . .
C36 C 0.6435(4) 0.5865(2) 0.4674(4) 0.0730(16) Uani 1 1 d U . .
H36A H 0.6475 0.5619 0.4703 0.088 Uiso 1 1 calc R . .
C95 C 0.6940(2) 0.34803(14) 0.4036(3) 0.0386(11) Uani 1 1 d U . .
H95A H 0.7094 0.3627 0.4318 0.046 Uiso 1 1 calc R . .
C81 C 0.3343(2) 0.60829(12) 0.1715(2) 0.0273(9) Uani 1 1 d U . .
H81A H 0.3299 0.6338 0.1667 0.033 Uiso 1 1 calc R . .
H81B H 0.3000 0.5967 0.1548 0.033 Uiso 1 1 calc R . .
C58 C 0.3635(3) 0.74572(15) 0.3444(3) 0.0444(12) Uani 1 1 d U . .
H58A H 0.3650 0.7615 0.3140 0.053 Uiso 1 1 calc R . .
C27 C 0.3367(3) 0.53884(15) 0.0820(2) 0.0424(11) Uani 1 1 d U . .
H27A H 0.3125 0.5570 0.0682 0.051 Uiso 1 1 calc R . .
C333 C 0.4555(3) 0.94118(13) 0.0488(2) 0.0370(11) Uani 1 1 d U . .
H33A H 0.4270 0.9562 0.0329 0.044 Uiso 1 1 calc R . .
C66 C 0.2533(3) 0.60427(16) 0.4524(2) 0.0451(12) Uani 1 1 d U . .
H66A H 0.2156 0.6126 0.4619 0.054 Uiso 1 1 calc R . .
C17 C 0.5675(3) 0.53717(16) 0.0644(2) 0.0454(12) Uani 1 1 d U . .
H17A H 0.5623 0.5555 0.0383 0.055 Uiso 1 1 calc R A .
C97 C 0.6522(3) 0.30406(14) 0.3174(3) 0.0420(12) Uani 1 1 d U . .
H97A H 0.6398 0.2892 0.2881 0.050 Uiso 1 1 calc R . .
C32 C 0.4406(3) 0.62048(15) -0.0279(2) 0.0428(12) Uani 1 1 d U . .
H32A H 0.4610 0.6102 -0.0582 0.051 Uiso 1 1 calc R . .
C29 C 0.3803(3) 0.65099(13) 0.0626(2) 0.0353(11) Uani 1 1 d U . .
H29A H 0.3602 0.6615 0.0928 0.042 Uiso 1 1 calc R . .
C73 C 0.2238(2) 0.59954(15) 0.2980(2) 0.0366(10) Uani 1 1 d U . .
H73A H 0.2229 0.5748 0.2961 0.044 Uiso 1 1 calc R . .
C61 C 0.3624(3) 0.69934(14) 0.4359(2) 0.0371(10) Uani 1 1 d U . .
H61A H 0.3632 0.6840 0.4669 0.044 Uiso 1 1 calc R . .
C15 C 0.6421(3) 0.61038(19) 0.0551(3) 0.0549(13) Uani 1 1 d U . .
H15A H 0.6650 0.5904 0.0629 0.066 Uiso 1 1 calc R A .
C37 C 0.6784(4) 0.6078(2) 0.4982(4) 0.0827(18) Uani 1 1 d U . .
H37A H 0.7106 0.5983 0.5179 0.099 Uiso 1 1 calc R . .
C47 C 0.6973(3) 0.66764(18) 0.1583(3) 0.0592(12) Uani 1 1 d U . .
H47A H 0.7210 0.6474 0.1567 0.071 Uiso 1 1 calc R A .
C12 C 0.5741(3) 0.67029(18) 0.0321(3) 0.0539(14) Uani 1 1 d U A .
H12C H 0.5516 0.6906 0.0245 0.065 Uiso 1 1 calc R . .
C33 C 0.4335(3) 0.60186(14) 0.0226(2) 0.0366(10) Uani 1 1 d U . .
H33B H 0.4493 0.5791 0.0259 0.044 Uiso 1 1 calc R . .
C21 C 0.5801(3) 0.51698(16) 0.1587(3) 0.0497(12) Uani 1 1 d U . .
H21A H 0.5856 0.5217 0.1972 0.060 Uiso 1 1 calc R A .
C96 C 0.6771(2) 0.29047(13) 0.3658(3) 0.0374(11) Uani 1 1 d U . .
C31 C 0.4171(3) 0.65425(15) -0.0330(2) 0.0420(12) Uani 1 1 d U . .
H31A H 0.4215 0.6668 -0.0668 0.050 Uiso 1 1 calc R . .
C60 C 0.3439(3) 0.73398(14) 0.4431(3) 0.0438(12) Uani 1 1 d U . .
H60A H 0.3315 0.7418 0.4787 0.053 Uiso 1 1 calc R . .
C98 C 0.6460(3) 0.34061(14) 0.3132(3) 0.0397(11) Uani 1 1 d U . .
H98A H 0.6279 0.3505 0.2813 0.048 Uiso 1 1 calc R . .
C20 C 0.5766(4) 0.48197(18) 0.1408(3) 0.0612(14) Uani 1 1 d U A .
H20A H 0.5775 0.4635 0.1671 0.073 Uiso 1 1 calc R . .
C89 C 0.5418(3) 0.45606(13) 0.2882(2) 0.0372(11) Uani 1 1 d U . .
H89A H 0.5218 0.4365 0.2732 0.045 Uiso 1 1 calc R . .
C24 C 0.4078(3) 0.48458(15) 0.1228(3) 0.0532(14) Uani 1 1 d U . .
H24A H 0.4316 0.4662 0.1364 0.064 Uiso 1 1 calc R . .
C59 C 0.3439(3) 0.75729(14) 0.3970(3) 0.0458(12) Uani 1 1 d U . .
H59A H 0.3308 0.7806 0.4016 0.055 Uiso 1 1 calc R . .
C14 C 0.6567(3) 0.6320(2) 0.0101(3) 0.0674(15) Uani 1 1 d U A .
H14A H 0.6896 0.6266 -0.0123 0.081 Uiso 1 1 calc R . .
C48 C 0.7096(4) 0.6964(2) 0.1230(4) 0.0713(15) Uani 1 1 d U A .
H48A H 0.7418 0.6951 0.0981 0.086 Uiso 1 1 calc R . .
C93 C 0.6984(3) 0.31141(14) 0.4091(3) 0.0406(11) Uani 1 1 d U . .
H93A H 0.7153 0.3013 0.4413 0.049 Uiso 1 1 calc R . .
C78 C 0.3113(3) 0.47606(17) 0.2564(3) 0.0561(14) Uani 1 1 d U . .
H78A H 0.3073 0.4514 0.2576 0.067 Uiso 1 1 calc R . .
C50 C 0.6754(3) 0.7262(2) 0.1241(4) 0.0666(15) Uani 1 1 d U . .
H50A H 0.6834 0.7450 0.0996 0.080 Uiso 1 1 calc R A .
C79 C 0.2750(3) 0.49607(15) 0.2221(3) 0.0499(13) Uani 1 1 d U . .
H79A H 0.2454 0.4849 0.2008 0.060 Uiso 1 1 calc R . .
C42 C 0.5068(3) 0.75638(15) 0.4379(3) 0.0513(13) Uani 1 1 d U . .
H42A H 0.4858 0.7674 0.4670 0.062 Uiso 1 1 calc R . .
C26 C 0.3241(3) 0.50398(16) 0.0686(3) 0.0514(13) Uani 1 1 d U . .
H26A H 0.2916 0.4985 0.0458 0.062 Uiso 1 1 calc R . .
C35 C 0.6014(3) 0.60093(19) 0.4311(3) 0.0606(14) Uani 1 1 d U . .
H35A H 0.5771 0.5859 0.4100 0.073 Uiso 1 1 calc R . .
C25 C 0.3603(3) 0.47703(16) 0.0895(3) 0.0533(13) Uani 1 1 d U . .
H25A H 0.3518 0.4535 0.0804 0.064 Uiso 1 1 calc R . .
C38 C 0.6669(4) 0.6434(3) 0.5009(4) 0.0897(19) Uani 1 1 d U . .
H38A H 0.6861 0.6574 0.5278 0.108 Uiso 1 1 calc R . .
C39 C 0.6260(4) 0.6587(2) 0.4632(4) 0.0736(14) Uani 1 1 d U . .
H39A H 0.6198 0.6832 0.4633 0.088 Uiso 1 1 calc R . .
B1 B 0.4903(4) 0.3752(3) 0.2048(4) 0.058(7) Uani 0.497(16) 1 d PD B 1
F1 F 0.5115(8) 0.3714(3) 0.2558(6) 0.190(15) Uani 0.497(16) 1 d PD B 1
F2 F 0.4618(7) 0.3466(2) 0.1901(5) 0.117(8) Uani 0.497(16) 1 d PD B 1
F3 F 0.4544(8) 0.4022(3) 0.2038(8) 0.130(8) Uani 0.497(16) 1 d PD B 1
F4 F 0.5339(7) 0.3807(8) 0.1696(7) 0.34(3) Uani 0.497(16) 1 d PD B 1
B1' B 0.5035(4) 0.36786(18) 0.2040(3) 0.047(5) Uani 0.503(16) 1 d PD B 2
F1' F 0.5184(4) 0.37155(19) 0.2600(3) 0.038(3) Uani 0.503(16) 1 d PD B 2
F2' F 0.4448(4) 0.3588(5) 0.1995(5) 0.180(11) Uani 0.503(16) 1 d PD B 2
F3' F 0.5133(8) 0.3993(2) 0.1762(4) 0.105(8) Uani 0.503(16) 1 d PD B 2
F4' F 0.5375(5) 0.3417(2) 0.1798(4) 0.089(4) Uani 0.503(16) 1 d PD B 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 Cu3 2.5438(9) . ?
Cu1 Cu2 2.7378(10) . ?
Cu1 P5 2.2946(14) . ?
Cu1 P4 2.2605(14) . ?
Cu1 C83 2.409(5) . ?
Cu1 C99 2.128(5) . ?
Cu3 Cu2 2.5644(10) . ?
Cu3 P8 2.2822(13) . ?
Cu3 P9 2.2835(14) . ?
Cu3 C83 2.071(5) . ?
Cu3 C99 2.107(5) . ?
Cu2 P7 2.2978(14) . ?
Cu2 P6 2.2677(16) . ?
Cu2 C83 2.176(5) . ?
Cu2 C99 2.302(5) . ?
P8 C62 1.837(5) . ?
P8 C56 1.824(5) . ?
P8 C82 1.841(5) . ?
P9 C74 1.832(5) . ?
P9 C75 1.816(5) . ?
P9 C81 1.835(5) . ?
P5 C22 1.824(5) . ?
P5 C28 1.833(5) . ?
P5 C81 1.838(5) . ?
P7 C40 1.825(5) . ?
P7 C34 1.832(6) . ?
P7 C82 1.828(6) . ?
P6 C1 1.870(5) . ?
P6 C1A 1.822(7) . ?
P6 C41 1.841(6) . ?
P6 C46 1.817(6) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
P4 C16 1.828(5) . ?
P4 C41 1.838(6) . ?
P4 C10 1.819(6) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9300 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9300 . ?
N122 H12A 0.8600 . ?
N122 C88 1.416(6) . ?
N122 C91 1.354(7) . ?
N120 H12B 0.8600 . ?
N120 C107 1.359(6) . ?
N120 C108 1.417(6) . ?
N121 O119 1.224(9) . ?
N121 O118 1.232(8) . ?
N121 C113 1.476(7) . ?
N123 O116 1.224(7) . ?
N123 O115 1.235(7) . ?
N123 C96 1.485(7) . ?
O114 C91 1.223(7) . ?
O117 C107 1.218(6) . ?
C62 C63 1.400(7) . ?
C62 C67 1.383(8) . ?
C22 C23 1.394(8) . ?
C22 C27 1.398(8) . ?
C74 C69 1.397(7) . ?
C74 C73 1.391(8) . ?
C16 C17 1.381(8) . ?
C16 C21 1.379(8) . ?
C28 C29 1.401(7) . ?
C28 C33 1.382(7) . ?
C105 H10A 0.9300 . ?
C105 C106 1.382(7) . ?
C105 C108 1.389(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C40 C45 1.380(8) . ?
C40 C1B 1.390(9) . ?
C110 C109 1.393(8) . ?
C110 C107 1.501(6) . ?
C110 C111 1.385(8) . ?
C34 C35 1.376(9) . ?
C34 C39 1.384(10) . ?
C72 H72A 0.9300 . ?
C72 C71 1.389(9) . ?
C72 C73 1.389(8) . ?
C88 C87 1.402(8) . ?
C88 C89 1.384(8) . ?
C84 C85 1.444(7) . ?
C84 C83 1.207(7) . ?
C56 C57 1.387(7) . ?
C56 C61 1.405(7) . ?
C71 H71A 0.9300 . ?
C71 C70 1.382(9) . ?
C85 C90 1.404(8) . ?
C85 C86 1.393(8) . ?
C10 C11 1.380(8) . ?
C10 C15 1.393(9) . ?
C45 H45A 0.9300 . ?
C45 C44 1.400(9) . ?
C18 H18A 0.9300 . ?
C18 C19 1.363(10) . ?
C18 C17 1.385(9) . ?
C109 H10B 0.9300 . ?
C109 C333 1.388(7) . ?
C77 H77A 0.9300 . ?
C77 C76 1.379(8) . ?
C77 C78 1.386(10) . ?
C100 C101 1.436(7) . ?
C100 C99 1.219(7) . ?
C75 C76 1.385(8) . ?
C75 C80 1.392(8) . ?
C101 C106 1.394(7) . ?
C101 C102 1.406(7) . ?
C106 H10C 0.9300 . ?
C91 C92 1.507(7) . ?
C112 H11A 0.9300 . ?
C112 C113 1.371(9) . ?
C112 C111 1.394(8) . ?
C23 H23A 0.9300 . ?
C23 C24 1.393(8) . ?
C46 C52 1.386(8) . ?
C46 C47 1.393(9) . ?
C103 H10D 0.9300 . ?
C103 C102 1.373(7) . ?
C103 C108 1.400(7) . ?
C63 H63A 0.9300 . ?
C63 C64 1.387(8) . ?
C30 H30A 0.9300 . ?
C30 C29 1.385(7) . ?
C30 C31 1.374(8) . ?
C87 H87A 0.9300 . ?
C87 C86 1.388(7) . ?
C102 H10E 0.9300 . ?
C51 H51A 0.9300 . ?
C51 C52 1.383(8) . ?
C51 C50 1.376(10) . ?
C113 C333 1.385(9) . ?
C44 H44A 0.9300 . ?
C44 C43 1.345(10) . ?
C11 H11B 0.9300 . ?
C11 C12 1.386(8) . ?
C52 H52A 0.9300 . ?
C1B H1A 0.9300 . ?
C1B C42 1.400(8) . ?
C70 H70A 0.9300 . ?
C70 C69 1.390(8) . ?
C90 H90A 0.9300 . ?
C90 C89 1.376(7) . ?
C65 H65A 0.9300 . ?
C65 C64 1.365(9) . ?
C65 C66 1.380(9) . ?
C13 H13A 0.9300 . ?
C13 C12 1.394(10) . ?
C13 C14 1.379(10) . ?
C19 H19A 0.9300 . ?
C19 C20 1.377(10) . ?
C69 H69A 0.9300 . ?
C92 C95 1.382(8) . ?
C92 C98 1.397(8) . ?
C64 H64A 0.9300 . ?
C57 H57A 0.9300 . ?
C57 C58 1.387(7) . ?
C76 H76A 0.9300 . ?
C111 H11C 0.9300 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C86 H86A 0.9300 . ?
C80 H80A 0.9300 . ?
C80 C79 1.391(8) . ?
C43 H43A 0.9300 . ?
C43 C42 1.350(10) . ?
C67 H67A 0.9300 . ?
C67 C66 1.388(8) . ?
C36 H36A 0.9300 . ?
C36 C37 1.332(12) . ?
C36 C35 1.384(10) . ?
C95 H95A 0.9300 . ?
C95 C93 1.385(7) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C58 H58A 0.9300 . ?
C58 C59 1.382(8) . ?
C27 H27A 0.9300 . ?
C27 C26 1.376(8) . ?
C333 H33A 0.9300 . ?
C66 H66A 0.9300 . ?
C17 H17A 0.9300 . ?
C97 H97A 0.9300 . ?
C97 C96 1.366(8) . ?
C97 C98 1.383(8) . ?
C32 H32A 0.9300 . ?
C32 C33 1.388(8) . ?
C32 C31 1.379(8) . ?
C29 H29A 0.9300 . ?
C73 H73A 0.9300 . ?
C61 H61A 0.9300 . ?
C61 C60 1.376(7) . ?
C15 H15A 0.9300 . ?
C15 C14 1.373(9) . ?
C37 H37A 0.9300 . ?
C37 C38 1.363(13) . ?
C47 H47A 0.9300 . ?
C47 C48 1.389(10) . ?
C12 H12C 0.9300 . ?
C33 H33B 0.9300 . ?
C21 H21A 0.9300 . ?
C21 C20 1.383(9) . ?
C96 C93 1.372(8) . ?
C31 H31A 0.9300 . ?
C60 H60A 0.9300 . ?
C60 C59 1.392(8) . ?
C98 H98A 0.9300 . ?
C20 H20A 0.9300 . ?
C89 H89A 0.9300 . ?
C24 H24A 0.9300 . ?
C24 C25 1.353(10) . ?
C59 H59A 0.9300 . ?
C14 H14A 0.9300 . ?
C48 H48A 0.9300 . ?
C48 C50 1.358(11) . ?
C93 H93A 0.9300 . ?
C78 H78A 0.9300 . ?
C78 C79 1.371(9) . ?
C50 H50A 0.9300 . ?
C79 H79A 0.9300 . ?
C42 H42A 0.9300 . ?
C26 H26A 0.9300 . ?
C26 C25 1.387(10) . ?
C35 H35A 0.9300 . ?
C25 H25A 0.9300 . ?
C38 H38A 0.9300 . ?
C38 C39 1.399(11) . ?
C39 H39A 0.9300 . ?
B1 F1 1.298(8) . ?
B1 F2 1.297(8) . ?
B1 F3 1.297(8) . ?
B1 F4 1.297(8) . ?
B1' F1' 1.366(6) . ?
B1' F2' 1.366(6) . ?
B1' F3' 1.366(6) . ?
B1' F4' 1.366(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
Cu3 Cu1 Cu2 57.95(3) . . ?
P5 Cu1 Cu3 96.63(4) . . ?
P5 Cu1 Cu2 152.95(4) . . ?
P5 Cu1 C83 122.70(13) . . ?
P4 Cu1 Cu3 149.38(5) . . ?
P4 Cu1 Cu2 94.60(4) . . ?
P4 Cu1 P5 112.21(5) . . ?
P4 Cu1 C83 103.59(13) . . ?
C83 Cu1 Cu3 49.34(12) . . ?
C83 Cu1 Cu2 49.50(12) . . ?
C99 Cu1 Cu3 52.69(14) . . ?
C99 Cu1 Cu2 54.75(13) . . ?
C99 Cu1 P5 103.82(14) . . ?
C99 Cu1 P4 124.84(15) . . ?
C99 Cu1 C83 89.38(17) . . ?
Cu1 Cu3 Cu2 64.82(3) . . ?
P8 Cu3 Cu1 160.97(5) . . ?
P8 Cu3 Cu2 96.61(4) . . ?
P8 Cu3 P9 105.37(5) . . ?
P9 Cu3 Cu1 93.25(4) . . ?
P9 Cu3 Cu2 158.02(4) . . ?
C83 Cu3 Cu1 61.94(15) . . ?
C83 Cu3 Cu2 54.74(14) . . ?
C83 Cu3 P8 111.74(15) . . ?
C83 Cu3 P9 115.01(14) . . ?
C83 Cu3 C99 99.9(2) . . ?
C99 Cu3 Cu1 53.47(13) . . ?
C99 Cu3 Cu2 58.07(14) . . ?
C99 Cu3 P8 114.24(14) . . ?
C99 Cu3 P9 110.90(14) . . ?
Cu3 Cu2 Cu1 57.23(2) . . ?
P7 Cu2 Cu1 152.07(5) . . ?
P7 Cu2 Cu3 94.86(4) . . ?
P7 Cu2 C99 116.13(13) . . ?
P6 Cu2 Cu1 91.63(4) . . ?
P6 Cu2 Cu3 148.68(5) . . ?
P6 Cu2 P7 116.13(6) . . ?
P6 Cu2 C99 112.80(14) . . ?
C83 Cu2 Cu1 57.36(14) . . ?
C83 Cu2 Cu3 51.01(14) . . ?
C83 Cu2 P7 105.86(15) . . ?
C83 Cu2 P6 111.66(15) . . ?
C83 Cu2 C99 91.09(18) . . ?
C99 Cu2 Cu1 49.03(12) . . ?
C99 Cu2 Cu3 50.95(13) . . ?
C62 P8 Cu3 114.79(16) . . ?
C62 P8 C82 101.9(2) . . ?
C56 P8 Cu3 123.18(17) . . ?
C56 P8 C62 103.8(2) . . ?
C56 P8 C82 103.0(2) . . ?
C82 P8 Cu3 107.63(18) . . ?
C74 P9 Cu3 114.86(16) . . ?
C74 P9 C81 102.0(2) . . ?
C75 P9 Cu3 118.89(18) . . ?
C75 P9 C74 105.1(2) . . ?
C75 P9 C81 104.9(2) . . ?
C81 P9 Cu3 109.29(17) . . ?
C22 P5 Cu1 120.57(18) . . ?
C22 P5 C28 103.2(2) . . ?
C22 P5 C81 103.5(2) . . ?
C28 P5 Cu1 113.22(16) . . ?
C28 P5 C81 104.3(2) . . ?
C81 P5 Cu1 110.44(16) . . ?
C40 P7 Cu2 117.75(18) . . ?
C40 P7 C34 104.2(3) . . ?
C40 P7 C82 106.0(3) . . ?
C34 P7 Cu2 117.0(2) . . ?
C82 P7 Cu2 110.51(17) . . ?
C82 P7 C34 99.3(3) . . ?
C1 P6 Cu2 114.2(3) . . ?
C1A P6 Cu2 121.6(4) . . ?
C1A P6 C1 7.4(5) . . ?
C1A P6 C41 100.9(4) . . ?
C41 P6 Cu2 110.5(2) . . ?
C41 P6 C1 104.5(3) . . ?
C46 P6 Cu2 118.1(2) . . ?
C46 P6 C1 104.5(4) . . ?
C46 P6 C1A 99.3(4) . . ?
C46 P6 C41 103.8(3) . . ?
C2 C1 P6 122.2(4) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 P6 117.7(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C16 P4 Cu1 116.1(2) . . ?
C16 P4 C41 102.5(3) . . ?
C41 P4 Cu1 112.40(19) . . ?
C10 P4 Cu1 116.02(19) . . ?
C10 P4 C16 104.3(3) . . ?
C10 P4 C41 103.9(3) . . ?
C2A C1A P6 115.3(6) . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A P6 124.6(6) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C88 N122 H12A 115.8 . . ?
C91 N122 H12A 115.8 . . ?
C91 N122 C88 128.4(5) . . ?
C107 N120 H12B 116.7 . . ?
C107 N120 C108 126.5(4) . . ?
C108 N120 H12B 116.7 . . ?
O119 N121 O118 124.3(6) . . ?
O119 N121 C113 117.5(7) . . ?
O118 N121 C113 118.2(6) . . ?
O116 N123 O115 124.5(5) . . ?
O116 N123 C96 117.8(5) . . ?
O115 N123 C96 117.6(5) . . ?
C63 C62 P8 117.4(4) . . ?
C67 C62 P8 123.5(4) . . ?
C67 C62 C63 118.8(5) . . ?
C23 C22 P5 119.1(4) . . ?
C23 C22 C27 119.0(5) . . ?
C27 C22 P5 121.9(4) . . ?
C69 C74 P9 116.1(4) . . ?
C73 C74 P9 124.5(4) . . ?
C73 C74 C69 119.3(5) . . ?
C17 C16 P4 122.4(4) . . ?
C21 C16 P4 119.5(4) . . ?
C21 C16 C17 117.6(5) . . ?
C29 C28 P5 121.8(4) . . ?
C33 C28 P5 119.3(4) . . ?
C33 C28 C29 118.4(5) . . ?
C106 C105 H10A 120.0 . . ?
C106 C105 C108 120.0(5) . . ?
C108 C105 H10A 120.0 . . ?
P6 C41 H41A 109.7 . . ?
P6 C41 H41B 109.7 . . ?
P4 C41 P6 110.0(3) . . ?
P4 C41 H41A 109.7 . . ?
P4 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C45 C40 P7 118.3(5) . . ?
C45 C40 C1B 117.5(5) . . ?
C1B C40 P7 124.1(4) . . ?
C109 C110 C107 117.9(5) . . ?
C111 C110 C109 120.2(5) . . ?
C111 C110 C107 121.9(5) . . ?
C35 C34 P7 118.5(5) . . ?
C35 C34 C39 117.8(6) . . ?
C39 C34 P7 122.8(5) . . ?
C71 C72 H72A 119.8 . . ?
C71 C72 C73 120.3(6) . . ?
C73 C72 H72A 119.8 . . ?
C87 C88 N122 123.9(5) . . ?
C89 C88 N122 117.2(5) . . ?
C89 C88 C87 118.9(4) . . ?
C83 C84 C85 175.2(6) . . ?
C57 C56 P8 119.1(4) . . ?
C57 C56 C61 118.7(4) . . ?
C61 C56 P8 122.1(4) . . ?
C72 C71 H71A 119.9 . . ?
C70 C71 C72 120.2(5) . . ?
C70 C71 H71A 119.9 . . ?
C90 C85 C84 119.3(5) . . ?
C86 C85 C84 122.8(5) . . ?
C86 C85 C90 117.9(5) . . ?
C11 C10 P4 118.3(4) . . ?
C11 C10 C15 119.4(5) . . ?
C15 C10 P4 122.2(5) . . ?
C40 C45 H45A 119.7 . . ?
C40 C45 C44 120.7(6) . . ?
C44 C45 H45A 119.7 . . ?
C19 C18 H18A 119.4 . . ?
C19 C18 C17 121.2(6) . . ?
C17 C18 H18A 119.4 . . ?
C110 C109 H10B 119.8 . . ?
C333 C109 C110 120.4(5) . . ?
C333 C109 H10B 119.8 . . ?
C76 C77 H77A 119.7 . . ?
C76 C77 C78 120.6(6) . . ?
C78 C77 H77A 119.7 . . ?
Cu3 C83 Cu1 68.72(15) . . ?
Cu3 C83 Cu2 74.25(16) . . ?
Cu2 C83 Cu1 73.14(15) . . ?
C84 C83 Cu1 122.6(4) . . ?
C84 C83 Cu3 157.4(5) . . ?
C84 C83 Cu2 126.3(4) . . ?
C99 C100 C101 174.4(5) . . ?
C76 C75 P9 117.9(4) . . ?
C76 C75 C80 119.2(5) . . ?
C80 C75 P9 122.9(4) . . ?
C106 C101 C100 122.7(4) . . ?
C106 C101 C102 117.8(4) . . ?
C102 C101 C100 119.3(4) . . ?
C105 C106 C101 121.5(5) . . ?
C105 C106 H10C 119.3 . . ?
C101 C106 H10C 119.3 . . ?
N120 C107 C110 114.5(4) . . ?
O117 C107 N120 124.2(4) . . ?
O117 C107 C110 121.3(4) . . ?
Cu1 C99 Cu2 76.22(15) . . ?
Cu3 C99 Cu1 73.83(15) . . ?
Cu3 C99 Cu2 70.98(14) . . ?
C100 C99 Cu1 132.5(4) . . ?
C100 C99 Cu3 149.1(4) . . ?
C100 C99 Cu2 124.8(4) . . ?
N122 C91 C92 115.8(5) . . ?
O114 C91 N122 124.1(5) . . ?
O114 C91 C92 120.1(5) . . ?
C113 C112 H11A 120.7 . . ?
C113 C112 C111 118.6(6) . . ?
C111 C112 H11A 120.7 . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 C22 119.6(6) . . ?
C24 C23 H23A 120.2 . . ?
C52 C46 P6 118.7(5) . . ?
C52 C46 C47 117.6(6) . . ?
C47 C46 P6 123.7(5) . . ?
C102 C103 H10D 119.8 . . ?
C102 C103 C108 120.3(5) . . ?
C108 C103 H10D 119.8 . . ?
C62 C63 H63A 120.1 . . ?
C64 C63 C62 119.8(5) . . ?
C64 C63 H63A 120.1 . . ?
C29 C30 H30A 119.7 . . ?
C31 C30 H30A 119.7 . . ?
C31 C30 C29 120.6(5) . . ?
C88 C87 H87A 120.4 . . ?
C86 C87 C88 119.3(5) . . ?
C86 C87 H87A 120.4 . . ?
C101 C102 H10E 119.5 . . ?
C103 C102 C101 121.0(5) . . ?
C103 C102 H10E 119.5 . . ?
C52 C51 H51A 119.8 . . ?
C50 C51 H51A 119.8 . . ?
C50 C51 C52 120.5(6) . . ?
C112 C113 N121 118.6(6) . . ?
C112 C113 C333 122.9(5) . . ?
C333 C113 N121 118.5(6) . . ?
C45 C44 H44A 119.8 . . ?
C43 C44 C45 120.4(6) . . ?
C43 C44 H44A 119.8 . . ?
C10 C11 H11B 119.7 . . ?
C10 C11 C12 120.6(6) . . ?
C12 C11 H11B 119.7 . . ?
C46 C52 H52A 119.4 . . ?
C51 C52 C46 121.1(6) . . ?
C51 C52 H52A 119.4 . . ?
C40 C1B H1A 119.6 . . ?
C40 C1B C42 120.8(6) . . ?
C42 C1B H1A 119.6 . . ?
C71 C70 H70A 120.2 . . ?
C71 C70 C69 119.7(5) . . ?
C69 C70 H70A 120.2 . . ?
C105 C108 N120 123.9(4) . . ?
C105 C108 C103 119.3(4) . . ?
C103 C108 N120 116.8(4) . . ?
C85 C90 H90A 119.9 . . ?
C89 C90 C85 120.2(5) . . ?
C89 C90 H90A 119.9 . . ?
C64 C65 H65A 120.0 . . ?
C64 C65 C66 120.0(6) . . ?
C66 C65 H65A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C14 C13 C12 120.0(6) . . ?
C18 C19 H19A 120.4 . . ?
C18 C19 C20 119.1(6) . . ?
C20 C19 H19A 120.4 . . ?
C74 C69 H69A 119.7 . . ?
C70 C69 C74 120.6(5) . . ?
C70 C69 H69A 119.7 . . ?
C95 C92 C91 118.2(5) . . ?
C95 C92 C98 119.3(5) . . ?
C98 C92 C91 122.4(5) . . ?
C63 C64 H64A 119.6 . . ?
C65 C64 C63 120.8(6) . . ?
C65 C64 H64A 119.6 . . ?
C56 C57 H57A 119.7 . . ?
C56 C57 C58 120.5(5) . . ?
C58 C57 H57A 119.7 . . ?
C77 C76 C75 120.3(6) . . ?
C77 C76 H76A 119.8 . . ?
C75 C76 H76A 119.8 . . ?
C110 C111 C112 119.9(6) . . ?
C110 C111 H11C 120.1 . . ?
C112 C111 H11C 120.1 . . ?
P8 C82 H82A 109.4 . . ?
P8 C82 H82B 109.4 . . ?
P7 C82 P8 111.3(3) . . ?
P7 C82 H82A 109.4 . . ?
P7 C82 H82B 109.4 . . ?
H82A C82 H82B 108.0 . . ?
C85 C86 H86A 119.0 . . ?
C87 C86 C85 122.0(5) . . ?
C87 C86 H86A 119.0 . . ?
C75 C80 H80A 120.1 . . ?
C79 C80 C75 119.7(5) . . ?
C79 C80 H80A 120.1 . . ?
C44 C43 H43A 119.6 . . ?
C44 C43 C42 120.8(6) . . ?
C42 C43 H43A 119.6 . . ?
C62 C67 H67A 119.7 . . ?
C62 C67 C66 120.6(5) . . ?
C66 C67 H67A 119.7 . . ?
C37 C36 H36A 120.0 . . ?
C37 C36 C35 120.0(8) . . ?
C35 C36 H36A 120.0 . . ?
C92 C95 H95A 119.8 . . ?
C92 C95 C93 120.4(6) . . ?
C93 C95 H95A 119.8 . . ?
P9 C81 P5 108.0(2) . . ?
P9 C81 H81A 110.1 . . ?
P9 C81 H81B 110.1 . . ?
P5 C81 H81A 110.1 . . ?
P5 C81 H81B 110.1 . . ?
H81A C81 H81B 108.4 . . ?
C57 C58 H58A 119.9 . . ?
C59 C58 C57 120.2(5) . . ?
C59 C58 H58A 119.9 . . ?
C22 C27 H27A 119.8 . . ?
C26 C27 C22 120.5(6) . . ?
C26 C27 H27A 119.8 . . ?
C109 C333 H33A 121.1 . . ?
C113 C333 C109 117.9(5) . . ?
C113 C333 H33A 121.1 . . ?
C65 C66 C67 119.9(6) . . ?
C65 C66 H66A 120.1 . . ?
C67 C66 H66A 120.1 . . ?
C16 C17 C18 120.5(6) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C96 C97 H97A 121.0 . . ?
C96 C97 C98 118.1(6) . . ?
C98 C97 H97A 121.0 . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C31 C32 C33 119.6(5) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 C28 120.1(5) . . ?
C30 C29 H29A 120.0 . . ?
C74 C73 H73A 120.0 . . ?
C72 C73 C74 120.0(5) . . ?
C72 C73 H73A 120.0 . . ?
C56 C61 H61A 119.7 . . ?
C60 C61 C56 120.7(5) . . ?
C60 C61 H61A 119.7 . . ?
C10 C15 H15A 119.9 . . ?
C14 C15 C10 120.2(6) . . ?
C14 C15 H15A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C36 C37 C38 120.2(8) . . ?
C38 C37 H37A 119.9 . . ?
C46 C47 H47A 119.7 . . ?
C48 C47 C46 120.5(6) . . ?
C48 C47 H47A 119.7 . . ?
C11 C12 C13 119.3(6) . . ?
C11 C12 H12C 120.3 . . ?
C13 C12 H12C 120.3 . . ?
C28 C33 C32 121.3(5) . . ?
C28 C33 H33B 119.4 . . ?
C32 C33 H33B 119.4 . . ?
C16 C21 H21A 119.0 . . ?
C16 C21 C20 122.0(6) . . ?
C20 C21 H21A 119.0 . . ?
C97 C96 N123 118.0(5) . . ?
C97 C96 C93 123.1(5) . . ?
C93 C96 N123 119.0(5) . . ?
C30 C31 C32 120.0(5) . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C61 C60 H60A 120.0 . . ?
C61 C60 C59 119.9(5) . . ?
C59 C60 H60A 120.0 . . ?
C92 C98 H98A 119.7 . . ?
C97 C98 C92 120.6(6) . . ?
C97 C98 H98A 119.7 . . ?
C19 C20 C21 119.5(7) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C88 C89 H89A 119.1 . . ?
C90 C89 C88 121.7(5) . . ?
C90 C89 H89A 119.1 . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H24A 119.7 . . ?
C58 C59 C60 119.9(5) . . ?
C58 C59 H59A 120.1 . . ?
C60 C59 H59A 120.1 . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 C13 120.4(7) . . ?
C15 C14 H14A 119.8 . . ?
C47 C48 H48A 119.4 . . ?
C50 C48 C47 121.1(7) . . ?
C50 C48 H48A 119.4 . . ?
C95 C93 H93A 120.8 . . ?
C96 C93 C95 118.4(5) . . ?
C96 C93 H93A 120.8 . . ?
C77 C78 H78A 120.4 . . ?
C79 C78 C77 119.3(6) . . ?
C79 C78 H78A 120.4 . . ?
C51 C50 H50A 120.4 . . ?
C48 C50 C51 119.2(7) . . ?
C48 C50 H50A 120.4 . . ?
C80 C79 H79A 119.6 . . ?
C78 C79 C80 120.8(6) . . ?
C78 C79 H79A 119.6 . . ?
C1B C42 H42A 120.1 . . ?
C43 C42 C1B 119.9(6) . . ?
C43 C42 H42A 120.1 . . ?
C27 C26 H26A 120.2 . . ?
C27 C26 C25 119.6(6) . . ?
C25 C26 H26A 120.2 . . ?
C34 C35 C36 121.1(7) . . ?
C34 C35 H35A 119.4 . . ?
C36 C35 H35A 119.4 . . ?
C24 C25 C26 120.9(6) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C37 C38 H38A 120.0 . . ?
C37 C38 C39 119.9(8) . . ?
C39 C38 H38A 120.0 . . ?
C34 C39 C38 119.5(8) . . ?
C34 C39 H39A 120.3 . . ?
C38 C39 H39A 120.3 . . ?
F1 B1 F2 109.6(3) . . ?
F1 B1 F3 109.4(3) . . ?
F2 B1 F3 109.6(3) . . ?
F4 B1 F1 109.5(3) . . ?
F4 B1 F2 109.4(3) . . ?
F4 B1 F3 109.4(3) . . ?
F1' B1' F2' 109.6(3) . . ?
F1' B1' F3' 109.6(3) . . ?
F1' B1' F4' 109.7(3) . . ?
F2' B1' F3' 109.4(3) . . ?
F2' B1' F4' 109.2(3) . . ?
F3' B1' F4' 109.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 Cu3 Cu2 P7 -178.80(4) . . . . ?
Cu1 Cu3 Cu2 P6 -6.92(9) . . . . ?
Cu1 Cu3 Cu2 C83 -72.29(18) . . . . ?
Cu1 Cu3 Cu2 C99 61.19(16) . . . . ?
Cu1 Cu3 P8 C62 -153.6(2) . . . . ?
Cu1 Cu3 P8 C56 78.5(3) . . . . ?
Cu1 Cu3 P8 C82 -40.9(2) . . . . ?
Cu1 Cu3 P9 C74 -150.54(18) . . . . ?
Cu1 Cu3 P9 C75 83.7(2) . . . . ?
Cu1 Cu3 P9 C81 -36.59(17) . . . . ?
Cu1 Cu3 C83 Cu2 77.66(12) . . . . ?
Cu1 Cu3 C83 C84 -124.8(12) . . . . ?
Cu1 Cu3 C99 Cu2 -80.66(12) . . . . ?
Cu1 Cu3 C99 C100 152.5(9) . . . . ?
Cu1 Cu2 P7 C40 -105.2(2) . . . . ?
Cu1 Cu2 P7 C34 129.4(2) . . . . ?
Cu1 Cu2 P7 C82 16.8(2) . . . . ?
Cu1 Cu2 P6 C1 -152.3(3) . . . . ?
Cu1 Cu2 P6 C1A -152.7(4) . . . . ?
Cu1 Cu2 P6 C41 -34.9(2) . . . . ?
Cu1 Cu2 P6 C46 84.3(2) . . . . ?
Cu1 Cu2 C83 Cu3 -72.03(12) . . . . ?
Cu1 Cu2 C83 C84 118.5(6) . . . . ?
Cu1 Cu2 C99 Cu3 77.37(13) . . . . ?
Cu1 Cu2 C99 C100 -132.6(5) . . . . ?
Cu1 P5 C22 C23 2.7(5) . . . . ?
Cu1 P5 C22 C27 -179.3(4) . . . . ?
Cu1 P5 C28 C29 -86.7(4) . . . . ?
Cu1 P5 C28 C33 85.8(4) . . . . ?
Cu1 P5 C81 P9 -41.6(3) . . . . ?
Cu1 P4 C16 C17 100.5(5) . . . . ?
Cu1 P4 C16 C21 -71.0(6) . . . . ?
Cu1 P4 C41 P6 -41.0(3) . . . . ?
Cu1 P4 C10 C11 6.0(6) . . . . ?
Cu1 P4 C10 C15 -173.9(5) . . . . ?
Cu3 Cu1 Cu2 P7 2.56(9) . . . . ?
Cu3 Cu1 Cu2 P6 176.41(5) . . . . ?
Cu3 Cu1 Cu2 C83 61.55(17) . . . . ?
Cu3 Cu1 Cu2 C99 -64.33(17) . . . . ?
Cu3 Cu1 P5 C22 -106.3(2) . . . . ?
Cu3 Cu1 P5 C28 130.83(17) . . . . ?
Cu3 Cu1 P5 C81 14.35(17) . . . . ?
Cu3 Cu1 P4 C16 107.0(2) . . . . ?
Cu3 Cu1 P4 C41 -10.6(2) . . . . ?
Cu3 Cu1 P4 C10 -130.0(2) . . . . ?
Cu3 Cu1 C83 Cu2 -79.27(13) . . . . ?
Cu3 Cu1 C83 C84 158.0(6) . . . . ?
Cu3 Cu1 C99 Cu2 73.84(12) . . . . ?
Cu3 Cu1 C99 C100 -161.2(6) . . . . ?
Cu3 Cu2 P7 C40 -103.0(2) . . . . ?
Cu3 Cu2 P7 C34 131.6(2) . . . . ?
Cu3 Cu2 P7 C82 18.91(18) . . . . ?
Cu3 Cu2 P6 C1 -146.5(3) . . . . ?
Cu3 Cu2 P6 C1A -146.9(4) . . . . ?
Cu3 Cu2 P6 C41 -29.1(2) . . . . ?
Cu3 Cu2 P6 C46 90.1(3) . . . . ?
Cu3 Cu2 C83 Cu1 72.03(12) . . . . ?
Cu3 Cu2 C83 C84 -169.5(6) . . . . ?
Cu3 Cu2 C99 Cu1 -77.37(13) . . . . ?
Cu3 Cu2 C99 C100 150.0(5) . . . . ?
Cu3 P8 C62 C63 59.9(4) . . . . ?
Cu3 P8 C62 C67 -113.6(4) . . . . ?
Cu3 P8 C56 C57 -6.2(5) . . . . ?
Cu3 P8 C56 C61 175.8(4) . . . . ?
Cu3 P8 C82 P7 47.6(3) . . . . ?
Cu3 P9 C74 C69 45.5(4) . . . . ?
Cu3 P9 C74 C73 -129.9(4) . . . . ?
Cu3 P9 C75 C76 14.8(5) . . . . ?
Cu3 P9 C75 C80 -163.5(4) . . . . ?
Cu3 P9 C81 P5 52.4(2) . . . . ?
Cu2 Cu1 Cu3 P8 13.23(13) . . . . ?
Cu2 Cu1 Cu3 P9 -178.54(4) . . . . ?
Cu2 Cu1 Cu3 C83 -61.82(16) . . . . ?
Cu2 Cu1 Cu3 C99 67.72(17) . . . . ?
Cu2 Cu1 P5 C22 -125.0(2) . . . . ?
Cu2 Cu1 P5 C28 112.10(19) . . . . ?
Cu2 Cu1 P5 C81 -4.4(2) . . . . ?
Cu2 Cu1 P4 C16 131.6(2) . . . . ?
Cu2 Cu1 P4 C41 14.0(2) . . . . ?
Cu2 Cu1 P4 C10 -105.4(2) . . . . ?
Cu2 Cu1 C83 Cu3 79.27(13) . . . . ?
Cu2 Cu1 C83 C84 -122.7(5) . . . . ?
Cu2 Cu1 C99 Cu3 -73.84(12) . . . . ?
Cu2 Cu1 C99 C100 124.9(6) . . . . ?
Cu2 Cu3 P8 C62 -141.53(18) . . . . ?
Cu2 Cu3 P8 C56 90.5(2) . . . . ?
Cu2 Cu3 P8 C82 -28.86(17) . . . . ?
Cu2 Cu3 P9 C74 -154.1(2) . . . . ?
Cu2 Cu3 P9 C75 80.2(2) . . . . ?
Cu2 Cu3 P9 C81 -40.1(2) . . . . ?
Cu2 Cu3 C83 Cu1 -77.66(12) . . . . ?
Cu2 Cu3 C83 C84 157.5(13) . . . . ?
Cu2 Cu3 C99 Cu1 80.66(12) . . . . ?
Cu2 Cu3 C99 C100 -126.8(8) . . . . ?
Cu2 P7 C40 C45 -30.3(6) . . . . ?
Cu2 P7 C40 C1B 145.4(4) . . . . ?
Cu2 P7 C34 C35 -54.7(7) . . . . ?
Cu2 P7 C34 C39 136.2(6) . . . . ?
Cu2 P7 C82 P8 -43.5(3) . . . . ?
Cu2 P6 C1 C2 113.6(5) . . . . ?
Cu2 P6 C1 C6 -70.3(5) . . . . ?
Cu2 P6 C1A C2A 56.2(7) . . . . ?
Cu2 P6 C1A C6A -127.1(6) . . . . ?
Cu2 P6 C41 P4 51.7(3) . . . . ?
Cu2 P6 C46 C52 12.7(6) . . . . ?
Cu2 P6 C46 C47 -165.7(5) . . . . ?
P8 Cu3 Cu2 Cu1 -175.69(4) . . . . ?
P8 Cu3 Cu2 P7 5.51(5) . . . . ?
P8 Cu3 Cu2 P6 177.39(9) . . . . ?
P8 Cu3 Cu2 C83 112.01(18) . . . . ?
P8 Cu3 Cu2 C99 -114.50(16) . . . . ?
P8 Cu3 P9 C74 25.51(19) . . . . ?
P8 Cu3 P9 C75 -100.3(2) . . . . ?
P8 Cu3 P9 C81 139.46(17) . . . . ?
P8 Cu3 C83 Cu1 -160.18(6) . . . . ?
P8 Cu3 C83 Cu2 -82.51(13) . . . . ?
P8 Cu3 C83 C84 75.0(12) . . . . ?
P8 Cu3 C99 Cu1 163.08(7) . . . . ?
P8 Cu3 C99 Cu2 82.42(12) . . . . ?
P8 Cu3 C99 C100 -44.4(8) . . . . ?
P8 C62 C63 C64 -177.1(4) . . . . ?
P8 C62 C67 C66 176.2(4) . . . . ?
P8 C56 C57 C58 -179.2(5) . . . . ?
P8 C56 C61 C60 -179.4(5) . . . . ?
P9 Cu3 Cu2 Cu1 3.91(11) . . . . ?
P9 Cu3 Cu2 P7 -174.89(11) . . . . ?
P9 Cu3 Cu2 P6 -3.01(17) . . . . ?
P9 Cu3 Cu2 C83 -68.4(2) . . . . ?
P9 Cu3 Cu2 C99 65.10(19) . . . . ?
P9 Cu3 P8 C62 38.62(19) . . . . ?
P9 Cu3 P8 C56 -89.4(2) . . . . ?
P9 Cu3 P8 C82 151.29(17) . . . . ?
P9 Cu3 C83 Cu1 79.76(12) . . . . ?
P9 Cu3 C83 Cu2 157.42(7) . . . . ?
P9 Cu3 C83 C84 -45.0(12) . . . . ?
P9 Cu3 C99 Cu1 -78.04(13) . . . . ?
P9 Cu3 C99 Cu2 -158.70(6) . . . . ?
P9 Cu3 C99 C100 74.5(8) . . . . ?
P9 C74 C69 C70 -174.6(4) . . . . ?
P9 C74 C73 C72 175.5(4) . . . . ?
P9 C75 C76 C77 -177.7(5) . . . . ?
P9 C75 C80 C79 177.7(5) . . . . ?
P5 Cu1 Cu3 Cu2 -170.07(4) . . . . ?
P5 Cu1 Cu3 P8 -156.85(13) . . . . ?
P5 Cu1 Cu3 P9 11.39(5) . . . . ?
P5 Cu1 Cu3 C83 128.11(16) . . . . ?
P5 Cu1 Cu3 C99 -102.35(17) . . . . ?
P5 Cu1 Cu2 Cu3 22.11(9) . . . . ?
P5 Cu1 Cu2 P7 24.68(15) . . . . ?
P5 Cu1 Cu2 P6 -161.48(10) . . . . ?
P5 Cu1 Cu2 C83 83.67(19) . . . . ?
P5 Cu1 Cu2 C99 -42.21(19) . . . . ?
P5 Cu1 P4 C16 -52.1(2) . . . . ?
P5 Cu1 P4 C41 -169.7(2) . . . . ?
P5 Cu1 P4 C10 70.9(2) . . . . ?
P5 Cu1 C83 Cu3 -68.24(15) . . . . ?
P5 Cu1 C83 Cu2 -147.51(8) . . . . ?
P5 Cu1 C83 C84 89.8(5) . . . . ?
P5 Cu1 C99 Cu3 87.82(11) . . . . ?
P5 Cu1 C99 Cu2 161.66(8) . . . . ?
P5 Cu1 C99 C100 -73.4(6) . . . . ?
P5 C22 C23 C24 178.8(5) . . . . ?
P5 C22 C27 C26 -178.5(5) . . . . ?
P5 C28 C29 C30 173.1(4) . . . . ?
P5 C28 C33 C32 -173.0(4) . . . . ?
P7 Cu2 P6 C1 24.5(3) . . . . ?
P7 Cu2 P6 C1A 24.1(4) . . . . ?
P7 Cu2 P6 C41 141.9(2) . . . . ?
P7 Cu2 P6 C46 -98.9(2) . . . . ?
P7 Cu2 C83 Cu1 155.33(7) . . . . ?
P7 Cu2 C83 Cu3 83.30(13) . . . . ?
P7 Cu2 C83 C84 -86.2(5) . . . . ?
P7 Cu2 C99 Cu1 -151.32(8) . . . . ?
P7 Cu2 C99 Cu3 -73.95(13) . . . . ?
P7 Cu2 C99 C100 76.0(5) . . . . ?
P7 C40 C45 C44 176.7(5) . . . . ?
P7 C40 C1B C42 -174.8(5) . . . . ?
P7 C34 C35 C36 -178.5(7) . . . . ?
P7 C34 C39 C38 175.7(7) . . . . ?
P6 Cu2 P7 C40 81.7(2) . . . . ?
P6 Cu2 P7 C34 -43.7(2) . . . . ?
P6 Cu2 P7 C82 -156.39(17) . . . . ?
P6 Cu2 C83 Cu1 -77.40(12) . . . . ?
P6 Cu2 C83 Cu3 -149.43(9) . . . . ?
P6 Cu2 C83 C84 41.1(6) . . . . ?
P6 Cu2 C99 Cu1 71.08(14) . . . . ?
P6 Cu2 C99 Cu3 148.45(8) . . . . ?
P6 Cu2 C99 C100 -61.6(5) . . . . ?
P6 C1 C2 C3 176.0(7) . . . . ?
P6 C1 C6 C5 -176.1(7) . . . . ?
P6 C1A C2A C3A 176.8(9) . . . . ?
P6 C1A C6A C5A -176.5(10) . . . . ?
P6 C46 C52 C51 -179.5(5) . . . . ?
P6 C46 C47 C48 178.6(6) . . . . ?
C1 P6 C1A C2A 53(4) . . . . ?
C1 P6 C1A C6A -130(4) . . . . ?
C1 P6 C41 P4 174.9(4) . . . . ?
C1 P6 C46 C52 -115.4(5) . . . . ?
C1 P6 C46 C47 66.2(7) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
P4 Cu1 Cu3 Cu2 29.32(9) . . . . ?
P4 Cu1 Cu3 P8 42.54(17) . . . . ?
P4 Cu1 Cu3 P9 -149.22(9) . . . . ?
P4 Cu1 Cu3 C83 -32.50(18) . . . . ?
P4 Cu1 Cu3 C99 97.04(19) . . . . ?
P4 Cu1 Cu2 Cu3 -165.51(4) . . . . ?
P4 Cu1 Cu2 P7 -162.95(9) . . . . ?
P4 Cu1 Cu2 P6 10.90(5) . . . . ?
P4 Cu1 Cu2 C83 -103.96(17) . . . . ?
P4 Cu1 Cu2 C99 130.16(17) . . . . ?
P4 Cu1 P5 C22 63.2(2) . . . . ?
P4 Cu1 P5 C28 -59.69(18) . . . . ?
P4 Cu1 P5 C81 -176.17(16) . . . . ?
P4 Cu1 C83 Cu3 163.65(9) . . . . ?
P4 Cu1 C83 Cu2 84.38(12) . . . . ?
P4 Cu1 C83 C84 -38.3(5) . . . . ?
P4 Cu1 C99 Cu3 -141.99(9) . . . . ?
P4 Cu1 C99 Cu2 -68.15(16) . . . . ?
P4 Cu1 C99 C100 56.8(6) . . . . ?
P4 C16 C17 C18 -175.0(5) . . . . ?
P4 C16 C21 C20 172.0(6) . . . . ?
P4 C10 C11 C12 -179.9(5) . . . . ?
P4 C10 C15 C14 179.6(6) . . . . ?
C1A P6 C1 C2 -69(4) . . . . ?
C1A P6 C1 C6 107(4) . . . . ?
C1A P6 C41 P4 -178.4(4) . . . . ?
C1A P6 C46 C52 -120.9(6) . . . . ?
C1A P6 C46 C47 60.7(7) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
N122 C88 C87 C86 -178.3(5) . . . . ?
N122 C88 C89 C90 178.3(5) . . . . ?
N122 C91 C92 C95 -155.1(5) . . . . ?
N122 C91 C92 C98 25.4(7) . . . . ?
N121 C113 C333 C109 -177.6(5) . . . . ?
N123 C96 C93 C95 -179.3(5) . . . . ?
O114 C91 C92 C95 23.6(8) . . . . ?
O114 C91 C92 C98 -156.0(5) . . . . ?
O119 N121 C113 C112 7.1(8) . . . . ?
O119 N121 C113 C333 -174.2(6) . . . . ?
O118 N121 C113 C112 -172.1(5) . . . . ?
O118 N121 C113 C333 6.6(8) . . . . ?
O116 N123 C96 C97 21.6(7) . . . . ?
O116 N123 C96 C93 -158.6(5) . . . . ?
O115 N123 C96 C97 -157.2(5) . . . . ?
O115 N123 C96 C93 22.6(8) . . . . ?
C62 P8 C56 C57 -138.7(4) . . . . ?
C62 P8 C56 C61 43.3(5) . . . . ?
C62 P8 C82 P7 168.7(3) . . . . ?
C62 C63 C64 C65 1.7(9) . . . . ?
C62 C67 C66 C65 -0.9(9) . . . . ?
C22 P5 C28 C29 141.2(4) . . . . ?
C22 P5 C28 C33 -46.2(5) . . . . ?
C22 P5 C81 P9 88.8(3) . . . . ?
C22 C23 C24 C25 -0.6(10) . . . . ?
C22 C27 C26 C25 0.1(10) . . . . ?
C74 P9 C75 C76 -115.5(5) . . . . ?
C74 P9 C75 C80 66.2(5) . . . . ?
C74 P9 C81 P5 174.4(2) . . . . ?
C16 P4 C41 P6 -166.4(3) . . . . ?
C16 P4 C10 C11 135.1(5) . . . . ?
C16 P4 C10 C15 -44.9(6) . . . . ?
C16 C21 C20 C19 3.5(12) . . . . ?
C28 P5 C22 C23 130.3(5) . . . . ?
C28 P5 C22 C27 -51.7(5) . . . . ?
C28 P5 C81 P9 -163.5(2) . . . . ?
C41 P6 C1 C2 -7.1(6) . . . . ?
C41 P6 C1 C6 168.9(5) . . . . ?
C41 P6 C1A C2A -66.2(6) . . . . ?
C41 P6 C1A C6A 110.5(7) . . . . ?
C41 P6 C46 C52 135.4(5) . . . . ?
C41 P6 C46 C47 -43.0(6) . . . . ?
C41 P4 C16 C17 -136.6(5) . . . . ?
C41 P4 C16 C21 52.0(6) . . . . ?
C41 P4 C10 C11 -117.9(5) . . . . ?
C41 P4 C10 C15 62.2(6) . . . . ?
C40 P7 C34 C35 173.3(6) . . . . ?
C40 P7 C34 C39 4.2(8) . . . . ?
C40 P7 C82 P8 85.1(3) . . . . ?
C40 C45 C44 C43 -1.3(10) . . . . ?
C40 C1B C42 C43 -2.0(10) . . . . ?
C110 C109 C333 C113 2.5(8) . . . . ?
C34 P7 C40 C45 101.2(5) . . . . ?
C34 P7 C40 C1B -83.1(6) . . . . ?
C34 P7 C82 P8 -167.1(3) . . . . ?
C72 C71 C70 C69 1.4(9) . . . . ?
C88 N122 C91 O114 -7.0(9) . . . . ?
C88 N122 C91 C92 171.6(5) . . . . ?
C88 C87 C86 C85 0.7(8) . . . . ?
C84 C85 C90 C89 178.7(5) . . . . ?
C84 C85 C86 C87 -178.9(5) . . . . ?
C56 P8 C62 C63 -162.9(4) . . . . ?
C56 P8 C62 C67 23.6(5) . . . . ?
C56 P8 C82 P7 -83.9(3) . . . . ?
C56 C57 C58 C59 -1.4(9) . . . . ?
C56 C61 C60 C59 -1.5(10) . . . . ?
C71 C72 C73 C74 -0.7(9) . . . . ?
C71 C70 C69 C74 -1.9(8) . . . . ?
C85 C84 C83 Cu1 -46(7) . . . . ?
C85 C84 C83 Cu3 69(8) . . . . ?
C85 C84 C83 Cu2 -138(7) . . . . ?
C85 C90 C89 C88 -0.2(9) . . . . ?
C10 P4 C16 C17 -28.5(6) . . . . ?
C10 P4 C16 C21 160.1(5) . . . . ?
C10 P4 C41 P6 85.2(3) . . . . ?
C10 C11 C12 C13 0.7(11) . . . . ?
C10 C15 C14 C13 0.0(13) . . . . ?
C45 C40 C1B C42 0.9(9) . . . . ?
C45 C44 C43 C42 0.1(11) . . . . ?
C18 C19 C20 C21 -3.8(13) . . . . ?
C109 C110 C107 N120 -144.2(5) . . . . ?
C109 C110 C107 O117 34.8(7) . . . . ?
C109 C110 C111 C112 1.7(8) . . . . ?
C77 C78 C79 C80 2.0(11) . . . . ?
C83 Cu1 Cu3 Cu2 61.82(16) . . . . ?
C83 Cu1 Cu3 P8 75.0(2) . . . . ?
C83 Cu1 Cu3 P9 -116.72(16) . . . . ?
C83 Cu1 Cu3 C99 129.5(2) . . . . ?
C83 Cu1 Cu2 Cu3 -61.55(17) . . . . ?
C83 Cu1 Cu2 P7 -58.99(19) . . . . ?
C83 Cu1 Cu2 P6 114.86(17) . . . . ?
C83 Cu1 Cu2 C99 -125.9(2) . . . . ?
C83 Cu1 P5 C22 -61.1(2) . . . . ?
C83 Cu1 P5 C28 176.0(2) . . . . ?
C83 Cu1 P5 C81 59.5(2) . . . . ?
C83 Cu1 P4 C16 82.2(2) . . . . ?
C83 Cu1 P4 C41 -35.4(2) . . . . ?
C83 Cu1 P4 C10 -154.8(3) . . . . ?
C83 Cu1 C99 Cu3 -35.80(16) . . . . ?
C83 Cu1 C99 Cu2 38.04(16) . . . . ?
C83 Cu1 C99 C100 163.0(6) . . . . ?
C83 Cu3 Cu2 Cu1 72.29(18) . . . . ?
C83 Cu3 Cu2 P7 -106.50(18) . . . . ?
C83 Cu3 Cu2 P6 65.4(2) . . . . ?
C83 Cu3 Cu2 C99 133.5(2) . . . . ?
C83 Cu3 P8 C62 -86.9(2) . . . . ?
C83 Cu3 P8 C56 145.1(3) . . . . ?
C83 Cu3 P8 C82 25.7(2) . . . . ?
C83 Cu3 P9 C74 149.0(2) . . . . ?
C83 Cu3 P9 C75 23.3(3) . . . . ?
C83 Cu3 P9 C81 -97.0(2) . . . . ?
C83 Cu3 C99 Cu1 43.69(19) . . . . ?
C83 Cu3 C99 Cu2 -36.97(18) . . . . ?
C83 Cu3 C99 C100 -163.8(8) . . . . ?
C83 Cu2 P7 C40 -153.8(3) . . . . ?
C83 Cu2 P7 C34 80.8(3) . . . . ?
C83 Cu2 P7 C82 -31.9(2) . . . . ?
C83 Cu2 P6 C1 -97.0(3) . . . . ?
C83 Cu2 P6 C1A -97.4(4) . . . . ?
C83 Cu2 P6 C41 20.4(2) . . . . ?
C83 Cu2 P6 C46 139.6(3) . . . . ?
C83 Cu2 C99 Cu1 -43.03(18) . . . . ?
C83 Cu2 C99 Cu3 34.34(17) . . . . ?
C83 Cu2 C99 C100 -175.7(5) . . . . ?
C83 C84 C85 C90 -19(7) . . . . ?
C83 C84 C85 C86 160(7) . . . . ?
C100 C101 C106 C105 -176.7(5) . . . . ?
C100 C101 C102 C103 176.4(5) . . . . ?
C75 P9 C74 C69 178.1(4) . . . . ?
C75 P9 C74 C73 2.7(5) . . . . ?
C75 P9 C81 P5 -76.1(3) . . . . ?
C75 C80 C79 C78 -0.7(10) . . . . ?
C101 C100 C99 Cu1 -106(6) . . . . ?
C101 C100 C99 Cu3 111(6) . . . . ?
C101 C100 C99 Cu2 -2(6) . . . . ?
C106 C105 C108 N120 -179.7(5) . . . . ?
C106 C105 C108 C103 0.2(8) . . . . ?
C106 C101 C102 C103 -0.5(8) . . . . ?
C107 N120 C108 C105 20.9(9) . . . . ?
C107 N120 C108 C103 -159.0(5) . . . . ?
C107 C110 C109 C333 177.6(5) . . . . ?
C107 C110 C111 C112 -179.8(5) . . . . ?
C99 Cu1 Cu3 Cu2 -67.72(17) . . . . ?
C99 Cu1 Cu3 P8 -54.5(2) . . . . ?
C99 Cu1 Cu3 P9 113.74(17) . . . . ?
C99 Cu1 Cu3 C83 -129.5(2) . . . . ?
C99 Cu1 Cu2 Cu3 64.33(17) . . . . ?
C99 Cu1 Cu2 P7 66.89(19) . . . . ?
C99 Cu1 Cu2 P6 -119.26(17) . . . . ?
C99 Cu1 Cu2 C83 125.9(2) . . . . ?
C99 Cu1 P5 C22 -159.4(2) . . . . ?
C99 Cu1 P5 C28 77.7(2) . . . . ?
C99 Cu1 P5 C81 -38.8(2) . . . . ?
C99 Cu1 P4 C16 -178.9(3) . . . . ?
C99 Cu1 P4 C41 63.5(3) . . . . ?
C99 Cu1 P4 C10 -55.9(3) . . . . ?
C99 Cu1 C83 Cu3 37.84(17) . . . . ?
C99 Cu1 C83 Cu2 -41.43(18) . . . . ?
C99 Cu1 C83 C84 -164.1(5) . . . . ?
C99 Cu3 Cu2 Cu1 -61.19(16) . . . . ?
C99 Cu3 Cu2 P7 120.02(16) . . . . ?
C99 Cu3 Cu2 P6 -68.11(18) . . . . ?
C99 Cu3 Cu2 C83 -133.5(2) . . . . ?
C99 Cu3 P8 C62 160.6(2) . . . . ?
C99 Cu3 P8 C56 32.6(3) . . . . ?
C99 Cu3 P8 C82 -86.7(2) . . . . ?
C99 Cu3 P9 C74 -98.6(2) . . . . ?
C99 Cu3 P9 C75 135.6(2) . . . . ?
C99 Cu3 P9 C81 15.4(2) . . . . ?
C99 Cu3 C83 Cu1 -38.98(16) . . . . ?
C99 Cu3 C83 Cu2 38.69(18) . . . . ?
C99 Cu3 C83 C84 -163.8(12) . . . . ?
C99 Cu2 P7 C40 -54.5(3) . . . . ?
C99 Cu2 P7 C34 -179.9(3) . . . . ?
C99 Cu2 P7 C82 67.4(2) . . . . ?
C99 Cu2 P6 C1 162.1(3) . . . . ?
C99 Cu2 P6 C1A 161.7(4) . . . . ?
C99 Cu2 P6 C41 -80.5(2) . . . . ?
C99 Cu2 P6 C46 38.7(3) . . . . ?
C99 Cu2 C83 Cu1 37.72(16) . . . . ?
C99 Cu2 C83 Cu3 -34.31(17) . . . . ?
C99 Cu2 C83 C84 156.2(5) . . . . ?
C99 C100 C101 C106 131(5) . . . . ?
C99 C100 C101 C102 -46(6) . . . . ?
C91 N122 C88 C87 9.0(8) . . . . ?
C91 N122 C88 C89 -167.8(5) . . . . ?
C91 C92 C95 C93 177.7(5) . . . . ?
C91 C92 C98 C97 179.9(5) . . . . ?
C112 C113 C333 C109 1.1(8) . . . . ?
C23 C22 C27 C26 -0.5(9) . . . . ?
C23 C24 C25 C26 0.2(10) . . . . ?
C46 P6 C1 C2 -115.9(5) . . . . ?
C46 P6 C1 C6 60.2(6) . . . . ?
C46 P6 C1A C2A -172.3(6) . . . . ?
C46 P6 C1A C6A 4.3(8) . . . . ?
C46 P6 C41 P4 -75.9(4) . . . . ?
C46 C47 C48 C50 -0.5(13) . . . . ?
C63 C62 C67 C66 2.8(8) . . . . ?
C87 C88 C89 C90 1.3(8) . . . . ?
C102 C101 C106 C105 0.1(8) . . . . ?
C102 C103 C108 N120 179.3(5) . . . . ?
C102 C103 C108 C105 -0.6(8) . . . . ?
C113 C112 C111 C110 1.7(9) . . . . ?
C44 C43 C42 C1B 1.5(11) . . . . ?
C11 C10 C15 C14 -0.4(11) . . . . ?
C52 C46 C47 C48 0.2(11) . . . . ?
C52 C51 C50 C48 -2.4(12) . . . . ?
C1B C40 C45 C44 0.7(9) . . . . ?
C108 N120 C107 O117 -1.2(9) . . . . ?
C108 N120 C107 C110 177.7(5) . . . . ?
C108 C105 C106 C101 0.0(8) . . . . ?
C108 C103 C102 C101 0.7(8) . . . . ?
C90 C85 C86 C87 0.4(8) . . . . ?
C19 C18 C17 C16 3.1(11) . . . . ?
C69 C74 C73 C72 0.3(8) . . . . ?
C92 C95 C93 C96 2.3(9) . . . . ?
C64 C65 C66 C67 -0.6(9) . . . . ?
C57 C56 C61 C60 2.6(9) . . . . ?
C57 C58 C59 C60 2.6(10) . . . . ?
C76 C77 C78 C79 -1.9(11) . . . . ?
C76 C75 C80 C79 -0.6(9) . . . . ?
C111 C110 C109 C333 -3.8(8) . . . . ?
C111 C110 C107 N120 37.3(7) . . . . ?
C111 C110 C107 O117 -143.8(6) . . . . ?
C111 C112 C113 N121 175.5(5) . . . . ?
C111 C112 C113 C333 -3.1(9) . . . . ?
C82 P8 C62 C63 -56.1(4) . . . . ?
C82 P8 C62 C67 130.4(4) . . . . ?
C82 P8 C56 C57 115.3(5) . . . . ?
C82 P8 C56 C61 -62.7(5) . . . . ?
C82 P7 C40 C45 -154.5(5) . . . . ?
C82 P7 C40 C1B 21.1(6) . . . . ?
C82 P7 C34 C35 64.1(7) . . . . ?
C82 P7 C34 C39 -105.0(7) . . . . ?
C86 C85 C90 C89 -0.7(8) . . . . ?
C80 C75 C76 C77 0.7(9) . . . . ?
C67 C62 C63 C64 -3.2(8) . . . . ?
C36 C37 C38 C39 -12.4(16) . . . . ?
C95 C92 C98 C97 0.4(8) . . . . ?
C81 P9 C74 C69 -72.6(4) . . . . ?
C81 P9 C74 C73 112.0(5) . . . . ?
C81 P9 C75 C76 137.3(5) . . . . ?
C81 P9 C75 C80 -41.0(5) . . . . ?
C81 P5 C22 C23 -121.2(5) . . . . ?
C81 P5 C22 C27 56.7(5) . . . . ?
C81 P5 C28 C29 33.3(5) . . . . ?
C81 P5 C28 C33 -154.1(4) . . . . ?
C27 C22 C23 C24 0.7(9) . . . . ?
C27 C26 C25 C24 0.0(10) . . . . ?
C66 C65 C64 C63 0.2(10) . . . . ?
C17 C16 C21 C20 0.1(10) . . . . ?
C17 C18 C19 C20 0.6(13) . . . . ?
C97 C96 C93 C95 0.5(9) . . . . ?
C29 C28 C33 C32 -0.2(8) . . . . ?
C29 C30 C31 C32 0.0(9) . . . . ?
C73 C74 C69 C70 1.0(8) . . . . ?
C73 C72 C71 C70 -0.1(9) . . . . ?
C61 C56 C57 C58 -1.2(8) . . . . ?
C61 C60 C59 C58 -1.1(10) . . . . ?
C15 C10 C11 C12 0.1(10) . . . . ?
C37 C36 C35 C34 0.6(14) . . . . ?
C37 C38 C39 C34 3.8(15) . . . . ?
C47 C46 C52 C51 -1.1(10) . . . . ?
C47 C48 C50 C51 1.6(13) . . . . ?
C12 C13 C14 C15 0.8(13) . . . . ?
C33 C28 C29 C30 0.5(8) . . . . ?
C33 C32 C31 C30 0.3(9) . . . . ?
C21 C16 C17 C18 -3.4(10) . . . . ?
C96 C97 C98 C92 2.3(8) . . . . ?
C31 C30 C29 C28 -0.4(9) . . . . ?
C31 C32 C33 C28 -0.2(9) . . . . ?
C98 C92 C95 C93 -2.7(8) . . . . ?
C98 C97 C96 N123 177.0(5) . . . . ?
C98 C97 C96 C93 -2.8(9) . . . . ?
C89 C88 C87 C86 -1.5(8) . . . . ?
C14 C13 C12 C11 -1.1(12) . . . . ?
C78 C77 C76 C75 0.6(11) . . . . ?
C50 C51 C52 C46 2.2(10) . . . . ?
C35 C34 C39 C38 6.5(13) . . . . ?
C35 C36 C37 C38 10.1(15) . . . . ?
C39 C34 C35 C36 -8.8(12) . . . . ?

_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# 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 0.066 0.094 0.071 22 0 ' '
2 0.066 0.406 0.571 22 0 ' '
3 0.250 0.250 0.586 317 45 ' '
4 0.250 0.250 1.086 316 45 ' '
5 0.234 0.034 0.425 143 22 ' '
6 0.234 0.466 -0.075 143 22 ' '
7 0.266 0.034 0.925 143 22 ' '
8 0.266 0.466 0.425 143 22 ' '
9 0.231 0.697 0.472 11 1 ' '
10 0.231 0.803 0.972 11 1 ' '
11 0.250 0.750 0.275 9 0 ' '
12 0.250 0.750 0.775 9 0 ' '
13 0.268 0.697 0.972 11 1 ' '
14 0.268 0.803 0.472 11 1 ' '
15 0.434 0.094 0.571 22 0 ' '
16 0.434 0.406 0.071 22 0 ' '
17 0.566 0.594 0.929 22 0 ' '
18 0.566 0.906 0.429 22 0 ' '
19 0.750 0.750 0.414 317 45 ' '
20 0.750 0.750 -0.086 316 45 ' '
21 0.734 0.534 0.575 143 22 ' '
22 0.734 0.966 1.075 143 22 ' '
23 0.766 -0.034 0.575 143 22 ' '
24 0.766 0.534 0.075 143 22 ' '
25 0.731 0.197 0.528 11 1 ' '
26 0.731 0.303 0.028 11 1 ' '
27 0.750 0.250 0.225 9 0 ' '
28 0.750 0.250 0.725 9 0 ' '
29 0.768 0.197 0.028 11 1 ' '
30 0.768 0.303 0.528 11 1 ' '
31 0.934 0.594 0.429 22 0 ' '
32 0.934 0.906 0.929 22 0 ' '

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1421593'
_audit_update_record             
;
2015-09-01 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C105 H84 Cl Cu3 N4 O10 P6'
_chemical_formula_weight         1973.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pccn

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

_cell_length_a                   37.5964(4)
_cell_length_b                   22.4534(3)
_cell_length_c                   23.4691(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     19811.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    21114
_cell_measurement_theta_min      2.6870
_cell_measurement_theta_max      66.7320

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8128
_exptl_absorpt_coefficient_mu    2.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8899
_exptl_absorpt_correction_T_max  0.9105
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46763
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         67.13
_reflns_number_total             17318
_reflns_number_gt                14965
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0492P)²+61.4253P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17318
_refine_ls_number_parameters     1233
_refine_ls_number_restraints     2826
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1496
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.039
_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
C1 C 0.84377(10) 0.53583(18) 0.27584(16) 0.0295(8) Uani 1 1 d U . .
C2 C 0.81440(10) 0.53641(18) 0.29620(16) 0.0310(8) Uani 1 1 d U . .
C3 C 0.77870(10) 0.53172(18) 0.31703(16) 0.0313(8) Uani 1 1 d U . .
C4 C 0.77011(11) 0.53703(19) 0.37443(17) 0.0354(8) Uani 1 1 d U . .
H4 H 0.7883 0.5463 0.4010 0.043 Uiso 1 1 calc R . .
C5 C 0.73550(10) 0.52906(19) 0.39389(16) 0.0329(8) Uani 1 1 d U . .
H5 H 0.7303 0.5329 0.4333 0.039 Uiso 1 1 calc R . .
C6 C 0.70870(10) 0.51558(18) 0.35559(16) 0.0321(8) Uani 1 1 d U . .
C7 C 0.71660(11) 0.5101(2) 0.29751(17) 0.0356(8) Uani 1 1 d U . .
H7 H 0.6983 0.5003 0.2712 0.043 Uiso 1 1 calc R . .
C8 C 0.75104(11) 0.51880(19) 0.27856(17) 0.0363(8) Uani 1 1 d U . .
H8 H 0.7561 0.5160 0.2390 0.044 Uiso 1 1 calc R . .
C9 C 0.65664(10) 0.52655(19) 0.41995(16) 0.0323(8) Uani 1 1 d U . .
C10 C 0.61756(10) 0.51307(19) 0.42390(16) 0.0341(8) Uani 1 1 d U . .
C11 C 0.59552(11) 0.5546(2) 0.45017(17) 0.0370(9) Uani 1 1 d U . .
H11 H 0.6055 0.5896 0.4663 0.044 Uiso 1 1 calc R . .
C12 C 0.55940(11) 0.5453(2) 0.45289(17) 0.0402(9) Uani 1 1 d U . .
H12 H 0.5441 0.5740 0.4697 0.048 Uiso 1 1 calc R . .
C13 C 0.54592(11) 0.4928(2) 0.43034(18) 0.0412(9) Uani 1 1 d U . .
C14 C 0.56706(12) 0.4497(2) 0.4070(2) 0.0458(10) Uani 1 1 d U . .
H14 H 0.5571 0.4133 0.3939 0.055 Uiso 1 1 calc R . .
C15 C 0.60345(12) 0.4603(2) 0.4029(2) 0.0440(10) Uani 1 1 d U . .
H15 H 0.6186 0.4316 0.3857 0.053 Uiso 1 1 calc R . .
C16 C 0.91739(10) 0.50303(19) 0.21441(18) 0.0344(8) Uani 1 1 d U . .
C17 C 0.94506(10) 0.47825(19) 0.20348(17) 0.0340(8) Uani 1 1 d U . .
C18 C 0.97965(11) 0.45289(19) 0.19483(17) 0.0356(8) Uani 1 1 d U . .
C19 C 1.00953(11) 0.4815(2) 0.2164(2) 0.0440(9) Uani 1 1 d U . .
H19 H 1.0067 0.5183 0.2358 0.053 Uiso 1 1 calc R . .
C20 C 1.04316(11) 0.4578(2) 0.21052(19) 0.0426(9) Uani 1 1 d U . .
H20 H 1.0631 0.4783 0.2257 0.051 Uiso 1 1 calc R . .
C21 C 1.04802(11) 0.40320(19) 0.18195(17) 0.0358(8) Uani 1 1 d U . .
C22 C 1.01867(11) 0.3742(2) 0.15933(19) 0.0408(9) Uani 1 1 d U . .
H22 H 1.0216 0.3376 0.1395 0.049 Uiso 1 1 calc R . .
C23 C 0.98500(11) 0.39850(19) 0.16575(19) 0.0389(9) Uani 1 1 d U . .
H23 H 0.9651 0.3781 0.1503 0.047 Uiso 1 1 calc R . .
C24 C 1.09640(11) 0.3382(2) 0.14423(19) 0.0392(9) Uani 1 1 d U . .
C25 C 1.13605(11) 0.33268(19) 0.14178(19) 0.0397(9) Uani 1 1 d U . .
C26 C 1.15819(12) 0.3538(2) 0.1852(2) 0.0457(10) Uani 1 1 d U . .
H26 H 1.1481 0.3725 0.2177 0.055 Uiso 1 1 calc R . .
C27 C 1.19479(12) 0.3475(2) 0.1811(2) 0.0469(10) Uani 1 1 d U . .
H27 H 1.2099 0.3605 0.2111 0.056 Uiso 1 1 calc R . .
C28 C 1.20868(11) 0.3223(2) 0.1330(2) 0.0445(10) Uani 1 1 d U . .
C29 C 1.18770(12) 0.3008(2) 0.0891(2) 0.0484(10) Uani 1 1 d U . .
H29 H 1.1981 0.2835 0.0561 0.058 Uiso 1 1 calc R . .
C30 C 1.15117(12) 0.3054(2) 0.0946(2) 0.0471(10) Uani 1 1 d U . .
H30 H 1.1362 0.2896 0.0656 0.057 Uiso 1 1 calc R . .
C31 C 0.86219(13) 0.4050(2) 0.0765(2) 0.0498(10) Uani 1 1 d U . .
C32 C 0.89867(15) 0.3990(2) 0.0704(2) 0.0597(11) Uani 1 1 d U . .
H32 H 0.9141 0.4239 0.0919 0.072 Uiso 1 1 calc R . .
C33 C 0.91297(18) 0.3573(3) 0.0334(3) 0.0732(14) Uani 1 1 d U . .
H33 H 0.9380 0.3537 0.0296 0.088 Uiso 1 1 calc R . .
C34 C 0.89096(19) 0.3217(3) 0.0026(3) 0.0793(15) Uani 1 1 d U . .
H34 H 0.9006 0.2909 -0.0204 0.095 Uiso 1 1 calc R . .
C35 C 0.8560(2) 0.3297(3) 0.0047(3) 0.0939(17) Uani 1 1 d U . .
H35 H 0.8410 0.3073 -0.0199 0.113 Uiso 1 1 calc R . .
C36 C 0.84087(18) 0.3707(3) 0.0426(3) 0.0793(13) Uani 1 1 d U . .
H36 H 0.8157 0.3747 0.0447 0.095 Uiso 1 1 calc R . .
C37 C 0.79724(12) 0.4622(2) 0.11258(19) 0.0431(9) Uani 1 1 d U . .
C38 C 0.77639(13) 0.4328(3) 0.1517(2) 0.0523(10) Uani 1 1 d U . .
H38 H 0.7873 0.4121 0.1824 0.063 Uiso 1 1 calc R . .
C39 C 0.73916(13) 0.4331(3) 0.1468(2) 0.0575(12) Uani 1 1 d U . .
H39 H 0.7251 0.4124 0.1740 0.069 Uiso 1 1 calc R . .
C40 C 0.72332(14) 0.4627(3) 0.1038(2) 0.0578(12) Uani 1 1 d U . .
H40 H 0.6981 0.4632 0.1008 0.069 Uiso 1 1 calc R . .
C41 C 0.74355(13) 0.4921(3) 0.0644(2) 0.0570(11) Uani 1 1 d U . .
H41 H 0.7323 0.5130 0.0341 0.068 Uiso 1 1 calc R . .
C42 C 0.78043(13) 0.4916(2) 0.0683(2) 0.0491(10) Uani 1 1 d U . .
H42 H 0.7942 0.5116 0.0403 0.059 Uiso 1 1 calc R . .
C43 C 0.86209(11) 0.52876(19) 0.08685(16) 0.0341(8) Uani 1 1 d U . .
H43A H 0.8482 0.5348 0.0514 0.041 Uiso 1 1 calc R . .
H43B H 0.8872 0.5222 0.0761 0.041 Uiso 1 1 calc R . .
C44 C 0.88570(10) 0.64929(18) 0.09099(16) 0.0324(8) Uani 1 1 d U . .
C45 C 0.92085(11) 0.6339(2) 0.07943(19) 0.0401(9) Uani 1 1 d U . .
H45 H 0.9296 0.5959 0.0906 0.048 Uiso 1 1 calc R . .
C46 C 0.94334(13) 0.6738(2) 0.0515(2) 0.0503(11) Uani 1 1 d U . .
H46 H 0.9672 0.6629 0.0434 0.060 Uiso 1 1 calc R . .
C47 C 0.93101(14) 0.7288(2) 0.0359(2) 0.0542(11) Uani 1 1 d U . .
H47 H 0.9463 0.7555 0.0163 0.065 Uiso 1 1 calc R . .
C48 C 0.89663(13) 0.7456(2) 0.0484(2) 0.0490(10) Uani 1 1 d U . .
H48 H 0.8884 0.7841 0.0381 0.059 Uiso 1 1 calc R . .
C49 C 0.87388(12) 0.7062(2) 0.07632(18) 0.0409(8) Uani 1 1 d U . .
H49 H 0.8503 0.7180 0.0854 0.049 Uiso 1 1 calc R . .
C50 C 0.81317(10) 0.62005(19) 0.12006(17) 0.0341(8) Uani 1 1 d U . .
C51 C 0.80071(11) 0.6377(2) 0.06607(18) 0.0401(9) Uani 1 1 d U . .
H51 H 0.8163 0.6369 0.0342 0.048 Uiso 1 1 calc R . .
C52 C 0.76602(12) 0.6563(2) 0.0592(2) 0.0483(10) Uani 1 1 d U . .
H52 H 0.7579 0.6690 0.0228 0.058 Uiso 1 1 calc R . .
C53 C 0.74292(12) 0.6564(2) 0.1052(2) 0.0520(11) Uani 1 1 d U . .
H53 H 0.7191 0.6699 0.1004 0.062 Uiso 1 1 calc R . .
C54 C 0.75425(12) 0.6372(2) 0.1578(2) 0.0487(10) Uani 1 1 d U . .
H54 H 0.7381 0.6357 0.1889 0.058 Uiso 1 1 calc R . .
C55 C 0.78945(11) 0.6198(2) 0.16538(18) 0.0389(8) Uani 1 1 d U . .
H55 H 0.7974 0.6076 0.2020 0.047 Uiso 1 1 calc R . .
C56 C 0.88268(11) 0.72732(18) 0.22538(16) 0.0335(8) Uani 1 1 d U . .
C57 C 0.84553(12) 0.72657(19) 0.22180(17) 0.0372(8) Uani 1 1 d U . .
H57 H 0.8326 0.6938 0.2369 0.045 Uiso 1 1 calc R . .
C58 C 0.82738(13) 0.7732(2) 0.19636(19) 0.0456(10) Uani 1 1 d U . .
H58 H 0.8022 0.7722 0.1938 0.055 Uiso 1 1 calc R . .
C59 C 0.84608(14) 0.8215(2) 0.1745(2) 0.0500(10) Uani 1 1 d U . .
H59 H 0.8337 0.8533 0.1568 0.060 Uiso 1 1 calc R . .
C60 C 0.88260(14) 0.8232(2) 0.17875(19) 0.0474(10) Uani 1 1 d U . .
H60 H 0.8954 0.8566 0.1646 0.057 Uiso 1 1 calc R . .
C61 C 0.90078(13) 0.77584(19) 0.20383(18) 0.0407(9) Uani 1 1 d U . .
H61 H 0.9260 0.7770 0.2061 0.049 Uiso 1 1 calc R . .
C62 C 0.95097(11) 0.67392(19) 0.25104(16) 0.0337(8) Uani 1 1 d U . .
C63 C 0.96791(11) 0.7177(2) 0.28366(18) 0.0395(8) Uani 1 1 d U . .
H63 H 0.9543 0.7429 0.3078 0.047 Uiso 1 1 calc R . .
C64 C 1.00450(13) 0.7242(2) 0.2808(2) 0.0518(10) Uani 1 1 d U . .
H64 H 1.0158 0.7543 0.3027 0.062 Uiso 1 1 calc R . .
C65 C 1.02456(14) 0.6878(3) 0.2466(2) 0.0591(12) Uani 1 1 d U . .
H65 H 1.0497 0.6919 0.2458 0.071 Uiso 1 1 calc R . .
C66 C 1.00809(14) 0.6449(3) 0.2134(2) 0.0598(12) Uani 1 1 d U . .
H66 H 1.0219 0.6204 0.1890 0.072 Uiso 1 1 calc R . .
C67 C 0.97136(12) 0.6376(2) 0.2156(2) 0.0469(9) Uani 1 1 d U . .
H67 H 0.9602 0.6079 0.1931 0.056 Uiso 1 1 calc R . .
C68 C 0.89245(10) 0.66550(17) 0.32999(15) 0.0294(7) Uani 1 1 d U . .
H68A H 0.8664 0.6702 0.3348 0.035 Uiso 1 1 calc R . .
H68B H 0.9043 0.7006 0.3470 0.035 Uiso 1 1 calc R . .
C69 C 0.95327(10) 0.6149(2) 0.38586(16) 0.0354(8) Uani 1 1 d U . .
C70 C 0.96135(12) 0.6636(2) 0.42075(18) 0.0433(9) Uani 1 1 d U . .
H70 H 0.9427 0.6878 0.4353 0.052 Uiso 1 1 calc R . .
C71 C 0.99619(13) 0.6768(3) 0.4341(2) 0.0551(11) Uani 1 1 d U . .
H71 H 1.0016 0.7102 0.4573 0.066 Uiso 1 1 calc R . .
C72 C 1.02339(13) 0.6409(3) 0.4134(2) 0.0562(11) Uani 1 1 d U . .
H72 H 1.0474 0.6495 0.4232 0.067 Uiso 1 1 calc R . .
C73 C 1.01585(13) 0.5932(3) 0.3788(2) 0.0559(11) Uani 1 1 d U . .
H73 H 1.0346 0.5693 0.3644 0.067 Uiso 1 1 calc R . .
C74 C 0.98085(11) 0.5799(2) 0.36504(19) 0.0441(9) Uani 1 1 d U . .
H74 H 0.9757 0.5468 0.3413 0.053 Uiso 1 1 calc R . .
C75 C 0.88361(10) 0.59700(19) 0.43325(16) 0.0324(8) Uani 1 1 d U . .
C76 C 0.84949(11) 0.6208(2) 0.43913(18) 0.0391(9) Uani 1 1 d U . .
H76 H 0.8391 0.6420 0.4083 0.047 Uiso 1 1 calc R . .
C77 C 0.83074(12) 0.6140(2) 0.48923(18) 0.0456(10) Uani 1 1 d U . .
H77 H 0.8076 0.6306 0.4926 0.055 Uiso 1 1 calc R . .
C78 C 0.84525(12) 0.5833(2) 0.53455(18) 0.0452(10) Uani 1 1 d U . .
H78 H 0.8322 0.5787 0.5689 0.054 Uiso 1 1 calc R . .
C79 C 0.87881(13) 0.5594(2) 0.52956(19) 0.0473(10) Uani 1 1 d U . .
H79 H 0.8890 0.5383 0.5606 0.057 Uiso 1 1 calc R . .
C80 C 0.89794(12) 0.5661(2) 0.47896(18) 0.0418(9) Uani 1 1 d U . .
H80 H 0.9210 0.5492 0.4758 0.050 Uiso 1 1 calc R . .
C81 C 0.95548(12) 0.4249(2) 0.37963(18) 0.0416(9) Uani 1 1 d U . .
C82 C 0.98266(13) 0.4219(3) 0.3413(2) 0.0547(10) Uani 1 1 d U . .
H82 H 0.9773 0.4173 0.3019 0.066 Uiso 1 1 calc R . .
C83 C 1.01790(14) 0.4256(3) 0.3584(2) 0.0636(12) Uani 1 1 d U . .
H83 H 1.0364 0.4248 0.3308 0.076 Uiso 1 1 calc R . .
C84 C 1.02617(15) 0.4302(3) 0.4152(2) 0.0670(13) Uani 1 1 d U . .
H84 H 1.0503 0.4312 0.4273 0.080 Uiso 1 1 calc R . .
C85 C 0.99941(14) 0.4334(3) 0.4537(2) 0.0580(12) Uani 1 1 d U . .
H85 H 1.0050 0.4363 0.4931 0.070 Uiso 1 1 calc R . .
C86 C 0.96409(13) 0.4327(2) 0.43696(19) 0.0470(10) Uani 1 1 d U . .
H86 H 0.9458 0.4374 0.4645 0.056 Uiso 1 1 calc R . .
C87 C 0.88248(12) 0.40729(19) 0.41429(19) 0.0415(9) Uani 1 1 d U . .
C88 C 0.89092(15) 0.3583(2) 0.4485(2) 0.0536(10) Uani 1 1 d U . .
H88 H 0.9116 0.3354 0.4405 0.064 Uiso 1 1 calc R . .
C89 C 0.86958(16) 0.3432(3) 0.4936(2) 0.0651(13) Uani 1 1 d U . .
H89 H 0.8756 0.3099 0.5167 0.078 Uiso 1 1 calc R . .
C90 C 0.83921(16) 0.3762(3) 0.5056(2) 0.0653(13) Uani 1 1 d U . .
H90 H 0.8247 0.3660 0.5373 0.078 Uiso 1 1 calc R . .
C91 C 0.83021(14) 0.4243(2) 0.4711(2) 0.0555(11) Uani 1 1 d U . .
H91 H 0.8091 0.4464 0.4784 0.067 Uiso 1 1 calc R . .
C92 C 0.85212(12) 0.4399(2) 0.4260(2) 0.0438(9) Uani 1 1 d U . .
H92 H 0.8462 0.4732 0.4029 0.053 Uiso 1 1 calc R . .
C93 C 0.90672(12) 0.36534(19) 0.30517(19) 0.0407(8) Uani 1 1 d U A .
H93A H 0.9056 0.3280 0.3276 0.049 Uiso 1 1 calc R . .
H93B H 0.9282 0.3638 0.2808 0.049 Uiso 1 1 calc R . .
C94 C 0.86987(16) 0.3073(2) 0.2110(3) 0.0534(13) Uani 0.626(5) 1 d PGU A 3
C95 C 0.83861(13) 0.2861(3) 0.1867(3) 0.0699(15) Uani 0.626(5) 1 d PGU A 3
H95 H 0.8166 0.3052 0.1946 0.084 Uiso 0.626(5) 1 calc PR A 3
C96 C 0.83951(13) 0.2368(3) 0.1509(3) 0.0740(16) Uani 0.626(5) 1 d PGU A 3
H96 H 0.8182 0.2222 0.1343 0.089 Uiso 0.626(5) 1 calc PR A 3
C97 C 0.87167(16) 0.2087(2) 0.1394(3) 0.0637(15) Uani 0.626(5) 1 d PGU A 3
H97 H 0.8723 0.1750 0.1149 0.076 Uiso 0.626(5) 1 calc PR A 3
C98 C 0.90292(13) 0.2299(3) 0.1636(3) 0.0688(16) Uani 0.626(5) 1 d PGU A 3
H98 H 0.9249 0.2107 0.1558 0.083 Uiso 0.626(5) 1 calc PR A 3
C99 C 0.90202(13) 0.2792(3) 0.1994(3) 0.0643(15) Uani 0.626(5) 1 d PGU A 3
H99 H 0.9234 0.2937 0.2160 0.077 Uiso 0.626(5) 1 calc PR A 3
C100 C 0.83031(13) 0.3525(2) 0.3073(2) 0.0466(9) Uani 1 1 d U A .
C101 C 0.83180(15) 0.3048(2) 0.3459(3) 0.0588(10) Uani 1 1 d U . .
H101 H 0.8526 0.2809 0.3480 0.071 Uiso 1 1 calc R . .
C102 C 0.80335(16) 0.2926(3) 0.3807(3) 0.0705(13) Uani 1 1 d U . .
H102 H 0.8046 0.2598 0.4061 0.085 Uiso 1 1 calc R . .
C103 C 0.77304(16) 0.3269(3) 0.3796(3) 0.0671(13) Uani 1 1 d U . .
H103 H 0.7538 0.3187 0.4046 0.080 Uiso 1 1 calc R . .
C104 C 0.77111(14) 0.3738(2) 0.3410(2) 0.0552(11) Uani 1 1 d U . .
H104 H 0.7501 0.3972 0.3388 0.066 Uiso 1 1 calc R . .
C105 C 0.79967(12) 0.3864(2) 0.3060(2) 0.0447(9) Uani 1 1 d U . .
H105 H 0.7982 0.4192 0.2805 0.054 Uiso 1 1 calc R . .
Cu1 Cu 0.865337(14) 0.46156(3) 0.21656(2) 0.03059(14) Uani 1 1 d . A .
Cu2 Cu 0.881320(13) 0.57286(2) 0.21909(2) 0.02499(13) Uani 1 1 d . . .
Cu3 Cu 0.894780(14) 0.51567(2) 0.31032(2) 0.02777(13) Uani 1 1 d . . .
N1 N 0.67276(9) 0.50748(16) 0.37175(14) 0.0361(8) Uani 1 1 d . . .
H1 H 0.6593 0.4877 0.3476 0.043 Uiso 1 1 calc R . .
N2 N 0.50696(11) 0.4838(2) 0.43083(16) 0.0537(11) Uani 1 1 d . . .
N3 N 1.08364(9) 0.38374(16) 0.17711(14) 0.0364(8) Uani 1 1 d . . .
H3 H 1.0994 0.4032 0.1976 0.044 Uiso 1 1 calc R . .
N4 N 1.24790(11) 0.31911(18) 0.1277(2) 0.0532(11) Uani 1 1 d . . .
O1 O 0.67179(7) 0.55405(15) 0.45738(12) 0.0419(7) Uani 1 1 d . . .
O3 O 0.48787(9) 0.5250(2) 0.44636(14) 0.0621(10) Uani 1 1 d . . .
O2 O 0.49582(10) 0.4355(2) 0.41475(19) 0.0818(14) Uani 1 1 d . . .
O4 O 1.07738(8) 0.30407(14) 0.11738(15) 0.0473(8) Uani 1 1 d . . .
O6 O 1.26553(9) 0.32040(18) 0.17117(19) 0.0662(10) Uani 1 1 d . . .
O5 O 1.26065(9) 0.31470(18) 0.08000(19) 0.0673(11) Uani 1 1 d . . .
Cl1 Cl 0.86924(11) 0.00272(19) 0.2023(2) 0.0415(9) Uani 0.624(6) 1 d PD B 1
O7 O 0.8722(3) -0.0067(5) 0.2623(3) 0.072(5) Uani 0.624(6) 1 d PD B 1
O8 O 0.84294(18) -0.0369(3) 0.1796(3) 0.087(3) Uani 0.624(6) 1 d PD B 1
O9 O 0.90275(15) -0.0102(5) 0.1760(4) 0.103(3) Uani 0.624(6) 1 d PD B 1
O10 O 0.8591(3) 0.0624(3) 0.1909(5) 0.138(6) Uani 0.624(6) 1 d PD B 1
Cl1A Cl 0.87717(17) 0.0141(3) 0.2110(4) 0.0445(17) Uani 0.376(6) 1 d PD B 2
O7A O 0.8713(4) -0.0166(7) 0.2624(6) 0.055(6) Uani 0.376(6) 1 d PD B 2
O8A O 0.8457(2) 0.0424(5) 0.1936(6) 0.076(5) Uani 0.376(6) 1 d PD B 2
O9A O 0.8881(3) -0.0270(7) 0.1689(7) 0.103(3) Uani 0.376(6) 1 d PD B 2
O10A O 0.9041(3) 0.0567(4) 0.2188(6) 0.115(6) Uani 0.376(6) 1 d PD B 2
P1 P 0.84536(3) 0.46282(5) 0.12419(4) 0.0315(2) Uani 1 1 d . . .
P2 P 0.85881(2) 0.59586(4) 0.13139(4) 0.0273(2) Uani 1 1 d . . .
P3 P 0.90343(3) 0.66016(4) 0.25428(4) 0.0270(2) Uani 1 1 d . . .
P4 P 0.90754(2) 0.59727(4) 0.36554(4) 0.0267(2) Uani 1 1 d . . .
P5 P 0.90969(3) 0.42932(5) 0.35362(4) 0.0307(2) Uani 1 1 d . . .
P6 P 0.86694(3) 0.37155(5) 0.26016(5) 0.0365(2) Uani 1 1 d . . .
C94A C 0.8709(3) 0.3024(4) 0.2195(5) 0.0574(16) Uani 0.374(5) 1 d PGU A 41
C95A C 0.8511(3) 0.2510(5) 0.2291(4) 0.0677(16) Uani 0.374(5) 1 d PGU A 41
H95A H 0.8328 0.2510 0.2570 0.081 Uiso 0.374(5) 1 calc PR A 41
C96A C 0.8581(3) 0.1998(4) 0.1979(5) 0.0721(18) Uani 0.374(5) 1 d PGU A 41
H96A H 0.8446 0.1647 0.2044 0.087 Uiso 0.374(5) 1 calc PR A 41
C97A C 0.8849(3) 0.1998(4) 0.1571(5) 0.0667(18) Uani 0.374(5) 1 d PGU A 41
H97A H 0.8897 0.1648 0.1357 0.080 Uiso 0.374(5) 1 calc PR A 41
C98A C 0.9047(3) 0.2511(5) 0.1475(4) 0.0660(16) Uani 0.374(5) 1 d PGU A 41
H98A H 0.9230 0.2512 0.1196 0.079 Uiso 0.374(5) 1 calc PR A 41
C99A C 0.8977(3) 0.3024(4) 0.1787(5) 0.0608(15) Uani 0.374(5) 1 d PGU A 41
H99A H 0.9112 0.3375 0.1722 0.073 Uiso 0.374(5) 1 calc PR A 41


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.203(5) . ?
C1 Cu2 2.111(4) . ?
C1 Cu3 2.130(4) . ?
C1 Cu1 2.318(4) . ?
C2 C3 1.432(5) . ?
C3 C4 1.390(6) . ?
C3 C8 1.407(6) . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.401(5) . ?
C6 N1 1.415(5) . ?
C7 C8 1.383(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 O1 1.216(5) . ?
C9 N1 1.353(5) . ?
C9 C10 1.503(5) . ?
C10 C15 1.388(6) . ?
C10 C11 1.391(6) . ?
C11 C12 1.375(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.366(7) . ?
C13 N2 1.478(6) . ?
C14 C15 1.392(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.207(6) . ?
C16 Cu2 2.076(4) . ?
C16 Cu1 2.168(4) . ?
C16 Cu3 2.423(4) . ?
C17 C18 1.434(5) . ?
C18 C19 1.390(6) . ?
C18 C23 1.414(6) . ?
C19 C20 1.379(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.409(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(6) . ?
C21 N3 1.413(5) . ?
C22 C23 1.387(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 O4 1.224(6) . ?
C24 N3 1.367(6) . ?
C24 C25 1.497(6) . ?
C25 C30 1.388(6) . ?
C25 C26 1.399(7) . ?
C26 C27 1.386(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.366(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(7) . ?
C28 N4 1.481(6) . ?
C29 C30 1.383(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.367(8) . ?
C31 C32 1.386(7) . ?
C31 P1 1.826(5) . ?
C32 C33 1.385(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.359(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.329(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.401(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.376(7) . ?
C37 C42 1.384(7) . ?
C37 P1 1.829(4) . ?
C38 C39 1.404(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.348(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.367(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 P1 1.832(4) . ?
C43 P2 1.838(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.393(6) . ?
C44 C49 1.395(6) . ?
C44 P2 1.833(4) . ?
C45 C46 1.395(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.368(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(7) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.388(6) . ?
C50 C51 1.408(6) . ?
C50 P2 1.819(4) . ?
C51 C52 1.379(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.386(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C61 1.381(6) . ?
C56 C57 1.399(6) . ?
C56 P3 1.828(4) . ?
C57 C58 1.386(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.390(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.377(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.395(6) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C67 1.394(6) . ?
C62 C63 1.399(6) . ?
C62 P3 1.816(4) . ?
C63 C64 1.385(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.371(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.392(7) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 P3 1.828(4) . ?
C68 P4 1.834(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C74 1.389(6) . ?
C69 C70 1.401(6) . ?
C69 P4 1.827(4) . ?
C70 C71 1.378(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.389(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.373(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.387(7) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C80 1.387(6) . ?
C75 C76 1.397(6) . ?
C75 P4 1.826(4) . ?
C76 C77 1.379(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.380(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.376(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.396(6) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C82 1.364(7) . ?
C81 C86 1.395(6) . ?
C81 P5 1.829(4) . ?
C82 C83 1.387(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.373(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.354(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.385(7) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C92 1.383(6) . ?
C87 C88 1.399(6) . ?
C87 P5 1.822(4) . ?
C88 C89 1.370(7) . ?
C88 H88 0.9500 . ?
C89 C90 1.391(8) . ?
C89 H89 0.9500 . ?
C90 C91 1.392(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.386(6) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 P5 1.835(4) . ?
C93 P6 1.836(4) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.3900 . ?
C94 C99 1.3900 . ?
C94 P6 1.851(4) . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 C97 1.3900 . ?
C96 H96 0.9500 . ?
C97 C98 1.3900 . ?
C97 H97 0.9500 . ?
C98 C99 1.3900 . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 C105 1.382(6) . ?
C100 C101 1.403(7) . ?
C100 P6 1.818(5) . ?
C101 C102 1.373(8) . ?
C101 H101 0.9500 . ?
C102 C103 1.375(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.389(8) . ?
C103 H103 0.9500 . ?
C104 C105 1.382(7) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
Cu1 P6 2.2662(12) . ?
Cu1 P1 2.2945(11) . ?
Cu1 Cu2 2.5709(8) . ?
Cu1 Cu3 2.7466(8) . ?
Cu2 P3 2.2838(11) . ?
Cu2 P2 2.2845(10) . ?
Cu2 Cu3 2.5473(7) . ?
Cu3 P5 2.2598(11) . ?
Cu3 P4 2.2949(11) . ?
N1 H1 0.8800 . ?
N2 O2 1.223(6) . ?
N2 O3 1.226(6) . ?
N3 H3 0.8800 . ?
N4 O6 1.216(6) . ?
N4 O5 1.223(6) . ?
Cl1 O10 1.419(5) . ?
Cl1 O7 1.427(5) . ?
Cl1 O8 1.432(5) . ?
Cl1 O9 1.433(5) . ?
Cl1A O8A 1.403(8) . ?
Cl1A O10A 1.406(7) . ?
Cl1A O7A 1.407(8) . ?
Cl1A O9A 1.410(8) . ?
P6 C94A 1.829(7) . ?
C94A C95A 1.3900 . ?
C94A C99A 1.3900 . ?
C95A C96A 1.3900 . ?
C95A H95A 0.9500 . ?
C96A C97A 1.3900 . ?
C96A H96A 0.9500 . ?
C97A C98A 1.3900 . ?
C97A H97A 0.9500 . ?
C98A C99A 1.3900 . ?
C98A H98A 0.9500 . ?
C99A H99A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Cu2 149.3(3) . . ?
C2 C1 Cu3 132.7(3) . . ?
Cu2 C1 Cu3 73.81(12) . . ?
C2 C1 Cu1 124.6(3) . . ?
Cu2 C1 Cu1 70.78(11) . . ?
Cu3 C1 Cu1 76.12(12) . . ?
C1 C2 C3 174.1(4) . . ?
C4 C3 C8 117.9(4) . . ?
C4 C3 C2 122.8(4) . . ?
C8 C3 C2 119.2(3) . . ?
C3 C4 C5 121.6(4) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 N1 123.3(3) . . ?
C7 C6 N1 116.9(3) . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
O1 C9 N1 123.7(4) . . ?
O1 C9 C10 121.0(3) . . ?
N1 C9 C10 115.2(3) . . ?
C15 C10 C11 120.1(4) . . ?
C15 C10 C9 121.6(4) . . ?
C11 C10 C9 118.3(4) . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 118.1(4) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 122.8(4) . . ?
C14 C13 N2 118.9(4) . . ?
C12 C13 N2 118.3(4) . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C10 C15 C14 119.8(4) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 Cu2 157.3(4) . . ?
C17 C16 Cu1 125.8(3) . . ?
Cu2 C16 Cu1 74.54(13) . . ?
C17 C16 Cu3 123.6(3) . . ?
Cu2 C16 Cu3 68.48(12) . . ?
Cu1 C16 Cu3 73.26(12) . . ?
C16 C17 C18 174.0(5) . . ?
C19 C18 C23 117.4(4) . . ?
C19 C18 C17 119.9(4) . . ?
C23 C18 C17 122.7(4) . . ?
C20 C19 C18 121.7(4) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.2(4) . . ?
C22 C21 N3 125.3(4) . . ?
C20 C21 N3 115.5(4) . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 121.5(4) . . ?
C22 C23 H23 119.2 . . ?
C18 C23 H23 119.2 . . ?
O4 C24 N3 123.6(4) . . ?
O4 C24 C25 120.6(4) . . ?
N3 C24 C25 115.7(4) . . ?
C30 C25 C26 119.2(4) . . ?
C30 C25 C24 118.4(4) . . ?
C26 C25 C24 122.4(4) . . ?
C27 C26 C25 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 118.6(5) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C27 C28 C29 122.8(4) . . ?
C27 C28 N4 118.0(5) . . ?
C29 C28 N4 119.2(4) . . ?
C30 C29 C28 118.1(4) . . ?
C30 C29 H29 121.0 . . ?
C28 C29 H29 121.0 . . ?
C29 C30 C25 120.9(5) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C36 C31 C32 117.7(5) . . ?
C36 C31 P1 123.6(4) . . ?
C32 C31 P1 118.4(4) . . ?
C33 C32 C31 121.0(5) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 119.6(6) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 120.2(6) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.9(7) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 120.2(6) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C42 118.0(4) . . ?
C38 C37 P1 117.9(4) . . ?
C42 C37 P1 124.0(4) . . ?
C37 C38 C39 120.8(5) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 120.2(5) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 119.9(5) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.4(5) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 120.6(5) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
P1 C43 P2 111.6(2) . . ?
P1 C43 H43A 109.3 . . ?
P2 C43 H43A 109.3 . . ?
P1 C43 H43B 109.3 . . ?
P2 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C45 C44 C49 118.8(4) . . ?
C45 C44 P2 117.5(3) . . ?
C49 C44 P2 123.4(3) . . ?
C44 C45 C46 120.4(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 120.0(5) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.5(5) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C49 120.1(5) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C44 120.1(4) . . ?
C48 C49 H49 120.0 . . ?
C44 C49 H49 120.0 . . ?
C55 C50 C51 118.5(4) . . ?
C55 C50 P2 119.5(3) . . ?
C51 C50 P2 122.0(3) . . ?
C52 C51 C50 120.4(4) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 120.1(4) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 120.3(4) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.8(4) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C50 C55 C54 120.8(4) . . ?
C50 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C61 C56 C57 118.6(4) . . ?
C61 C56 P3 125.2(3) . . ?
C57 C56 P3 116.0(3) . . ?
C58 C57 C56 120.5(4) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C59 120.0(4) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C60 C59 C58 120.0(4) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C61 119.8(4) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C56 C61 C60 121.0(4) . . ?
C56 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C67 C62 C63 119.1(4) . . ?
C67 C62 P3 117.8(3) . . ?
C63 C62 P3 123.0(3) . . ?
C64 C63 C62 120.0(4) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.8(5) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C64 C65 C66 119.9(5) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C65 C66 C67 120.3(5) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C66 C67 C62 119.9(4) . . ?
C66 C67 H67 120.0 . . ?
C62 C67 H67 120.0 . . ?
P3 C68 P4 108.5(2) . . ?
P3 C68 H68A 110.0 . . ?
P4 C68 H68A 110.0 . . ?
P3 C68 H68B 110.0 . . ?
P4 C68 H68B 110.0 . . ?
H68A C68 H68B 108.4 . . ?
C74 C69 C70 119.0(4) . . ?
C74 C69 P4 119.3(3) . . ?
C70 C69 P4 121.7(3) . . ?
C71 C70 C69 120.4(5) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C70 C71 C72 119.8(5) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C73 C72 C71 120.4(5) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 120.1(5) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C73 C74 C69 120.3(5) . . ?
C73 C74 H74 119.9 . . ?
C69 C74 H74 119.9 . . ?
C80 C75 C76 118.2(4) . . ?
C80 C75 P4 118.9(3) . . ?
C76 C75 P4 122.5(3) . . ?
C77 C76 C75 120.8(4) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C76 C77 C78 120.7(4) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C79 C78 C77 119.5(4) . . ?
C79 C78 H78 120.3 . . ?
C77 C78 H78 120.3 . . ?
C78 C79 C80 120.2(4) . . ?
C78 C79 H79 119.9 . . ?
C80 C79 H79 119.9 . . ?
C75 C80 C79 120.7(4) . . ?
C75 C80 H80 119.6 . . ?
C79 C80 H80 119.6 . . ?
C82 C81 C86 118.0(4) . . ?
C82 C81 P5 119.2(3) . . ?
C86 C81 P5 122.3(4) . . ?
C81 C82 C83 121.4(5) . . ?
C81 C82 H82 119.3 . . ?
C83 C82 H82 119.3 . . ?
C84 C83 C82 120.1(5) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C85 C84 C83 118.9(5) . . ?
C85 C84 H84 120.5 . . ?
C83 C84 H84 120.5 . . ?
C84 C85 C86 121.5(5) . . ?
C84 C85 H85 119.3 . . ?
C86 C85 H85 119.3 . . ?
C85 C86 C81 119.9(5) . . ?
C85 C86 H86 120.1 . . ?
C81 C86 H86 120.1 . . ?
C92 C87 C88 119.3(4) . . ?
C92 C87 P5 118.4(3) . . ?
C88 C87 P5 122.3(4) . . ?
C89 C88 C87 120.3(5) . . ?
C89 C88 H88 119.8 . . ?
C87 C88 H88 119.8 . . ?
C88 C89 C90 120.4(5) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 H89 119.8 . . ?
C89 C90 C91 119.7(5) . . ?
C89 C90 H90 120.2 . . ?
C91 C90 H90 120.2 . . ?
C92 C91 C90 119.7(5) . . ?
C92 C91 H91 120.2 . . ?
C90 C91 H91 120.2 . . ?
C87 C92 C91 120.6(4) . . ?
C87 C92 H92 119.7 . . ?
C91 C92 H92 119.7 . . ?
P5 C93 P6 110.3(2) . . ?
P5 C93 H93A 109.6 . . ?
P6 C93 H93A 109.6 . . ?
P5 C93 H93B 109.6 . . ?
P6 C93 H93B 109.6 . . ?
H93A C93 H93B 108.1 . . ?
C95 C94 C99 120.0 . . ?
C95 C94 P6 118.2(3) . . ?
C99 C94 P6 121.8(3) . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C96 C97 120.0 . . ?
C95 C96 H96 120.0 . . ?
C97 C96 H96 120.0 . . ?
C98 C97 C96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 H97 120.0 . . ?
C99 C98 C97 120.0 . . ?
C99 C98 H98 120.0 . . ?
C97 C98 H98 120.0 . . ?
C98 C99 C94 120.0 . . ?
C98 C99 H99 120.0 . . ?
C94 C99 H99 120.0 . . ?
C105 C100 C101 117.9(5) . . ?
C105 C100 P6 119.2(4) . . ?
C101 C100 P6 122.9(4) . . ?
C102 C101 C100 120.4(5) . . ?
C102 C101 H101 119.8 . . ?
C100 C101 H101 119.8 . . ?
C101 C102 C103 121.4(5) . . ?
C101 C102 H102 119.3 . . ?
C103 C102 H102 119.3 . . ?
C102 C103 C104 118.7(5) . . ?
C102 C103 H103 120.7 . . ?
C104 C103 H103 120.7 . . ?
C105 C104 C103 120.2(5) . . ?
C105 C104 H104 119.9 . . ?
C103 C104 H104 119.9 . . ?
C100 C105 C104 121.4(5) . . ?
C100 C105 H105 119.3 . . ?
C104 C105 H105 119.3 . . ?
C16 Cu1 P6 111.70(12) . . ?
C16 Cu1 P1 105.56(12) . . ?
P6 Cu1 P1 116.51(4) . . ?
C16 Cu1 C1 91.19(14) . . ?
P6 Cu1 C1 112.32(10) . . ?
P1 Cu1 C1 116.33(10) . . ?
C16 Cu1 Cu2 51.10(11) . . ?
P6 Cu1 Cu2 148.24(4) . . ?
P1 Cu1 Cu2 94.95(3) . . ?
C1 Cu1 Cu2 50.85(10) . . ?
C16 Cu1 Cu3 57.64(11) . . ?
P6 Cu1 Cu3 91.26(3) . . ?
P1 Cu1 Cu3 152.06(4) . . ?
C1 Cu1 Cu3 48.85(9) . . ?
Cu2 Cu1 Cu3 57.131(19) . . ?
C16 Cu2 C1 99.96(16) . . ?
C16 Cu2 P3 115.45(12) . . ?
C1 Cu2 P3 110.68(11) . . ?
C16 Cu2 P2 111.41(12) . . ?
C1 Cu2 P2 114.18(11) . . ?
P3 Cu2 P2 105.46(4) . . ?
C16 Cu2 Cu3 62.23(12) . . ?
C1 Cu2 Cu3 53.43(10) . . ?
P3 Cu2 Cu3 93.23(3) . . ?
P2 Cu2 Cu3 160.87(4) . . ?
C16 Cu2 Cu1 54.36(11) . . ?
C1 Cu2 Cu1 58.37(10) . . ?
P3 Cu2 Cu1 158.09(4) . . ?
P2 Cu2 Cu1 96.45(3) . . ?
Cu3 Cu2 Cu1 64.91(2) . . ?
C1 Cu3 P5 125.20(11) . . ?
C1 Cu3 P4 103.48(11) . . ?
P5 Cu3 P4 112.29(4) . . ?
C1 Cu3 C16 89.30(14) . . ?
P5 Cu3 C16 103.31(10) . . ?
P4 Cu3 C16 123.01(10) . . ?
C1 Cu3 Cu2 52.75(10) . . ?
P5 Cu3 Cu2 149.29(4) . . ?
P4 Cu3 Cu2 96.53(3) . . ?
C16 Cu3 Cu2 49.29(10) . . ?
C1 Cu3 Cu1 55.03(10) . . ?
P5 Cu3 Cu1 94.62(3) . . ?
P4 Cu3 Cu1 152.86(4) . . ?
C16 Cu3 Cu1 49.10(10) . . ?
Cu2 Cu3 Cu1 57.96(2) . . ?
C9 N1 C6 127.7(3) . . ?
C9 N1 H1 116.2 . . ?
C6 N1 H1 116.2 . . ?
O2 N2 O3 124.1(4) . . ?
O2 N2 C13 117.2(5) . . ?
O3 N2 C13 118.7(4) . . ?
C24 N3 C21 127.5(4) . . ?
C24 N3 H3 116.2 . . ?
C21 N3 H3 116.2 . . ?
O6 N4 O5 123.8(4) . . ?
O6 N4 C28 118.1(4) . . ?
O5 N4 C28 118.1(5) . . ?
O10 Cl1 O7 110.3(3) . . ?
O10 Cl1 O8 109.4(3) . . ?
O7 Cl1 O8 109.2(3) . . ?
O10 Cl1 O9 110.1(3) . . ?
O7 Cl1 O9 109.0(3) . . ?
O8 Cl1 O9 108.8(3) . . ?
O8A Cl1A O10A 109.7(3) . . ?
O8A Cl1A O7A 109.9(3) . . ?
O10A Cl1A O7A 109.5(3) . . ?
O8A Cl1A O9A 109.7(3) . . ?
O10A Cl1A O9A 109.0(3) . . ?
O7A Cl1A O9A 109.0(3) . . ?
C31 P1 C37 104.2(2) . . ?
C31 P1 C43 99.3(2) . . ?
C37 P1 C43 105.9(2) . . ?
C31 P1 Cu1 117.17(18) . . ?
C37 P1 Cu1 117.67(15) . . ?
C43 P1 Cu1 110.46(13) . . ?
C50 P2 C44 104.43(19) . . ?
C50 P2 C43 102.99(18) . . ?
C44 P2 C43 101.84(18) . . ?
C50 P2 Cu2 123.27(14) . . ?
C44 P2 Cu2 114.18(12) . . ?
C43 P2 Cu2 107.59(14) . . ?
C62 P3 C68 104.58(18) . . ?
C62 P3 C56 105.32(19) . . ?
C68 P3 C56 102.13(18) . . ?
C62 P3 Cu2 119.29(14) . . ?
C68 P3 Cu2 109.00(13) . . ?
C56 P3 Cu2 114.74(13) . . ?
C75 P4 C69 103.72(17) . . ?
C75 P4 C68 104.26(18) . . ?
C69 P4 C68 103.26(19) . . ?
C75 P4 Cu3 112.69(13) . . ?
C69 P4 Cu3 121.10(15) . . ?
C68 P4 Cu3 110.19(12) . . ?
C87 P5 C81 104.6(2) . . ?
C87 P5 C93 103.7(2) . . ?
C81 P5 C93 102.8(2) . . ?
C87 P5 Cu3 116.44(14) . . ?
C81 P5 Cu3 115.46(16) . . ?
C93 P5 Cu3 112.21(15) . . ?
C100 P6 C94A 100.3(4) . . ?
C100 P6 C93 104.4(2) . . ?
C94A P6 C93 99.8(4) . . ?
C100 P6 C94 104.0(3) . . ?
C94A P6 C94 7.2(5) . . ?
C93 P6 C94 104.5(2) . . ?
C100 P6 Cu1 117.70(16) . . ?
C94A P6 Cu1 121.6(4) . . ?
C93 P6 Cu1 110.43(15) . . ?
C94 P6 Cu1 114.5(2) . . ?
C95A C94A C99A 120.0 . . ?
C95A C94A P6 125.2(6) . . ?
C99A C94A P6 114.7(6) . . ?
C96A C95A C94A 120.0 . . ?
C96A C95A H95A 120.0 . . ?
C94A C95A H95A 120.0 . . ?
C95A C96A C97A 120.0 . . ?
C95A C96A H96A 120.0 . . ?
C97A C96A H96A 120.0 . . ?
C98A C97A C96A 120.0 . . ?
C98A C97A H97A 120.0 . . ?
C96A C97A H97A 120.0 . . ?
C97A C98A C99A 120.0 . . ?
C97A C98A H98A 120.0 . . ?
C99A C98A H98A 120.0 . . ?
C98A C99A C94A 120.0 . . ?
C98A C99A H99A 120.0 . . ?
C94A C99A H99A 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        67.13
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.076
# SQUEEZE RESULTS (APPEND TO CIF)
# 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 0.595 0.069 0.577 13 0 ' '
2 0.905 0.069 0.077 13 1 ' '
3 0.750 0.250 1.015 1095 285 ' '
4 0.595 0.430 0.077 13 1 ' '
5 0.905 0.430 0.577 13 1 ' '
6 0.095 0.569 0.423 13 1 ' '
7 0.405 0.569 0.923 13 1 ' '
8 0.250 0.750 -0.015 1095 284 ' '
9 0.095 0.930 0.923 13 0 ' '
10 0.405 0.930 0.423 13 1 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1421594'
_audit_update_record             
;
2015-09-01 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C216 H177 Cu6 F12 N11 O12 P14'
_chemical_formula_weight         4161.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pccn '

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

_cell_length_a                   37.4996(2)
_cell_length_b                   22.30710(10)
_cell_length_c                   23.64730(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     19781.14(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8552
_exptl_absorpt_coefficient_mu    2.390
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.3812
_exptl_absorpt_correction_T_max  0.6464
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            93931
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         66.96
_reflns_number_total             17425
_reflns_number_gt                15945
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1065P)²+67.3098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17425
_refine_ls_number_parameters     1253
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.2050
_refine_ls_wR_factor_gt          0.2008
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.092
_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
C1 C 0.58308(11) 0.50039(19) 0.21916(18) 0.0286(9) Uani 1 1 d . . .
C2 C 0.55650(12) 0.5279(2) 0.2085(2) 0.0353(10) Uani 1 1 d . . .
C3 C 0.52260(13) 0.5566(2) 0.1989(2) 0.0392(11) Uani 1 1 d . . .
C4 C 0.51757(12) 0.6052(2) 0.1635(2) 0.0357(10) Uani 1 1 d . . .
H4 H 0.5377 0.6220 0.1448 0.043 Uiso 1 1 calc R . .
C5 C 0.48401(13) 0.6307(2) 0.1541(2) 0.0387(11) Uani 1 1 d . . .
H5 H 0.4814 0.6636 0.1290 0.046 Uiso 1 1 calc R . .
C6 C 0.45487(13) 0.6072(3) 0.1817(2) 0.0420(12) Uani 1 1 d . . .
C7 C 0.45968(16) 0.5601(4) 0.2186(3) 0.074(2) Uani 1 1 d . . .
H7 H 0.4398 0.5451 0.2391 0.088 Uiso 1 1 calc R . .
C8 C 0.49274(15) 0.5343(4) 0.2265(3) 0.073(2) Uani 1 1 d . . .
H8 H 0.4951 0.5008 0.2511 0.088 Uiso 1 1 calc R . .
C9 C 0.40666(13) 0.6681(2) 0.1374(2) 0.0387(11) Uani 1 1 d . . .
C10 C 0.36658(13) 0.6725(2) 0.1353(2) 0.0408(12) Uani 1 1 d . . .
C11 C 0.35120(15) 0.6957(2) 0.0863(3) 0.0499(13) Uani 1 1 d . . .
H11 H 0.3659 0.7091 0.0562 0.060 Uiso 1 1 calc R . .
C12 C 0.31435(15) 0.6991(3) 0.0815(3) 0.0552(15) Uani 1 1 d . . .
H12 H 0.3037 0.7138 0.0478 0.066 Uiso 1 1 calc R . .
C13 C 0.29366(14) 0.6808(2) 0.1260(3) 0.0505(15) Uani 1 1 d . . .
C14 C 0.30808(15) 0.6605(3) 0.1753(3) 0.0579(16) Uani 1 1 d . . .
H14 H 0.2932 0.6500 0.2063 0.069 Uiso 1 1 calc R . .
C15 C 0.34495(15) 0.6555(3) 0.1793(2) 0.0545(15) Uani 1 1 d . . .
H15 H 0.3553 0.6401 0.2130 0.065 Uiso 1 1 calc R . .
C16 C 0.65588(11) 0.46417(19) 0.28123(17) 0.0276(9) Uani 1 1 d . . .
C17 C 0.68517(11) 0.46331(19) 0.30200(18) 0.0288(9) Uani 1 1 d . . .
C18 C 0.72140(11) 0.4665(2) 0.32211(19) 0.0313(9) Uani 1 1 d . . .
C19 C 0.74892(13) 0.4742(3) 0.2830(2) 0.0422(11) Uani 1 1 d . . .
H19 H 0.7435 0.4750 0.2438 0.051 Uiso 1 1 calc R . .
C20 C 0.78342(13) 0.4805(3) 0.3003(2) 0.0476(13) Uani 1 1 d . . .
H20 H 0.8017 0.4864 0.2731 0.057 Uiso 1 1 calc R . .
C21 C 0.79205(12) 0.4784(2) 0.3577(2) 0.0383(11) Uani 1 1 d . . .
C22 C 0.76526(12) 0.4686(2) 0.3970(2) 0.0353(10) Uani 1 1 d . . .
H22 H 0.7708 0.4659 0.4361 0.042 Uiso 1 1 calc R . .
C23 C 0.73037(12) 0.4626(2) 0.37865(19) 0.0343(10) Uani 1 1 d . . .
H23 H 0.7121 0.4555 0.4057 0.041 Uiso 1 1 calc R . .
C24 C 0.84483(12) 0.4694(2) 0.4216(2) 0.0328(10) Uani 1 1 d . . .
C25 C 0.88460(12) 0.4790(2) 0.4231(2) 0.0341(10) Uani 1 1 d . . .
C26 C 0.90127(16) 0.5238(3) 0.3924(3) 0.068(2) Uani 1 1 d . . .
H26 H 0.8876 0.5492 0.3687 0.081 Uiso 1 1 calc R . .
C27 C 0.93813(17) 0.5319(3) 0.3962(3) 0.073(2) Uani 1 1 d . . .
H27 H 0.9496 0.5634 0.3762 0.087 Uiso 1 1 calc R . .
C28 C 0.95718(13) 0.4935(3) 0.4292(2) 0.0428(12) Uani 1 1 d . . .
C29 C 0.94153(12) 0.4476(2) 0.45908(19) 0.0354(10) Uani 1 1 d . . .
H29 H 0.9555 0.4208 0.4811 0.042 Uiso 1 1 calc R . .
C30 C 0.90475(12) 0.4414(2) 0.45619(18) 0.0310(9) Uani 1 1 d . . .
H30 H 0.8934 0.4107 0.4774 0.037 Uiso 1 1 calc R . .
C31 C 0.61534(11) 0.40169(19) 0.43552(17) 0.0264(8) Uani 1 1 d . . .
C32 C 0.60108(14) 0.4305(2) 0.4825(2) 0.0390(11) Uani 1 1 d . . .
H32 H 0.5776 0.4465 0.4803 0.047 Uiso 1 1 calc R . .
C33 C 0.61997(15) 0.4365(3) 0.5322(2) 0.0464(13) Uani 1 1 d . . .
H33 H 0.6097 0.4567 0.5636 0.056 Uiso 1 1 calc R . .
C34 C 0.65400(14) 0.4130(3) 0.5362(2) 0.0443(12) Uani 1 1 d . . .
H34 H 0.6672 0.4168 0.5703 0.053 Uiso 1 1 calc R . .
C35 C 0.66849(14) 0.3841(3) 0.4901(2) 0.0438(12) Uani 1 1 d . . .
H35 H 0.6917 0.3673 0.4929 0.053 Uiso 1 1 calc R . .
C36 C 0.64978(12) 0.3790(2) 0.44003(19) 0.0358(10) Uani 1 1 d . . .
H36 H 0.6605 0.3599 0.4084 0.043 Uiso 1 1 calc R . .
C37 C 0.54518(12) 0.3867(2) 0.38930(18) 0.0325(10) Uani 1 1 d . . .
C38 C 0.51794(14) 0.4241(3) 0.3706(2) 0.0480(13) Uani 1 1 d . . .
H38 H 0.5233 0.4584 0.3483 0.058 Uiso 1 1 calc R . .
C39 C 0.48257(15) 0.4109(4) 0.3849(3) 0.071(2) Uani 1 1 d . . .
H39 H 0.4639 0.4361 0.3720 0.085 Uiso 1 1 calc R . .
C40 C 0.47471(16) 0.3614(4) 0.4175(3) 0.072(2) Uani 1 1 d . . .
H40 H 0.4507 0.3531 0.4274 0.087 Uiso 1 1 calc R . .
C41 C 0.50132(15) 0.3241(3) 0.4359(2) 0.0582(16) Uani 1 1 d . . .
H41 H 0.4957 0.2897 0.4579 0.070 Uiso 1 1 calc R . .
C42 C 0.53663(13) 0.3366(2) 0.4224(2) 0.0399(11) Uani 1 1 d . . .
H42 H 0.5551 0.3110 0.4356 0.048 Uiso 1 1 calc R . .
C43 C 0.54636(12) 0.3294(2) 0.25465(18) 0.0318(9) Uani 1 1 d . . .
C44 C 0.52949(12) 0.2830(2) 0.28351(19) 0.0346(10) Uani 1 1 d . . .
H44 H 0.5433 0.2546 0.3039 0.041 Uiso 1 1 calc R . .
C45 C 0.49279(14) 0.2777(3) 0.2827(3) 0.0545(15) Uani 1 1 d . . .
H45 H 0.4817 0.2445 0.3007 0.065 Uiso 1 1 calc R . .
C46 C 0.47200(16) 0.3204(4) 0.2559(4) 0.102(4) Uani 1 1 d . . .
H46 H 0.4467 0.3179 0.2573 0.122 Uiso 1 1 calc R . .
C47 C 0.48858(17) 0.3668(4) 0.2272(4) 0.104(4) Uani 1 1 d . . .
H47 H 0.4745 0.3957 0.2078 0.125 Uiso 1 1 calc R . .
C48 C 0.52543(15) 0.3715(3) 0.2263(3) 0.0627(19) Uani 1 1 d . . .
H48 H 0.5365 0.4034 0.2063 0.075 Uiso 1 1 calc R . .
C49 C 0.61426(12) 0.27354(18) 0.22763(16) 0.0270(9) Uani 1 1 d . . .
C50 C 0.59540(14) 0.2259(2) 0.20424(19) 0.0379(11) Uani 1 1 d . . .
H50 H 0.5701 0.2258 0.2052 0.045 Uiso 1 1 calc R . .
C51 C 0.61378(17) 0.1782(2) 0.1793(2) 0.0479(13) Uani 1 1 d . . .
H51 H 0.6009 0.1455 0.1639 0.058 Uiso 1 1 calc R . .
C52 C 0.65023(16) 0.1783(2) 0.1770(2) 0.0469(13) Uani 1 1 d . . .
H52 H 0.6625 0.1456 0.1600 0.056 Uiso 1 1 calc R . .
C53 C 0.66930(15) 0.2258(2) 0.1994(2) 0.0427(11) Uani 1 1 d . . .
H53 H 0.6946 0.2261 0.1970 0.051 Uiso 1 1 calc R . .
C54 C 0.65149(12) 0.27303(19) 0.22525(19) 0.0320(9) Uani 1 1 d . . .
H54 H 0.6647 0.3051 0.2414 0.038 Uiso 1 1 calc R . .
C55 C 0.61349(11) 0.35074(18) 0.09819(17) 0.0258(8) Uani 1 1 d . . .
C56 C 0.57750(12) 0.3649(2) 0.0921(2) 0.0376(10) Uani 1 1 d . . .
H56 H 0.5687 0.4020 0.1060 0.045 Uiso 1 1 calc R . .
C57 C 0.55461(14) 0.3253(3) 0.0658(3) 0.0498(13) Uani 1 1 d . . .
H57 H 0.5302 0.3357 0.0610 0.060 Uiso 1 1 calc R . .
C58 C 0.56681(16) 0.2709(3) 0.0464(2) 0.0511(13) Uani 1 1 d . . .
H58 H 0.5509 0.2439 0.0282 0.061 Uiso 1 1 calc R . .
C59 C 0.60201(16) 0.2556(2) 0.0533(2) 0.0460(12) Uani 1 1 d . . .
H59 H 0.6104 0.2178 0.0406 0.055 Uiso 1 1 calc R . .
C60 C 0.62543(13) 0.2958(2) 0.07923(19) 0.0352(10) Uani 1 1 d . . .
H60 H 0.6498 0.2852 0.0838 0.042 Uiso 1 1 calc R . .
C61 C 0.68658(11) 0.38068(19) 0.12516(18) 0.0280(9) Uani 1 1 d . . .
C62 C 0.69955(13) 0.3663(3) 0.0719(2) 0.0436(12) Uani 1 1 d . . .
H62 H 0.6844 0.3700 0.0399 0.052 Uiso 1 1 calc R . .
C63 C 0.73430(14) 0.3465(3) 0.0647(2) 0.0529(15) Uani 1 1 d . . .
H63 H 0.7427 0.3358 0.0281 0.063 Uiso 1 1 calc R . .
C64 C 0.75673(13) 0.3425(3) 0.1109(2) 0.0508(14) Uani 1 1 d . . .
H64 H 0.7805 0.3288 0.1062 0.061 Uiso 1 1 calc R . .
C65 C 0.74456(13) 0.3584(3) 0.1637(2) 0.0450(12) Uani 1 1 d . . .
H65 H 0.7602 0.3564 0.1953 0.054 Uiso 1 1 calc R . .
C66 C 0.70968(12) 0.3774(2) 0.17120(19) 0.0325(9) Uani 1 1 d . . .
H66 H 0.7015 0.3881 0.2078 0.039 Uiso 1 1 calc R . .
C67 C 0.70268(16) 0.5376(3) 0.1184(3) 0.0329(16) Uani 0.802(10) 1 d P A 1
C68 C 0.72461(18) 0.5635(4) 0.1579(3) 0.050(2) Uani 0.802(10) 1 d P A 1
H68 H 0.7143 0.5825 0.1899 0.060 Uiso 0.802(10) 1 calc PR A 1
C69 C 0.76132(19) 0.5626(5) 0.1523(3) 0.061(2) Uani 0.802(10) 1 d P A 1
H69 H 0.7759 0.5819 0.1797 0.073 Uiso 0.802(10) 1 calc PR A 1
C70 C 0.77640(19) 0.5343(4) 0.1079(4) 0.056(2) Uani 0.802(10) 1 d P A 1
H70 H 0.8016 0.5330 0.1046 0.068 Uiso 0.802(10) 1 calc PR A 1
C71 C 0.7559(2) 0.5077(4) 0.0679(4) 0.060(2) Uani 0.802(10) 1 d P A 1
H71 H 0.7668 0.4879 0.0367 0.072 Uiso 0.802(10) 1 calc PR A 1
C72 C 0.71917(18) 0.5094(4) 0.0726(3) 0.051(2) Uani 0.802(10) 1 d P A 1
H72 H 0.7049 0.4912 0.0442 0.061 Uiso 0.802(10) 1 calc PR A 1
C67A C 0.6991(3) 0.5380(10) 0.1064(7) 0.031(6) Uani 0.198(10) 1 d PGU A 2
C68A C 0.7227(5) 0.5275(10) 0.1506(6) 0.033(5) Uani 0.198(10) 1 d PGU A 2
H68A H 0.7139 0.5232 0.1881 0.040 Uiso 0.198(10) 1 calc PR A 2
C69A C 0.7590(4) 0.5230(9) 0.1399(6) 0.038(5) Uani 0.198(10) 1 d PGU A 2
H69A H 0.7751 0.5158 0.1701 0.045 Uiso 0.198(10) 1 calc PR A 2
C70A C 0.7718(3) 0.5292(9) 0.0850(7) 0.031(5) Uani 0.198(10) 1 d PGU A 2
H70A H 0.7966 0.5262 0.0777 0.037 Uiso 0.198(10) 1 calc PR A 2
C71A C 0.7482(4) 0.5398(8) 0.0408(5) 0.031(5) Uani 0.198(10) 1 d PGU A 2
H71A H 0.7569 0.5440 0.0033 0.037 Uiso 0.198(10) 1 calc PR A 2
C72A C 0.7118(4) 0.5442(9) 0.0515(6) 0.028(4) Uani 0.198(10) 1 d PGU A 2
H72A H 0.6957 0.5514 0.0213 0.034 Uiso 0.198(10) 1 calc PR A 2
C73 C 0.63740(13) 0.5983(2) 0.0831(2) 0.0386(11) Uani 1 1 d . A .
C74 C 0.6581(2) 0.6451(3) 0.0667(4) 0.085(3) Uani 1 1 d . . .
H74 H 0.6820 0.6481 0.0797 0.102 Uiso 1 1 calc R . .
C75 C 0.6440(3) 0.6892(4) 0.0303(5) 0.122(4) Uani 1 1 d . . .
H75 H 0.6589 0.7212 0.0181 0.147 Uiso 1 1 calc R . .
C76 C 0.6104(2) 0.6871(3) 0.0127(4) 0.088(3) Uani 1 1 d . . .
H76 H 0.6018 0.7162 -0.0132 0.105 Uiso 1 1 calc R . .
C77 C 0.5884(2) 0.6431(3) 0.0320(4) 0.077(2) Uani 1 1 d . . .
H77 H 0.5640 0.6427 0.0215 0.092 Uiso 1 1 calc R . .
C78 C 0.60204(16) 0.5985(2) 0.0674(3) 0.0582(16) Uani 1 1 d . . .
H78 H 0.5867 0.5678 0.0808 0.070 Uiso 1 1 calc R . .
C79 C 0.63410(11) 0.69650(15) 0.22178(17) 0.0432(12) Uani 1 1 d G A .
C80 C 0.60390(11) 0.7023(2) 0.1882(2) 0.083(3) Uani 1 1 d G . .
H80 H 0.5866 0.6712 0.1874 0.100 Uiso 1 1 calc R . .
C81 C 0.59903(13) 0.7535(3) 0.1556(2) 0.100(3) Uani 1 1 d G . .
H81 H 0.5784 0.7575 0.1326 0.120 Uiso 1 1 calc R . .
C82 C 0.62436(19) 0.79901(18) 0.1567(2) 0.104(4) Uani 1 1 d G . .
H82 H 0.6210 0.8340 0.1345 0.125 Uiso 1 1 calc R . .
C83 C 0.65456(19) 0.7932(2) 0.1904(3) 0.137(4) Uani 1 1 d GU . .
H83 H 0.6719 0.8243 0.1911 0.165 Uiso 1 1 calc R . .
C84 C 0.65944(14) 0.7420(2) 0.2229(3) 0.138(5) Uani 1 1 d G . .
H84 H 0.6801 0.7380 0.2459 0.166 Uiso 1 1 calc R . .
C85 C 0.67235(17) 0.6461(2) 0.3162(3) 0.0532(14) Uani 1 1 d . A .
C86 C 0.6696(2) 0.6904(3) 0.3589(3) 0.074(2) Uani 1 1 d . . .
H86 H 0.6483 0.7130 0.3621 0.088 Uiso 1 1 calc R . .
C87 C 0.6970(3) 0.7013(4) 0.3954(4) 0.091(3) Uani 1 1 d . . .
H87 H 0.6945 0.7304 0.4244 0.109 Uiso 1 1 calc R . .
C88 C 0.7282(3) 0.6699(4) 0.3899(4) 0.097(3) Uani 1 1 d . . .
H88 H 0.7479 0.6795 0.4133 0.117 Uiso 1 1 calc R . .
C89 C 0.7312(2) 0.6239(4) 0.3503(4) 0.091(3) Uani 1 1 d . . .
H89 H 0.7523 0.6003 0.3484 0.109 Uiso 1 1 calc R . .
C90 C 0.70297(18) 0.6129(3) 0.3137(3) 0.0632(16) Uani 1 1 d . . .
H90 H 0.7050 0.5818 0.2864 0.076 Uiso 1 1 calc R . .
C91 C 0.54473(16) 0.5835(3) 0.3803(2) 0.0484(13) Uani 1 1 d . A .
C92 C 0.5196(2) 0.6052(6) 0.3450(3) 0.106(4) Uani 1 1 d . . .
H92 H 0.5262 0.6167 0.3077 0.128 Uiso 1 1 calc R . .
C93 C 0.4845(3) 0.6112(6) 0.3621(4) 0.112(3) Uani 1 1 d U . .
H93 H 0.4675 0.6269 0.3363 0.135 Uiso 1 1 calc R . .
C94 C 0.4739(2) 0.5950(5) 0.4152(3) 0.095(3) Uani 1 1 d . . .
H94 H 0.4499 0.6002 0.4271 0.114 Uiso 1 1 calc R . .
C95 C 0.4989(2) 0.5709(3) 0.4508(3) 0.0670(19) Uani 1 1 d . . .
H95 H 0.4921 0.5576 0.4874 0.080 Uiso 1 1 calc R . .
C96 C 0.53384(18) 0.5659(3) 0.4341(2) 0.0554(15) Uani 1 1 d . . .
H96 H 0.5509 0.5501 0.4597 0.067 Uiso 1 1 calc R . .
C97 C 0.61683(15) 0.5900(2) 0.4191(2) 0.0394(11) Uani 1 1 d . A .
C98 C 0.64701(15) 0.5565(2) 0.4295(2) 0.0436(12) Uani 1 1 d . . .
H98 H 0.6536 0.5253 0.4041 0.052 Uiso 1 1 calc R . .
C99 C 0.66780(19) 0.5679(3) 0.4768(3) 0.0574(15) Uani 1 1 d . . .
H99 H 0.6885 0.5445 0.4840 0.069 Uiso 1 1 calc R . .
C100 C 0.6585(2) 0.6131(3) 0.5131(3) 0.0710(19) Uani 1 1 d . . .
H100 H 0.6726 0.6204 0.5458 0.085 Uiso 1 1 calc R . .
C101 C 0.6293(2) 0.6476(3) 0.5027(3) 0.076(2) Uani 1 1 d . . .
H101 H 0.6236 0.6797 0.5276 0.091 Uiso 1 1 calc R . .
C102 C 0.6077(2) 0.6365(3) 0.4561(2) 0.0625(18) Uani 1 1 d . . .
H102 H 0.5870 0.6601 0.4495 0.075 Uiso 1 1 calc R . .
C103 C 0.7500 0.7500 0.0773(14) 0.257(14) Uani 1 2 d SDU . .
C111 C 0.60533(11) 0.33430(18) 0.33250(16) 0.0243(8) Uani 1 1 d . . .
H11A H 0.5930 0.2991 0.3489 0.029 Uiso 1 1 calc R . .
H11B H 0.6314 0.3288 0.3372 0.029 Uiso 1 1 calc R . .
C112 C 0.59677(17) 0.6380(2) 0.3098(2) 0.0463(13) Uani 1 1 d . A .
H11C H 0.5757 0.6423 0.2848 0.056 Uiso 1 1 calc R . .
H11D H 0.5988 0.6748 0.3329 0.056 Uiso 1 1 calc R . .
C113 C 0.63696(11) 0.47209(19) 0.09241(18) 0.0270(9) Uani 1 1 d . A .
H11E H 0.6116 0.4786 0.0824 0.032 Uiso 1 1 calc R . .
H11F H 0.6505 0.4660 0.0570 0.032 Uiso 1 1 calc R . .
Cu1 Cu 0.636172(16) 0.53954(3) 0.22196(3) 0.02697(16) Uani 1 1 d . A .
Cu2 Cu 0.618208(14) 0.42860(2) 0.22380(2) 0.02089(15) Uani 1 1 d . . .
Cu3 Cu 0.604393(16) 0.48516(3) 0.31428(3) 0.02641(16) Uani 1 1 d . A .
F1 F 0.59531(10) 0.94464(18) 0.22730(19) 0.0762(12) Uani 1 1 d . . .
F2 F 0.59789(9) 1.02937(15) 0.17677(14) 0.0554(8) Uani 1 1 d . . .
F3 F 0.62574(8) 1.02476(18) 0.26110(14) 0.0588(9) Uani 1 1 d . . .
F4 F 0.65764(10) 1.02727(15) 0.18120(17) 0.0639(10) Uani 1 1 d . . .
F5 F 0.65535(10) 0.94216(17) 0.2302(2) 0.0841(14) Uani 1 1 d . . .
F6 F 0.62727(13) 0.9478(2) 0.1469(2) 0.0862(13) Uani 1 1 d . . .
N1 N 0.41934(11) 0.6268(2) 0.17389(17) 0.0434(10) Uani 1 1 d . . .
H1 H 0.4033 0.6096 0.1958 0.052 Uiso 1 1 calc R . .
N2 N 0.25421(13) 0.6817(2) 0.1212(3) 0.0573(13) Uani 1 1 d . . .
N3 N 0.82864(11) 0.4848(2) 0.37210(18) 0.0451(11) Uani 1 1 d . . .
H3 H 0.8425 0.5006 0.3460 0.054 Uiso 1 1 calc R . .
N4 N 0.99609(12) 0.5005(3) 0.43111(19) 0.0529(13) Uani 1 1 d . . .
O1 O 0.42539(10) 0.69892(16) 0.10720(19) 0.0512(9) Uani 1 1 d . . .
O2 O 0.24123(12) 0.6841(2) 0.0741(2) 0.0751(14) Uani 1 1 d . . .
O3 O 0.23674(12) 0.6805(2) 0.1642(3) 0.0734(14) Uani 1 1 d . . .
O4 O 0.82929(8) 0.44741(17) 0.46096(13) 0.0401(8) Uani 1 1 d . . .
O5 O 1.01369(10) 0.4612(2) 0.45383(18) 0.0608(12) Uani 1 1 d . . .
O6 O 1.00903(12) 0.5451(3) 0.4092(2) 0.0856(17) Uani 1 1 d . . .
P1 P 0.59089(3) 0.40298(4) 0.36857(4) 0.0228(2) Uani 1 1 d . . .
P2 P 0.59419(3) 0.34146(4) 0.25709(4) 0.0218(2) Uani 1 1 d . . .
P3 P 0.64081(3) 0.40513(4) 0.13692(4) 0.0220(2) Uani 1 1 d . . .
P4 P 0.65421(3) 0.53854(5) 0.12938(5) 0.0274(2) Uani 1 1 d . . .
P5 P 0.63711(3) 0.62923(5) 0.26652(5) 0.0364(3) Uani 1 1 d . . .
P6 P 0.59057(4) 0.57273(5) 0.35657(5) 0.0360(3) Uani 1 1 d . . .
P7 P 0.62631(4) 0.98549(6) 0.20324(6) 0.0417(3) Uani 1 1 d . . .
N5 N 0.7500 0.7500 0.0275(14) 0.40(2) Uani 1 2 d SDU . .
C104 C 0.7500 0.7500 0.1416(13) 0.252(13) Uani 1 2 d SDU . .
H10A H 0.7335 0.7193 0.1554 0.378 Uiso 0.50 1 d PR . .
H10B H 0.7425 0.7894 0.1554 0.378 Uiso 0.50 1 d PR . .
H10C H 0.7741 0.7413 0.1554 0.378 Uiso 0.50 1 d PR . .
C121 C 0.3977(2) 0.3194(4) 0.1560(4) 0.084(2) Uani 1 1 d DU . .
N12 N 0.4164(3) 0.2887(5) 0.1229(5) 0.151(4) Uani 1 1 d DU . .
C122 C 0.3571(4) 0.3420(9) 0.1596(9) 0.232(9) Uani 1 1 d DU . .
H12A H 0.3463 0.3387 0.1219 0.347 Uiso 1 1 d R . .
H12B H 0.3562 0.3838 0.1722 0.347 Uiso 1 1 d R . .
H12C H 0.3438 0.3167 0.1862 0.347 Uiso 1 1 d 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
C1 C2 1.197(6) . ?
C1 Cu2 2.077(4) . ?
C1 Cu1 2.175(4) . ?
C1 Cu3 2.411(4) . ?
C2 C3 1.441(6) . ?
C3 C4 1.384(7) . ?
C3 C8 1.388(8) . ?
C4 C5 1.398(6) . ?
C5 C6 1.376(8) . ?
C6 C7 1.377(8) . ?
C6 N1 1.414(6) . ?
C7 C8 1.380(8) . ?
C9 O1 1.214(7) . ?
C9 N1 1.351(7) . ?
C9 C10 1.507(7) . ?
C10 C15 1.372(8) . ?
C10 C11 1.393(8) . ?
C11 C12 1.389(8) . ?
C12 C13 1.370(9) . ?
C13 C14 1.362(9) . ?
C13 N2 1.484(7) . ?
C14 C15 1.390(8) . ?
C16 C17 1.203(6) . ?
C16 Cu2 2.114(4) . ?
C16 Cu3 2.135(4) . ?
C16 Cu1 2.310(4) . ?
C17 C18 1.441(6) . ?
C18 C23 1.381(6) . ?
C18 C19 1.396(7) . ?
C19 C20 1.364(7) . ?
C20 C21 1.396(7) . ?
C21 C22 1.385(7) . ?
C21 N3 1.421(6) . ?
C22 C23 1.385(6) . ?
C24 O4 1.202(6) . ?
C24 N3 1.363(6) . ?
C24 C25 1.507(6) . ?
C25 C30 1.373(6) . ?
C25 C26 1.385(7) . ?
C26 C27 1.397(8) . ?
C27 C28 1.361(9) . ?
C28 C29 1.375(7) . ?
C28 N4 1.468(6) . ?
C29 C30 1.388(6) . ?
C31 C36 1.391(6) . ?
C31 C32 1.391(6) . ?
C31 P1 1.830(4) . ?
C32 C33 1.379(7) . ?
C33 C34 1.383(8) . ?
C34 C35 1.378(8) . ?
C35 C36 1.382(7) . ?
C37 C38 1.391(7) . ?
C37 C42 1.402(7) . ?
C37 P1 1.819(4) . ?
C38 C39 1.400(8) . ?
C39 C40 1.379(11) . ?
C40 C41 1.370(10) . ?
C41 C42 1.391(7) . ?
C43 C44 1.393(6) . ?
C43 C48 1.395(7) . ?
C43 P2 1.815(4) . ?
C44 C45 1.381(7) . ?
C45 C46 1.384(9) . ?
C46 C47 1.387(9) . ?
C47 C48 1.386(8) . ?
C49 C50 1.391(6) . ?
C49 C54 1.397(6) . ?
C49 P2 1.830(4) . ?
C50 C51 1.398(7) . ?
C51 C52 1.368(8) . ?
C52 C53 1.382(8) . ?
C53 C54 1.390(6) . ?
C55 C60 1.380(6) . ?
C55 C56 1.394(6) . ?
C55 P3 1.833(4) . ?
C56 C57 1.379(7) . ?
C57 C58 1.377(8) . ?
C58 C59 1.373(8) . ?
C59 C60 1.396(7) . ?
C61 C62 1.387(6) . ?
C61 C66 1.393(6) . ?
C61 P3 1.822(4) . ?
C62 C63 1.386(7) . ?
C63 C64 1.382(8) . ?
C64 C65 1.377(8) . ?
C65 C66 1.386(7) . ?
C67 C68 1.372(10) . ?
C67 C72 1.396(10) . ?
C67 P4 1.836(6) . ?
C68 C69 1.383(10) . ?
C69 C70 1.350(12) . ?
C70 C71 1.354(12) . ?
C71 C72 1.384(10) . ?
C67A C68A 1.3900 . ?
C67A C72A 1.3900 . ?
C67A P4 1.768(11) . ?
C68A C69A 1.3900 . ?
C69A C70A 1.3900 . ?
C70A C71A 1.3900 . ?
C71A C72A 1.3900 . ?
C73 C74 1.359(8) . ?
C73 C78 1.377(8) . ?
C73 P4 1.836(5) . ?
C74 C75 1.411(10) . ?
C75 C76 1.327(12) . ?
C76 C77 1.362(11) . ?
C77 C78 1.396(8) . ?
C79 C80 1.3900 . ?
C79 C84 1.3900 . ?
C79 P5 1.839(3) . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C85 C90 1.368(9) . ?
C85 C86 1.416(9) . ?
C85 P5 1.807(6) . ?
C86 C87 1.364(11) . ?
C87 C88 1.368(12) . ?
C88 C89 1.393(12) . ?
C89 C90 1.390(10) . ?
C91 C92 1.349(9) . ?
C91 C96 1.392(8) . ?
C91 P6 1.824(6) . ?
C92 C93 1.383(12) . ?
C93 C94 1.367(11) . ?
C94 C95 1.370(11) . ?
C95 C96 1.371(9) . ?
C97 C98 1.379(8) . ?
C97 C102 1.399(7) . ?
C97 P6 1.819(5) . ?
C98 C99 1.387(8) . ?
C99 C100 1.368(9) . ?
C100 C101 1.363(10) . ?
C101 C102 1.389(9) . ?
C103 N5 1.177(14) . ?
C103 C104 1.520(14) . ?
C111 P1 1.835(4) . ?
C111 P2 1.838(4) . ?
C112 P5 1.837(5) . ?
C112 P6 1.843(5) . ?
C113 P3 1.833(4) . ?
C113 P4 1.838(4) . ?
Cu1 P5 2.2616(13) . ?
Cu1 P4 2.2914(12) . ?
Cu1 Cu2 2.5653(8) . ?
Cu1 Cu3 2.7672(8) . ?
Cu2 P2 2.2824(11) . ?
Cu2 P3 2.2832(11) . ?
Cu2 Cu3 2.5374(8) . ?
Cu3 P6 2.2549(12) . ?
Cu3 P1 2.2948(11) . ?
F1 P7 1.583(4) . ?
F2 P7 1.577(3) . ?
F3 P7 1.625(3) . ?
F4 P7 1.588(3) . ?
F5 P7 1.589(4) . ?
F6 P7 1.576(4) . ?
N2 O3 1.210(7) . ?
N2 O2 1.218(7) . ?
N4 O5 1.221(7) . ?
N4 O6 1.223(7) . ?
C121 N12 1.254(10) . ?
C121 C122 1.607(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
C2 C1 Cu2 159.1(4) . . ?
C2 C1 Cu1 124.3(4) . . ?
Cu2 C1 Cu1 74.18(14) . . ?
C2 C1 Cu3 123.0(4) . . ?
Cu2 C1 Cu3 68.39(12) . . ?
Cu1 C1 Cu3 74.02(13) . . ?
C1 C2 C3 174.3(5) . . ?
C4 C3 C8 117.1(5) . . ?
C4 C3 C2 124.3(5) . . ?
C8 C3 C2 118.6(5) . . ?
C3 C4 C5 122.5(5) . . ?
C6 C5 C4 119.0(5) . . ?
C5 C6 C7 119.1(4) . . ?
C5 C6 N1 124.7(5) . . ?
C7 C6 N1 116.2(5) . . ?
C6 C7 C8 121.5(6) . . ?
C7 C8 C3 120.8(6) . . ?
O1 C9 N1 124.0(5) . . ?
O1 C9 C10 121.5(5) . . ?
N1 C9 C10 114.6(5) . . ?
C15 C10 C11 119.2(5) . . ?
C15 C10 C9 123.2(5) . . ?
C11 C10 C9 117.6(5) . . ?
C12 C11 C10 120.1(6) . . ?
C13 C12 C11 118.9(6) . . ?
C14 C13 C12 122.1(5) . . ?
C14 C13 N2 117.8(6) . . ?
C12 C13 N2 120.1(5) . . ?
C13 C14 C15 118.7(6) . . ?
C10 C15 C14 120.9(6) . . ?
C17 C16 Cu2 150.0(4) . . ?
C17 C16 Cu3 132.8(4) . . ?
Cu2 C16 Cu3 73.33(14) . . ?
C17 C16 Cu1 123.5(3) . . ?
Cu2 C16 Cu1 70.71(12) . . ?
Cu3 C16 Cu1 76.89(13) . . ?
C16 C17 C18 173.9(5) . . ?
C23 C18 C19 117.9(4) . . ?
C23 C18 C17 123.1(4) . . ?
C19 C18 C17 119.0(4) . . ?
C20 C19 C18 121.0(5) . . ?
C19 C20 C21 120.5(5) . . ?
C22 C21 C20 119.2(4) . . ?
C22 C21 N3 123.8(4) . . ?
C20 C21 N3 116.9(4) . . ?
C21 C22 C23 119.4(4) . . ?
C18 C23 C22 121.8(4) . . ?
O4 C24 N3 123.5(4) . . ?
O4 C24 C25 121.3(4) . . ?
N3 C24 C25 115.2(4) . . ?
C30 C25 C26 119.4(4) . . ?
C30 C25 C24 118.1(4) . . ?
C26 C25 C24 122.5(4) . . ?
C25 C26 C27 120.4(5) . . ?
C28 C27 C26 118.3(5) . . ?
C27 C28 C29 122.6(5) . . ?
C27 C28 N4 118.2(5) . . ?
C29 C28 N4 119.2(5) . . ?
C28 C29 C30 118.2(4) . . ?
C25 C30 C29 121.0(4) . . ?
C36 C31 C32 117.6(4) . . ?
C36 C31 P1 122.5(3) . . ?
C32 C31 P1 119.4(3) . . ?
C33 C32 C31 121.9(5) . . ?
C32 C33 C34 119.7(5) . . ?
C35 C34 C33 119.2(4) . . ?
C34 C35 C36 121.0(5) . . ?
C35 C36 C31 120.5(4) . . ?
C38 C37 C42 119.2(5) . . ?
C38 C37 P1 119.1(4) . . ?
C42 C37 P1 121.7(4) . . ?
C37 C38 C39 119.5(6) . . ?
C40 C39 C38 120.4(6) . . ?
C41 C40 C39 120.6(6) . . ?
C40 C41 C42 119.9(6) . . ?
C41 C42 C37 120.4(5) . . ?
C44 C43 C48 118.7(4) . . ?
C44 C43 P2 122.9(3) . . ?
C48 C43 P2 118.2(4) . . ?
C45 C44 C43 120.6(4) . . ?
C44 C45 C46 120.6(5) . . ?
C45 C46 C47 119.1(5) . . ?
C48 C47 C46 120.7(6) . . ?
C47 C48 C43 120.2(5) . . ?
C50 C49 C54 119.1(4) . . ?
C50 C49 P2 125.1(4) . . ?
C54 C49 P2 115.7(3) . . ?
C49 C50 C51 119.9(5) . . ?
C52 C51 C50 120.6(5) . . ?
C51 C52 C53 120.2(5) . . ?
C52 C53 C54 120.1(5) . . ?
C53 C54 C49 120.2(4) . . ?
C60 C55 C56 118.8(4) . . ?
C60 C55 P3 124.7(3) . . ?
C56 C55 P3 116.3(3) . . ?
C57 C56 C55 120.3(5) . . ?
C58 C57 C56 120.6(5) . . ?
C59 C58 C57 119.9(5) . . ?
C58 C59 C60 119.9(5) . . ?
C55 C60 C59 120.6(5) . . ?
C62 C61 C66 118.6(4) . . ?
C62 C61 P3 122.6(3) . . ?
C66 C61 P3 118.8(3) . . ?
C63 C62 C61 121.0(5) . . ?
C64 C63 C62 119.6(5) . . ?
C65 C64 C63 120.0(4) . . ?
C64 C65 C66 120.5(5) . . ?
C65 C66 C61 120.2(4) . . ?
C68 C67 C72 116.9(6) . . ?
C68 C67 P4 119.5(5) . . ?
C72 C67 P4 123.6(5) . . ?
C67 C68 C69 121.7(7) . . ?
C70 C69 C68 119.8(7) . . ?
C69 C70 C71 120.7(7) . . ?
C70 C71 C72 119.7(7) . . ?
C71 C72 C67 121.1(7) . . ?
C68A C67A C72A 120.0 . . ?
C68A C67A P4 112.0(10) . . ?
C72A C67A P4 127.9(10) . . ?
C69A C68A C67A 120.0 . . ?
C68A C69A C70A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C70A C71A C72A 120.0 . . ?
C71A C72A C67A 120.0 . . ?
C74 C73 C78 118.1(5) . . ?
C74 C73 P4 122.1(4) . . ?
C78 C73 P4 119.6(4) . . ?
C73 C74 C75 119.7(7) . . ?
C76 C75 C74 121.5(7) . . ?
C75 C76 C77 119.7(6) . . ?
C76 C77 C78 119.6(7) . . ?
C73 C78 C77 121.1(6) . . ?
C80 C79 C84 120.0 . . ?
C80 C79 P5 117.0(2) . . ?
C84 C79 P5 122.9(2) . . ?
C81 C80 C79 120.0 . . ?
C80 C81 C82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C82 C83 C84 120.0 . . ?
C83 C84 C79 120.0 . . ?
C90 C85 C86 118.0(6) . . ?
C90 C85 P5 118.2(5) . . ?
C86 C85 P5 123.8(5) . . ?
C87 C86 C85 121.4(8) . . ?
C86 C87 C88 119.4(8) . . ?
C87 C88 C89 120.7(8) . . ?
C90 C89 C88 119.1(8) . . ?
C85 C90 C89 121.1(7) . . ?
C92 C91 C96 117.5(6) . . ?
C92 C91 P6 120.9(5) . . ?
C96 C91 P6 121.4(5) . . ?
C91 C92 C93 121.2(7) . . ?
C94 C93 C92 121.3(8) . . ?
C93 C94 C95 118.0(8) . . ?
C94 C95 C96 120.5(6) . . ?
C95 C96 C91 121.4(6) . . ?
C98 C97 C102 119.5(5) . . ?
C98 C97 P6 118.3(4) . . ?
C102 C97 P6 122.2(4) . . ?
C97 C98 C99 120.3(5) . . ?
C100 C99 C98 119.9(6) . . ?
C101 C100 C99 120.5(6) . . ?
C100 C101 C102 120.7(6) . . ?
C101 C102 C97 119.0(6) . . ?
N5 C103 C104 180.000(11) . . ?
P1 C111 P2 108.1(2) . . ?
P5 C112 P6 110.8(2) . . ?
P3 C113 P4 110.9(2) . . ?
C1 Cu1 P5 112.55(12) . . ?
C1 Cu1 P4 103.72(12) . . ?
P5 Cu1 P4 116.69(5) . . ?
C1 Cu1 C16 91.10(16) . . ?
P5 Cu1 C16 110.86(11) . . ?
P4 Cu1 C16 118.56(11) . . ?
C1 Cu1 Cu2 51.16(11) . . ?
P5 Cu1 Cu2 148.18(4) . . ?
P4 Cu1 Cu2 94.84(4) . . ?
C16 Cu1 Cu2 51.07(11) . . ?
C1 Cu1 Cu3 56.90(11) . . ?
P5 Cu1 Cu3 91.54(4) . . ?
P4 Cu1 Cu3 151.23(4) . . ?
C16 Cu1 Cu3 48.71(11) . . ?
Cu2 Cu1 Cu3 56.68(2) . . ?
C1 Cu2 C16 99.69(17) . . ?
C1 Cu2 P2 115.13(12) . . ?
C16 Cu2 P2 111.21(12) . . ?
C1 Cu2 P3 111.39(12) . . ?
C16 Cu2 P3 114.58(12) . . ?
P2 Cu2 P3 105.17(4) . . ?
C1 Cu2 Cu3 62.06(12) . . ?
C16 Cu2 Cu3 53.71(12) . . ?
P2 Cu2 Cu3 92.98(3) . . ?
P3 Cu2 Cu3 161.53(4) . . ?
C1 Cu2 Cu1 54.66(12) . . ?
C16 Cu2 Cu1 58.22(11) . . ?
P2 Cu2 Cu1 158.61(4) . . ?
P3 Cu2 Cu1 96.22(3) . . ?
Cu3 Cu2 Cu1 65.68(2) . . ?
C16 Cu3 P6 124.07(12) . . ?
C16 Cu3 P1 103.25(12) . . ?
P6 Cu3 P1 113.15(5) . . ?
C16 Cu3 C1 89.38(15) . . ?
P6 Cu3 C1 102.44(11) . . ?
P1 Cu3 C1 124.15(11) . . ?
C16 Cu3 Cu2 52.96(12) . . ?
P6 Cu3 Cu2 148.40(4) . . ?
P1 Cu3 Cu2 96.87(3) . . ?
C1 Cu3 Cu2 49.54(10) . . ?
C16 Cu3 Cu1 54.40(11) . . ?
P6 Cu3 Cu1 93.96(4) . . ?
P1 Cu3 Cu1 152.46(4) . . ?
C1 Cu3 Cu1 49.08(10) . . ?
Cu2 Cu3 Cu1 57.65(2) . . ?
C9 N1 C6 128.8(5) . . ?
O3 N2 O2 123.6(5) . . ?
O3 N2 C13 118.4(5) . . ?
O2 N2 C13 118.0(6) . . ?
C24 N3 C21 127.6(4) . . ?
O5 N4 O6 123.8(5) . . ?
O5 N4 C28 118.3(5) . . ?
O6 N4 C28 117.9(6) . . ?
C37 P1 C31 103.65(19) . . ?
C37 P1 C111 103.7(2) . . ?
C31 P1 C111 103.95(19) . . ?
C37 P1 Cu3 121.20(16) . . ?
C31 P1 Cu3 112.71(14) . . ?
C111 P1 Cu3 109.98(13) . . ?
C43 P2 C49 105.8(2) . . ?
C43 P2 C111 104.03(19) . . ?
C49 P2 C111 101.77(18) . . ?
C43 P2 Cu2 120.35(15) . . ?
C49 P2 Cu2 114.30(13) . . ?
C111 P2 Cu2 108.60(13) . . ?
C61 P3 C113 103.33(19) . . ?
C61 P3 C55 104.6(2) . . ?
C113 P3 C55 102.03(19) . . ?
C61 P3 Cu2 123.75(14) . . ?
C113 P3 Cu2 107.50(14) . . ?
C55 P3 Cu2 113.18(13) . . ?
C67A P4 C67 9.8(6) . . ?
C67A P4 C73 98.5(7) . . ?
C67 P4 C73 105.3(3) . . ?
C67A P4 C113 100.5(7) . . ?
C67 P4 C113 105.7(3) . . ?
C73 P4 C113 100.4(2) . . ?
C67A P4 Cu1 125.1(6) . . ?
C67 P4 Cu1 115.3(2) . . ?
C73 P4 Cu1 117.47(17) . . ?
C113 P4 Cu1 111.00(13) . . ?
C85 P5 C112 102.6(3) . . ?
C85 P5 C79 104.4(2) . . ?
C112 P5 C79 100.6(2) . . ?
C85 P5 Cu1 119.90(18) . . ?
C112 P5 Cu1 109.93(18) . . ?
C79 P5 Cu1 116.92(15) . . ?
C97 P6 C91 103.4(2) . . ?
C97 P6 C112 104.6(3) . . ?
C91 P6 C112 101.5(3) . . ?
C97 P6 Cu3 114.83(16) . . ?
C91 P6 Cu3 117.8(2) . . ?
C112 P6 Cu3 112.90(16) . . ?
F6 P7 F2 90.7(2) . . ?
F6 P7 F1 90.8(3) . . ?
F2 P7 F1 90.2(2) . . ?
F6 P7 F4 91.1(2) . . ?
F2 P7 F4 90.3(2) . . ?
F1 P7 F4 178.1(2) . . ?
F6 P7 F5 89.9(3) . . ?
F2 P7 F5 179.1(2) . . ?
F1 P7 F5 90.5(2) . . ?
F4 P7 F5 88.9(2) . . ?
F6 P7 F3 179.3(3) . . ?
F2 P7 F3 89.47(19) . . ?
F1 P7 F3 89.9(2) . . ?
F4 P7 F3 88.25(19) . . ?
F5 P7 F3 90.0(2) . . ?
N12 C121 C122 137.2(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 C1 C2 C3 58(6) . . . . ?
Cu1 C1 C2 C3 -153(5) . . . . ?
Cu3 C1 C2 C3 -60(6) . . . . ?
C1 C2 C3 C4 -175(5) . . . . ?
C1 C2 C3 C8 5(6) . . . . ?
C8 C3 C4 C5 -1.6(8) . . . . ?
C2 C3 C4 C5 178.0(5) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C4 C5 C6 C7 1.2(8) . . . . ?
C4 C5 C6 N1 -176.7(5) . . . . ?
C5 C6 C7 C8 -3.0(11) . . . . ?
N1 C6 C7 C8 175.1(7) . . . . ?
C6 C7 C8 C3 2.5(13) . . . . ?
C4 C3 C8 C7 -0.2(11) . . . . ?
C2 C3 C8 C7 -179.9(7) . . . . ?
O1 C9 C10 C15 -157.2(5) . . . . ?
N1 C9 C10 C15 24.4(7) . . . . ?
O1 C9 C10 C11 22.1(7) . . . . ?
N1 C9 C10 C11 -156.3(5) . . . . ?
C15 C10 C11 C12 -2.6(8) . . . . ?
C9 C10 C11 C12 178.1(5) . . . . ?
C10 C11 C12 C13 1.7(8) . . . . ?
C11 C12 C13 C14 1.3(9) . . . . ?
C11 C12 C13 N2 -177.6(5) . . . . ?
C12 C13 C14 C15 -3.3(9) . . . . ?
N2 C13 C14 C15 175.7(5) . . . . ?
C11 C10 C15 C14 0.7(8) . . . . ?
C9 C10 C15 C14 179.9(5) . . . . ?
C13 C14 C15 C10 2.2(9) . . . . ?
Cu2 C16 C17 C18 89(5) . . . . ?
Cu3 C16 C17 C18 -125(4) . . . . ?
Cu1 C16 C17 C18 -21(5) . . . . ?
C16 C17 C18 C23 148(4) . . . . ?
C16 C17 C18 C19 -32(5) . . . . ?
C23 C18 C19 C20 -3.2(8) . . . . ?
C17 C18 C19 C20 176.6(5) . . . . ?
C18 C19 C20 C21 1.1(9) . . . . ?
C19 C20 C21 C22 1.4(9) . . . . ?
C19 C20 C21 N3 179.4(5) . . . . ?
C20 C21 C22 C23 -1.7(8) . . . . ?
N3 C21 C22 C23 -179.6(5) . . . . ?
C19 C18 C23 C22 2.8(8) . . . . ?
C17 C18 C23 C22 -177.0(5) . . . . ?
C21 C22 C23 C18 -0.4(8) . . . . ?
O4 C24 C25 C30 27.7(7) . . . . ?
N3 C24 C25 C30 -149.6(5) . . . . ?
O4 C24 C25 C26 -152.6(6) . . . . ?
N3 C24 C25 C26 30.1(8) . . . . ?
C30 C25 C26 C27 -1.8(11) . . . . ?
C24 C25 C26 C27 178.5(7) . . . . ?
C25 C26 C27 C28 2.1(12) . . . . ?
C26 C27 C28 C29 -0.4(11) . . . . ?
C26 C27 C28 N4 177.3(7) . . . . ?
C27 C28 C29 C30 -1.6(8) . . . . ?
N4 C28 C29 C30 -179.2(4) . . . . ?
C26 C25 C30 C29 -0.2(8) . . . . ?
C24 C25 C30 C29 179.5(4) . . . . ?
C28 C29 C30 C25 1.9(7) . . . . ?
C36 C31 C32 C33 -0.3(7) . . . . ?
P1 C31 C32 C33 -173.0(4) . . . . ?
C31 C32 C33 C34 -0.5(8) . . . . ?
C32 C33 C34 C35 0.2(8) . . . . ?
C33 C34 C35 C36 1.0(8) . . . . ?
C34 C35 C36 C31 -1.8(8) . . . . ?
C32 C31 C36 C35 1.5(7) . . . . ?
P1 C31 C36 C35 173.8(4) . . . . ?
C42 C37 C38 C39 -0.3(8) . . . . ?
P1 C37 C38 C39 178.0(5) . . . . ?
C37 C38 C39 C40 0.4(10) . . . . ?
C38 C39 C40 C41 -0.8(11) . . . . ?
C39 C40 C41 C42 1.0(10) . . . . ?
C40 C41 C42 C37 -0.9(9) . . . . ?
C38 C37 C42 C41 0.6(7) . . . . ?
P1 C37 C42 C41 -177.7(4) . . . . ?
C48 C43 C44 C45 1.8(8) . . . . ?
P2 C43 C44 C45 176.5(4) . . . . ?
C43 C44 C45 C46 -3.7(10) . . . . ?
C44 C45 C46 C47 3.6(14) . . . . ?
C45 C46 C47 C48 -1.6(17) . . . . ?
C46 C47 C48 C43 -0.2(15) . . . . ?
C44 C43 C48 C47 0.1(11) . . . . ?
P2 C43 C48 C47 -174.8(7) . . . . ?
C54 C49 C50 C51 0.7(7) . . . . ?
P2 C49 C50 C51 175.4(4) . . . . ?
C49 C50 C51 C52 -1.0(7) . . . . ?
C50 C51 C52 C53 0.0(8) . . . . ?
C51 C52 C53 C54 1.3(8) . . . . ?
C52 C53 C54 C49 -1.6(7) . . . . ?
C50 C49 C54 C53 0.6(6) . . . . ?
P2 C49 C54 C53 -174.7(4) . . . . ?
C60 C55 C56 C57 -2.1(7) . . . . ?
P3 C55 C56 C57 -177.0(4) . . . . ?
C55 C56 C57 C58 1.4(8) . . . . ?
C56 C57 C58 C59 0.2(9) . . . . ?
C57 C58 C59 C60 -1.1(8) . . . . ?
C56 C55 C60 C59 1.3(7) . . . . ?
P3 C55 C60 C59 175.7(4) . . . . ?
C58 C59 C60 C55 0.3(7) . . . . ?
C66 C61 C62 C63 2.7(8) . . . . ?
P3 C61 C62 C63 -178.5(5) . . . . ?
C61 C62 C63 C64 -1.7(10) . . . . ?
C62 C63 C64 C65 -0.3(10) . . . . ?
C63 C64 C65 C66 1.3(9) . . . . ?
C64 C65 C66 C61 -0.3(8) . . . . ?
C62 C61 C66 C65 -1.7(7) . . . . ?
P3 C61 C66 C65 179.5(4) . . . . ?
C72 C67 C68 C69 0.9(12) . . . . ?
P4 C67 C68 C69 178.3(6) . . . . ?
C67 C68 C69 C70 -1.8(13) . . . . ?
C68 C69 C70 C71 1.4(13) . . . . ?
C69 C70 C71 C72 -0.1(13) . . . . ?
C70 C71 C72 C67 -0.8(13) . . . . ?
C68 C67 C72 C71 0.5(12) . . . . ?
P4 C67 C72 C71 -176.9(6) . . . . ?
C72A C67A C68A C69A 0.0 . . . . ?
P4 C67A C68A C69A 177.3(16) . . . . ?
C67A C68A C69A C70A 0.0 . . . . ?
C68A C69A C70A C71A 0.0 . . . . ?
C69A C70A C71A C72A 0.0 . . . . ?
C70A C71A C72A C67A 0.0 . . . . ?
C68A C67A C72A C71A 0.0 . . . . ?
P4 C67A C72A C71A -176.9(18) . . . . ?
C78 C73 C74 C75 -5.7(13) . . . . ?
P4 C73 C74 C75 178.9(8) . . . . ?
C73 C74 C75 C76 1.9(18) . . . . ?
C74 C75 C76 C77 3.0(18) . . . . ?
C75 C76 C77 C78 -3.9(15) . . . . ?
C74 C73 C78 C77 4.8(11) . . . . ?
P4 C73 C78 C77 -179.7(6) . . . . ?
C76 C77 C78 C73 0.0(12) . . . . ?
C84 C79 C80 C81 0.0 . . . . ?
P5 C79 C80 C81 176.6(3) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C79 0.0 . . . . ?
C80 C79 C84 C83 0.0 . . . . ?
P5 C79 C84 C83 -176.3(3) . . . . ?
C90 C85 C86 C87 2.2(11) . . . . ?
P5 C85 C86 C87 179.8(6) . . . . ?
C85 C86 C87 C88 1.6(13) . . . . ?
C86 C87 C88 C89 -4.9(15) . . . . ?
C87 C88 C89 C90 4.4(15) . . . . ?
C86 C85 C90 C89 -2.7(10) . . . . ?
P5 C85 C90 C89 179.5(6) . . . . ?
C88 C89 C90 C85 -0.5(13) . . . . ?
C96 C91 C92 C93 1.5(15) . . . . ?
P6 C91 C92 C93 177.4(9) . . . . ?
C91 C92 C93 C94 0(2) . . . . ?
C92 C93 C94 C95 -1.8(18) . . . . ?
C93 C94 C95 C96 2.8(15) . . . . ?
C94 C95 C96 C91 -1.7(12) . . . . ?
C92 C91 C96 C95 -0.5(11) . . . . ?
P6 C91 C96 C95 -176.3(5) . . . . ?
C102 C97 C98 C99 1.2(8) . . . . ?
P6 C97 C98 C99 -179.8(4) . . . . ?
C97 C98 C99 C100 -0.5(9) . . . . ?
C98 C99 C100 C101 -1.1(11) . . . . ?
C99 C100 C101 C102 2.1(12) . . . . ?
C100 C101 C102 C97 -1.4(12) . . . . ?
C98 C97 C102 C101 -0.2(9) . . . . ?
P6 C97 C102 C101 -179.2(5) . . . . ?
C2 C1 Cu1 P5 43.1(5) . . . . ?
Cu2 C1 Cu1 P5 -147.86(7) . . . . ?
Cu3 C1 Cu1 P5 -76.35(10) . . . . ?
C2 C1 Cu1 P4 -83.9(4) . . . . ?
Cu2 C1 Cu1 P4 85.12(10) . . . . ?
Cu3 C1 Cu1 P4 156.63(6) . . . . ?
C2 C1 Cu1 C16 156.3(4) . . . . ?
Cu2 C1 Cu1 C16 -34.68(14) . . . . ?
Cu3 C1 Cu1 C16 36.84(13) . . . . ?
C2 C1 Cu1 Cu2 -169.1(5) . . . . ?
Cu3 C1 Cu1 Cu2 71.52(10) . . . . ?
C2 C1 Cu1 Cu3 119.4(5) . . . . ?
Cu2 C1 Cu1 Cu3 -71.52(10) . . . . ?
C17 C16 Cu1 C1 -175.0(4) . . . . ?
Cu2 C16 Cu1 C1 34.73(15) . . . . ?
Cu3 C16 Cu1 C1 -41.94(15) . . . . ?
C17 C16 Cu1 P5 -60.3(4) . . . . ?
Cu2 C16 Cu1 P5 149.43(7) . . . . ?
Cu3 C16 Cu1 P5 72.76(12) . . . . ?
C17 C16 Cu1 P4 78.7(4) . . . . ?
Cu2 C16 Cu1 P4 -71.56(13) . . . . ?
Cu3 C16 Cu1 P4 -148.23(7) . . . . ?
C17 C16 Cu1 Cu2 150.3(5) . . . . ?
Cu3 C16 Cu1 Cu2 -76.67(12) . . . . ?
C17 C16 Cu1 Cu3 -133.0(4) . . . . ?
Cu2 C16 Cu1 Cu3 76.67(12) . . . . ?
C2 C1 Cu2 C16 -167.0(11) . . . . ?
Cu1 C1 Cu2 C16 39.10(15) . . . . ?
Cu3 C1 Cu2 C16 -39.63(14) . . . . ?
C2 C1 Cu2 P2 -47.9(11) . . . . ?
Cu1 C1 Cu2 P2 158.14(6) . . . . ?
Cu3 C1 Cu2 P2 79.42(10) . . . . ?
C2 C1 Cu2 P3 71.7(11) . . . . ?
Cu1 C1 Cu2 P3 -82.24(11) . . . . ?
Cu3 C1 Cu2 P3 -160.97(5) . . . . ?
C2 C1 Cu2 Cu3 -127.3(11) . . . . ?
Cu1 C1 Cu2 Cu3 78.73(10) . . . . ?
C2 C1 Cu2 Cu1 153.9(11) . . . . ?
Cu3 C1 Cu2 Cu1 -78.73(10) . . . . ?
C17 C16 Cu2 C1 -161.4(7) . . . . ?
Cu3 C16 Cu2 C1 44.36(15) . . . . ?
Cu1 C16 Cu2 C1 -37.24(15) . . . . ?
C17 C16 Cu2 P2 76.7(7) . . . . ?
Cu3 C16 Cu2 P2 -77.54(11) . . . . ?
Cu1 C16 Cu2 P2 -159.14(5) . . . . ?
C17 C16 Cu2 P3 -42.4(8) . . . . ?
Cu3 C16 Cu2 P3 163.37(5) . . . . ?
Cu1 C16 Cu2 P3 81.77(10) . . . . ?
C17 C16 Cu2 Cu3 154.2(8) . . . . ?
Cu1 C16 Cu2 Cu3 -81.60(10) . . . . ?
C17 C16 Cu2 Cu1 -124.2(8) . . . . ?
Cu3 C16 Cu2 Cu1 81.60(10) . . . . ?
P5 Cu1 Cu2 C1 68.68(17) . . . . ?
P4 Cu1 Cu2 C1 -103.74(15) . . . . ?
C16 Cu1 Cu2 C1 133.0(2) . . . . ?
Cu3 Cu1 Cu2 C1 71.95(15) . . . . ?
C1 Cu1 Cu2 C16 -133.0(2) . . . . ?
P5 Cu1 Cu2 C16 -64.33(16) . . . . ?
P4 Cu1 Cu2 C16 123.26(14) . . . . ?
Cu3 Cu1 Cu2 C16 -61.05(14) . . . . ?
C1 Cu1 Cu2 P2 -67.52(18) . . . . ?
P5 Cu1 Cu2 P2 1.16(15) . . . . ?
P4 Cu1 Cu2 P2 -171.25(10) . . . . ?
C16 Cu1 Cu2 P2 65.49(17) . . . . ?
Cu3 Cu1 Cu2 P2 4.44(10) . . . . ?
C1 Cu1 Cu2 P3 111.87(15) . . . . ?
P5 Cu1 Cu2 P3 -179.45(8) . . . . ?
P4 Cu1 Cu2 P3 8.13(4) . . . . ?
C16 Cu1 Cu2 P3 -115.13(14) . . . . ?
Cu3 Cu1 Cu2 P3 -176.18(4) . . . . ?
C1 Cu1 Cu2 Cu3 -71.95(15) . . . . ?
P5 Cu1 Cu2 Cu3 -3.27(8) . . . . ?
P4 Cu1 Cu2 Cu3 -175.69(4) . . . . ?
C16 Cu1 Cu2 Cu3 61.05(14) . . . . ?
C17 C16 Cu3 P6 56.2(5) . . . . ?
Cu2 C16 Cu3 P6 -141.05(8) . . . . ?
Cu1 C16 Cu3 P6 -67.57(14) . . . . ?
C17 C16 Cu3 P1 -74.1(5) . . . . ?
Cu2 C16 Cu3 P1 88.64(9) . . . . ?
Cu1 C16 Cu3 P1 162.12(7) . . . . ?
C17 C16 Cu3 C1 160.8(5) . . . . ?
Cu2 C16 Cu3 C1 -36.41(14) . . . . ?
Cu1 C16 Cu3 C1 37.07(13) . . . . ?
C17 C16 Cu3 Cu2 -162.8(5) . . . . ?
Cu1 C16 Cu3 Cu2 73.48(10) . . . . ?
C17 C16 Cu3 Cu1 123.8(5) . . . . ?
Cu2 C16 Cu3 Cu1 -73.48(10) . . . . ?
C2 C1 Cu3 C16 -161.3(4) . . . . ?
Cu2 C1 Cu3 C16 38.51(15) . . . . ?
Cu1 C1 Cu3 C16 -40.44(15) . . . . ?
C2 C1 Cu3 P6 -36.4(4) . . . . ?
Cu2 C1 Cu3 P6 163.36(8) . . . . ?
Cu1 C1 Cu3 P6 84.40(10) . . . . ?
C2 C1 Cu3 P1 93.1(4) . . . . ?
Cu2 C1 Cu3 P1 -67.13(13) . . . . ?
Cu1 C1 Cu3 P1 -146.09(7) . . . . ?
C2 C1 Cu3 Cu2 160.2(5) . . . . ?
Cu1 C1 Cu3 Cu2 -78.95(11) . . . . ?
C2 C1 Cu3 Cu1 -120.8(5) . . . . ?
Cu2 C1 Cu3 Cu1 78.95(11) . . . . ?
C1 Cu2 Cu3 C16 -128.74(19) . . . . ?
P2 Cu2 Cu3 C16 114.28(14) . . . . ?
P3 Cu2 Cu3 C16 -55.26(18) . . . . ?
Cu1 Cu2 Cu3 C16 -67.34(14) . . . . ?
C1 Cu2 Cu3 P6 -32.26(16) . . . . ?
C16 Cu2 Cu3 P6 96.48(17) . . . . ?
P2 Cu2 Cu3 P6 -149.24(9) . . . . ?
P3 Cu2 Cu3 P6 41.22(17) . . . . ?
Cu1 Cu2 Cu3 P6 29.14(9) . . . . ?
C1 Cu2 Cu3 P1 129.82(14) . . . . ?
C16 Cu2 Cu3 P1 -101.44(14) . . . . ?
P2 Cu2 Cu3 P1 12.84(4) . . . . ?
P3 Cu2 Cu3 P1 -156.70(11) . . . . ?
Cu1 Cu2 Cu3 P1 -168.78(4) . . . . ?
C16 Cu2 Cu3 C1 128.74(19) . . . . ?
P2 Cu2 Cu3 C1 -116.98(14) . . . . ?
P3 Cu2 Cu3 C1 73.48(18) . . . . ?
Cu1 Cu2 Cu3 C1 61.40(14) . . . . ?
C1 Cu2 Cu3 Cu1 -61.40(14) . . . . ?
C16 Cu2 Cu3 Cu1 67.34(14) . . . . ?
P2 Cu2 Cu3 Cu1 -178.38(4) . . . . ?
P3 Cu2 Cu3 Cu1 12.08(12) . . . . ?
C1 Cu1 Cu3 C16 127.1(2) . . . . ?
P5 Cu1 Cu3 C16 -116.78(15) . . . . ?
P4 Cu1 Cu3 C16 73.90(16) . . . . ?
Cu2 Cu1 Cu3 C16 64.95(14) . . . . ?
C1 Cu1 Cu3 P6 -103.05(14) . . . . ?
P5 Cu1 Cu3 P6 13.09(5) . . . . ?
P4 Cu1 Cu3 P6 -156.23(9) . . . . ?
C16 Cu1 Cu3 P6 129.87(15) . . . . ?
Cu2 Cu1 Cu3 P6 -165.18(5) . . . . ?
C1 Cu1 Cu3 P1 86.83(16) . . . . ?
P5 Cu1 Cu3 P1 -157.04(9) . . . . ?
P4 Cu1 Cu3 P1 33.64(13) . . . . ?
C16 Cu1 Cu3 P1 -40.26(16) . . . . ?
Cu2 Cu1 Cu3 P1 24.69(8) . . . . ?
P5 Cu1 Cu3 C1 116.14(14) . . . . ?
P4 Cu1 Cu3 C1 -53.19(16) . . . . ?
C16 Cu1 Cu3 C1 -127.1(2) . . . . ?
Cu2 Cu1 Cu3 C1 -62.14(14) . . . . ?
C1 Cu1 Cu3 Cu2 62.14(14) . . . . ?
P5 Cu1 Cu3 Cu2 178.27(4) . . . . ?
P4 Cu1 Cu3 Cu2 8.95(8) . . . . ?
C16 Cu1 Cu3 Cu2 -64.95(14) . . . . ?
O1 C9 N1 C6 -5.5(8) . . . . ?
C10 C9 N1 C6 172.8(5) . . . . ?
C5 C6 N1 C9 3.8(8) . . . . ?
C7 C6 N1 C9 -174.2(6) . . . . ?
C14 C13 N2 O3 19.8(7) . . . . ?
C12 C13 N2 O3 -161.2(5) . . . . ?
C14 C13 N2 O2 -160.9(5) . . . . ?
C12 C13 N2 O2 18.1(7) . . . . ?
O4 C24 N3 C21 0.0(9) . . . . ?
C25 C24 N3 C21 177.2(5) . . . . ?
C22 C21 N3 C24 16.3(9) . . . . ?
C20 C21 N3 C24 -161.6(5) . . . . ?
C27 C28 N4 O5 -169.5(6) . . . . ?
C29 C28 N4 O5 8.3(7) . . . . ?
C27 C28 N4 O6 9.7(8) . . . . ?
C29 C28 N4 O6 -172.5(5) . . . . ?
C38 C37 P1 C31 129.3(4) . . . . ?
C42 C37 P1 C31 -52.4(4) . . . . ?
C38 C37 P1 C111 -122.4(4) . . . . ?
C42 C37 P1 C111 55.9(4) . . . . ?
C38 C37 P1 Cu3 1.6(5) . . . . ?
C42 C37 P1 Cu3 179.9(3) . . . . ?
C36 C31 P1 C37 143.0(4) . . . . ?
C32 C31 P1 C37 -44.7(4) . . . . ?
C36 C31 P1 C111 34.9(4) . . . . ?
C32 C31 P1 C111 -152.9(4) . . . . ?
C36 C31 P1 Cu3 -84.2(4) . . . . ?
C32 C31 P1 Cu3 88.1(4) . . . . ?
P2 C111 P1 C37 89.4(2) . . . . ?
P2 C111 P1 C31 -162.5(2) . . . . ?
P2 C111 P1 Cu3 -41.5(2) . . . . ?
C16 Cu3 P1 C37 -161.2(2) . . . . ?
P6 Cu3 P1 C37 62.19(18) . . . . ?
C1 Cu3 P1 C37 -62.8(2) . . . . ?
Cu2 Cu3 P1 C37 -107.71(17) . . . . ?
Cu1 Cu3 P1 C37 -128.53(18) . . . . ?
C16 Cu3 P1 C31 75.26(19) . . . . ?
P6 Cu3 P1 C31 -61.35(16) . . . . ?
C1 Cu3 P1 C31 173.67(19) . . . . ?
Cu2 Cu3 P1 C31 128.75(15) . . . . ?
Cu1 Cu3 P1 C31 107.93(17) . . . . ?
C16 Cu3 P1 C111 -40.23(18) . . . . ?
P6 Cu3 P1 C111 -176.84(14) . . . . ?
C1 Cu3 P1 C111 58.18(19) . . . . ?
Cu2 Cu3 P1 C111 13.26(14) . . . . ?
Cu1 Cu3 P1 C111 -7.56(17) . . . . ?
C44 C43 P2 C49 61.1(4) . . . . ?
C48 C43 P2 C49 -124.2(5) . . . . ?
C44 C43 P2 C111 -45.7(4) . . . . ?
C48 C43 P2 C111 129.0(5) . . . . ?
C44 C43 P2 Cu2 -167.5(3) . . . . ?
C48 C43 P2 Cu2 7.2(5) . . . . ?
C50 C49 P2 C43 4.9(4) . . . . ?
C54 C49 P2 C43 179.9(3) . . . . ?
C50 C49 P2 C111 113.4(4) . . . . ?
C54 C49 P2 C111 -71.7(3) . . . . ?
C50 C49 P2 Cu2 -129.8(3) . . . . ?
C54 C49 P2 Cu2 45.1(3) . . . . ?
P1 C111 P2 C43 -75.6(2) . . . . ?
P1 C111 P2 C49 174.6(2) . . . . ?
P1 C111 P2 Cu2 53.7(2) . . . . ?
C1 Cu2 P2 C43 21.1(2) . . . . ?
C16 Cu2 P2 C43 133.5(2) . . . . ?
P3 Cu2 P2 C43 -101.93(17) . . . . ?
Cu3 Cu2 P2 C43 81.48(17) . . . . ?
Cu1 Cu2 P2 C43 77.4(2) . . . . ?
C1 Cu2 P2 C49 148.7(2) . . . . ?
C16 Cu2 P2 C49 -98.9(2) . . . . ?
P3 Cu2 P2 C49 25.66(16) . . . . ?
Cu3 Cu2 P2 C49 -150.92(15) . . . . ?
Cu1 Cu2 P2 C49 -154.97(17) . . . . ?
C1 Cu2 P2 C111 -98.51(19) . . . . ?
C16 Cu2 P2 C111 13.92(19) . . . . ?
P3 Cu2 P2 C111 138.49(14) . . . . ?
Cu3 Cu2 P2 C111 -38.09(14) . . . . ?
Cu1 Cu2 P2 C111 -42.14(18) . . . . ?
C62 C61 P3 C113 -58.5(5) . . . . ?
C66 C61 P3 C113 120.3(4) . . . . ?
C62 C61 P3 C55 48.0(5) . . . . ?
C66 C61 P3 C55 -133.3(4) . . . . ?
C62 C61 P3 Cu2 179.5(4) . . . . ?
C66 C61 P3 Cu2 -1.7(4) . . . . ?
P4 C113 P3 C61 -83.7(2) . . . . ?
P4 C113 P3 C55 167.9(2) . . . . ?
P4 C113 P3 Cu2 48.6(2) . . . . ?
C60 C55 P3 C61 16.1(4) . . . . ?
C56 C55 P3 C61 -169.3(3) . . . . ?
C60 C55 P3 C113 123.5(4) . . . . ?
C56 C55 P3 C113 -61.9(4) . . . . ?
C60 C55 P3 Cu2 -121.3(3) . . . . ?
C56 C55 P3 Cu2 53.3(4) . . . . ?
C1 Cu2 P3 C61 142.9(2) . . . . ?
C16 Cu2 P3 C61 30.7(2) . . . . ?
P2 Cu2 P3 C61 -91.71(17) . . . . ?
Cu3 Cu2 P3 C61 77.5(2) . . . . ?
Cu1 Cu2 P3 C61 88.52(17) . . . . ?
C1 Cu2 P3 C113 22.8(2) . . . . ?
C16 Cu2 P3 C113 -89.38(19) . . . . ?
P2 Cu2 P3 C113 148.20(15) . . . . ?
Cu3 Cu2 P3 C113 -42.6(2) . . . . ?
Cu1 Cu2 P3 C113 -31.57(15) . . . . ?
C1 Cu2 P3 C55 -89.1(2) . . . . ?
C16 Cu2 P3 C55 158.74(19) . . . . ?
P2 Cu2 P3 C55 36.31(15) . . . . ?
Cu3 Cu2 P3 C55 -154.52(17) . . . . ?
Cu1 Cu2 P3 C55 -143.46(14) . . . . ?
C68A C67A P4 C67 8(5) . . . . ?
C72A C67A P4 C67 -174(6) . . . . ?
C68A C67A P4 C73 143.3(9) . . . . ?
C72A C67A P4 C73 -39.6(14) . . . . ?
C68A C67A P4 C113 -114.4(9) . . . . ?
C72A C67A P4 C113 62.7(14) . . . . ?
C68A C67A P4 Cu1 10.8(13) . . . . ?
C72A C67A P4 Cu1 -172.1(9) . . . . ?
C68 C67 P4 C67A 149(6) . . . . ?
C72 C67 P4 C67A -34(5) . . . . ?
C68 C67 P4 C73 102.1(7) . . . . ?
C72 C67 P4 C73 -80.6(7) . . . . ?
C68 C67 P4 C113 -152.2(6) . . . . ?
C72 C67 P4 C113 25.1(7) . . . . ?
C68 C67 P4 Cu1 -29.1(7) . . . . ?
C72 C67 P4 Cu1 148.2(6) . . . . ?
C74 C73 P4 C67A -32.6(9) . . . . ?
C78 C73 P4 C67A 152.1(8) . . . . ?
C74 C73 P4 C67 -25.4(7) . . . . ?
C78 C73 P4 C67 159.3(5) . . . . ?
C74 C73 P4 C113 -135.0(6) . . . . ?
C78 C73 P4 C113 49.7(5) . . . . ?
C74 C73 P4 Cu1 104.6(6) . . . . ?
C78 C73 P4 Cu1 -70.7(5) . . . . ?
P3 C113 P4 C67A 92.0(7) . . . . ?
P3 C113 P4 C67 83.4(3) . . . . ?
P3 C113 P4 C73 -167.3(2) . . . . ?
P3 C113 P4 Cu1 -42.3(2) . . . . ?
C1 Cu1 P4 C67A -155.4(9) . . . . ?
P5 Cu1 P4 C67A 80.2(9) . . . . ?
C16 Cu1 P4 C67A -56.5(9) . . . . ?
Cu2 Cu1 P4 C67A -104.2(9) . . . . ?
Cu3 Cu1 P4 C67A -111.7(9) . . . . ?
C1 Cu1 P4 C67 -154.9(3) . . . . ?
P5 Cu1 P4 C67 80.7(3) . . . . ?
C16 Cu1 P4 C67 -56.0(3) . . . . ?
Cu2 Cu1 P4 C67 -103.8(3) . . . . ?
Cu3 Cu1 P4 C67 -111.3(3) . . . . ?
C1 Cu1 P4 C73 80.0(2) . . . . ?
P5 Cu1 P4 C73 -44.43(19) . . . . ?
C16 Cu1 P4 C73 178.9(2) . . . . ?
Cu2 Cu1 P4 C73 131.10(18) . . . . ?
Cu3 Cu1 P4 C73 123.61(19) . . . . ?
C1 Cu1 P4 C113 -34.75(19) . . . . ?
P5 Cu1 P4 C113 -159.13(15) . . . . ?
C16 Cu1 P4 C113 64.2(2) . . . . ?
Cu2 Cu1 P4 C113 16.40(15) . . . . ?
Cu3 Cu1 P4 C113 8.90(18) . . . . ?
C90 C85 P5 C112 141.2(5) . . . . ?
C86 C85 P5 C112 -36.5(6) . . . . ?
C90 C85 P5 C79 -114.3(5) . . . . ?
C86 C85 P5 C79 68.0(6) . . . . ?
C90 C85 P5 Cu1 19.1(6) . . . . ?
C86 C85 P5 Cu1 -158.6(5) . . . . ?
P6 C112 P5 C85 -76.7(3) . . . . ?
P6 C112 P5 C79 175.8(3) . . . . ?
P6 C112 P5 Cu1 51.9(3) . . . . ?
C80 C79 P5 C85 -165.5(3) . . . . ?
C84 C79 P5 C85 11.0(4) . . . . ?
C80 C79 P5 C112 -59.4(4) . . . . ?
C84 C79 P5 C112 117.0(4) . . . . ?
C80 C79 P5 Cu1 59.5(3) . . . . ?
C84 C79 P5 Cu1 -124.0(3) . . . . ?
C1 Cu1 P5 C85 136.6(3) . . . . ?
P4 Cu1 P5 C85 -103.7(2) . . . . ?
C16 Cu1 P5 C85 36.2(3) . . . . ?
Cu2 Cu1 P5 C85 84.8(3) . . . . ?
Cu3 Cu1 P5 C85 82.1(2) . . . . ?
C1 Cu1 P5 C112 18.2(2) . . . . ?
P4 Cu1 P5 C112 137.92(18) . . . . ?
C16 Cu1 P5 C112 -82.2(2) . . . . ?
Cu2 Cu1 P5 C112 -33.6(2) . . . . ?
Cu3 Cu1 P5 C112 -36.35(18) . . . . ?
C1 Cu1 P5 C79 -95.6(2) . . . . ?
P4 Cu1 P5 C79 24.16(17) . . . . ?
C16 Cu1 P5 C79 164.01(19) . . . . ?
Cu2 Cu1 P5 C79 -147.37(16) . . . . ?
Cu3 Cu1 P5 C79 -150.11(16) . . . . ?
C98 C97 P6 C91 142.6(4) . . . . ?
C102 C97 P6 C91 -38.5(5) . . . . ?
C98 C97 P6 C112 -111.5(4) . . . . ?
C102 C97 P6 C112 67.4(5) . . . . ?
C98 C97 P6 Cu3 12.8(5) . . . . ?
C102 C97 P6 Cu3 -168.2(4) . . . . ?
C92 C91 P6 C97 145.3(8) . . . . ?
C96 C91 P6 C97 -39.0(6) . . . . ?
C92 C91 P6 C112 37.1(8) . . . . ?
C96 C91 P6 C112 -147.2(5) . . . . ?
C92 C91 P6 Cu3 -86.8(8) . . . . ?
C96 C91 P6 Cu3 88.9(5) . . . . ?
P5 C112 P6 C97 86.2(3) . . . . ?
P5 C112 P6 C91 -166.4(3) . . . . ?
P5 C112 P6 Cu3 -39.3(4) . . . . ?
C16 Cu3 P6 C97 -59.6(2) . . . . ?
P1 Cu3 P6 C97 66.58(19) . . . . ?
C1 Cu3 P6 C97 -157.4(2) . . . . ?
Cu2 Cu3 P6 C97 -132.82(19) . . . . ?
Cu1 Cu3 P6 C97 -108.47(19) . . . . ?
C16 Cu3 P6 C91 178.2(2) . . . . ?
P1 Cu3 P6 C91 -55.6(2) . . . . ?
C1 Cu3 P6 C91 80.4(2) . . . . ?
Cu2 Cu3 P6 C91 105.0(2) . . . . ?
Cu1 Cu3 P6 C91 129.3(2) . . . . ?
C16 Cu3 P6 C112 60.3(3) . . . . ?
P1 Cu3 P6 C112 -173.6(2) . . . . ?
C1 Cu3 P6 C112 -37.6(3) . . . . ?
Cu2 Cu3 P6 C112 -13.0(3) . . . . ?
Cu1 Cu3 P6 C112 11.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        66.96
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.711
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.118
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1421595'
_audit_update_record             
;
2015-09-01 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;
_audit_creation_date             2015-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4813)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C107 H84 Cu3 F6 N2 O2 P6, B F4'
_chemical_formula_sum            'C107 H84 B Cu3 F10 N2 O2 P6'
_chemical_formula_weight         2007.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.9632(4)
_cell_length_b                   22.3042(3)
_cell_length_c                   30.6835(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1740(10)
_cell_angle_gamma                90.00
_cell_volume                     20117.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    2.201
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8224
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            55840
_diffrn_reflns_theta_full        67.03
_diffrn_reflns_theta_max         67.03
_diffrn_reflns_theta_min         2.74
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                15023
_reflns_number_total             17654
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-1997 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         17654
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0604P)²+17.5042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1133
_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. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.106) H3(0.061) H6(0.099) H7(0.067) H8(0.057) H9(0.059)
 H10(0.082) H11(0.063) H12(0.072) H13(0.066) H14(0.106) H15(0.101) H16(0.083)
 H17(0.046) H19(0.061) H20(0.064) H21(0.068) H22(0.062) H23(0.06) H24(0.058)
 H25(0.076) H26(0.05) H27(0.048) H28(0.068) H30(0.065) H31(0.063) H32(0.059)
 H33(0.063) H34(0.051) H36(0.071) H38(0.046) H39(0.06) H40(0.051) H41(0.057)
 H42(0.058) H43(0.065) H44(0.06) H45(0.073) H46(0.045) H47(0.059) H48(0.046)
 H49(0.082) H50(0.053) H51(0.042) H52(0.04) H53(0.052) H55(0.042) H56(0.057)
 H59(0.049) H60(0.054) H61(0.051) H62(0.044) H63(0.064) H64(0.044) H65(0.06)
 H67A(0.04) H67B(0.04) H68(0.045) H69A(0.034) H69B(0.034) H70(0.05) H71(0.064)
 H74(0.048) H75(0.04) H79(0.049) H80(0.043) H91(0.05) H93(0.049) H95A(0.032)
 H95B(0.032) H96(0.039) H97(0.051) H99(0.039) H100(0.043) H101(0.049)
 H102(0.049) H105(0.035) H106(0.041) H109(0.041) H112(0.04) H118(0.037)
 H120(0.118) H1(0.046) H2A(0.039)
 Fixed X: H2(0.0681) H3(0.5075) H6(0.5996) H7(0.0799) H8(0.4685) H9(0.0547)
 H10(0.5787) H11(0.5352) H12(0.1828) H13(0.3114) H14(0.0863) H15(0.4798)
 H16(0.112) H17(0.1915) H19(0.121) H20(0.3179) H21(0.1637) H22(0.3493)
 H23(0.4055) H24(0.4667) H25(0.239) H26(0.2844) H27(0.3213) H28(0.2652)
 H30(0.2943) H31(0.0567) H32(0.5106) H33(0.4338) H34(0.4145) H36(0.1473)
 H38(0.3294) H39(0.262) H40(0.1687) H41(0.4187) H42(-0.0236) H43(0.342)
 H44(0.0986) H45(0.3159) H46(0.467) H47(0.3631) H48(0.4544) H49(0.4577)
 H50(0.2736) H51(0.395) H52(0.1048) H53(0.0942) H55(0.4257) H56(0.3456)
 H59(0.1756) H60(0.3898) H61(0.0138) H62(0.4704) H63(0.4181) H64(0.3439)
 H65(0.2219) H67A(0.215) H67B(0.2667) H68(0.4563) H69A(0.242) H69B(0.2563)
 H70(0.2915) H71(0.0916) H74(0.392) H75(0.3873) H79(0.3097) H80(0.45)
 H91(0.4057) H93(0.3645) H95A(0.4444) H95B(0.4202) H96(0.3425) H97(0.3636)
 H99(0.1548) H100(0.2541) H101(0.2659) H102(0.2277) H105(0.2602) H106(0.271)
 H109(0.3578) H112(0.3978) H118(0.2106) H120(0.0389) H1(0.4461) H2A(0.137)
 Fixed Y: H2(0.8424) H3(0.951) H6(0.5434) H7(1.086) H8(1.1671) H9(1.3271)
 H10(0.6155) H11(0.8603) H12(1.0207) H13(1.1376) H14(0.9141) H15(0.4614)
 H16(1.0652) H17(1.0254) H19(1.0709) H20(0.6234) H21(0.9042) H22(1.2141)
 H23(1.2196) H24(1.1757) H25(0.6956) H26(1.0936) H27(0.8463) H28(0.6286)
 H30(0.984) H31(0.8027) H32(0.8216) H33(0.7552) H34(1.0364) H36(0.8311)
 H38(1.1141) H39(0.6657) H40(0.9002) H41(0.7226) H42(1.3389) H43(0.6722)
 H44(0.7389) H45(1.0822) H46(1.0741) H47(0.7691) H48(1.003) H49(0.5346)
 H50(0.658) H51(0.9478) H52(1.0783) H53(1.248) H55(0.762) H56(1.1616)
 H59(0.7555) H60(0.8841) H61(1.2579) H62(0.6927) H63(1.2405) H64(1.06)
 H65(0.7927) H67A(0.8993) H67B(0.8853) H68(0.8726) H69A(0.927) H69B(0.8709)
 H70(1.1033) H71(0.8825) H74(0.833) H75(0.7024) H79(0.7621) H80(1.0671)
 H91(0.9851) H93(0.8343) H95A(0.9907) H95B(0.9278) H96(0.7706) H97(1.1146)
 H99(1.0094) H100(0.7545) H101(0.9387) H102(0.7549) H105(1.1101) H106(1.0147)
 H109(0.8854) H112(1.0373) H118(1.1784) H120(0.8828) H1(0.6347) H2A(1.2086)
 Fixed Z: H2(0.2603) H3(0.0982) H6(0.4555) H7(0.2465) H8(0.3388) H9(-0.0633)
 H10(0.3992) H11(0.1274) H12(0.3368) H13(0.3872) H14(0.1468) H15(0.4183)
 H16(0.3194) H17(0.2087) H19(0.1922) H20(0.084) H21(0.1686) H22(0.2635)
 H23(0.1608) H24(0.2077) H25(0.3466) H26(0.3187) H27(0.0133) H28(0.3003)
 H30(0.4478) H31(0.0562) H32(0.189) H33(0.116) H34(0.0263) H36(0.2836)
 H38(0.2534) H39(0.0307) H40(0.0537) H41(0.0431) H42(0.0283) H43(0.1504)
 H44(0.1072) H45(0.4512) H46(0.2213) H47(-0.0078) H48(0.1286) H49(0.3654)
 H50(0.2302) H51(0.0571) H52(0.0845) H53(-0.0248) H55(0.2201) H56(0.1266)
 H59(0.1323) H60(0.4417) H61(0.0656) H62(0.2643) H63(0.3065) H64(0.1421)
 H65(0.3238) H67A(0.3114) H67B(0.3136) H68(0.2188) H69A(0.074) H69B(0.0488)
 H70(0.028) H71(0.0295) H74(0.138) H75(0.3521) H79(0.1648) H80(0.3277)
 H91(0.4415) H93(0.3753) H95A(0.2672) H95B(0.2645) H96(0.3076) H97(0.0129)
 H99(0.1227) H100(0.206) H101(0.3799) H102(0.0447) H105(0.1034) H106(0.0582)
 H109(0.3087) H112(0.3751) H118(0.065) H120(0.1922) H1(0.3621) H2A(0.035)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.299513(11) 0.984813(16) 0.237302(10) 0.02517(9) Uani 1 1 d . . .
Cu2 Cu 0.264213(11) 0.881801(15) 0.188185(10) 0.02595(9) Uani 1 1 d . . .
Cu3 Cu 0.332862(10) 0.932716(15) 0.170944(10) 0.02312(9) Uani 1 1 d . . .
P1 P 0.250523(19) 0.98231(3) 0.286414(19) 0.02791(13) Uani 1 1 d . . .
P2 P 0.400821(18) 0.97673(3) 0.195371(18) 0.02376(12) Uani 1 1 d . . .
P3 P 0.320573(19) 0.90958(3) 0.097075(18) 0.02456(13) Uani 1 1 d . . .
P4 P 0.22535(2) 0.86091(3) 0.242578(19) 0.02768(13) Uani 1 1 d . . .
P5 P 0.24110(2) 0.84081(3) 0.117967(18) 0.02653(13) Uani 1 1 d . . .
P6 P 0.369865(19) 1.00244(3) 0.280006(18) 0.02506(13) Uani 1 1 d . . .
C1 C 0.54041(16) 0.4957(2) 0.44140(14) 0.0839(12) Uani 1 1 d U . .
C2 C 0.08764(13) 0.8546(2) 0.2418(2) 0.0880(16) Uani 1 1 d D . .
H2 H 0.0681 0.8424 0.2603 0.106 Uiso 1 1 calc R . .
C3 C 0.49720(10) 0.93516(17) 0.12252(10) 0.0505(8) Uani 1 1 d . . .
H3 H 0.5075 0.9510 0.0982 0.061 Uiso 1 1 calc R . .
C4 C -0.01412(12) 1.39189(16) -0.04537(14) 0.0631(10) Uani 1 1 d . . .
C5 C 0.5543(2) 0.4511(4) 0.4789(2) 0.127(3) Uani 1 1 d . . .
C6 C 0.57129(15) 0.5417(2) 0.43671(14) 0.0824(12) Uani 1 1 d U . .
H6 H 0.5996 0.5434 0.4555 0.099 Uiso 1 1 calc R . .
C7 C 0.10900(10) 1.06992(16) 0.25362(12) 0.0557(8) Uani 1 1 d . . .
H7 H 0.0799 1.0860 0.2465 0.067 Uiso 1 1 calc R . .
C8 C 0.44064(11) 1.15625(14) 0.32154(10) 0.0472(7) Uani 1 1 d . . .
H8 H 0.4685 1.1671 0.3388 0.057 Uiso 1 1 calc R . .
C9 C 0.04681(10) 1.31346(15) -0.03717(10) 0.0496(7) Uani 1 1 d . . .
H9 H 0.0547 1.3271 -0.0633 0.059 Uiso 1 1 calc R . .
C10 C 0.55883(13) 0.5849(2) 0.40340(13) 0.0686(10) Uani 1 1 d . . .
H10 H 0.5787 0.6155 0.3992 0.082 Uiso 1 1 calc R . .
C11 C 0.51398(9) 0.88113(17) 0.14001(10) 0.0529(9) Uani 1 1 d . . .
H11 H 0.5352 0.8603 0.1274 0.063 Uiso 1 1 calc R . .
C12 C 0.17021(11) 1.02978(19) 0.30739(11) 0.0598(9) Uani 1 1 d . . .
H12 H 0.1828 1.0207 0.3368 0.072 Uiso 1 1 calc R . .
C13 C 0.30235(11) 1.09761(16) 0.38560(11) 0.0554(8) Uani 1 1 d . . .
H13 H 0.3114 1.1376 0.3872 0.066 Uiso 1 1 calc R . .
C14 C 0.09837(15) 0.8974(2) 0.17433(17) 0.0879(16) Uani 1 1 d D . .
H14 H 0.0863 0.9141 0.1468 0.106 Uiso 1 1 calc R . .
C15 C 0.49955(15) 0.4926(2) 0.41508(15) 0.0838(14) Uani 1 1 d . . .
H15 H 0.4798 0.4614 0.4183 0.101 Uiso 1 1 calc R . .
C16 C 0.12781(12) 1.0564(2) 0.29700(13) 0.0692(11) Uani 1 1 d . . .
H16 H 0.1120 1.0652 0.3194 0.083 Uiso 1 1 calc R . .
C17 C 0.17550(9) 1.03268(13) 0.23124(9) 0.0379(6) Uani 1 1 d . . .
H17 H 0.1915 1.0254 0.2087 0.046 Uiso 1 1 calc R . .
C18 C 0.50121(10) 0.62828(17) 0.34189(11) 0.0554(9) Uani 1 1 d . . .
C19 C 0.13305(10) 1.05969(15) 0.22127(11) 0.0505(8) Uani 1 1 d . . .
H19 H 0.1210 1.0709 0.1922 0.061 Uiso 1 1 calc R . .
C20 C 0.30484(11) 0.65984(14) 0.08947(12) 0.0530(8) Uani 1 1 d . . .
H20 H 0.3179 0.6234 0.0840 0.064 Uiso 1 1 calc R . .
C21 C 0.14474(11) 0.89160(16) 0.18745(11) 0.0564(9) Uani 1 1 d D . .
H21 H 0.1637 0.9042 0.1686 0.068 Uiso 1 1 calc R . .
C22 C 0.36926(11) 1.18453(14) 0.27672(11) 0.0519(8) Uani 1 1 d . . .
H22 H 0.3493 1.2141 0.2635 0.062 Uiso 1 1 calc R . .
C23 C 0.40555(11) 1.17859(14) 0.16619(11) 0.0496(7) Uani 1 1 d . . .
H23 H 0.4055 1.2196 0.1608 0.060 Uiso 1 1 calc R . .
C24 C 0.44216(10) 1.15232(14) 0.19446(11) 0.0483(7) Uani 1 1 d . . .
H24 H 0.4667 1.1757 0.2077 0.058 Uiso 1 1 calc R . .
C25 C 0.24242(13) 0.70772(17) 0.31840(13) 0.0637(10) Uani 1 1 d . . .
H25 H 0.2390 0.6956 0.3466 0.076 Uiso 1 1 calc R . .
C26 C 0.28605(9) 1.07125(14) 0.34455(9) 0.0413(6) Uani 1 1 d . . .
H26 H 0.2844 1.0936 0.3187 0.050 Uiso 1 1 calc R . .
C27 C 0.34388(10) 0.82812(13) 0.03422(9) 0.0401(6) Uani 1 1 d . . .
H27 H 0.3213 0.8463 0.0133 0.048 Uiso 1 1 calc R . .
C28 C 0.25797(11) 0.66756(15) 0.29069(12) 0.0570(9) Uani 1 1 d . . .
H28 H 0.2652 0.6286 0.3003 0.068 Uiso 1 1 calc R . .
C30 C 0.29195(11) 1.00598(18) 0.42175(9) 0.0541(9) Uani 1 1 d . . .
H30 H 0.2943 0.9840 0.4478 0.065 Uiso 1 1 calc R . .
C31 C 0.08764(10) 0.80923(17) 0.06599(10) 0.0528(8) Uani 1 1 d . . .
H31 H 0.0567 0.8027 0.0562 0.063 Uiso 1 1 calc R . .
C32 C 0.49894(10) 0.85777(15) 0.17660(10) 0.0490(8) Uani 1 1 d . . .
H32 H 0.5106 0.8216 0.1890 0.059 Uiso 1 1 calc R . .
C33 C 0.41100(10) 0.77349(15) 0.09541(11) 0.0521(8) Uani 1 1 d . . .
H33 H 0.4338 0.7552 0.1160 0.063 Uiso 1 1 calc R . .
C34 C 0.38571(10) 1.03226(14) 0.03313(9) 0.0426(7) Uani 1 1 d . . .
H34 H 0.4145 1.0364 0.0263 0.051 Uiso 1 1 calc R . .
C35 C 0.51552(11) 0.58060(17) 0.37665(12) 0.0577(9) Uani 1 1 d . . .
C36 C 0.13525(10) 0.84802(16) 0.25608(14) 0.0591(9) Uani 1 1 d D . .
H36 H 0.1473 0.8311 0.2836 0.071 Uiso 1 1 calc R . .
C38 C 0.35734(9) 1.12464(13) 0.27062(9) 0.0384(6) Uani 1 1 d . . .
H38 H 0.3294 1.1141 0.2534 0.046 Uiso 1 1 calc R . .
C39 C 0.27124(11) 0.68487(14) 0.05790(11) 0.0500(8) Uani 1 1 d . . .
H39 H 0.2620 0.6657 0.0307 0.060 Uiso 1 1 calc R . .
C40 C 0.15501(9) 0.86744(14) 0.06456(9) 0.0427(6) Uani 1 1 d . . .
H40 H 0.1687 0.9002 0.0537 0.051 Uiso 1 1 calc R . .
C41 C 0.40220(10) 0.75412(14) 0.05188(11) 0.0477(7) Uani 1 1 d . . .
H41 H 0.4187 0.7226 0.0431 0.057 Uiso 1 1 calc R . .
C42 C -0.00025(10) 1.32015(14) 0.01747(11) 0.0483(7) Uani 1 1 d . . .
H42 H -0.0236 1.3389 0.0283 0.058 Uiso 1 1 calc R . .
C43 C 0.31904(11) 0.68893(15) 0.12909(12) 0.0541(8) Uani 1 1 d . . .
H43 H 0.3420 0.6722 0.1504 0.065 Uiso 1 1 calc R . .
C44 C 0.11270(10) 0.77139(16) 0.09642(10) 0.0499(8) Uani 1 1 d . . .
H44 H 0.0986 0.7389 0.1072 0.060 Uiso 1 1 calc R . .
C45 C 0.30506(12) 1.06446(19) 0.42379(11) 0.0608(10) Uani 1 1 d . . .
H45 H 0.3159 1.0822 0.4512 0.073 Uiso 1 1 calc R . .
C46 C 0.44213(9) 1.09162(13) 0.20287(9) 0.0373(6) Uani 1 1 d . . .
H46 H 0.4670 1.0741 0.2213 0.045 Uiso 1 1 calc R . .
C47 C 0.36886(11) 0.78181(15) 0.02166(10) 0.0488(7) Uani 1 1 d . . .
H47 H 0.3631 0.7691 -0.0078 0.059 Uiso 1 1 calc R . .
C48 C 0.46525(9) 0.96626(14) 0.14059(9) 0.0387(6) Uani 1 1 d . . .
H48 H 0.4544 1.0030 0.1286 0.046 Uiso 1 1 calc R . .
C49 C 0.48667(13) 0.53597(18) 0.38300(14) 0.0679(10) Uani 1 1 d . . .
H49 H 0.4577 0.5346 0.3654 0.082 Uiso 1 1 calc R . .
C50 C 0.26283(9) 0.68495(13) 0.24883(11) 0.0442(7) Uani 1 1 d . . .
H50 H 0.2736 0.6580 0.2302 0.053 Uiso 1 1 calc R . .
C51 C 0.37406(9) 0.97893(13) 0.05167(8) 0.0353(6) Uani 1 1 d . . .
H51 H 0.3950 0.9478 0.0571 0.042 Uiso 1 1 calc R . .
C52 C 0.13592(9) 1.08523(12) 0.08893(8) 0.0334(5) Uani 1 1 d . . .
H52 H 0.1048 1.0783 0.0845 0.040 Uiso 1 1 calc R . .
C53 C 0.07021(10) 1.26576(14) -0.01436(9) 0.0432(7) Uani 1 1 d . . .
H53 H 0.0942 1.2480 -0.0248 0.052 Uiso 1 1 calc R . .
C54 C 0.01195(10) 1.34062(13) -0.02137(10) 0.0459(7) Uani 1 1 d . . .
C55 C 0.41830(9) 0.75080(12) 0.24708(8) 0.0351(6) Uani 1 1 d . . .
H55 H 0.4257 0.7620 0.2201 0.042 Uiso 1 1 calc R . .
C56 C 0.36960(10) 1.14414(13) 0.14624(11) 0.0477(7) Uani 1 1 d . . .
H56 H 0.3456 1.1616 0.1266 0.057 Uiso 1 1 calc R . .
C57 C 0.26512(9) 0.76840(12) 0.10650(8) 0.0326(5) Uani 1 1 d . . .
C58 C 0.16338(9) 0.86723(13) 0.22827(10) 0.0393(6) Uani 1 1 d D . .
C59 C 0.15897(9) 0.78112(13) 0.11136(9) 0.0405(6) Uani 1 1 d . . .
H59 H 0.1756 0.7555 0.1323 0.049 Uiso 1 1 calc R . .
C60 C 0.38641(10) 0.90476(15) 0.41488(9) 0.0452(7) Uani 1 1 d . . .
H60 H 0.3898 0.8841 0.4417 0.054 Uiso 1 1 calc R . .
C61 C 0.02233(9) 1.27203(13) 0.03989(10) 0.0428(6) Uani 1 1 d . . .
H61 H 0.0138 1.2579 0.0656 0.051 Uiso 1 1 calc R . .
C62 C 0.44525(9) 0.70921(13) 0.27345(9) 0.0370(6) Uani 1 1 d . . .
H62 H 0.4704 0.6927 0.2643 0.044 Uiso 1 1 calc R . .
C63 C 0.41044(12) 1.20027(14) 0.30221(11) 0.0531(8) Uani 1 1 d . . .
H63 H 0.4181 1.2405 0.3065 0.064 Uiso 1 1 calc R . .
C64 C 0.36876(9) 1.08302(12) 0.15527(9) 0.0367(6) Uani 1 1 d . . .
H64 H 0.3439 1.0600 0.1421 0.044 Uiso 1 1 calc R . .
C65 C 0.23194(11) 0.76577(15) 0.30465(10) 0.0500(7) Uani 1 1 d . . .
H65 H 0.2219 0.7927 0.3238 0.060 Uiso 1 1 calc R . .
C66 C 0.33106(8) 0.97201(11) 0.06216(7) 0.0278(5) Uani 1 1 d . . .
C67 C 0.23986(8) 0.90285(12) 0.29537(8) 0.0330(5) Uani 1 1 d . . .
H67A H 0.2150 0.8993 0.3114 0.040 Uiso 1 1 calc R . .
H67B H 0.2667 0.8853 0.3136 0.040 Uiso 1 1 calc R . .
C68 C 0.46649(9) 0.88856(13) 0.19454(9) 0.0377(6) Uani 1 1 d . . .
H68 H 0.4563 0.8726 0.2188 0.045 Uiso 1 1 calc R . .
C69 C 0.26018(8) 0.89067(11) 0.07745(7) 0.0282(5) Uani 1 1 d . . .
H69A H 0.2420 0.9270 0.0740 0.034 Uiso 1 1 calc R . .
H69B H 0.2563 0.8709 0.0488 0.034 Uiso 1 1 calc R . .
C70 C 0.31238(11) 1.07214(13) 0.03402(9) 0.0413(6) Uani 1 1 d . . .
H70 H 0.2915 1.1033 0.0280 0.050 Uiso 1 1 calc R . .
C71 C 0.10860(10) 0.85681(17) 0.05016(11) 0.0535(8) Uani 1 1 d . . .
H71 H 0.0916 0.8825 0.0295 0.064 Uiso 1 1 calc R . .
C72 C 0.43439(8) 0.69239(11) 0.31375(8) 0.0323(5) Uani 1 1 d . . .
C73 C 0.21327(8) 1.05262(11) 0.11932(7) 0.0274(5) Uani 1 1 d . . .
C74 C 0.38593(9) 0.82032(13) 0.10856(9) 0.0402(6) Uani 1 1 d . . .
H74 H 0.3920 0.8330 0.1380 0.048 Uiso 1 1 calc R . .
C75 C 0.39543(8) 0.71509(12) 0.32586(8) 0.0331(5) Uani 1 1 d . . .
H75 H 0.3873 0.7024 0.3521 0.040 Uiso 1 1 calc R . .
C76 C 0.18056(8) 0.82910(12) 0.09504(8) 0.0322(5) Uani 1 1 d . . .
C78 C 0.27222(8) 1.01177(13) 0.34200(8) 0.0328(6) Uani 1 1 d . . .
C79 C 0.29962(9) 0.74285(13) 0.13779(10) 0.0408(6) Uani 1 1 d . . .
H79 H 0.3097 0.7621 0.1648 0.049 Uiso 1 1 calc R . .
C80 C 0.42945(9) 1.09652(13) 0.31526(8) 0.0358(6) Uani 1 1 d . . .
H80 H 0.4500 1.0671 0.3277 0.043 Uiso 1 1 calc R . .
C81 C 0.19404(8) 1.01656(12) 0.27407(9) 0.0341(6) Uani 1 1 d . . .
C90 C 0.40494(8) 1.05631(11) 0.18386(8) 0.0293(5) Uani 1 1 d . . .
C91 C 0.39607(9) 0.96512(15) 0.41473(8) 0.0419(7) Uani 1 1 d . . .
H91 H 0.4057 0.9851 0.4415 0.050 Uiso 1 1 calc R . .
C92 C 0.07967(8) 1.19147(12) 0.04986(8) 0.0314(5) Uani 1 1 d . . .
C93 C 0.37163(10) 0.87484(14) 0.37520(9) 0.0412(6) Uani 1 1 d . . .
H93 H 0.3645 0.8343 0.3753 0.049 Uiso 1 1 calc R . .
C94 C 0.38044(8) 0.77630(11) 0.25991(8) 0.0285(5) Uani 1 1 d . . .
C95 C 0.41612(8) 0.96972(11) 0.25616(7) 0.0269(5) Uani 1 1 d . . .
H95A H 0.4444 0.9907 0.2672 0.032 Uiso 1 1 calc R . .
H95B H 0.4202 0.9278 0.2645 0.032 Uiso 1 1 calc R . .
C96 C 0.36869(8) 0.75615(12) 0.29929(8) 0.0325(5) Uani 1 1 d . . .
H96 H 0.3425 0.7706 0.3076 0.039 Uiso 1 1 calc R . .
C97 C 0.35534(11) 1.07890(13) 0.02471(9) 0.0422(7) Uani 1 1 d . . .
H97 H 0.3636 1.1146 0.0129 0.051 Uiso 1 1 calc R . .
C98 C 0.05769(8) 1.24469(12) 0.02416(8) 0.0336(5) Uani 1 1 d . . .
C99 C 0.16617(8) 1.04399(12) 0.11188(8) 0.0324(5) Uani 1 1 d . . .
H99 H 0.1548 1.0094 0.1227 0.039 Uiso 1 1 calc R . .
C100 C 0.25148(8) 0.74306(12) 0.23455(9) 0.0362(6) Uani 1 1 d . . .
H100 H 0.2541 0.7545 0.2060 0.043 Uiso 1 1 calc R . .
C101 C 0.27513(9) 0.97862(15) 0.38107(8) 0.0407(6) Uani 1 1 d . . .
H101 H 0.2659 0.9387 0.3799 0.049 Uiso 1 1 calc R . .
C102 C 0.25082(10) 0.73871(13) 0.06611(9) 0.0408(6) Uani 1 1 d . . .
H102 H 0.2277 0.7549 0.0447 0.049 Uiso 1 1 calc R . .
C103 C 0.15242(8) 1.13737(11) 0.07244(8) 0.0295(5) Uani 1 1 d . . .
C104 C 0.24451(8) 1.01291(11) 0.14674(7) 0.0263(5) Uani 1 1 d . . .
C105 C 0.22909(8) 1.10391(11) 0.10034(8) 0.0289(5) Uani 1 1 d . . .
H105 H 0.2602 1.1101 0.1034 0.035 Uiso 1 1 calc R . .
C106 C 0.30014(9) 1.01888(12) 0.05242(8) 0.0341(6) Uani 1 1 d . . .
H106 H 0.2710 1.0147 0.0582 0.041 Uiso 1 1 calc R . .
C107 C 0.23633(8) 0.78435(12) 0.26233(9) 0.0332(5) Uani 1 1 d . . .
C108 C 0.37782(8) 0.96648(12) 0.33466(7) 0.0284(5) Uani 1 1 d . . .
C109 C 0.36755(9) 0.90568(12) 0.33532(8) 0.0338(6) Uani 1 1 d . . .
H109 H 0.3578 0.8854 0.3087 0.041 Uiso 1 1 calc R . .
C110 C 0.44913(8) 0.94266(12) 0.17684(8) 0.0290(5) Uani 1 1 d . . .
C112 C 0.39159(8) 0.99645(13) 0.37488(8) 0.0333(5) Uani 1 1 d . . .
H112 H 0.3978 1.0373 0.3751 0.040 Uiso 1 1 calc R . .
C113 C 0.35434(8) 0.82216(11) 0.23380(8) 0.0296(5) Uani 1 1 d . . .
C114 C 0.35216(8) 0.84809(11) 0.07824(8) 0.0288(5) Uani 1 1 d . . .
C116 C 0.38724(8) 1.08019(12) 0.29022(8) 0.0301(5) Uani 1 1 d . . .
C117 C 0.27135(8) 0.98244(11) 0.17204(7) 0.0262(5) Uani 1 1 d . . .
C118 C 0.19934(8) 1.14500(11) 0.07740(8) 0.0311(5) Uani 1 1 d . . .
H118 H 0.2106 1.1784 0.0650 0.037 Uiso 1 1 calc R . .
C119 C 0.33217(8) 0.86138(11) 0.21247(8) 0.0283(5) Uani 1 1 d . . .
C120 C 0.07020(14) 0.8789(2) 0.2013(2) 0.098(2) Uani 1 1 d D . .
H120 H 0.0389 0.8828 0.1922 0.118 Uiso 1 1 calc R . .
O1 O 0.52600(8) 0.64509(16) 0.31742(10) 0.0931(11) Uani 1 1 d . . .
O2 O 0.05702(6) 1.15902(8) 0.06976(6) 0.0371(4) Uani 1 1 d . . .
N1 N 0.45945(7) 0.64938(11) 0.34204(7) 0.0383(5) Uani 1 1 d . . .
H1 H 0.4461 0.6347 0.3621 0.046 Uiso 1 1 calc R . .
N2 N 0.12432(7) 1.18337(9) 0.05002(7) 0.0322(5) Uani 1 1 d . . .
H2A H 0.1370 1.2086 0.0350 0.039 Uiso 1 1 calc R . .
B1 B 0.30267(16) 0.2850(2) 0.07903(16) 0.0704(12) Uani 1 1 d . . .
F1 F 0.29018(9) 0.22681(12) 0.07367(14) 0.1297(14) Uani 1 1 d . . .
F2 F 0.32968(10) 0.2933(2) 0.11936(9) 0.1319(13) Uani 1 1 d . . .
F3 F 0.32761(11) 0.30194(13) 0.04772(9) 0.1014(9) Uani 1 1 d . . .
F4 F 0.26433(9) 0.32008(12) 0.07567(11) 0.1014(8) Uani 1 1 d . . .
F5 F 0.5634(2) 0.4788(3) 0.51793(13) 0.219(3) Uani 1 1 d . . .
F6 F 0.58937(13) 0.42104(19) 0.47655(12) 0.1573(18) Uani 1 1 d . . .
F7 F 0.52012(18) 0.4117(3) 0.48095(19) 0.213(3) Uani 1 1 d . . .
F8 F -0.05702(7) 1.37892(11) -0.06048(10) 0.0939(9) Uani 1 1 d . . .
F9 F 0.00213(8) 1.40930(11) -0.08149(9) 0.0883(8) Uani 1 1 d . . .
F10 F -0.01164(11) 1.44050(11) -0.02061(10) 0.1086(10) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.8375(5) . ?
Cu1 Cu3 2.6987(5) . ?
Cu1 P1 2.2991(6) . ?
Cu1 P6 2.2901(6) . ?
Cu1 C117 2.018(2) . ?
Cu2 Cu3 2.4944(4) . ?
Cu2 P4 2.2609(7) . ?
Cu2 P5 2.3193(6) . ?
Cu2 C117 2.317(2) . ?
Cu2 C119 2.079(2) . ?
Cu3 P2 2.2540(6) . ?
Cu3 P3 2.2838(6) . ?
Cu3 C117 2.157(2) . ?
Cu3 C119 2.041(2) . ?
P1 C67 1.831(3) . ?
P1 C78 1.826(3) . ?
P1 C81 1.828(3) . ?
P2 C90 1.819(3) . ?
P2 C95 1.839(2) . ?
P2 C110 1.821(2) . ?
P3 C66 1.821(2) . ?
P3 C69 1.842(2) . ?
P3 C114 1.823(3) . ?
P4 C58 1.829(3) . ?
P4 C67 1.848(3) . ?
P4 C107 1.821(3) . ?
P5 C57 1.830(3) . ?
P5 C69 1.840(2) . ?
P5 C76 1.833(2) . ?
P6 C95 1.839(2) . ?
P6 C108 1.832(2) . ?
P6 C116 1.820(3) . ?
C1 C5 1.517(6) . ?
C1 C6 1.407(7) . ?
C1 C15 1.331(7) . ?
C2 C36 1.416(5) . ?
C2 C120 1.364(7) . ?
C3 C11 1.374(5) . ?
C3 C48 1.382(4) . ?
C4 C54 1.496(4) . ?
C4 F8 1.312(4) . ?
C4 F9 1.351(5) . ?
C4 F10 1.318(5) . ?
C5 F5 1.328(9) . ?
C5 F6 1.261(6) . ?
C5 F7 1.360(9) . ?
C6 C10 1.402(6) . ?
C7 C16 1.374(5) . ?
C7 C19 1.354(5) . ?
C8 C63 1.388(5) . ?
C8 C80 1.378(4) . ?
C9 C53 1.387(4) . ?
C9 C54 1.375(5) . ?
C10 C35 1.398(5) . ?
C11 C32 1.390(5) . ?
C12 C16 1.383(5) . ?
C12 C81 1.387(4) . ?
C13 C26 1.390(4) . ?
C13 C45 1.375(5) . ?
C14 C21 1.376(5) . ?
C14 C120 1.357(8) . ?
C15 C49 1.381(5) . ?
C17 C19 1.387(4) . ?
C17 C81 1.372(4) . ?
C18 C35 1.509(4) . ?
C18 O1 1.213(4) . ?
C18 N1 1.338(4) . ?
C20 C39 1.373(5) . ?
C20 C43 1.371(5) . ?
C21 C58 1.380(4) . ?
C22 C38 1.386(4) . ?
C22 C63 1.372(5) . ?
C23 C24 1.389(5) . ?
C23 C56 1.367(4) . ?
C24 C46 1.378(4) . ?
C25 C28 1.377(5) . ?
C25 C65 1.379(5) . ?
C26 C78 1.388(4) . ?
C27 C47 1.374(4) . ?
C27 C114 1.398(4) . ?
C28 C50 1.376(5) . ?
C30 C45 1.360(5) . ?
C30 C101 1.393(4) . ?
C31 C44 1.370(5) . ?
C31 C71 1.369(5) . ?
C32 C68 1.388(4) . ?
C33 C41 1.380(4) . ?
C33 C74 1.391(4) . ?
C34 C51 1.392(4) . ?
C34 C97 1.373(4) . ?
C35 C49 1.357(5) . ?
C36 C58 1.379(4) . ?
C38 C116 1.392(4) . ?
C39 C102 1.393(4) . ?
C40 C71 1.395(4) . ?
C40 C76 1.384(4) . ?
C41 C47 1.371(5) . ?
C42 C54 1.390(5) . ?
C42 C61 1.379(4) . ?
C43 C79 1.384(4) . ?
C44 C59 1.390(4) . ?
C46 C90 1.396(4) . ?
C48 C110 1.398(4) . ?
C50 C100 1.389(4) . ?
C51 C66 1.396(3) . ?
C52 C99 1.384(4) . ?
C52 C103 1.396(4) . ?
C53 C98 1.389(4) . ?
C55 C62 1.383(4) . ?
C55 C94 1.392(4) . ?
C56 C64 1.392(4) . ?
C57 C79 1.389(4) . ?
C57 C102 1.397(4) . ?
C59 C76 1.393(4) . ?
C60 C91 1.377(5) . ?
C60 C93 1.384(4) . ?
C61 C98 1.388(4) . ?
C62 C72 1.390(4) . ?
C64 C90 1.390(4) . ?
C65 C107 1.393(4) . ?
C66 C106 1.390(4) . ?
C68 C110 1.383(4) . ?
C70 C97 1.380(4) . ?
C70 C106 1.394(4) . ?
C72 C75 1.387(4) . ?
C72 N1 1.409(3) . ?
C73 C99 1.399(3) . ?
C73 C104 1.436(3) . ?
C73 C105 1.407(3) . ?
C74 C114 1.381(4) . ?
C75 C96 1.376(4) . ?
C78 C101 1.397(4) . ?
C80 C116 1.395(4) . ?
C91 C112 1.392(4) . ?
C92 C98 1.505(3) . ?
C92 O2 1.232(3) . ?
C92 N2 1.349(3) . ?
C93 C109 1.388(4) . ?
C94 C96 1.397(3) . ?
C94 C113 1.434(3) . ?
C100 C107 1.389(4) . ?
C103 C118 1.395(3) . ?
C103 N2 1.418(3) . ?
C104 C117 1.212(3) . ?
C105 C118 1.374(3) . ?
C108 C109 1.391(4) . ?
C108 C112 1.394(3) . ?
C113 C119 1.211(3) . ?
B1 F1 1.353(6) . ?
B1 F2 1.354(5) . ?
B1 F3 1.379(5) . ?
B1 F4 1.377(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
Cu3 Cu1 Cu2 53.490(11) . . ?
P1 Cu1 Cu2 96.25(2) . . ?
P1 Cu1 Cu3 149.41(2) . . ?
P6 Cu1 Cu2 130.54(2) . . ?
P6 Cu1 Cu3 94.086(19) . . ?
P6 Cu1 P1 105.24(2) . . ?
C117 Cu1 Cu2 53.87(7) . . ?
C117 Cu1 Cu3 52.02(7) . . ?
C117 Cu1 P1 116.91(7) . . ?
C117 Cu1 P6 137.23(7) . . ?
Cu3 Cu2 Cu1 60.407(12) . . ?
P4 Cu2 Cu1 88.11(2) . . ?
P4 Cu2 Cu3 144.51(2) . . ?
P4 Cu2 P5 120.05(3) . . ?
P4 Cu2 C117 116.07(6) . . ?
P5 Cu2 Cu1 145.70(2) . . ?
P5 Cu2 Cu3 95.308(19) . . ?
C117 Cu2 Cu1 44.68(6) . . ?
C117 Cu2 Cu3 53.11(6) . . ?
C117 Cu2 P5 101.92(6) . . ?
C119 Cu2 Cu1 75.44(7) . . ?
C119 Cu2 Cu3 52.05(7) . . ?
C119 Cu2 P4 107.40(7) . . ?
C119 Cu2 P5 110.01(7) . . ?
C119 Cu2 C117 99.46(9) . . ?
Cu2 Cu3 Cu1 66.103(13) . . ?
P2 Cu3 Cu1 90.247(19) . . ?
P2 Cu3 Cu2 148.95(2) . . ?
P2 Cu3 P3 112.95(2) . . ?
P3 Cu3 Cu1 146.51(2) . . ?
P3 Cu3 Cu2 97.27(2) . . ?
C117 Cu3 Cu1 47.50(6) . . ?
C117 Cu3 Cu2 59.24(6) . . ?
C117 Cu3 P2 119.38(7) . . ?
C117 Cu3 P3 99.07(6) . . ?
C119 Cu3 Cu1 79.31(7) . . ?
C119 Cu3 Cu2 53.43(7) . . ?
C119 Cu3 P2 104.46(7) . . ?
C119 Cu3 P3 115.11(7) . . ?
C119 Cu3 C117 106.20(9) . . ?
C67 P1 Cu1 105.90(8) . . ?
C78 P1 Cu1 116.53(8) . . ?
C78 P1 C67 104.42(12) . . ?
C78 P1 C81 101.01(11) . . ?
C81 P1 Cu1 122.48(9) . . ?
C81 P1 C67 104.71(12) . . ?
C90 P2 Cu3 116.84(8) . . ?
C90 P2 C95 105.49(11) . . ?
C90 P2 C110 104.99(11) . . ?
C95 P2 Cu3 109.38(8) . . ?
C110 P2 Cu3 115.85(8) . . ?
C110 P2 C95 102.95(10) . . ?
C66 P3 Cu3 113.46(8) . . ?
C66 P3 C69 104.68(11) . . ?
C66 P3 C114 103.26(11) . . ?
C69 P3 Cu3 109.60(8) . . ?
C114 P3 Cu3 119.40(8) . . ?
C114 P3 C69 105.17(11) . . ?
C58 P4 Cu2 116.82(10) . . ?
C58 P4 C67 103.10(12) . . ?
C67 P4 Cu2 118.39(8) . . ?
C107 P4 Cu2 110.70(8) . . ?
C107 P4 C58 105.17(12) . . ?
C107 P4 C67 100.74(12) . . ?
C57 P5 Cu2 117.95(8) . . ?
C57 P5 C69 102.61(11) . . ?
C57 P5 C76 101.37(12) . . ?
C69 P5 Cu2 108.28(8) . . ?
C76 P5 Cu2 120.53(8) . . ?
C76 P5 C69 103.94(11) . . ?
C95 P6 Cu1 112.66(8) . . ?
C108 P6 Cu1 112.99(8) . . ?
C108 P6 C95 102.48(11) . . ?
C116 P6 Cu1 117.58(8) . . ?
C116 P6 C95 103.54(11) . . ?
C116 P6 C108 106.10(11) . . ?
C6 C1 C5 117.8(5) . . ?
C15 C1 C5 120.6(6) . . ?
C15 C1 C6 121.5(4) . . ?
C120 C2 C36 120.5(4) . . ?
C11 C3 C48 120.8(3) . . ?
F8 C4 C54 112.8(3) . . ?
F8 C4 F9 104.9(3) . . ?
F8 C4 F10 109.1(3) . . ?
F9 C4 C54 112.8(3) . . ?
F10 C4 C54 112.3(3) . . ?
F10 C4 F9 104.3(3) . . ?
F5 C5 C1 110.9(6) . . ?
F5 C5 F7 106.6(6) . . ?
F6 C5 C1 114.5(5) . . ?
F6 C5 F5 105.7(6) . . ?
F6 C5 F7 107.6(7) . . ?
F7 C5 C1 111.2(5) . . ?
C10 C6 C1 119.2(4) . . ?
C19 C7 C16 119.8(3) . . ?
C80 C8 C63 120.2(3) . . ?
C54 C9 C53 120.3(3) . . ?
C35 C10 C6 117.8(4) . . ?
C3 C11 C32 119.5(3) . . ?
C16 C12 C81 120.2(3) . . ?
C45 C13 C26 119.8(3) . . ?
C120 C14 C21 120.4(5) . . ?
C1 C15 C49 119.5(5) . . ?
C7 C16 C12 120.2(3) . . ?
C81 C17 C19 120.6(3) . . ?
O1 C18 C35 122.1(3) . . ?
O1 C18 N1 125.4(3) . . ?
N1 C18 C35 112.5(3) . . ?
C7 C19 C17 120.5(3) . . ?
C43 C20 C39 119.5(3) . . ?
C14 C21 C58 120.7(4) . . ?
C63 C22 C38 120.2(3) . . ?
C56 C23 C24 120.0(3) . . ?
C46 C24 C23 120.1(3) . . ?
C28 C25 C65 120.4(3) . . ?
C78 C26 C13 120.3(3) . . ?
C47 C27 C114 120.4(3) . . ?
C50 C28 C25 120.2(3) . . ?
C45 C30 C101 120.8(3) . . ?
C71 C31 C44 119.4(3) . . ?
C68 C32 C11 119.8(3) . . ?
C41 C33 C74 120.2(3) . . ?
C97 C34 C51 121.0(3) . . ?
C10 C35 C18 118.1(3) . . ?
C49 C35 C10 120.7(3) . . ?
C49 C35 C18 121.1(3) . . ?
C58 C36 C2 118.5(4) . . ?
C22 C38 C116 120.0(3) . . ?
C20 C39 C102 120.7(3) . . ?
C76 C40 C71 119.7(3) . . ?
C47 C41 C33 119.4(3) . . ?
C61 C42 C54 119.9(3) . . ?
C20 C43 C79 120.8(3) . . ?
C31 C44 C59 120.6(3) . . ?
C30 C45 C13 120.5(3) . . ?
C24 C46 C90 120.3(3) . . ?
C41 C47 C27 120.9(3) . . ?
C3 C48 C110 120.2(3) . . ?
C35 C49 C15 121.2(4) . . ?
C28 C50 C100 119.6(3) . . ?
C34 C51 C66 120.3(3) . . ?
C99 C52 C103 119.7(2) . . ?
C9 C53 C98 119.7(3) . . ?
C9 C54 C4 121.6(3) . . ?
C9 C54 C42 120.1(3) . . ?
C42 C54 C4 118.3(3) . . ?
C62 C55 C94 121.6(2) . . ?
C23 C56 C64 120.3(3) . . ?
C79 C57 P5 119.80(19) . . ?
C79 C57 C102 118.5(3) . . ?
C102 C57 P5 121.6(2) . . ?
C21 C58 P4 117.5(2) . . ?
C36 C58 P4 122.8(2) . . ?
C36 C58 C21 119.7(3) . . ?
C44 C59 C76 120.3(3) . . ?
C91 C60 C93 120.0(3) . . ?
C42 C61 C98 120.1(3) . . ?
C55 C62 C72 119.4(2) . . ?
C22 C63 C8 120.2(3) . . ?
C90 C64 C56 120.2(3) . . ?
C25 C65 C107 120.5(3) . . ?
C51 C66 P3 119.5(2) . . ?
C106 C66 P3 121.17(18) . . ?
C106 C66 C51 118.3(2) . . ?
P1 C67 P4 112.12(13) . . ?
C110 C68 C32 121.0(3) . . ?
P5 C69 P3 109.37(12) . . ?
C97 C70 C106 120.4(3) . . ?
C31 C71 C40 121.1(3) . . ?
C62 C72 N1 122.9(2) . . ?
C75 C72 C62 119.6(2) . . ?
C75 C72 N1 117.3(2) . . ?
C99 C73 C104 122.2(2) . . ?
C99 C73 C105 117.0(2) . . ?
C105 C73 C104 120.7(2) . . ?
C114 C74 C33 120.5(3) . . ?
C96 C75 C72 120.5(2) . . ?
C40 C76 P5 123.2(2) . . ?
C40 C76 C59 118.9(2) . . ?
C59 C76 P5 117.7(2) . . ?
C26 C78 P1 116.4(2) . . ?
C26 C78 C101 119.3(2) . . ?
C101 C78 P1 124.3(2) . . ?
C43 C79 C57 120.5(3) . . ?
C8 C80 C116 120.0(3) . . ?
C12 C81 P1 121.6(2) . . ?
C17 C81 P1 119.64(19) . . ?
C17 C81 C12 118.7(2) . . ?
C46 C90 P2 123.2(2) . . ?
C64 C90 P2 117.83(19) . . ?
C64 C90 C46 118.9(2) . . ?
C60 C91 C112 120.6(3) . . ?
O2 C92 C98 119.7(2) . . ?
O2 C92 N2 124.1(2) . . ?
N2 C92 C98 116.2(2) . . ?
C60 C93 C109 119.7(3) . . ?
C55 C94 C96 118.0(2) . . ?
C55 C94 C113 121.3(2) . . ?
C96 C94 C113 120.7(2) . . ?
P2 C95 P6 108.11(11) . . ?
C75 C96 C94 120.7(2) . . ?
C34 C97 C70 119.3(3) . . ?
C53 C98 C92 123.4(2) . . ?
C61 C98 C53 119.8(2) . . ?
C61 C98 C92 116.8(2) . . ?
C52 C99 C73 122.1(2) . . ?
C50 C100 C107 120.9(3) . . ?
C30 C101 C78 119.3(3) . . ?
C39 C102 C57 119.9(3) . . ?
C52 C103 N2 124.0(2) . . ?
C118 C103 C52 118.8(2) . . ?
C118 C103 N2 117.1(2) . . ?
C117 C104 C73 175.6(3) . . ?
C118 C105 C73 121.2(2) . . ?
C66 C106 C70 120.7(2) . . ?
C65 C107 P4 123.1(2) . . ?
C100 C107 P4 118.48(19) . . ?
C100 C107 C65 118.4(3) . . ?
C109 C108 P6 116.75(18) . . ?
C109 C108 C112 118.9(2) . . ?
C112 C108 P6 124.3(2) . . ?
C93 C109 C108 120.9(2) . . ?
C48 C110 P2 120.6(2) . . ?
C68 C110 P2 120.19(19) . . ?
C68 C110 C48 118.6(2) . . ?
C91 C112 C108 119.9(3) . . ?
C119 C113 C94 178.8(3) . . ?
C27 C114 P3 122.7(2) . . ?
C74 C114 P3 118.79(19) . . ?
C74 C114 C27 118.5(2) . . ?
C38 C116 P6 117.7(2) . . ?
C38 C116 C80 119.4(2) . . ?
C80 C116 P6 122.8(2) . . ?
Cu1 C117 Cu2 81.45(8) . . ?
Cu1 C117 Cu3 80.48(8) . . ?
Cu3 C117 Cu2 67.65(7) . . ?
C104 C117 Cu1 136.0(2) . . ?
C104 C117 Cu2 127.07(19) . . ?
C104 C117 Cu3 137.85(19) . . ?
C105 C118 C103 121.0(2) . . ?
Cu3 C119 Cu2 74.52(8) . . ?
C113 C119 Cu2 138.5(2) . . ?
C113 C119 Cu3 146.1(2) . . ?
C14 C120 C2 120.2(4) . . ?
C18 N1 C72 128.6(2) . . ?
C92 N2 C103 126.4(2) . . ?
F1 B1 F2 110.2(4) . . ?
F1 B1 F3 110.6(4) . . ?
F1 B1 F4 109.2(4) . . ?
F2 B1 F3 106.9(4) . . ?
F2 B1 F4 109.5(5) . . ?
F4 B1 F3 110.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 Cu2 Cu3 P2 43.38(4) . . . . ?
Cu1 Cu2 Cu3 P3 -149.66(2) . . . . ?
Cu1 Cu2 Cu3 C117 -53.40(7) . . . . ?
Cu1 Cu2 Cu3 C119 94.37(8) . . . . ?
Cu1 Cu2 P4 C58 112.17(10) . . . . ?
Cu1 Cu2 P4 C67 -12.03(10) . . . . ?
Cu1 Cu2 P4 C107 -127.54(9) . . . . ?
Cu1 Cu2 P5 C57 128.46(9) . . . . ?
Cu1 Cu2 P5 C69 12.65(10) . . . . ?
Cu1 Cu2 P5 C76 -106.65(10) . . . . ?
Cu1 Cu2 C117 Cu3 83.16(7) . . . . ?
Cu1 Cu2 C117 C104 -142.9(3) . . . . ?
Cu1 Cu2 C119 Cu3 -63.61(5) . . . . ?
Cu1 Cu2 C119 C113 126.0(3) . . . . ?
Cu1 Cu3 P2 C90 -75.29(9) . . . . ?
Cu1 Cu3 P2 C95 44.40(8) . . . . ?
Cu1 Cu3 P2 C110 160.15(9) . . . . ?
Cu1 Cu3 P3 C66 80.22(10) . . . . ?
Cu1 Cu3 P3 C69 -36.38(10) . . . . ?
Cu1 Cu3 P3 C114 -157.68(9) . . . . ?
Cu1 Cu3 C117 Cu2 -84.61(6) . . . . ?
Cu1 Cu3 C117 C104 154.3(3) . . . . ?
Cu1 Cu3 C119 Cu2 68.08(5) . . . . ?
Cu1 Cu3 C119 C113 -123.4(4) . . . . ?
Cu1 P1 C67 P4 -48.19(14) . . . . ?
Cu1 P1 C78 C26 59.5(2) . . . . ?
Cu1 P1 C78 C101 -121.1(2) . . . . ?
Cu1 P1 C81 C12 -161.5(2) . . . . ?
Cu1 P1 C81 C17 14.9(3) . . . . ?
Cu1 P6 C95 P2 36.36(14) . . . . ?
Cu1 P6 C108 C109 51.1(2) . . . . ?
Cu1 P6 C108 C112 -126.34(19) . . . . ?
Cu1 P6 C116 C38 -1.6(2) . . . . ?
Cu1 P6 C116 C80 -179.23(17) . . . . ?
Cu2 Cu1 Cu3 P2 -159.25(2) . . . . ?
Cu2 Cu1 Cu3 P3 65.24(4) . . . . ?
Cu2 Cu1 Cu3 C117 69.34(9) . . . . ?
Cu2 Cu1 Cu3 C119 -54.58(7) . . . . ?
Cu2 Cu1 P1 C67 34.08(9) . . . . ?
Cu2 Cu1 P1 C78 149.65(10) . . . . ?
Cu2 Cu1 P1 C81 -85.55(11) . . . . ?
Cu2 Cu1 P6 C95 38.21(9) . . . . ?
Cu2 Cu1 P6 C108 -77.35(9) . . . . ?
Cu2 Cu1 P6 C116 158.49(8) . . . . ?
Cu2 Cu1 C117 Cu3 -68.62(6) . . . . ?
Cu2 Cu1 C117 C104 136.2(3) . . . . ?
Cu2 Cu3 P2 C90 -114.19(9) . . . . ?
Cu2 Cu3 P2 C95 5.50(10) . . . . ?
Cu2 Cu3 P2 C110 121.25(10) . . . . ?
Cu2 Cu3 P3 C66 137.04(9) . . . . ?
Cu2 Cu3 P3 C69 20.44(9) . . . . ?
Cu2 Cu3 P3 C114 -100.85(9) . . . . ?
Cu2 Cu3 C117 Cu1 84.61(6) . . . . ?
Cu2 Cu3 C117 C104 -121.1(3) . . . . ?
Cu2 Cu3 C119 C113 168.5(4) . . . . ?
Cu2 P4 C58 C21 -8.2(3) . . . . ?
Cu2 P4 C58 C36 170.8(2) . . . . ?
Cu2 P4 C67 P1 40.55(16) . . . . ?
Cu2 P4 C107 C65 155.2(2) . . . . ?
Cu2 P4 C107 C100 -22.3(2) . . . . ?
Cu2 P5 C57 C79 -6.7(2) . . . . ?
Cu2 P5 C57 C102 175.72(18) . . . . ?
Cu2 P5 C69 P3 48.32(14) . . . . ?
Cu2 P5 C76 C40 100.6(2) . . . . ?
Cu2 P5 C76 C59 -75.4(2) . . . . ?
Cu3 Cu1 Cu2 P4 162.85(2) . . . . ?
Cu3 Cu1 Cu2 P5 -49.94(4) . . . . ?
Cu3 Cu1 Cu2 C117 -65.95(8) . . . . ?
Cu3 Cu1 Cu2 C119 54.33(7) . . . . ?
Cu3 Cu1 P1 C67 26.36(10) . . . . ?
Cu3 Cu1 P1 C78 141.93(10) . . . . ?
Cu3 Cu1 P1 C81 -93.27(11) . . . . ?
Cu3 Cu1 P6 C95 -5.42(9) . . . . ?
Cu3 Cu1 P6 C108 -120.98(9) . . . . ?
Cu3 Cu1 P6 C116 114.86(9) . . . . ?
Cu3 Cu1 C117 Cu2 68.62(6) . . . . ?
Cu3 Cu1 C117 C104 -155.2(3) . . . . ?
Cu3 Cu2 P4 C58 138.37(10) . . . . ?
Cu3 Cu2 P4 C67 14.18(11) . . . . ?
Cu3 Cu2 P4 C107 -101.33(10) . . . . ?
Cu3 Cu2 P5 C57 86.51(9) . . . . ?
Cu3 Cu2 P5 C69 -29.30(9) . . . . ?
Cu3 Cu2 P5 C76 -148.59(10) . . . . ?
Cu3 Cu2 C117 Cu1 -83.16(7) . . . . ?
Cu3 Cu2 C117 C104 133.9(2) . . . . ?
Cu3 Cu2 C119 C113 -170.4(3) . . . . ?
Cu3 P2 C90 C46 169.30(19) . . . . ?
Cu3 P2 C90 C64 -9.6(2) . . . . ?
Cu3 P2 C95 P6 -56.12(13) . . . . ?
Cu3 P2 C110 C48 97.9(2) . . . . ?
Cu3 P2 C110 C68 -73.4(2) . . . . ?
Cu3 P3 C66 C51 92.1(2) . . . . ?
Cu3 P3 C66 C106 -76.0(2) . . . . ?
Cu3 P3 C69 P5 -44.49(14) . . . . ?
Cu3 P3 C114 C27 174.65(19) . . . . ?
Cu3 P3 C114 C74 -5.9(2) . . . . ?
P1 Cu1 Cu2 Cu3 -175.12(2) . . . . ?
P1 Cu1 Cu2 P4 -12.27(2) . . . . ?
P1 Cu1 Cu2 P5 134.94(4) . . . . ?
P1 Cu1 Cu2 C117 118.93(8) . . . . ?
P1 Cu1 Cu2 C119 -120.79(7) . . . . ?
P1 Cu1 Cu3 Cu2 9.56(4) . . . . ?
P1 Cu1 Cu3 P2 -149.69(4) . . . . ?
P1 Cu1 Cu3 P3 74.81(6) . . . . ?
P1 Cu1 Cu3 C117 78.91(9) . . . . ?
P1 Cu1 Cu3 C119 -45.02(8) . . . . ?
P1 Cu1 P6 C95 150.64(9) . . . . ?
P1 Cu1 P6 C108 35.08(9) . . . . ?
P1 Cu1 P6 C116 -89.08(9) . . . . ?
P1 Cu1 C117 Cu2 -77.33(7) . . . . ?
P1 Cu1 C117 Cu3 -145.95(4) . . . . ?
P1 Cu1 C117 C104 58.8(3) . . . . ?
P1 C78 C101 C30 -179.5(2) . . . . ?
P2 Cu3 P3 C66 -50.22(9) . . . . ?
P2 Cu3 P3 C69 -166.82(9) . . . . ?
P2 Cu3 P3 C114 71.89(9) . . . . ?
P2 Cu3 C117 Cu1 -59.40(8) . . . . ?
P2 Cu3 C117 Cu2 -144.00(3) . . . . ?
P2 Cu3 C117 C104 94.9(3) . . . . ?
P2 Cu3 C119 Cu2 155.55(4) . . . . ?
P2 Cu3 C119 C113 -35.9(4) . . . . ?
P3 Cu3 P2 C90 79.88(9) . . . . ?
P3 Cu3 P2 C95 -160.43(8) . . . . ?
P3 Cu3 P2 C110 -44.68(9) . . . . ?
P3 Cu3 C117 Cu1 177.71(5) . . . . ?
P3 Cu3 C117 Cu2 93.10(4) . . . . ?
P3 Cu3 C117 C104 -28.0(3) . . . . ?
P3 Cu3 C119 Cu2 -80.01(7) . . . . ?
P3 Cu3 C119 C113 88.5(4) . . . . ?
P3 C66 C106 C70 166.1(2) . . . . ?
P4 Cu2 Cu3 Cu1 -30.50(4) . . . . ?
P4 Cu2 Cu3 P2 12.88(7) . . . . ?
P4 Cu2 Cu3 P3 179.83(4) . . . . ?
P4 Cu2 Cu3 C117 -83.91(8) . . . . ?
P4 Cu2 Cu3 C119 63.86(9) . . . . ?
P4 Cu2 P5 C57 -90.25(9) . . . . ?
P4 Cu2 P5 C69 153.94(9) . . . . ?
P4 Cu2 P5 C76 34.65(11) . . . . ?
P4 Cu2 C117 Cu1 56.85(8) . . . . ?
P4 Cu2 C117 Cu3 140.01(4) . . . . ?
P4 Cu2 C117 C104 -86.0(2) . . . . ?
P4 Cu2 C119 Cu3 -146.89(4) . . . . ?
P4 Cu2 C119 C113 42.7(3) . . . . ?
P5 Cu2 Cu3 Cu1 154.33(2) . . . . ?
P5 Cu2 Cu3 P2 -162.29(4) . . . . ?
P5 Cu2 Cu3 P3 4.67(3) . . . . ?
P5 Cu2 Cu3 C117 100.93(7) . . . . ?
P5 Cu2 Cu3 C119 -111.30(9) . . . . ?
P5 Cu2 P4 C58 -47.19(11) . . . . ?
P5 Cu2 P4 C67 -171.38(10) . . . . ?
P5 Cu2 P4 C107 73.11(9) . . . . ?
P5 Cu2 C117 Cu1 -170.86(5) . . . . ?
P5 Cu2 C117 Cu3 -87.70(5) . . . . ?
P5 Cu2 C117 C104 46.3(2) . . . . ?
P5 Cu2 C119 Cu3 80.84(6) . . . . ?
P5 Cu2 C119 C113 -89.5(3) . . . . ?
P5 C57 C79 C43 -178.1(2) . . . . ?
P5 C57 C102 C39 177.3(2) . . . . ?
P6 Cu1 Cu2 Cu3 -58.91(3) . . . . ?
P6 Cu1 Cu2 P4 103.94(3) . . . . ?
P6 Cu1 Cu2 P5 -108.85(4) . . . . ?
P6 Cu1 Cu2 C117 -124.86(8) . . . . ?
P6 Cu1 Cu2 C119 -4.58(7) . . . . ?
P6 Cu1 Cu3 Cu2 139.27(2) . . . . ?
P6 Cu1 Cu3 P2 -19.98(3) . . . . ?
P6 Cu1 Cu3 P3 -155.48(4) . . . . ?
P6 Cu1 Cu3 C117 -151.39(9) . . . . ?
P6 Cu1 Cu3 C119 84.69(7) . . . . ?
P6 Cu1 P1 C67 -100.95(9) . . . . ?
P6 Cu1 P1 C78 14.61(10) . . . . ?
P6 Cu1 P1 C81 139.41(11) . . . . ?
P6 Cu1 C117 Cu2 113.32(8) . . . . ?
P6 Cu1 C117 Cu3 44.70(12) . . . . ?
P6 Cu1 C117 C104 -110.5(3) . . . . ?
P6 C108 C109 C93 -178.7(2) . . . . ?
P6 C108 C112 C91 179.15(19) . . . . ?
C1 C6 C10 C35 1.0(6) . . . . ?
C1 C15 C49 C35 2.5(7) . . . . ?
C2 C36 C58 P4 -179.7(3) . . . . ?
C2 C36 C58 C21 -0.7(5) . . . . ?
C3 C11 C32 C68 1.3(4) . . . . ?
C3 C48 C110 P2 -170.2(2) . . . . ?
C3 C48 C110 C68 1.3(4) . . . . ?
C5 C1 C6 C10 -177.7(5) . . . . ?
C5 C1 C15 C49 175.9(5) . . . . ?
C6 C1 C5 F5 58.0(7) . . . . ?
C6 C1 C5 F6 -61.5(9) . . . . ?
C6 C1 C5 F7 176.3(6) . . . . ?
C6 C1 C15 C49 -1.4(7) . . . . ?
C6 C10 C35 C18 177.7(4) . . . . ?
C6 C10 C35 C49 0.1(6) . . . . ?
C8 C80 C116 P6 179.6(2) . . . . ?
C8 C80 C116 C38 2.0(4) . . . . ?
C9 C53 C98 C61 -0.9(4) . . . . ?
C9 C53 C98 C92 177.1(3) . . . . ?
C10 C35 C49 C15 -1.9(6) . . . . ?
C11 C3 C48 C110 -0.7(4) . . . . ?
C11 C32 C68 C110 -0.7(4) . . . . ?
C13 C26 C78 P1 179.0(2) . . . . ?
C13 C26 C78 C101 -0.4(4) . . . . ?
C14 C21 C58 P4 179.6(3) . . . . ?
C14 C21 C58 C36 0.5(5) . . . . ?
C15 C1 C5 F5 -119.4(7) . . . . ?
C15 C1 C5 F6 121.1(7) . . . . ?
C15 C1 C5 F7 -1.0(9) . . . . ?
C15 C1 C6 C10 -0.4(7) . . . . ?
C16 C7 C19 C17 3.5(6) . . . . ?
C16 C12 C81 P1 179.1(3) . . . . ?
C16 C12 C81 C17 2.7(6) . . . . ?
C18 C35 C49 C15 -179.4(4) . . . . ?
C19 C7 C16 C12 -3.2(6) . . . . ?
C19 C17 C81 P1 -178.9(2) . . . . ?
C19 C17 C81 C12 -2.3(5) . . . . ?
C20 C39 C102 C57 1.2(4) . . . . ?
C20 C43 C79 C57 0.3(5) . . . . ?
C21 C14 C120 C2 0.3(6) . . . . ?
C22 C38 C116 P6 -178.9(2) . . . . ?
C22 C38 C116 C80 -1.2(4) . . . . ?
C23 C24 C46 C90 -1.4(4) . . . . ?
C23 C56 C64 C90 -1.5(5) . . . . ?
C24 C23 C56 C64 2.1(5) . . . . ?
C24 C46 C90 P2 -176.8(2) . . . . ?
C24 C46 C90 C64 2.1(4) . . . . ?
C25 C28 C50 C100 -0.7(5) . . . . ?
C25 C65 C107 P4 -177.5(3) . . . . ?
C25 C65 C107 C100 0.0(4) . . . . ?
C26 C13 C45 C30 0.1(5) . . . . ?
C26 C78 C101 C30 -0.1(4) . . . . ?
C28 C25 C65 C107 0.9(5) . . . . ?
C28 C50 C100 C107 1.6(4) . . . . ?
C31 C44 C59 C76 -0.9(5) . . . . ?
C32 C68 C110 P2 170.9(2) . . . . ?
C32 C68 C110 C48 -0.6(4) . . . . ?
C33 C41 C47 C27 -0.6(5) . . . . ?
C33 C74 C114 P3 -179.6(2) . . . . ?
C33 C74 C114 C27 -0.1(4) . . . . ?
C34 C51 C66 P3 -166.6(2) . . . . ?
C34 C51 C66 C106 1.8(4) . . . . ?
C35 C18 N1 C72 -177.8(3) . . . . ?
C36 C2 C120 C14 -0.5(6) . . . . ?
C38 C22 C63 C8 0.9(5) . . . . ?
C39 C20 C43 C79 0.6(5) . . . . ?
C41 C33 C74 C114 -0.3(5) . . . . ?
C42 C61 C98 C53 -0.2(4) . . . . ?
C42 C61 C98 C92 -178.4(3) . . . . ?
C43 C20 C39 C102 -1.4(5) . . . . ?
C44 C31 C71 C40 -0.1(5) . . . . ?
C44 C59 C76 P5 177.6(2) . . . . ?
C44 C59 C76 C40 1.4(4) . . . . ?
C45 C13 C26 C78 0.5(4) . . . . ?
C45 C30 C101 C78 0.7(4) . . . . ?
C47 C27 C114 P3 179.6(2) . . . . ?
C47 C27 C114 C74 0.1(4) . . . . ?
C48 C3 C11 C32 -0.6(4) . . . . ?
C50 C100 C107 P4 176.3(2) . . . . ?
C50 C100 C107 C65 -1.2(4) . . . . ?
C51 C34 C97 C70 -1.3(4) . . . . ?
C51 C66 C106 C70 -2.1(4) . . . . ?
C52 C103 C118 C105 -3.8(4) . . . . ?
C52 C103 N2 C92 16.2(4) . . . . ?
C53 C9 C54 C4 -179.6(3) . . . . ?
C53 C9 C54 C42 -0.4(5) . . . . ?
C54 C9 C53 C98 1.3(5) . . . . ?
C54 C42 C61 C98 1.1(4) . . . . ?
C55 C62 C72 C75 3.4(4) . . . . ?
C55 C62 C72 N1 178.5(3) . . . . ?
C55 C94 C96 C75 4.0(4) . . . . ?
C55 C94 C113 C119 -144(13) . . . . ?
C56 C23 C24 C46 -0.7(5) . . . . ?
C56 C64 C90 P2 178.3(2) . . . . ?
C56 C64 C90 C46 -0.6(4) . . . . ?
C57 P5 C69 P3 -77.10(14) . . . . ?
C57 P5 C76 C40 -127.1(2) . . . . ?
C57 P5 C76 C59 56.9(2) . . . . ?
C58 P4 C67 P1 -90.16(15) . . . . ?
C58 P4 C107 C65 -77.8(3) . . . . ?
C58 P4 C107 C100 104.8(2) . . . . ?
C60 C91 C112 C108 -0.9(4) . . . . ?
C60 C93 C109 C108 -0.5(4) . . . . ?
C61 C42 C54 C4 178.4(3) . . . . ?
C61 C42 C54 C9 -0.8(5) . . . . ?
C62 C55 C94 C96 -3.6(4) . . . . ?
C62 C55 C94 C113 176.0(2) . . . . ?
C62 C72 C75 C96 -3.0(4) . . . . ?
C62 C72 N1 C18 16.7(5) . . . . ?
C63 C8 C80 C116 -1.4(4) . . . . ?
C63 C22 C38 C116 -0.3(4) . . . . ?
C65 C25 C28 C50 -0.5(5) . . . . ?
C66 P3 C69 P5 -166.50(12) . . . . ?
C66 P3 C114 C27 -58.3(2) . . . . ?
C66 P3 C114 C74 121.1(2) . . . . ?
C67 P1 C78 C26 175.89(19) . . . . ?
C67 P1 C78 C101 -4.7(2) . . . . ?
C67 P1 C81 C12 78.2(3) . . . . ?
C67 P1 C81 C17 -105.3(2) . . . . ?
C67 P4 C58 C21 123.5(2) . . . . ?
C67 P4 C58 C36 -57.5(3) . . . . ?
C67 P4 C107 C65 29.1(3) . . . . ?
C67 P4 C107 C100 -148.3(2) . . . . ?
C69 P3 C66 C51 -148.4(2) . . . . ?
C69 P3 C66 C106 43.5(2) . . . . ?
C69 P3 C114 C27 51.2(2) . . . . ?
C69 P3 C114 C74 -129.4(2) . . . . ?
C69 P5 C57 C79 112.1(2) . . . . ?
C69 P5 C57 C102 -65.4(2) . . . . ?
C69 P5 C76 C40 -20.8(3) . . . . ?
C69 P5 C76 C59 163.1(2) . . . . ?
C71 C31 C44 C59 0.3(5) . . . . ?
C71 C40 C76 P5 -177.2(2) . . . . ?
C71 C40 C76 C59 -1.2(4) . . . . ?
C72 C75 C96 C94 -0.7(4) . . . . ?
C73 C104 C117 Cu1 16(3) . . . . ?
C73 C104 C117 Cu2 137(3) . . . . ?
C73 C104 C117 Cu3 -126(3) . . . . ?
C73 C105 C118 C103 0.4(4) . . . . ?
C74 C33 C41 C47 0.6(5) . . . . ?
C75 C72 N1 C18 -168.0(3) . . . . ?
C76 P5 C57 C79 -140.6(2) . . . . ?
C76 P5 C57 C102 41.8(2) . . . . ?
C76 P5 C69 P3 177.60(13) . . . . ?
C76 C40 C71 C31 0.6(5) . . . . ?
C78 P1 C67 P4 -171.75(12) . . . . ?
C78 P1 C81 C12 -30.0(3) . . . . ?
C78 P1 C81 C17 146.4(2) . . . . ?
C79 C57 C102 C39 -0.3(4) . . . . ?
C80 C8 C63 C22 0.0(5) . . . . ?
C81 P1 C67 P4 82.51(15) . . . . ?
C81 P1 C78 C26 -75.6(2) . . . . ?
C81 P1 C78 C101 103.7(2) . . . . ?
C81 C12 C16 C7 0.0(7) . . . . ?
C81 C17 C19 C7 -0.8(5) . . . . ?
C90 P2 C95 P6 70.33(14) . . . . ?
C90 P2 C110 C48 -32.6(2) . . . . ?
C90 P2 C110 C68 156.1(2) . . . . ?
C91 C60 C93 C109 1.4(4) . . . . ?
C93 C60 C91 C112 -0.7(4) . . . . ?
C94 C55 C62 C72 0.0(4) . . . . ?
C94 C113 C119 Cu2 -83(13) . . . . ?
C94 C113 C119 Cu3 114(13) . . . . ?
C95 P2 C90 C46 47.6(2) . . . . ?
C95 P2 C90 C64 -131.3(2) . . . . ?
C95 P2 C110 C48 -142.8(2) . . . . ?
C95 P2 C110 C68 45.9(2) . . . . ?
C95 P6 C108 C109 -70.4(2) . . . . ?
C95 P6 C108 C112 112.2(2) . . . . ?
C95 P6 C116 C38 123.4(2) . . . . ?
C95 P6 C116 C80 -54.3(2) . . . . ?
C96 C94 C113 C119 35(13) . . . . ?
C97 C34 C51 C66 -0.2(4) . . . . ?
C97 C70 C106 C66 0.7(4) . . . . ?
C98 C92 N2 C103 178.7(2) . . . . ?
C99 C52 C103 C118 3.6(4) . . . . ?
C99 C52 C103 N2 -177.5(2) . . . . ?
C99 C73 C104 C117 -107(3) . . . . ?
C99 C73 C105 C118 3.1(4) . . . . ?
C101 C30 C45 C13 -0.6(5) . . . . ?
C102 C57 C79 C43 -0.5(4) . . . . ?
C103 C52 C99 C73 0.0(4) . . . . ?
C104 C73 C99 C52 173.8(2) . . . . ?
C104 C73 C105 C118 -174.1(2) . . . . ?
C105 C73 C99 C52 -3.3(4) . . . . ?
C105 C73 C104 C117 70(3) . . . . ?
C106 C70 C97 C34 1.0(4) . . . . ?
C107 P4 C58 C21 -131.4(2) . . . . ?
C107 P4 C58 C36 47.6(3) . . . . ?
C107 P4 C67 P1 161.31(13) . . . . ?
C108 P6 C95 P2 158.08(12) . . . . ?
C108 P6 C116 C38 -129.1(2) . . . . ?
C108 P6 C116 C80 53.2(2) . . . . ?
C109 C108 C112 C91 1.8(4) . . . . ?
C110 P2 C90 C46 -60.8(2) . . . . ?
C110 P2 C90 C64 120.3(2) . . . . ?
C110 P2 C95 P6 -179.84(12) . . . . ?
C112 C108 C109 C93 -1.1(4) . . . . ?
C113 C94 C96 C75 -175.6(2) . . . . ?
C114 P3 C66 C51 -38.6(2) . . . . ?
C114 P3 C66 C106 153.3(2) . . . . ?
C114 P3 C69 P5 85.04(14) . . . . ?
C114 C27 C47 C41 0.2(5) . . . . ?
C116 P6 C95 P2 -91.71(14) . . . . ?
C116 P6 C108 C109 -178.67(18) . . . . ?
C116 P6 C108 C112 3.9(2) . . . . ?
C117 Cu1 Cu2 Cu3 65.95(8) . . . . ?
C117 Cu1 Cu2 P4 -131.20(8) . . . . ?
C117 Cu1 Cu2 P5 16.01(9) . . . . ?
C117 Cu1 Cu2 C119 120.28(10) . . . . ?
C117 Cu1 Cu3 Cu2 -69.34(9) . . . . ?
C117 Cu1 Cu3 P2 131.41(9) . . . . ?
C117 Cu1 Cu3 P3 -4.10(9) . . . . ?
C117 Cu1 Cu3 C119 -123.92(11) . . . . ?
C117 Cu1 P1 C67 86.52(12) . . . . ?
C117 Cu1 P1 C78 -157.91(12) . . . . ?
C117 Cu1 P1 C81 -33.11(14) . . . . ?
C117 Cu1 P6 C95 -39.19(14) . . . . ?
C117 Cu1 P6 C108 -154.75(13) . . . . ?
C117 Cu1 P6 C116 81.09(14) . . . . ?
C117 Cu2 Cu3 Cu1 53.40(7) . . . . ?
C117 Cu2 Cu3 P2 96.78(8) . . . . ?
C117 Cu2 Cu3 P3 -96.26(7) . . . . ?
C117 Cu2 Cu3 C119 147.77(11) . . . . ?
C117 Cu2 P4 C58 76.08(12) . . . . ?
C117 Cu2 P4 C67 -48.11(12) . . . . ?
C117 Cu2 P4 C107 -163.62(11) . . . . ?
C117 Cu2 P5 C57 139.89(10) . . . . ?
C117 Cu2 P5 C69 24.08(10) . . . . ?
C117 Cu2 P5 C76 -95.22(12) . . . . ?
C117 Cu2 C119 Cu3 -25.62(8) . . . . ?
C117 Cu2 C119 C113 164.0(3) . . . . ?
C117 Cu3 P2 C90 -35.90(11) . . . . ?
C117 Cu3 P2 C95 83.79(11) . . . . ?
C117 Cu3 P2 C110 -160.46(11) . . . . ?
C117 Cu3 P3 C66 77.16(11) . . . . ?
C117 Cu3 P3 C69 -39.44(11) . . . . ?
C117 Cu3 P3 C114 -160.74(11) . . . . ?
C117 Cu3 C119 Cu2 28.50(9) . . . . ?
C117 Cu3 C119 C113 -163.0(4) . . . . ?
C118 C103 N2 C92 -164.8(2) . . . . ?
C119 Cu2 Cu3 Cu1 -94.37(8) . . . . ?
C119 Cu2 Cu3 P2 -50.99(9) . . . . ?
C119 Cu2 Cu3 P3 115.97(9) . . . . ?
C119 Cu2 Cu3 C117 -147.77(11) . . . . ?
C119 Cu2 P4 C58 -173.74(12) . . . . ?
C119 Cu2 P4 C67 62.07(12) . . . . ?
C119 Cu2 P4 C107 -53.44(11) . . . . ?
C119 Cu2 P5 C57 35.08(11) . . . . ?
C119 Cu2 P5 C69 -80.73(11) . . . . ?
C119 Cu2 P5 C76 159.98(12) . . . . ?
C119 Cu2 C117 Cu1 -57.92(9) . . . . ?
C119 Cu2 C117 Cu3 25.24(8) . . . . ?
C119 Cu2 C117 C104 159.2(2) . . . . ?
C119 Cu3 P2 C90 -154.31(11) . . . . ?
C119 Cu3 P2 C95 -34.62(11) . . . . ?
C119 Cu3 P2 C110 81.13(12) . . . . ?
C119 Cu3 P3 C66 -170.08(11) . . . . ?
C119 Cu3 P3 C69 73.32(11) . . . . ?
C119 Cu3 P3 C114 -47.98(12) . . . . ?
C119 Cu3 C117 Cu1 58.12(10) . . . . ?
C119 Cu3 C117 Cu2 -26.49(9) . . . . ?
C119 Cu3 C117 C104 -147.6(3) . . . . ?
C120 C2 C36 C58 0.7(6) . . . . ?
C120 C14 C21 C58 -0.3(6) . . . . ?
O1 C18 C35 C10 46.1(6) . . . . ?
O1 C18 C35 C49 -136.3(4) . . . . ?
O1 C18 N1 C72 3.1(6) . . . . ?
O2 C92 C98 C53 -147.7(3) . . . . ?
O2 C92 C98 C61 30.4(4) . . . . ?
O2 C92 N2 C103 0.0(4) . . . . ?
N1 C18 C35 C10 -133.0(3) . . . . ?
N1 C18 C35 C49 44.6(5) . . . . ?
N1 C72 C75 C96 -178.4(2) . . . . ?
N2 C92 C98 C53 33.5(4) . . . . ?
N2 C92 C98 C61 -148.4(2) . . . . ?
N2 C103 C118 C105 177.2(2) . . . . ?
F8 C4 C54 C9 115.2(4) . . . . ?
F8 C4 C54 C42 -64.0(4) . . . . ?
F9 C4 C54 C9 -3.4(4) . . . . ?
F9 C4 C54 C42 177.4(3) . . . . ?
F10 C4 C54 C9 -121.0(4) . . . . ?
F10 C4 C54 C42 59.9(4) . . . . ?

_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# 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 0.913 0.250 493 109 ' '
2 0.000 0.087 0.750 493 110 ' '
3 0.179 0.301 0.034 17 10 ' '
4 0.179 0.699 0.534 17 10 ' '
5 0.196 0.265 0.113 6 0 ' '
6 0.196 0.735 0.613 6 0 ' '
7 0.500 0.413 0.250 493 109 ' '
8 0.500 0.587 0.750 493 110 ' '
9 0.306 0.769 0.391 7 0 ' '
10 0.306 0.231 0.891 7 0 ' '
11 0.321 0.802 0.469 17 10 ' '
12 0.321 0.198 0.969 16 10 ' '
13 0.679 0.801 0.034 17 10 ' '
14 0.679 0.199 0.534 17 10 ' '
15 0.696 0.765 0.113 6 0 ' '
16 0.696 0.235 0.613 6 0 ' '
17 0.806 0.269 0.391 7 0 ' '
18 0.806 0.731 0.891 7 0 ' '
19 0.821 0.302 0.469 17 10 ' '
20 0.821 0.698 0.969 16 10 ' '

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1421596'
_audit_update_record             
;
2015-09-01 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;
_audit_creation_date             2015-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4813)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '4(B F4), 4(C105 H86 Cu3 N2 O2 P6)'
_chemical_formula_sum            'C420 H343 B4 Cu12 F16 N8 O8 P24'
_chemical_formula_weight         7483.02
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'

_cell_length_a                   27.5828(2)
_cell_length_b                   28.8914(2)
_cell_length_c                   24.54769(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.7049(8)
_cell_angle_gamma                90.00
_cell_volume                     19005.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    2.196
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7710
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            87165
_diffrn_reflns_theta_full        67.01
_diffrn_reflns_theta_max         67.01
_diffrn_reflns_theta_min         3.06
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                39295
_reflns_number_total             41477
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-1997 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.038(9)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4417
_refine_ls_number_reflns         41477
_refine_ls_number_restraints     9461
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0595P)²+11.1908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1028
_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. 
;
_olex2_refinement_description    
;
1. Others
 Fixed U11: B1(0.10655) B2(0.0462) B3(0.068293) B4(0.051919) C1(0.025463)
 C2(0.0216) C3(0.028515) C4(0.026638) C5(0.037407) C6(0.038968) C7(0.032292)
 C8(0.030054) C67A(0.035551) C9(0.069975) C10(0.066943) C11(0.088251)
 C12(0.097963) C13(0.090857) C14(0.082709) C15(0.06914) C16(0.023842)
 C17(0.022842) C18(0.02988) C19(0.041819) C20(0.047465) C21(0.034292)
 C22(0.036849) C23(0.034671) C24(0.045912) C25(0.043366) C26(0.049246)
 C27(0.052261) C28(0.064119) C29(0.068869) C30(0.057705) C31(0.024898)
 C32(0.027314) C33(0.032726) C34(0.03962) C35(0.052018) C36(0.046274)
 C37(0.031646) C38(0.036522) C39(0.045814) C40(0.051012) C41(0.044039)
 C42(0.035905) C43(0.028753) C44(0.03002) C45(0.041929) C46(0.049961)
 C47(0.052721) C48(0.067206) C49(0.04889) C50(0.028429) C51(0.031708)
 C52(0.038737) C53(0.031135) C54(0.027295) C55(0.029593) C56(0.02682)
 C57(0.02779) C58(0.045961) C59(0.03959) C60(0.031285) C61(0.023675)
 C62(0.022484) C63(0.024968) C64(0.030711) C65(0.032456) C66(0.050966)
 C67(0.022783) C68(0.026893) C69(0.039797) C70(0.055606) C71(0.057176)
 C72(0.065381) C73(0.023047) C74(0.031228) C75(0.038722) C76(0.036105)
 C77(0.031042) C78(0.027749) C79(0.026255) C80(0.032726) C81(0.047856)
 C82(0.043189) C83(0.031453) C84(0.03102) C85(0.028288) C86(0.039108)
 C87(0.048413) C88(0.054454) C89(0.05962) C90(0.045163) C91(0.025021)
 C92(0.01966) C93(0.030679) C94(0.032739) C95(0.025705) C96(0.029939)
 C97(0.029259) C98(0.023221) C99(0.029611) C100(0.030968) C101(0.039465)
 C102(0.04318) C103(0.030556) C104(0.032207) C105(0.027433) C106(0.029548)
 C107(0.038678) C108(0.036049) C109(0.029991) C110(0.038559) C111(0.033518)
 C112(0.03096) C113(0.034815) C114(0.042332) C115(0.043523) C116(0.050839)
 C117(0.045287) C118(0.04061) C119(0.028132) C120(0.023221) C121(0.027634)
 C122(0.025489) C123(0.032062) C124(0.025251) C125(0.026463) C126(0.030374)
 C127(0.030786) C128(0.036398) C129(0.054779) C130(0.068211) C131(0.063442)
 C132(0.061464) C133(0.058596) C134(0.027972) C135(0.035159) C136(0.054041)
 C137(0.043066) C138(0.047142) C139(0.038652) C140(0.023404) C141(0.030814)
 C142(0.029724) C143(0.027751) C144(0.036695) C145(0.026458) C146(0.027935)
 C147(0.027939) C148(0.038743) C149(0.045516) C150(0.057004) C151(0.058662)
 C152(0.043924) C153(0.033397) C154(0.046696) C155(0.062037) C156(0.08026)
 C157(0.065329) C158(0.05308) C159(0.030589) C160(0.040366) C161(0.049564)
 C162(0.050967) C163(0.074753) C164(0.066989) C165(0.035828) C166(0.045651)
 C167(0.061934) C168(0.076619) C169(0.060617) C170(0.044823) C171(0.02308)
 C172(0.026634) C173(0.029441) C174(0.039044) C175(0.045422) C176(0.037031)
 C177(0.028853) C178(0.026174) C179(0.037232) C180(0.045303) C181(0.043283)
 C182(0.055933) C183(0.046848) C184(0.025846) C185(0.032049) C186(0.040703)
 C187(0.044285) C188(0.036346) C189(0.032633) C190(0.027804) C191(0.042641)
 C192(0.061273) C193(0.065966) C194(0.057506) C195(0.044078) C196(0.020605)
 C73A(0.051179) C197(0.02434) C198(0.033905) C199(0.046235) C200(0.046942)
 C201(0.039036) C202(0.024025) C203(0.019311) C204(0.023824) C205(0.028296)
 C206(0.029263) C207(0.026552) C208(0.020787) C209(0.032288) C210(0.028935)
 C211(0.030318) C212(0.033381) C213(0.031756) C214(0.033616) C215(0.029374)
 C216(0.031841) C217(0.029986) C218(0.035964) C219(0.039614) C220(0.045792)
 C221(0.051605) C222(0.051295) C223(0.040436) C224(0.022634) C225(0.029965)
 C226(0.023949) C227(0.027556) C228(0.023757) C229(0.028489) C230(0.027884)
 C231(0.029199) C232(0.026343) C233(0.02602) C234(0.025815) C235(0.040238)
 C236(0.04339) C237(0.034196) C238(0.035728) C239(0.02175) C240(0.027761)
 C241(0.029616) C242(0.021812) C243(0.033879) C244(0.026259) C245(0.023336)
 C246(0.032318) C247(0.04661) C248(0.047913) C249(0.03259) C250(0.025961)
 C251(0.023459) C252(0.037671) C253(0.046517) C254(0.06628) C255(0.06937)
 C256(0.064715) C257(0.039522) C258(0.029144) C259(0.041164) C260(0.047945)
 C261(0.047183) C262(0.04723) C263(0.038934) C264(0.020961) C265(0.044303)
 C266(0.058216) C267(0.044227) C268(0.051601) C269(0.044159) C270(0.023076)
 C271(0.029143) C272(0.03732) C273(0.044864) C274(0.039839) C275(0.024437)
 C276(0.023726) C277(0.039665) C278(0.045241) C279(0.064426) C280(0.075687)
 C281(0.058357) C282(0.039946) C283(0.031858) C284(0.041351) C285(0.052293)
 C286(0.062293) C287(0.069605) C288(0.061241) C289(0.026378) C290(0.033355)
 C291(0.053256) C292(0.062684) C293(0.06107) C294(0.048813) C295(0.035122)
 C296(0.043061) C297(0.060357) C298(0.068423) C299(0.054232) C300(0.039801)
 C301(0.02289) C302(0.023523) C303(0.02888) C304(0.034151) C305(0.0412)
 C306(0.042489) C307(0.036768) C308(0.022221) C309(0.030143) C310(0.023364)
 C311(0.030688) C312(0.034406) C313(0.030194) C314(0.027761) C315(0.025872)
 C316(0.030169) C317(0.036274) C318(0.034006) C319(0.034372) C320(0.034827)
 C321(0.031351) C322(0.037811) C323(0.042045) C324(0.047826) C325(0.051515)
 C326(0.052621) C327(0.04849) C328(0.043904) C329(0.029374) C330(0.03256)
 C331(0.037241) C332(0.046638) C333(0.046392) C334(0.043147) C335(0.062702)
 C336(0.065999) C337(0.039768) C338(0.036716) C339(0.039448) C340(0.051247)
 C341(0.047706) C342(0.043676) C343(0.036006) C344(0.028292) C345(0.055812)
 C346(0.072239) C347(0.057733) C348(0.050595) C349(0.038844) C350(0.02408)
 C351(0.02974) C352(0.029153) C353(0.032904) C354(0.038354) C355(0.028407)
 C356(0.021605) C357(0.028467) C358(0.038262) C359(0.054336) C360(0.055914)
 C361(0.048612) C362(0.037857) C363(0.022545) C364(0.02908) C365(0.03273)
 C366(0.031761) C367(0.031713) C368(0.02608) C369(0.019111) C370(0.020898)
 C371(0.025021) C372(0.024471) C373(0.027564) C374(0.031382) C375(0.025638)
 C376(0.024935) C377(0.028436) C378(0.040439) C379(0.04683) C380(0.027667)
 C381(0.027259) C382(0.033607) C383(0.033083) C384(0.034074) C385(0.052226)
 C386(0.057) C387(0.042499) C388(0.02608) C389(0.036811) C390(0.045818)
 C391(0.05257) C392(0.048554) C393(0.038606) C394(0.039712) C395(0.059258)
 C396(0.083382) C397(0.068265) C398(0.056505) C399(0.046027) C400(0.029522)
 C401(0.040129) C402(0.050025) C403(0.053632) C404(0.057644) C405(0.040477)
 C406(0.032011) C407(0.025347) C408(0.032274) C409(0.040961) C410(0.041403)
 C411(0.052917) C412(0.040426) C413(0.039157) C414(0.077426) C415(0.104562)
 C416(0.07328) C417(0.059044) C418(0.045439) Cu1(0.019252) Cu2(0.018192)
 Cu3(0.019252) Cu4(0.020992) Cu5(0.019371) Cu6(0.020051) Cu7(0.020932)
 Cu8(0.020107) Cu9(0.018988) Cu10(0.022055) Cu11(0.021375) Cu12(0.023494)
 F1(0.046767) F2(0.08482) F3(0.163238) F4(0.144287) F5(0.064509) F6(0.13302)
 F7(0.280918) F8(0.212641) F9(0.211604) F10(0.336845) F11(0.210338)
 F12(0.341849) F13(0.08242) F14(0.066173) F15(0.130278) F16(0.167886)
 N1(0.050537) N2(0.044499) N3(0.026901) N4(0.029939) N5(0.023753) N6(0.025046)
 N7(0.03209) N8(0.03673) O1(0.167502) O2(0.068684) O3(0.0327) O4(0.027916)
 O5(0.026611) O6(0.028826) O7(0.042563) O8(0.061757) P1(0.022988) P2(0.022043)
 P3(0.017252) P4(0.018809) P5(0.019664) P6(0.017252) P7(0.021664) P8(0.024404)
 P9(0.020494) P10(0.019549) P11(0.021988) P12(0.019252) P13(0.017014)
 P14(0.022043) P15(0.019221) P16(0.021326) P17(0.022549) P18(0.019988)
 P19(0.022285) P20(0.021371) P21(0.020877) P22(0.023609) P23(0.023613)
 P24(0.022914)
 Fixed U12: B1(-0.017527) B2(0.023623) B3(-0.018885) B4(0.002005) C1(0.000542)
 C2(-0.000785) C3(0.003088) C4(-0.002005) C5(-0.001517) C6(0.009074)
 C7(0.000108) C8(-0.00401) C67A(-0.003034) C9(0.010265) C10(0.016982)
 C11(0.024567) C12(0.019041) C13(0.028412) C14(0.018417) C15(0.021017)
 C16(0.000298) C17(-0.003088) C18(-0.00401) C19(-0.000975) C20(0.006527) C21(-
 0.003522) C22(0.001869) C23(0.001327) C24(-0.003576) C25(-0.008912) C26(-
 0.008127) C27(-0.001463) C28(-0.008804) C29(-0.016849) C30(-0.012976) C31(-
 0.001029) C32(-0.005093) C33(-0.001112) C34(-0.003522) C35(-0.00539) C36(-
 0.005878) C37(-0.004117) C38(-0.000488) C39(-0.005039) C40(-0.005337)
 C41(0.002546) C42(0.002302) C43(0) C44(0.002112) C45(0.008234) C46(0.00902)
 C47(0.010942) C48(0.006094) C49(0.000352) C50(-0.001273) C51(-0.004687) C52(-
 0.011107) C53(-0.008966) C54(0.001029) C55(0.001083) C56(0.000542) C57(-
 0.001165) C58(0.000947) C59(0.008342) C60(0.007015) C61(-0.000732) C62(0) C63(-
 0.002059) C64(-0.000298) C65(-0.003766) C66(-0.002249) C67(-0.000542) C68(-
 0.005254) C69(-0.010942) C70(-0.016387) C71(-0.01422) C72(-0.012054) C73(-
 0.004171) C74(-0.0026) C75(-0.00539) C76(-0.005742) C77(-0.000108) C78(-
 0.003439) C79(-0.004469) C80(-0.004903) C81(-0.011566) C82(-0.016279) C83(-
 0.006825) C84(-0.004415) C85(-0.001869) C86(-0.004171) C87(-0.003737) C88(-
 0.003386) C89(-0.009751) C90(-0.007259) C91(0.001815) C92(0.001029)
 C93(0.001571) C94(0.004225) C95(-0.001571) C96(-0.008044) C97(-0.008776) C98(-
 0.003873) C99(-0.005688) C100(-0.014654) C101(-0.020722) C102(-0.007287) C103(-
 0.002249) C104(-0.000785) C105(-0.005932) C106(-0.007693) C107(0.001679)
 C108(0.001922) C109(-0.004307) C110(0.000649) C111(-0.00279) C112(-0.004849)
 C113(-0.004253) C114(-0.010078) C115(-0.010863) C116(-0.001951) C117(-
 0.000732) C118(0.000542) C119(0.000542) C120(0.003576) C121(0.001761) C122(-
 0.000732) C123(0.0026) C124(-0.000785) C125(-0.002844) C126(0.000542) C127(-
 0.002059) C128(0.002166) C129(-0.008589) C130(-0.004608) C131(-0.009321) C132(-
 0.020073) C133(-0.018204) C134(-0.001409) C135(-0.004795) C136(-0.010024)
 C137(-0.001058) C138(0.004523) C139(0.004469) C140(0.002844) C141(0.007611)
 C142(0.0052) C143(0.000298) C144(-0.001897) C145(0.004659) C146(0.004361)
 C147(0.006068) C148(0.007693) C149(0.007449) C150(0.012244) C151(0.004146)
 C152(0.000624) C153(-0.007151) C154(0.001381) C155(-0.002385) C156(-0.012082)
 C157(-0.026844) C158(-0.019259) C159(0.000434) C160(0.001653) C161(0.001355)
 C162(-0.010157) C163(-0.019855) C164(-0.012162) C165(0.011269) C166(0.010971)
 C167(0.021508) C168(0.031367) C169(0.01785) C170(0.012649) C171(-0.000054)
 C172(0.004849) C173(0.007395) C174(0.008966) C175(0.003142) C176(-0.002492)
 C177(-0.000732) C178(0.007097) C179(0.004497) C180(0.014087) C181(0.00439)
 C182(0.002302) C183(0.006961) C184(-0.000785) C185(-0.000732) C186(-0.000922)
 C187(0.004117) C188(0.007747) C189(0.00623) C190(0.004659) C191(0.002059)
 C192(0.00902) C193(0.013001) C194(-0.009346) C195(-0.007395) C196(-0.004659)
 C73A(-0.006474) C197(0.001815) C198(-0.001761) C199(-0.004497) C200(0.007259)
 C201(0.007151) C202(-0.000785) C203(-0.003088) C204(0.004605) C205(0.00558)
 C206(0.006717) C207(-0.004253) C208(-0.00019) C209(0.003873) C210(0.005932)
 C211(0.007747) C212(0.001897) C213(0.002195) C214(0.010781) C215(0.000488)
 C216(0.00642) C217(0.00642) C218(0.001517) C219(0.010917) C220(0.013273)
 C221(0.006312) C222(-0.000542) C223(-0.001327) C224(-0.002112) C225(-0.004171)
 C226(-0.000054) C227(0.00019) C228(0.000434) C229(-0.001571) C230(0.001517)
 C231(-0.002654) C232(-0.002356) C233(0.001219) C234(-0.000649) C235(0.005229)
 C236(0.010214) C237(0.00439) C238(-0.003006) C239(-0.000488) C240(-0.00298)
 C241(-0.013869) C242(0.000326) C243(0.015658) C244(0.011405) C245(-0.00279)
 C246(0.001571) C247(0.004551) C248(-0.005688) C249(-0.002005) C250(0.001327)
 C251(0.008478) C252(-0.005688) C253(0.00642) C254(0.012732) C255(-0.004713)
 C256(-0.008478) C257(-0.001273) C258(0.003088) C259(-0.002059) C260(-0.002166)
 C261(-0.007747) C262(-0.010537) C263(-0.004659) C264(-0.002546) C265(0.001191)
 C266(-0.006394) C267(-0.005663) C268(-0.000542) C269(-0.002356) C270(-
 0.003088) C271(-0.002898) C272(0.000082) C273(-0.004279) C274(-0.007015) C275(-
 0.002302) C276(-0.000434) C277(-0.017337) C278(-0.015278) C279(-0.029391)
 C280(-0.030338) C281(-0.024703) C282(-0.017688) C283(-0.003956) C284(-
 0.001789) C285(0.000431) C286(0.00222) C287(0.006664) C288(0.005498) C289(-
 0.004849) C290(-0.004117) C291(-0.004713) C292(-0.004741) C293(0.001245)
 C294(0.003981) C295(0.005932) C296(0.012596) C297(0.017986) C298(0.013517)
 C299(0.001707) C300(0.000244) C301(-0.002844) C302(-0.001327) C303(0.001761)
 C304(0.003766) C305(0.004253) C306(-0.007449) C307(-0.00539) C308(-0.000488)
 C309(-0.004713) C310(-0.005688) C311(0.006664) C312(-0.00222) C313(-0.004225)
 C314(0.003576) C315(0.001815) C316(0.001707) C317(0.004741) C318(-0.000649)
 C319(0.000922) C320(-0.000839) C321(0.001219) C322(-0.002898) C323(-0.00883)
 C324(0.00038) C325(-0.001381) C326(-0.009669) C327(-0.003196) C328(-0.007015)
 C329(0.004849) C330(0.004795) C331(0.006068) C332(-0.01365) C333(-0.010075)
 C334(0.001951) C335(-0.022021) C336(-0.017118) C337(-0.001083) C338(0.008424)
 C339(0.000244) C340(0.00642) C341(0.006502) C342(-0.001435) C343(0.000922)
 C344(0) C345(-0.002356) C346(-0.003981) C347(-0.005444) C348(-0.009156) C349(-
 0.009264) C350(0.001761) C351(0.000814) C352(0.001599) C353(0.013219)
 C354(0.010375) C355(0.006312) C356(0.002005) C357(0.001571) C358(0.005337)
 C359(0.006854) C360(0.00577) C361(-0.002546) C362(-0.001029) C363(0.001761)
 C364(-0.002356) C365(-0.001435) C366(-0.003196) C367(-0.001219) C368(-
 0.001029) C369(0.001029) C370(0.001815) C371(0.004415) C372(-0.001327) C373(-
 0.00623) C374(-0.001571) C375(0.001327) C376(0.002302) C377(0.010239)
 C378(0.015332) C379(0.007531) C380(0.004849) C381(0.001029) C382(0.010103)
 C383(0.005742) C384(0.012269) C385(0.020396) C386(0.015088) C387(0.010781)
 C388(0.004225) C389(0.006527) C390(-0.002141) C391(0.005498) C392(0.007503)
 C393(0.002654) C394(0.01422) C395(0.016253) C396(0.032669) C397(0.019421)
 C398(0.016494) C399(0.015709) C400(0.003249) C401(0.003196) C402(0.007908)
 C403(0.010211) C404(0.006176) C405(0.006284) C406(0.005147) C407(-0.000488)
 C408(0.001083) C409(0.004415) C410(0.009508) C411(0.008804) C412(0.006664)
 C413(-0.002249) C414(-0.016713) C415(-0.024703) C416(-0.023566) C417(-
 0.008181) C418(-0.00623) Cu1(-0.000785) Cu2(0.000785) Cu3(0.000488)
 Cu4(0.000244) Cu5(0.001273) Cu6(0.000488) Cu7(-0.001761) Cu8(0.000785) Cu9(0)
 Cu10(0.001273) Cu11(0.002059) Cu12(0.001815) F1(0.011269) F2(-0.054882)
 F3(0.070458) F4(-0.049844) F5(-0.014736) F6(-0.011189) F7(0.143574)
 F8(0.078015) F9(0.058718) F10(-0.04445) F11(-0.119703) F12(-0.12276)
 F13(0.011107) F14(0.000462) F15(-0.001625) F16(0.082075) N1(0.004279)
 N2(0.006825) N3(-0.003224) N4(0.000298) N5(0.006068) N6(0.00038) N7(0.000272)
 N8(0.00038) O1(-0.02235) O2(0.011728) O3(-0.00382) O4(0.001489) O5(0.003522)
 O6(-0.002762) O7(0.004551) O8(-0.021045) P1(-0.002302) P2(0.0026) P3(0) P4(-
 0.001083) P5(-0.000542) P6(-0.000785) P7(0.001815) P8(0.002302) P9(0.002546)
 P10(0.00279) P11(-0.001029) P12(-0.001029) P13(0.001571) P14(0.002844) P15(-
 0.002302) P16(-0.002195) P17(-0.000244) P18(-0.001029) P19(0.000732)
 P20(0.001517) P21(0.001029) P22(0.003629) P23(0.002898) P24(0.001327)
 Fixed U13: B1(-0.097119) B2(-0.034303) B3(0.018683) B4(0.002949) C1(-0.00095)
 C2(0.003113) C3(0.004143) C4(0.000865) C5(0.002436) C6(0.001406) C7(-0.000599)
 C8(-0.000111) C67A(0.0049) C9(-0.005124) C10(0.012564) C11(0.012076)
 C12(0.013863) C13(0.005736) C14(0.003136) C15(0.003326) C16(0.000323)
 C17(0.000079) C18(-0.001682) C19(0.004006) C20(0.007148) C21(-0.000111)
 C22(0.001406) C23(0.00165) C24(0.003573) C25(-0.004852) C26(-0.000383) C27(-
 0.006344) C28(-0.023408) C29(-0.014306) C30(-0.008428) C31(0.002626)
 C32(0.001406) C33(0.003221) C34(-0.001492) C35(-0.005799) C36(-0.002711) C37(-
 0.002521) C38(0.004006) C39(0.009802) C40(-0.001222) C41(-0.002008)
 C42(0.003221) C43(0.003167) C44(0.003573) C45(0.010642) C46(0.013945)
 C47(0.000915) C48(-0.004744) C49(0.00108) C50(0.003465) C51(-0.002549)
 C52(0.000295) C53(0.005631) C54(-0.001602) C55(-0.004852) C56(-0.002169) C57(-
 0.000545) C58(-0.006803) C59(-0.014632) C60(-0.010759) C61(-0.003335)
 C62(0.00406) C63(-0.002008) C64(-0.002578) C65(0.010613) C66(0.009368)
 C67(0.000323) C68(0.007934) C69(0.000295) C70(-0.000168) C71(0.011452)
 C72(0.013593) C73(0.000269) C74(0.001704) C75(0.006987) C76(0.005713)
 C77(0.00704) C78(0.005226) C79(0.001406) C80(0.003221) C81(0.002002)
 C82(0.013134) C83(0.010154) C84(0.003816) C85(0.000728) C86(0.00666)
 C87(0.005549) C88(0.001242) C89(0.008637) C90(0.0127) C91(-0.000165)
 C92(0.002382) C93(-0.00393) C94(-0.003686) C95(-0.004228) C96(-0.001926) C97(-
 0.000165) C98(0.00184) C99(0.000675) C100(-0.000545) C101(0.005197)
 C102(0.000485) C103(-0.00114) C104(-0.003794) C105(0.000919) C106(0.003221)
 C107(0.000538) C108(0.006173) C109(0.002436) C110(0.001026) C111(0.005577)
 C112(0.00406) C113(0.004602) C114(-0.001412) C115(0.008447) C116(0.014461)
 C117(0.007392) C118(0.005875) C119(0.004684) C120(0.00184) C121(0.003411)
 C122(0.002489) C123(-0.004228) C124(0.003465) C125(-0.000706) C126(0.001894)
 C127(0.002489) C128(0.009315) C129(0.003677) C130(-0.001552) C131(0.015595)
 C132(0.001077) C133(-0.009568) C134(-0.003579) C135(-0.007208) C136(-0.016608)
 C137(-0.015851) C138(-0.007075) C139(-0.000383) C140(-0.001194) C141(0.006144)
 C142(0.007525) C143(0.005441) C144(0.008095) C145(0.004114) C146(-0.000111)
 C147(-0.002413) C148(-0.004526) C149(-0.006233) C150(-0.012409) C151(-0.01715)
 C152(-0.003823) C153(-0.008671) C154(-0.003987) C155(-0.007104) C156(-
 0.028773) C157(-0.008022) C158(-0.005584) C159(-0.002306) C160(-0.005584)
 C161(-0.013115) C162(-0.005153) C163(0.007633) C164(0.001973) C165(-0.00458)
 C166(-0.01593) C167(-0.021077) C168(-0.004472) C169(0.008665) C170(0.002436)
 C171(-0.000896) C172(0.003167) C173(-0.003199) C174(-0.008048) C175(-0.002306)
 C176(0.00089) C177(-0.002847) C178(-0.004092) C179(0.000865) C180(-0.001818)
 C181(0.009207) C182(0.011753) C183(0.006363) C184(-0.001492) C185(0.005197)
 C186(0.004466) C187(-0.007588) C188(0.004953) C189(0.007148) C190(0.007284)
 C191(0.004982) C192(0.003465) C193(0.013026) C194(0.023589) C195(0.009261)
 C196(0.000567) C73A(0.004953) C197(0.001596) C198(0.002733) C199(0.003275)
 C200(0.002436) C201(-0.003443) C202(-0.002711) C203(-0.00076) C204(-0.005203)
 C205(-0.003876) C206(-0.002467) C207(0.000187) C208(-0.002467) C209(0.001704)
 C210(0.000133) C211(-0.000165) C212(0.000538) C213(0.004114) C214(-0.000652)
 C215(0.00165) C216(0.004792) C217(0.004738) C218(0.002977) C219(0.003329)
 C220(0.006578) C221(0.013378) C222(0.00425) C223(0.004304) C224(0.002192)
 C225(-0.001004) C226(0.006743) C227(-0.001872) C228(-0.000355) C229(0.003221)
 C230(-0.004472) C231(0.000079) C232(0.002299) C233(0.002597) C234(0.002407)
 C235(0.002027) C236(0.001105) C237(0.008852) C238(0.006686) C239(0.001245)
 C240(-0.001682) C241(-0.001628) C242(0.001216) C243(0.001812) C244(-0.000896)
 C245(0.003655) C246(0.000323) C247(0.007338) C248(0.001542) C249(-0.004336)
 C250(0.000323) C251(0.000865) C252(0.002382) C253(0.011265) C254(0.019851)
 C255(0.018958) C256(0.003411) C257(0.004738) C258(-0.001979) C259(0.009207)
 C260(0.002895) C261(0.001675) C262(0.008339) C263(0.00509) C264(-0.000896)
 C265(-0.002062) C266(0.003193) C267(0.007392) C268(0.01568) C269(0.014759)
 C270(0.001406) C271(0.000538) C272(0.004276) C273(-0.003335) C274(-0.007994)
 C275(-0.002116) C276(0.001026) C277(-0.009565) C278(-0.01631) C279(-0.03175)
 C280(-0.009565) C281(0.005929) C282(-0.001574) C283(-0.018939) C284(-0.010651)
 C285(-0.022246) C286(-0.034328) C287(-0.026011) C288(-0.024412) C289(-
 0.001384) C290(-0.002901) C291(-0.00653) C292(-0.01295) C293(-0.013764) C294(-
 0.006721) C295(-0.00374) C296(0.000972) C297(0.006417) C298(-0.011218) C299(-
 0.006993) C300(-0.002008) C301(0.006743) C302(-0.001682) C303(-0.001926) C304(-
 0.002847) C305(-0.011515) C306(-0.007886) C307(-0.001574) C308(0.001596)
 C309(0.000782) C310(0.00731) C311(0.008719) C312(0.004222) C313(0.005143)
 C314(-0.001682) C315(0.001948) C316(0.001704) C317(-0.00515) C318(-0.003281)
 C319(0.005387) C320(-0.002306) C321(-0.001086) C322(0.007636) C323(0.009938)
 C324(0.003383) C325(-0.002252) C326(0.004412) C327(0.010832) C328(0.00769)
 C329(0.00165) C330(-0.002955) C331(-0.00374) C332(0.010993) C333(0.016573)
 C334(0.00165) C335(0.012349) C336(0.011861) C337(-0.000842) C338(-0.005935)
 C339(-0.002847) C340(-0.002413) C341(-0.013384) C342(-0.012979) C343(-
 0.002793) C344(-0.001574) C345(-0.002496) C346(-0.00469) C347(-0.004773)
 C348(0.003003) C349(0.006714) C350(-0.000652) C351(-0.001685) C352(-0.001333)
 C353(0.005007) C354(0.000836) C355(0.000241) C356(0.000811) C357(-0.002521)
 C358(0.002246) C359(-0.000789) C360(-0.011028) C361(-0.009213) C362(-0.002955)
 C363(0.001299) C364(0.000567) C365(0.000919) C366(-0.000706) C367(-0.00737)
 C368(-0.000165) C369(-0.003253) C370(0.00165) C371(-0.000165) C372(-0.005799)
 C373(-0.006477) C374(-0.002467) C375(0.000621) C376(-0.000842) C377(0.001378)
 C378(0.00452) C379(0.000836) C380(0.002246) C381(-0.000652) C382(0.003953)
 C383(0.001758) C384(0.009124) C385(0.011861) C386(0.007148) C387(0.002246)
 C388(-0.000165) C389(0.007392) C390(0.0075) C391(0.000051) C392(0.008285)
 C393(0.00769) C394(-0.002901) C395(-0.004852) C396(-0.01631) C397(-0.004744)
 C398(0.00609) C399(0.005387) C400(0.002299) C401(-0.004608) C402(-0.008374)
 C403(0.000266) C404(-0.005666) C405(-0.001466) C406(-0.008589) C407(-0.000247)
 C408(-0.006125) C409(-0.008022) C410(-0.00629) C411(-0.011544) C412(-0.005827)
 C413(-0.020969) C414(-0.008808) C415(-0.026442) C416(-0.041992) C417(-
 0.009922) C418(-0.006264) Cu1(-0.000516) Cu2(-0.000516) Cu3(-0.000516) Cu4(-
 0.002277) Cu5(-0.001004) Cu6(-0.002765) Cu7(-0.002033) Cu8(-0.000706) Cu9(-
 0.000462) Cu10(-0.00458) Cu11(-0.002819) Cu12(-0.002819) F1(-0.011139) F2(-
 0.043807) F3(0.046059) F4(-0.070544) F5(-0.006264) F6(0.010952) F7(-0.190858)
 F8(-0.042619) F9(-0.064903) F10(0.08517) F11(-0.042319) F12(0.003282)
 F13(0.017004) F14(-0.022578) F15(0.073287) F16(-0.0379) N1(0.000728)
 N2(0.002733) N3(0.003329) N4(-0.001926) N5(0.001948) N6(0.003275) N7(-
 0.000573) N8(0.001894) O1(-0.098392) O2(0.008285) O3(0.002299) O4(-0.003119)
 O5(-0.000057) O6(-0.001251) O7(-0.000301) O8(0.014163) P1(0.000513)
 P2(0.002328) P3(-0.001004) P4(0.000269) P5(0.000079) P6(-0.001004)
 P7(0.000567) P8(-0.00095) P9(-0.00355) P10(-0.001736) P11(0.000269) P12(-
 0.000516) P13(-0.000028) P14(0.002328) P15(0.000865) P16(-0.006964) P17(-
 0.001004) P18(-0.000218) P19(-0.00095) P20(-0.000516) P21(-0.004092) P22(-
 0.001004) P23(-0.003306) P24(-0.007072)
 Fixed U22: B1(0.044) B2(0.143) B3(0.255) B4(0.038) C1(0.025) C2(0.028)
 C3(0.032) C4(0.032) C5(0.028) C6(0.034) C7(0.038) C8(0.034) C67A(0.038)
 C9(0.051) C10(0.05) C11(0.055) C12(0.061) C13(0.063) C14(0.072) C15(0.071)
 C16(0.03) C17(0.032) C18(0.031) C19(0.036) C20(0.031) C21(0.033) C22(0.034)
 C23(0.034) C24(0.032) C25(0.032) C26(0.037) C27(0.043) C28(0.045) C29(0.046)
 C30(0.04) C31(0.034) C32(0.037) C33(0.048) C34(0.056) C35(0.048) C36(0.038)
 C37(0.025) C38(0.03) C39(0.035) C40(0.028) C41(0.026) C42(0.027) C43(0.03)
 C44(0.028) C45(0.036) C46(0.037) C47(0.041) C48(0.044) C49(0.037) C50(0.034)
 C51(0.053) C52(0.062) C53(0.059) C54(0.054) C55(0.041) C56(0.031) C57(0.042)
 C58(0.043) C59(0.047) C60(0.05) C61(0.04) C62(0.031) C63(0.037) C64(0.034)
 C65(0.035) C66(0.043) C67(0.04) C68(0.032) C69(0.043) C70(0.044) C71(0.04)
 C72(0.042) C73(0.035) C74(0.038) C75(0.046) C76(0.051) C77(0.043) C78(0.036)
 C79(0.03) C80(0.042) C81(0.05) C82(0.055) C83(0.057) C84(0.045) C85(0.029)
 C86(0.033) C87(0.034) C88(0.029) C89(0.034) C90(0.033) C91(0.029) C92(0.043)
 C93(0.044) C94(0.063) C95(0.074) C96(0.065) C97(0.046) C98(0.033) C99(0.044)
 C100(0.065) C101(0.056) C102(0.053) C103(0.04) C104(0.032) C105(0.03)
 C106(0.029) C107(0.039) C108(0.04) C109(0.03) C110(0.029) C111(0.038)
 C112(0.023) C113(0.027) C114(0.049) C115(0.056) C116(0.044) C117(0.036)
 C118(0.032) C119(0.028) C120(0.026) C121(0.021) C122(0.028) C123(0.025)
 C124(0.023) C125(0.029) C126(0.027) C127(0.026) C128(0.028) C129(0.073)
 C130(0.073) C131(0.06) C132(0.059) C133(0.053) C134(0.026) C135(0.034)
 C136(0.041) C137(0.037) C138(0.033) C139(0.031) C140(0.032) C141(0.041)
 C142(0.049) C143(0.048) C144(0.038) C145(0.036) C146(0.028) C147(0.036)
 C148(0.038) C149(0.054) C150(0.061) C151(0.048) C152(0.038) C153(0.029)
 C154(0.036) C155(0.039) C156(0.043) C157(0.055) C158(0.039) C159(0.028)
 C160(0.034) C161(0.036) C162(0.035) C163(0.045) C164(0.042) C165(0.031)
 C166(0.042) C167(0.05) C168(0.054) C169(0.051) C170(0.04) C171(0.028)
 C172(0.031) C173(0.034) C174(0.035) C175(0.033) C176(0.04) C177(0.036)
 C178(0.038) C179(0.042) C180(0.051) C181(0.074) C182(0.072) C183(0.053)
 C184(0.027) C185(0.034) C186(0.033) C187(0.025) C188(0.041) C189(0.034)
 C190(0.031) C191(0.046) C192(0.054) C193(0.06) C194(0.065) C195(0.047)
 C196(0.029) C73A(0.034) C197(0.03) C198(0.033) C199(0.043) C200(0.044)
 C201(0.042) C202(0.039) C203(0.039) C204(0.039) C205(0.049) C206(0.059)
 C207(0.054) C208(0.043) C209(0.024) C210(0.026) C211(0.03) C212(0.039)
 C213(0.042) C214(0.028) C215(0.029) C216(0.034) C217(0.026) C218(0.025)
 C219(0.035) C220(0.043) C221(0.034) C222(0.029) C223(0.026) C224(0.024)
 C225(0.025) C226(0.025) C227(0.025) C228(0.026) C229(0.022) C230(0.028)
 C231(0.03) C232(0.03) C233(0.033) C234(0.035) C235(0.043) C236(0.05)
 C237(0.061) C238(0.044) C239(0.055) C240(0.059) C241(0.078) C242(0.1)
 C243(0.08) C244(0.062) C245(0.027) C246(0.029) C247(0.037) C248(0.04)
 C249(0.044) C250(0.039) C251(0.022) C252(0.021) C253(0.044) C254(0.061)
 C255(0.049) C256(0.043) C257(0.034) C258(0.021) C259(0.029) C260(0.026)
 C261(0.022) C262(0.035) C263(0.031) C264(0.036) C265(0.043) C266(0.055)
 C267(0.073) C268(0.068) C269(0.051) C270(0.03) C271(0.034) C272(0.038)
 C273(0.034) C274(0.04) C275(0.039) C276(0.029) C277(0.041) C278(0.055)
 C279(0.068) C280(0.068) C281(0.063) C282(0.049) C283(0.032) C284(0.044)
 C285(0.048) C286(0.039) C287(0.044) C288(0.037) C289(0.033) C290(0.041)
 C291(0.063) C292(0.07) C293(0.056) C294(0.045) C295(0.023) C296(0.033)
 C297(0.038) C298(0.032) C299(0.032) C300(0.031) C301(0.029) C302(0.025)
 C303(0.028) C304(0.033) C305(0.027) C306(0.025) C307(0.03) C308(0.033)
 C309(0.036) C310(0.046) C311(0.043) C312(0.04) C313(0.031) C314(0.026)
 C315(0.031) C316(0.025) C317(0.033) C318(0.042) C319(0.031) C320(0.026)
 C321(0.029) C322(0.032) C323(0.039) C324(0.047) C325(0.053) C326(0.04)
 C327(0.04) C328(0.037) C329(0.031) C330(0.032) C331(0.034) C332(0.06)
 C333(0.059) C334(0.029) C335(0.053) C336(0.049) C337(0.03) C338(0.03)
 C339(0.031) C340(0.04) C341(0.046) C342(0.041) C343(0.037) C344(0.033)
 C345(0.034) C346(0.043) C347(0.04) C348(0.044) C349(0.045) C350(0.043)
 C351(0.057) C352(0.071) C353(0.066) C354(0.049) C355(0.048) C356(0.033)
 C357(0.029) C358(0.029) C359(0.038) C360(0.032) C361(0.03) C362(0.031)
 C363(0.031) C364(0.031) C365(0.044) C366(0.053) C367(0.046) C368(0.034)
 C369(0.036) C370(0.037) C371(0.053) C372(0.052) C373(0.046) C374(0.037)
 C375(0.03) C376(0.042) C377(0.051) C378(0.055) C379(0.047) C380(0.037)
 C381(0.028) C382(0.035) C383(0.045) C384(0.06) C385(0.057) C386(0.06)
 C387(0.058) C388(0.031) C389(0.037) C390(0.038) C391(0.028) C392(0.036)
 C393(0.036) C394(0.082) C395(0.104) C396(0.129) C397(0.121) C398(0.119)
 C399(0.093) C400(0.034) C401(0.046) C402(0.046) C403(0.041) C404(0.046)
 C405(0.04) C406(0.042) C407(0.031) C408(0.039) C409(0.037) C410(0.039)
 C411(0.052) C412(0.045) C413(0.036) C414(0.049) C415(0.054) C416(0.061)
 C417(0.06) C418(0.051) Cu1(0.024) Cu2(0.025) Cu3(0.026) Cu4(0.026) Cu5(0.024)
 Cu6(0.024) Cu7(0.022) Cu8(0.02) Cu9(0.021) Cu10(0.026) Cu11(0.023) Cu12(0.029)
 F1(0.056) F2(0.124) F3(0.192) F4(0.079) F5(0.099) F6(0.217) F7(0.211) F8(0.25)
 F9(0.316) F10(0.22) F11(0.319) F12(0.209) F13(0.051) F14(0.058) F15(0.052)
 F16(0.112) N1(0.03) N2(0.034) N3(0.035) N4(0.025) N5(0.032) N6(0.021)
 N7(0.037) N8(0.03) O1(0.063) O2(0.039) O3(0.031) O4(0.038) O5(0.034) O6(0.037)
 O7(0.034) O8(0.054) P1(0.023) P2(0.027) P3(0.028) P4(0.029) P5(0.027)
 P6(0.027) P7(0.023) P8(0.023) P9(0.027) P10(0.028) P11(0.022) P12(0.026)
 P13(0.027) P14(0.019) P15(0.023) P16(0.028) P17(0.02) P18(0.02) P19(0.031)
 P20(0.024) P21(0.023) P22(0.027) P23(0.039) P24(0.028)
 Fixed U23: B1(0.017) B2(-0.042) B3(0.069) B4(-0.004) C1(0.002) C2(-0.001)
 C3(0) C4(0.004) C5(0.002) C6(0.005) C7(0.008) C8(0.008) C67A(0.004) C9(0.017)
 C10(0.019) C11(0.009) C12(0.019) C13(0.027) C14(0.03) C15(0.032) C16(0.003)
 C17(0) C18(0.008) C19(0.004) C20(0.007) C21(0.006) C22(0.005) C23(0.003)
 C24(0.002) C25(0.007) C26(0.008) C27(0.006) C28(0.015) C29(0.01) C30(0.011)
 C31(0) C32(0.004) C33(0.013) C34(0.006) C35(0.001) C36(0.003) C37(0)
 C38(0.002) C39(0.008) C40(0.005) C41(-0.002) C42(-0.001) C43(0) C44(0.004)
 C45(0) C46(0.001) C47(0.01) C48(0.013) C49(0.007) C50(0.001) C51(0.015)
 C52(0.016) C53(0.003) C54(0) C55(0.004) C56(0.002) C57(0.009) C58(0.013)
 C59(0.008) C60(0.005) C61(0.003) C62(0) C63(0) C64(-0.003) C65(0.007)
 C66(0.005) C67(-0.002) C68(-0.008) C69(-0.01) C70(-0.013) C71(-0.005)
 C72(0.003) C73(-0.004) C74(-0.002) C75(0.001) C76(-0.006) C77(-0.008) C78(-
 0.007) C79(-0.007) C80(-0.001) C81(0.001) C82(-0.005) C83(-0.01) C84(-0.003)
 C85(-0.005) C86(-0.004) C87(-0.01) C88(-0.003) C89(0.002) C90(-0.004)
 C91(0.001) C92(0) C93(0.002) C94(0.008) C95(-0.002) C96(-0.005) C97(-0.002)
 C98(-0.001) C99(-0.002) C100(0.001) C101(0.009) C102(0.013) C103(0.005) C104(-
 0.001) C105(-0.001) C106(0.002) C107(0.01) C108(0.009) C109(0.005) C110(0.01)
 C111(0.003) C112(0.003) C113(0.009) C114(0.016) C115(0.015) C116(0.008)
 C117(0.003) C118(0.002) C119(0.002) C120(-0.002) C121(-0.003) C122(0.003)
 C123(0.002) C124(-0.001) C125(-0.001) C126(0.002) C127(0) C128(0.008)
 C129(0.031) C130(0.04) C131(0.034) C132(0.019) C133(0.024) C134(0.01)
 C135(0.007) C136(0.02) C137(0.017) C138(0.011) C139(0.007) C140(0.001)
 C141(0.011) C142(0.004) C143(0.003) C144(0.012) C145(0.002) C146(-0.001) C147(-
 0.008) C148(-0.002) C149(-0.001) C150(-0.008) C151(-0.017) C152(-0.011)
 C153(0.004) C154(0.007) C155(0.014) C156(0.02) C157(0.013) C158(0.003) C159(-
 0.006) C160(-0.011) C161(-0.014) C162(-0.009) C163(-0.003) C164(-0.005) C165(-
 0.004) C166(-0.007) C167(-0.008) C168(-0.002) C169(0.007) C170(0.003) C171(-
 0.004) C172(-0.003) C173(-0.005) C174(-0.003) C175(0.004) C176(0.006)
 C177(0.003) C178(-0.008) C179(-0.01) C180(-0.024) C181(-0.018) C182(-0.001)
 C183(0.001) C184(-0.001) C185(0.003) C186(0.008) C187(0) C188(0.002)
 C189(0.004) C190(0.002) C191(0) C192(0.001) C193(0.01) C194(0.013) C195(0.005)
 C196(-0.002) C73A(-0.003) C197(0.001) C198(0.003) C199(0.01) C200(0.004) C201(-
 0.004) C202(-0.001) C203(0) C204(-0.002) C205(-0.006) C206(0.002) C207(0.009)
 C208(0.005) C209(0.001) C210(0.001) C211(0.002) C212(-0.012) C213(-0.009)
 C214(-0.002) C215(-0.002) C216(-0.001) C217(-0.001) C218(-0.002) C219(-0.011)
 C220(-0.008) C221(-0.009) C222(-0.002) C223(-0.003) C224(-0.004) C225(-0.004)
 C226(-0.004) C227(-0.005) C228(-0.006) C229(-0.002) C230(-0.002) C231(-0.006)
 C232(-0.003) C233(-0.005) C234(-0.01) C235(-0.013) C236(-0.025) C237(-0.018)
 C238(-0.013) C239(0.002) C240(0.008) C241(0.002) C242(-0.014) C243(-0.022)
 C244(-0.013) C245(0.003) C246(0.002) C247(-0.006) C248(-0.002) C249(0.004)
 C250(0.003) C251(-0.001) C252(-0.002) C253(-0.001) C254(-0.01) C255(-0.006)
 C256(0.001) C257(0.001) C258(0) C259(0) C260(-0.008) C261(-0.002) C262(0.001)
 C263(-0.002) C264(0.002) C265(0.012) C266(0.022) C267(0.019) C268(-0.002)
 C269(-0.003) C270(0) C271(-0.005) C272(-0.013) C273(-0.012) C274(-0.005)
 C275(0.001) C276(0.006) C277(0.012) C278(0.012) C279(0.015) C280(0.002)
 C281(0) C282(0.005) C283(0.012) C284(0.02) C285(0.032) C286(0.012) C287(-
 0.002) C288(0.007) C289(0.003) C290(0) C291(-0.006) C292(0.011) C293(0.016)
 C294(0.009) C295(0.001) C296(-0.001) C297(-0.002) C298(-0.009) C299(-0.007)
 C300(-0.001) C301(-0.001) C302(-0.003) C303(-0.003) C304(-0.007) C305(-0.009)
 C306(0.001) C307(0.001) C308(0.002) C309(-0.006) C310(-0.002) C311(-0.002)
 C312(-0.012) C313(-0.008) C314(-0.002) C315(0.001) C316(-0.007) C317(-0.011)
 C318(-0.01) C319(-0.008) C320(-0.005) C321(-0.005) C322(-0.005) C323(-0.006)
 C324(-0.01) C325(-0.007) C326(-0.011) C327(-0.008) C328(-0.005) C329(-0.003)
 C330(-0.007) C331(-0.008) C332(-0.02) C333(-0.022) C334(-0.008) C335(-0.011)
 C336(-0.01) C337(-0.004) C338(-0.005) C339(-0.001) C340(-0.001) C341(-0.014)
 C342(-0.011) C343(-0.008) C344(0) C345(-0.003) C346(-0.009) C347(-0.003)
 C348(0.008) C349(0) C350(-0.003) C351(-0.016) C352(-0.015) C353(-0.012) C354(-
 0.013) C355(-0.009) C356(-0.004) C357(0.002) C358(-0.005) C359(-0.007) C360(-
 0.011) C361(0.002) C362(0) C363(-0.003) C364(-0.003) C365(-0.011) C366(-0.008)
 C367(0.005) C368(0) C369(0) C370(0.001) C371(0.003) C372(-0.003) C373(-0.004)
 C374(-0.002) C375(0.003) C376(-0.001) C377(-0.004) C378(-0.008) C379(-0.014)
 C380(-0.003) C381(0) C382(0.005) C383(0.006) C384(0.013) C385(0.005) C386(-
 0.007) C387(-0.002) C388(0.008) C389(0.007) C390(0.013) C391(0.007)
 C392(0.003) C393(0.006) C394(0.005) C395(-0.016) C396(-0.02) C397(0.009)
 C398(0.021) C399(0.02) C400(0.012) C401(0.008) C402(0.014) C403(0.013) C404(0)
 C405(0.008) C406(0) C407(0.002) C408(0.004) C409(0.003) C410(-0.001) C411(-
 0.015) C412(-0.002) C413(0.005) C414(0.001) C415(0) C416(0.008) C417(0.004)
 C418(-0.004) Cu1(-0.001) Cu2(0.001) Cu3(-0.002) Cu4(-0.001) Cu5(-0.001) Cu6(-
 0.002) Cu7(0.003) Cu8(0.001) Cu9(0) Cu10(-0.001) Cu11(0) Cu12(0.001) F1(-
 0.004) F2(0.052) F3(-0.061) F4(0.044) F5(0.014) F6(0.029) F7(-0.154) F8(-
 0.054) F9(0.08) F10(0.005) F11(0.073) F12(0.018) F13(-0.016) F14(-0.023) F15(-
 0.006) F16(-0.02) N1(0.012) N2(0.01) N3(0.009) N4(0.003) N5(-0.008) N6(-0.01)
 N7(-0.018) N8(-0.01) O1(0.041) O2(0.011) O3(0.003) O4(0.015) O5(-0.006) O6(-
 0.014) O7(-0.006) O8(-0.015) P1(0.001) P2(0.002) P3(0) P4(-0.004) P5(-0.002)
 P6(-0.001) P7(0.001) P8(-0.001) P9(-0.002) P10(-0.003) P11(0) P12(0)
 P13(0.002) P14(0.001) P15(0.001) P16(0.009) P17(0.001) P18(0) P19(-0.003) P20(-
 0.002) P21(0) P22(0.002) P23(0.005) P24(0.003)
 Fixed U33: B1(0.145) B2(0.128) B3(0.088) B4(0.047) C1(0.025) C2(0.021)
 C3(0.021) C4(0.026) C5(0.028) C6(0.028) C7(0.032) C8(0.03) C67A(0.039)
 C9(0.059) C10(0.054) C11(0.056) C12(0.074) C13(0.082) C14(0.08) C15(0.075)
 C16(0.024) C17(0.025) C18(0.028) C19(0.03) C20(0.034) C21(0.03) C22(0.028)
 C23(0.027) C24(0.036) C25(0.041) C26(0.048) C27(0.064) C28(0.058) C29(0.046)
 C30(0.043) C31(0.023) C32(0.028) C33(0.029) C34(0.023) C35(0.028) C36(0.028)
 C37(0.023) C38(0.03) C39(0.04) C40(0.043) C41(0.042) C42(0.029) C43(0.025)
 C44(0.036) C45(0.045) C46(0.061) C47(0.068) C48(0.049) C49(0.042) C50(0.028)
 C51(0.04) C52(0.041) C53(0.036) C54(0.053) C55(0.041) C56(0.03) C57(0.036)
 C58(0.049) C59(0.06) C60(0.061) C61(0.039) C62(0.034) C63(0.042) C64(0.057)
 C65(0.062) C66(0.046) C67(0.024) C68(0.035) C69(0.041) C70(0.064) C71(0.067)
 C72(0.054) C73(0.02) C74(0.031) C75(0.022) C76(0.023) C77(0.026) C78(0.025)
 C79(0.028) C80(0.029) C81(0.034) C82(0.039) C83(0.047) C84(0.035) C85(0.035)
 C86(0.036) C87(0.049) C88(0.054) C89(0.049) C90(0.045) C91(0.026) C92(0.024)
 C93(0.033) C94(0.032) C95(0.03) C96(0.029) C97(0.026) C98(0.022) C99(0.031)
 C100(0.036) C101(0.042) C102(0.036) C103(0.03) C104(0.024) C105(0.03)
 C106(0.029) C107(0.04) C108(0.038) C109(0.028) C110(0.038) C111(0.032)
 C112(0.034) C113(0.036) C114(0.048) C115(0.054) C116(0.042) C117(0.033)
 C118(0.035) C119(0.023) C120(0.022) C121(0.024) C122(0.032) C123(0.03)
 C124(0.028) C125(0.024) C126(0.026) C127(0.032) C128(0.042) C129(0.082)
 C130(0.095) C131(0.088) C132(0.08) C133(0.073) C134(0.04) C135(0.038)
 C136(0.047) C137(0.065) C138(0.067) C139(0.048) C140(0.026) C141(0.055)
 C142(0.062) C143(0.041) C144(0.047) C145(0.038) C146(0.03) C147(0.031)
 C148(0.027) C149(0.034) C150(0.034) C151(0.045) C152(0.041) C153(0.044)
 C154(0.067) C155(0.084) C156(0.08) C157(0.054) C158(0.044) C159(0.039)
 C160(0.044) C161(0.058) C162(0.076) C163(0.07) C164(0.051) C165(0.023)
 C166(0.04) C167(0.04) C168(0.031) C169(0.032) C170(0.028) C171(0.029)
 C172(0.025) C173(0.03) C174(0.033) C175(0.039) C176(0.047) C177(0.037)
 C178(0.021) C179(0.026) C180(0.037) C181(0.034) C182(0.032) C183(0.033)
 C184(0.023) C185(0.042) C186(0.045) C187(0.048) C188(0.043) C189(0.034)
 C190(0.025) C191(0.026) C192(0.028) C193(0.031) C194(0.051) C195(0.038)
 C196(0.023) C73A(0.043) C197(0.023) C198(0.031) C199(0.033) C200(0.028)
 C201(0.031) C202(0.028) C203(0.02) C204(0.034) C205(0.037) C206(0.027)
 C207(0.033) C208(0.027) C209(0.031) C210(0.029) C211(0.026) C212(0.04)
 C213(0.038) C214(0.028) C215(0.027) C216(0.031) C217(0.027) C218(0.03)
 C219(0.037) C220(0.049) C221(0.038) C222(0.029) C223(0.033) C224(0.029)
 C225(0.021) C226(0.023) C227(0.033) C228(0.031) C229(0.029) C230(0.031)
 C231(0.025) C232(0.037) C233(0.04) C234(0.045) C235(0.055) C236(0.063)
 C237(0.065) C238(0.057) C239(0.016) C240(0.028) C241(0.032) C242(0.033)
 C243(0.039) C244(0.029) C245(0.023) C246(0.024) C247(0.029) C248(0.019)
 C249(0.022) C250(0.024) C251(0.026) C252(0.024) C253(0.034) C254(0.041)
 C255(0.032) C256(0.024) C257(0.027) C258(0.025) C259(0.034) C260(0.043)
 C261(0.048) C262(0.046) C263(0.034) C264(0.029) C265(0.038) C266(0.046)
 C267(0.033) C268(0.037) C269(0.045) C270(0.028) C271(0.04) C272(0.05)
 C273(0.039) C274(0.037) C275(0.034) C276(0.038) C277(0.035) C278(0.05)
 C279(0.05) C280(0.035) C281(0.039) C282(0.036) C283(0.065) C284(0.069)
 C285(0.087) C286(0.107) C287(0.094) C288(0.079) C289(0.031) C290(0.033)
 C291(0.031) C292(0.032) C293(0.048) C294(0.036) C295(0.028) C296(0.034)
 C297(0.037) C298(0.046) C299(0.054) C300(0.042) C301(0.023) C302(0.028)
 C303(0.029) C304(0.037) C305(0.043) C306(0.045) C307(0.036) C308(0.023)
 C309(0.039) C310(0.046) C311(0.036) C312(0.046) C313(0.038) C314(0.028)
 C315(0.03) C316(0.031) C317(0.038) C318(0.043) C319(0.037) C320(0.039)
 C321(0.034) C322(0.032) C323(0.031) C324(0.041) C325(0.043) C326(0.041)
 C327(0.04) C328(0.036) C329(0.027) C330(0.029) C331(0.028) C332(0.052)
 C333(0.046) C334(0.027) C335(0.038) C336(0.04) C337(0.033) C338(0.037)
 C339(0.037) C340(0.031) C341(0.038) C342(0.049) C343(0.041) C344(0.036)
 C345(0.044) C346(0.053) C347(0.066) C348(0.051) C349(0.04) C350(0.028)
 C351(0.066) C352(0.073) C353(0.047) C354(0.043) C355(0.037) C356(0.022)
 C357(0.023) C358(0.033) C359(0.037) C360(0.041) C361(0.042) C362(0.029)
 C363(0.02) C364(0.023) C365(0.03) C366(0.024) C367(0.026) C368(0.026)
 C369(0.026) C370(0.027) C371(0.026) C372(0.028) C373(0.035) C374(0.027)
 C375(0.027) C376(0.033) C377(0.045) C378(0.049) C379(0.043) C380(0.033)
 C381(0.028) C382(0.026) C383(0.035) C384(0.047) C385(0.04) C386(0.034)
 C387(0.033) C388(0.026) C389(0.033) C390(0.041) C391(0.042) C392(0.042)
 C393(0.036) C394(0.033) C395(0.041) C396(0.05) C397(0.049) C398(0.051)
 C399(0.037) C400(0.037) C401(0.04) C402(0.047) C403(0.058) C404(0.057)
 C405(0.044) C406(0.031) C407(0.039) C408(0.042) C409(0.054) C410(0.068)
 C411(0.06) C412(0.045) C413(0.048) C414(0.053) C415(0.062) C416(0.092)
 C417(0.104) C418(0.089) Cu1(0.019) Cu2(0.019) Cu3(0.019) Cu4(0.022) Cu5(0.021)
 Cu6(0.024) Cu7(0.021) Cu8(0.024) Cu9(0.023) Cu10(0.023) Cu11(0.02) Cu12(0.02)
 F1(0.071) F2(0.091) F3(0.191) F4(0.112) F5(0.089) F6(0.221) F7(0.369)
 F8(0.141) F9(0.359) F10(0.229) F11(0.106) F12(0.282) F13(0.078) F14(0.177)
 F15(0.13) F16(0.071) N1(0.035) N2(0.031) N3(0.037) N4(0.029) N5(0.03)
 N6(0.033) N7(0.053) N8(0.026) O1(0.146) O2(0.042) O3(0.037) O4(0.055)
 O5(0.034) O6(0.06) O7(0.035) O8(0.039) P1(0.019) P2(0.02) P3(0.021) P4(0.02)
 P5(0.025) P6(0.021) P7(0.023) P8(0.025) P9(0.023) P10(0.024) P11(0.02)
 P12(0.019) P13(0.017) P14(0.02) P15(0.026) P16(0.037) P17(0.021) P18(0.022)
 P19(0.025) P20(0.019) P21(0.021) P22(0.021) P23(0.022) P24(0.029)
 Fixed Uiso: B1(0.098) B2(0.105) B3(0.137) B4(0.046) C1(0.025) C2(0.024)
 C3(0.027) C4(0.028) H4(0.034) C5(0.031) H5(0.038) C6(0.034) C7(0.034)
 H7(0.041) C8(0.031) H8(0.037) C67A(0.037) H67A(0.045) C9(0.06) C10(0.057)
 C11(0.067) H11(0.08) C12(0.078) H12(0.093) C13(0.079) H13(0.095) C14(0.078)
 H14(0.094) C15(0.072) H15(0.086) C16(0.026) C17(0.027) C18(0.03) C19(0.036)
 H19(0.043) C20(0.038) H20(0.045) C21(0.032) C22(0.033) H22(0.04) C23(0.032)
 H23(0.038) C24(0.038) C25(0.039) C26(0.045) H26(0.054) C27(0.053) H27(0.064)
 C28(0.055) H28(0.066) C29(0.054) H29(0.064) C30(0.047) H30(0.056) C31(0.027)
 C32(0.031) H32(0.037) C33(0.036) H33(0.043) C34(0.04) H34(0.048) C35(0.043)
 H35(0.051) C36(0.038) H36(0.045) C37(0.027) C38(0.032) H38(0.039) C39(0.04)
 H39(0.048) C40(0.041) H40(0.049) C41(0.038) H41(0.045) C42(0.03) H42(0.036)
 C43(0.028) H43A(0.034) H43B(0.034) C44(0.032) C45(0.041) H45(0.049) C46(0.05)
 H46(0.06) C47(0.054) H47(0.065) C48(0.054) H48(0.064) C49(0.043) H49(0.051)
 C50(0.03) C51(0.042) H51(0.05) C52(0.047) H52(0.056) C53(0.042) H53(0.05)
 C54(0.045) H54(0.054) C55(0.037) H55(0.044) C56(0.029) C57(0.035) H57(0.042)
 C58(0.046) H58(0.055) C59(0.049) H59(0.058) C60(0.047) H60(0.057) C61(0.034)
 H61(0.041) C62(0.029) C63(0.035) H63(0.042) C64(0.041) H64(0.049) C65(0.043)
 H65(0.052) C66(0.047) H66(0.056) C67(0.029) H67B(0.035) H67C(0.035) C68(0.031)
 C69(0.041) H69(0.05) C70(0.054) H70(0.065) C71(0.055) H71(0.066) C72(0.054)
 H72(0.065) C73(0.026) C74(0.034) H74(0.04) C75(0.036) H75(0.043) C76(0.037)
 H76(0.044) C77(0.034) H77(0.04) C78(0.029) H78(0.035) C79(0.028) C80(0.035)
 H80(0.042) C81(0.044) H81(0.052) C82(0.046) H82(0.055) C83(0.045) H83(0.054)
 C84(0.037) H84(0.045) C85(0.031) C86(0.036) H86(0.043) C87(0.044) H87(0.052)
 C88(0.046) H88(0.055) C89(0.048) H89(0.057) C90(0.041) H90(0.049) C91(0.027)
 H91A(0.032) H91B(0.032) C92(0.029) C93(0.036) H93(0.043) C94(0.043) H94(0.051)
 C95(0.043) H95(0.052) C96(0.041) H96(0.049) C97(0.034) H97(0.04) C98(0.026)
 C99(0.035) H99(0.042) C100(0.044) H100(0.053) C101(0.046) H101(0.055)
 C102(0.044) H102(0.053) C103(0.034) H103(0.04) C104(0.029) C105(0.029)
 C106(0.029) C107(0.039) H107(0.047) C108(0.038) H108(0.045) C109(0.029)
 C110(0.035) H110(0.042) C111(0.034) H111(0.041) C112(0.029) C113(0.033)
 C114(0.046) H114(0.056) C115(0.051) H115(0.061) C116(0.046) H116(0.055)
 C117(0.038) H117(0.045) C118(0.036) H118(0.043) C119(0.026) C120(0.024)
 C121(0.024) C122(0.029) H122(0.034) C123(0.029) H123(0.035) C124(0.025)
 C125(0.027) H125(0.032) C126(0.028) H126(0.034) C127(0.03) C128(0.035)
 C129(0.07) H129(0.084) C130(0.079) H130(0.094) C131(0.07) H131(0.084)
 C132(0.067) H132(0.08) C133(0.062) H133(0.074) C134(0.031) C135(0.036)
 H135(0.043) C136(0.048) H136(0.057) C137(0.048) H137(0.058) C138(0.049)
 H138(0.059) C139(0.039) H139(0.047) C140(0.027) C141(0.042) H141(0.051)
 C142(0.047) H142(0.056) C143(0.039) H143(0.046) C144(0.04) H144(0.048)
 C145(0.033) H145(0.04) C146(0.029) H14A(0.034) H14B(0.034) C147(0.032)
 C148(0.035) H148(0.042) C149(0.044) H149(0.053) C150(0.051) H150(0.061)
 C151(0.051) H151(0.061) C152(0.041) H152(0.049) C153(0.036) C154(0.05)
 H154(0.06) C155(0.062) H155(0.074) C156(0.068) H156(0.081) C157(0.058)
 H157(0.07) C158(0.045) H158(0.055) C159(0.032) C160(0.04) H160(0.047)
 C161(0.048) H161(0.057) C162(0.054) H162(0.065) C163(0.064) H163(0.076)
 C164(0.054) H164(0.064) C165(0.03) C166(0.043) H166(0.051) C167(0.051)
 H167(0.061) C168(0.054) H168(0.065) C169(0.048) H169(0.057) C170(0.038)
 H170(0.045) C171(0.027) H17A(0.032) H17B(0.032) C172(0.027) C173(0.031)
 H173(0.037) C174(0.036) H174(0.043) C175(0.039) H175(0.047) C176(0.041)
 H176(0.05) C177(0.034) H177(0.041) C178(0.028) C179(0.035) H179(0.042)
 C180(0.045) H180(0.053) C181(0.051) H181(0.061) C182(0.053) H182(0.064)
 C183(0.044) H183(0.053) C184(0.025) C185(0.036) H185(0.043) C186(0.04)
 H186(0.048) C187(0.039) H187(0.047) C188(0.04) H188(0.048) C189(0.033)
 H189(0.04) C190(0.028) C191(0.038) H191(0.046) C192(0.047) H192(0.057)
 C193(0.052) H193(0.063) C194(0.058) H194(0.069) C195(0.043) H195(0.052)
 C196(0.024) H196(0.029) C73A(0.043) H73A(0.051) C197(0.025) C198(0.033)
 H198(0.039) C199(0.04) H199(0.049) C200(0.039) H200(0.047) C201(0.037)
 H201(0.045) C202(0.03) H202(0.036) C203(0.026) C204(0.032) H204(0.039)
 C205(0.038) H205(0.045) C206(0.039) H206(0.046) C207(0.038) H207(0.046)
 C208(0.03) H208(0.036) C209(0.029) C210(0.028) C211(0.029) C212(0.038)
 H212(0.045) C213(0.037) H213(0.045) C214(0.03) C215(0.028) H215(0.034)
 C216(0.032) H216(0.039) C217(0.028) C218(0.03) C219(0.037) H219(0.045)
 C220(0.046) H220(0.055) C221(0.041) H221(0.049) C222(0.036) H222(0.044)
 C223(0.033) H223(0.04) C224(0.025) C225(0.025) C226(0.024) C227(0.029)
 H227(0.034) C228(0.027) H228(0.032) C229(0.026) C230(0.029) H230(0.035)
 C231(0.028) H231(0.034) C232(0.031) C233(0.033) C234(0.035) H234(0.042)
 C235(0.046) H235(0.055) C236(0.052) H236(0.063) C237(0.053) H237(0.064)
 C238(0.046) H238(0.055) C239(0.031) C240(0.039) H240(0.046) C241(0.046)
 H241(0.055) C242(0.051) H242(0.062) C243(0.051) H243(0.061) C244(0.039)
 H244(0.047) C245(0.024) C246(0.028) H246(0.034) C247(0.038) H247(0.045)
 C248(0.035) H248(0.043) C249(0.033) H249(0.039) C250(0.03) H250(0.036)
 C251(0.024) H25A(0.028) H25B(0.028) C252(0.027) C253(0.041) H253(0.049)
 C254(0.056) H254(0.067) C255(0.05) H255(0.06) C256(0.044) H256(0.052)
 C257(0.034) H257(0.041) C258(0.025) C259(0.035) H259(0.042) C260(0.039)
 H260(0.047) C261(0.039) H261(0.047) C262(0.043) H262(0.051) C263(0.035)
 H263(0.041) C264(0.028) C265(0.042) H265(0.05) C266(0.053) H266(0.063)
 C267(0.05) H267(0.06) C268(0.052) H268(0.063) C269(0.047) H269(0.056)
 C270(0.027) C271(0.034) H271(0.041) C272(0.042) H272(0.051) C273(0.039)
 H273(0.047) C274(0.039) H274(0.046) C275(0.032) H275(0.039) C276(0.03)
 H27A(0.036) H27B(0.036) C277(0.039) C278(0.05) H278(0.06) C279(0.061)
 H279(0.073) C280(0.06) H280(0.072) C281(0.053) H281(0.064) C282(0.042)
 H282(0.05) C283(0.043) C284(0.051) H284(0.062) C285(0.063) H285(0.075)
 C286(0.069) H286(0.083) C287(0.069) H287(0.083) C288(0.059) H288(0.071)
 C289(0.03) C290(0.036) H290(0.043) C291(0.049) H291(0.059) C292(0.055)
 H292(0.066) C293(0.055) H293(0.066) C294(0.043) H294(0.052) C295(0.029)
 C296(0.037) H296(0.044) C297(0.045) H297(0.054) C298(0.049) H298(0.059)
 C299(0.047) H299(0.056) C300(0.037) H300(0.045) C301(0.025) H30A(0.03)
 H30B(0.03) C302(0.025) C303(0.029) H303(0.034) C304(0.034) H304(0.041)
 C305(0.037) H305(0.044) C306(0.038) H306(0.045) C307(0.034) H307(0.041)
 C308(0.026) C309(0.035) H309(0.042) C310(0.039) H310(0.046) C311(0.036)
 H311(0.044) C312(0.04) H312(0.048) C313(0.033) H313(0.04) C314(0.027)
 C315(0.029) C316(0.029) C317(0.036) H317(0.043) C318(0.04) H318(0.048)
 C319(0.034) C320(0.034) H320(0.04) C321(0.031) H321(0.038) C322(0.034)
 C323(0.037) C324(0.045) H324(0.054) C325(0.049) H325(0.059) C326(0.045)
 H326(0.054) C327(0.042) H327(0.051) C328(0.039) H328(0.047) C329(0.029)
 C330(0.031) C331(0.033) C332(0.053) H332(0.063) C333(0.051) H333(0.061)
 C334(0.033) C335(0.051) H335(0.061) C336(0.052) H336(0.062) C337(0.034)
 C338(0.034) C339(0.036) H339(0.043) C340(0.041) H340(0.049) C341(0.044)
 H341(0.053) C342(0.045) H342(0.054) C343(0.038) H343(0.045) C344(0.032)
 C345(0.045) H345(0.053) C346(0.056) H346(0.067) C347(0.054) H347(0.065)
 C348(0.049) H348(0.058) C349(0.041) H349(0.05) C350(0.032) C351(0.051)
 H351(0.061) C352(0.058) H352(0.069) C353(0.049) H353(0.059) C354(0.044)
 H354(0.052) C355(0.038) H355(0.045) C356(0.025) H35A(0.031) H35B(0.031)
 C357(0.027) C358(0.033) H358(0.04) C359(0.043) H359(0.052) C360(0.043)
 H360(0.052) C361(0.04) H361(0.049) C362(0.033) H362(0.039) C363(0.025)
 C364(0.028) H364(0.033) C365(0.036) H365(0.043) C366(0.036) H366(0.043)
 C367(0.035) H367(0.041) C368(0.028) H368(0.034) C369(0.027) C370(0.028)
 H370(0.034) C371(0.035) H371(0.042) C372(0.035) H372(0.042) C373(0.036)
 H373(0.043) C374(0.032) H374(0.038) C375(0.028) C376(0.033) H376(0.04)
 C377(0.041) H377(0.05) C378(0.048) H378(0.058) C379(0.045) H379(0.054)
 C380(0.032) H380(0.039) C381(0.028) H38A(0.034) H38B(0.034) C382(0.032)
 C383(0.038) H383(0.045) C384(0.047) H384(0.057) C385(0.05) H385(0.06)
 C386(0.051) H386(0.061) C387(0.044) H387(0.053) C388(0.028) C389(0.036)
 H389(0.043) C390(0.042) H390(0.05) C391(0.041) H391(0.049) C392(0.042)
 H392(0.051) C393(0.037) H393(0.044) C394(0.051) C395(0.068) H395(0.082)
 C396(0.087) H396(0.105) C397(0.079) H397(0.095) C398(0.076) H398(0.091)
 C399(0.059) H399(0.07) C400(0.034) C401(0.042) H401(0.05) C402(0.048)
 H402(0.057) C403(0.051) H403(0.061) C404(0.053) H404(0.064) C405(0.041)
 H405(0.05) C406(0.035) H40A(0.042) H40B(0.042) C407(0.032) C408(0.038)
 H408(0.045) C409(0.044) H409(0.053) C410(0.05) H410(0.059) C411(0.055)
 H411(0.066) C412(0.044) H412(0.053) C413(0.041) C414(0.06) H414(0.072)
 C415(0.074) H415(0.088) C416(0.075) H416(0.09) C417(0.074) H417(0.089)
 C418(0.062) H418(0.074) Cu1(0.021) Cu2(0.021) Cu3(0.021) Cu4(0.023) Cu5(0.021)
 Cu6(0.023) Cu7(0.022) Cu8(0.021) Cu9(0.021) Cu10(0.024) Cu11(0.021)
 Cu12(0.024) F1(0.058) F2(0.1) F3(0.182) F4(0.111) F5(0.084) F6(0.19) F7(0.287)
 F8(0.201) F9(0.296) F10(0.262) F11(0.212) F12(0.278) F13(0.071) F14(0.1)
 F15(0.104) F16(0.117) N1(0.039) H1(0.046) N2(0.036) H2(0.044) N3(0.033)
 H3(0.04) N4(0.028) H4A(0.033) N5(0.028) H5A(0.034) N6(0.026) H6(0.032)
 N7(0.041) H7A(0.049) N8(0.031) H8A(0.037) O1(0.126) O2(0.05) O3(0.034)
 O4(0.041) O5(0.032) O6(0.042) O7(0.037) O8(0.052) P1(0.022) P2(0.023)
 P3(0.022) P4(0.022) P5(0.024) P6(0.022) P7(0.023) P8(0.024) P9(0.023)
 P10(0.024) P11(0.021) P12(0.021) P13(0.02) P14(0.021) P15(0.023) P16(0.029)
 P17(0.021) P18(0.02) P19(0.026) P20(0.021) P21(0.022) P22(0.024) P23(0.028)
 P24(0.026)
 Fixed X: H4(0.5047) H5(0.5275) H7(0.6663) H8(0.6441) H67A(0.4344) H11(0.5973)
 H12(0.6138) H13(0.687) H14(0.7398) H15(0.7241) H19(0.5078) H20(0.4738)
 H22(0.5222) H23(0.5544) H26(0.4054) H27(0.3533) H28(0.3664) H29(0.4263)
 H30(0.4753) H32(0.638) H33(0.6909) H34(0.7244) H35(0.7035) H36(0.6491)
 H38(0.63) H39(0.6316) H40(0.5964) H41(0.5589) H42(0.558) H43A(0.5372)
 H43B(0.5298) H45(0.4532) H46(0.4256) H47(0.4086) H48(0.4225) H49(0.456)
 H51(0.4772) H52(0.4149) H53(0.3331) H54(0.3133) H55(0.375) H57(0.4277)
 H58(0.3725) H59(0.2979) H60(0.2765) H61(0.3319) H63(0.3512) H64(0.3108)
 H65(0.3302) H66(0.3918) H67B(0.4174) H67C(0.4526) H69(0.4357) H70(0.402)
 H71(0.4174) H72(0.4695) H74(0.4894) H75(0.524) H76(0.5715) H77(0.5833)
 H78(0.5498) H80(0.606) H81(0.6408) H82(0.7221) H83(0.7678) H84(0.7337)
 H86(0.664) H87(0.669) H88(0.6444) H89(0.6163) H90(0.6124) H91A(0.7171)
 H91B(0.6801) H93(0.7327) H94(0.7887) H95(0.8154) H96(0.7888) H97(0.7318)
 H99(0.7825) H100(0.8171) H101(0.7659) H102(0.6814) H103(0.6451) H107(0.8073)
 H108(0.8193) H110(0.7083) H111(0.6974) H114(0.8355) H115(0.8638) H116(0.8106)
 H117(0.7267) H118(0.6973) H122(0.7339) H123(0.6997) H125(0.5661) H126(0.6011)
 H129(0.6212) H130(0.5996) H131(0.5186) H132(0.4586) H133(0.4791) H135(0.6162)
 H136(0.5817) H137(0.5534) H138(0.56) H139(0.5943) H141(0.5355) H142(0.4801)
 H143(0.4917) H144(0.5567) H145(0.6118) H14A(0.6732) H14B(0.663) H148(0.7617)
 H149(0.806) H150(0.8458) H151(0.8425) H152(0.7947) H154(0.7011) H155(0.702)
 H156(0.7339) H157(0.7698) H158(0.774) H160(0.8834) H161(0.9275) H162(0.9487)
 H163(0.9229) H164(0.8777) H166(0.9371) H167(0.967) H168(0.911) H169(0.8273)
 H170(0.7965) H17A(0.8986) H17B(0.8688) H173(0.9122) H174(0.9275) H175(0.8626)
 H176(0.7817) H177(0.7663) H179(0.8633) H180(0.904) H181(0.919) H182(0.8966)
 H183(0.855) H185(0.6665) H186(0.699) H187(0.7601) H188(0.7914) H189(0.759)
 H191(0.6317) H192(0.633) H193(0.6912) H194(0.7485) H195(0.7506) H196(0.6072)
 H73A(0.5046) H198(0.6514) H199(0.6354) H200(0.5686) H201(0.5181) H202(0.5339)
 H204(0.5351) H205(0.4607) H206(0.428) H207(0.4671) H208(0.5422) H212(-0.0336)
 H213(-0.0462) H215(0.0779) H216(0.0907) H219(-0.0548) H220(-0.0856) H221(-
 0.0333) H222(0.0485) H223(0.0795) H227(0.0487) H228(0.0822) H230(0.2159)
 H231(0.182) H234(0.1674) H235(0.1901) H236(0.2581) H237(0.3109) H238(0.2927)
 H240(0.2499) H241(0.3277) H242(0.358) H243(0.314) H244(0.2371) H246(0.1294)
 H247(0.1471) H248(0.2166) H249(0.2679) H250(0.2498) H25A(0.1735) H25B(0.1569)
 H253(0.0231) H254(0.0182) H255(0.0808) H256(0.1459) H257(0.151) H259(0.0963)
 H260(0.0704) H261(0.0294) H262(0.0181) H263(0.0423) H265(-0.0641) H266(-
 0.0986) H267(-0.1266) H268(-0.1198) H269(-0.0855) H271(0.0142) H272(-0.0027)
 H273(-0.0843) H274(-0.1484) H275(-0.1328) H27A(-0.0856) H27B(-0.1149) H278(-
 0.1512) H279(-0.1789) H280(-0.1261) H281(-0.0408) H282(-0.0122) H284(-0.1033)
 H285(-0.1428) H286(-0.1506) H287(-0.1186) H288(-0.0794) H290(0.0218) H291(-
 0.0234) H292(-0.0535) H293(-0.041) H294(0.0013) H296(0.0049) H297(0.0051)
 H298(0.0551) H299(0.1016) H300(0.0988) H30A(0.1254) H30B(0.1141) H303(0.1621)
 H304(0.1896) H305(0.2285) H306(0.2379) H307(0.2074) H309(0.2587) H310(0.3106)
 H311(0.2907) H312(0.2188) H313(0.1661) H317(0.1445) H318(0.1228) H320(0.2588)
 H321(0.2795) H324(0.1061) H325(0.0697) H326(0.1135) H327(0.1948) H328(0.2322)
 H332(0.2159) H333(0.2492) H335(0.3378) H336(0.3081) H339(0.3179) H340(0.3438)
 H341(0.4064) H342(0.4429) H343(0.417) H345(0.3302) H346(0.3538) H347(0.3581)
 H348(0.34) H349(0.3195) H351(0.403) H352(0.463) H353(0.4449) H354(0.3654)
 H355(0.3054) H35A(0.2427) H35B(0.2478) H358(0.1484) H359(0.142) H360(0.1797)
 H361(0.2193) H362(0.2219) H364(0.1501) H365(0.0945) H366(0.0507) H367(0.063)
 H368(0.1203) H370(0.0461) H371(-0.0129) H372(-0.0321) H373(0.0047)
 H374(0.0604) H376(0.0033) H377(-0.0334) H378(0.0127) H379(0.1) H380(0.1373)
 H38A(0.1144) H38B(0.0739) H383(0.0541) H384(0.015) H385(0.0584) H386(0.1391)
 H387(0.1792) H389(0.1188) H390(0.1167) H391(0.1505) H392(0.1911) H393(0.1901)
 H395(0.2991) H396(0.2673) H397(0.2216) H398(0.2078) H399(0.2396) H401(0.3562)
 H402(0.3863) H403(0.3672) H404(0.3167) H405(0.2871) H40A(0.3716) H40B(0.3339)
 H408(0.4368) H409(0.4722) H410(0.4439) H411(0.3804) H412(0.3447) H414(0.3816)
 H415(0.4391) H416(0.4967) H417(0.4962) H418(0.4391) H1(0.5897) H2(0.4436)
 H3(0.8064) H4A(0.6326) H5A(-0.0268) H6(0.148) H7A(0.1409) H8A(0.2987)
 Fixed Y: H4(-0.0888) H5(-0.1571) H7(-0.1087) H8(-0.0419) H67A(0.003) H11(-
 0.2692) H12(-0.3433) H13(-0.3533) H14(-0.2939) H15(-0.2232) H19(0.2074)
 H20(0.2548) H22(0.1677) H23(0.1201) H26(0.3087) H27(0.3578) H28(0.3637)
 H29(0.3181) H30(0.2686) H32(0.0562) H33(0.0435) H34(0.1056) H35(0.1804)
 H36(0.1934) H38(0.1748) H39(0.2475) H40(0.3089) H41(0.2963) H42(0.2229)
 H43A(0.0975) H43B(0.1515) H45(0.1967) H46(0.2708) H47(0.2937) H48(0.2441)
 H49(0.1715) H51(0.0467) H52(0.0112) H53(0.036) H54(0.0945) H55(0.1304)
 H57(0.1273) H58(0.1879) H59(0.1904) H60(0.132) H61(0.0725) H63(-0.0133) H64(-
 0.0758) H65(-0.097) H66(-0.0572) H67B(0.0135) H67C(0.0564) H69(-0.0745) H70(-
 0.146) H71(-0.1794) H72(-0.1433) H74(0.0502) H75(0.0483) H76(-0.0134) H77(-
 0.0761) H78(-0.0743) H80(0.0505) H81(0.0803) H82(0.0613) H83(0.0121) H84(-
 0.017) H86(-0.078) H87(-0.1585) H88(-0.1991) H89(-0.1602) H90(-0.08) H91A(-
 0.0023) H91B(-0.0199) H93(-0.0075) H94(-0.0041) H95(0.0674) H96(0.1347)
 H97(0.1309) H99(0.0806) H100(0.1322) H101(0.1771) H102(0.1716) H103(0.1242)
 H107(0.592) H108(0.6335) H110(0.7199) H111(0.6783) H114(0.7549) H115(0.7858)
 H116(0.7929) H117(0.7769) H118(0.7497) H122(0.4224) H123(0.3613) H125(0.3879)
 H126(0.4499) H129(0.2529) H130(0.1874) H131(0.1742) H132(0.2184) H133(0.2809)
 H135(0.6459) H136(0.7107) H137(0.7721) H138(0.7719) H139(0.708) H141(0.6495)
 H142(0.6179) H143(0.543) H144(0.4999) H145(0.5305) H14A(0.6119) H14B(0.6639)
 H148(0.5836) H149(0.5905) H150(0.6581) H151(0.7204) H152(0.7153) H154(0.7313)
 H155(0.8025) H156(0.8085) H157(0.7452) H158(0.6736) H160(0.6231) H161(0.6917)
 H162(0.7268) H163(0.6944) H164(0.6266) H166(0.5448) H167(0.4966) H168(0.4502)
 H169(0.4548) H170(0.5036) H17A(0.5204) H17B(0.5525) H173(0.4468) H174(0.3841)
 H175(0.3368) H176(0.3523) H177(0.4155) H179(0.3943) H180(0.3706) H181(0.4232)
 H182(0.4995) H183(0.5231) H185(0.3835) H186(0.3107) H187(0.2834) H188(0.33)
 H189(0.4034) H191(0.4318) H192(0.4435) H193(0.4899) H194(0.5283) H195(0.5149)
 H196(0.4401) H73A(-0.0722) H198(0.5896) H199(0.6112) H200(0.5777) H201(0.5249)
 H202(0.5038) H204(0.5923) H205(0.5959) H206(0.53) H207(0.4603) H208(0.4556)
 H212(0.0942) H213(0.1395) H215(0.2112) H216(0.1654) H219(0.2634) H220(0.2972)
 H221(0.3055) H222(0.2816) H223(0.25) H227(-0.081) H228(-0.14) H230(-0.1176)
 H231(-0.0587) H234(-0.2616) H235(-0.3284) H236(-0.3276) H237(-0.2636) H238(-
 0.1992) H240(0.0779) H241(0.0759) H242(0.0068) H243(-0.0608) H244(-0.06)
 H246(0.0787) H247(0.104) H248(0.077) H249(0.0225) H250(-0.0038) H25A(-0.0599)
 H25B(-0.0622) H253(0.0027) H254(0.0185) H255(-0.0057) H256(-0.0469) H257(-
 0.0656) H259(-0.1173) H260(-0.1938) H261(-0.2296) H262(-0.1899) H263(-0.1137)
 H265(-0.1109) H266(-0.1373) H267(-0.086) H268(-0.0073) H269(0.0193) H271(-
 0.0863) H272(-0.1498) H273(-0.1686) H274(-0.1244) H275(-0.0619) H27A(0.0476)
 H27B(0.0159) H278(0.0432) H279(-0.0075) H280(-0.055) H281(-0.0527) H282(-
 0.0008) H284(0.1184) H285(0.1895) H286(0.2283) H287(0.1979) H288(0.1266)
 H290(0.0872) H291(0.1014) H292(0.1753) H293(0.2336) H294(0.2191) H296(0.1649)
 H297(0.2297) H298(0.2914) H299(0.291) H300(0.2277) H30A(0.162) H30B(0.1113)
 H303(0.1392) H304(0.2039) H305(0.2635) H306(0.2594) H307(0.1965) H309(0.1345)
 H310(0.1026) H311(0.0323) H312(-0.0055) H313(0.0278) H317(0.4568) H318(0.3858)
 H320(0.3351) H321(0.4062) H324(0.2678) H325(0.2052) H326(0.1387) H327(0.1319)
 H328(0.1935) H332(0.646) H333(0.6901) H335(0.7529) H336(0.7042) H339(0.7777)
 H340(0.8174) H341(0.8718) H342(0.8892) H343(0.8502) H345(0.6811) H346(0.7587)
 H347(0.8028) H348(0.7707) H349(0.6932) H351(0.6373) H352(0.5952) H353(0.5223)
 H354(0.4928) H355(0.5343) H35A(0.5931) H35B(0.6472) H358(0.6743) H359(0.75)
 H360(0.8092) H361(0.7939) H362(0.7195) H364(0.5504) H365(0.5339) H366(0.5933)
 H367(0.6687) H368(0.6859) H370(0.6204) H371(0.6125) H372(0.5391) H373(0.4752)
 H374(0.4819) H376(0.5783) H377(0.6225) H378(0.6718) H379(0.6751) H380(0.6267)
 H38A(0.4796) H38B(0.496) H383(0.4906) H384(0.5224) H385(0.5722) H386(0.5908)
 H387(0.5602) H389(0.4307) H390(0.3507) H391(0.3081) H392(0.3462) H393(0.4256)
 H395(0.5824) H396(0.584) H397(0.5217) H398(0.4578) H399(0.4562) H401(0.4643)
 H402(0.3887) H403(0.3393) H404(0.364) H405(0.4393) H40A(0.5439) H40B(0.5856)
 H408(0.5052) H409(0.4351) H410(0.3998) H411(0.4325) H412(0.5013) H414(0.6434)
 H415(0.7028) H416(0.701) H417(0.642) H418(0.5823) H1(-0.204) H2(0.2597)
 H3(0.7074) H4A(0.3105) H5A(0.2061) H6(-0.1922) H7A(0.3099) H8A(0.7512)
 Fixed Z: H4(0.4214) H5(0.4692) H7(0.5252) H8(0.4768) H67A(0.3796) H11(0.5519)
 H12(0.5924) H13(0.6625) H14(0.6927) H15(0.6524) H19(0.2525) H20(0.1777)
 H22(0.0743) H23(0.1493) H26(0.0363) H27(-0.029) H28(-0.1189) H29(-0.1449) H30(-
 0.0814) H32(0.5058) H33(0.5935) H34(0.6491) H35(0.6179) H36(0.5312)
 H38(0.3602) H39(0.3245) H40(0.3619) H41(0.4358) H42(0.4723) H43A(0.4913)
 H43B(0.4887) H45(0.468) H46(0.4433) H47(0.3507) H48(0.2837) H49(0.3084)
 H51(0.4892) H52(0.523) H53(0.4943) H54(0.4286) H55(0.3946) H57(0.2069)
 H58(0.1765) H59(0.2036) H60(0.2585) H61(0.2901) H63(0.2227) H64(0.2532)
 H65(0.3461) H66(0.41) H67B(0.1894) H67C(0.191) H69(0.1516) H70(0.1649)
 H71(0.2514) H72(0.3268) H74(0.1262) H75(0.048) H76(0.0335) H77(0.0948)
 H78(0.1733) H80(0.1932) H81(0.1236) H82(0.1215) H83(0.1879) H84(0.2585)
 H86(0.2125) H87(0.2152) H88(0.2848) H89(0.353) H90(0.3513) H91A(0.3451)
 H91B(0.3803) H93(0.4587) H94(0.5467) H95(0.5849) H96(0.5363) H97(0.4505)
 H99(0.369) H100(0.317) H101(0.2478) H102(0.2328) H103(0.2881) H107(0.2428)
 H108(0.167) H110(0.1803) H111(0.2569) H114(0.0742) H115(0.0009) H116(-0.0861)
 H117(-0.098) H118(-0.0232) H122(0.5326) H123(0.5693) H125(0.4653) H126(0.4299)
 H129(0.6048) H130(0.6469) H131(0.6489) H132(0.5962) H133(0.5486) H135(0.3114)
 H136(0.2582) H137(0.3013) H138(0.3967) H139(0.4497) H141(0.4481) H142(0.4946)
 H143(0.5297) H144(0.5139) H145(0.4656) H14A(0.5167) H14B(0.4991) H148(0.5735)
 H149(0.6653) H150(0.6965) H151(0.6363) H152(0.5442) H154(0.492) H155(0.4492)
 H156(0.3715) H157(0.3382) H158(0.3855) H160(0.5593) H161(0.5712) H162(0.4949)
 H163(0.4075) H164(0.395) H166(0.5387) H167(0.6155) H168(0.6484) H169(0.6098)
 H170(0.534) H17A(0.4322) H17B(0.3841) H173(0.4645) H174(0.525) H175(0.5356)
 H176(0.4853) H177(0.4243) H179(0.3556) H180(0.2871) H181(0.2225) H182(0.2271)
 H183(0.2935) H185(0.3602) H186(0.381) H187(0.3395) H188(0.2798) H189(0.2581)
 H191(0.19) H192(0.0978) H193(0.0743) H194(0.1432) H195(0.238) H196(0.3036)
 H73A(0.3149) H198(0.2408) H199(0.1475) H200(0.0831) H201(0.1126) H202(0.2064)
 H204(0.3071) H205(0.3357) H206(0.3649) H207(0.3639) H208(0.3363) H212(0.1978)
 H213(0.27) H215(0.2688) H216(0.1968) H219(0.3602) H220(0.4306) H221(0.5203)
 H222(0.5372) H223(0.4652) H227(-0.0885) H228(-0.1298) H230(-0.025)
 H231(0.0171) H234(-0.1371) H235(-0.1758) H236(-0.2161) H237(-0.2033) H238(-
 0.1555) H240(0.1395) H241(0.1179) H242(0.0923) H243(0.0924) H244(0.1161)
 H246(0.2066) H247(0.2984) H248(0.3627) H249(0.3345) H250(0.2439) H25A(0.1802)
 H25B(0.1144) H253(0.2037) H254(0.2947) H255(0.3687) H256(0.3532) H257(0.262)
 H259(0.0741) H260(0.0594) H261(0.1208) H262(0.1983) H263(0.2119) H265(0.1007)
 H266(0.171) H267(0.2283) H268(0.2147) H269(0.1438) H271(0.0118) H272(-0.0466)
 H273(-0.0896) H274(-0.0733) H275(-0.0126) H27A(0.0602) H27B(0.0114) H278(-
 0.0988) H279(-0.1737) H280(-0.2025) H281(-0.1592) H282(-0.0881) H284(-0.1147)
 H285(-0.1213) H286(-0.0457) H287(0.0436) H288(0.0524) H290(-0.1207) H291(-
 0.2122) H292(-0.2372) H293(-0.1714) H294(-0.0802) H296(0.066) H297(0.1208)
 H298(0.1131) H299(0.046) H300(-0.0116) H30A(-0.0393) H30B(-0.0618)
 H303(0.1435) H304(0.1976) H305(0.1614) H306(0.0709) H307(0.0148) H309(0.0186)
 H310(-0.033) H311(-0.0778) H312(-0.0708) H313(-0.0224) H317(-0.0178) H318(-
 0.0605) H320(0.013) H321(0.0567) H324(-0.1348) H325(-0.188) H326(-0.1916)
 H327(-0.1388) H328(-0.0849) H332(0.2826) H333(0.3597) H335(0.2742)
 H336(0.2003) H339(0.4774) H340(0.5627) H341(0.5736) H342(0.5005) H343(0.416)
 H345(0.1223) H346(0.1338) H347(0.0583) H348(-0.0312) H349(-0.0429) H351(0.022)
 H352(-0.0096) H353(-0.0456) H354(-0.0574) H355(-0.0264) H35A(-0.0486) H35B(-
 0.0511) H358(0.0783) H359(0.1079) H360(0.0706) H361(-0.0003) H362(-0.0338)
 H364(-0.0621) H365(-0.1465) H366(-0.199) H367(-0.1686) H368(-0.0845) H370(-
 0.0087) H371(-0.0929) H372(-0.1314) H373(-0.0834) H374(0.002) H376(0.0789)
 H377(0.1349) H378(0.2002) H379(0.2111) H380(0.1583) H38A(0.0784) H38B(0.1096)
 H383(0.1937) H384(0.2582) H385(0.3272) H386(0.3302) H387(0.265) H389(0.2448)
 H390(0.2458) H391(0.1848) H392(0.1245) H393(0.1204) H395(0.3289) H396(0.4083)
 H397(0.4288) H398(0.3699) H399(0.2905) H401(0.3239) H402(0.3328) H403(0.2579)
 H404(0.1723) H405(0.1645) H40A(0.2657) H40B(0.2535) H408(0.2326) H409(0.2147)
 H410(0.1285) H411(0.0609) H412(0.0791) H414(0.2427) H415(0.2485) H416(0.1956)
 H417(0.1337) H418(0.1266) H1(0.5244) H2(0.0787) H3(0.1182) H4A(0.5643)
 H5A(0.3244) H6(-0.1265) H7A(-0.0715) H8A(0.3997)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
B1 B 0.8626(2) 0.23825(18) 0.2766(3) 0.098 Uani 1 1 d D . .
B2 B 0.9182(2) 0.7343(2) 0.1569(3) 0.105 Uani 1 1 d D . .
B3 B 0.8068(3) 0.8123(3) 0.2366(3) 0.137 Uani 1 1 d D . .
B4 B 0.36430(18) 0.29146(16) 0.1346(2) 0.046 Uani 1 1 d D . .
C1 C 0.55044(16) 0.01812(14) 0.38113(17) 0.025 Uani 1 1 d U . .
C2 C 0.55943(15) -0.01565(14) 0.41064(16) 0.024 Uani 1 1 d U . .
C3 C 0.57172(16) -0.05766(15) 0.44289(17) 0.027 Uani 1 1 d U . .
C4 C 0.53736(16) -0.09271(15) 0.44196(17) 0.028 Uani 1 1 d U . .
H4 H 0.5047 -0.0888 0.4214 0.034 Uiso 1 1 calc R . .
C5 C 0.55093(17) -0.13362(15) 0.47127(18) 0.031 Uani 1 1 d U . .
H5 H 0.5275 -0.1571 0.4692 0.038 Uiso 1 1 calc R . .
C6 C 0.59883(17) -0.13993(16) 0.50344(18) 0.034 Uani 1 1 d U . .
C7 C 0.63364(17) -0.10487(17) 0.50441(19) 0.034 Uani 1 1 d U . .
H7 H 0.6663 -0.1087 0.5252 0.041 Uiso 1 1 calc R . .
C8 C 0.62028(17) -0.06502(16) 0.47523(18) 0.031 Uani 1 1 d U . .
H8 H 0.6441 -0.0419 0.4768 0.037 Uiso 1 1 calc R . .
C67A C 0.40924(19) -0.01242(17) 0.3542(2) 0.037 Uani 1 1 d U . .
H67A H 0.4344 0.0030 0.3796 0.045 Uiso 1 1 calc R . .
C9 C 0.6526(3) -0.1912(2) 0.5731(3) 0.060 Uani 1 1 d U . .
C10 C 0.6583(3) -0.2387(2) 0.5982(3) 0.057 Uani 1 1 d U . .
C11 C 0.6259(3) -0.2742(2) 0.5802(3) 0.067 Uani 1 1 d U . .
H11 H 0.5973 -0.2692 0.5519 0.080 Uiso 1 1 calc R . .
C12 C 0.6356(3) -0.3187(3) 0.6041(3) 0.078 Uani 1 1 d U . .
H12 H 0.6138 -0.3433 0.5924 0.093 Uiso 1 1 calc R . .
C13 C 0.6796(3) -0.3243(3) 0.6463(3) 0.079 Uani 1 1 d U . .
H13 H 0.6870 -0.3533 0.6625 0.095 Uiso 1 1 calc R . .
C14 C 0.7114(3) -0.2892(3) 0.6642(3) 0.078 Uani 1 1 d U . .
H14 H 0.7398 -0.2939 0.6927 0.094 Uiso 1 1 calc R . .
C15 C 0.7016(3) -0.2472(3) 0.6405(3) 0.072 Uani 1 1 d U . .
H15 H 0.7241 -0.2232 0.6524 0.086 Uiso 1 1 calc R . .
C16 C 0.55442(15) 0.09721(15) 0.29343(17) 0.026 Uani 1 1 d U . .
C17 C 0.54590(15) 0.12449(15) 0.25430(17) 0.027 Uani 1 1 d U . .
C18 C 0.53172(16) 0.15696(15) 0.20876(18) 0.030 Uani 1 1 d U . .
C19 C 0.50947(18) 0.19867(17) 0.21658(19) 0.036 Uani 1 1 d U . .
H19 H 0.5078 0.2074 0.2525 0.043 Uiso 1 1 calc R . .
C20 C 0.48971(19) 0.22755(17) 0.1718(2) 0.038 Uani 1 1 d U . .
H20 H 0.4738 0.2548 0.1777 0.045 Uiso 1 1 calc R . .
C21 C 0.49359(17) 0.21580(16) 0.11735(19) 0.032 Uani 1 1 d U . .
C22 C 0.51835(17) 0.17551(16) 0.10983(19) 0.033 Uani 1 1 d U . .
H22 H 0.5222 0.1677 0.0743 0.040 Uiso 1 1 calc R . .
C23 C 0.53739(17) 0.14678(16) 0.15494(18) 0.032 Uani 1 1 d U . .
H23 H 0.5544 0.1201 0.1493 0.038 Uiso 1 1 calc R . .
C24 C 0.47940(19) 0.25186(16) 0.0236(2) 0.038 Uani 1 1 d U . .
C25 C 0.44445(19) 0.28399(17) -0.0162(2) 0.039 Uani 1 1 d U . .
C26 C 0.4091(2) 0.31043(18) -0.0003(2) 0.045 Uani 1 1 d U . .
H26 H 0.4054 0.3087 0.0363 0.054 Uiso 1 1 calc R . .
C27 C 0.3781(2) 0.3405(2) -0.0393(3) 0.053 Uani 1 1 d U . .
H27 H 0.3533 0.3578 -0.0290 0.064 Uiso 1 1 calc R . .
C28 C 0.3856(2) 0.3435(2) -0.0931(3) 0.055 Uani 1 1 d U . .
H28 H 0.3664 0.3637 -0.1189 0.066 Uiso 1 1 calc R . .
C29 C 0.4219(2) 0.3163(2) -0.1086(3) 0.054 Uani 1 1 d U . .
H29 H 0.4263 0.3181 -0.1449 0.064 Uiso 1 1 calc R . .
C30 C 0.4512(2) 0.28670(19) -0.0708(2) 0.047 Uani 1 1 d U . .
H30 H 0.4753 0.2686 -0.0814 0.056 Uiso 1 1 calc R . .
C31 C 0.63832(16) 0.12590(15) 0.50986(17) 0.027 Uani 1 1 d U . .
C32 C 0.65089(17) 0.08127(16) 0.52840(19) 0.031 Uani 1 1 d U . .
H32 H 0.6380 0.0562 0.5058 0.037 Uiso 1 1 calc R . .
C33 C 0.68298(18) 0.07358(18) 0.5810(2) 0.036 Uani 1 1 d U . .
H33 H 0.6909 0.0435 0.5935 0.043 Uiso 1 1 calc R . .
C34 C 0.70277(18) 0.11058(19) 0.61428(19) 0.040 Uani 1 1 d U . .
H34 H 0.7244 0.1056 0.6491 0.048 Uiso 1 1 calc R . .
C35 C 0.6901(2) 0.15541(19) 0.5955(2) 0.043 Uani 1 1 d U . .
H35 H 0.7035 0.1804 0.6179 0.051 Uiso 1 1 calc R . .
C36 C 0.65763(19) 0.16334(18) 0.54331(19) 0.038 Uani 1 1 d U . .
H36 H 0.6491 0.1934 0.5312 0.045 Uiso 1 1 calc R . .
C37 C 0.59382(16) 0.19043(14) 0.42033(17) 0.027 Uani 1 1 d U . .
C38 C 0.61573(17) 0.19917(16) 0.37566(18) 0.032 Uani 1 1 d U . .
H38 H 0.6300 0.1748 0.3602 0.039 Uiso 1 1 calc R . .
C39 C 0.6167(2) 0.24251(17) 0.3542(2) 0.040 Uani 1 1 d U . .
H39 H 0.6316 0.2475 0.3245 0.048 Uiso 1 1 calc R . .
C40 C 0.5956(2) 0.27929(17) 0.3765(2) 0.041 Uani 1 1 d U . .
H40 H 0.5964 0.3089 0.3619 0.049 Uiso 1 1 calc R . .
C41 C 0.57333(19) 0.27183(16) 0.4208(2) 0.038 Uani 1 1 d U . .
H41 H 0.5589 0.2963 0.4358 0.045 Uiso 1 1 calc R . .
C42 C 0.57273(17) 0.22777(15) 0.44245(18) 0.030 Uani 1 1 d U . .
H42 H 0.5580 0.2229 0.4723 0.036 Uiso 1 1 calc R . .
C43 C 0.53455(16) 0.12444(16) 0.46714(18) 0.028 Uani 1 1 d U . .
H43A H 0.5372 0.0975 0.4913 0.034 Uiso 1 1 calc R . .
H43B H 0.5298 0.1515 0.4887 0.034 Uiso 1 1 calc R . .
C44 C 0.45852(17) 0.17663(15) 0.39098(19) 0.032 Uani 1 1 d U . .
C45 C 0.44828(19) 0.20636(17) 0.4309(2) 0.041 Uani 1 1 d U . .
H45 H 0.4532 0.1967 0.4680 0.049 Uiso 1 1 calc R . .
C46 C 0.4308(2) 0.25039(19) 0.4159(3) 0.050 Uani 1 1 d U . .
H46 H 0.4256 0.2708 0.4433 0.060 Uiso 1 1 calc R . .
C47 C 0.4211(2) 0.2642(2) 0.3607(3) 0.054 Uani 1 1 d U . .
H47 H 0.4086 0.2937 0.3507 0.065 Uiso 1 1 calc R . .
C48 C 0.4297(2) 0.2348(2) 0.3210(3) 0.054 Uani 1 1 d U . .
H48 H 0.4225 0.2441 0.2837 0.064 Uiso 1 1 calc R . .
C49 C 0.4492(2) 0.19113(18) 0.3357(2) 0.043 Uani 1 1 d U . .
H49 H 0.4560 0.1715 0.3084 0.051 Uiso 1 1 calc R . .
C50 C 0.43262(17) 0.09347(16) 0.43887(18) 0.030 Uani 1 1 d U . .
C51 C 0.44438(19) 0.05676(19) 0.4773(2) 0.042 Uani 1 1 d U . .
H51 H 0.4772 0.0467 0.4892 0.050 Uiso 1 1 calc R . .
C52 C 0.4069(2) 0.0354(2) 0.4975(2) 0.047 Uani 1 1 d U . .
H52 H 0.4149 0.0112 0.5230 0.056 Uiso 1 1 calc R . .
C53 C 0.35794(19) 0.0498(2) 0.4801(2) 0.042 Uani 1 1 d U . .
H53 H 0.3331 0.0360 0.4943 0.050 Uiso 1 1 calc R . .
C54 C 0.34628(19) 0.0851(2) 0.4412(2) 0.045 Uani 1 1 d U . .
H54 H 0.3133 0.0945 0.4286 0.054 Uiso 1 1 calc R . .
C55 C 0.38346(17) 0.10671(18) 0.4208(2) 0.037 Uani 1 1 d U . .
H55 H 0.3750 0.1304 0.3946 0.044 Uiso 1 1 calc R . .
C56 C 0.38572(16) 0.09322(15) 0.25196(18) 0.029 Uani 1 1 d U . .
C57 C 0.39755(17) 0.12836(17) 0.21756(19) 0.035 Uani 1 1 d U . .
H57 H 0.4277 0.1273 0.2069 0.042 Uiso 1 1 calc R . .
C58 C 0.3645(2) 0.16476(19) 0.1993(2) 0.046 Uani 1 1 d U . .
H58 H 0.3725 0.1879 0.1765 0.055 Uiso 1 1 calc R . .
C59 C 0.31982(19) 0.1660(2) 0.2153(2) 0.049 Uani 1 1 d U . .
H59 H 0.2979 0.1904 0.2036 0.058 Uiso 1 1 calc R . .
C60 C 0.30712(19) 0.13117(19) 0.2487(2) 0.047 Uani 1 1 d U . .
H60 H 0.2765 0.1320 0.2585 0.057 Uiso 1 1 calc R . .
C61 C 0.34016(16) 0.09537(17) 0.2672(2) 0.034 Uani 1 1 d U . .
H61 H 0.3319 0.0725 0.2901 0.041 Uiso 1 1 calc R . .
C62 C 0.39718(16) 0.00097(15) 0.29838(19) 0.029 Uani 1 1 d U . .
C63 C 0.35981(17) -0.02234(16) 0.2601(2) 0.035 Uani 1 1 d U . .
H63 H 0.3512 -0.0133 0.2227 0.042 Uiso 1 1 calc R . .
C64 C 0.33525(18) -0.05966(17) 0.2787(2) 0.041 Uani 1 1 d U . .
H64 H 0.3108 -0.0758 0.2532 0.049 Uiso 1 1 calc R . .
C65 C 0.34694(19) -0.07250(18) 0.3341(2) 0.043 Uani 1 1 d U . .
H65 H 0.3302 -0.0970 0.3461 0.052 Uiso 1 1 calc R . .
C66 C 0.3840(2) -0.04877(19) 0.3724(2) 0.047 Uani 1 1 d U . .
H66 H 0.3918 -0.0572 0.4100 0.056 Uiso 1 1 calc R . .
C67 C 0.44598(15) 0.02966(16) 0.21197(17) 0.029 Uani 1 1 d U . .
H67B H 0.4174 0.0135 0.1894 0.035 Uiso 1 1 calc R . .
H67C H 0.4526 0.0564 0.1910 0.035 Uiso 1 1 calc R . .
C68 C 0.47400(17) -0.06579(16) 0.23261(19) 0.031 Uani 1 1 d U . .
C69 C 0.44276(19) -0.08810(18) 0.1870(2) 0.041 Uani 1 1 d U . .
H69 H 0.4357 -0.0745 0.1516 0.050 Uiso 1 1 calc R . .
C70 C 0.4224(2) -0.1309(2) 0.1953(3) 0.054 Uani 1 1 d U . .
H70 H 0.4020 -0.1460 0.1649 0.065 Uiso 1 1 calc R . .
C71 C 0.4318(2) -0.1510(2) 0.2466(3) 0.055 Uani 1 1 d U . .
H71 H 0.4174 -0.1794 0.2514 0.066 Uiso 1 1 calc R . .
C72 C 0.4627(2) -0.1294(2) 0.2916(3) 0.054 Uani 1 1 d U . .
H72 H 0.4695 -0.1433 0.3268 0.065 Uiso 1 1 calc R . .
C73 C 0.51706(15) -0.01169(15) 0.15849(16) 0.026 Uani 1 1 d U . .
C74 C 0.50864(17) 0.02502(17) 0.12044(18) 0.034 Uani 1 1 d U . .
H74 H 0.4894 0.0502 0.1262 0.040 Uiso 1 1 calc R . .
C75 C 0.52940(18) 0.02375(18) 0.07329(18) 0.036 Uani 1 1 d U . .
H75 H 0.5240 0.0483 0.0480 0.043 Uiso 1 1 calc R . .
C76 C 0.55740(18) -0.01315(18) 0.06434(18) 0.037 Uani 1 1 d U . .
H76 H 0.5715 -0.0134 0.0335 0.044 Uiso 1 1 calc R . .
C77 C 0.56496(17) -0.05059(17) 0.10140(18) 0.034 Uani 1 1 d U . .
H77 H 0.5833 -0.0761 0.0948 0.040 Uiso 1 1 calc R . .
C78 C 0.54469(16) -0.04948(16) 0.14849(17) 0.029 Uani 1 1 d U . .
H78 H 0.5498 -0.0743 0.1733 0.035 Uiso 1 1 calc R . .
C79 C 0.66617(16) 0.01363(15) 0.23328(18) 0.028 Uani 1 1 d U . .
C80 C 0.63862(19) 0.04285(17) 0.19250(19) 0.035 Uani 1 1 d U . .
H80 H 0.6060 0.0505 0.1932 0.042 Uiso 1 1 calc R . .
C81 C 0.6594(2) 0.0607(2) 0.1507(2) 0.044 Uani 1 1 d U . .
H81 H 0.6408 0.0803 0.1236 0.052 Uiso 1 1 calc R . .
C82 C 0.7081(2) 0.0492(2) 0.1494(2) 0.046 Uani 1 1 d U . .
H82 H 0.7221 0.0613 0.1215 0.055 Uiso 1 1 calc R . .
C83 C 0.7354(2) 0.0200(2) 0.1892(2) 0.045 Uani 1 1 d U . .
H83 H 0.7678 0.0121 0.1879 0.054 Uiso 1 1 calc R . .
C84 C 0.71486(19) 0.00239(18) 0.2314(2) 0.037 Uani 1 1 d U . .
H84 H 0.7337 -0.0170 0.2585 0.045 Uiso 1 1 calc R . .
C85 C 0.63927(17) -0.07095(15) 0.28264(19) 0.031 Uani 1 1 d U . .
C86 C 0.65499(19) -0.09429(16) 0.2413(2) 0.036 Uani 1 1 d U . .
H86 H 0.6640 -0.0780 0.2125 0.043 Uiso 1 1 calc R . .
C87 C 0.6575(2) -0.14266(18) 0.2426(2) 0.044 Uani 1 1 d U . .
H87 H 0.6690 -0.1585 0.2152 0.052 Uiso 1 1 calc R . .
C88 C 0.6429(2) -0.16696(17) 0.2842(2) 0.046 Uani 1 1 d U . .
H88 H 0.6444 -0.1991 0.2848 0.055 Uiso 1 1 calc R . .
C89 C 0.6262(2) -0.14379(18) 0.3248(2) 0.048 Uani 1 1 d U . .
H89 H 0.6163 -0.1602 0.3530 0.057 Uiso 1 1 calc R . .
C90 C 0.6241(2) -0.09565(17) 0.3239(2) 0.041 Uani 1 1 d U . .
H90 H 0.6124 -0.0800 0.3513 0.049 Uiso 1 1 calc R . .
C91 C 0.68430(16) 0.00231(15) 0.35210(18) 0.027 Uani 1 1 d U . .
H91A H 0.7171 -0.0023 0.3451 0.032 Uiso 1 1 calc R . .
H91B H 0.6801 -0.0199 0.3803 0.032 Uiso 1 1 calc R . .
C92 C 0.72648(16) 0.06090(16) 0.44534(18) 0.029 Uani 1 1 d U . .
C93 C 0.74357(17) 0.02106(18) 0.47429(19) 0.036 Uani 1 1 d U . .
H93 H 0.7327 -0.0075 0.4587 0.043 Uiso 1 1 calc R . .
C94 C 0.77737(18) 0.0229(2) 0.5273(2) 0.043 Uani 1 1 d U . .
H94 H 0.7887 -0.0041 0.5467 0.051 Uiso 1 1 calc R . .
C95 C 0.79340(18) 0.0658(2) 0.5498(2) 0.043 Uani 1 1 d U . .
H95 H 0.8154 0.0674 0.5849 0.052 Uiso 1 1 calc R . .
C96 C 0.77720(17) 0.1061(2) 0.5211(2) 0.041 Uani 1 1 d U . .
H96 H 0.7888 0.1347 0.5363 0.049 Uiso 1 1 calc R . .
C97 C 0.74342(17) 0.10369(18) 0.46946(18) 0.034 Uani 1 1 d U . .
H97 H 0.7318 0.1309 0.4505 0.040 Uiso 1 1 calc R . .
C98 C 0.70986(16) 0.09741(15) 0.33523(17) 0.026 Uani 1 1 d U . .
C99 C 0.76192(18) 0.09952(18) 0.3427(2) 0.035 Uani 1 1 d U . .
H99 H 0.7825 0.0806 0.3690 0.042 Uiso 1 1 calc R . .
C100 C 0.7826(2) 0.1298(2) 0.3109(2) 0.044 Uani 1 1 d U . .
H100 H 0.8171 0.1322 0.3170 0.053 Uiso 1 1 calc R . .
C101 C 0.7518(2) 0.1570(2) 0.2694(2) 0.046 Uani 1 1 d U . .
H101 H 0.7659 0.1771 0.2478 0.055 Uiso 1 1 calc R . .
C102 C 0.7016(2) 0.1540(2) 0.2610(2) 0.044 Uani 1 1 d U . .
H102 H 0.6814 0.1716 0.2328 0.053 Uiso 1 1 calc R . .
C103 C 0.67961(18) 0.12512(17) 0.2937(2) 0.034 Uani 1 1 d U . .
H103 H 0.6451 0.1242 0.2881 0.040 Uiso 1 1 calc R . .
C104 C 0.73634(17) 0.58238(15) 0.34480(18) 0.029 Uani 1 1 d U . .
C105 C 0.74369(17) 0.60422(15) 0.30611(19) 0.029 Uani 1 1 d U . .
C106 C 0.75112(17) 0.63025(15) 0.25862(19) 0.029 Uani 1 1 d U . .
C107 C 0.78745(19) 0.61777(18) 0.2306(2) 0.039 Uani 1 1 d U . .
H107 H 0.8073 0.5920 0.2428 0.047 Uiso 1 1 calc R . .
C108 C 0.79474(19) 0.64278(18) 0.1850(2) 0.038 Uani 1 1 d U . .
H108 H 0.8193 0.6335 0.1670 0.045 Uiso 1 1 calc R . .
C109 C 0.76598(17) 0.68122(15) 0.16594(18) 0.029 Uani 1 1 d U . .
C110 C 0.72845(19) 0.69444(16) 0.1930(2) 0.035 Uani 1 1 d U . .
H110 H 0.7083 0.7199 0.1803 0.042 Uiso 1 1 calc R . .
C111 C 0.72188(18) 0.66918(17) 0.2389(2) 0.034 Uani 1 1 d U . .
H111 H 0.6974 0.6783 0.2569 0.041 Uiso 1 1 calc R . .
C112 C 0.74282(17) 0.72797(15) 0.07940(19) 0.029 Uani 1 1 d U . .
C113 C 0.76322(18) 0.74893(15) 0.03356(19) 0.033 Uani 1 1 d U . .
C114 C 0.8133(2) 0.7597(2) 0.0398(2) 0.046 Uani 1 1 d U . .
H114 H 0.8355 0.7549 0.0742 0.056 Uiso 1 1 calc R . .
C115 C 0.8305(2) 0.7774(2) -0.0044(2) 0.051 Uani 1 1 d U . .
H115 H 0.8638 0.7858 0.0009 0.061 Uiso 1 1 calc R . .
C116 C 0.7985(2) 0.78258(19) -0.0559(2) 0.046 Uani 1 1 d U . .
H116 H 0.8106 0.7929 -0.0861 0.055 Uiso 1 1 calc R . .
C117 C 0.7486(2) 0.77261(17) -0.0632(2) 0.038 Uani 1 1 d U . .
H117 H 0.7267 0.7769 -0.0980 0.045 Uiso 1 1 calc R . .
C118 C 0.73106(19) 0.75605(16) -0.0183(2) 0.036 Uani 1 1 d U . .
H118 H 0.6973 0.7497 -0.0232 0.043 Uiso 1 1 calc R . .
C119 C 0.71099(17) 0.51665(15) 0.43788(17) 0.026 Uani 1 1 d U . .
C120 C 0.69264(15) 0.48301(14) 0.45516(17) 0.024 Uani 1 1 d U . .
C121 C 0.67136(16) 0.44347(14) 0.47709(17) 0.024 Uani 1 1 d U . .
C122 C 0.70015(17) 0.41582(15) 0.51927(19) 0.029 Uani 1 1 d U . .
H122 H 0.7339 0.4224 0.5326 0.034 Uiso 1 1 calc R . .
C123 C 0.67964(17) 0.37923(15) 0.54136(18) 0.029 Uani 1 1 d U . .
H123 H 0.6997 0.3613 0.5693 0.035 Uiso 1 1 calc R . .
C124 C 0.62868(16) 0.36837(14) 0.52236(17) 0.025 Uani 1 1 d U . .
C125 C 0.59965(16) 0.39500(15) 0.47944(17) 0.027 Uani 1 1 d U . .
H125 H 0.5661 0.3879 0.4653 0.032 Uiso 1 1 calc R . .
C126 C 0.62101(17) 0.43202(15) 0.45799(18) 0.028 Uani 1 1 d U . .
H126 H 0.6011 0.4499 0.4299 0.034 Uiso 1 1 calc R . .
C127 C 0.56224(17) 0.32055(15) 0.54542(18) 0.030 Uani 1 1 d U . .
C128 C 0.55279(19) 0.27721(16) 0.5770(2) 0.035 Uani 1 1 d U . .
C129 C 0.5878(3) 0.2472(3) 0.6036(3) 0.070 Uani 1 1 d U . .
H129 H 0.6212 0.2529 0.6048 0.084 Uiso 1 1 calc R . .
C130 C 0.5749(3) 0.2078(3) 0.6291(4) 0.079 Uani 1 1 d U . .
H130 H 0.5996 0.1874 0.6469 0.094 Uiso 1 1 calc R . .
C131 C 0.5268(3) 0.1989(3) 0.6285(3) 0.070 Uani 1 1 d U . .
H131 H 0.5186 0.1742 0.6489 0.084 Uiso 1 1 calc R . .
C132 C 0.4920(3) 0.2254(2) 0.5989(3) 0.067 Uani 1 1 d U . .
H132 H 0.4586 0.2184 0.5962 0.080 Uiso 1 1 calc R . .
C133 C 0.5045(2) 0.2637(2) 0.5715(3) 0.062 Uani 1 1 d U . .
H133 H 0.4791 0.2809 0.5486 0.074 Uiso 1 1 calc R . .
C134 C 0.60646(16) 0.66949(15) 0.38534(19) 0.031 Uani 1 1 d U . .
C135 C 0.60429(18) 0.67073(17) 0.3286(2) 0.036 Uani 1 1 d U . .
H135 H 0.6162 0.6459 0.3114 0.043 Uiso 1 1 calc R . .
C136 C 0.5839(2) 0.70987(18) 0.2966(2) 0.048 Uani 1 1 d U . .
H136 H 0.5817 0.7107 0.2582 0.057 Uiso 1 1 calc R . .
C137 C 0.5673(2) 0.74664(18) 0.3225(3) 0.048 Uani 1 1 d U . .
H137 H 0.5534 0.7721 0.3013 0.058 Uiso 1 1 calc R . .
C138 C 0.5709(2) 0.74653(18) 0.3795(3) 0.049 Uani 1 1 d U . .
H138 H 0.5600 0.7719 0.3967 0.059 Uiso 1 1 calc R . .
C139 C 0.59106(18) 0.70803(16) 0.4111(2) 0.039 Uani 1 1 d U . .
H139 H 0.5943 0.7080 0.4497 0.047 Uiso 1 1 calc R . .
C140 C 0.58060(16) 0.59378(15) 0.45289(17) 0.027 Uani 1 1 d U . .
C141 C 0.54021(19) 0.61935(18) 0.4615(2) 0.042 Uani 1 1 d U . .
H141 H 0.5355 0.6495 0.4481 0.051 Uiso 1 1 calc R . .
C142 C 0.5070(2) 0.6004(2) 0.4895(2) 0.047 Uani 1 1 d U . .
H142 H 0.4801 0.6179 0.4946 0.056 Uiso 1 1 calc R . .
C143 C 0.51353(18) 0.55552(18) 0.5100(2) 0.039 Uani 1 1 d U . .
H143 H 0.4917 0.5430 0.5297 0.046 Uiso 1 1 calc R . .
C144 C 0.55238(19) 0.53013(18) 0.5008(2) 0.040 Uani 1 1 d U . .
H144 H 0.5567 0.4999 0.5139 0.048 Uiso 1 1 calc R . .
C145 C 0.58585(18) 0.54865(17) 0.4720(2) 0.033 Uani 1 1 d U . .
H145 H 0.6118 0.5305 0.4656 0.040 Uiso 1 1 calc R . .
C146 C 0.67364(16) 0.63432(15) 0.48736(18) 0.029 Uani 1 1 d U . .
H14A H 0.6732 0.6119 0.5167 0.034 Uiso 1 1 calc R . .
H14B H 0.6630 0.6639 0.4991 0.034 Uiso 1 1 calc R . .
C147 C 0.77295(17) 0.64925(16) 0.54923(18) 0.032 Uani 1 1 d U . .
C148 C 0.77716(18) 0.61145(17) 0.58612(19) 0.035 Uani 1 1 d U . .
H148 H 0.7617 0.5836 0.5735 0.042 Uiso 1 1 calc R . .
C149 C 0.8041(2) 0.6154(2) 0.6410(2) 0.044 Uani 1 1 d U . .
H149 H 0.8060 0.5905 0.6653 0.053 Uiso 1 1 calc R . .
C150 C 0.8278(2) 0.6557(2) 0.6595(2) 0.051 Uani 1 1 d U . .
H150 H 0.8458 0.6581 0.6965 0.061 Uiso 1 1 calc R . .
C151 C 0.8254(2) 0.6932(2) 0.6236(2) 0.051 Uani 1 1 d U . .
H151 H 0.8425 0.7204 0.6363 0.061 Uiso 1 1 calc R . .
C152 C 0.79710(19) 0.68999(18) 0.5681(2) 0.041 Uani 1 1 d U . .
H152 H 0.7947 0.7153 0.5442 0.049 Uiso 1 1 calc R . .
C153 C 0.73704(17) 0.69575(16) 0.4430(2) 0.036 Uani 1 1 d U . .
C154 C 0.7156(2) 0.73414(18) 0.4616(3) 0.050 Uani 1 1 d U . .
H154 H 0.7011 0.7313 0.4920 0.060 Uiso 1 1 calc R . .
C155 C 0.7154(2) 0.7766(2) 0.4356(3) 0.062 Uani 1 1 d U . .
H155 H 0.7020 0.8025 0.4492 0.074 Uiso 1 1 calc R . .
C156 C 0.7350(3) 0.7801(2) 0.3898(3) 0.068 Uani 1 1 d U . .
H156 H 0.7339 0.8085 0.3715 0.081 Uiso 1 1 calc R . .
C157 C 0.7567(2) 0.7422(2) 0.3696(3) 0.058 Uani 1 1 d U . .
H157 H 0.7698 0.7452 0.3382 0.070 Uiso 1 1 calc R . .
C158 C 0.7587(2) 0.69910(19) 0.3975(2) 0.045 Uani 1 1 d U . .
H158 H 0.7740 0.6736 0.3855 0.055 Uiso 1 1 calc R . .
C159 C 0.87751(17) 0.61655(16) 0.4761(2) 0.032 Uani 1 1 d U . .
C160 C 0.89171(19) 0.63716(17) 0.5286(2) 0.040 Uani 1 1 d U . .
H160 H 0.8834 0.6231 0.5593 0.047 Uiso 1 1 calc R . .
C161 C 0.9180(2) 0.67830(18) 0.5359(3) 0.048 Uani 1 1 d U . .
H161 H 0.9275 0.6917 0.5712 0.057 Uiso 1 1 calc R . .
C162 C 0.9303(2) 0.69953(19) 0.4902(3) 0.054 Uani 1 1 d U . .
H162 H 0.9487 0.7268 0.4949 0.065 Uiso 1 1 calc R . .
C163 C 0.9152(3) 0.6800(2) 0.4382(3) 0.064 Uani 1 1 d U . .
H163 H 0.9229 0.6944 0.4075 0.076 Uiso 1 1 calc R . .
C164 C 0.8884(2) 0.6391(2) 0.4307(3) 0.054 Uani 1 1 d U . .
H164 H 0.8777 0.6266 0.3950 0.064 Uiso 1 1 calc R . .
C165 C 0.86374(17) 0.52963(16) 0.52877(18) 0.030 Uani 1 1 d U . .
C166 C 0.9150(2) 0.52701(19) 0.5531(2) 0.043 Uani 1 1 d U . .
H166 H 0.9371 0.5448 0.5387 0.051 Uiso 1 1 calc R . .
C167 C 0.9331(2) 0.4978(2) 0.5987(2) 0.051 Uani 1 1 d U . .
H167 H 0.9670 0.4966 0.6155 0.061 Uiso 1 1 calc R . .
C168 C 0.8992(3) 0.4704(2) 0.6187(2) 0.054 Uani 1 1 d U . .
H168 H 0.9110 0.4502 0.6484 0.065 Uiso 1 1 calc R . .
C169 C 0.8492(2) 0.4729(2) 0.5954(2) 0.048 Uani 1 1 d U . .
H169 H 0.8273 0.4548 0.6098 0.057 Uiso 1 1 calc R . .
C170 C 0.8306(2) 0.50228(18) 0.5500(2) 0.038 Uani 1 1 d U . .
H170 H 0.7965 0.5036 0.5340 0.045 Uiso 1 1 calc R . .
C171 C 0.86564(16) 0.53189(15) 0.41434(18) 0.027 Uani 1 1 d U . .
H17A H 0.8986 0.5204 0.4322 0.032 Uiso 1 1 calc R . .
H17B H 0.8688 0.5525 0.3841 0.032 Uiso 1 1 calc R . .
C172 C 0.83782(17) 0.43736(15) 0.43812(18) 0.027 Uani 1 1 d U . .
C173 C 0.88596(17) 0.42791(16) 0.46851(19) 0.031 Uani 1 1 d U . .
H173 H 0.9122 0.4468 0.4645 0.037 Uiso 1 1 calc R . .
C174 C 0.89516(18) 0.39029(16) 0.5049(2) 0.036 Uani 1 1 d U . .
H174 H 0.9275 0.3841 0.5250 0.043 Uiso 1 1 calc R . .
C175 C 0.8563(2) 0.36190(17) 0.5113(2) 0.039 Uani 1 1 d U . .
H175 H 0.8626 0.3368 0.5356 0.047 Uiso 1 1 calc R . .
C176 C 0.8079(2) 0.37120(18) 0.4811(2) 0.041 Uani 1 1 d U . .
H176 H 0.7817 0.3523 0.4853 0.050 Uiso 1 1 calc R . .
C177 C 0.79865(18) 0.40922(17) 0.4444(2) 0.034 Uani 1 1 d U . .
H177 H 0.7663 0.4155 0.4243 0.041 Uiso 1 1 calc R . .
C178 C 0.85526(16) 0.46193(16) 0.33234(17) 0.028 Uani 1 1 d U . .
C179 C 0.86979(17) 0.41556(18) 0.32986(19) 0.035 Uani 1 1 d U . .
H179 H 0.8633 0.3943 0.3556 0.042 Uiso 1 1 calc R . .
C180 C 0.89412(19) 0.4013(2) 0.2885(2) 0.045 Uani 1 1 d U . .
H180 H 0.9040 0.3706 0.2871 0.053 Uiso 1 1 calc R . .
C181 C 0.9033(2) 0.4327(2) 0.2502(2) 0.051 Uani 1 1 d U . .
H181 H 0.9190 0.4232 0.2225 0.061 Uiso 1 1 calc R . .
C182 C 0.8895(2) 0.4782(2) 0.2526(2) 0.053 Uani 1 1 d U . .
H182 H 0.8966 0.4995 0.2271 0.064 Uiso 1 1 calc R . .
C183 C 0.8650(2) 0.4924(2) 0.2929(2) 0.044 Uani 1 1 d U . .
H183 H 0.8550 0.5231 0.2935 0.053 Uiso 1 1 calc R . .
C184 C 0.70931(15) 0.40144(14) 0.30644(17) 0.025 Uani 1 1 d U . .
C185 C 0.69148(18) 0.37287(17) 0.3438(2) 0.036 Uani 1 1 d U . .
H185 H 0.6665 0.3835 0.3602 0.043 Uiso 1 1 calc R . .
C186 C 0.71078(19) 0.32934(17) 0.3561(2) 0.040 Uani 1 1 d U . .
H186 H 0.6990 0.3107 0.3810 0.048 Uiso 1 1 calc R . .
C187 C 0.74766(19) 0.31315(16) 0.3316(2) 0.039 Uani 1 1 d U . .
H187 H 0.7601 0.2834 0.3395 0.047 Uiso 1 1 calc R . .
C188 C 0.76604(19) 0.34081(18) 0.2956(2) 0.040 Uani 1 1 d U . .
H188 H 0.7914 0.3300 0.2798 0.048 Uiso 1 1 calc R . .
C189 C 0.74675(17) 0.38483(16) 0.28277(19) 0.033 Uani 1 1 d U . .
H189 H 0.7590 0.4034 0.2581 0.040 Uiso 1 1 calc R . .
C190 C 0.69105(16) 0.47264(15) 0.22398(18) 0.028 Uani 1 1 d U . .
C191 C 0.6557(2) 0.45099(19) 0.1811(2) 0.038 Uani 1 1 d U . .
H191 H 0.6317 0.4318 0.1900 0.046 Uiso 1 1 calc R . .
C192 C 0.6566(2) 0.4581(2) 0.1259(2) 0.047 Uani 1 1 d U . .
H192 H 0.6330 0.4435 0.0978 0.057 Uiso 1 1 calc R . .
C193 C 0.6909(2) 0.4858(2) 0.1118(2) 0.052 Uani 1 1 d U . .
H193 H 0.6912 0.4899 0.0743 0.063 Uiso 1 1 calc R . .
C194 C 0.7256(2) 0.5083(2) 0.1530(3) 0.058 Uani 1 1 d U . .
H194 H 0.7485 0.5283 0.1432 0.069 Uiso 1 1 calc R . .
C195 C 0.7264(2) 0.50082(19) 0.2101(2) 0.043 Uani 1 1 d U . .
H195 H 0.7506 0.5149 0.2380 0.052 Uiso 1 1 calc R . .
C196 C 0.62770(15) 0.46547(14) 0.30288(16) 0.024 Uani 1 1 d U . .
H196 H 0.6072 0.4401 0.3036 0.029 Uiso 1 1 calc R . .
C73A C 0.4837(2) -0.08671(17) 0.2844(2) 0.043 Uani 1 1 d U . .
H73A H 0.5046 -0.0722 0.3149 0.051 Uiso 1 1 calc R . .
C197 C 0.59522(16) 0.54415(15) 0.23315(17) 0.025 Uani 1 1 d U . .
C198 C 0.62471(18) 0.57638(16) 0.2151(2) 0.033 Uani 1 1 d U . .
H198 H 0.6514 0.5896 0.2408 0.039 Uiso 1 1 calc R . .
C199 C 0.6153(2) 0.58945(19) 0.1593(2) 0.040 Uani 1 1 d U . .
H199 H 0.6354 0.6112 0.1475 0.049 Uiso 1 1 calc R . .
C200 C 0.5749(2) 0.56946(18) 0.1208(2) 0.039 Uani 1 1 d U . .
H200 H 0.5686 0.5777 0.0831 0.047 Uiso 1 1 calc R . .
C201 C 0.5450(2) 0.53787(18) 0.1383(2) 0.037 Uani 1 1 d U . .
H201 H 0.5181 0.5249 0.1126 0.045 Uiso 1 1 calc R . .
C202 C 0.55453(16) 0.52505(17) 0.19450(18) 0.030 Uani 1 1 d U . .
H202 H 0.5339 0.5038 0.2064 0.036 Uiso 1 1 calc R . .
C203 C 0.54734(15) 0.52364(16) 0.32080(17) 0.026 Uani 1 1 d U . .
C204 C 0.52204(16) 0.56564(17) 0.31930(19) 0.032 Uani 1 1 d U . .
H204 H 0.5351 0.5923 0.3071 0.039 Uiso 1 1 calc R . .
C205 C 0.47720(17) 0.56775(18) 0.3361(2) 0.038 Uani 1 1 d U . .
H205 H 0.4607 0.5959 0.3357 0.045 Uiso 1 1 calc R . .
C206 C 0.45764(18) 0.52846(19) 0.35314(19) 0.039 Uani 1 1 d U . .
H206 H 0.4280 0.5300 0.3649 0.046 Uiso 1 1 calc R . .
C207 C 0.48120(17) 0.48693(19) 0.3530(2) 0.038 Uani 1 1 d U . .
H207 H 0.4671 0.4603 0.3639 0.046 Uiso 1 1 calc R . .
C208 C 0.52642(15) 0.48406(17) 0.33656(17) 0.030 Uani 1 1 d U . .
H208 H 0.5422 0.4556 0.3363 0.036 Uiso 1 1 calc R . .
C209 C 0.04591(17) 0.07308(15) 0.10501(19) 0.029 Uani 1 1 d U . .
C210 C 0.03817(16) 0.09586(15) 0.14361(18) 0.028 Uani 1 1 d U . .
C211 C 0.03068(17) 0.12383(15) 0.18937(18) 0.029 Uani 1 1 d U . .
C212 C -0.01077(18) 0.11732(18) 0.2122(2) 0.038 Uani 1 1 d U . .
H212 H -0.0336 0.0942 0.1978 0.045 Uiso 1 1 calc R . .
C213 C -0.01838(18) 0.14456(18) 0.2555(2) 0.037 Uani 1 1 d U . .
H213 H -0.0462 0.1395 0.2700 0.045 Uiso 1 1 calc R . .
C214 C 0.01487(17) 0.17920(15) 0.27767(18) 0.030 Uani 1 1 d U . .
C215 C 0.05572(17) 0.18738(15) 0.25497(18) 0.028 Uani 1 1 d U . .
H215 H 0.0779 0.2112 0.2688 0.034 Uiso 1 1 calc R . .
C216 C 0.06320(18) 0.15979(16) 0.21161(19) 0.032 Uani 1 1 d U . .
H216 H 0.0907 0.1654 0.1968 0.039 Uiso 1 1 calc R . .
C217 C 0.03688(16) 0.23023(15) 0.36162(18) 0.028 Uani 1 1 d U . .
C218 C 0.01478(17) 0.25273(15) 0.40600(18) 0.030 Uani 1 1 d U . .
C219 C -0.03407(19) 0.26718(17) 0.3958(2) 0.037 Uani 1 1 d U . .
H219 H -0.0548 0.2634 0.3602 0.045 Uiso 1 1 calc R . .
C220 C -0.0527(2) 0.28723(19) 0.4378(2) 0.046 Uani 1 1 d U . .
H220 H -0.0856 0.2972 0.4306 0.055 Uiso 1 1 calc R . .
C221 C -0.0211(2) 0.29244(17) 0.4916(2) 0.041 Uani 1 1 d U . .
H221 H -0.0333 0.3055 0.5203 0.049 Uiso 1 1 calc R . .
C222 C 0.0277(2) 0.27825(16) 0.50160(19) 0.036 Uani 1 1 d U . .
H222 H 0.0485 0.2816 0.5372 0.044 Uiso 1 1 calc R . .
C223 C 0.04623(19) 0.25884(15) 0.45863(19) 0.033 Uani 1 1 d U . .
H223 H 0.0795 0.2500 0.4652 0.040 Uiso 1 1 calc R . .
C224 C 0.07365(16) 0.01027(14) 0.01019(18) 0.025 Uani 1 1 d U . .
C225 C 0.09081(16) -0.02304(14) -0.00828(17) 0.025 Uani 1 1 d U . .
C226 C 0.11133(16) -0.06178(14) -0.03164(17) 0.024 Uani 1 1 d U . .
C227 C 0.08239(17) -0.08796(15) -0.07561(19) 0.029 Uani 1 1 d U . .
H227 H 0.0487 -0.0810 -0.0885 0.034 Uiso 1 1 calc R . .
C228 C 0.10229(16) -0.12365(15) -0.10025(18) 0.027 Uani 1 1 d U . .
H228 H 0.0822 -0.1400 -0.1298 0.032 Uiso 1 1 calc R . .
C229 C 0.15244(16) -0.13556(14) -0.08118(18) 0.026 Uani 1 1 d U . .
C230 C 0.18221(17) -0.11041(15) -0.03758(18) 0.029 Uani 1 1 d U . .
H230 H 0.2159 -0.1176 -0.0250 0.035 Uiso 1 1 calc R . .
C231 C 0.16188(17) -0.07464(15) -0.01277(18) 0.028 Uani 1 1 d U . .
H231 H 0.1820 -0.0587 0.0171 0.034 Uiso 1 1 calc R . .
C232 C 0.21842(16) -0.18154(16) -0.11011(19) 0.031 Uani 1 1 d U . .
C233 C 0.22749(17) -0.22346(16) -0.1418(2) 0.033 Uani 1 1 d U . .
C234 C 0.19688(18) -0.26229(16) -0.1492(2) 0.035 Uani 1 1 d U . .
H234 H 0.1674 -0.2616 -0.1371 0.042 Uiso 1 1 calc R . .
C235 C 0.2095(2) -0.30185(19) -0.1740(2) 0.046 Uani 1 1 d U . .
H235 H 0.1901 -0.3284 -0.1758 0.055 Uiso 1 1 calc R . .
C236 C 0.2511(2) -0.3019(2) -0.1964(3) 0.052 Uani 1 1 d U . .
H236 H 0.2581 -0.3276 -0.2161 0.063 Uiso 1 1 calc R . .
C237 C 0.2824(2) -0.2633(2) -0.1893(3) 0.053 Uani 1 1 d U . .
H237 H 0.3109 -0.2636 -0.2033 0.064 Uiso 1 1 calc R . .
C238 C 0.2712(2) -0.22448(19) -0.1613(2) 0.046 Uani 1 1 d U . .
H238 H 0.2927 -0.1992 -0.1555 0.055 Uiso 1 1 calc R . .
C239 C 0.23536(16) 0.00905(18) 0.12936(16) 0.031 Uani 1 1 d U . .
C240 C 0.26273(18) 0.0500(2) 0.13015(19) 0.039 Uani 1 1 d U . .
H240 H 0.2499 0.0779 0.1395 0.046 Uiso 1 1 calc R . .
C241 C 0.30917(18) 0.0489(2) 0.1169(2) 0.046 Uani 1 1 d U . .
H241 H 0.3277 0.0759 0.1179 0.055 Uiso 1 1 calc R . .
C242 C 0.32748(19) 0.0074(2) 0.1022(2) 0.051 Uani 1 1 d U . .
H242 H 0.3580 0.0068 0.0923 0.062 Uiso 1 1 calc R . .
C243 C 0.30102(19) -0.0331(2) 0.1019(2) 0.051 Uani 1 1 d U . .
H243 H 0.3140 -0.0608 0.0924 0.061 Uiso 1 1 calc R . .
C244 C 0.25472(17) -0.0326(2) 0.11587(19) 0.039 Uani 1 1 d U . .
H244 H 0.2371 -0.0600 0.1161 0.047 Uiso 1 1 calc R . .
C245 C 0.18843(15) 0.03492(14) 0.21537(17) 0.024 Uani 1 1 d U . .
C246 C 0.15724(17) 0.06739(15) 0.23223(18) 0.028 Uani 1 1 d U . .
H246 H 0.1294 0.0787 0.2066 0.034 Uiso 1 1 calc R . .
C247 C 0.1680(2) 0.08255(17) 0.2873(2) 0.038 Uani 1 1 d U . .
H247 H 0.1471 0.1040 0.2984 0.045 Uiso 1 1 calc R . .
C248 C 0.2093(2) 0.06636(17) 0.32590(19) 0.035 Uani 1 1 d U . .
H248 H 0.2166 0.0770 0.3627 0.043 Uiso 1 1 calc R . .
C249 C 0.23999(18) 0.03380(17) 0.30885(18) 0.033 Uani 1 1 d U . .
H249 H 0.2679 0.0225 0.3345 0.039 Uiso 1 1 calc R . .
C250 C 0.22925(17) 0.01829(16) 0.25453(18) 0.030 Uani 1 1 d U . .
H250 H 0.2498 -0.0038 0.2439 0.036 Uiso 1 1 calc R . .
C251 C 0.15302(15) -0.04515(14) 0.14716(17) 0.024 Uani 1 1 d U . .
H25A H 0.1735 -0.0599 0.1802 0.028 Uiso 1 1 calc R . .
H25B H 0.1569 -0.0622 0.1144 0.028 Uiso 1 1 calc R . .
C252 C 0.08742(17) -0.03249(14) 0.22339(17) 0.027 Uani 1 1 d U . .
C253 C 0.0481(2) -0.00771(18) 0.2336(2) 0.041 Uani 1 1 d U . .
H253 H 0.0231 0.0027 0.2037 0.049 Uiso 1 1 calc R . .
C254 C 0.0452(3) 0.0020(2) 0.2881(2) 0.056 Uani 1 1 d U . .
H254 H 0.0182 0.0185 0.2947 0.067 Uiso 1 1 calc R . .
C255 C 0.0823(2) -0.0127(2) 0.3322(2) 0.050 Uani 1 1 d U . .
H255 H 0.0808 -0.0057 0.3687 0.060 Uiso 1 1 calc R . .
C256 C 0.1210(2) -0.03713(19) 0.3229(2) 0.044 Uani 1 1 d U . .
H256 H 0.1459 -0.0469 0.3532 0.052 Uiso 1 1 calc R . .
C257 C 0.12447(19) -0.04818(17) 0.26806(19) 0.034 Uani 1 1 d U . .
H257 H 0.1510 -0.0656 0.2620 0.041 Uiso 1 1 calc R . .
C258 C 0.07209(16) -0.10717(14) 0.14447(17) 0.025 Uani 1 1 d U . .
C259 C 0.08029(18) -0.13159(16) 0.0989(2) 0.035 Uani 1 1 d U . .
H259 H 0.0963 -0.1173 0.0741 0.042 Uiso 1 1 calc R . .
C260 C 0.06470(19) -0.17757(16) 0.0900(2) 0.039 Uani 1 1 d U . .
H260 H 0.0704 -0.1938 0.0594 0.047 Uiso 1 1 calc R . .
C261 C 0.0405(2) -0.19921(16) 0.1271(2) 0.039 Uani 1 1 d U . .
H261 H 0.0294 -0.2296 0.1208 0.047 Uiso 1 1 calc R . .
C262 C 0.0332(2) -0.17534(17) 0.1728(2) 0.043 Uani 1 1 d U . .
H262 H 0.0181 -0.1899 0.1983 0.051 Uiso 1 1 calc R . .
C263 C 0.04820(18) -0.12968(16) 0.1813(2) 0.035 Uani 1 1 d U . .
H263 H 0.0423 -0.1137 0.2119 0.041 Uiso 1 1 calc R . .
C264 C -0.07178(16) -0.04293(16) 0.11361(18) 0.028 Uani 1 1 d U . .
C265 C -0.07559(19) -0.08977(19) 0.1233(2) 0.042 Uani 1 1 d U . .
H265 H -0.0641 -0.1109 0.1007 0.050 Uiso 1 1 calc R . .
C266 C -0.0960(2) -0.1056(2) 0.1655(2) 0.053 Uani 1 1 d U . .
H266 H -0.0986 -0.1373 0.1710 0.063 Uiso 1 1 calc R . .
C267 C -0.1127(2) -0.0751(2) 0.1997(2) 0.050 Uani 1 1 d U . .
H267 H -0.1266 -0.0860 0.2283 0.060 Uiso 1 1 calc R . .
C268 C -0.1087(2) -0.0282(2) 0.1916(2) 0.052 Uani 1 1 d U . .
H268 H -0.1198 -0.0073 0.2147 0.063 Uiso 1 1 calc R . .
C269 C -0.0883(2) -0.0124(2) 0.1490(2) 0.047 Uani 1 1 d U . .
H269 H -0.0855 0.0193 0.1438 0.056 Uiso 1 1 calc R . .
C270 C -0.05670(16) -0.06782(15) 0.00691(18) 0.027 Uani 1 1 d U . .
C271 C -0.01870(18) -0.09408(16) -0.0045(2) 0.034 Uani 1 1 d U . .
H271 H 0.0142 -0.0863 0.0118 0.041 Uiso 1 1 calc R . .
C272 C -0.0288(2) -0.13198(18) -0.0400(2) 0.042 Uani 1 1 d U . .
H272 H -0.0027 -0.1498 -0.0466 0.051 Uiso 1 1 calc R . .
C273 C -0.07746(19) -0.14323(17) -0.0656(2) 0.039 Uani 1 1 d U . .
H273 H -0.0843 -0.1686 -0.0896 0.047 Uiso 1 1 calc R . .
C274 C -0.11562(19) -0.11695(17) -0.0555(2) 0.039 Uani 1 1 d U . .
H274 H -0.1484 -0.1244 -0.0733 0.046 Uiso 1 1 calc R . .
C275 C -0.10648(16) -0.07931(17) -0.01941(19) 0.032 Uani 1 1 d U . .
H275 H -0.1328 -0.0619 -0.0126 0.039 Uiso 1 1 calc R . .
C276 C -0.08203(17) 0.02701(15) 0.0301(2) 0.030 Uani 1 1 d U . .
H27A H -0.0856 0.0476 0.0602 0.036 Uiso 1 1 calc R . .
H27B H -0.1149 0.0159 0.0114 0.036 Uiso 1 1 calc R . .
C277 C -0.07867(19) 0.02497(18) -0.0844(2) 0.039 Uani 1 1 d U . .
C278 C -0.1287(2) 0.0239(2) -0.1107(2) 0.050 Uani 1 1 d U . .
H278 H -0.1512 0.0432 -0.0988 0.060 Uiso 1 1 calc R . .
C279 C -0.1452(2) -0.0068(2) -0.1557(3) 0.061 Uani 1 1 d U . .
H279 H -0.1789 -0.0075 -0.1737 0.073 Uiso 1 1 calc R . .
C280 C -0.1142(3) -0.0345(2) -0.1731(2) 0.060 Uani 1 1 d U . .
H280 H -0.1261 -0.0550 -0.2025 0.072 Uiso 1 1 calc R . .
C281 C -0.0630(2) -0.0332(2) -0.1473(2) 0.053 Uani 1 1 d U . .
H281 H -0.0408 -0.0527 -0.1592 0.064 Uiso 1 1 calc R . .
C282 C -0.0462(2) -0.00274(19) -0.1042(2) 0.042 Uani 1 1 d U . .
H282 H -0.0122 -0.0008 -0.0881 0.050 Uiso 1 1 calc R . .
C283 C -0.08913(18) 0.11321(17) -0.0299(3) 0.043 Uani 1 1 d U . .
C284 C -0.1069(2) 0.1335(2) -0.0824(3) 0.051 Uani 1 1 d U . .
H284 H -0.1033 0.1184 -0.1147 0.062 Uiso 1 1 calc R . .
C285 C -0.1301(2) 0.1767(2) -0.0861(3) 0.063 Uani 1 1 d U . .
H285 H -0.1428 0.1895 -0.1213 0.075 Uiso 1 1 calc R . .
C286 C -0.1347(2) 0.1997(2) -0.0417(4) 0.069 Uani 1 1 d U . .
H286 H -0.1506 0.2283 -0.0457 0.083 Uiso 1 1 calc R . .
C287 C -0.1158(3) 0.1815(2) 0.0119(4) 0.069 Uani 1 1 d U . .
H287 H -0.1186 0.1979 0.0436 0.083 Uiso 1 1 calc R . .
C288 C -0.0928(2) 0.1386(2) 0.0169(3) 0.059 Uani 1 1 d U . .
H288 H -0.0794 0.1266 0.0524 0.071 Uiso 1 1 calc R . .
C289 C 0.01572(16) 0.15164(16) -0.09087(18) 0.030 Uani 1 1 d U . .
C290 C 0.00874(18) 0.11646(18) -0.1307(2) 0.036 Uani 1 1 d U . .
H290 H 0.0218 0.0872 -0.1207 0.043 Uiso 1 1 calc R . .
C291 C -0.0179(2) 0.1251(2) -0.1858(2) 0.049 Uani 1 1 d U . .
H291 H -0.0234 0.1014 -0.2122 0.059 Uiso 1 1 calc R . .
C292 C -0.0362(2) 0.1693(2) -0.2005(2) 0.055 Uani 1 1 d U . .
H292 H -0.0535 0.1753 -0.2372 0.066 Uiso 1 1 calc R . .
C293 C -0.0287(2) 0.2041(2) -0.1612(2) 0.055 Uani 1 1 d U . .
H293 H -0.0410 0.2336 -0.1714 0.066 Uiso 1 1 calc R . .
C294 C -0.0032(2) 0.19544(19) -0.1066(2) 0.043 Uani 1 1 d U . .
H294 H 0.0013 0.2191 -0.0802 0.052 Uiso 1 1 calc R . .
C295 C 0.05207(16) 0.18909(14) 0.02110(17) 0.029 Uani 1 1 d U . .
C296 C 0.02421(19) 0.19037(17) 0.0614(2) 0.037 Uani 1 1 d U . .
H296 H 0.0049 0.1649 0.0660 0.044 Uiso 1 1 calc R . .
C297 C 0.0247(2) 0.22902(18) 0.0948(2) 0.045 Uani 1 1 d U . .
H297 H 0.0051 0.2297 0.1208 0.054 Uiso 1 1 calc R . .
C298 C 0.0539(2) 0.26594(18) 0.0897(2) 0.049 Uani 1 1 d U . .
H298 H 0.0551 0.2914 0.1131 0.059 Uiso 1 1 calc R . .
C299 C 0.0819(2) 0.26563(18) 0.0498(2) 0.047 Uani 1 1 d U . .
H299 H 0.1016 0.2910 0.0460 0.056 Uiso 1 1 calc R . .
C300 C 0.08038(18) 0.22752(16) 0.0157(2) 0.037 Uani 1 1 d U . .
H300 H 0.0988 0.2277 -0.0116 0.045 Uiso 1 1 calc R . .
C301 C 0.11403(16) 0.13180(15) -0.03049(17) 0.025 Uani 1 1 d U . .
H30A H 0.1254 0.1620 -0.0393 0.030 Uiso 1 1 calc R . .
H30B H 0.1141 0.1113 -0.0618 0.030 Uiso 1 1 calc R . .
C302 C 0.18163(15) 0.16040(14) 0.07341(17) 0.025 Uani 1 1 d U . .
C303 C 0.17688(16) 0.16344(15) 0.12838(18) 0.029 Uani 1 1 d U . .
H303 H 0.1621 0.1392 0.1435 0.034 Uiso 1 1 calc R . .
C304 C 0.19377(17) 0.20211(16) 0.1611(2) 0.034 Uani 1 1 d U . .
H304 H 0.1896 0.2039 0.1976 0.041 Uiso 1 1 calc R . .
C305 C 0.21673(18) 0.23784(16) 0.1394(2) 0.037 Uani 1 1 d U . .
H305 H 0.2285 0.2635 0.1614 0.044 Uiso 1 1 calc R . .
C306 C 0.22219(18) 0.23545(16) 0.0852(2) 0.038 Uani 1 1 d U . .
H306 H 0.2379 0.2594 0.0709 0.045 Uiso 1 1 calc R . .
C307 C 0.20431(17) 0.19745(16) 0.0517(2) 0.034 Uani 1 1 d U . .
H307 H 0.2074 0.1965 0.0148 0.041 Uiso 1 1 calc R . .
C308 C 0.20539(15) 0.08592(15) 0.00155(17) 0.026 Uani 1 1 d U . .
C309 C 0.24975(17) 0.10685(17) -0.0005(2) 0.035 Uani 1 1 d U . .
H309 H 0.2587 0.1345 0.0186 0.042 Uiso 1 1 calc R . .
C310 C 0.28145(18) 0.08734(18) -0.0308(2) 0.039 Uani 1 1 d U . .
H310 H 0.3106 0.1026 -0.0330 0.046 Uiso 1 1 calc R . .
C311 C 0.26971(18) 0.04540(18) -0.0574(2) 0.036 Uani 1 1 d U . .
H311 H 0.2907 0.0323 -0.0778 0.044 Uiso 1 1 calc R . .
C312 C 0.22665(19) 0.02311(18) -0.0537(2) 0.040 Uani 1 1 d U . .
H312 H 0.2188 -0.0055 -0.0708 0.048 Uiso 1 1 calc R . .
C313 C 0.19516(18) 0.04325(16) -0.0246(2) 0.033 Uani 1 1 d U . .
H313 H 0.1661 0.0278 -0.0224 0.040 Uiso 1 1 calc R . .
C314 C 0.23657(16) 0.52054(15) 0.07461(18) 0.027 Uani 1 1 d U . .
C315 C 0.22755(16) 0.48353(15) 0.05108(18) 0.029 Uani 1 1 d U . .
C316 C 0.21500(16) 0.43937(14) 0.02393(18) 0.029 Uani 1 1 d U . .
C317 C 0.16751(18) 0.43264(16) -0.0116(2) 0.036 Uani 1 1 d U . .
H317 H 0.1445 0.4568 -0.0178 0.043 Uiso 1 1 calc R . .
C318 C 0.15461(18) 0.39012(18) -0.0377(2) 0.040 Uani 1 1 d U . .
H318 H 0.1228 0.3858 -0.0605 0.048 Uiso 1 1 calc R . .
C319 C 0.18907(17) 0.35387(16) -0.0299(2) 0.034 Uani 1 1 d U . .
C320 C 0.23607(17) 0.35945(15) 0.0064(2) 0.034 Uani 1 1 d U . .
H320 H 0.2588 0.3351 0.0130 0.040 Uiso 1 1 calc R . .
C321 C 0.24824(17) 0.40236(15) 0.03264(19) 0.031 Uani 1 1 d U . .
H321 H 0.2795 0.4062 0.0567 0.038 Uiso 1 1 calc R . .
C322 C 0.20040(17) 0.27512(16) -0.06810(18) 0.034 Uani 1 1 d U . .
C323 C 0.17351(19) 0.23704(17) -0.10378(19) 0.037 Uani 1 1 d U . .
C324 C 0.1241(2) 0.2407(2) -0.1353(2) 0.045 Uani 1 1 d U . .
H324 H 0.1061 0.2678 -0.1348 0.054 Uiso 1 1 calc R . .
C325 C 0.1026(2) 0.2031(2) -0.1674(2) 0.049 Uani 1 1 d U . .
H325 H 0.0697 0.2052 -0.1880 0.059 Uiso 1 1 calc R . .
C326 C 0.1285(2) 0.16324(19) -0.1693(2) 0.045 Uani 1 1 d U . .
H326 H 0.1135 0.1387 -0.1916 0.054 Uiso 1 1 calc R . .
C327 C 0.1772(2) 0.15924(18) -0.1380(2) 0.042 Uani 1 1 d U . .
H327 H 0.1948 0.1319 -0.1388 0.051 Uiso 1 1 calc R . .
C328 C 0.1994(2) 0.19610(17) -0.1057(2) 0.039 Uani 1 1 d U . .
H328 H 0.2322 0.1935 -0.0849 0.047 Uiso 1 1 calc R . .
C329 C 0.22963(17) 0.60820(15) 0.15028(18) 0.029 Uani 1 1 d U . .
C330 C 0.24184(17) 0.63697(15) 0.18673(18) 0.031 Uani 1 1 d U . .
C331 C 0.25788(17) 0.66904(16) 0.23263(18) 0.033 Uani 1 1 d U . .
C332 C 0.2412(2) 0.6668(2) 0.2809(2) 0.053 Uani 1 1 d U . .
H332 H 0.2159 0.6460 0.2826 0.063 Uiso 1 1 calc R . .
C333 C 0.2601(2) 0.6941(2) 0.3270(2) 0.051 Uani 1 1 d U . .
H333 H 0.2492 0.6901 0.3597 0.061 Uiso 1 1 calc R . .
C334 C 0.29579(18) 0.72754(16) 0.32441(18) 0.033 Uani 1 1 d U . .
C335 C 0.3136(2) 0.7310(2) 0.2764(2) 0.051 Uani 1 1 d U . .
H335 H 0.3378 0.7529 0.2742 0.061 Uiso 1 1 calc R . .
C336 C 0.2953(2) 0.7020(2) 0.2320(2) 0.052 Uani 1 1 d U . .
H336 H 0.3081 0.7042 0.2003 0.062 Uiso 1 1 calc R . .
C337 C 0.35050(18) 0.78710(16) 0.38116(19) 0.034 Uani 1 1 d U . .
C338 C 0.36439(17) 0.81018(16) 0.4378(2) 0.034 Uani 1 1 d U . .
C339 C 0.34281(18) 0.80011(16) 0.4817(2) 0.036 Uani 1 1 d U . .
H339 H 0.3179 0.7777 0.4774 0.043 Uiso 1 1 calc R . .
C340 C 0.3586(2) 0.82385(18) 0.5332(2) 0.041 Uani 1 1 d U . .
H340 H 0.3438 0.8174 0.5627 0.049 Uiso 1 1 calc R . .
C341 C 0.3959(2) 0.85654(19) 0.5395(2) 0.044 Uani 1 1 d U . .
H341 H 0.4064 0.8718 0.5736 0.053 Uiso 1 1 calc R . .
C342 C 0.41793(19) 0.86694(19) 0.4961(2) 0.045 Uani 1 1 d U . .
H342 H 0.4429 0.8892 0.5005 0.054 Uiso 1 1 calc R . .
C343 C 0.40211(17) 0.84350(17) 0.4454(2) 0.038 Uani 1 1 d U . .
H343 H 0.4170 0.8502 0.4160 0.045 Uiso 1 1 calc R . .
C344 C 0.32168(16) 0.67925(16) 0.03833(19) 0.032 Uani 1 1 d U . .
C345 C 0.3324(2) 0.69888(18) 0.0913(2) 0.045 Uani 1 1 d U . .
H345 H 0.3302 0.6811 0.1223 0.053 Uiso 1 1 calc R . .
C346 C 0.3464(2) 0.7456(2) 0.0982(3) 0.056 Uani 1 1 d U . .
H346 H 0.3538 0.7587 0.1338 0.067 Uiso 1 1 calc R . .
C347 C 0.3491(2) 0.7718(2) 0.0534(3) 0.054 Uani 1 1 d U . .
H347 H 0.3581 0.8028 0.0583 0.065 Uiso 1 1 calc R . .
C348 C 0.3385(2) 0.7526(2) -0.0004(2) 0.049 Uani 1 1 d U . .
H348 H 0.3400 0.7707 -0.0312 0.058 Uiso 1 1 calc R . .
C349 C 0.32558(19) 0.70634(18) -0.0073(2) 0.041 Uani 1 1 d U . .
H349 H 0.3195 0.6932 -0.0429 0.050 Uiso 1 1 calc R . .
C350 C 0.34771(16) 0.59101(17) 0.00079(18) 0.032 Uani 1 1 d U . .
C351 C 0.39500(19) 0.6083(2) 0.0060(3) 0.051 Uani 1 1 d U . .
H351 H 0.4030 0.6373 0.0220 0.061 Uiso 1 1 calc R . .
C352 C 0.4314(2) 0.5827(2) -0.0125(3) 0.058 Uani 1 1 d U . .
H352 H 0.4630 0.5952 -0.0096 0.069 Uiso 1 1 calc R . .
C353 C 0.4204(2) 0.5396(2) -0.0347(2) 0.049 Uani 1 1 d U . .
H353 H 0.4449 0.5223 -0.0456 0.059 Uiso 1 1 calc R . .
C354 C 0.37316(19) 0.5217(2) -0.0410(2) 0.044 Uani 1 1 d U . .
H354 H 0.3654 0.4928 -0.0574 0.052 Uiso 1 1 calc R . .
C355 C 0.33702(18) 0.54689(18) -0.0229(2) 0.038 Uani 1 1 d U . .
H355 H 0.3054 0.5343 -0.0264 0.045 Uiso 1 1 calc R . .
C356 C 0.24511(15) 0.62137(15) -0.02673(17) 0.025 Uani 1 1 d U . .
H35A H 0.2427 0.5931 -0.0486 0.031 Uiso 1 1 calc R . .
H35B H 0.2478 0.6472 -0.0511 0.031 Uiso 1 1 calc R . .
C357 C 0.18554(16) 0.68888(15) 0.01891(17) 0.027 Uani 1 1 d U . .
C358 C 0.16213(18) 0.69834(16) 0.06171(19) 0.033 Uani 1 1 d U . .
H358 H 0.1484 0.6743 0.0783 0.040 Uiso 1 1 calc R . .
C359 C 0.1590(2) 0.74377(18) 0.0802(2) 0.043 Uani 1 1 d U . .
H359 H 0.1420 0.7500 0.1079 0.052 Uiso 1 1 calc R . .
C360 C 0.1808(2) 0.77910(18) 0.0575(2) 0.043 Uani 1 1 d U . .
H360 H 0.1797 0.8092 0.0706 0.052 Uiso 1 1 calc R . .
C361 C 0.2045(2) 0.76986(17) 0.0151(2) 0.040 Uani 1 1 d U . .
H361 H 0.2193 0.7939 -0.0003 0.049 Uiso 1 1 calc R . .
C362 C 0.20646(18) 0.72519(16) -0.00464(19) 0.033 Uani 1 1 d U . .
H362 H 0.2219 0.7195 -0.0338 0.039 Uiso 1 1 calc R . .
C363 C 0.14159(15) 0.61992(15) -0.06493(17) 0.025 Uani 1 1 d U . .
C364 C 0.13303(17) 0.57443(15) -0.08369(18) 0.028 Uani 1 1 d U . .
H364 H 0.1501 0.5504 -0.0621 0.033 Uiso 1 1 calc R . .
C365 C 0.09943(18) 0.56434(18) -0.1340(2) 0.036 Uani 1 1 d U . .
H365 H 0.0945 0.5339 -0.1465 0.043 Uiso 1 1 calc R . .
C366 C 0.07346(17) 0.59981(18) -0.16537(18) 0.036 Uani 1 1 d U . .
H366 H 0.0507 0.5933 -0.1990 0.043 Uiso 1 1 calc R . .
C367 C 0.08088(16) 0.64501(18) -0.14724(18) 0.035 Uani 1 1 d U . .
H367 H 0.0630 0.6687 -0.1686 0.041 Uiso 1 1 calc R . .
C368 C 0.11525(15) 0.65544(16) -0.09662(17) 0.028 Uani 1 1 d U . .
H368 H 0.1203 0.6859 -0.0845 0.034 Uiso 1 1 calc R . .
C369 C 0.05938(15) 0.55224(15) 0.00611(18) 0.027 Uani 1 1 d U . .
C370 C 0.03734(15) 0.59104(16) -0.02328(18) 0.028 Uani 1 1 d U . .
H370 H 0.0461 0.6204 -0.0087 0.034 Uiso 1 1 calc R . .
C371 C 0.00241(16) 0.58647(18) -0.07419(19) 0.035 Uani 1 1 d U . .
H371 H -0.0129 0.6125 -0.0929 0.042 Uiso 1 1 calc R . .
C372 C -0.00946(16) 0.54251(18) -0.09698(19) 0.035 Uani 1 1 d U . .
H372 H -0.0321 0.5391 -0.1314 0.042 Uiso 1 1 calc R . .
C373 C 0.01266(17) 0.50447(18) -0.0681(2) 0.036 Uani 1 1 d U . .
H373 H 0.0047 0.4752 -0.0834 0.043 Uiso 1 1 calc R . .
C374 C 0.04634(17) 0.50828(16) -0.01703(18) 0.032 Uani 1 1 d U . .
H374 H 0.0604 0.4819 0.0020 0.038 Uiso 1 1 calc R . .
C375 C 0.07464(17) 0.59749(15) 0.11284(18) 0.028 Uani 1 1 d U . .
C376 C 0.02297(17) 0.59714(18) 0.1061(2) 0.033 Uani 1 1 d U . .
H376 H 0.0033 0.5783 0.0789 0.040 Uiso 1 1 calc R . .
C377 C 0.0010(2) 0.62412(19) 0.1392(2) 0.041 Uani 1 1 d U . .
H377 H -0.0334 0.6225 0.1349 0.050 Uiso 1 1 calc R . .
C378 C 0.0282(2) 0.6533(2) 0.1784(2) 0.048 Uani 1 1 d U . .
H378 H 0.0127 0.6718 0.2002 0.058 Uiso 1 1 calc R . .
C379 C 0.0806(2) 0.6550(2) 0.1852(2) 0.045 Uani 1 1 d U . .
H379 H 0.1000 0.6751 0.2111 0.054 Uiso 1 1 calc R . .
C380 C 0.10276(18) 0.62645(17) 0.1529(2) 0.032 Uani 1 1 d U . .
H380 H 0.1373 0.6267 0.1583 0.039 Uiso 1 1 calc R . .
C381 C 0.10678(16) 0.50272(15) 0.10380(18) 0.028 Uani 1 1 d U . .
H38A H 0.1144 0.4796 0.0784 0.034 Uiso 1 1 calc R . .
H38B H 0.0739 0.4960 0.1096 0.034 Uiso 1 1 calc R . .
C382 C 0.12062(18) 0.52240(16) 0.22194(18) 0.032 Uani 1 1 d U . .
C383 C 0.07134(19) 0.51097(18) 0.2208(2) 0.038 Uani 1 1 d U . .
H383 H 0.0541 0.4906 0.1937 0.045 Uiso 1 1 calc R . .
C384 C 0.0480(2) 0.5298(2) 0.2596(2) 0.047 Uani 1 1 d U . .
H384 H 0.0150 0.5224 0.2582 0.057 Uiso 1 1 calc R . .
C385 C 0.0740(2) 0.5598(2) 0.3009(2) 0.050 Uani 1 1 d U . .
H385 H 0.0584 0.5722 0.3272 0.060 Uiso 1 1 calc R . .
C386 C 0.1219(2) 0.5708(2) 0.3026(2) 0.051 Uani 1 1 d U . .
H386 H 0.1391 0.5908 0.3302 0.061 Uiso 1 1 calc R . .
C387 C 0.1462(2) 0.5524(2) 0.2634(2) 0.044 Uani 1 1 d U . .
H387 H 0.1792 0.5602 0.2650 0.053 Uiso 1 1 calc R . .
C388 C 0.15383(16) 0.43706(15) 0.18125(17) 0.028 Uani 1 1 d U . .
C389 C 0.13240(19) 0.41396(17) 0.2197(2) 0.036 Uani 1 1 d U . .
H389 H 0.1188 0.4307 0.2448 0.043 Uiso 1 1 calc R . .
C390 C 0.1315(2) 0.36579(18) 0.2205(2) 0.042 Uani 1 1 d U . .
H390 H 0.1167 0.3507 0.2458 0.050 Uiso 1 1 calc R . .
C391 C 0.1521(2) 0.34021(17) 0.1846(2) 0.041 Uani 1 1 d U . .
H391 H 0.1505 0.3081 0.1848 0.049 Uiso 1 1 calc R . .
C392 C 0.1755(2) 0.36305(18) 0.1478(2) 0.042 Uani 1 1 d U . .
H392 H 0.1911 0.3462 0.1245 0.051 Uiso 1 1 calc R . .
C393 C 0.17537(18) 0.41067(17) 0.1460(2) 0.037 Uani 1 1 d U . .
H393 H 0.1901 0.4256 0.1204 0.044 Uiso 1 1 calc R . .
C394 C 0.27254(14) 0.51918(15) 0.30185(13) 0.051 Uani 1 1 d GU . .
C395 C 0.28083(15) 0.55746(14) 0.33715(17) 0.068 Uani 1 1 d GU . .
H395 H 0.2991 0.5824 0.3289 0.082 Uiso 1 1 calc R . .
C396 C 0.26175(18) 0.55840(16) 0.38471(15) 0.087 Uani 1 1 d GU . .
H396 H 0.2673 0.5840 0.4083 0.105 Uiso 1 1 calc R . .
C397 C 0.23437(17) 0.5211(2) 0.39697(14) 0.079 Uani 1 1 d GU . .
H397 H 0.2216 0.5217 0.4288 0.095 Uiso 1 1 calc R . .
C398 C 0.22607(15) 0.48279(16) 0.36168(17) 0.076 Uani 1 1 d GU . .
H398 H 0.2078 0.4578 0.3699 0.091 Uiso 1 1 calc R . .
C399 C 0.24516(15) 0.48185(13) 0.31412(15) 0.059 Uani 1 1 d GU . .
H399 H 0.2396 0.4562 0.2905 0.070 Uiso 1 1 calc R . .
C400 C 0.31769(17) 0.45866(16) 0.24239(19) 0.034 Uani 1 1 d U . .
C401 C 0.34821(19) 0.44402(19) 0.2937(2) 0.042 Uani 1 1 d U . .
H401 H 0.3562 0.4643 0.3239 0.050 Uiso 1 1 calc R . .
C402 C 0.3664(2) 0.39880(19) 0.2989(2) 0.048 Uani 1 1 d U . .
H402 H 0.3863 0.3887 0.3328 0.057 Uiso 1 1 calc R . .
C403 C 0.3549(2) 0.3694(2) 0.2542(3) 0.051 Uani 1 1 d U . .
H403 H 0.3672 0.3393 0.2579 0.061 Uiso 1 1 calc R . .
C404 C 0.3246(2) 0.3841(2) 0.2028(3) 0.053 Uani 1 1 d U . .
H404 H 0.3167 0.3640 0.1723 0.064 Uiso 1 1 calc R . .
C405 C 0.3069(2) 0.42914(18) 0.1984(2) 0.041 Uani 1 1 d U . .
H405 H 0.2871 0.4393 0.1645 0.050 Uiso 1 1 calc R . .
C406 C 0.34217(17) 0.55584(17) 0.23971(19) 0.035 Uani 1 1 d U . .
H40A H 0.3716 0.5439 0.2657 0.042 Uiso 1 1 calc R . .
H40B H 0.3339 0.5856 0.2535 0.042 Uiso 1 1 calc R . .
C407 C 0.38604(17) 0.50939(16) 0.1578(2) 0.032 Uani 1 1 d U . .
C408 C 0.42519(18) 0.49018(17) 0.1984(2) 0.038 Uani 1 1 d U . .
H408 H 0.4368 0.5052 0.2326 0.045 Uiso 1 1 calc R . .
C409 C 0.4467(2) 0.44852(18) 0.1876(2) 0.044 Uani 1 1 d U . .
H409 H 0.4722 0.4351 0.2147 0.053 Uiso 1 1 calc R . .
C410 C 0.4296(2) 0.42747(19) 0.1361(3) 0.050 Uani 1 1 d U . .
H410 H 0.4439 0.3998 0.1285 0.059 Uiso 1 1 calc R . .
C411 C 0.3915(2) 0.4470(2) 0.0955(3) 0.055 Uani 1 1 d U . .
H411 H 0.3804 0.4325 0.0609 0.066 Uiso 1 1 calc R . .
C412 C 0.3701(2) 0.48801(19) 0.1064(2) 0.044 Uani 1 1 d U . .
H412 H 0.3447 0.5013 0.0791 0.053 Uiso 1 1 calc R . .
C413 C 0.40373(18) 0.60665(17) 0.1835(2) 0.041 Uani 1 1 d U . .
C414 C 0.4045(3) 0.6427(2) 0.2202(3) 0.060 Uani 1 1 d U . .
H414 H 0.3816 0.6434 0.2427 0.072 Uiso 1 1 calc R . .
C415 C 0.4392(3) 0.6783(2) 0.2240(3) 0.074 Uani 1 1 d U . .
H415 H 0.4391 0.7028 0.2485 0.088 Uiso 1 1 calc R . .
C416 C 0.4733(3) 0.6774(3) 0.1923(3) 0.075 Uani 1 1 d U . .
H416 H 0.4967 0.7010 0.1956 0.090 Uiso 1 1 calc R . .
C417 C 0.4732(3) 0.6423(3) 0.1558(4) 0.074 Uani 1 1 d U . .
H417 H 0.4962 0.6420 0.1337 0.089 Uiso 1 1 calc R . .
C418 C 0.4387(2) 0.6066(2) 0.1514(3) 0.062 Uani 1 1 d U . .
H418 H 0.4391 0.5823 0.1266 0.074 Uiso 1 1 calc R . .
Cu1 Cu 0.59827(2) 0.07991(2) 0.37409(2) 0.021 Uani 1 1 d . . .
Cu2 Cu 0.50234(2) 0.07016(2) 0.34239(2) 0.021 Uani 1 1 d . . .
Cu3 Cu 0.56211(2) 0.02230(2) 0.29470(2) 0.021 Uani 1 1 d . . .
Cu4 Cu 0.66723(2) 0.56446(2) 0.37253(2) 0.023 Uani 1 1 d . . .
Cu5 Cu 0.75578(2) 0.573548(19) 0.43418(2) 0.021 Uani 1 1 d . . .
Cu6 Cu 0.74339(2) 0.50869(2) 0.36095(2) 0.023 Uani 1 1 d . . .
Cu7 Cu 0.11715(2) 0.055596(19) 0.07762(2) 0.022 Uani 1 1 d . . .
Cu8 Cu 0.03917(2) 0.001195(19) 0.08598(2) 0.021 Uani 1 1 d . . .
Cu9 Cu 0.02938(2) 0.067966(19) 0.01518(2) 0.021 Uani 1 1 d . . .
Cu10 Cu 0.28292(2) 0.57687(2) 0.10367(2) 0.024 Uani 1 1 d . . .
Cu11 Cu 0.18667(2) 0.58222(2) 0.07449(2) 0.021 Uani 1 1 d . . .
Cu12 Cu 0.22602(2) 0.53291(2) 0.16103(2) 0.024 Uani 1 1 d . . .
F1 F 0.89387(12) 0.20223(12) 0.29471(15) 0.058 Uani 1 1 d D . .
F2 F 0.82852(15) 0.22907(17) 0.22821(18) 0.100 Uani 1 1 d D . .
F3 F 0.8355(3) 0.2433(3) 0.3175(3) 0.182 Uani 1 1 d D . .
F4 F 0.88748(18) 0.27822(15) 0.2734(2) 0.111 Uani 1 1 d D . .
F5 F 0.88461(16) 0.70086(17) 0.1481(2) 0.084 Uani 1 1 d D . .
F6 F 0.9411(3) 0.7324(3) 0.1154(4) 0.190 Uani 1 1 d D . .
F7 F 0.8956(3) 0.7748(3) 0.1573(5) 0.287 Uani 1 1 d D . .
F8 F 0.9503(3) 0.7285(3) 0.2060(3) 0.201 Uani 1 1 d D . .
F9 F 0.7602(3) 0.8052(4) 0.2181(6) 0.296 Uani 1 1 d D . .
F10 F 0.8282(5) 0.8098(4) 0.1961(4) 0.262 Uani 1 1 d D . .
F11 F 0.8241(3) 0.7813(4) 0.2733(3) 0.212 Uani 1 1 d D . .
F12 F 0.8128(5) 0.8521(3) 0.2590(5) 0.278 Uani 1 1 d D . .
F13 F 0.37674(15) 0.25332(12) 0.10722(16) 0.071 Uani 1 1 d D . .
F14 F 0.40696(15) 0.31573(14) 0.1561(2) 0.100 Uani 1 1 d D . .
F15 F 0.3437(2) 0.27788(14) 0.1775(2) 0.104 Uani 1 1 d D . .
F16 F 0.3315(2) 0.31861(17) 0.09832(18) 0.117 Uani 1 1 d D . .
N1 N 0.61105(16) -0.18192(14) 0.53299(17) 0.039 Uani 1 1 d . . .
H1 H 0.5897 -0.2040 0.5244 0.046 Uiso 1 1 calc R . .
N2 N 0.46885(16) 0.24470(14) 0.07293(16) 0.036 Uani 1 1 d . . .
H2 H 0.4436 0.2597 0.0787 0.044 Uiso 1 1 calc R . .
N3 N 0.77567(15) 0.70612(14) 0.12013(16) 0.033 Uani 1 1 d . . .
H3 H 0.8064 0.7074 0.1182 0.040 Uiso 1 1 calc R . .
N4 N 0.61074(14) 0.32993(12) 0.54682(15) 0.028 Uani 1 1 d . . .
H4A H 0.6326 0.3105 0.5643 0.033 Uiso 1 1 calc R . .
N5 N 0.00386(14) 0.20565(13) 0.32221(15) 0.028 Uani 1 1 d . . .
H5A H -0.0268 0.2061 0.3244 0.034 Uiso 1 1 calc R . .
N6 N 0.17005(13) -0.17300(12) -0.10883(15) 0.026 Uani 1 1 d . . .
H6 H 0.1480 -0.1922 -0.1265 0.032 Uiso 1 1 calc R . .
N7 N 0.17258(15) 0.31227(14) -0.05841(19) 0.041 Uani 1 1 d . . .
H7A H 0.1409 0.3099 -0.0715 0.049 Uiso 1 1 calc R . .
N8 N 0.31324(14) 0.75511(13) 0.37267(15) 0.031 Uani 1 1 d . . .
H8A H 0.2987 0.7512 0.3997 0.037 Uiso 1 1 calc R . .
O1 O 0.6853(3) -0.1626(2) 0.5907(3) 0.126 Uani 1 1 d . . .
O2 O 0.51577(16) 0.23351(13) 0.00984(15) 0.050 Uani 1 1 d . . .
O3 O 0.69780(12) 0.72950(11) 0.07783(13) 0.034 Uani 1 1 d . . .
O4 O 0.52722(12) 0.34391(12) 0.52099(15) 0.041 Uani 1 1 d . . .
O5 O 0.08175(11) 0.23240(11) 0.36381(13) 0.032 Uani 1 1 d . . .
O6 O 0.25311(12) -0.15628(12) -0.08762(16) 0.042 Uani 1 1 d . . .
O7 O 0.24568(12) 0.27341(11) -0.04861(13) 0.037 Uani 1 1 d . . .
O8 O 0.37197(15) 0.79833(14) 0.34452(15) 0.052 Uani 1 1 d . . .
P1 P 0.59251(4) 0.13091(3) 0.44271(4) 0.022 Uani 1 1 d . . .
P2 P 0.48083(4) 0.11773(4) 0.40734(4) 0.023 Uani 1 1 d . . .
P3 P 0.43195(4) 0.04866(4) 0.27799(4) 0.022 Uani 1 1 d . . .
P4 P 0.50014(4) -0.00855(4) 0.22603(4) 0.022 Uani 1 1 d . . .
P5 P 0.63701(4) -0.00763(4) 0.28781(4) 0.024 Uani 1 1 d . . .
P6 P 0.67997(4) 0.06109(4) 0.37851(4) 0.022 Uani 1 1 d . . .
P7 P 0.63043(4) 0.61598(3) 0.42221(4) 0.023 Uani 1 1 d . . .
P8 P 0.73760(4) 0.63955(3) 0.47718(4) 0.024 Uani 1 1 d . . .
P9 P 0.83977(4) 0.56364(4) 0.46560(4) 0.023 Uani 1 1 d . . .
P10 P 0.82417(4) 0.48291(4) 0.38572(4) 0.024 Uani 1 1 d . . .
P11 P 0.69269(4) 0.46266(3) 0.29776(4) 0.021 Uani 1 1 d . . .
P12 P 0.60944(4) 0.52588(3) 0.30627(4) 0.021 Uani 1 1 d . . .
P13 P 0.17321(4) 0.01472(3) 0.14298(4) 0.020 Uani 1 1 d . . .
P14 P 0.08699(4) -0.04595(3) 0.15089(4) 0.021 Uani 1 1 d . . .
P15 P -0.04220(4) -0.02182(3) 0.05901(4) 0.023 Uani 1 1 d . . .
P16 P -0.05453(4) 0.05888(4) -0.02025(5) 0.029 Uani 1 1 d . . .
P17 P 0.05038(4) 0.13651(3) -0.02010(4) 0.021 Uani 1 1 d . . .
P18 P 0.15670(4) 0.10905(3) 0.03350(4) 0.020 Uani 1 1 d . . .
P19 P 0.30092(4) 0.61907(4) 0.03156(4) 0.026 Uani 1 1 d . . .
P20 P 0.18856(4) 0.62813(3) 0.00013(4) 0.021 Uani 1 1 d . . .
P21 P 0.10644(4) 0.56011(3) 0.07219(4) 0.022 Uani 1 1 d . . .
P22 P 0.15327(4) 0.49953(4) 0.17140(4) 0.024 Uani 1 1 d . . .
P23 P 0.29032(4) 0.51577(4) 0.23481(4) 0.028 Uani 1 1 d . . .
P24 P 0.35448(4) 0.56273(4) 0.17014(4) 0.026 Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F1 1.358(5) . ?
B1 F2 1.354(6) . ?
B1 F3 1.395(7) . ?
B1 F4 1.355(6) . ?
B2 F5 1.321(7) . ?
B2 F6 1.321(7) . ?
B2 F7 1.328(7) . ?
B2 F8 1.325(7) . ?
B3 F9 1.275(8) . ?
B3 F10 1.272(8) . ?
B3 F11 1.280(8) . ?
B3 F12 1.268(8) . ?
B4 F13 1.376(5) . ?
B4 F14 1.364(5) . ?
B4 F15 1.365(5) . ?
B4 F16 1.359(5) . ?
C1 C2 1.205(6) . ?
C1 Cu1 2.251(4) . ?
C1 Cu2 2.080(4) . ?
C1 Cu3 2.223(4) . ?
C2 C3 1.445(6) . ?
C3 C4 1.383(6) . ?
C3 C8 1.402(6) . ?
C4 C5 1.388(6) . ?
C5 C6 1.381(7) . ?
C6 C7 1.392(7) . ?
C6 N1 1.413(6) . ?
C7 C8 1.360(6) . ?
C67A C62 1.385(7) . ?
C67A C66 1.391(7) . ?
C9 C10 1.496(8) . ?
C9 N1 1.348(7) . ?
C9 O1 1.225(9) . ?
C10 C11 1.364(10) . ?
C10 C15 1.408(10) . ?
C11 C12 1.411(9) . ?
C12 C13 1.407(12) . ?
C13 C14 1.345(12) . ?
C14 C15 1.344(10) . ?
C16 C17 1.222(6) . ?
C16 Cu1 2.121(4) . ?
C16 Cu2 2.222(4) . ?
C16 Cu3 2.174(4) . ?
C17 C18 1.441(6) . ?
C18 C19 1.386(7) . ?
C18 C23 1.398(6) . ?
C19 C20 1.385(7) . ?
C20 C21 1.407(7) . ?
C21 C22 1.384(7) . ?
C21 N2 1.414(6) . ?
C22 C23 1.384(6) . ?
C24 C25 1.517(7) . ?
C24 N2 1.327(7) . ?
C24 O2 1.250(6) . ?
C25 C26 1.366(8) . ?
C25 C30 1.396(8) . ?
C26 C27 1.418(8) . ?
C27 C28 1.387(10) . ?
C28 C29 1.395(10) . ?
C29 C30 1.375(8) . ?
C31 C32 1.384(6) . ?
C31 C36 1.386(7) . ?
C31 P1 1.830(4) . ?
C32 C33 1.400(7) . ?
C33 C34 1.377(7) . ?
C34 C35 1.391(8) . ?
C35 C36 1.397(7) . ?
C37 C38 1.395(7) . ?
C37 C42 1.395(6) . ?
C37 P1 1.808(4) . ?
C38 C39 1.361(7) . ?
C39 C40 1.385(8) . ?
C40 C41 1.385(8) . ?
C41 C42 1.381(7) . ?
C43 P1 1.845(5) . ?
C43 P2 1.832(4) . ?
C44 C45 1.383(7) . ?
C44 C49 1.385(7) . ?
C44 P2 1.821(4) . ?
C45 C46 1.379(7) . ?
C46 C47 1.377(9) . ?
C47 C48 1.356(9) . ?
C48 C49 1.386(7) . ?
C50 C51 1.405(7) . ?
C50 C55 1.377(6) . ?
C50 P2 1.829(5) . ?
C51 C52 1.392(7) . ?
C52 C53 1.381(8) . ?
C53 C54 1.380(8) . ?
C54 C55 1.392(7) . ?
C56 C57 1.407(6) . ?
C56 C61 1.395(6) . ?
C56 P3 1.818(4) . ?
C57 C58 1.394(7) . ?
C58 C59 1.380(8) . ?
C59 C60 1.395(8) . ?
C60 C61 1.382(7) . ?
C62 C63 1.393(7) . ?
C62 P3 1.816(4) . ?
C63 C64 1.406(7) . ?
C64 C65 1.372(8) . ?
C65 C66 1.393(8) . ?
C67 P3 1.837(4) . ?
C67 P4 1.824(4) . ?
C68 C69 1.398(7) . ?
C68 C73A 1.376(7) . ?
C68 P4 1.827(5) . ?
C69 C70 1.392(8) . ?
C70 C71 1.356(9) . ?
C71 C72 1.375(9) . ?
C72 C73A 1.392(7) . ?
C73 C74 1.396(6) . ?
C73 C78 1.386(6) . ?
C73 P4 1.828(4) . ?
C74 C75 1.408(6) . ?
C75 C76 1.364(7) . ?
C76 C77 1.397(7) . ?
C77 C78 1.399(6) . ?
C79 C80 1.390(7) . ?
C79 C84 1.393(7) . ?
C79 P5 1.824(5) . ?
C80 C81 1.389(7) . ?
C81 C82 1.391(8) . ?
C82 C83 1.373(9) . ?
C83 C84 1.390(8) . ?
C85 C86 1.372(7) . ?
C85 C90 1.382(7) . ?
C85 P5 1.836(4) . ?
C86 C87 1.399(7) . ?
C87 C88 1.375(8) . ?
C88 C89 1.367(8) . ?
C89 C90 1.392(7) . ?
C91 P5 1.816(4) . ?
C91 P6 1.832(4) . ?
C92 C93 1.376(7) . ?
C92 C97 1.402(7) . ?
C92 P6 1.827(4) . ?
C93 C94 1.410(7) . ?
C94 C95 1.385(8) . ?
C95 C96 1.381(8) . ?
C96 C97 1.386(6) . ?
C98 C99 1.405(7) . ?
C98 C103 1.404(6) . ?
C98 P6 1.823(4) . ?
C99 C100 1.383(7) . ?
C100 C101 1.401(8) . ?
C101 C102 1.355(8) . ?
C102 C103 1.394(7) . ?
C104 C105 1.197(7) . ?
C104 Cu4 2.232(5) . ?
C104 Cu5 2.147(4) . ?
C104 Cu6 2.166(4) . ?
C105 C106 1.442(6) . ?
C106 C107 1.390(7) . ?
C106 C111 1.402(7) . ?
C107 C108 1.388(7) . ?
C108 C109 1.381(7) . ?
C109 C110 1.409(7) . ?
C109 N3 1.413(6) . ?
C110 C111 1.388(7) . ?
C112 C113 1.500(6) . ?
C112 N3 1.338(6) . ?
C112 O3 1.234(6) . ?
C113 C114 1.387(7) . ?
C113 C118 1.384(7) . ?
C114 C115 1.381(8) . ?
C115 C116 1.369(8) . ?
C116 C117 1.377(8) . ?
C117 C118 1.389(7) . ?
C119 C120 1.218(6) . ?
C119 Cu4 2.241(4) . ?
C119 Cu5 2.071(4) . ?
C119 Cu6 2.284(4) . ?
C120 C121 1.445(6) . ?
C121 C122 1.397(6) . ?
C121 C126 1.396(6) . ?
C122 C123 1.370(6) . ?
C123 C124 1.407(6) . ?
C124 C125 1.394(6) . ?
C124 N4 1.407(6) . ?
C125 C126 1.384(6) . ?
C127 C128 1.527(6) . ?
C127 N4 1.357(6) . ?
C127 O4 1.214(6) . ?
C128 C129 1.346(9) . ?
C128 C133 1.364(8) . ?
C129 C130 1.384(10) . ?
C130 C131 1.346(11) . ?
C131 C132 1.307(10) . ?
C132 C133 1.380(9) . ?
C134 C135 1.381(7) . ?
C134 C139 1.396(7) . ?
C134 P7 1.834(4) . ?
C135 C136 1.415(7) . ?
C136 C137 1.372(9) . ?
C137 C138 1.378(9) . ?
C138 C139 1.395(7) . ?
C140 C141 1.394(7) . ?
C140 C145 1.381(7) . ?
C140 P7 1.832(5) . ?
C141 C142 1.383(8) . ?
C142 C143 1.388(8) . ?
C143 C144 1.361(7) . ?
C144 C145 1.395(7) . ?
C146 P7 1.832(4) . ?
C146 P8 1.846(5) . ?
C147 C148 1.406(7) . ?
C147 C152 1.378(7) . ?
C147 P8 1.828(4) . ?
C148 C149 1.380(7) . ?
C149 C150 1.358(8) . ?
C150 C151 1.388(9) . ?
C151 C152 1.403(7) . ?
C153 C154 1.384(8) . ?
C153 C158 1.389(8) . ?
C153 P8 1.826(5) . ?
C154 C155 1.383(8) . ?
C155 C156 1.363(11) . ?
C156 C157 1.395(11) . ?
C157 C158 1.415(8) . ?
C159 C160 1.390(7) . ?
C159 C164 1.383(8) . ?
C159 P9 1.833(5) . ?
C160 C161 1.382(7) . ?
C161 C162 1.390(9) . ?
C162 C163 1.366(10) . ?
C163 C164 1.383(8) . ?
C165 C166 1.399(7) . ?
C165 C170 1.399(8) . ?
C165 P9 1.823(4) . ?
C166 C167 1.397(8) . ?
C167 C168 1.400(10) . ?
C168 C169 1.363(9) . ?
C169 C170 1.400(7) . ?
C171 P9 1.833(4) . ?
C171 P10 1.850(4) . ?
C172 C173 1.387(6) . ?
C172 C177 1.389(7) . ?
C172 P10 1.816(5) . ?
C173 C174 1.391(7) . ?
C174 C175 1.388(8) . ?
C175 C176 1.390(7) . ?
C176 C177 1.406(7) . ?
C178 C179 1.404(7) . ?
C178 C183 1.380(7) . ?
C178 P10 1.831(5) . ?
C179 C180 1.404(7) . ?
C180 C181 1.374(9) . ?
C181 C182 1.372(9) . ?
C182 C183 1.387(8) . ?
C184 C185 1.407(6) . ?
C184 C189 1.385(6) . ?
C184 P11 1.827(4) . ?
C185 C186 1.371(7) . ?
C186 C187 1.380(8) . ?
C187 C188 1.374(8) . ?
C188 C189 1.386(7) . ?
C190 C191 1.400(7) . ?
C190 C195 1.373(7) . ?
C190 P11 1.824(4) . ?
C191 C192 1.377(7) . ?
C192 C193 1.346(9) . ?
C193 C194 1.377(9) . ?
C194 C195 1.413(8) . ?
C196 P11 1.828(4) . ?
C196 P12 1.824(4) . ?
C197 C198 1.377(7) . ?
C197 C202 1.400(6) . ?
C197 P12 1.822(4) . ?
C198 C199 1.385(7) . ?
C199 C200 1.402(8) . ?
C200 C201 1.367(8) . ?
C201 C202 1.392(7) . ?
C203 C204 1.396(6) . ?
C203 C208 1.377(6) . ?
C203 P12 1.832(4) . ?
C204 C205 1.395(7) . ?
C205 C206 1.364(8) . ?
C206 C207 1.365(8) . ?
C207 C208 1.401(7) . ?
C209 C210 1.213(6) . ?
C209 Cu7 2.279(5) . ?
C209 Cu8 2.127(4) . ?
C209 Cu9 2.148(5) . ?
C210 C211 1.438(6) . ?
C211 C212 1.400(7) . ?
C211 C216 1.396(7) . ?
C212 C213 1.379(7) . ?
C213 C214 1.379(7) . ?
C214 C215 1.390(7) . ?
C214 N5 1.424(6) . ?
C215 C216 1.384(6) . ?
C217 C218 1.515(6) . ?
C217 N5 1.361(6) . ?
C217 O5 1.228(6) . ?
C218 C219 1.376(7) . ?
C218 C223 1.386(7) . ?
C219 C220 1.383(7) . ?
C220 C221 1.407(8) . ?
C221 C222 1.372(8) . ?
C222 C223 1.394(7) . ?
C224 C225 1.207(6) . ?
C224 Cu7 2.226(4) . ?
C224 Cu8 2.296(4) . ?
C224 Cu9 2.087(4) . ?
C225 C226 1.434(6) . ?
C226 C227 1.402(6) . ?
C226 C231 1.411(6) . ?
C227 C228 1.374(6) . ?
C228 C229 1.395(6) . ?
C229 C230 1.390(6) . ?
C229 N6 1.422(5) . ?
C230 C231 1.384(6) . ?
C232 C233 1.492(6) . ?
C232 N6 1.364(6) . ?
C232 O6 1.226(6) . ?
C233 C234 1.390(7) . ?
C233 C238 1.398(7) . ?
C234 C235 1.379(7) . ?
C235 C236 1.383(8) . ?
C236 C237 1.396(9) . ?
C237 C238 1.389(8) . ?
C239 C240 1.401(7) . ?
C239 C244 1.388(7) . ?
C239 P13 1.830(4) . ?
C240 C241 1.395(7) . ?
C241 C242 1.382(9) . ?
C242 C243 1.377(9) . ?
C243 C244 1.399(7) . ?
C245 C246 1.400(6) . ?
C245 C250 1.382(6) . ?
C245 P13 1.822(4) . ?
C246 C247 1.384(6) . ?
C247 C248 1.380(7) . ?
C248 C249 1.394(7) . ?
C249 C250 1.371(6) . ?
C251 P13 1.827(4) . ?
C251 P14 1.845(4) . ?
C252 C253 1.371(7) . ?
C252 C257 1.386(7) . ?
C252 P14 1.819(4) . ?
C253 C254 1.388(7) . ?
C254 C255 1.369(9) . ?
C255 C256 1.343(9) . ?
C256 C257 1.409(7) . ?
C258 C259 1.386(6) . ?
C258 C263 1.398(6) . ?
C258 P14 1.814(4) . ?
C259 C260 1.398(6) . ?
C260 C261 1.397(7) . ?
C261 C262 1.373(7) . ?
C262 C263 1.383(7) . ?
C264 C265 1.382(7) . ?
C264 C269 1.387(7) . ?
C264 P15 1.831(5) . ?
C265 C266 1.371(8) . ?
C266 C267 1.369(9) . ?
C267 C268 1.378(9) . ?
C268 C269 1.378(8) . ?
C270 C271 1.375(7) . ?
C270 C275 1.412(6) . ?
C270 P15 1.822(4) . ?
C271 C272 1.386(7) . ?
C272 C273 1.379(7) . ?
C273 C274 1.367(8) . ?
C274 C275 1.388(7) . ?
C276 P15 1.826(4) . ?
C276 P16 1.842(5) . ?
C277 C278 1.379(8) . ?
C277 C282 1.374(8) . ?
C277 P16 1.840(5) . ?
C278 C279 1.406(9) . ?
C279 C280 1.315(11) . ?
C280 C281 1.405(10) . ?
C281 C282 1.368(8) . ?
C283 C284 1.396(8) . ?
C283 C288 1.385(10) . ?
C283 P16 1.823(5) . ?
C284 C285 1.396(9) . ?
C285 C286 1.308(11) . ?
C286 C287 1.396(11) . ?
C287 C288 1.385(9) . ?
C289 C290 1.391(7) . ?
C289 C294 1.388(7) . ?
C289 P17 1.826(4) . ?
C290 C291 1.400(7) . ?
C291 C292 1.389(9) . ?
C292 C293 1.376(9) . ?
C293 C294 1.381(7) . ?
C295 C296 1.390(7) . ?
C295 C300 1.382(7) . ?
C295 P17 1.819(4) . ?
C296 C297 1.384(7) . ?
C297 C298 1.360(8) . ?
C298 C299 1.383(9) . ?
C299 C300 1.378(7) . ?
C301 P17 1.838(4) . ?
C301 P18 1.846(4) . ?
C302 C303 1.389(6) . ?
C302 C307 1.406(6) . ?
C302 P18 1.820(4) . ?
C303 C304 1.391(6) . ?
C304 C305 1.383(7) . ?
C305 C306 1.375(8) . ?
C306 C307 1.390(6) . ?
C308 C309 1.377(6) . ?
C308 C313 1.388(6) . ?
C308 P18 1.834(4) . ?
C309 C310 1.393(7) . ?
C310 C311 1.379(7) . ?
C311 C312 1.373(7) . ?
C312 C313 1.377(7) . ?
C314 C315 1.213(6) . ?
C314 Cu10 2.088(4) . ?
C314 Cu11 2.251(4) . ?
C314 Cu12 2.237(4) . ?
C315 C316 1.443(6) . ?
C316 C317 1.405(6) . ?
C316 C321 1.392(6) . ?
C317 C318 1.392(7) . ?
C318 C319 1.397(7) . ?
C319 C320 1.397(7) . ?
C319 N7 1.411(6) . ?
C320 C321 1.401(6) . ?
C322 C323 1.490(6) . ?
C322 N7 1.373(6) . ?
C322 O7 1.228(6) . ?
C323 C324 1.402(8) . ?
C323 C328 1.388(7) . ?
C324 C325 1.389(8) . ?
C325 C326 1.362(8) . ?
C326 C327 1.385(8) . ?
C327 C328 1.382(7) . ?
C329 C330 1.209(6) . ?
C329 Cu10 2.255(4) . ?
C329 Cu11 2.094(4) . ?
C329 Cu12 2.196(5) . ?
C330 C331 1.445(6) . ?
C331 C332 1.371(8) . ?
C331 C336 1.407(7) . ?
C332 C333 1.374(8) . ?
C333 C334 1.392(7) . ?
C334 C335 1.384(7) . ?
C334 N8 1.414(6) . ?
C335 C336 1.373(8) . ?
C337 C338 1.507(6) . ?
C337 N8 1.361(6) . ?
C337 O8 1.232(6) . ?
C338 C339 1.380(7) . ?
C338 C343 1.397(7) . ?
C339 C340 1.413(7) . ?
C340 C341 1.379(8) . ?
C341 C342 1.379(9) . ?
C342 C343 1.393(7) . ?
C344 C345 1.386(7) . ?
C344 C349 1.391(7) . ?
C344 P19 1.826(5) . ?
C345 C346 1.404(8) . ?
C346 C347 1.352(9) . ?
C347 C348 1.396(9) . ?
C348 C349 1.382(8) . ?
C350 C351 1.374(7) . ?
C350 C355 1.403(7) . ?
C350 P19 1.832(5) . ?
C351 C352 1.405(8) . ?
C352 C353 1.365(9) . ?
C353 C354 1.375(8) . ?
C354 C355 1.390(7) . ?
C356 P19 1.838(4) . ?
C356 P20 1.842(4) . ?
C357 C358 1.385(7) . ?
C357 C362 1.388(7) . ?
C357 P20 1.821(4) . ?
C358 C359 1.398(7) . ?
C359 C360 1.369(8) . ?
C360 C361 1.379(8) . ?
C361 C362 1.384(7) . ?
C363 C364 1.394(6) . ?
C363 C368 1.385(6) . ?
C363 P20 1.818(4) . ?
C364 C365 1.389(6) . ?
C365 C366 1.376(7) . ?
C366 C367 1.379(7) . ?
C367 C368 1.406(6) . ?
C369 C370 1.393(6) . ?
C369 C374 1.403(6) . ?
C369 P21 1.836(4) . ?
C370 C371 1.392(6) . ?
C371 C372 1.395(7) . ?
C372 C373 1.371(7) . ?
C373 C374 1.376(6) . ?
C375 C376 1.396(7) . ?
C375 C380 1.381(7) . ?
C375 P21 1.829(5) . ?
C376 C377 1.366(7) . ?
C377 C378 1.364(8) . ?
C378 C379 1.416(8) . ?
C379 C380 1.383(7) . ?
C381 P21 1.830(4) . ?
C381 P22 1.843(4) . ?
C382 C383 1.393(7) . ?
C382 C387 1.395(7) . ?
C382 P22 1.821(5) . ?
C383 C384 1.380(8) . ?
C384 C385 1.397(9) . ?
C385 C386 1.349(9) . ?
C386 C387 1.400(8) . ?
C388 C389 1.397(6) . ?
C388 C393 1.389(7) . ?
C388 P22 1.821(4) . ?
C389 C390 1.392(7) . ?
C390 C391 1.372(8) . ?
C391 C392 1.394(8) . ?
C392 C393 1.376(7) . ?
C394 C395 1.3900 . ?
C394 C399 1.3900 . ?
C394 P23 1.828(3) . ?
C395 C396 1.3900 . ?
C396 C397 1.3900 . ?
C397 C398 1.3900 . ?
C398 C399 1.3900 . ?
C400 C401 1.404(7) . ?
C400 C405 1.352(7) . ?
C400 P23 1.806(5) . ?
C401 C402 1.394(8) . ?
C402 C403 1.363(9) . ?
C403 C404 1.404(8) . ?
C404 C405 1.386(8) . ?
C406 P23 1.822(5) . ?
C406 P24 1.829(5) . ?
C407 C408 1.400(7) . ?
C407 C412 1.379(7) . ?
C407 P24 1.830(5) . ?
C408 C409 1.395(7) . ?
C409 C410 1.383(8) . ?
C410 C411 1.386(8) . ?
C411 C412 1.378(8) . ?
C413 C414 1.376(9) . ?
C413 C418 1.381(9) . ?
C413 P24 1.831(5) . ?
C414 C415 1.394(9) . ?
C415 C416 1.353(12) . ?
C416 C417 1.354(11) . ?
C417 C418 1.390(9) . ?
Cu1 Cu2 2.5908(8) . ?
Cu1 Cu3 2.5774(8) . ?
Cu1 P1 2.2716(12) . ?
Cu1 P6 2.2957(12) . ?
Cu2 Cu3 2.6297(8) . ?
Cu2 P2 2.2872(12) . ?
Cu2 P3 2.2803(11) . ?
Cu3 P4 2.2787(10) . ?
Cu3 P5 2.2826(11) . ?
Cu4 Cu5 2.5639(8) . ?
Cu4 Cu6 2.7153(8) . ?
Cu4 P7 2.3062(12) . ?
Cu4 P12 2.2803(11) . ?
Cu5 Cu6 2.5628(8) . ?
Cu5 P8 2.2920(12) . ?
Cu5 P9 2.2798(12) . ?
Cu6 P10 2.2908(11) . ?
Cu6 P11 2.2588(11) . ?
Cu7 Cu8 2.7107(8) . ?
Cu7 Cu9 2.5651(8) . ?
Cu7 P13 2.2770(11) . ?
Cu7 P18 2.3040(11) . ?
Cu8 Cu9 2.5676(8) . ?
Cu8 P14 2.2668(11) . ?
Cu8 P15 2.2833(12) . ?
Cu9 P16 2.2865(12) . ?
Cu9 P17 2.2901(11) . ?
Cu10 Cu11 2.5854(8) . ?
Cu10 Cu12 2.6658(9) . ?
Cu10 P19 2.2983(13) . ?
Cu10 P24 2.2803(11) . ?
Cu11 Cu12 2.5745(8) . ?
Cu11 P20 2.2671(12) . ?
Cu11 P21 2.2910(12) . ?
Cu12 P22 2.2941(12) . ?
Cu12 P23 2.2690(11) . ?

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
F1 B1 F3 104.6(5) . . ?
F2 B1 F1 113.1(5) . . ?
F2 B1 F3 105.8(5) . . ?
F2 B1 F4 111.9(5) . . ?
F4 B1 F1 112.4(4) . . ?
F4 B1 F3 108.5(5) . . ?
F5 B2 F7 109.4(5) . . ?
F5 B2 F8 110.4(6) . . ?
F6 B2 F5 106.7(5) . . ?
F6 B2 F7 110.8(6) . . ?
F6 B2 F8 110.9(6) . . ?
F8 B2 F7 108.6(6) . . ?
F9 B3 F11 108.3(6) . . ?
F10 B3 F9 109.1(7) . . ?
F10 B3 F11 110.3(6) . . ?
F12 B3 F9 108.5(7) . . ?
F12 B3 F10 110.7(6) . . ?
F12 B3 F11 109.9(6) . . ?
F14 B4 F13 108.0(4) . . ?
F14 B4 F15 109.1(4) . . ?
F15 B4 F13 110.1(4) . . ?
F16 B4 F13 110.3(4) . . ?
F16 B4 F14 109.7(4) . . ?
F16 B4 F15 109.7(4) . . ?
C2 C1 Cu1 130.3(3) . . ?
C2 C1 Cu2 151.4(4) . . ?
C2 C1 Cu3 124.2(3) . . ?
Cu2 C1 Cu1 73.36(13) . . ?
Cu2 C1 Cu3 75.25(13) . . ?
Cu3 C1 Cu1 70.35(13) . . ?
C1 C2 C3 175.8(4) . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 C8 117.2(4) . . ?
C8 C3 C2 120.4(4) . . ?
C3 C4 C5 121.0(4) . . ?
C6 C5 C4 120.8(4) . . ?
C5 C6 C7 118.4(4) . . ?
C5 C6 N1 119.1(4) . . ?
C7 C6 N1 122.4(4) . . ?
C8 C7 C6 120.5(4) . . ?
C7 C8 C3 122.0(4) . . ?
C62 C67A C66 120.4(5) . . ?
N1 C9 C10 118.1(6) . . ?
O1 C9 C10 118.5(6) . . ?
O1 C9 N1 123.3(5) . . ?
C11 C10 C9 124.1(6) . . ?
C11 C10 C15 118.9(6) . . ?
C15 C10 C9 116.9(7) . . ?
C10 C11 C12 120.5(7) . . ?
C13 C12 C11 117.1(8) . . ?
C14 C13 C12 122.4(7) . . ?
C15 C14 C13 119.5(8) . . ?
C14 C15 C10 121.6(8) . . ?
C17 C16 Cu1 147.9(4) . . ?
C17 C16 Cu2 128.6(3) . . ?
C17 C16 Cu3 130.8(3) . . ?
Cu1 C16 Cu2 73.20(13) . . ?
Cu1 C16 Cu3 73.73(13) . . ?
Cu3 C16 Cu2 73.47(13) . . ?
C16 C17 C18 175.3(4) . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 C23 117.8(4) . . ?
C23 C18 C17 121.7(4) . . ?
C20 C19 C18 121.2(4) . . ?
C19 C20 C21 120.3(4) . . ?
C20 C21 N2 117.3(4) . . ?
C22 C21 C20 118.7(4) . . ?
C22 C21 N2 123.8(4) . . ?
C21 C22 C23 120.2(4) . . ?
C22 C23 C18 121.6(4) . . ?
N2 C24 C25 116.1(4) . . ?
O2 C24 C25 120.9(4) . . ?
O2 C24 N2 123.0(4) . . ?
C26 C25 C24 123.1(5) . . ?
C26 C25 C30 120.6(5) . . ?
C30 C25 C24 116.3(5) . . ?
C25 C26 C27 120.4(5) . . ?
C28 C27 C26 118.5(6) . . ?
C27 C28 C29 120.2(5) . . ?
C30 C29 C28 120.7(6) . . ?
C29 C30 C25 119.4(6) . . ?
C32 C31 C36 120.1(4) . . ?
C32 C31 P1 115.8(3) . . ?
C36 C31 P1 124.0(3) . . ?
C31 C32 C33 120.4(4) . . ?
C34 C33 C32 119.9(5) . . ?
C33 C34 C35 119.5(4) . . ?
C34 C35 C36 120.9(5) . . ?
C31 C36 C35 119.2(5) . . ?
C38 C37 C42 117.7(4) . . ?
C38 C37 P1 117.0(3) . . ?
C42 C37 P1 125.2(3) . . ?
C39 C38 C37 121.5(5) . . ?
C38 C39 C40 120.3(5) . . ?
C41 C40 C39 119.7(4) . . ?
C42 C41 C40 119.6(5) . . ?
C41 C42 C37 121.2(4) . . ?
P2 C43 P1 110.4(2) . . ?
C45 C44 C49 119.0(4) . . ?
C45 C44 P2 122.6(4) . . ?
C49 C44 P2 118.3(4) . . ?
C46 C45 C44 120.1(5) . . ?
C47 C46 C45 120.3(5) . . ?
C48 C47 C46 119.9(5) . . ?
C47 C48 C49 120.5(5) . . ?
C44 C49 C48 120.1(5) . . ?
C51 C50 P2 119.9(4) . . ?
C55 C50 C51 118.6(4) . . ?
C55 C50 P2 121.1(4) . . ?
C52 C51 C50 120.1(5) . . ?
C53 C52 C51 120.7(5) . . ?
C54 C53 C52 119.2(5) . . ?
C53 C54 C55 120.6(5) . . ?
C50 C55 C54 120.8(5) . . ?
C57 C56 P3 118.6(3) . . ?
C61 C56 C57 118.7(4) . . ?
C61 C56 P3 122.6(3) . . ?
C58 C57 C56 120.7(4) . . ?
C59 C58 C57 119.2(5) . . ?
C58 C59 C60 121.0(5) . . ?
C61 C60 C59 119.7(5) . . ?
C60 C61 C56 120.7(5) . . ?
C67A C62 C63 119.9(4) . . ?
C67A C62 P3 117.7(3) . . ?
C63 C62 P3 122.4(4) . . ?
C62 C63 C64 119.2(5) . . ?
C65 C64 C63 120.7(5) . . ?
C64 C65 C66 119.8(5) . . ?
C67A C66 C65 119.9(5) . . ?
P4 C67 P3 110.4(2) . . ?
C69 C68 P4 121.9(4) . . ?
C73A C68 C69 119.1(4) . . ?
C73A C68 P4 119.0(4) . . ?
C70 C69 C68 119.1(5) . . ?
C71 C70 C69 121.4(6) . . ?
C70 C71 C72 119.9(5) . . ?
C71 C72 C73A 119.8(6) . . ?
C74 C73 P4 122.1(3) . . ?
C78 C73 C74 119.4(4) . . ?
C78 C73 P4 118.0(3) . . ?
C73 C74 C75 119.6(4) . . ?
C76 C75 C74 120.6(5) . . ?
C75 C76 C77 120.2(4) . . ?
C76 C77 C78 119.5(4) . . ?
C73 C78 C77 120.6(4) . . ?
C80 C79 C84 118.9(4) . . ?
C80 C79 P5 118.2(3) . . ?
C84 C79 P5 122.9(4) . . ?
C81 C80 C79 120.5(5) . . ?
C80 C81 C82 119.9(5) . . ?
C83 C82 C81 120.0(5) . . ?
C82 C83 C84 120.2(5) . . ?
C83 C84 C79 120.4(5) . . ?
C86 C85 C90 119.5(4) . . ?
C86 C85 P5 124.3(4) . . ?
C90 C85 P5 116.3(4) . . ?
C85 C86 C87 119.7(5) . . ?
C88 C87 C86 120.4(5) . . ?
C89 C88 C87 119.9(5) . . ?
C88 C89 C90 119.8(5) . . ?
C85 C90 C89 120.6(5) . . ?
P5 C91 P6 111.1(2) . . ?
C93 C92 C97 118.7(4) . . ?
C93 C92 P6 123.2(4) . . ?
C97 C92 P6 118.0(3) . . ?
C92 C93 C94 121.0(5) . . ?
C95 C94 C93 118.8(5) . . ?
C96 C95 C94 121.1(4) . . ?
C95 C96 C97 119.4(5) . . ?
C96 C97 C92 121.0(5) . . ?
C99 C98 P6 122.5(3) . . ?
C103 C98 C99 118.9(4) . . ?
C103 C98 P6 118.5(3) . . ?
C100 C99 C98 119.9(5) . . ?
C99 C100 C101 120.4(5) . . ?
C102 C101 C100 119.8(5) . . ?
C101 C102 C103 121.2(5) . . ?
C102 C103 C98 119.7(5) . . ?
C105 C104 Cu4 133.0(4) . . ?
C105 C104 Cu5 145.6(4) . . ?
C105 C104 Cu6 129.7(4) . . ?
Cu5 C104 Cu4 71.66(14) . . ?
Cu5 C104 Cu6 72.92(14) . . ?
Cu6 C104 Cu4 76.25(15) . . ?
C104 C105 C106 178.4(5) . . ?
C107 C106 C105 121.4(4) . . ?
C107 C106 C111 117.4(4) . . ?
C111 C106 C105 121.2(4) . . ?
C108 C107 C106 121.6(5) . . ?
C109 C108 C107 120.7(5) . . ?
C108 C109 C110 119.1(4) . . ?
C108 C109 N3 118.5(4) . . ?
C110 C109 N3 122.4(4) . . ?
C111 C110 C109 119.4(4) . . ?
C110 C111 C106 121.8(5) . . ?
N3 C112 C113 116.3(4) . . ?
O3 C112 C113 121.1(4) . . ?
O3 C112 N3 122.6(4) . . ?
C114 C113 C112 123.2(4) . . ?
C118 C113 C112 118.5(4) . . ?
C118 C113 C114 118.1(4) . . ?
C115 C114 C113 121.0(5) . . ?
C116 C115 C114 120.0(5) . . ?
C115 C116 C117 120.2(5) . . ?
C116 C117 C118 119.6(5) . . ?
C113 C118 C117 120.9(5) . . ?
C120 C119 Cu4 122.9(3) . . ?
C120 C119 Cu5 161.9(4) . . ?
C120 C119 Cu6 118.9(3) . . ?
Cu4 C119 Cu6 73.74(13) . . ?
Cu5 C119 Cu4 72.85(13) . . ?
Cu5 C119 Cu6 71.90(14) . . ?
C119 C120 C121 178.6(5) . . ?
C122 C121 C120 121.2(4) . . ?
C126 C121 C120 121.4(4) . . ?
C126 C121 C122 117.3(4) . . ?
C123 C122 C121 121.3(4) . . ?
C122 C123 C124 121.0(4) . . ?
C125 C124 C123 118.5(4) . . ?
C125 C124 N4 124.1(4) . . ?
N4 C124 C123 117.3(4) . . ?
C126 C125 C124 119.6(4) . . ?
C125 C126 C121 122.3(4) . . ?
N4 C127 C128 115.9(4) . . ?
O4 C127 C128 119.6(4) . . ?
O4 C127 N4 124.5(4) . . ?
C129 C128 C127 125.9(5) . . ?
C129 C128 C133 115.8(5) . . ?
C133 C128 C127 117.7(4) . . ?
C128 C129 C130 121.2(7) . . ?
C131 C130 C129 120.7(7) . . ?
C132 C131 C130 119.0(6) . . ?
C131 C132 C133 120.4(7) . . ?
C128 C133 C132 122.1(6) . . ?
C135 C134 C139 119.5(4) . . ?
C135 C134 P7 116.4(4) . . ?
C139 C134 P7 124.1(4) . . ?
C134 C135 C136 119.8(5) . . ?
C137 C136 C135 119.6(5) . . ?
C136 C137 C138 121.2(5) . . ?
C137 C138 C139 119.4(5) . . ?
C138 C139 C134 120.5(5) . . ?
C141 C140 P7 125.5(4) . . ?
C145 C140 C141 118.2(4) . . ?
C145 C140 P7 116.2(3) . . ?
C142 C141 C140 120.9(5) . . ?
C141 C142 C143 120.4(5) . . ?
C144 C143 C142 118.9(5) . . ?
C143 C144 C145 121.3(5) . . ?
C140 C145 C144 120.3(4) . . ?
P7 C146 P8 110.5(2) . . ?
C148 C147 P8 116.6(3) . . ?
C152 C147 C148 119.1(4) . . ?
C152 C147 P8 124.2(4) . . ?
C149 C148 C147 120.5(5) . . ?
C150 C149 C148 120.2(5) . . ?
C149 C150 C151 120.6(5) . . ?
C150 C151 C152 119.7(5) . . ?
C147 C152 C151 119.8(5) . . ?
C154 C153 C158 120.5(5) . . ?
C154 C153 P8 121.3(4) . . ?
C158 C153 P8 118.3(4) . . ?
C155 C154 C153 121.0(6) . . ?
C156 C155 C154 119.2(7) . . ?
C155 C156 C157 121.5(6) . . ?
C156 C157 C158 119.4(6) . . ?
C153 C158 C157 118.4(6) . . ?
C160 C159 P9 120.9(4) . . ?
C164 C159 C160 118.6(5) . . ?
C164 C159 P9 120.3(4) . . ?
C161 C160 C159 120.8(6) . . ?
C160 C161 C162 119.8(5) . . ?
C163 C162 C161 119.5(5) . . ?
C162 C163 C164 120.8(6) . . ?
C159 C164 C163 120.5(6) . . ?
C166 C165 P9 121.2(4) . . ?
C170 C165 C166 119.6(5) . . ?
C170 C165 P9 118.9(3) . . ?
C167 C166 C165 120.5(6) . . ?
C166 C167 C168 118.8(5) . . ?
C169 C168 C167 121.1(5) . . ?
C168 C169 C170 120.6(6) . . ?
C165 C170 C169 119.4(5) . . ?
P9 C171 P10 109.7(2) . . ?
C173 C172 C177 119.7(4) . . ?
C173 C172 P10 122.3(4) . . ?
C177 C172 P10 117.8(3) . . ?
C172 C173 C174 120.3(5) . . ?
C175 C174 C173 120.4(4) . . ?
C174 C175 C176 119.7(5) . . ?
C175 C176 C177 119.9(5) . . ?
C172 C177 C176 120.0(4) . . ?
C179 C178 P10 122.3(4) . . ?
C183 C178 C179 118.2(4) . . ?
C183 C178 P10 119.5(4) . . ?
C178 C179 C180 120.1(5) . . ?
C181 C180 C179 119.9(5) . . ?
C182 C181 C180 120.4(5) . . ?
C181 C182 C183 120.0(6) . . ?
C178 C183 C182 121.4(5) . . ?
C185 C184 P11 121.8(3) . . ?
C189 C184 C185 118.7(4) . . ?
C189 C184 P11 118.5(3) . . ?
C186 C185 C184 120.3(5) . . ?
C185 C186 C187 120.2(5) . . ?
C188 C187 C186 120.3(4) . . ?
C187 C188 C189 120.0(5) . . ?
C184 C189 C188 120.5(4) . . ?
C191 C190 P11 121.6(4) . . ?
C195 C190 C191 119.1(4) . . ?
C195 C190 P11 119.3(4) . . ?
C192 C191 C190 120.1(5) . . ?
C193 C192 C191 121.2(5) . . ?
C192 C193 C194 120.0(5) . . ?
C193 C194 C195 120.0(6) . . ?
C190 C195 C194 119.5(5) . . ?
P12 C196 P11 109.4(2) . . ?
C68 C73A C72 120.8(5) . . ?
C198 C197 C202 119.2(4) . . ?
C198 C197 P12 120.5(3) . . ?
C202 C197 P12 120.3(3) . . ?
C197 C198 C199 121.0(5) . . ?
C198 C199 C200 119.2(5) . . ?
C201 C200 C199 120.3(5) . . ?
C200 C201 C202 120.2(5) . . ?
C201 C202 C197 120.0(4) . . ?
C204 C203 P12 116.7(3) . . ?
C208 C203 C204 119.3(4) . . ?
C208 C203 P12 123.9(3) . . ?
C205 C204 C203 120.2(5) . . ?
C206 C205 C204 119.8(5) . . ?
C205 C206 C207 120.5(5) . . ?
C206 C207 C208 120.6(5) . . ?
C203 C208 C207 119.5(5) . . ?
C210 C209 Cu7 132.4(4) . . ?
C210 C209 Cu8 132.7(4) . . ?
C210 C209 Cu9 143.6(4) . . ?
Cu8 C209 Cu7 75.85(14) . . ?
Cu8 C209 Cu9 73.81(14) . . ?
Cu9 C209 Cu7 70.74(14) . . ?
C209 C210 C211 177.8(5) . . ?
C212 C211 C210 121.3(4) . . ?
C216 C211 C210 121.7(4) . . ?
C216 C211 C212 117.0(4) . . ?
C213 C212 C211 121.3(4) . . ?
C214 C213 C212 120.6(5) . . ?
C213 C214 C215 119.5(4) . . ?
C213 C214 N5 116.7(4) . . ?
C215 C214 N5 123.8(4) . . ?
C216 C215 C214 119.5(4) . . ?
C215 C216 C211 122.0(4) . . ?
N5 C217 C218 114.8(4) . . ?
O5 C217 C218 121.3(4) . . ?
O5 C217 N5 123.8(4) . . ?
C219 C218 C217 122.8(4) . . ?
C219 C218 C223 120.1(4) . . ?
C223 C218 C217 117.1(4) . . ?
C218 C219 C220 120.7(5) . . ?
C219 C220 C221 119.2(5) . . ?
C222 C221 C220 119.9(4) . . ?
C221 C222 C223 120.3(4) . . ?
C218 C223 C222 119.7(5) . . ?
C225 C224 Cu7 123.9(3) . . ?
C225 C224 Cu8 119.2(3) . . ?
C225 C224 Cu9 161.0(4) . . ?
Cu7 C224 Cu8 73.64(13) . . ?
Cu9 C224 Cu7 72.91(13) . . ?
Cu9 C224 Cu8 71.52(13) . . ?
C224 C225 C226 178.3(5) . . ?
C227 C226 C225 121.5(4) . . ?
C227 C226 C231 116.7(4) . . ?
C231 C226 C225 121.8(4) . . ?
C228 C227 C226 122.0(4) . . ?
C227 C228 C229 120.4(4) . . ?
C228 C229 N6 116.8(4) . . ?
C230 C229 C228 119.2(4) . . ?
C230 C229 N6 124.0(4) . . ?
C231 C230 C229 120.2(4) . . ?
C230 C231 C226 121.6(4) . . ?
N6 C232 C233 116.4(4) . . ?
O6 C232 C233 120.6(4) . . ?
O6 C232 N6 123.0(4) . . ?
C234 C233 C232 123.4(4) . . ?
C234 C233 C238 119.0(4) . . ?
C238 C233 C232 117.4(4) . . ?
C235 C234 C233 121.1(5) . . ?
C234 C235 C236 119.8(5) . . ?
C235 C236 C237 119.7(5) . . ?
C238 C237 C236 120.2(5) . . ?
C237 C238 C233 119.8(5) . . ?
C240 C239 P13 116.6(4) . . ?
C244 C239 C240 119.9(4) . . ?
C244 C239 P13 123.4(4) . . ?
C241 C240 C239 120.0(5) . . ?
C242 C241 C240 119.5(6) . . ?
C243 C242 C241 120.8(5) . . ?
C242 C243 C244 120.3(6) . . ?
C239 C244 C243 119.4(5) . . ?
C246 C245 P13 119.1(3) . . ?
C250 C245 C246 118.9(4) . . ?
C250 C245 P13 121.9(3) . . ?
C247 C246 C245 119.7(4) . . ?
C248 C247 C246 121.0(5) . . ?
C247 C248 C249 118.9(4) . . ?
C250 C249 C248 120.4(4) . . ?
C249 C250 C245 121.0(4) . . ?
P13 C251 P14 109.4(2) . . ?
C253 C252 C257 119.5(4) . . ?
C253 C252 P14 117.9(3) . . ?
C257 C252 P14 122.4(4) . . ?
C252 C253 C254 120.7(5) . . ?
C255 C254 C253 119.7(6) . . ?
C256 C255 C254 120.3(5) . . ?
C255 C256 C257 121.2(5) . . ?
C252 C257 C256 118.5(5) . . ?
C259 C258 C263 118.5(4) . . ?
C259 C258 P14 119.3(3) . . ?
C263 C258 P14 121.9(3) . . ?
C258 C259 C260 120.5(4) . . ?
C261 C260 C259 120.0(5) . . ?
C262 C261 C260 119.6(4) . . ?
C261 C262 C263 120.3(5) . . ?
C262 C263 C258 121.1(4) . . ?
C265 C264 C269 117.7(5) . . ?
C265 C264 P15 121.1(4) . . ?
C269 C264 P15 121.0(4) . . ?
C266 C265 C264 121.2(6) . . ?
C267 C266 C265 120.4(6) . . ?
C266 C267 C268 119.6(5) . . ?
C267 C268 C269 119.8(6) . . ?
C268 C269 C264 121.2(6) . . ?
C271 C270 C275 118.9(4) . . ?
C271 C270 P15 119.6(3) . . ?
C275 C270 P15 121.4(4) . . ?
C270 C271 C272 121.0(4) . . ?
C273 C272 C271 120.1(5) . . ?
C274 C273 C272 119.7(4) . . ?
C273 C274 C275 121.3(4) . . ?
C274 C275 C270 119.1(4) . . ?
P15 C276 P16 110.0(2) . . ?
C278 C277 P16 122.1(5) . . ?
C282 C277 C278 119.1(5) . . ?
C282 C277 P16 118.6(4) . . ?
C277 C278 C279 118.8(6) . . ?
C280 C279 C278 121.8(6) . . ?
C279 C280 C281 119.8(6) . . ?
C282 C281 C280 119.2(7) . . ?
C281 C282 C277 121.2(5) . . ?
C284 C283 P16 122.6(5) . . ?
C288 C283 C284 117.7(5) . . ?
C288 C283 P16 119.2(4) . . ?
C285 C284 C283 119.3(7) . . ?
C286 C285 C284 122.3(6) . . ?
C285 C286 C287 120.3(6) . . ?
C288 C287 C286 118.8(8) . . ?
C287 C288 C283 121.5(6) . . ?
C290 C289 P17 116.6(3) . . ?
C294 C289 C290 119.4(4) . . ?
C294 C289 P17 124.1(4) . . ?
C289 C290 C291 120.2(5) . . ?
C292 C291 C290 119.3(5) . . ?
C293 C292 C291 120.3(5) . . ?
C292 C293 C294 120.4(6) . . ?
C293 C294 C289 120.4(5) . . ?
C296 C295 P17 118.2(4) . . ?
C300 C295 C296 117.9(4) . . ?
C300 C295 P17 123.9(4) . . ?
C297 C296 C295 120.9(5) . . ?
C298 C297 C296 120.0(5) . . ?
C297 C298 C299 120.2(5) . . ?
C300 C299 C298 119.6(5) . . ?
C299 C300 C295 121.3(5) . . ?
P17 C301 P18 110.2(2) . . ?
C303 C302 C307 118.2(4) . . ?
C303 C302 P18 117.6(3) . . ?
C307 C302 P18 124.2(3) . . ?
C302 C303 C304 121.1(4) . . ?
C305 C304 C303 119.9(4) . . ?
C306 C305 C304 120.1(4) . . ?
C305 C306 C307 120.4(5) . . ?
C306 C307 C302 120.3(4) . . ?
C309 C308 C313 117.2(4) . . ?
C309 C308 P18 127.1(3) . . ?
C313 C308 P18 115.6(3) . . ?
C308 C309 C310 121.2(4) . . ?
C311 C310 C309 120.2(4) . . ?
C312 C311 C310 119.3(4) . . ?
C311 C312 C313 119.9(5) . . ?
C312 C313 C308 122.1(4) . . ?
C315 C314 Cu10 152.9(4) . . ?
C315 C314 Cu11 129.9(3) . . ?
C315 C314 Cu12 122.3(4) . . ?
Cu10 C314 Cu11 73.03(14) . . ?
Cu10 C314 Cu12 76.01(14) . . ?
Cu12 C314 Cu11 69.99(13) . . ?
C314 C315 C316 177.7(5) . . ?
C317 C316 C315 119.7(4) . . ?
C321 C316 C315 122.1(4) . . ?
C321 C316 C317 118.2(4) . . ?
C318 C317 C316 120.5(4) . . ?
C317 C318 C319 120.5(4) . . ?
C318 C319 C320 120.0(4) . . ?
C318 C319 N7 116.2(4) . . ?
C320 C319 N7 123.8(4) . . ?
C319 C320 C321 118.7(4) . . ?
C316 C321 C320 122.1(4) . . ?
N7 C322 C323 117.3(4) . . ?
O7 C322 C323 121.2(4) . . ?
O7 C322 N7 121.5(4) . . ?
C324 C323 C322 123.5(5) . . ?
C328 C323 C322 117.4(4) . . ?
C328 C323 C324 119.1(5) . . ?
C325 C324 C323 118.8(5) . . ?
C326 C325 C324 121.6(5) . . ?
C325 C326 C327 119.9(5) . . ?
C328 C327 C326 119.6(5) . . ?
C327 C328 C323 120.9(5) . . ?
C330 C329 Cu10 123.4(4) . . ?
C330 C329 Cu11 154.6(4) . . ?
C330 C329 Cu12 127.2(4) . . ?
Cu11 C329 Cu10 72.85(14) . . ?
Cu11 C329 Cu12 73.71(14) . . ?
Cu12 C329 Cu10 73.56(14) . . ?
C329 C330 C331 176.4(5) . . ?
C332 C331 C330 122.8(5) . . ?
C332 C331 C336 116.0(4) . . ?
C336 C331 C330 121.0(4) . . ?
C331 C332 C333 123.0(5) . . ?
C332 C333 C334 119.7(5) . . ?
C333 C334 N8 117.2(4) . . ?
C335 C334 C333 119.1(4) . . ?
C335 C334 N8 123.7(4) . . ?
C336 C335 C334 119.7(5) . . ?
C335 C336 C331 122.4(5) . . ?
N8 C337 C338 117.4(4) . . ?
O8 C337 C338 119.7(4) . . ?
O8 C337 N8 122.9(4) . . ?
C339 C338 C337 124.4(4) . . ?
C339 C338 C343 119.1(4) . . ?
C343 C338 C337 116.5(4) . . ?
C338 C339 C340 119.9(5) . . ?
C341 C340 C339 119.7(5) . . ?
C340 C341 C342 121.1(5) . . ?
C341 C342 C343 118.8(5) . . ?
C342 C343 C338 121.3(5) . . ?
C345 C344 C349 119.1(4) . . ?
C345 C344 P19 117.9(4) . . ?
C349 C344 P19 123.0(4) . . ?
C344 C345 C346 119.8(5) . . ?
C347 C346 C345 120.5(6) . . ?
C346 C347 C348 120.4(5) . . ?
C349 C348 C347 119.4(5) . . ?
C348 C349 C344 120.7(5) . . ?
C351 C350 C355 118.1(5) . . ?
C351 C350 P19 123.2(4) . . ?
C355 C350 P19 118.2(4) . . ?
C350 C351 C352 120.9(5) . . ?
C353 C352 C351 120.0(5) . . ?
C352 C353 C354 120.3(5) . . ?
C353 C354 C355 119.9(5) . . ?
C354 C355 C350 120.8(5) . . ?
P19 C356 P20 110.4(2) . . ?
C358 C357 C362 118.8(4) . . ?
C358 C357 P20 116.1(3) . . ?
C362 C357 P20 125.1(4) . . ?
C357 C358 C359 120.5(5) . . ?
C360 C359 C358 120.0(5) . . ?
C359 C360 C361 119.7(5) . . ?
C360 C361 C362 120.7(5) . . ?
C361 C362 C357 120.3(5) . . ?
C364 C363 P20 116.3(3) . . ?
C368 C363 C364 119.2(4) . . ?
C368 C363 P20 124.5(3) . . ?
C365 C364 C363 121.1(4) . . ?
C366 C365 C364 119.4(4) . . ?
C365 C366 C367 120.5(4) . . ?
C366 C367 C368 120.4(4) . . ?
C363 C368 C367 119.5(4) . . ?
C370 C369 C374 118.7(4) . . ?
C370 C369 P21 119.2(3) . . ?
C374 C369 P21 122.0(3) . . ?
C371 C370 C369 120.9(4) . . ?
C370 C371 C372 119.6(5) . . ?
C373 C372 C371 119.3(4) . . ?
C372 C373 C374 121.9(5) . . ?
C373 C374 C369 119.6(4) . . ?
C376 C375 P21 122.7(4) . . ?
C380 C375 C376 118.3(4) . . ?
C380 C375 P21 119.0(4) . . ?
C377 C376 C375 120.7(5) . . ?
C378 C377 C376 121.7(5) . . ?
C377 C378 C379 118.7(5) . . ?
C380 C379 C378 119.2(5) . . ?
C375 C380 C379 121.4(5) . . ?
P21 C381 P22 111.1(2) . . ?
C383 C382 C387 119.0(4) . . ?
C383 C382 P22 122.5(4) . . ?
C387 C382 P22 118.5(4) . . ?
C384 C383 C382 120.3(5) . . ?
C383 C384 C385 120.2(5) . . ?
C386 C385 C384 119.9(5) . . ?
C385 C386 C387 120.9(6) . . ?
C382 C387 C386 119.7(5) . . ?
C389 C388 P22 124.9(4) . . ?
C393 C388 C389 118.1(4) . . ?
C393 C388 P22 116.9(3) . . ?
C390 C389 C388 119.8(5) . . ?
C391 C390 C389 121.3(5) . . ?
C390 C391 C392 119.1(4) . . ?
C393 C392 C391 119.7(5) . . ?
C392 C393 C388 121.8(5) . . ?
C395 C394 C399 120.0 . . ?
C395 C394 P23 124.4(2) . . ?
C399 C394 P23 115.4(2) . . ?
C394 C395 C396 120.0 . . ?
C397 C396 C395 120.0 . . ?
C396 C397 C398 120.0 . . ?
C399 C398 C397 120.0 . . ?
C398 C399 C394 120.0 . . ?
C401 C400 P23 121.0(4) . . ?
C405 C400 C401 119.8(5) . . ?
C405 C400 P23 119.1(3) . . ?
C402 C401 C400 119.4(5) . . ?
C403 C402 C401 120.0(5) . . ?
C402 C403 C404 120.7(5) . . ?
C405 C404 C403 118.4(6) . . ?
C400 C405 C404 121.6(5) . . ?
P23 C406 P24 108.9(2) . . ?
C408 C407 P24 122.2(4) . . ?
C412 C407 C408 120.0(4) . . ?
C412 C407 P24 117.9(4) . . ?
C409 C408 C407 119.8(5) . . ?
C410 C409 C408 119.0(5) . . ?
C409 C410 C411 121.0(5) . . ?
C412 C411 C410 119.8(6) . . ?
C411 C412 C407 120.3(5) . . ?
C414 C413 C418 118.1(5) . . ?
C414 C413 P24 122.5(5) . . ?
C418 C413 P24 119.0(4) . . ?
C413 C414 C415 120.3(7) . . ?
C416 C415 C414 120.6(7) . . ?
C415 C416 C417 120.0(7) . . ?
C416 C417 C418 120.2(8) . . ?
C413 C418 C417 120.7(7) . . ?
C1 Cu1 Cu2 50.29(11) . . ?
C1 Cu1 Cu3 54.32(11) . . ?
C1 Cu1 P1 108.20(11) . . ?
C1 Cu1 P6 113.27(11) . . ?
C16 Cu1 C1 92.49(15) . . ?
C16 Cu1 Cu2 55.19(12) . . ?
C16 Cu1 Cu3 54.08(12) . . ?
C16 Cu1 P1 114.51(12) . . ?
C16 Cu1 P6 115.86(12) . . ?
Cu3 Cu1 Cu2 61.17(2) . . ?
P1 Cu1 Cu2 92.72(4) . . ?
P1 Cu1 Cu3 153.78(4) . . ?
P1 Cu1 P6 111.04(4) . . ?
P6 Cu1 Cu2 155.47(4) . . ?
P6 Cu1 Cu3 94.72(3) . . ?
C1 Cu2 C16 94.44(16) . . ?
C1 Cu2 Cu1 56.35(12) . . ?
C1 Cu2 Cu3 54.84(12) . . ?
C1 Cu2 P2 111.00(12) . . ?
C1 Cu2 P3 117.78(12) . . ?
C16 Cu2 Cu1 51.61(10) . . ?
C16 Cu2 Cu3 52.43(11) . . ?
C16 Cu2 P2 118.25(11) . . ?
C16 Cu2 P3 105.91(11) . . ?
Cu1 Cu2 Cu3 59.16(2) . . ?
P2 Cu2 Cu1 98.07(3) . . ?
P2 Cu2 Cu3 156.90(4) . . ?
P3 Cu2 Cu1 151.54(4) . . ?
P3 Cu2 Cu3 93.95(3) . . ?
P3 Cu2 P2 109.15(4) . . ?
C1 Cu3 Cu1 55.33(11) . . ?
C1 Cu3 Cu2 49.91(11) . . ?
C1 Cu3 P4 115.58(11) . . ?
C1 Cu3 P5 112.85(11) . . ?
C16 Cu3 C1 91.84(15) . . ?
C16 Cu3 Cu1 52.19(11) . . ?
C16 Cu3 Cu2 54.10(11) . . ?
C16 Cu3 P4 108.97(11) . . ?
C16 Cu3 P5 117.58(12) . . ?
Cu1 Cu3 Cu2 59.67(2) . . ?
P4 Cu3 Cu1 154.17(4) . . ?
P4 Cu3 Cu2 95.47(3) . . ?
P4 Cu3 P5 109.30(4) . . ?
P5 Cu3 Cu1 96.07(3) . . ?
P5 Cu3 Cu2 154.98(4) . . ?
C104 Cu4 C119 90.41(16) . . ?
C104 Cu4 Cu5 52.63(11) . . ?
C104 Cu4 Cu6 50.78(12) . . ?
C104 Cu4 P7 121.76(12) . . ?
C104 Cu4 P12 113.52(11) . . ?
C119 Cu4 Cu5 50.52(11) . . ?
C119 Cu4 Cu6 53.86(11) . . ?
C119 Cu4 P7 104.43(11) . . ?
C119 Cu4 P12 112.11(12) . . ?
Cu5 Cu4 Cu6 58.00(2) . . ?
P7 Cu4 Cu5 95.67(3) . . ?
P7 Cu4 Cu6 152.45(4) . . ?
P12 Cu4 Cu5 151.43(4) . . ?
P12 Cu4 Cu6 93.59(3) . . ?
P12 Cu4 P7 111.83(4) . . ?
C104 Cu5 Cu4 55.71(13) . . ?
C104 Cu5 Cu6 53.88(12) . . ?
C104 Cu5 P8 110.05(12) . . ?
C104 Cu5 P9 110.39(13) . . ?
C119 Cu5 C104 97.59(17) . . ?
C119 Cu5 Cu4 56.63(12) . . ?
C119 Cu5 Cu6 57.91(12) . . ?
C119 Cu5 P8 116.25(13) . . ?
C119 Cu5 P9 117.02(12) . . ?
Cu6 Cu5 Cu4 63.96(2) . . ?
P8 Cu5 Cu4 94.31(3) . . ?
P8 Cu5 Cu6 157.52(4) . . ?
P9 Cu5 Cu4 159.47(4) . . ?
P9 Cu5 Cu6 95.82(4) . . ?
P9 Cu5 P8 105.33(4) . . ?
C104 Cu6 C119 90.95(16) . . ?
C104 Cu6 Cu4 52.97(13) . . ?
C104 Cu6 Cu5 53.20(11) . . ?
C104 Cu6 P10 114.06(12) . . ?
C104 Cu6 P11 116.04(11) . . ?
C119 Cu6 Cu4 52.40(11) . . ?
C119 Cu6 Cu5 50.19(11) . . ?
C119 Cu6 P10 111.08(11) . . ?
Cu5 Cu6 Cu4 58.04(2) . . ?
P10 Cu6 Cu4 153.27(4) . . ?
P10 Cu6 Cu5 95.27(3) . . ?
P11 Cu6 C119 109.10(12) . . ?
P11 Cu6 Cu4 93.03(3) . . ?
P11 Cu6 Cu5 150.47(4) . . ?
P11 Cu6 P10 113.32(4) . . ?
C209 Cu7 Cu8 49.55(11) . . ?
C209 Cu7 Cu9 52.25(11) . . ?
C209 Cu7 P18 121.83(11) . . ?
C224 Cu7 C209 89.96(16) . . ?
C224 Cu7 Cu8 54.38(11) . . ?
C224 Cu7 Cu9 51.06(11) . . ?
C224 Cu7 P13 112.04(11) . . ?
C224 Cu7 P18 106.06(12) . . ?
Cu9 Cu7 Cu8 58.17(2) . . ?
P13 Cu7 C209 113.33(11) . . ?
P13 Cu7 Cu8 93.69(3) . . ?
P13 Cu7 Cu9 151.71(4) . . ?
P13 Cu7 P18 111.15(4) . . ?
P18 Cu7 Cu8 153.75(4) . . ?
P18 Cu7 Cu9 96.36(3) . . ?
C209 Cu8 C224 92.01(16) . . ?
C209 Cu8 Cu7 54.61(13) . . ?
C209 Cu8 Cu9 53.47(12) . . ?
C209 Cu8 P14 115.23(12) . . ?
C209 Cu8 P15 112.14(13) . . ?
C224 Cu8 Cu7 51.98(10) . . ?
C224 Cu8 Cu9 50.45(11) . . ?
Cu9 Cu8 Cu7 58.08(2) . . ?
P14 Cu8 C224 110.76(11) . . ?
P14 Cu8 Cu7 93.54(3) . . ?
P14 Cu8 Cu9 151.37(4) . . ?
P14 Cu8 P15 113.39(4) . . ?
P15 Cu8 C224 111.45(11) . . ?
P15 Cu8 Cu7 152.87(4) . . ?
P15 Cu8 Cu9 94.82(3) . . ?
C209 Cu9 Cu7 57.01(12) . . ?
C209 Cu9 Cu8 52.72(11) . . ?
C209 Cu9 P16 110.36(13) . . ?
C209 Cu9 P17 108.51(12) . . ?
C224 Cu9 C209 97.49(16) . . ?
C224 Cu9 Cu7 56.03(11) . . ?
C224 Cu9 Cu8 58.03(12) . . ?
C224 Cu9 P16 116.07(12) . . ?
C224 Cu9 P17 117.67(12) . . ?
Cu7 Cu9 Cu8 63.76(2) . . ?
P16 Cu9 Cu7 159.76(4) . . ?
P16 Cu9 Cu8 96.08(4) . . ?
P16 Cu9 P17 106.22(4) . . ?
P17 Cu9 Cu7 93.38(3) . . ?
P17 Cu9 Cu8 155.53(4) . . ?
C314 Cu10 C329 93.80(17) . . ?
C314 Cu10 Cu11 56.40(12) . . ?
C314 Cu10 Cu12 54.52(12) . . ?
C314 Cu10 P19 112.14(13) . . ?
C314 Cu10 P24 117.44(12) . . ?
C329 Cu10 Cu11 50.70(11) . . ?
C329 Cu10 Cu12 52.21(12) . . ?
C329 Cu10 P19 117.61(12) . . ?
C329 Cu10 P24 105.46(11) . . ?
Cu11 Cu10 Cu12 58.69(2) . . ?
P19 Cu10 Cu11 98.62(3) . . ?
P19 Cu10 Cu12 157.10(4) . . ?
P24 Cu10 Cu11 150.11(4) . . ?
P24 Cu10 Cu12 93.14(4) . . ?
P24 Cu10 P19 109.74(5) . . ?
C314 Cu11 Cu10 50.57(11) . . ?
C314 Cu11 Cu12 54.74(11) . . ?
C314 Cu11 P20 109.48(12) . . ?
C314 Cu11 P21 111.47(12) . . ?
C329 Cu11 C314 93.75(16) . . ?
C329 Cu11 Cu10 56.45(12) . . ?
C329 Cu11 Cu12 54.97(12) . . ?
C329 Cu11 P20 112.92(13) . . ?
C329 Cu11 P21 117.51(13) . . ?
Cu12 Cu11 Cu10 62.21(2) . . ?
P20 Cu11 Cu10 92.29(4) . . ?
P20 Cu11 Cu12 154.49(4) . . ?
P20 Cu11 P21 110.47(4) . . ?
P21 Cu11 Cu10 155.87(4) . . ?
P21 Cu11 Cu12 94.70(3) . . ?
C314 Cu12 Cu10 49.47(11) . . ?
C314 Cu12 Cu11 55.26(11) . . ?
C314 Cu12 P22 110.60(12) . . ?
C314 Cu12 P23 117.99(12) . . ?
C329 Cu12 C314 91.40(16) . . ?
C329 Cu12 Cu10 54.23(12) . . ?
C329 Cu12 Cu11 51.32(11) . . ?
C329 Cu12 P22 119.70(12) . . ?
C329 Cu12 P23 105.24(12) . . ?
Cu11 Cu12 Cu10 59.09(2) . . ?
P22 Cu12 Cu10 153.99(4) . . ?
P22 Cu12 Cu11 96.62(3) . . ?
P23 Cu12 Cu10 94.52(4) . . ?
P23 Cu12 Cu11 151.20(4) . . ?
P23 Cu12 P22 111.01(4) . . ?
C9 N1 C6 127.2(5) . . ?
C24 N2 C21 128.7(4) . . ?
C112 N3 C109 127.8(4) . . ?
C127 N4 C124 126.2(4) . . ?
C217 N5 C214 126.7(4) . . ?
C232 N6 C229 126.5(4) . . ?
C322 N7 C319 128.6(4) . . ?
C337 N8 C334 127.3(4) . . ?
C31 P1 C43 99.54(19) . . ?
C31 P1 Cu1 117.52(15) . . ?
C37 P1 C31 106.84(19) . . ?
C37 P1 C43 106.0(2) . . ?
C37 P1 Cu1 112.44(14) . . ?
C43 P1 Cu1 113.17(15) . . ?
C43 P2 Cu2 109.14(15) . . ?
C44 P2 C43 104.2(2) . . ?
C44 P2 C50 102.1(2) . . ?
C44 P2 Cu2 122.52(15) . . ?
C50 P2 C43 103.4(2) . . ?
C50 P2 Cu2 113.53(15) . . ?
C56 P3 C67 100.3(2) . . ?
C56 P3 Cu2 117.51(14) . . ?
C62 P3 C56 105.2(2) . . ?
C62 P3 C67 104.6(2) . . ?
C62 P3 Cu2 115.73(15) . . ?
C67 P3 Cu2 111.74(14) . . ?
C67 P4 C68 104.0(2) . . ?
C67 P4 C73 103.42(19) . . ?
C67 P4 Cu3 109.92(14) . . ?
C68 P4 C73 103.1(2) . . ?
C68 P4 Cu3 122.09(15) . . ?
C73 P4 Cu3 112.48(13) . . ?
C79 P5 C85 104.9(2) . . ?
C79 P5 Cu3 119.41(15) . . ?
C85 P5 Cu3 115.39(15) . . ?
C91 P5 C79 103.5(2) . . ?
C91 P5 C85 100.9(2) . . ?
C91 P5 Cu3 110.61(15) . . ?
C91 P6 Cu1 110.40(14) . . ?
C92 P6 C91 103.0(2) . . ?
C92 P6 Cu1 121.03(15) . . ?
C98 P6 C91 104.5(2) . . ?
C98 P6 C92 101.9(2) . . ?
C98 P6 Cu1 114.23(15) . . ?
C134 P7 Cu4 115.82(16) . . ?
C140 P7 C134 106.3(2) . . ?
C140 P7 Cu4 117.28(14) . . ?
C146 P7 C134 105.7(2) . . ?
C146 P7 C140 98.0(2) . . ?
C146 P7 Cu4 111.82(15) . . ?
C146 P8 Cu5 108.34(15) . . ?
C147 P8 C146 100.9(2) . . ?
C147 P8 Cu5 116.64(15) . . ?
C153 P8 C146 103.3(2) . . ?
C153 P8 C147 104.6(2) . . ?
C153 P8 Cu5 120.47(17) . . ?
C159 P9 Cu5 116.14(15) . . ?
C165 P9 C159 104.5(2) . . ?
C165 P9 C171 101.1(2) . . ?
C165 P9 Cu5 119.36(17) . . ?
C171 P9 C159 102.3(2) . . ?
C171 P9 Cu5 111.12(14) . . ?
C171 P10 Cu6 109.09(14) . . ?
C172 P10 C171 106.2(2) . . ?
C172 P10 C178 102.3(2) . . ?
C172 P10 Cu6 116.68(15) . . ?
C178 P10 C171 100.0(2) . . ?
C178 P10 Cu6 120.57(14) . . ?
C184 P11 C196 104.9(2) . . ?
C184 P11 Cu6 113.12(13) . . ?
C190 P11 C184 102.44(19) . . ?
C190 P11 C196 105.49(19) . . ?
C190 P11 Cu6 117.02(15) . . ?
C196 P11 Cu6 112.59(13) . . ?
C196 P12 C203 104.8(2) . . ?
C196 P12 Cu4 110.27(13) . . ?
C197 P12 C196 103.27(19) . . ?
C197 P12 C203 102.06(19) . . ?
C197 P12 Cu4 120.79(14) . . ?
C203 P12 Cu4 113.98(14) . . ?
C239 P13 Cu7 115.26(14) . . ?
C245 P13 C239 101.38(19) . . ?
C245 P13 C251 104.56(19) . . ?
C245 P13 Cu7 118.82(14) . . ?
C251 P13 C239 103.7(2) . . ?
C251 P13 Cu7 111.43(13) . . ?
C251 P14 Cu8 111.98(13) . . ?
C252 P14 C251 105.6(2) . . ?
C252 P14 Cu8 115.28(15) . . ?
C258 P14 C251 102.34(19) . . ?
C258 P14 C252 104.03(19) . . ?
C258 P14 Cu8 116.27(13) . . ?
C264 P15 Cu8 117.56(14) . . ?
C270 P15 C264 102.1(2) . . ?
C270 P15 C276 106.2(2) . . ?
C270 P15 Cu8 116.95(15) . . ?
C276 P15 C264 102.2(2) . . ?
C276 P15 Cu8 110.33(15) . . ?
C276 P16 Cu9 110.05(15) . . ?
C277 P16 C276 100.7(2) . . ?
C277 P16 Cu9 121.00(19) . . ?
C283 P16 C276 103.3(2) . . ?
C283 P16 C277 106.0(2) . . ?
C283 P16 Cu9 113.70(16) . . ?
C289 P17 C301 100.8(2) . . ?
C289 P17 Cu9 116.39(15) . . ?
C295 P17 C289 105.5(2) . . ?
C295 P17 C301 103.8(2) . . ?
C295 P17 Cu9 119.16(15) . . ?
C301 P17 Cu9 108.91(14) . . ?
C301 P18 Cu7 111.17(14) . . ?
C302 P18 C301 104.55(19) . . ?
C302 P18 C308 107.8(2) . . ?
C302 P18 Cu7 116.99(14) . . ?
C308 P18 C301 98.61(18) . . ?
C308 P18 Cu7 115.66(14) . . ?
C344 P19 C350 102.8(2) . . ?
C344 P19 C356 102.9(2) . . ?
C344 P19 Cu10 123.75(15) . . ?
C350 P19 C356 103.70(19) . . ?
C350 P19 Cu10 112.62(16) . . ?
C356 P19 Cu10 108.96(15) . . ?
C356 P20 Cu11 114.15(14) . . ?
C357 P20 C356 106.6(2) . . ?
C357 P20 Cu11 110.42(14) . . ?
C363 P20 C356 99.17(19) . . ?
C363 P20 C357 106.40(19) . . ?
C363 P20 Cu11 118.91(15) . . ?
C369 P21 Cu11 122.20(15) . . ?
C375 P21 C369 103.0(2) . . ?
C375 P21 C381 105.0(2) . . ?
C375 P21 Cu11 114.03(15) . . ?
C381 P21 C369 101.2(2) . . ?
C381 P21 Cu11 109.53(15) . . ?
C381 P22 Cu12 108.63(15) . . ?
C382 P22 C381 104.1(2) . . ?
C382 P22 Cu12 120.65(17) . . ?
C388 P22 C381 98.70(19) . . ?
C388 P22 C382 105.0(2) . . ?
C388 P22 Cu12 116.83(15) . . ?
C394 P23 Cu12 112.40(13) . . ?
C400 P23 C394 98.7(2) . . ?
C400 P23 C406 105.7(2) . . ?
C400 P23 Cu12 120.68(16) . . ?
C406 P23 C394 106.3(2) . . ?
C406 P23 Cu12 111.54(15) . . ?
C406 P24 C407 105.3(2) . . ?
C406 P24 C413 101.7(2) . . ?
C406 P24 Cu10 111.52(15) . . ?
C407 P24 C413 104.6(2) . . ?
C407 P24 Cu10 113.41(15) . . ?
C413 P24 Cu10 118.93(15) . . ?

_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# 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 -0.084 0.264 0.008 552 168 ' '
2 -0.084 0.736 0.508 552 172 ' '
3 0.234 0.171 0.703 172 51 ' '
4 0.234 0.829 0.203 172 52 ' '
5 0.294 0.385 0.376 15 1 ' '
6 0.294 0.615 0.876 15 1 ' '
7 0.433 0.129 0.563 22 3 ' '
8 0.433 0.871 0.063 22 3 ' '
9 0.539 0.339 0.241 181 52 ' '
10 0.539 0.661 0.741 182 53 ' '
11 0.462 0.236 0.825 7 1 ' '
12 0.462 0.764 0.325 7 0 ' '

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1421597'
_audit_update_record             
;
2015-09-01 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;
_audit_creation_date             2015-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4813)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'B F4, C107 H90 Cu3 N2 O4 P6'
_chemical_formula_sum            'C107 H90 B Cu3 F4 N2 O4 P6'
_chemical_formula_weight         1931.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   22.36838(19)
_cell_length_b                   34.9812(3)
_cell_length_c                   25.4082(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.3117(8)
_cell_angle_gamma                90.00
_cell_volume                     19881.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    2.131
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7968
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            130764
_diffrn_reflns_theta_full        67.06
_diffrn_reflns_theta_max         67.06
_diffrn_reflns_theta_min         2.91
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                30886
_reflns_number_total             34881
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-1997 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2314
_refine_ls_number_reflns         34881
_refine_ls_number_restraints     3968
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.1195
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1048P)²+260.4319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3058
_refine_ls_wR_factor_ref         0.3089
_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. 
;
_olex2_refinement_description    
;
1. Shared sites
{C171, C17A}
2. Others
 Fixed Sof: C171(0.79) C172(0.79) H172(0.79) C173(0.79) H173(0.79) C174(0.79)
 H174(0.79) C175(0.79) H175(0.79) C176(0.79) H176(0.79) C17A(0.21) C17B(0.21)
 H17Q(0.21) C17C(0.21) H17C(0.21) C17D(0.21) H17D(0.21) C17E(0.21) H17E(0.21)
 C17F(0.21) H17F(0.21)
 Fixed U11: B1(0.107996) C1(0.036002) C2(0.046959) C3(0.046003) C4(0.05896)
 C5(0.063928) C6(0.052971) C7(0.064015) C8(0.06496) C9(0.06807) C10(0.075081)
 C11(0.084984) C12(0.10493) C13(0.10605) C14(0.094137) C15(0.091126)
 C16(0.138932) C17(0.032046) C18(0.035046) C19(0.036002) C20(0.041035)
 C21(0.040981) C22(0.036002) C23(0.042992) C24(0.044938) C25(0.044003)
 C26(0.038035) C27(0.047047) C28(0.052014) C29(0.048959) C30(0.04497)
 C31(0.047025) C32(0.084951) C33(0.06396) C34(0.079026) C35(0.097962)
 C36(0.092875) C37(0.088929) C38(0.074917) C39(0.053025) C40(0.093158)
 C41(0.108159) C42(0.101039) C43(0.092114) C44(0.082125) C45(0.043991)
 C46(0.039024) C47(0.050982) C48(0.052949) C49(0.050025) C50(0.057993)
 C51(0.050993) C52(0.036078) C53(0.057068) C54(0.06108) C55(0.057101)
 C56(0.061928) C57(0.051906) C58(0.045035) C59(0.069918) C60(0.085984)
 C61(0.079983) C62(0.076016) C63(0.063004) C64(0.037035) C65(0.040981)
 C66(0.05396) C67(0.050058) C68(0.055134) C69(0.04509) C70(0.031013)
 C71(0.031024) C72(0.031013) C73(0.038992) C74(0.036079) C75(0.040079)
 C76(0.032002) C77(0.028991) C78(0.031969) C79(0.03797) C80(0.041872)
 C81(0.048894) C82(0.03398) C83(0.036013) C84(0.039024) C85(0.040035)
 C86(0.048144) C87(0.049101) C88(0.038057) C89(0.034035) C90(0.0431)
 C91(0.053003) C92(0.055025) C93(0.04497) C94(0.041959) C95(0.03897)
 C96(0.051112) C97(0.065102) C98(0.079049) C99(0.080027) C100(0.066004)
 C101(0.061091) C102(0.06996) C103(0.086885) C104(0.097832) C105(0.109995)
 C106(0.107125) C107(0.095157) C108(0.041046) C109(0.037013) C110(0.040057)
 C111(0.044003) C112(0.044057) C113(0.042035) C114(0.047068) C115(0.049047)
 C116(0.047003) C117(0.041981) C118(0.046981) C119(0.057069) C120(0.051036)
 C121(0.04896) C122(0.04897) C123(0.082114) C124(0.042057) C125(0.04109)
 C126(0.038024) C127(0.047014) C128(0.042024) C129(0.039068) C130(0.042035)
 C131(0.037035) C132(0.045057) C133(0.041035) C134(0.050014) C135(0.040003)
 C136(0.056036) C137(0.06108) C138(0.054047) C139(0.071081) C140(0.045046)
 C141(0.056025) C142(0.067048) C143(0.060036) C144(0.05608) C145(0.052025)
 C146(0.038991) C147(0.046959) C148(0.057927) C149(0.050938) C150(0.04297)
 C151(0.042992) C152(0.046068) C153(0.063047) C154(0.075146) C155(0.089114)
 C156(0.10506) C157(0.102973) C158(0.090984) C159(0.048992) C160(0.060949)
 C161(0.068928) C162(0.06695) C163(0.066004) C164(0.054014) C165(0.057058)
 C166(0.051014) C167(0.065091) C168(0.081103) C169(0.093147) C170(0.086146)
 C171(0.055003) C172(0.078961) C173(0.09493) C174(0.081918) C175(0.073983)
 C176(0.060026) O1(0.088147) C17A(0.055003) C17B(0.07195) C17C(0.075939)
 C17D(0.075972) C17E(0.066993) C17F(0.060025) C177(0.045046) C178(0.037937)
 C179(0.041003) C180(0.04696) C181(0.050927) C182(0.049949) C183(0.04497)
 C184(0.041014) C185(0.049971) C186(0.063993) C187(0.063026) C188(0.054036)
 C189(0.052069) C190(0.036035) C191(0.040057) C192(0.044068) C193(0.04397)
 C194(0.048981) C195(0.042024) C196(0.034067) C197(0.037024) C198(0.048057)
 C199(0.04209) C200(0.035035) C201(0.037024) C202(0.036002) C203(0.048101)
 C204(0.055047) C205(0.065036) C206(0.082091) C207(0.069102) C208(0.059102)
 C209(0.036057) C210(0.046003) C211(0.047927) C212(0.052971) C213(0.04609)
 C214(0.044057) Cu1(0.044046) Cu2(0.032002) Cu3(0.036045) Cu4(0.036067)
 Cu5(0.036067) Cu6(0.037046) F1(0.126954) F2(0.116899) F3(0.150183)
 F4(0.141009) N1(0.05796) N2(0.040959) N3(0.042025) N4(0.042057) O2(0.126008)
 O3(0.048982) O4(0.062917) O5(0.058025) O6(0.060156) O7(0.048036) O8(0.060102)
 P1(0.046046) P2(0.037013) P3(0.030024) P4(0.027002) P5(0.031002) P6(0.056046)
 P7(0.037068) P8(0.044046) P9(0.041035) P10(0.033046) P11(0.033078)
 P12(0.035078) B2(0.394002) F8(0.390001) F7(0.39898) F5(0.394002) F6(0.395023)
 Fixed U12: B1(0.001005) C1(-0.001005) C2(-0.000022) C3(-0.005016) C4(-
 0.003935) C5(-0.00494) C6(-0.001016) C7(-0.011957) C8(-0.013962) C9(-0.002011)
 C10(-0.003989) C11(-0.001995) C12(-0.001984) C13(0.001038) C14(0.001027)
 C15(0.000989) C16(0.004027) C17(0.001005) C18(0.003011) C19(-0.003935)
 C20(0.000984) C21(0.002005) C22(0.000038) C23(0.005973) C24(0.002978) C25(-
 0.00094) C26(-0.00194) C27(-0.003946) C28(-0.009962) C29(-0.003918)
 C30(0.001082) C31(0.001049) C32(-0.005022) C33(0.005989) C34(-0.001022) C35(-
 0.004016) C36(-0.001033) C37(-0.012022) C38(-0.007989) C39(0.001054)
 C40(0.013038) C41(0.011022) C42(-0.003978) C43(-0.018) C44(-0.014006)
 C45(0.000011) C46(0.005038) C47(0.001962) C48(0.000962) C49(0.005038)
 C50(0.007995) C51(0.003978) C52(-0.001978) C53(-0.003951) C54(-0.007962) C55(-
 0.005006) C56(-0.006967) C57(-0.006957) C58(0.001011) C59(0.008011)
 C60(0.007011) C61(-0.001005) C62(-0.008984) C63(-0.007978) C64(0.005016)
 C65(0.003011) C66(-0.000978) C67(0.00206) C68(0.003038) C69(0.010006) C70(-
 0.002995) C71(0.003022) C72(-0.000995) C73(-0.004016) C74(0.000033)
 C75(0.006027) C76(0.002016) C77(0.003978) C78(0.001011) C79(0.000989)
 C80(0.002016) C81(0.001022) C82(-0.000984) C83(0.000027) C84(-0.000995) C85(-
 0.004011) C86(-0.008011) C87(0.003011) C88(0.001) C89(0.003984) C90(0.008022)
 C91(0.011044) C92(0.016006) C93(-0.001033) C94(0.000973) C95(-0.000011)
 C96(0.005989) C97(-0.003044) C98(-0.004038) C99(0.004973) C100(0.013962)
 C101(0.012989) C102(0.007995) C103(-0.002044) C104(-0.005065) C105(0.001967)
 C106(0.006957) C107(0.003957) C108(-0.005995) C109(-0.006011) C110(-0.006995)
 C111(-0.003022) C112(-0.001033) C113(-0.004005) C114(-0.008044) C115(-
 0.005044) C116(-0.002027) C117(-0.003016) C118(-0.001011) C119(-0.004016)
 C120(0.000951) C121(0.001995) C122(-0.000011) C123(-0.002989) C124(-0.006038)
 C125(-0.003033) C126(-0.008049) C127(-0.003016) C128(0.001) C129(0.000978)
 C130(-0.002011) C131(-0.001033) C132(0.00094) C133(-0.004065) C134(-0.000054)
 C135(-0.002082) C136(-0.009049) C137(-0.005038) C138(-0.002038) C139(-
 0.003962) C140(-0.002065) C141(0.003995) C142(0.010022) C143(0.004957) C144(-
 0.001065) C145(-0.005054) C146(-0.000995) C147(-0.002038) C148(-0.007033)
 C149(-0.005989) C150(-0.003989) C151(-0.001005) C152(-0.004022) C153(-
 0.006006) C154(-0.008011) C155(-0.007978) C156(-0.000978) C157(0.004087)
 C158(0.004109) C159(-0.011006) C160(-0.010022) C161(-0.018027) C162(-0.014011)
 C163(-0.007027) C164(-0.004022) C165(-0.001984) C166(0.000011) C167(-0.000989)
 C168(-0.008978) C169(-0.008935) C170(-0.00094) C171(-0.000022) C172(0.001044)
 C173(0.006054) C174(0.001027) C175(0.000962) C176(0.001973) O1(-0.005027)
 C17A(-0.000022) C17B(-0.000011) C17C(-0.000011) C17D(0.001005) C17E(0.003016)
 C17F(0.004016) C177(0.000005) C178(0.000973) C179(-0.004038) C180(-0.008027)
 C181(-0.005049) C182(-0.002044) C183(-0.002022) C184(-0.00006) C185(0.005984)
 C186(0.013984) C187(0.007957) C188(-0.003044) C189(-0.004049) C190(0.000973)
 C191(-0.000027) C192(-0.002011) C193(-0.001038) C194(0.003962) C195(0.001984)
 C196(0.002) C197(-0.001022) C198(0.005973) C199(0.008006) C200(0.003011) C201(-
 0.002027) C202(-0.002005) C203(-0.007033) C204(-0.009016) C205(-0.019044)
 C206(-0.006016) C207(0.005038) C208(0.003005) C209(-0.001016) C210(0.001005)
 C211(0.000978) C212(-0.000022) C213(-0.000989) C214(0.001005) Cu1(0.001005)
 Cu2(0.000016) Cu3(-0.002005) Cu4(-0.009033) Cu5(-0.009022) Cu6(-0.008027) F1(-
 0.010989) F2(0.002995) F3(0.001995) F4(-0.000913) N1(-0.003978) N2(-0.000978)
 N3(-0.003011) N4(-0.001989) O2(0.004016) O3(0.003978) O4(-0.014929)
 O5(0.000973) O6(0.001957) O7(0.002) O8(-0.005022) P1(0.002022) P2(0.001027)
 P3(0.003011) P4(-0.000995) P5(-0.001005) P6(0.005989) P7(-0.006049) P8(-
 0.011022) P9(-0.003005) P10(-0.007049) P11(-0.005027) P12(-0.004027) B2(0)
 F8(0) F7(-0.001995) F5(0.000011) F6(-0.000995)
 Fixed U13: B1(0.000396) C1(-0.000212) C2(0.003772) C3(-0.000272) C4(0.003641)
 C5(0.006603) C6(0.002668) C7(-0.001354) C8(0.003663) C9(-0.006463) C10(-
 0.007495) C11(0.001461) C12(0.006385) C13(-0.004669) C14(-0.012642) C15(-
 0.011582) C16(0.00619) C17(-0.004196) C18(-0.004234) C19(-0.000223) C20(-
 0.003218) C21(0.001739) C22(-0.000207) C23(0.000684) C24(0.00569) C25(-
 0.000267) C26(-0.003239) C27(-0.004299) C28(-0.001288) C29(0.003723)
 C30(0.002717) C31(-0.002256) C32(0.004532) C33(0.003755) C34(-0.002321)
 C35(0.003587) C36(0.01157) C37(0.006527) C38(0.007625) C39(-0.002277) C40(-
 0.014626) C41(-0.014707) C42(-0.003647) C43(-0.010517) C44(-0.011457)
 C45(0.00082) C46(-0.002201) C47(0.001657) C48(0.00463) C49(-0.002321)
 C50(0.000581) C51(0.000636) C52(-0.007201) C53(-0.006267) C54(-0.007305) C55(-
 0.009343) C56(0.006581) C57(0.008647) C58(-0.003169) C59(0.007527)
 C60(0.001461) C61(0.001608) C62(-0.001446) C63(-0.000441) C64(-0.003218)
 C65(0.001728) C66(0.003625) C67(-0.005359) C68(-0.012332) C69(-0.008245) C70(-
 0.001158) C71(-0.002185) C72(-0.001207) C73(0.000723) C74(-0.007288) C75(-
 0.007223) C76(-0.000174) C77(0.000842) C78(0.002782) C79(0.002728)
 C80(0.011739) C81(0.009766) C82(0.001804) C83(-0.001212) C84(-0.002223) C85(-
 0.003305) C86(-0.013299) C87(-0.009245) C88(-0.005223) C89(-0.00319) C90(-
 0.009234) C91(-0.000256) C92(-0.002288) C93(0.002723) C94(0.003766)
 C95(0.002799) C96(-0.010256) C97(-0.009424) C98(-0.004539) C99(-0.002495)
 C100(-0.000386) C101(-0.008305) C102(0.00375) C103(0.010592) C104(0.015505)
 C105(0.000483) C106(-0.011463) C107(-0.014419) C108(-0.004245) C109(-0.001218)
 C110(-0.00525) C111(-0.000272) C112(-0.005278) C113(-0.003256) C114(-0.006299)
 C115(-0.004288) C116(-0.000261) C117(0.001733) C118(0.001701) C119(-0.006316)
 C120(-0.003332) C121(0.003657) C122(0.002723) C123(-0.010473) C124(-0.005218)
 C125(-0.008229) C126(-0.002218) C127(-0.001245) C128(-0.002256) C129(-
 0.006223) C130(-0.00325) C131(-0.003223) C132(-0.005261) C133(-0.003239) C134(-
 0.001239) C135(-0.00025) C136(-0.003299) C137(-0.00737) C138(-0.004348) C139(-
 0.00749) C140(-0.004229) C141(-0.002316) C142(-0.004386) C143(-0.00337) C144(-
 0.007359) C145(-0.002348) C146(0.000799) C147(0.00375) C148(0.006685)
 C149(0.005685) C150(0.002685) C151(0.00075) C152(-0.006218) C153(-0.004288)
 C154(-0.013348) C155(-0.010392) C156(-0.005501) C157(0.002456) C158(0.001521)
 C159(0.000755) C160(0.004695) C161(0.006657) C162(0.004597) C163(-0.000381)
 C164(-0.001299) C165(-0.005288) C166(-0.001299) C167(-0.008365) C168(-
 0.009441) C169(-0.01349) C170(-0.013446) C171(-0.000343) C172(0.003559)
 C173(0.006445) C174(0.007489) C175(0.001516) C176(-0.002397) O1(-0.013484)
 C17A(-0.000343) C17B(0.004619) C17C(0.005587) C17D(0.002581) C17E(0.000608)
 C17F(-0.002337) C177(-0.004267) C178(0.005717) C179(-0.000316) C180(0.003641)
 C181(0.006646) C182(0.004701) C183(0.002717) C184(-0.001283) C185(0.00269)
 C186(0.000614) C187(-0.002386) C188(-0.003386) C189(-0.00637) C190(-0.003223)
 C191(-0.005245) C192(-0.00631) C193(0.002679) C194(0.00175) C195(-0.002239)
 C196(-0.00619) C197(-0.002223) C198(-0.00525) C199(-0.008261) C200(-0.003267)
 C201(-0.002218) C202(-0.00019) C203(-0.009234) C204(-0.004278) C205(-0.003343)
 C206(-0.00837) C207(-0.009419) C208(-0.009337) C209(-0.005201) C210(-0.000245)
 C211(0.006712) C212(0.002646) C213(-0.008321) C214(-0.005267) Cu1(-0.004163)
 Cu2(-0.000141) Cu3(-0.004147) Cu4(-0.006185) Cu5(-0.006201) Cu6(-0.004201)
 F1(0.0042) F2(0.009293) F3(-0.016822) F4(-0.000821) N1(0.003603) N2(0.003728)
 N3(-0.002277) N4(-0.005267) O2(-0.000832) O3(0.001646) O4(0.007576) O5(-
 0.002283) O6(-0.014435) O7(-0.003267) O8(-0.00943) P1(-0.004158) P2(-0.001163)
 P3(-0.002163) P4(-0.000136) P5(-0.000163) P6(-0.004152) P7(-0.006207) P8(-
 0.00419) P9(-0.003256) P10(-0.004256) P11(-0.007196) P12(-0.00718) B2(-
 0.000143) F8(-0.000111) F7(0.001829) F5(-0.000138) F6(-0.002149)
 Fixed U22: B1(0.11) C1(0.029) C2(0.039) C3(0.046) C4(0.081) C5(0.083)
 C6(0.056) C7(0.081) C8(0.081) C9(0.066) C10(0.071) C11(0.084) C12(0.106)
 C13(0.108) C14(0.103) C15(0.095) C16(0.143) C17(0.029) C18(0.038) C19(0.038)
 C20(0.045) C21(0.047) C22(0.045) C23(0.058) C24(0.056) C25(0.055) C26(0.055)
 C27(0.058) C28(0.056) C29(0.061) C30(0.063) C31(0.056) C32(0.092) C33(0.048)
 C34(0.08) C35(0.1) C36(0.086) C37(0.087) C38(0.07) C39(0.058) C40(0.097)
 C41(0.119) C42(0.117) C43(0.096) C44(0.076) C45(0.043) C46(0.039) C47(0.056)
 C48(0.066) C49(0.055) C50(0.057) C51(0.048) C52(0.037) C53(0.047) C54(0.051)
 C55(0.058) C56(0.068) C57(0.058) C58(0.038) C59(0.06) C60(0.07) C61(0.063)
 C62(0.062) C63(0.057) C64(0.037) C65(0.052) C66(0.068) C67(0.062) C68(0.063)
 C69(0.051) C70(0.028) C71(0.027) C72(0.034) C73(0.041) C74(0.04) C75(0.045)
 C76(0.033) C77(0.025) C78(0.035) C79(0.045) C80(0.047) C81(0.043) C82(0.036)
 C83(0.031) C84(0.038) C85(0.046) C86(0.047) C87(0.048) C88(0.034) C89(0.037)
 C90(0.043) C91(0.054) C92(0.068) C93(0.065) C94(0.052) C95(0.03) C96(0.047)
 C97(0.07) C98(0.087) C99(0.09) C100(0.073) C101(0.058) C102(0.053) C103(0.084)
 C104(0.092) C105(0.103) C106(0.102) C107(0.087) C108(0.042) C109(0.04)
 C110(0.041) C111(0.052) C112(0.052) C113(0.044) C114(0.059) C115(0.062)
 C116(0.046) C117(0.039) C118(0.048) C119(0.056) C120(0.055) C121(0.054)
 C122(0.048) C123(0.093) C124(0.034) C125(0.039) C126(0.041) C127(0.048)
 C128(0.051) C129(0.049) C130(0.044) C131(0.039) C132(0.053) C133(0.06)
 C134(0.058) C135(0.063) C136(0.063) C137(0.061) C138(0.064) C139(0.092)
 C140(0.046) C141(0.063) C142(0.072) C143(0.079) C144(0.071) C145(0.063)
 C146(0.035) C147(0.038) C148(0.047) C149(0.049) C150(0.051) C151(0.043)
 C152(0.047) C153(0.053) C154(0.068) C155(0.082) C156(0.102) C157(0.105)
 C158(0.097) C159(0.05) C160(0.053) C161(0.065) C162(0.082) C163(0.082)
 C164(0.06) C165(0.05) C166(0.057) C167(0.075) C168(0.083) C169(0.083)
 C170(0.066) C171(0.051) C172(0.076) C173(0.102) C174(0.09) C175(0.081)
 C176(0.065) O1(0.093) C17A(0.051) C17B(0.071) C17C(0.076) C17D(0.079)
 C17E(0.069) C17F(0.061) C177(0.039) C178(0.036) C179(0.045) C180(0.054)
 C181(0.055) C182(0.052) C183(0.043) C184(0.045) C185(0.053) C186(0.067)
 C187(0.081) C188(0.076) C189(0.062) C190(0.034) C191(0.039) C192(0.046)
 C193(0.049) C194(0.048) C195(0.043) C196(0.04) C197(0.038) C198(0.041)
 C199(0.043) C200(0.044) C201(0.04) C202(0.042) C203(0.042) C204(0.052)
 C205(0.061) C206(0.059) C207(0.064) C208(0.054) C209(0.037) C210(0.047)
 C211(0.056) C212(0.063) C213(0.061) C214(0.049) Cu1(0.03) Cu2(0.028)
 Cu3(0.025) Cu4(0.034) Cu5(0.032) Cu6(0.034) F1(0.136) F2(0.119) F3(0.172)
 F4(0.134) N1(0.063) N2(0.052) N3(0.053) N4(0.055) O2(0.138) O3(0.072)
 O4(0.082) O5(0.072) O6(0.083) O7(0.068) O8(0.079) P1(0.035) P2(0.028)
 P3(0.027) P4(0.025) P5(0.026) P6(0.034) P7(0.037) P8(0.04) P9(0.035)
 P10(0.034) P11(0.038) P12(0.037) B2(0.394) F8(0.389) F7(0.4) F5(0.393)
 F6(0.396)
 Fixed U23: B1(-0.001) C1(0.001) C2(0.004) C3(0.003) C4(-0.012) C5(-0.011)
 C6(0.003) C7(-0.008) C8(-0.007) C9(0.002) C10(-0.002) C11(-0.001) C12(-0.003)
 C13(-0.007) C14(-0.005) C15(0.002) C16(-0.005) C17(-0.001) C18(-0.002) C19(-
 0.012) C20(0.003) C21(-0.001) C22(-0.007) C23(0.005) C24(0.004) C25(-0.011)
 C26(-0.011) C27(-0.01) C28(-0.007) C29(-0.015) C30(-0.015) C31(-0.009)
 C32(0.004) C33(0.002) C34(0.004) C35(0.003) C36(0.006) C37(0.004) C38(-0.002)
 C39(-0.01) C40(-0.007) C41(-0.004) C42(-0.004) C43(0) C44(0.001) C45(-0.002)
 C46(-0.007) C47(0.007) C48(0.007) C49(-0.007) C50(0.001) C51(0.004) C52(-
 0.004) C53(-0.009) C54(-0.007) C55(0.001) C56(-0.006) C57(-0.008) C58(-0.002)
 C59(-0.002) C60(-0.002) C61(0.001) C62(-0.003) C63(-0.004) C64(-0.003) C65(-
 0.002) C66(-0.004) C67(-0.011) C68(-0.007) C69(-0.001) C70(-0.001) C71(-0.004)
 C72(-0.001) C73(0.003) C74(-0.006) C75(-0.005) C76(-0.003) C77(0.004) C78(-
 0.002) C79(0.002) C80(-0.003) C81(-0.004) C82(-0.003) C83(-0.005) C84(-0.001)
 C85(0.002) C86(0.002) C87(-0.002) C88(0) C89(0.003) C90(-0.004) C91(-0.008)
 C92(-0.001) C93(0.006) C94(0.005) C95(0.002) C96(0.002) C97(0.008) C98(0.007)
 C99(0.005) C100(0.007) C101(0.002) C102(0.001) C103(0.008) C104(0.012)
 C105(0.006) C106(0.008) C107(0.008) C108(-0.001) C109(0.002) C110(-0.001)
 C111(0.004) C112(0.006) C113(0.001) C114(0.008) C115(0.008) C116(0.005)
 C117(0.003) C118(0.002) C119(0.003) C120(0.009) C121(0.001) C122(0.002) C123(-
 0.002) C124(0.007) C125(0.006) C126(0.009) C127(0.003) C128(0) C129(0.004)
 C130(0.002) C131(0.006) C132(0.011) C133(0.012) C134(0.01) C135(0.015)
 C136(0.009) C137(0.007) C138(0.007) C139(-0.007) C140(0.012) C141(0.001) C142(-
 0.004) C143(0.008) C144(0.012) C145(0.01) C146(-0.001) C147(0.007) C148(0.006)
 C149(-0.002) C150(-0.002) C151(0.001) C152(0.004) C153(0.001) C154(0.002)
 C155(-0.004) C156(-0.004) C157(-0.016) C158(-0.02) C159(0.001) C160(0.004)
 C161(0.005) C162(0.002) C163(0.005) C164(0.004) C165(-0.003) C166(-0.002)
 C167(-0.002) C168(-0.004) C169(-0.012) C170(-0.011) C171(0.004) C172(-0.008)
 C173(-0.01) C174(-0.005) C175(0.007) C176(0.005) O1(0.005) C17A(0.004)
 C17B(0.002) C17C(0.002) C17D(-0.001) C17E(-0.003) C17F(-0.003) C177(-0.001)
 C178(0.005) C179(0.007) C180(0.005) C181(0.009) C182(0.008) C183(0.004)
 C184(0.011) C185(0.003) C186(0.003) C187(0.008) C188(0.008) C189(0.009)
 C190(0.005) C191(0.005) C192(0.002) C193(0.007) C194(0.007) C195(0.003)
 C196(0) C197(0.004) C198(0.005) C199(-0.001) C200(-0.002) C201(0.005)
 C202(0.001) C203(0.006) C204(0.003) C205(0.008) C206(0.003) C207(-0.007) C208(-
 0.001) C209(0.003) C210(-0.001) C211(0.004) C212(0.004) C213(-0.002) C214(-
 0.001) Cu1(-0.001) Cu2(-0.003) Cu3(0.001) Cu4(0.006) Cu5(0.004) Cu6(0.005) F1(-
 0.002) F2(0.001) F3(0.001) F4(-0.016) N1(-0.004) N2(-0.004) N3(0.002) N4(-
 0.002) O2(-0.003) O3(0.004) O4(-0.013) O5(0.005) O6(0.008) O7(0) O8(0.004) P1(-
 0.004) P2(-0.005) P3(-0.002) P4(-0.001) P5(0.001) P6(0.002) P7(0.009)
 P8(0.004) P9(0.001) P10(0.009) P11(0.005) P12(0.005) B2(0) F8(0) F7(-0.001)
 F5(-0.002) F6(-0.001)
 Fixed U33: B1(0.111) C1(0.039) C2(0.042) C3(0.05) C4(0.066) C5(0.073)
 C6(0.061) C7(0.065) C8(0.062) C9(0.085) C10(0.091) C11(0.099) C12(0.113)
 C13(0.123) C14(0.118) C15(0.107) C16(0.149) C17(0.036) C18(0.043) C19(0.041)
 C20(0.04) C21(0.048) C22(0.038) C23(0.058) C24(0.057) C25(0.049) C26(0.044)
 C27(0.055) C28(0.053) C29(0.051) C30(0.052) C31(0.047) C32(0.086) C33(0.045)
 C34(0.059) C35(0.076) C36(0.079) C37(0.087) C38(0.069) C39(0.051) C40(0.115)
 C41(0.13) C42(0.119) C43(0.095) C44(0.084) C45(0.033) C46(0.037) C47(0.063)
 C48(0.068) C49(0.059) C50(0.077) C51(0.067) C52(0.037) C53(0.049) C54(0.056)
 C55(0.063) C56(0.077) C57(0.065) C58(0.031) C59(0.087) C60(0.099) C61(0.072)
 C62(0.082) C63(0.081) C64(0.04) C65(0.05) C66(0.069) C67(0.066) C68(0.061)
 C69(0.045) C70(0.029) C71(0.034) C72(0.038) C73(0.051) C74(0.053) C75(0.041)
 C76(0.032) C77(0.029) C78(0.04) C79(0.05) C80(0.048) C81(0.043) C82(0.036)
 C83(0.039) C84(0.041) C85(0.056) C86(0.055) C87(0.045) C88(0.041) C89(0.035)
 C90(0.043) C91(0.047) C92(0.053) C93(0.051) C94(0.043) C95(0.037) C96(0.047)
 C97(0.078) C98(0.099) C99(0.091) C100(0.071) C101(0.056) C102(0.046)
 C103(0.075) C104(0.091) C105(0.095) C106(0.085) C107(0.077) C108(0.045)
 C109(0.04) C110(0.046) C111(0.05) C112(0.051) C113(0.047) C114(0.055)
 C115(0.053) C116(0.048) C117(0.049) C118(0.055) C119(0.058) C120(0.061)
 C121(0.063) C122(0.051) C123(0.087) C124(0.04) C125(0.042) C126(0.04)
 C127(0.045) C128(0.047) C129(0.041) C130(0.046) C131(0.041) C132(0.048)
 C133(0.044) C134(0.044) C135(0.046) C136(0.055) C137(0.068) C138(0.064)
 C139(0.09) C140(0.042) C141(0.058) C142(0.071) C143(0.068) C144(0.066)
 C145(0.064) C146(0.037) C147(0.046) C148(0.058) C149(0.058) C150(0.058)
 C151(0.046) C152(0.04) C153(0.053) C154(0.064) C155(0.072) C156(0.092)
 C157(0.1) C158(0.088) C159(0.045) C160(0.056) C161(0.063) C162(0.074)
 C163(0.07) C164(0.055) C165(0.053) C166(0.055) C167(0.067) C168(0.081)
 C169(0.09) C170(0.082) C171(0.063) C172(0.081) C173(0.102) C174(0.094)
 C175(0.089) C176(0.073) O1(0.089) C17A(0.063) C17B(0.07) C17C(0.076)
 C17D(0.077) C17E(0.072) C17F(0.062) C177(0.049) C178(0.052) C179(0.058)
 C180(0.066) C181(0.065) C182(0.055) C183(0.052) C184(0.052) C185(0.057)
 C186(0.071) C187(0.071) C188(0.071) C189(0.068) C190(0.041) C191(0.045)
 C192(0.057) C193(0.059) C194(0.046) C195(0.044) C196(0.035) C197(0.041)
 C198(0.046) C199(0.048) C200(0.049) C201(0.04) C202(0.035) C203(0.043)
 C204(0.051) C205(0.063) C206(0.068) C207(0.077) C208(0.062) C209(0.037)
 C210(0.045) C211(0.053) C212(0.065) C213(0.059) C214(0.049) Cu1(0.03)
 Cu2(0.026) Cu3(0.027) Cu4(0.034) Cu5(0.037) Cu6(0.037) F1(0.147) F2(0.13)
 F3(0.151) F4(0.151) N1(0.073) N2(0.05) N3(0.051) N4(0.049) O2(0.153) O3(0.065)
 O4(0.078) O5(0.052) O6(0.08) O7(0.049) O8(0.079) P1(0.029) P2(0.03) P3(0.03)
 P4(0.025) P5(0.03) P6(0.028) P7(0.038) P8(0.035) P9(0.047) P10(0.047)
 P11(0.036) P12(0.033) B2(0.394) F8(0.388) F7(0.399) F5(0.393) F6(0.395)
 Fixed Uiso: B1(0.11) C1(0.035) C2(0.042) C3(0.047) C4(0.068) H4(0.082)
 C5(0.073) H5(0.088) C6(0.057) C7(0.07) H7(0.084) C8(0.069) H8(0.083) C9(0.073)
 C10(0.079) C11(0.089) H11(0.107) C12(0.108) H12(0.129) C13(0.112) C14(0.105)
 H14(0.126) C15(0.098) H15(0.118) C16(0.144) H16A(0.173) H16B(0.173)
 H16C(0.173) C17(0.032) C18(0.039) C19(0.038) C20(0.042) H20(0.05) C21(0.045)
 H21(0.054) C22(0.04) C23(0.053) H23(0.063) C24(0.053) H24(0.063) C25(0.049)
 C26(0.046) C27(0.053) H27(0.064) C28(0.054) H28(0.064) C29(0.054) C30(0.053)
 H30(0.064) C31(0.05) H31(0.06) C32(0.088) H32A(0.105) H32B(0.105) H32C(0.105)
 C33(0.052) C34(0.073) H34(0.087) C35(0.091) H35(0.109) C36(0.086) H36(0.103)
 C37(0.088) H37(0.105) C38(0.072) H38(0.086) C39(0.054) C40(0.102) H40(0.122)
 C41(0.119) H41(0.143) C42(0.113) H42(0.135) C43(0.095) H43(0.114) C44(0.081)
 H44(0.097) C45(0.04) H45A(0.048) H45B(0.048) C46(0.038) C47(0.057) H47(0.068)
 C48(0.062) H48(0.074) C49(0.054) H49(0.065) C50(0.064) H50(0.077) C51(0.055)
 H51(0.066) C52(0.037) C53(0.051) H53(0.061) C54(0.056) H54(0.067) C55(0.059)
 H55(0.071) C56(0.069) H56(0.083) C57(0.058) H57(0.07) C58(0.038) C59(0.072)
 H59(0.087) C60(0.085) H60(0.102) C61(0.072) H61(0.086) C62(0.073) H62(0.088)
 C63(0.067) H63(0.081) C64(0.038) C65(0.048) H65(0.057) C66(0.064) H66(0.076)
 C67(0.059) H67(0.071) C68(0.06) H68(0.072) C69(0.047) H69(0.056) C70(0.029)
 H70A(0.035) H70B(0.035) C71(0.03) C72(0.034) H72(0.041) C73(0.044) H73(0.053)
 C74(0.043) H74(0.052) C75(0.042) H75(0.05) C76(0.032) H76(0.039) C77(0.028)
 C78(0.036) H78(0.043) C79(0.044) H79(0.053) C80(0.046) H80(0.055) C81(0.045)
 H81(0.054) C82(0.035) H82(0.042) C83(0.035) C84(0.039) H84(0.047) C85(0.047)
 H85(0.057) C86(0.05) H86(0.06) C87(0.047) H87(0.057) C88(0.038) H88(0.045)
 C89(0.036) C90(0.043) H90(0.052) C91(0.052) H91(0.062) C92(0.059) H92(0.07)
 C93(0.054) H93(0.065) C94(0.046) H94(0.055) C95(0.035) H95A(0.042) H95B(0.042)
 C96(0.049) C97(0.071) H97(0.085) C98(0.088) H98(0.106) C99(0.087) H99(0.104)
 C100(0.07) H100(0.084) C101(0.058) H101(0.07) C102(0.056) C103(0.082)
 H103(0.098) C104(0.094) H104(0.113) C105(0.103) H105(0.123) C106(0.098)
 H106(0.118) C107(0.086) H107(0.104) C108(0.043) C109(0.039) C110(0.042)
 C111(0.049) H111(0.058) C112(0.049) H112(0.059) C113(0.044) C114(0.054)
 H114(0.065) C115(0.055) H115(0.066) C116(0.047) C117(0.043) C118(0.05)
 H118(0.06) C119(0.057) H119(0.068) C120(0.056) C121(0.056) H121(0.067)
 C122(0.049) H122(0.059) C123(0.087) H12A(0.105) H12B(0.105) H12C(0.105)
 C124(0.039) C125(0.041) C126(0.04) C127(0.047) H127(0.056) C128(0.047)
 H128(0.056) C129(0.043) C130(0.044) H130(0.053) C131(0.039) H131(0.047)
 C132(0.049) C133(0.048) C134(0.051) H134(0.061) C135(0.05) H135(0.06)
 C136(0.058) C137(0.063) H137(0.076) C138(0.061) H138(0.073) C139(0.085)
 H13A(0.101) H13B(0.101) H13C(0.101) C140(0.044) C141(0.059) H141(0.071)
 C142(0.07) H142(0.084) C143(0.069) H143(0.083) C144(0.064) H144(0.077)
 C145(0.06) H145(0.072) C146(0.037) C147(0.044) H147(0.052) C148(0.054)
 H148(0.065) C149(0.052) H149(0.063) C150(0.051) H150(0.061) C151(0.044)
 H151(0.053) C152(0.044) H15A(0.053) H15B(0.053) C153(0.057) C154(0.069)
 H154(0.083) C155(0.081) H155(0.097) C156(0.099) H156(0.119) C157(0.103)
 H157(0.123) C158(0.092) H158(0.11) C159(0.048) C160(0.057) H160(0.068)
 C161(0.065) H161(0.079) C162(0.074) H162(0.089) C163(0.073) H163(0.087)
 C164(0.057) H164(0.068) C165(0.053) C166(0.054) H166(0.065) C167(0.069)
 H167(0.083) C168(0.082) H168(0.098) C169(0.089) H169(0.106) C170(0.078)
 H170(0.094) C171(0.056) C172(0.079) H172(0.094) C173(0.1) H173(0.12)
 C174(0.089) H174(0.107) C175(0.081) H175(0.097) C176(0.066) H176(0.079)
 O1(0.09) C17A(0.056) C17B(0.071) H17Q(0.085) C17C(0.076) H17C(0.091)
 C17D(0.077) H17D(0.093) C17E(0.069) H17E(0.083) C17F(0.061) H17F(0.073)
 C177(0.044) H17A(0.053) H17B(0.053) C178(0.042) C179(0.048) H179(0.057)
 C180(0.056) H180(0.067) C181(0.057) H181(0.068) C182(0.052) H182(0.063)
 C183(0.047) H183(0.056) C184(0.046) C185(0.053) H185(0.064) C186(0.067)
 H186(0.081) C187(0.072) H187(0.086) C188(0.067) H188(0.081) C189(0.061)
 H189(0.073) C190(0.037) C191(0.041) H191(0.05) C192(0.049) H192(0.059)
 C193(0.051) H193(0.061) C194(0.048) H194(0.057) C195(0.043) H195(0.052)
 C196(0.036) C197(0.039) H197(0.046) C198(0.045) H198(0.054) C199(0.044)
 H199(0.053) C200(0.043) H200(0.051) C201(0.039) H201(0.047) C202(0.038)
 H20A(0.045) H20B(0.045) C203(0.044) C204(0.053) H204(0.063) C205(0.063)
 H205(0.076) C206(0.07) H206(0.084) C207(0.07) H207(0.084) C208(0.058)
 H208(0.07) C209(0.036) C210(0.046) H210(0.055) C211(0.052) H211(0.063)
 C212(0.06) H212(0.072) C213(0.055) H213(0.066) C214(0.047) H214(0.057)
 Cu1(0.035) Cu2(0.029) Cu3(0.029) Cu4(0.035) Cu5(0.035) Cu6(0.036) F1(0.136)
 F2(0.122) F3(0.158) F4(0.142) N1(0.065) H1(0.078) N2(0.048) H2(0.057)
 N3(0.048) H3(0.058) N4(0.049) H4A(0.059) O2(0.139) O3(0.062) O4(0.074)
 O5(0.061) O6(0.074) O7(0.055) O8(0.073) P1(0.037) P2(0.032) P3(0.029)
 P4(0.026) P5(0.029) P6(0.039) P7(0.037) P8(0.04) P9(0.041) P10(0.038)
 P11(0.036) P12(0.035) B2(0.394) F8(0.389) F7(0.399) F5(0.394) F6(0.395)
 Fixed X: H4(0.7007) H5(0.8012) H7(0.8217) H8(0.7212) H11(0.9751) H12(1.0766)
 H14(1.1285) H15(1.0276) H16A(1.1532) H16B(1.2214) H16C(1.1709) H20(0.3791)
 H21(0.2864) H23(0.211) H24(0.3042) H27(0.1161) H28(0.0307) H30(-0.0647)
 H31(0.0205) H32A(-0.0807) H32B(-0.1148) H32C(-0.0433) H34(0.4699) H35(0.5201)
 H36(0.6) H37(0.6326) H38(0.5793) H40(0.3889) H41(0.2844) H42(0.2615)
 H43(0.3266) H44(0.4278) H45A(0.5765) H45B(0.5184) H47(0.6597) H48(0.7561)
 H49(0.7705) H50(0.6897) H51(0.5943) H53(0.5252) H54(0.4495) H55(0.3702)
 H56(0.3663) H57(0.4415) H59(0.6567) H60(0.6364) H61(0.5374) H62(0.4622)
 H63(0.4827) H65(0.6829) H66(0.7868) H67(0.8263) H68(0.7665) H69(0.6652)
 H70A(0.505) H70B(0.5677) H72(0.6461) H73(0.743) H74(0.7677) H75(0.699)
 H76(0.6035) H78(0.4224) H79(0.3454) H80(0.361) H81(0.4551) H82(0.531)
 H84(0.6241) H85(0.698) H86(0.6874) H87(0.5953) H88(0.5199) H90(0.4673)
 H91(0.3773) H92(0.2997) H93(0.3049) H94(0.3931) H95A(0.5545) H95B(0.4967)
 H97(0.3607) H98(0.2605) H99(0.2288) H100(0.2958) H101(0.3964) H103(0.5628)
 H104(0.5744) H105(0.4944) H106(0.3967) H107(0.388) H111(0.2187) H112(0.3205)
 H114(0.3413) H115(0.2402) H118(0.4909) H119(0.5893) H121(0.6456) H122(0.5478)
 H12A(0.6926) H12B(0.7421) H12C(0.6749) H127(-0.1882) H128(-0.2821) H130(-
 0.205) H131(-0.1112) H134(-0.4751) H135(-0.5568) H137(-0.4489) H138(-0.3688)
 H13A(-0.6278) H13B(-0.637) H13C(-0.608) H141(0.0958) H142(0.1887) H143(0.2736)
 H144(0.263) H145(0.1689) H147(0.0294) H148(-0.0552) H149(-0.1358) H150(-
 0.1436) H151(-0.061) H15A(0.0873) H15B(0.0327) H154(0.0875) H155(0.0913)
 H156(0.0113) H157(-0.0726) H158(-0.0796) H160(-0.062) H161(-0.1604) H162(-
 0.2372) H163(-0.2172) H164(-0.1178) H166(0.1086) H167(0.1766) H168(0.1912)
 H169(0.1415) H170(0.0672) H172(-0.0213) H173(-0.1176) H174(-0.201) H175(-
 0.1881) H176(-0.0917) H17Q(-0.0358) H17C(-0.1176) H17D(-0.1793) H17E(-0.1592)
 H17F(-0.0773) H17A(0.0903) H17B(0.0271) H179(0.1419) H180(0.2082) H181(0.1801)
 H182(0.0858) H183(0.02) H185(-0.0241) H186(-0.1194) H187(-0.1988) H188(-
 0.1824) H189(-0.0873) H191(0.1541) H192(0.2467) H193(0.2685) H194(0.1968)
 H195(0.1062) H197(0.0324) H198(-0.0498) H199(-0.1396) H200(-0.1524) H201(-
 0.0708) H20A(0.0107) H20B(0.0723) H204(-0.0029) H205(-0.0204) H206(0.055)
 H207(0.1437) H208(0.1621) H210(0.1687) H211(0.2714) H212(0.3352) H213(0.2963)
 H214(0.1939) H1(0.8963) H2(0.1847) H3(0.4114) H4A(-0.3044)
 Fixed Y: H4(0.3812) H5(0.3845) H7(0.4363) H8(0.4281) H11(0.4316) H12(0.4286)
 H14(0.3866) H15(0.3949) H16A(0.4024) H16B(0.412) H16C(0.444) H20(0.2841)
 H21(0.2629) H23(0.359) H24(0.3794) H27(0.2429) H28(0.2176) H30(0.31)
 H31(0.3345) H32A(0.1953) H32B(0.2114) H32C(0.2103) H34(0.3532) H35(0.3818)
 H36(0.4195) H37(0.437) H38(0.4116) H40(0.3945) H41(0.3751) H42(0.3121)
 H43(0.2665) H44(0.2833) H45A(0.3202) H45B(0.2946) H47(0.3134) H48(0.2867)
 H49(0.2238) H50(0.189) H51(0.2159) H53(0.2186) H54(0.1741) H55(0.1795)
 H56(0.2322) H57(0.2773) H59(0.2366) H60(0.1702) H61(0.1491) H62(0.1929)
 H63(0.2582) H65(0.3273) H66(0.3355) H67(0.3214) H68(0.305) H69(0.2955)
 H70A(0.3143) H70B(0.3163) H72(0.4108) H73(0.4249) H74(0.4142) H75(0.3869)
 H76(0.3698) H78(0.3576) H79(0.3636) H80(0.3961) H81(0.4238) H82(0.4186)
 H84(0.4995) H85(0.5214) H86(0.518) H87(0.4965) H88(0.4763) H90(0.5389)
 H91(0.5669) H92(0.5285) H93(0.4628) H94(0.4338) H95A(0.4829) H95B(0.5089)
 H97(0.4071) H98(0.4201) H99(0.482) H100(0.5321) H101(0.5211) H103(0.4925)
 H104(0.521) H105(0.5257) H106(0.4969) H107(0.4684) H111(0.3605) H112(0.3697)
 H114(0.42) H115(0.4116) H118(0.4265) H119(0.426) H121(0.3796) H122(0.3796)
 H12A(0.4456) H12B(0.4132) H12C(0.4064) H127(0.3792) H128(0.3596) H130(0.2701)
 H131(0.2892) H134(0.3307) H135(0.2978) H137(0.2112) H138(0.2409) H13A(0.251)
 H13B(0.2281) H13C(0.27) H141(0.2041) H142(0.1747) H143(0.2086) H144(0.2638)
 H145(0.2934) H147(0.2007) H148(0.1609) H149(0.1749) H150(0.2333) H151(0.2742)
 H15A(0.3061) H15B(0.2781) H154(0.3373) H155(0.3694) H156(0.3956) H157(0.4105)
 H158(0.3805) H160(0.2714) H161(0.2511) H162(0.2888) H163(0.3437) H164(0.363)
 H166(0.397) H167(0.4094) H168(0.4702) H169(0.5209) H170(0.5083) H172(0.4784)
 H173(0.491) H174(0.4758) H175(0.4481) H176(0.4355) H17Q(0.423) H17C(0.4418)
 H17D(0.4917) H17E(0.5227) H17F(0.5039) H17A(0.4762) H17B(0.4975) H179(0.494)
 H180(0.5178) H181(0.5176) H182(0.496) H183(0.4723) H185(0.5313) H186(0.5575)
 H187(0.5151) H188(0.4515) H189(0.4252) H191(0.408) H192(0.4247) H193(0.4178)
 H194(0.3913) H195(0.3707) H197(0.4192) H198(0.4286) H199(0.3991) H200(0.3634)
 H201(0.3526) H20A(0.31) H20B(0.3137) H204(0.2478) H205(0.1822) H206(0.1418)
 H207(0.1668) H208(0.2323) H210(0.3023) H211(0.3071) H212(0.3159) H213(0.3163)
 H214(0.3088) H1(0.408) H2(0.2729) H3(0.3981) H4A(0.2783)
 Fixed Z: H4(0.677) H5(0.6654) H7(0.8057) H8(0.8198) H11(0.6662) H12(0.632)
 H14(0.7729) H15(0.8096) H16A(0.6127) H16B(0.627) H16C(0.6339) H20(0.8732)
 H21(0.8976) H23(0.8395) H24(0.8131) H27(0.9379) H28(0.9794) H30(0.9297)
 H31(0.8902) H32A(0.9703) H32B(1.0209) H32C(1.02) H34(0.5453) H35(0.4721)
 H36(0.4842) H37(0.5698) H38(0.6431) H40(0.625) H41(0.6032) H42(0.6095)
 H43(0.6229) H44(0.6367) H45A(0.6454) H45B(0.6348) H47(0.6917) H48(0.6894)
 H49(0.7148) H50(0.749) H51(0.7488) H53(0.6693) H54(0.6688) H55(0.7296)
 H56(0.7858) H57(0.7847) H59(0.8725) H60(0.8726) H61(0.8739) H62(0.8756)
 H63(0.8681) H65(0.8027) H66(0.8174) H67(0.9004) H68(0.9678) H69(0.9559)
 H70A(0.9242) H70B(0.9548) H72(0.8794) H73(0.9099) H74(0.9981) H75(1.0537)
 H76(1.0235) H78(0.9278) H79(0.9873) H80(1.0664) H81(1.0842) H82(1.0224)
 H84(0.8215) H85(0.8787) H86(0.9682) H87(1.0042) H88(0.9471) H90(0.861)
 H91(0.8895) H92(0.915) H93(0.9067) H94(0.8784) H95A(0.7624) H95B(0.7734)
 H97(0.7416) H98(0.7524) H99(0.7667) H100(0.7643) H101(0.7506) H103(0.6758)
 H104(0.591) H105(0.538) H106(0.5588) H107(0.6426) H111(0.3034) H112(0.3217)
 H114(0.1799) H115(0.1624) H118(0.3242) H119(0.3573) H121(0.2199) H122(0.188)
 H12A(0.3552) H12B(0.3645) H12C(0.3837) H127(0.1774) H128(0.1472) H130(0.0738)
 H131(0.1045) H134(0.0819) H135(0.0435) H137(0.0061) H138(0.0472) H13A(0.0272)
 H13B(-0.0267) H13C(-0.0273) H141(0.2097) H142(0.2056) H143(0.233) H144(0.2814)
 H145(0.2878) H147(0.2957) H148(0.2954) H149(0.2451) H150(0.2016) H151(0.1995)
 H15A(0.3258) H15B(0.339) H154(0.3993) H155(0.4818) H156(0.5158) H157(0.4655)
 H158(0.3813) H160(0.3612) H161(0.3692) H162(0.3361) H163(0.2881) H164(0.2757)
 H166(0.3292) H167(0.3942) H168(0.4256) H169(0.3828) H170(0.3187) H172(0.3648)
 H173(0.3958) H174(0.3439) H175(0.2609) H176(0.2299) H17Q(0.3458) H17C(0.3966)
 H17D(0.3678) H17E(0.2883) H17F(0.2376) H17A(0.2203) H17B(0.2241) H179(0.1568)
 H180(0.0932) H181(0.0047) H182(-0.0201) H183(0.044) H185(0.1528) H186(0.137)
 H187(0.1169) H188(0.104) H189(0.118) H191(0.1016) H192(0.0686) H193(-0.019)
 H194(-0.0769) H195(-0.0457) H197(-0.037) H198(-0.0941) H199(-0.077)
 H200(0.0003) H201(0.0563) H20A(0.0512) H20B(0.0196) H204(0.1272) H205(0.1253)
 H206(0.0965) H207(0.0629) H208(0.0683) H210(0.0142) H211(0.0022) H212(0.0731)
 H213(0.1592) H214(0.173) H1(0.6905) H2(0.9078) H3(0.2982) H4A(0.0661)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
B1 B 0.22506(9) 0.31261(7) 0.42548(9) 0.110 Uani 1 1 d DU . .
C1 C 0.5879(2) 0.38881(15) 0.7692(2) 0.035 Uani 1 1 d U . .
C2 C 0.6363(3) 0.39678(17) 0.7615(2) 0.042 Uani 1 1 d U . .
C3 C 0.6994(3) 0.40290(18) 0.7516(3) 0.047 Uani 1 1 d U . .
C4 C 0.7253(4) 0.3912(2) 0.7043(3) 0.068 Uani 1 1 d U . .
H4 H 0.7007 0.3812 0.6770 0.082 Uiso 1 1 calc R . .
C5 C 0.7846(4) 0.3938(3) 0.6973(3) 0.073 Uani 1 1 d U . .
H5 H 0.8012 0.3845 0.6654 0.088 Uiso 1 1 calc R . .
C6 C 0.8230(3) 0.4098(2) 0.7349(3) 0.057 Uani 1 1 d U . .
C7 C 0.7978(4) 0.4238(2) 0.7801(3) 0.070 Uani 1 1 d U . .
H7 H 0.8217 0.4363 0.8057 0.084 Uiso 1 1 calc R . .
C8 C 0.7376(4) 0.4193(2) 0.7876(3) 0.069 Uani 1 1 d U . .
H8 H 0.7212 0.4281 0.8198 0.083 Uiso 1 1 calc R . .
C9 C 0.9313(4) 0.4163(2) 0.7588(4) 0.073 Uani 1 1 d U . .
C10 C 0.9927(4) 0.4139(3) 0.7374(4) 0.079 Uani 1 1 d U . .
C11 C 1.0065(5) 0.4231(3) 0.6887(4) 0.089 Uani 1 1 d U . .
H11 H 0.9751 0.4316 0.6662 0.107 Uiso 1 1 calc R . .
C12 C 1.0666(3) 0.4212(3) 0.6668(5) 0.108 Uani 1 1 d U . .
H12 H 1.0766 0.4286 0.6320 0.129 Uiso 1 1 calc RD . .
C13 C 1.1076(3) 0.4071(3) 0.7039(3) 0.112 Uani 1 1 d DU . .
C14 C 1.0971(5) 0.3968(3) 0.7518(5) 0.105 Uani 1 1 d U . .
H14 H 1.1285 0.3866 0.7729 0.126 Uiso 1 1 calc R . .
C15 C 1.0366(5) 0.4007(3) 0.7740(5) 0.098 Uani 1 1 d U . .
H15 H 1.0276 0.3949 0.8096 0.118 Uiso 1 1 calc R . .
C16 C 1.1796(3) 0.4166(2) 0.63663(17) 0.144 Uani 1 1 d DU . .
H16A H 1.1532 0.4024 0.6127 0.173 Uiso 1 1 calc RD . .
H16B H 1.2214 0.4120 0.6270 0.173 Uiso 1 1 calc R . .
H16C H 1.1709 0.4440 0.6339 0.173 Uiso 1 1 calc R . .
C17 C 0.4562(2) 0.35950(14) 0.8053(2) 0.032 Uani 1 1 d U . .
C18 C 0.4095(2) 0.34724(16) 0.8193(2) 0.039 Uani 1 1 d U . .
C19 C 0.3524(2) 0.33357(16) 0.8377(2) 0.038 Uani 1 1 d U . .
C20 C 0.3450(3) 0.29922(17) 0.8651(2) 0.042 Uani 1 1 d U . .
H20 H 0.3791 0.2841 0.8732 0.050 Uiso 1 1 calc R . .
C21 C 0.2899(3) 0.28691(18) 0.8805(2) 0.045 Uani 1 1 d U . .
H21 H 0.2864 0.2629 0.8976 0.054 Uiso 1 1 calc R . .
C22 C 0.2390(3) 0.30876(17) 0.8716(2) 0.040 Uani 1 1 d U . .
C23 C 0.2451(3) 0.3434(2) 0.8461(3) 0.053 Uani 1 1 d U . .
H23 H 0.2110 0.3590 0.8395 0.063 Uiso 1 1 calc R . .
C24 C 0.3007(3) 0.3553(2) 0.8301(3) 0.053 Uani 1 1 d U . .
H24 H 0.3042 0.3794 0.8131 0.063 Uiso 1 1 calc R . .
C25 C 0.1283(3) 0.31135(19) 0.8844(3) 0.049 Uani 1 1 d U . .
C26 C 0.0774(3) 0.29149(19) 0.9105(2) 0.046 Uani 1 1 d U . .
C27 C 0.0795(3) 0.2566(2) 0.9365(3) 0.053 Uani 1 1 d U . .
H27 H 0.1161 0.2429 0.9379 0.064 Uiso 1 1 calc R . .
C28 C 0.0286(3) 0.2411(2) 0.9609(3) 0.054 Uani 1 1 d U . .
H28 H 0.0307 0.2176 0.9794 0.064 Uiso 1 1 calc R . .
C29 C -0.0246(3) 0.2613(2) 0.9571(3) 0.054 Uani 1 1 d U . .
C30 C -0.0281(3) 0.2963(2) 0.9313(3) 0.053 Uani 1 1 d U . .
H30 H -0.0647 0.3100 0.9297 0.064 Uiso 1 1 calc R . .
C31 C 0.0228(3) 0.3108(2) 0.9082(3) 0.050 Uani 1 1 d U . .
H31 H 0.0205 0.3345 0.8902 0.060 Uiso 1 1 calc R . .
C32 C -0.0794(4) 0.2143(3) 0.9987(4) 0.088 Uani 1 1 d U . .
H32A H -0.0807 0.1953 0.9703 0.105 Uiso 1 1 d R . .
H32B H -0.1148 0.2114 1.0209 0.105 Uiso 1 1 d R . .
H32C H -0.0433 0.2103 1.0200 0.105 Uiso 1 1 d R . .
C33 C 0.5198(3) 0.37901(19) 0.6008(3) 0.052 Uani 1 1 d U . .
C34 C 0.5023(4) 0.3703(3) 0.5512(3) 0.073 Uani 1 1 d U . .
H34 H 0.4699 0.3532 0.5453 0.087 Uiso 1 1 calc R . .
C35 C 0.5334(5) 0.3872(3) 0.5069(4) 0.091 Uani 1 1 d U . .
H35 H 0.5201 0.3818 0.4721 0.109 Uiso 1 1 calc R . .
C36 C 0.5795(5) 0.4099(3) 0.5141(4) 0.086 Uani 1 1 d U . .
H36 H 0.6000 0.4195 0.4842 0.103 Uiso 1 1 calc R . .
C37 C 0.5995(5) 0.4203(3) 0.5649(4) 0.088 Uani 1 1 d U . .
H37 H 0.6326 0.4370 0.5698 0.105 Uiso 1 1 calc R . .
C38 C 0.5678(4) 0.4047(2) 0.6083(3) 0.072 Uani 1 1 d U . .
H38 H 0.5793 0.4116 0.6431 0.086 Uiso 1 1 calc R . .
C39 C 0.4163(3) 0.3409(2) 0.6406(3) 0.054 Uani 1 1 d U . .
C40 C 0.3771(5) 0.3685(3) 0.6264(5) 0.102 Uani 1 1 d U . .
H40 H 0.3889 0.3945 0.6250 0.122 Uiso 1 1 calc R . .
C41 C 0.3140(4) 0.3569(3) 0.6128(5) 0.119 Uani 1 1 d U . .
H41 H 0.2844 0.3751 0.6032 0.143 Uiso 1 1 calc RD . .
C42 C 0.3020(6) 0.3194(4) 0.6150(5) 0.113 Uani 1 1 d U . .
H42 H 0.2615 0.3121 0.6095 0.135 Uiso 1 1 calc R . .
C43 C 0.3388(5) 0.2925(3) 0.6235(4) 0.095 Uani 1 1 d U . .
H43 H 0.3266 0.2665 0.6229 0.114 Uiso 1 1 calc R . .
C44 C 0.3985(4) 0.3029(3) 0.6340(4) 0.081 Uani 1 1 d U . .
H44 H 0.4278 0.2833 0.6367 0.097 Uiso 1 1 calc R . .
C45 C 0.5365(3) 0.31351(17) 0.6591(2) 0.040 Uani 1 1 d U . .
H45A H 0.5765 0.3202 0.6454 0.048 Uiso 1 1 calc R . .
H45B H 0.5184 0.2946 0.6348 0.048 Uiso 1 1 calc R . .
C46 C 0.6174(2) 0.26682(16) 0.7185(2) 0.038 Uani 1 1 d U . .
C47 C 0.6654(3) 0.2876(2) 0.7024(3) 0.057 Uani 1 1 d U . .
H47 H 0.6597 0.3134 0.6917 0.068 Uiso 1 1 calc R . .
C48 C 0.7233(3) 0.2718(2) 0.7011(3) 0.062 Uani 1 1 d U . .
H48 H 0.7561 0.2867 0.6894 0.074 Uiso 1 1 calc R . .
C49 C 0.7319(3) 0.2351(2) 0.7169(3) 0.054 Uani 1 1 d U . .
H49 H 0.7705 0.2238 0.7148 0.065 Uiso 1 1 calc R . .
C50 C 0.6838(3) 0.2142(2) 0.7361(3) 0.064 Uani 1 1 d U . .
H50 H 0.6897 0.1890 0.7490 0.077 Uiso 1 1 calc R . .
C51 C 0.6271(3) 0.23041(19) 0.7362(3) 0.055 Uani 1 1 d U . .
H51 H 0.5943 0.2159 0.7488 0.066 Uiso 1 1 calc R . .
C52 C 0.4902(2) 0.25352(16) 0.7248(2) 0.037 Uani 1 1 d U . .
C53 C 0.4923(3) 0.22175(18) 0.6923(3) 0.051 Uani 1 1 d U . .
H53 H 0.5252 0.2186 0.6693 0.061 Uiso 1 1 calc R . .
C54 C 0.4482(3) 0.1950(2) 0.6926(3) 0.056 Uani 1 1 d U . .
H54 H 0.4495 0.1741 0.6688 0.067 Uiso 1 1 calc R . .
C55 C 0.4006(3) 0.1984(2) 0.7285(3) 0.059 Uani 1 1 d U . .
H55 H 0.3702 0.1795 0.7296 0.071 Uiso 1 1 calc R . .
C56 C 0.3985(4) 0.2295(2) 0.7620(3) 0.069 Uani 1 1 d U . .
H56 H 0.3663 0.2322 0.7858 0.083 Uiso 1 1 calc R . .
C57 C 0.4427(3) 0.2564(2) 0.7608(3) 0.058 Uani 1 1 d U . .
H57 H 0.4415 0.2773 0.7847 0.070 Uiso 1 1 calc R . .
C58 C 0.5718(3) 0.25384(16) 0.8722(2) 0.038 Uani 1 1 d U . .
C59 C 0.6164(4) 0.2280(2) 0.8725(4) 0.072 Uani 1 1 d U . .
H59 H 0.6567 0.2366 0.8725 0.087 Uiso 1 1 calc R . .
C60 C 0.6044(4) 0.1881(3) 0.8728(4) 0.085 Uani 1 1 d U . .
H60 H 0.6364 0.1702 0.8726 0.102 Uiso 1 1 calc R . .
C61 C 0.5462(4) 0.1757(2) 0.8735(3) 0.072 Uani 1 1 d U . .
H61 H 0.5374 0.1491 0.8739 0.086 Uiso 1 1 calc R . .
C62 C 0.5025(4) 0.2013(2) 0.8736(3) 0.073 Uani 1 1 d U . .
H62 H 0.4622 0.1929 0.8756 0.088 Uiso 1 1 calc R . .
C63 C 0.5148(4) 0.2406(2) 0.8709(3) 0.067 Uani 1 1 d U . .
H63 H 0.4827 0.2582 0.8681 0.081 Uiso 1 1 calc R . .
C64 C 0.6632(2) 0.31081(16) 0.8778(2) 0.038 Uani 1 1 d U . .
C65 C 0.6997(3) 0.32252(18) 0.8364(3) 0.048 Uani 1 1 d U . .
H65 H 0.6829 0.3273 0.8027 0.057 Uiso 1 1 calc R . .
C66 C 0.7614(3) 0.3271(2) 0.8450(3) 0.064 Uani 1 1 d U . .
H66 H 0.7868 0.3355 0.8174 0.076 Uiso 1 1 calc R . .
C67 C 0.7844(3) 0.3193(2) 0.8946(3) 0.059 Uani 1 1 d U . .
H67 H 0.8263 0.3214 0.9004 0.071 Uiso 1 1 calc R . .
C68 C 0.7494(3) 0.3089(2) 0.9340(3) 0.060 Uani 1 1 d U . .
H68 H 0.7665 0.3050 0.9678 0.072 Uiso 1 1 calc R . .
C69 C 0.6892(3) 0.30374(18) 0.9274(2) 0.047 Uani 1 1 d U . .
H69 H 0.6652 0.2955 0.9559 0.056 Uiso 1 1 calc R . .
C70 C 0.5461(2) 0.32456(14) 0.92261(19) 0.029 Uani 1 1 d U . .
H70A H 0.5050 0.3143 0.9242 0.035 Uiso 1 1 calc R . .
H70B H 0.5677 0.3163 0.9548 0.035 Uiso 1 1 calc R . .
C71 C 0.6147(2) 0.39028(14) 0.9483(2) 0.030 Uani 1 1 d U . .
C72 C 0.6565(2) 0.40586(15) 0.9151(2) 0.034 Uani 1 1 d U . .
H72 H 0.6461 0.4108 0.8794 0.041 Uiso 1 1 calc R . .
C73 C 0.7142(3) 0.41448(17) 0.9332(2) 0.044 Uani 1 1 d U . .
H73 H 0.7430 0.4249 0.9099 0.053 Uiso 1 1 calc R . .
C74 C 0.7290(3) 0.40767(17) 0.9852(2) 0.043 Uani 1 1 d U . .
H74 H 0.7677 0.4142 0.9981 0.052 Uiso 1 1 calc R . .
C75 C 0.6883(3) 0.39159(17) 1.0180(2) 0.042 Uani 1 1 d U . .
H75 H 0.6990 0.3869 1.0537 0.050 Uiso 1 1 calc R . .
C76 C 0.6310(2) 0.38187(15) 1.0005(2) 0.032 Uani 1 1 d U . .
H76 H 0.6035 0.3698 1.0235 0.039 Uiso 1 1 calc R . .
C77 C 0.4862(2) 0.38603(14) 0.96997(19) 0.028 Uani 1 1 d U . .
C78 C 0.4293(2) 0.37081(15) 0.9599(2) 0.036 Uani 1 1 d U . .
H78 H 0.4224 0.3576 0.9278 0.043 Uiso 1 1 calc R . .
C79 C 0.3834(3) 0.37443(17) 0.9950(2) 0.044 Uani 1 1 d U . .
H79 H 0.3454 0.3636 0.9873 0.053 Uiso 1 1 calc R . .
C80 C 0.3925(3) 0.39385(18) 1.0417(2) 0.046 Uani 1 1 d U . .
H80 H 0.3610 0.3961 1.0664 0.055 Uiso 1 1 calc R . .
C81 C 0.4484(3) 0.41028(17) 1.0523(2) 0.045 Uani 1 1 d U . .
H81 H 0.4551 0.4238 1.0842 0.054 Uiso 1 1 calc R . .
C82 C 0.4936(2) 0.40658(15) 1.0157(2) 0.035 Uani 1 1 d U . .
H82 H 0.5310 0.4186 1.0224 0.042 Uiso 1 1 calc R . .
C83 C 0.5651(2) 0.48462(15) 0.8791(2) 0.035 Uani 1 1 d U . .
C84 C 0.6181(2) 0.49868(16) 0.8585(2) 0.039 Uani 1 1 d U . .
H84 H 0.6241 0.4995 0.8215 0.047 Uiso 1 1 calc R . .
C85 C 0.6620(3) 0.51138(18) 0.8928(3) 0.047 Uani 1 1 d U . .
H85 H 0.6980 0.5214 0.8787 0.057 Uiso 1 1 calc R . .
C86 C 0.6556(3) 0.51012(18) 0.9457(3) 0.050 Uani 1 1 d U . .
H86 H 0.6874 0.5180 0.9682 0.060 Uiso 1 1 calc R . .
C87 C 0.6012(3) 0.49693(18) 0.9672(3) 0.047 Uani 1 1 d U . .
H87 H 0.5953 0.4965 1.0042 0.057 Uiso 1 1 calc R . .
C88 C 0.5569(3) 0.48477(16) 0.9332(2) 0.038 Uani 1 1 d U . .
H88 H 0.5199 0.4763 0.9471 0.045 Uiso 1 1 calc R . .
C89 C 0.4382(2) 0.48365(16) 0.8652(2) 0.036 Uani 1 1 d U . .
C90 C 0.4342(3) 0.52326(17) 0.8698(2) 0.043 Uani 1 1 d U . .
H90 H 0.4673 0.5389 0.8610 0.052 Uiso 1 1 calc R . .
C91 C 0.3810(3) 0.5399(2) 0.8875(3) 0.052 Uani 1 1 d U . .
H91 H 0.3773 0.5669 0.8895 0.062 Uiso 1 1 calc R . .
C92 C 0.3352(3) 0.5172(2) 0.9017(3) 0.059 Uani 1 1 d U . .
H92 H 0.2997 0.5285 0.9150 0.070 Uiso 1 1 calc R . .
C93 C 0.3385(3) 0.4781(2) 0.8975(3) 0.054 Uani 1 1 d U . .
H93 H 0.3049 0.4628 0.9067 0.065 Uiso 1 1 calc R . .
C94 C 0.3902(3) 0.46090(19) 0.8801(2) 0.046 Uani 1 1 d U . .
H94 H 0.3931 0.4338 0.8784 0.055 Uiso 1 1 calc R . .
C95 C 0.5122(2) 0.48235(15) 0.7736(2) 0.035 Uani 1 1 d U . .
H95A H 0.5545 0.4829 0.7624 0.042 Uiso 1 1 calc R . .
H95B H 0.4967 0.5089 0.7734 0.042 Uiso 1 1 calc R . .
C96 C 0.3905(3) 0.46239(18) 0.7437(2) 0.049 Uani 1 1 d U . .
C97 C 0.3479(4) 0.4328(3) 0.7455(3) 0.071 Uani 1 1 d U . .
H97 H 0.3607 0.4071 0.7416 0.085 Uiso 1 1 calc R . .
C98 C 0.2887(4) 0.4404(3) 0.7528(4) 0.088 Uani 1 1 d U . .
H98 H 0.2605 0.4201 0.7524 0.106 Uiso 1 1 calc R . .
C99 C 0.2700(3) 0.4770(3) 0.7605(3) 0.087 Uani 1 1 d U . .
H99 H 0.2288 0.4820 0.7667 0.104 Uiso 1 1 calc RD . .
C100 C 0.3097(4) 0.5067(3) 0.7593(3) 0.070 Uani 1 1 d U . .
H100 H 0.2958 0.5321 0.7643 0.084 Uiso 1 1 calc R . .
C101 C 0.3692(3) 0.5002(2) 0.7512(3) 0.058 Uani 1 1 d U . .
H101 H 0.3964 0.5211 0.7506 0.070 Uiso 1 1 calc R . .
C102 C 0.4745(3) 0.4761(2) 0.6651(3) 0.056 Uani 1 1 d U . .
C103 C 0.5303(4) 0.4931(3) 0.6516(4) 0.082 Uani 1 1 d U . .
H103 H 0.5628 0.4925 0.6758 0.098 Uiso 1 1 calc R . .
C104 C 0.5369(5) 0.5108(3) 0.6016(4) 0.094 Uani 1 1 d U . .
H104 H 0.5744 0.5210 0.5910 0.113 Uiso 1 1 calc R . .
C105 C 0.4900(5) 0.5127(3) 0.5706(5) 0.103 Uani 1 1 d U . .
H105 H 0.4944 0.5257 0.5380 0.123 Uiso 1 1 calc R . .
C106 C 0.4294(5) 0.4958(3) 0.5828(4) 0.098 Uani 1 1 d U . .
H106 H 0.3967 0.4969 0.5588 0.118 Uiso 1 1 calc R . .
C107 C 0.4253(5) 0.4787(3) 0.6317(4) 0.086 Uani 1 1 d U . .
H107 H 0.3880 0.4684 0.6426 0.104 Uiso 1 1 calc R . .
C108 C 0.1055(3) 0.37112(17) 0.2086(2) 0.043 Uani 1 1 d U . .
C109 C 0.1553(3) 0.37852(16) 0.2185(2) 0.039 Uani 1 1 d U . .
C110 C 0.2172(3) 0.38469(17) 0.2304(2) 0.042 Uani 1 1 d U . .
C111 C 0.2432(3) 0.37261(19) 0.2779(3) 0.049 Uani 1 1 d U . .
H111 H 0.2187 0.3605 0.3034 0.058 Uiso 1 1 calc R . .
C112 C 0.3043(3) 0.37791(19) 0.2889(3) 0.049 Uani 1 1 d U . .
H112 H 0.3205 0.3697 0.3217 0.059 Uiso 1 1 calc R . .
C113 C 0.3414(3) 0.39542(17) 0.2512(2) 0.044 Uani 1 1 d U . .
C114 C 0.3168(3) 0.4077(2) 0.2053(3) 0.054 Uani 1 1 d U . .
H114 H 0.3413 0.4200 0.1799 0.065 Uiso 1 1 calc R . .
C115 C 0.2560(3) 0.4026(2) 0.1949(3) 0.055 Uani 1 1 d U . .
H115 H 0.2402 0.4116 0.1624 0.066 Uiso 1 1 calc R . .
C116 C 0.4493(3) 0.40328(18) 0.2303(3) 0.047 Uani 1 1 d U . .
C117 C 0.5096(3) 0.40329(17) 0.2534(2) 0.043 Uani 1 1 d U . .
C118 C 0.5223(3) 0.41691(19) 0.3030(3) 0.050 Uani 1 1 d U . .
H118 H 0.4909 0.4265 0.3242 0.060 Uiso 1 1 calc R . .
C119 C 0.5810(3) 0.4168(2) 0.3228(3) 0.057 Uani 1 1 d U . .
H119 H 0.5893 0.4260 0.3573 0.068 Uiso 1 1 calc R . .
C120 C 0.6267(3) 0.4033(2) 0.2914(2) 0.056 Uani 1 1 d DU . .
C121 C 0.6142(3) 0.3892(2) 0.2411(3) 0.056 Uani 1 1 d U . .
H121 H 0.6456 0.3796 0.2199 0.067 Uiso 1 1 calc R . .
C122 C 0.5562(3) 0.38919(18) 0.2222(3) 0.049 Uani 1 1 d U . .
H122 H 0.5478 0.3796 0.1880 0.059 Uiso 1 1 calc R . .
C123 C 0.6999(3) 0.4180(3) 0.3564(3) 0.087 Uani 1 1 d DU . .
H12A H 0.6926 0.4456 0.3552 0.105 Uiso 1 1 d R . .
H12B H 0.7421 0.4132 0.3645 0.105 Uiso 1 1 d R . .
H12C H 0.6749 0.4064 0.3837 0.105 Uiso 1 1 d R . .
C124 C -0.0333(3) 0.35806(16) 0.1785(2) 0.039 Uani 1 1 d U . .
C125 C -0.0826(3) 0.34777(17) 0.1640(2) 0.041 Uani 1 1 d U . .
C126 C -0.1407(3) 0.33560(16) 0.1456(2) 0.040 Uani 1 1 d U . .
C127 C -0.1916(3) 0.35665(19) 0.1568(2) 0.047 Uani 1 1 d U . .
H127 H -0.1882 0.3792 0.1774 0.056 Uiso 1 1 calc R . .
C128 C -0.2476(3) 0.34527(19) 0.1383(2) 0.047 Uani 1 1 d U . .
H128 H -0.2821 0.3596 0.1472 0.056 Uiso 1 1 calc R . .
C129 C -0.2530(3) 0.31289(18) 0.1067(2) 0.043 Uani 1 1 d U . .
C130 C -0.2018(3) 0.29239(18) 0.0951(2) 0.044 Uani 1 1 d U . .
H130 H -0.2050 0.2701 0.0738 0.053 Uiso 1 1 calc R . .
C131 C -0.1458(3) 0.30351(16) 0.1136(2) 0.039 Uani 1 1 d U . .
H131 H -0.1112 0.2892 0.1045 0.047 Uiso 1 1 calc R . .
C132 C -0.3639(3) 0.31199(19) 0.0944(3) 0.049 Uani 1 1 d U . .
C133 C -0.4130(3) 0.28966(19) 0.0683(2) 0.048 Uani 1 1 d U . .
C134 C -0.4692(3) 0.3061(2) 0.0670(2) 0.051 Uani 1 1 d U . .
H134 H -0.4751 0.3307 0.0819 0.061 Uiso 1 1 calc R . .
C135 C -0.5182(3) 0.2864(2) 0.0436(2) 0.050 Uani 1 1 d U . .
H135 H -0.5568 0.2978 0.0435 0.060 Uiso 1 1 calc R . .
C136 C -0.5103(3) 0.2519(2) 0.0216(3) 0.058 Uani 1 1 d U . .
C137 C -0.4545(3) 0.2354(2) 0.0223(3) 0.063 Uani 1 1 d U . .
H137 H -0.4489 0.2112 0.0061 0.076 Uiso 1 1 calc R . .
C138 C -0.4065(3) 0.2533(2) 0.0460(3) 0.061 Uani 1 1 d U . .
H138 H -0.3688 0.2409 0.0472 0.073 Uiso 1 1 calc R . .
C139 C -0.6109(4) 0.2460(3) -0.0076(4) 0.085 Uani 1 1 d U . .
H13A H -0.6278 0.2510 0.0272 0.101 Uiso 1 1 d R . .
H13B H -0.6370 0.2281 -0.0267 0.101 Uiso 1 1 d R . .
H13C H -0.6080 0.2700 -0.0273 0.101 Uiso 1 1 d R . .
C140 C 0.1223(3) 0.25092(18) 0.2496(2) 0.044 Uani 1 1 d U . .
C141 C 0.1296(3) 0.2165(2) 0.2246(3) 0.059 Uani 1 1 d U . .
H141 H 0.0958 0.2041 0.2097 0.071 Uiso 1 1 calc R . .
C142 C 0.1849(4) 0.1994(2) 0.2207(3) 0.070 Uani 1 1 d U . .
H142 H 0.1887 0.1747 0.2056 0.084 Uiso 1 1 calc R . .
C143 C 0.2349(4) 0.2188(2) 0.2391(3) 0.069 Uani 1 1 d U . .
H143 H 0.2736 0.2086 0.2330 0.083 Uiso 1 1 calc R . .
C144 C 0.2289(3) 0.2521(2) 0.2658(3) 0.064 Uani 1 1 d U . .
H144 H 0.2630 0.2638 0.2814 0.077 Uiso 1 1 calc R . .
C145 C 0.1728(3) 0.2694(2) 0.2706(3) 0.060 Uani 1 1 d U . .
H145 H 0.1689 0.2934 0.2878 0.072 Uiso 1 1 calc R . .
C146 C -0.0086(2) 0.24281(16) 0.2478(2) 0.037 Uani 1 1 d U . .
C147 C -0.0055(3) 0.20763(17) 0.2765(2) 0.044 Uani 1 1 d U . .
H147 H 0.0294 0.2007 0.2957 0.052 Uiso 1 1 calc R . .
C148 C -0.0555(3) 0.18384(19) 0.2754(3) 0.054 Uani 1 1 d U . .
H148 H -0.0552 0.1609 0.2954 0.065 Uiso 1 1 calc R . .
C149 C -0.1036(3) 0.19259(19) 0.2469(3) 0.052 Uani 1 1 d U . .
H149 H -0.1358 0.1749 0.2451 0.063 Uiso 1 1 calc R . .
C150 C -0.1078(3) 0.22673(19) 0.2198(3) 0.051 Uani 1 1 d U . .
H150 H -0.1436 0.2333 0.2016 0.061 Uiso 1 1 calc R . .
C151 C -0.0592(3) 0.25131(18) 0.2195(2) 0.044 Uani 1 1 d U . .
H151 H -0.0610 0.2742 0.1995 0.053 Uiso 1 1 calc R . .
C152 C 0.0471(3) 0.29774(18) 0.3140(2) 0.044 Uani 1 1 d U . .
H15A H 0.0873 0.3061 0.3258 0.053 Uiso 1 1 calc R . .
H15B H 0.0327 0.2781 0.3390 0.053 Uiso 1 1 calc R . .
C153 C 0.0027(3) 0.3568(2) 0.3813(3) 0.057 Uani 1 1 d U . .
C154 C 0.0547(4) 0.3519(2) 0.4115(3) 0.069 Uani 1 1 d U . .
H154 H 0.0875 0.3373 0.3993 0.083 Uiso 1 1 calc R . .
C155 C 0.0555(4) 0.3701(3) 0.4615(4) 0.081 Uani 1 1 d U . .
H155 H 0.0913 0.3694 0.4818 0.097 Uiso 1 1 calc R . .
C156 C 0.0097(5) 0.3874(3) 0.4802(4) 0.099 Uani 1 1 d U . .
H156 H 0.0113 0.3956 0.5158 0.119 Uiso 1 1 calc R . .
C157 C -0.0413(5) 0.3949(3) 0.4522(4) 0.103 Uani 1 1 d U . .
H157 H -0.0726 0.4105 0.4655 0.123 Uiso 1 1 calc R . .
C158 C -0.0442(4) 0.3776(2) 0.4017(4) 0.092 Uani 1 1 d U . .
H158 H -0.0796 0.3805 0.3813 0.110 Uiso 1 1 calc RD . .
C159 C -0.0792(3) 0.31868(18) 0.3170(2) 0.048 Uani 1 1 d U . .
C160 C -0.0932(3) 0.2859(2) 0.3455(3) 0.057 Uani 1 1 d U . .
H160 H -0.0620 0.2714 0.3612 0.068 Uiso 1 1 calc R . .
C161 C -0.1515(3) 0.2742(2) 0.3512(3) 0.065 Uani 1 1 d U . .
H161 H -0.1604 0.2511 0.3692 0.079 Uiso 1 1 calc R . .
C162 C -0.1968(4) 0.2963(3) 0.3307(3) 0.074 Uani 1 1 d U . .
H162 H -0.2372 0.2888 0.3361 0.089 Uiso 1 1 calc R . .
C163 C -0.1852(4) 0.3290(3) 0.3025(3) 0.073 Uani 1 1 d U . .
H163 H -0.2172 0.3437 0.2881 0.087 Uiso 1 1 calc R . .
C164 C -0.1263(3) 0.3405(2) 0.2953(3) 0.057 Uani 1 1 d U . .
H164 H -0.1178 0.3630 0.2757 0.068 Uiso 1 1 calc R . .
C165 C 0.0781(3) 0.45075(19) 0.3206(3) 0.053 Uani 1 1 d U A .
C166 C 0.1131(3) 0.4225(2) 0.3416(3) 0.054 Uani 1 1 d U . .
H166 H 0.1086 0.3970 0.3292 0.065 Uiso 1 1 calc R . .
C167 C 0.1542(4) 0.4300(2) 0.3797(3) 0.069 Uani 1 1 d U . .
H167 H 0.1766 0.4094 0.3942 0.083 Uiso 1 1 calc R . .
C168 C 0.1641(4) 0.4655(3) 0.3975(4) 0.082 Uani 1 1 d U . .
H168 H 0.1912 0.4702 0.4256 0.098 Uiso 1 1 calc R . .
C169 C 0.1328(4) 0.4952(3) 0.3732(4) 0.089 Uani 1 1 d U . .
H169 H 0.1415 0.5209 0.3828 0.106 Uiso 1 1 calc R . .
C170 C 0.0889(4) 0.4879(3) 0.3346(4) 0.078 Uani 1 1 d U . .
H170 H 0.0672 0.5083 0.3187 0.094 Uiso 1 1 calc R . .
C171 C -0.0474(2) 0.45580(15) 0.2944(2) 0.056 Uani 0.79 1 d PGU A 1
C172 C -0.0551(3) 0.4723(2) 0.3437(2) 0.079 Uani 0.79 1 d PGU A 1
H172 H -0.0213 0.4784 0.3648 0.094 Uiso 0.79 1 calc PR A 1
C173 C -0.1123(3) 0.4797(3) 0.3621(3) 0.100 Uani 0.79 1 d PGU A 1
H173 H -0.1176 0.4910 0.3958 0.120 Uiso 0.79 1 calc PR A 1
C174 C -0.1619(2) 0.4707(2) 0.3313(3) 0.089 Uani 0.79 1 d PGU A 1
H174 H -0.2010 0.4758 0.3439 0.107 Uiso 0.79 1 calc PR A 1
C175 C -0.1542(2) 0.4542(2) 0.2820(3) 0.081 Uani 0.79 1 d PGU A 1
H175 H -0.1881 0.4481 0.2609 0.097 Uiso 0.79 1 calc PR A 1
C176 C -0.0970(2) 0.44679(19) 0.2636(2) 0.066 Uani 0.79 1 d PGU A 1
H176 H -0.0917 0.4355 0.2299 0.079 Uiso 0.79 1 calc PR A 1
O1 O 0.9235(3) 0.42223(19) 0.8057(3) 0.090 Uani 1 1 d U . .
C17A C -0.0488(5) 0.4617(3) 0.2869(5) 0.056 Uani 0.21 1 d PGU A 2
C17B C -0.0608(5) 0.4432(4) 0.3342(5) 0.071 Uani 0.21 1 d PGU A 2
H17Q H -0.0358 0.4230 0.3458 0.085 Uiso 0.21 1 calc PRD A 2
C17C C -0.1094(5) 0.4544(7) 0.3643(4) 0.076 Uani 0.21 1 d PGU A 2
H17C H -0.1176 0.4418 0.3966 0.091 Uiso 0.21 1 calc PR A 2
C17D C -0.1461(6) 0.4840(7) 0.3472(5) 0.077 Uani 0.21 1 d PGU A 2
H17D H -0.1793 0.4917 0.3678 0.093 Uiso 0.21 1 calc PR A 2
C17E C -0.1341(7) 0.5025(5) 0.3000(7) 0.069 Uani 0.21 1 d PGU A 2
H17E H -0.1592 0.5227 0.2883 0.083 Uiso 0.21 1 calc PR A 2
C17F C -0.0855(7) 0.4913(4) 0.2698(6) 0.061 Uani 0.21 1 d PGU A 2
H17F H -0.0773 0.5039 0.2376 0.073 Uiso 0.21 1 calc PR A 2
C177 C 0.0464(3) 0.47247(17) 0.2182(2) 0.044 Uani 1 1 d U A .
H17A H 0.0903 0.4762 0.2203 0.053 Uiso 1 1 calc R . .
H17B H 0.0271 0.4975 0.2241 0.053 Uiso 1 1 calc R . .
C178 C 0.0748(3) 0.48034(16) 0.1060(2) 0.042 Uani 1 1 d U A .
C179 C 0.1305(3) 0.49414(18) 0.1207(3) 0.048 Uani 1 1 d U . .
H179 H 0.1419 0.4940 0.1568 0.057 Uiso 1 1 calc R . .
C180 C 0.1701(3) 0.5083(2) 0.0829(3) 0.056 Uani 1 1 d U . .
H180 H 0.2082 0.5178 0.0932 0.067 Uiso 1 1 calc R . .
C181 C 0.1532(3) 0.5085(2) 0.0306(3) 0.057 Uani 1 1 d U . .
H181 H 0.1801 0.5176 0.0047 0.068 Uiso 1 1 calc R . .
C182 C 0.0976(3) 0.49545(19) 0.0158(3) 0.052 Uani 1 1 d U . .
H182 H 0.0858 0.4960 -0.0201 0.063 Uiso 1 1 calc R . .
C183 C 0.0584(3) 0.48129(18) 0.0542(2) 0.047 Uani 1 1 d U . .
H183 H 0.0200 0.4723 0.0440 0.056 Uiso 1 1 calc R . .
C184 C -0.0469(3) 0.47623(18) 0.1382(3) 0.046 Uani 1 1 d U A .
C185 C -0.0564(3) 0.5151(2) 0.1432(3) 0.053 Uani 1 1 d U . .
H185 H -0.0241 0.5313 0.1528 0.064 Uiso 1 1 calc R . .
C186 C -0.1127(3) 0.5308(2) 0.1343(3) 0.067 Uani 1 1 d U . .
H186 H -0.1194 0.5575 0.1370 0.081 Uiso 1 1 calc R . .
C187 C -0.1595(4) 0.5053(3) 0.1211(3) 0.072 Uani 1 1 d U . .
H187 H -0.1988 0.5151 0.1169 0.086 Uiso 1 1 calc R . .
C188 C -0.1502(3) 0.4675(2) 0.1144(3) 0.067 Uani 1 1 d U . .
H188 H -0.1824 0.4515 0.1040 0.081 Uiso 1 1 calc R . .
C189 C -0.0940(3) 0.4518(2) 0.1227(3) 0.061 Uani 1 1 d U . .
H189 H -0.0873 0.4252 0.1180 0.073 Uiso 1 1 calc R . .
C190 C 0.1188(2) 0.38777(16) 0.0311(2) 0.037 Uani 1 1 d U A .
C191 C 0.1627(3) 0.40418(16) 0.0654(2) 0.041 Uani 1 1 d U . .
H191 H 0.1541 0.4080 0.1016 0.050 Uiso 1 1 calc R . .
C192 C 0.2173(3) 0.41433(18) 0.0455(3) 0.049 Uani 1 1 d U . .
H192 H 0.2467 0.4247 0.0686 0.059 Uiso 1 1 calc R . .
C193 C 0.2306(3) 0.41006(19) -0.0061(3) 0.051 Uani 1 1 d U . .
H193 H 0.2685 0.4178 -0.0190 0.061 Uiso 1 1 calc R . .
C194 C 0.1878(3) 0.39402(18) -0.0406(3) 0.048 Uani 1 1 d U . .
H194 H 0.1968 0.3913 -0.0769 0.057 Uiso 1 1 calc R . .
C195 C 0.1340(3) 0.38246(17) -0.0224(2) 0.043 Uani 1 1 d U . .
H195 H 0.1062 0.3707 -0.0457 0.052 Uiso 1 1 calc R . .
C196 C -0.0102(2) 0.38472(16) 0.0144(2) 0.036 Uani 1 1 d U A .
C197 C -0.0048(3) 0.40732(16) -0.0296(2) 0.039 Uani 1 1 d U . .
H197 H 0.0324 0.4192 -0.0370 0.046 Uiso 1 1 calc R . .
C198 C -0.0539(3) 0.41299(17) -0.0638(2) 0.045 Uani 1 1 d U . .
H198 H -0.0498 0.4286 -0.0941 0.054 Uiso 1 1 calc R . .
C199 C -0.1070(3) 0.39604(17) -0.0532(2) 0.044 Uani 1 1 d U . .
H199 H -0.1396 0.3991 -0.0770 0.053 Uiso 1 1 calc R . .
C200 C -0.1145(3) 0.37408(17) -0.0077(2) 0.043 Uani 1 1 d U . .
H200 H -0.1524 0.3634 0.0003 0.051 Uiso 1 1 calc R . .
C201 C -0.0662(2) 0.36799(16) 0.0258(2) 0.039 Uani 1 1 d U . .
H201 H -0.0708 0.3526 0.0563 0.047 Uiso 1 1 calc R . .
C202 C 0.0519(3) 0.32019(16) 0.0530(2) 0.038 Uani 1 1 d U A .
H20A H 0.0107 0.3100 0.0512 0.045 Uiso 1 1 calc R . .
H20B H 0.0723 0.3137 0.0196 0.045 Uiso 1 1 calc R . .
C203 C 0.0814(3) 0.24645(17) 0.0986(2) 0.044 Uani 1 1 d U A .
C204 C 0.0275(3) 0.23109(19) 0.1149(3) 0.053 Uani 1 1 d U . .
H204 H -0.0029 0.2478 0.1272 0.063 Uiso 1 1 calc R . .
C205 C 0.0167(4) 0.1923(2) 0.1139(3) 0.063 Uani 1 1 d U . .
H205 H -0.0204 0.1822 0.1253 0.076 Uiso 1 1 calc R . .
C206 C 0.0609(4) 0.1687(2) 0.0960(3) 0.070 Uani 1 1 d U . .
H206 H 0.0550 0.1418 0.0965 0.084 Uiso 1 1 calc R . .
C207 C 0.1144(4) 0.1834(2) 0.0773(3) 0.070 Uani 1 1 d U . .
H207 H 0.1437 0.1668 0.0629 0.084 Uiso 1 1 calc R . .
C208 C 0.1249(3) 0.2223(2) 0.0797(3) 0.058 Uani 1 1 d U . .
H208 H 0.1621 0.2323 0.0683 0.070 Uiso 1 1 calc R . .
C209 C 0.1715(2) 0.30446(16) 0.0949(2) 0.036 Uani 1 1 d U A .
C210 C 0.1946(3) 0.30457(18) 0.0437(2) 0.046 Uani 1 1 d U . .
H210 H 0.1687 0.3023 0.0142 0.055 Uiso 1 1 calc R . .
C211 C 0.2555(3) 0.3080(2) 0.0368(3) 0.052 Uani 1 1 d U . .
H211 H 0.2714 0.3071 0.0022 0.063 Uiso 1 1 calc R . .
C212 C 0.2935(3) 0.3128(2) 0.0786(3) 0.060 Uani 1 1 d U . .
H212 H 0.3352 0.3159 0.0731 0.072 Uiso 1 1 calc R . .
C213 C 0.2701(3) 0.3131(2) 0.1300(3) 0.055 Uani 1 1 d U . .
H213 H 0.2963 0.3163 0.1592 0.066 Uiso 1 1 calc R . .
C214 C 0.2095(3) 0.30879(18) 0.1383(3) 0.047 Uani 1 1 d U . .
H214 H 0.1939 0.3088 0.1730 0.057 Uiso 1 1 calc R . .
Cu1 Cu 0.49710(4) 0.38951(2) 0.73746(3) 0.035 Uani 1 1 d U . .
Cu2 Cu 0.54486(3) 0.33411(2) 0.79147(3) 0.029 Uani 1 1 d U . .
Cu3 Cu 0.51954(3) 0.39768(2) 0.83769(3) 0.029 Uani 1 1 d U . .
Cu4 Cu 0.05776(3) 0.32260(2) 0.18535(3) 0.035 Uani 1 1 d U A .
Cu5 Cu 0.01754(3) 0.37689(2) 0.24431(3) 0.035 Uani 1 1 d U A .
Cu6 Cu 0.03504(4) 0.39026(2) 0.14597(3) 0.036 Uani 1 1 d U A .
F1 F 0.28319(9) 0.31512(10) 0.40691(13) 0.136 Uani 1 1 d DU . .
F2 F 0.21777(17) 0.27817(7) 0.45136(12) 0.122 Uani 1 1 d DU . .
F3 F 0.18554(14) 0.31461(11) 0.38348(11) 0.158 Uani 1 1 d DU . .
F4 F 0.21425(18) 0.34242(9) 0.45989(13) 0.142 Uani 1 1 d DU . .
N1 N 0.8860(3) 0.41097(18) 0.7236(3) 0.065 Uani 1 1 d U . .
H1 H 0.8963 0.4080 0.6905 0.078 Uiso 1 1 calc R . .
N2 N 0.1835(2) 0.29468(16) 0.8904(2) 0.048 Uani 1 1 d U . .
H2 H 0.1847 0.2729 0.9078 0.057 Uiso 1 1 calc R . .
N3 N 0.4024(2) 0.39887(15) 0.2645(2) 0.048 Uani 1 1 d U . .
H3 H 0.4114 0.3981 0.2982 0.058 Uiso 1 1 calc R . .
N4 N -0.3073(2) 0.29852(16) 0.0865(2) 0.049 Uani 1 1 d U . .
H4A H -0.3044 0.2783 0.0661 0.059 Uiso 1 1 calc R . .
O2 O 1.1699(4) 0.4041(2) 0.6894(2) 0.139 Uani 1 1 d DU . .
O3 O 0.1208(2) 0.34086(15) 0.8610(2) 0.062 Uani 1 1 d U . .
O4 O -0.0789(2) 0.24959(17) 0.9787(2) 0.074 Uani 1 1 d U . .
O5 O 0.4412(2) 0.40591(15) 0.18219(19) 0.061 Uani 1 1 d U . .
O6 O 0.6853(2) 0.40182(17) 0.3065(2) 0.074 Uani 1 1 d U . .
O7 O -0.3746(2) 0.34080(14) 0.11965(18) 0.055 Uani 1 1 d U . .
O8 O -0.5537(2) 0.22980(17) -0.0025(2) 0.073 Uani 1 1 d U . .
P1 P 0.49036(7) 0.35616(4) 0.65996(5) 0.037 Uani 1 1 d U . .
P2 P 0.54560(6) 0.29120(4) 0.72474(5) 0.032 Uani 1 1 d U . .
P3 P 0.58390(6) 0.30540(4) 0.86471(5) 0.029 Uani 1 1 d U . .
P4 P 0.54332(5) 0.37667(3) 0.92045(5) 0.026 Uani 1 1 d U . .
P5 P 0.50634(6) 0.46181(4) 0.83970(5) 0.029 Uani 1 1 d U . .
P6 P 0.46765(7) 0.45209(4) 0.72862(5) 0.039 Uani 1 1 d U . .
P7 P 0.05212(6) 0.27717(4) 0.24867(6) 0.037 Uani 1 1 d U . .
P8 P -0.00384(7) 0.33846(4) 0.31474(6) 0.040 Uani 1 1 d U . .
P9 P 0.02317(7) 0.43907(4) 0.26903(6) 0.041 Uani 1 1 d U . .
P10 P 0.02616(6) 0.45464(4) 0.15168(6) 0.038 Uani 1 1 d U . .
P11 P 0.04971(6) 0.37240(4) 0.06093(5) 0.036 Uani 1 1 d U . .
P12 P 0.09196(6) 0.29836(4) 0.10836(5) 0.035 Uani 1 1 d U . .
B2 B 0.24565(10) 0.53402(6) 0.50106(9) 0.394 Uani 1 1 d DU B 1
F8 F 0.27742(15) 0.55579(9) 0.53751(12) 0.389 Uani 1 1 d DU B 1
F7 F 0.19665(13) 0.51728(10) 0.52545(15) 0.399 Uani 1 1 d DU B 1
F5 F 0.28264(15) 0.50547(9) 0.48111(16) 0.394 Uani 1 1 d DU B 1
F6 F 0.2261(2) 0.55733(11) 0.46008(14) 0.395 Uani 1 1 d DU B 1


_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
B1 F1 1.388(2) . ?
B1 F2 1.383(3) . ?
B1 F3 1.384(3) . ?
B1 F4 1.383(3) . ?
C1 C2 1.134(8) . ?
C1 Cu1 2.182(5) . ?
C1 Cu2 2.217(5) . ?
C1 Cu3 2.344(5) . ?
C2 C3 1.451(9) . ?
C3 C4 1.397(10) . ?
C3 C8 1.374(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.344(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(11) . ?
C6 C7 1.369(11) . ?
C6 N1 1.442(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.482(13) . ?
C9 O1 1.223(11) . ?
C9 N1 1.361(11) . ?
C10 C11 1.317(14) . ?
C10 C15 1.427(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.459(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(13) . ?
C13 C14 1.295(14) . ?
C13 O2 1.448(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.475(16) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 O2 1.428(4) . ?
C17 C18 1.185(8) . ?
C17 Cu1 2.220(5) . ?
C17 Cu2 2.203(5) . ?
C17 Cu3 2.111(5) . ?
C18 C19 1.444(8) . ?
C19 C20 1.399(8) . ?
C19 C24 1.396(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.363(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(8) . ?
C22 C23 1.383(9) . ?
C22 N2 1.420(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.492(9) . ?
C25 N2 1.375(8) . ?
C25 O3 1.202(8) . ?
C26 C27 1.388(10) . ?
C26 C31 1.397(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.406(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(10) . ?
C29 C30 1.389(10) . ?
C29 O4 1.397(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(9) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 O4 1.336(11) . ?
C33 C34 1.353(10) . ?
C33 C38 1.413(11) . ?
C33 P1 1.828(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.452(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.312(14) . ?
C36 H36 0.9500 . ?
C36 C37 1.411(14) . ?
C37 H37 0.9500 . ?
C37 C38 1.425(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.351(13) . ?
C39 C44 1.399(11) . ?
C39 P1 1.806(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.506(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.340(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.268(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.409(13) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 P1 1.815(6) . ?
C45 P2 1.850(6) . ?
C46 C47 1.360(9) . ?
C46 C51 1.367(9) . ?
C46 P2 1.826(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.410(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.356(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.393(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.384(8) . ?
C52 C57 1.411(9) . ?
C52 P2 1.808(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.359(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.410(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.363(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.346(10) . ?
C58 C63 1.357(10) . ?
C58 P3 1.834(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.421(12) . ?
C60 H60 0.9500 . ?
C60 C61 1.373(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.326(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.403(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.397(9) . ?
C64 C69 1.405(8) . ?
C64 P3 1.813(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.404(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.386(11) . ?
C67 H67 0.9500 . ?
C67 C68 1.326(10) . ?
C68 H68 0.9500 . ?
C68 C69 1.368(9) . ?
C69 H69 0.9500 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 P3 1.828(5) . ?
C70 P4 1.825(5) . ?
C71 C72 1.376(7) . ?
C71 C76 1.405(7) . ?
C71 P4 1.807(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.402(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.381(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.360(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.396(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.402(7) . ?
C77 C82 1.376(7) . ?
C77 P4 1.827(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.371(8) . ?
C79 H79 0.9500 . ?
C79 C80 1.380(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.401(9) . ?
C81 H81 0.9500 . ?
C81 C82 1.383(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.389(8) . ?
C83 C88 1.387(8) . ?
C83 P5 1.831(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.382(8) . ?
C85 H85 0.9500 . ?
C85 C86 1.354(9) . ?
C86 H86 0.9500 . ?
C86 C87 1.414(9) . ?
C87 H87 0.9500 . ?
C87 C88 1.378(8) . ?
C88 H88 0.9500 . ?
C89 C90 1.394(8) . ?
C89 C94 1.391(8) . ?
C89 P5 1.826(6) . ?
C90 H90 0.9500 . ?
C90 C91 1.399(9) . ?
C91 H91 0.9500 . ?
C91 C92 1.347(10) . ?
C92 H92 0.9500 . ?
C92 C93 1.375(10) . ?
C93 H93 0.9500 . ?
C93 C94 1.380(9) . ?
C94 H94 0.9500 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 P5 1.832(5) . ?
C95 P6 1.846(6) . ?
C96 C97 1.406(11) . ?
C96 C101 1.420(10) . ?
C96 P6 1.807(7) . ?
C97 H97 0.9500 . ?
C97 C98 1.365(13) . ?
C98 H98 0.9500 . ?
C98 C99 1.362(14) . ?
C99 H99 0.9500 . ?
C99 C100 1.368(12) . ?
C100 H100 0.9500 . ?
C100 C101 1.368(11) . ?
C101 H101 0.9500 . ?
C102 C103 1.425(12) . ?
C102 C107 1.390(12) . ?
C102 P6 1.826(7) . ?
C103 H103 0.9500 . ?
C103 C104 1.423(13) . ?
C104 H104 0.9500 . ?
C104 C105 1.310(15) . ?
C105 H105 0.9500 . ?
C105 C106 1.513(16) . ?
C106 H106 0.9500 . ?
C106 C107 1.383(14) . ?
C107 H107 0.9500 . ?
C108 C109 1.170(8) . ?
C108 Cu4 2.089(6) . ?
C108 Cu5 2.181(6) . ?
C108 Cu6 2.332(6) . ?
C109 C110 1.433(8) . ?
C110 C111 1.401(9) . ?
C110 C115 1.402(9) . ?
C111 H111 0.9500 . ?
C111 C112 1.406(9) . ?
C112 H112 0.9500 . ?
C112 C113 1.411(9) . ?
C113 C114 1.357(9) . ?
C113 N3 1.408(8) . ?
C114 H114 0.9500 . ?
C114 C115 1.396(9) . ?
C115 H115 0.9500 . ?
C116 C117 1.469(9) . ?
C116 N3 1.375(8) . ?
C116 O5 1.237(8) . ?
C117 C118 1.376(9) . ?
C117 C122 1.402(9) . ?
C118 H118 0.9500 . ?
C118 C119 1.403(10) . ?
C119 H119 0.9500 . ?
C119 C120 1.384(10) . ?
C120 C121 1.396(9) . ?
C120 O6 1.364(8) . ?
C121 H121 0.9500 . ?
C121 C122 1.382(9) . ?
C122 H122 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C123 O6 1.425(9) . ?
C124 C125 1.216(8) . ?
C124 Cu4 2.390(6) . ?
C124 Cu5 2.121(6) . ?
C124 Cu6 2.074(6) . ?
C125 C126 1.443(8) . ?
C126 C127 1.386(9) . ?
C126 C131 1.389(8) . ?
C127 H127 0.9500 . ?
C127 C128 1.394(9) . ?
C128 H128 0.9500 . ?
C128 C129 1.392(9) . ?
C129 C130 1.385(8) . ?
C129 N4 1.409(8) . ?
C130 H130 0.9500 . ?
C130 C131 1.392(8) . ?
C131 H131 0.9500 . ?
C132 C133 1.500(9) . ?
C132 N4 1.367(8) . ?
C132 O7 1.218(8) . ?
C133 C134 1.383(9) . ?
C133 C138 1.400(10) . ?
C134 H134 0.9500 . ?
C134 C135 1.423(9) . ?
C135 H135 0.9500 . ?
C135 C136 1.342(10) . ?
C136 C137 1.375(10) . ?
C136 O8 1.383(9) . ?
C137 H137 0.9500 . ?
C137 C138 1.379(10) . ?
C138 H138 0.9500 . ?
C139 H13A 0.9800 . ?
C139 H13B 0.9800 . ?
C139 H13C 0.9800 . ?
C139 O8 1.404(10) . ?
C140 C141 1.372(10) . ?
C140 C145 1.405(9) . ?
C140 P7 1.818(6) . ?
C141 H141 0.9500 . ?
C141 C142 1.376(11) . ?
C142 H142 0.9500 . ?
C142 C143 1.386(12) . ?
C143 H143 0.9500 . ?
C143 C144 1.356(12) . ?
C144 H144 0.9500 . ?
C144 C145 1.399(10) . ?
C145 H145 0.9500 . ?
C146 C147 1.432(8) . ?
C146 C151 1.371(8) . ?
C146 P7 1.813(6) . ?
C147 H147 0.9500 . ?
C147 C148 1.395(9) . ?
C148 H148 0.9500 . ?
C148 C149 1.328(10) . ?
C149 H149 0.9500 . ?
C149 C150 1.381(9) . ?
C150 H150 0.9500 . ?
C150 C151 1.386(9) . ?
C151 H151 0.9500 . ?
C152 H15A 0.9900 . ?
C152 H15B 0.9900 . ?
C152 P7 1.814(6) . ?
C152 P8 1.824(6) . ?
C153 C154 1.401(11) . ?
C153 C158 1.381(11) . ?
C153 P8 1.813(7) . ?
C154 H154 0.9500 . ?
C154 C155 1.420(12) . ?
C155 H155 0.9500 . ?
C155 C156 1.285(14) . ?
C156 H156 0.9500 . ?
C156 C157 1.366(16) . ?
C157 H157 0.9500 . ?
C157 C158 1.418(14) . ?
C158 H158 0.9500 . ?
C159 C160 1.391(9) . ?
C159 C164 1.412(10) . ?
C159 P8 1.823(6) . ?
C160 H160 0.9500 . ?
C160 C161 1.375(10) . ?
C161 H161 0.9500 . ?
C161 C162 1.376(12) . ?
C162 H162 0.9500 . ?
C162 C163 1.376(12) . ?
C163 H163 0.9500 . ?
C163 C164 1.391(11) . ?
C164 H164 0.9500 . ?
C165 C166 1.368(10) . ?
C165 C170 1.370(11) . ?
C165 P9 1.837(7) . ?
C166 H166 0.9500 . ?
C166 C167 1.357(10) . ?
C167 H167 0.9500 . ?
C167 C168 1.341(12) . ?
C168 H168 0.9500 . ?
C168 C169 1.396(14) . ?
C169 H169 0.9500 . ?
C169 C170 1.408(13) . ?
C170 H170 0.9500 . ?
C171 C172 1.3900 . ?
C171 C176 1.3900 . ?
C171 P9 1.807(5) . ?
C172 H172 0.9500 . ?
C172 C173 1.3900 . ?
C173 H173 0.9500 . ?
C173 C174 1.3900 . ?
C174 H174 0.9500 . ?
C174 C175 1.3900 . ?
C175 H175 0.9500 . ?
C175 C176 1.3900 . ?
C176 H176 0.9500 . ?
C17A C17B 1.3900 . ?
C17A C17F 1.3900 . ?
C17A P9 1.852(13) . ?
C17B H17Q 0.9500 . ?
C17B C17C 1.3900 . ?
C17C H17C 0.9500 . ?
C17C C17D 1.3900 . ?
C17D H17D 0.9500 . ?
C17D C17E 1.3900 . ?
C17E H17E 0.9500 . ?
C17E C17F 1.3900 . ?
C17F H17F 0.9500 . ?
C177 H17A 0.9900 . ?
C177 H17B 0.9900 . ?
C177 P9 1.820(6) . ?
C177 P10 1.855(6) . ?
C178 C179 1.384(8) . ?
C178 C183 1.365(9) . ?
C178 P10 1.831(6) . ?
C179 H179 0.9500 . ?
C179 C180 1.401(9) . ?
C180 H180 0.9500 . ?
C180 C181 1.379(10) . ?
C181 H181 0.9500 . ?
C181 C182 1.374(10) . ?
C182 H182 0.9500 . ?
C182 C183 1.406(9) . ?
C183 H183 0.9500 . ?
C184 C185 1.381(9) . ?
C184 C189 1.412(10) . ?
C184 P10 1.830(6) . ?
C185 H185 0.9500 . ?
C185 C186 1.391(10) . ?
C186 H186 0.9500 . ?
C186 C187 1.413(12) . ?
C187 H187 0.9500 . ?
C187 C188 1.350(12) . ?
C188 H188 0.9500 . ?
C188 C189 1.388(11) . ?
C189 H189 0.9500 . ?
C190 C191 1.430(8) . ?
C190 C195 1.415(8) . ?
C190 P11 1.806(6) . ?
C191 H191 0.9500 . ?
C191 C192 1.372(9) . ?
C192 H192 0.9500 . ?
C192 C193 1.354(9) . ?
C193 H193 0.9500 . ?
C193 C194 1.411(9) . ?
C194 H194 0.9500 . ?
C194 C195 1.354(9) . ?
C195 H195 0.9500 . ?
C196 C197 1.375(8) . ?
C196 C201 1.414(8) . ?
C196 P11 1.833(5) . ?
C197 H197 0.9500 . ?
C197 C198 1.411(8) . ?
C198 H198 0.9500 . ?
C198 C199 1.356(9) . ?
C199 H199 0.9500 . ?
C199 C200 1.399(9) . ?
C200 H200 0.9500 . ?
C200 C201 1.386(8) . ?
C201 H201 0.9500 . ?
C202 H20A 0.9900 . ?
C202 H20B 0.9900 . ?
C202 P11 1.838(6) . ?
C202 P12 1.831(6) . ?
C203 C204 1.384(9) . ?
C203 C208 1.378(10) . ?
C203 P12 1.848(6) . ?
C204 H204 0.9500 . ?
C204 C205 1.378(10) . ?
C205 H205 0.9500 . ?
C205 C206 1.367(11) . ?
C206 H206 0.9500 . ?
C206 C207 1.389(12) . ?
C207 H207 0.9500 . ?
C207 C208 1.379(11) . ?
C208 H208 0.9500 . ?
C209 C210 1.403(8) . ?
C209 C214 1.395(8) . ?
C209 P12 1.826(6) . ?
C210 H210 0.9500 . ?
C210 C211 1.379(9) . ?
C211 H211 0.9500 . ?
C211 C212 1.367(10) . ?
C212 H212 0.9500 . ?
C212 C213 1.408(10) . ?
C213 H213 0.9500 . ?
C213 C214 1.382(9) . ?
C214 H214 0.9500 . ?
Cu1 Cu2 2.6006(10) . ?
Cu1 Cu3 2.6089(10) . ?
Cu1 P1 2.2929(15) . ?
Cu1 P6 2.2969(16) . ?
Cu2 Cu3 2.5791(10) . ?
Cu2 P2 2.2649(14) . ?
Cu2 P3 2.2839(14) . ?
Cu3 P4 2.2874(14) . ?
Cu3 P5 2.2633(14) . ?
Cu4 Cu5 2.5834(11) . ?
Cu4 Cu6 2.6182(11) . ?
Cu4 P7 2.2655(16) . ?
Cu4 P12 2.2687(16) . ?
Cu5 Cu6 2.5741(11) . ?
Cu5 P8 2.2907(16) . ?
Cu5 P9 2.2676(17) . ?
Cu6 P10 2.2655(16) . ?
Cu6 P11 2.2747(16) . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4A 0.8800 . ?
B2 F8 1.391(3) . ?
B2 F7 1.391(3) . ?
B2 F5 1.394(3) . ?
B2 F6 1.391(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
F2 B1 F1 109.3(2) . . ?
F2 B1 F3 109.5(2) . . ?
F2 B1 F4 109.6(2) . . ?
F3 B1 F1 109.3(2) . . ?
F4 B1 F1 109.5(2) . . ?
F4 B1 F3 109.7(2) . . ?
C2 C1 Cu1 145.1(5) . . ?
C2 C1 Cu2 132.2(5) . . ?
C2 C1 Cu3 136.2(5) . . ?
Cu1 C1 Cu2 72.48(17) . . ?
Cu1 C1 Cu3 70.30(16) . . ?
Cu2 C1 Cu3 68.82(16) . . ?
C1 C2 C3 174.3(6) . . ?
C4 C3 C2 120.9(6) . . ?
C8 C3 C2 123.2(6) . . ?
C8 C3 C4 115.8(7) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(8) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(8) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 N1 118.1(7) . . ?
C7 C6 C5 117.5(7) . . ?
C7 C6 N1 124.4(7) . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.0(8) . . ?
C8 C7 H7 120.5 . . ?
C3 C8 H8 117.9 . . ?
C7 C8 C3 124.3(8) . . ?
C7 C8 H8 117.9 . . ?
O1 C9 C10 120.4(8) . . ?
O1 C9 N1 123.6(8) . . ?
N1 C9 C10 116.0(8) . . ?
C11 C10 C9 123.7(9) . . ?
C11 C10 C15 121.9(10) . . ?
C15 C10 C9 114.4(9) . . ?
C10 C11 H11 117.7 . . ?
C10 C11 C12 124.6(10) . . ?
C12 C11 H11 117.7 . . ?
C11 C12 H12 124.4 . . ?
C13 C12 C11 111.2(9) . . ?
C13 C12 H12 124.4 . . ?
C12 C13 O2 118.9(6) . . ?
C14 C13 C12 127.6(8) . . ?
C14 C13 O2 113.5(8) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(10) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 114.2(10) . . ?
C10 C15 H15 122.9 . . ?
C14 C15 H15 122.9 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
C18 C17 Cu1 140.5(5) . . ?
C18 C17 Cu2 134.2(4) . . ?
C18 C17 Cu3 134.6(5) . . ?
Cu2 C17 Cu1 72.02(16) . . ?
Cu3 C17 Cu1 74.03(17) . . ?
Cu3 C17 Cu2 73.40(17) . . ?
C17 C18 C19 177.7(6) . . ?
C20 C19 C18 123.6(5) . . ?
C24 C19 C18 120.5(5) . . ?
C24 C19 C20 115.9(5) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(6) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(6) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 N2 118.2(5) . . ?
C23 C22 C21 118.4(6) . . ?
C23 C22 N2 123.4(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(6) . . ?
C24 C23 H23 120.2 . . ?
C19 C24 H24 118.5 . . ?
C23 C24 C19 123.0(6) . . ?
C23 C24 H24 118.5 . . ?
N2 C25 C26 116.1(6) . . ?
O3 C25 C26 121.0(6) . . ?
O3 C25 N2 122.8(6) . . ?
C27 C26 C25 126.7(6) . . ?
C27 C26 C31 118.1(6) . . ?
C31 C26 C25 115.2(6) . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.5(6) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 121.0 . . ?
C29 C28 C27 118.0(7) . . ?
C29 C28 H28 121.0 . . ?
C28 C29 C30 121.7(6) . . ?
C28 C29 O4 124.8(7) . . ?
C30 C29 O4 113.4(6) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.7(6) . . ?
C31 C30 H30 120.6 . . ?
C26 C31 H31 119.1 . . ?
C30 C31 C26 121.9(6) . . ?
C30 C31 H31 119.1 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C32 H32A 110.3 . . ?
O4 C32 H32B 108.7 . . ?
O4 C32 H32C 109.3 . . ?
C34 C33 C38 119.1(7) . . ?
C34 C33 P1 124.4(6) . . ?
C38 C33 P1 116.3(5) . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(8) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(9) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 119.0 . . ?
C35 C36 C37 121.9(10) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 H37 121.5 . . ?
C36 C37 C38 116.9(9) . . ?
C38 C37 H37 121.5 . . ?
C33 C38 C37 121.3(8) . . ?
C33 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C40 C39 C44 117.5(8) . . ?
C40 C39 P1 117.1(7) . . ?
C44 C39 P1 125.0(6) . . ?
C39 C40 H40 120.8 . . ?
C39 C40 C41 118.4(10) . . ?
C41 C40 H40 120.8 . . ?
C40 C41 H41 121.9 . . ?
C42 C41 C40 116.3(10) . . ?
C42 C41 H41 121.9 . . ?
C41 C42 H42 116.5 . . ?
C43 C42 C41 127.1(12) . . ?
C43 C42 H42 116.5 . . ?
C42 C43 H43 121.4 . . ?
C42 C43 C44 117.1(11) . . ?
C44 C43 H43 121.4 . . ?
C39 C44 C43 122.5(9) . . ?
C39 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
H45A C45 H45B 107.7 . . ?
P1 C45 H45A 108.9 . . ?
P1 C45 H45B 108.9 . . ?
P1 C45 P2 113.3(3) . . ?
P2 C45 H45A 108.9 . . ?
P2 C45 H45B 108.9 . . ?
C47 C46 C51 118.2(6) . . ?
C47 C46 P2 118.2(5) . . ?
C51 C46 P2 123.0(5) . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.6(7) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.6(7) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.4(7) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.6(7) . . ?
C51 C50 H50 120.2 . . ?
C46 C51 C50 121.5(7) . . ?
C46 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C53 C52 C57 118.1(6) . . ?
C53 C52 P2 124.1(5) . . ?
C57 C52 P2 117.9(5) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 C52 121.5(6) . . ?
C54 C53 H53 119.2 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.7(7) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.5(7) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(7) . . ?
C57 C56 H56 119.9 . . ?
C52 C57 H57 119.5 . . ?
C56 C57 C52 121.0(7) . . ?
C56 C57 H57 119.5 . . ?
C59 C58 C63 117.9(6) . . ?
C59 C58 P3 123.4(5) . . ?
C63 C58 P3 118.2(5) . . ?
C58 C59 H59 119.4 . . ?
C58 C59 C60 121.2(8) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 H60 120.3 . . ?
C61 C60 C59 119.4(9) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 119.0(8) . . ?
C62 C61 H61 120.5 . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.1(8) . . ?
C63 C62 H62 119.4 . . ?
C58 C63 C62 121.2(7) . . ?
C58 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C65 C64 C69 119.0(5) . . ?
C65 C64 P3 117.9(4) . . ?
C69 C64 P3 123.1(5) . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.7(6) . . ?
C66 C65 H65 120.2 . . ?
C65 C66 H66 120.7 . . ?
C67 C66 C65 118.5(7) . . ?
C67 C66 H66 120.7 . . ?
C66 C67 H67 119.3 . . ?
C68 C67 C66 121.5(7) . . ?
C68 C67 H67 119.3 . . ?
C67 C68 H68 119.0 . . ?
C67 C68 C69 121.9(7) . . ?
C69 C68 H68 119.0 . . ?
C64 C69 H69 120.4 . . ?
C68 C69 C64 119.3(6) . . ?
C68 C69 H69 120.4 . . ?
H70A C70 H70B 108.0 . . ?
P3 C70 H70A 109.4 . . ?
P3 C70 H70B 109.4 . . ?
P4 C70 H70A 109.4 . . ?
P4 C70 H70B 109.4 . . ?
P4 C70 P3 111.0(3) . . ?
C72 C71 C76 119.2(5) . . ?
C72 C71 P4 117.8(4) . . ?
C76 C71 P4 122.6(4) . . ?
C71 C72 H72 119.6 . . ?
C71 C72 C73 120.7(5) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 H73 120.2 . . ?
C74 C73 C72 119.6(6) . . ?
C74 C73 H73 120.2 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0(6) . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 119.3 . . ?
C74 C75 C76 121.5(5) . . ?
C76 C75 H75 119.3 . . ?
C71 C76 H76 120.5 . . ?
C75 C76 C71 118.9(5) . . ?
C75 C76 H76 120.5 . . ?
C78 C77 P4 116.3(4) . . ?
C82 C77 C78 117.2(5) . . ?
C82 C77 P4 126.5(4) . . ?
C77 C78 H78 119.0 . . ?
C79 C78 C77 122.0(5) . . ?
C79 C78 H78 119.0 . . ?
C78 C79 H79 120.1 . . ?
C78 C79 C80 119.8(6) . . ?
C80 C79 H79 120.1 . . ?
C79 C80 H80 120.2 . . ?
C79 C80 C81 119.6(6) . . ?
C81 C80 H80 120.2 . . ?
C80 C81 H81 120.4 . . ?
C82 C81 C80 119.2(6) . . ?
C82 C81 H81 120.4 . . ?
C77 C82 C81 122.1(5) . . ?
C77 C82 H82 119.0 . . ?
C81 C82 H82 119.0 . . ?
C84 C83 P5 124.1(4) . . ?
C88 C83 C84 119.3(5) . . ?
C88 C83 P5 116.4(4) . . ?
C83 C84 H84 120.6 . . ?
C85 C84 C83 118.7(5) . . ?
C85 C84 H84 120.6 . . ?
C84 C85 H85 118.7 . . ?
C86 C85 C84 122.5(6) . . ?
C86 C85 H85 118.7 . . ?
C85 C86 H86 120.4 . . ?
C85 C86 C87 119.3(6) . . ?
C87 C86 H86 120.4 . . ?
C86 C87 H87 120.8 . . ?
C88 C87 C86 118.4(6) . . ?
C88 C87 H87 120.8 . . ?
C83 C88 H88 119.2 . . ?
C87 C88 C83 121.6(5) . . ?
C87 C88 H88 119.2 . . ?
C90 C89 P5 120.1(4) . . ?
C94 C89 C90 119.6(5) . . ?
C94 C89 P5 120.3(4) . . ?
C89 C90 H90 120.1 . . ?
C89 C90 C91 119.7(6) . . ?
C91 C90 H90 120.1 . . ?
C90 C91 H91 120.3 . . ?
C92 C91 C90 119.4(6) . . ?
C92 C91 H91 120.3 . . ?
C91 C92 H92 119.2 . . ?
C91 C92 C93 121.7(7) . . ?
C93 C92 H92 119.2 . . ?
C92 C93 H93 119.9 . . ?
C92 C93 C94 120.2(7) . . ?
C94 C93 H93 119.9 . . ?
C89 C94 H94 120.4 . . ?
C93 C94 C89 119.3(6) . . ?
C93 C94 H94 120.4 . . ?
H95A C95 H95B 108.5 . . ?
P5 C95 H95A 110.2 . . ?
P5 C95 H95B 110.2 . . ?
P5 C95 P6 107.5(3) . . ?
P6 C95 H95A 110.2 . . ?
P6 C95 H95B 110.2 . . ?
C97 C96 C101 117.1(7) . . ?
C97 C96 P6 120.5(5) . . ?
C101 C96 P6 122.3(5) . . ?
C96 C97 H97 119.3 . . ?
C98 C97 C96 121.3(8) . . ?
C98 C97 H97 119.3 . . ?
C97 C98 H98 120.0 . . ?
C99 C98 C97 120.0(9) . . ?
C99 C98 H98 120.0 . . ?
C98 C99 H99 119.6 . . ?
C98 C99 C100 120.7(8) . . ?
C100 C99 H99 119.6 . . ?
C99 C100 H100 119.6 . . ?
C101 C100 C99 120.8(8) . . ?
C101 C100 H100 119.6 . . ?
C96 C101 H101 120.0 . . ?
C100 C101 C96 120.0(7) . . ?
C100 C101 H101 120.0 . . ?
C103 C102 P6 118.9(6) . . ?
C107 C102 C103 121.1(7) . . ?
C107 C102 P6 120.0(6) . . ?
C102 C103 H103 120.2 . . ?
C104 C103 C102 119.6(9) . . ?
C104 C103 H103 120.2 . . ?
C103 C104 H104 121.0 . . ?
C105 C104 C103 118.1(10) . . ?
C105 C104 H104 121.0 . . ?
C104 C105 H105 117.5 . . ?
C104 C105 C106 125.0(11) . . ?
C106 C105 H105 117.5 . . ?
C105 C106 H106 122.7 . . ?
C107 C106 C105 114.7(10) . . ?
C107 C106 H106 122.7 . . ?
C102 C107 H107 119.3 . . ?
C106 C107 C102 121.4(10) . . ?
C106 C107 H107 119.3 . . ?
C109 C108 Cu4 136.5(5) . . ?
C109 C108 Cu5 138.7(5) . . ?
C109 C108 Cu6 136.2(5) . . ?
Cu4 C108 Cu5 74.44(19) . . ?
Cu4 C108 Cu6 72.39(18) . . ?
Cu5 C108 Cu6 69.46(18) . . ?
C108 C109 C110 175.9(6) . . ?
C111 C110 C109 122.1(6) . . ?
C111 C110 C115 115.7(6) . . ?
C115 C110 C109 122.2(6) . . ?
C110 C111 H111 119.0 . . ?
C110 C111 C112 122.0(6) . . ?
C112 C111 H111 119.0 . . ?
C111 C112 H112 120.1 . . ?
C111 C112 C113 119.7(6) . . ?
C113 C112 H112 120.1 . . ?
C114 C113 C112 119.0(6) . . ?
C114 C113 N3 124.4(6) . . ?
N3 C113 C112 116.5(5) . . ?
C113 C114 H114 119.6 . . ?
C113 C114 C115 120.7(6) . . ?
C115 C114 H114 119.6 . . ?
C110 C115 H115 118.6 . . ?
C114 C115 C110 122.8(6) . . ?
C114 C115 H115 118.6 . . ?
N3 C116 C117 116.7(5) . . ?
O5 C116 C117 121.6(6) . . ?
O5 C116 N3 121.7(6) . . ?
C118 C117 C116 123.5(6) . . ?
C118 C117 C122 119.2(6) . . ?
C122 C117 C116 117.2(6) . . ?
C117 C118 H118 119.4 . . ?
C117 C118 C119 121.1(6) . . ?
C119 C118 H118 119.4 . . ?
C118 C119 H119 120.4 . . ?
C120 C119 C118 119.1(6) . . ?
C120 C119 H119 120.4 . . ?
C119 C120 C121 120.2(6) . . ?
O6 C120 C119 124.2(6) . . ?
O6 C120 C121 115.6(6) . . ?
C120 C121 H121 119.9 . . ?
C122 C121 C120 120.1(6) . . ?
C122 C121 H121 119.9 . . ?
C117 C122 H122 119.9 . . ?
C121 C122 C117 120.2(6) . . ?
C121 C122 H122 119.9 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
O6 C123 H12A 109.1 . . ?
O6 C123 H12B 109.7 . . ?
O6 C123 H12C 109.6 . . ?
C125 C124 Cu4 129.8(5) . . ?
C125 C124 Cu5 144.3(5) . . ?
C125 C124 Cu6 135.2(5) . . ?
Cu5 C124 Cu4 69.58(17) . . ?
Cu6 C124 Cu4 71.43(18) . . ?
Cu6 C124 Cu5 75.69(19) . . ?
C124 C125 C126 178.8(6) . . ?
C127 C126 C125 121.1(5) . . ?
C127 C126 C131 119.0(5) . . ?
C131 C126 C125 119.9(5) . . ?
C126 C127 H127 119.4 . . ?
C126 C127 C128 121.1(6) . . ?
C128 C127 H127 119.4 . . ?
C127 C128 H128 120.0 . . ?
C129 C128 C127 120.1(6) . . ?
C129 C128 H128 120.0 . . ?
C128 C129 N4 124.9(6) . . ?
C130 C129 C128 118.3(6) . . ?
C130 C129 N4 116.7(5) . . ?
C129 C130 H130 119.1 . . ?
C129 C130 C131 121.8(6) . . ?
C131 C130 H130 119.1 . . ?
C126 C131 C130 119.6(5) . . ?
C126 C131 H131 120.2 . . ?
C130 C131 H131 120.2 . . ?
N4 C132 C133 115.5(6) . . ?
O7 C132 C133 121.2(6) . . ?
O7 C132 N4 123.3(6) . . ?
C134 C133 C132 117.2(6) . . ?
C134 C133 C138 117.7(6) . . ?
C138 C133 C132 125.2(6) . . ?
C133 C134 H134 119.8 . . ?
C133 C134 C135 120.4(6) . . ?
C135 C134 H134 119.8 . . ?
C134 C135 H135 119.8 . . ?
C136 C135 C134 120.4(6) . . ?
C136 C135 H135 119.8 . . ?
C135 C136 C137 119.7(7) . . ?
C135 C136 O8 126.4(7) . . ?
C137 C136 O8 113.9(7) . . ?
C136 C137 H137 119.4 . . ?
C136 C137 C138 121.2(7) . . ?
C138 C137 H137 119.4 . . ?
C133 C138 H138 119.7 . . ?
C137 C138 C133 120.6(7) . . ?
C137 C138 H138 119.7 . . ?
H13A C139 H13B 109.5 . . ?
H13A C139 H13C 109.5 . . ?
H13B C139 H13C 109.5 . . ?
O8 C139 H13A 110.1 . . ?
O8 C139 H13B 109.2 . . ?
O8 C139 H13C 109.1 . . ?
C141 C140 C145 118.8(6) . . ?
C141 C140 P7 123.0(5) . . ?
C145 C140 P7 117.7(5) . . ?
C140 C141 H141 119.2 . . ?
C140 C141 C142 121.6(7) . . ?
C142 C141 H141 119.2 . . ?
C141 C142 H142 120.4 . . ?
C141 C142 C143 119.2(8) . . ?
C143 C142 H142 120.4 . . ?
C142 C143 H143 119.8 . . ?
C144 C143 C142 120.4(8) . . ?
C144 C143 H143 119.8 . . ?
C143 C144 H144 119.8 . . ?
C143 C144 C145 120.4(7) . . ?
C145 C144 H144 119.8 . . ?
C140 C145 H145 120.4 . . ?
C144 C145 C140 119.2(7) . . ?
C144 C145 H145 120.4 . . ?
C147 C146 P7 122.0(4) . . ?
C151 C146 C147 119.4(5) . . ?
C151 C146 P7 118.6(4) . . ?
C146 C147 H147 121.1 . . ?
C148 C147 C146 117.8(6) . . ?
C148 C147 H147 121.1 . . ?
C147 C148 H148 119.3 . . ?
C149 C148 C147 121.4(6) . . ?
C149 C148 H148 119.3 . . ?
C148 C149 H149 119.2 . . ?
C148 C149 C150 121.5(6) . . ?
C150 C149 H149 119.2 . . ?
C149 C150 H150 120.4 . . ?
C149 C150 C151 119.2(6) . . ?
C151 C150 H150 120.4 . . ?
C146 C151 C150 120.5(6) . . ?
C146 C151 H151 119.7 . . ?
C150 C151 H151 119.7 . . ?
H15A C152 H15B 108.0 . . ?
P7 C152 H15A 109.4 . . ?
P7 C152 H15B 109.4 . . ?
P7 C152 P8 111.2(3) . . ?
P8 C152 H15A 109.4 . . ?
P8 C152 H15B 109.4 . . ?
C154 C153 P8 122.1(6) . . ?
C158 C153 C154 119.2(7) . . ?
C158 C153 P8 118.7(6) . . ?
C153 C154 H154 121.8 . . ?
C153 C154 C155 116.3(8) . . ?
C155 C154 H154 121.8 . . ?
C154 C155 H155 118.9 . . ?
C156 C155 C154 122.3(10) . . ?
C156 C155 H155 118.9 . . ?
C155 C156 H156 117.8 . . ?
C155 C156 C157 124.4(11) . . ?
C157 C156 H156 117.8 . . ?
C156 C157 H157 122.5 . . ?
C156 C157 C158 115.0(10) . . ?
C158 C157 H157 122.5 . . ?
C153 C158 C157 122.3(9) . . ?
C153 C158 H158 118.9 . . ?
C157 C158 H158 118.9 . . ?
C160 C159 C164 118.6(6) . . ?
C160 C159 P8 122.7(5) . . ?
C164 C159 P8 118.1(5) . . ?
C159 C160 H160 119.4 . . ?
C161 C160 C159 121.1(7) . . ?
C161 C160 H160 119.4 . . ?
C160 C161 H161 120.4 . . ?
C160 C161 C162 119.3(7) . . ?
C162 C161 H161 120.4 . . ?
C161 C162 H162 119.2 . . ?
C163 C162 C161 121.6(8) . . ?
C163 C162 H162 119.2 . . ?
C162 C163 H163 120.3 . . ?
C162 C163 C164 119.3(8) . . ?
C164 C163 H163 120.3 . . ?
C159 C164 H164 120.0 . . ?
C163 C164 C159 119.9(7) . . ?
C163 C164 H164 120.0 . . ?
C166 C165 C170 119.0(7) . . ?
C166 C165 P9 119.8(5) . . ?
C170 C165 P9 120.8(6) . . ?
C165 C166 H166 119.2 . . ?
C167 C166 C165 121.5(7) . . ?
C167 C166 H166 119.2 . . ?
C166 C167 H167 119.0 . . ?
C168 C167 C166 122.0(8) . . ?
C168 C167 H167 119.0 . . ?
C167 C168 H168 121.3 . . ?
C167 C168 C169 117.4(9) . . ?
C169 C168 H168 121.3 . . ?
C168 C169 H169 119.3 . . ?
C168 C169 C170 121.3(9) . . ?
C170 C169 H169 119.3 . . ?
C165 C170 C169 118.3(8) . . ?
C165 C170 H170 120.9 . . ?
C169 C170 H170 120.9 . . ?
C172 C171 C176 120.0 . . ?
C172 C171 P9 124.6(3) . . ?
C176 C171 P9 114.9(3) . . ?
C171 C172 H172 120.0 . . ?
C173 C172 C171 120.0 . . ?
C173 C172 H172 120.0 . . ?
C172 C173 H173 120.0 . . ?
C172 C173 C174 120.0 . . ?
C174 C173 H173 120.0 . . ?
C173 C174 H174 120.0 . . ?
C173 C174 C175 120.0 . . ?
C175 C174 H174 120.0 . . ?
C174 C175 H175 120.0 . . ?
C176 C175 C174 120.0 . . ?
C176 C175 H175 120.0 . . ?
C171 C176 H176 120.0 . . ?
C175 C176 C171 120.0 . . ?
C175 C176 H176 120.0 . . ?
C17B C17A C17F 120.0 . . ?
C17B C17A P9 100.7(5) . . ?
C17F C17A P9 138.9(5) . . ?
C17A C17B H17Q 120.0 . . ?
C17C C17B C17A 120.0 . . ?
C17C C17B H17Q 120.0 . . ?
C17B C17C H17C 120.0 . . ?
C17B C17C C17D 120.0 . . ?
C17D C17C H17C 120.0 . . ?
C17C C17D H17D 120.0 . . ?
C17E C17D C17C 120.0 . . ?
C17E C17D H17D 120.0 . . ?
C17D C17E H17E 120.0 . . ?
C17D C17E C17F 120.0 . . ?
C17F C17E H17E 120.0 . . ?
C17A C17F H17F 120.0 . . ?
C17E C17F C17A 120.0 . . ?
C17E C17F H17F 120.0 . . ?
H17A C177 H17B 108.0 . . ?
P9 C177 H17A 109.4 . . ?
P9 C177 H17B 109.4 . . ?
P9 C177 P10 111.2(3) . . ?
P10 C177 H17A 109.4 . . ?
P10 C177 H17B 109.4 . . ?
C179 C178 P10 122.5(5) . . ?
C183 C178 C179 119.3(6) . . ?
C183 C178 P10 117.7(5) . . ?
C178 C179 H179 119.7 . . ?
C178 C179 C180 120.6(6) . . ?
C180 C179 H179 119.7 . . ?
C179 C180 H180 120.3 . . ?
C181 C180 C179 119.4(6) . . ?
C181 C180 H180 120.3 . . ?
C180 C181 H181 119.8 . . ?
C182 C181 C180 120.3(7) . . ?
C182 C181 H181 119.8 . . ?
C181 C182 H182 120.2 . . ?
C181 C182 C183 119.6(6) . . ?
C183 C182 H182 120.2 . . ?
C178 C183 C182 120.8(6) . . ?
C178 C183 H183 119.6 . . ?
C182 C183 H183 119.6 . . ?
C185 C184 C189 120.4(6) . . ?
C185 C184 P10 121.8(5) . . ?
C189 C184 P10 117.8(5) . . ?
C184 C185 H185 119.5 . . ?
C184 C185 C186 120.9(7) . . ?
C186 C185 H185 119.5 . . ?
C185 C186 H186 121.4 . . ?
C185 C186 C187 117.2(7) . . ?
C187 C186 H186 121.4 . . ?
C186 C187 H187 118.9 . . ?
C188 C187 C186 122.2(8) . . ?
C188 C187 H187 118.9 . . ?
C187 C188 H188 119.7 . . ?
C187 C188 C189 120.6(8) . . ?
C189 C188 H188 119.7 . . ?
C184 C189 H189 120.8 . . ?
C188 C189 C184 118.4(7) . . ?
C188 C189 H189 120.8 . . ?
C191 C190 P11 116.7(4) . . ?
C195 C190 C191 118.1(5) . . ?
C195 C190 P11 125.1(4) . . ?
C190 C191 H191 120.4 . . ?
C192 C191 C190 119.3(6) . . ?
C192 C191 H191 120.4 . . ?
C191 C192 H192 119.0 . . ?
C193 C192 C191 122.0(6) . . ?
C193 C192 H192 119.0 . . ?
C192 C193 H193 120.2 . . ?
C192 C193 C194 119.6(6) . . ?
C194 C193 H193 120.2 . . ?
C193 C194 H194 119.7 . . ?
C195 C194 C193 120.5(6) . . ?
C195 C194 H194 119.7 . . ?
C190 C195 H195 119.7 . . ?
C194 C195 C190 120.5(6) . . ?
C194 C195 H195 119.7 . . ?
C197 C196 C201 119.1(5) . . ?
C197 C196 P11 126.3(4) . . ?
C201 C196 P11 114.6(4) . . ?
C196 C197 H197 119.7 . . ?
C196 C197 C198 120.6(5) . . ?
C198 C197 H197 119.7 . . ?
C197 C198 H198 120.1 . . ?
C199 C198 C197 119.8(6) . . ?
C199 C198 H198 120.1 . . ?
C198 C199 H199 119.6 . . ?
C198 C199 C200 120.8(6) . . ?
C200 C199 H199 119.6 . . ?
C199 C200 H200 120.2 . . ?
C201 C200 C199 119.7(5) . . ?
C201 C200 H200 120.2 . . ?
C196 C201 H201 120.0 . . ?
C200 C201 C196 120.0(5) . . ?
C200 C201 H201 120.0 . . ?
H20A C202 H20B 108.2 . . ?
P11 C202 H20A 109.6 . . ?
P11 C202 H20B 109.6 . . ?
P12 C202 H20A 109.6 . . ?
P12 C202 H20B 109.6 . . ?
P12 C202 P11 110.1(3) . . ?
C204 C203 P12 116.9(5) . . ?
C208 C203 C204 118.9(6) . . ?
C208 C203 P12 124.0(5) . . ?
C203 C204 H204 119.0 . . ?
C205 C204 C203 121.9(7) . . ?
C205 C204 H204 119.0 . . ?
C204 C205 H205 120.9 . . ?
C206 C205 C204 118.3(7) . . ?
C206 C205 H205 120.9 . . ?
C205 C206 H206 119.5 . . ?
C205 C206 C207 121.0(8) . . ?
C207 C206 H206 119.5 . . ?
C206 C207 H207 120.1 . . ?
C208 C207 C206 119.7(8) . . ?
C208 C207 H207 120.1 . . ?
C203 C208 C207 120.0(7) . . ?
C203 C208 H208 120.0 . . ?
C207 C208 H208 120.0 . . ?
C210 C209 P12 122.6(4) . . ?
C214 C209 C210 120.4(5) . . ?
C214 C209 P12 117.1(4) . . ?
C209 C210 H210 120.4 . . ?
C211 C210 C209 119.2(6) . . ?
C211 C210 H210 120.4 . . ?
C210 C211 H211 119.3 . . ?
C212 C211 C210 121.4(6) . . ?
C212 C211 H211 119.3 . . ?
C211 C212 H212 120.4 . . ?
C211 C212 C213 119.3(7) . . ?
C213 C212 H212 120.4 . . ?
C212 C213 H213 119.7 . . ?
C214 C213 C212 120.6(6) . . ?
C214 C213 H213 119.7 . . ?
C209 C214 H214 120.5 . . ?
C213 C214 C209 119.0(6) . . ?
C213 C214 H214 120.5 . . ?
C1 Cu1 C17 95.4(2) . . ?
C1 Cu1 Cu2 54.38(14) . . ?
C1 Cu1 Cu3 57.75(15) . . ?
C1 Cu1 P1 111.64(15) . . ?
C1 Cu1 P6 108.23(15) . . ?
C17 Cu1 Cu2 53.69(13) . . ?
C17 Cu1 Cu3 51.07(13) . . ?
C17 Cu1 P1 113.64(14) . . ?
C17 Cu1 P6 114.03(14) . . ?
Cu2 Cu1 Cu3 59.35(3) . . ?
P1 Cu1 Cu2 95.68(5) . . ?
P1 Cu1 Cu3 154.89(5) . . ?
P1 Cu1 P6 112.55(6) . . ?
P6 Cu1 Cu2 151.46(5) . . ?
P6 Cu1 Cu3 92.55(5) . . ?
C1 Cu2 Cu1 53.14(14) . . ?
C1 Cu2 Cu3 57.91(14) . . ?
C1 Cu2 P2 112.10(15) . . ?
C1 Cu2 P3 115.00(15) . . ?
C17 Cu2 C1 94.91(19) . . ?
C17 Cu2 Cu1 54.29(14) . . ?
C17 Cu2 Cu3 51.66(13) . . ?
C17 Cu2 P2 113.39(14) . . ?
C17 Cu2 P3 112.82(14) . . ?
Cu3 Cu2 Cu1 60.48(3) . . ?
P2 Cu2 Cu1 95.94(4) . . ?
P2 Cu2 Cu3 156.20(5) . . ?
P2 Cu2 P3 108.31(5) . . ?
P3 Cu2 Cu1 155.75(5) . . ?
P3 Cu2 Cu3 95.29(4) . . ?
C1 Cu3 Cu1 51.95(13) . . ?
C1 Cu3 Cu2 53.27(13) . . ?
C17 Cu3 C1 93.80(19) . . ?
C17 Cu3 Cu1 54.90(14) . . ?
C17 Cu3 Cu2 54.95(14) . . ?
C17 Cu3 P4 107.90(15) . . ?
C17 Cu3 P5 123.27(15) . . ?
Cu2 Cu3 Cu1 60.17(3) . . ?
P4 Cu3 C1 119.37(14) . . ?
P4 Cu3 Cu1 154.79(5) . . ?
P4 Cu3 Cu2 95.22(4) . . ?
P5 Cu3 C1 103.52(13) . . ?
P5 Cu3 Cu1 96.10(4) . . ?
P5 Cu3 Cu2 153.36(5) . . ?
P5 Cu3 P4 109.11(5) . . ?
C108 Cu4 C124 91.9(2) . . ?
C108 Cu4 Cu5 54.40(17) . . ?
C108 Cu4 Cu6 58.10(17) . . ?
C108 Cu4 P7 113.54(17) . . ?
C108 Cu4 P12 111.92(17) . . ?
C124 Cu4 Cu5 50.31(14) . . ?
C124 Cu4 Cu6 48.66(13) . . ?
Cu5 Cu4 Cu6 59.32(3) . . ?
P7 Cu4 C124 111.41(14) . . ?
P7 Cu4 Cu5 94.76(5) . . ?
P7 Cu4 Cu6 153.39(6) . . ?
P7 Cu4 P12 111.74(6) . . ?
P12 Cu4 C124 114.99(14) . . ?
P12 Cu4 Cu5 153.49(5) . . ?
P12 Cu4 Cu6 94.25(5) . . ?
C108 Cu5 Cu4 51.16(16) . . ?
C108 Cu5 Cu6 58.04(16) . . ?
C108 Cu5 P8 117.61(17) . . ?
C108 Cu5 P9 98.92(16) . . ?
C124 Cu5 C108 97.1(2) . . ?
C124 Cu5 Cu4 60.10(16) . . ?
C124 Cu5 Cu6 51.32(15) . . ?
C124 Cu5 P8 108.68(16) . . ?
C124 Cu5 P9 123.01(16) . . ?
Cu6 Cu5 Cu4 61.02(3) . . ?
P8 Cu5 Cu4 95.54(5) . . ?
P8 Cu5 Cu6 153.96(5) . . ?
P9 Cu5 Cu4 147.87(6) . . ?
P9 Cu5 Cu6 94.94(5) . . ?
P9 Cu5 P8 110.98(6) . . ?
C108 Cu6 Cu4 49.51(15) . . ?
C108 Cu6 Cu5 52.49(15) . . ?
C124 Cu6 C108 93.9(2) . . ?
C124 Cu6 Cu4 59.91(16) . . ?
C124 Cu6 Cu5 52.99(16) . . ?
C124 Cu6 P10 116.70(17) . . ?
C124 Cu6 P11 109.87(16) . . ?
Cu5 Cu6 Cu4 59.67(3) . . ?
P10 Cu6 C108 107.50(15) . . ?
P10 Cu6 Cu4 152.99(5) . . ?
P10 Cu6 Cu5 96.01(5) . . ?
P10 Cu6 P11 110.31(6) . . ?
P11 Cu6 C108 117.96(16) . . ?
P11 Cu6 Cu4 94.93(5) . . ?
P11 Cu6 Cu5 153.58(5) . . ?
C6 N1 H1 116.6 . . ?
C9 N1 C6 126.7(7) . . ?
C9 N1 H1 116.6 . . ?
C22 N2 H2 116.5 . . ?
C25 N2 C22 127.0(5) . . ?
C25 N2 H2 116.5 . . ?
C113 N3 H3 116.6 . . ?
C116 N3 C113 126.8(5) . . ?
C116 N3 H3 116.6 . . ?
C129 N4 H4A 115.9 . . ?
C132 N4 C129 128.3(6) . . ?
C132 N4 H4A 115.9 . . ?
C16 O2 C13 111.5(6) . . ?
C32 O4 C29 115.5(7) . . ?
C120 O6 C123 116.9(6) . . ?
C136 O8 C139 117.0(7) . . ?
C33 P1 Cu1 117.5(2) . . ?
C39 P1 C33 103.8(3) . . ?
C39 P1 C45 106.0(3) . . ?
C39 P1 Cu1 116.1(2) . . ?
C45 P1 C33 98.2(3) . . ?
C45 P1 Cu1 113.15(19) . . ?
C45 P2 Cu2 113.17(19) . . ?
C46 P2 C45 102.2(3) . . ?
C46 P2 Cu2 112.59(18) . . ?
C52 P2 C45 103.7(3) . . ?
C52 P2 C46 105.2(3) . . ?
C52 P2 Cu2 118.36(19) . . ?
C58 P3 Cu2 117.49(18) . . ?
C64 P3 C58 103.2(3) . . ?
C64 P3 C70 105.6(2) . . ?
C64 P3 Cu2 118.24(19) . . ?
C70 P3 C58 102.0(2) . . ?
C70 P3 Cu2 108.55(17) . . ?
C70 P4 C77 100.5(2) . . ?
C70 P4 Cu3 110.88(16) . . ?
C71 P4 C70 102.8(2) . . ?
C71 P4 C77 107.6(2) . . ?
C71 P4 Cu3 118.41(17) . . ?
C77 P4 Cu3 114.56(16) . . ?
C83 P5 C95 106.0(3) . . ?
C83 P5 Cu3 110.55(18) . . ?
C89 P5 C83 102.8(2) . . ?
C89 P5 C95 103.0(2) . . ?
C89 P5 Cu3 122.13(18) . . ?
C95 P5 Cu3 110.97(18) . . ?
C95 P6 Cu1 109.40(18) . . ?
C96 P6 C95 105.5(3) . . ?
C96 P6 C102 100.4(3) . . ?
C96 P6 Cu1 116.3(2) . . ?
C102 P6 C95 103.6(3) . . ?
C102 P6 Cu1 120.0(2) . . ?
C140 P7 Cu4 108.2(2) . . ?
C146 P7 C140 108.1(3) . . ?
C146 P7 C152 102.9(3) . . ?
C146 P7 Cu4 120.05(19) . . ?
C152 P7 C140 104.3(3) . . ?
C152 P7 Cu4 112.1(2) . . ?
C152 P8 Cu5 108.5(2) . . ?
C153 P8 C152 103.8(3) . . ?
C153 P8 C159 100.0(3) . . ?
C153 P8 Cu5 120.3(2) . . ?
C159 P8 C152 106.3(3) . . ?
C159 P8 Cu5 116.4(2) . . ?
C165 P9 C17A 108.0(4) . . ?
C165 P9 Cu5 116.5(2) . . ?
C171 P9 C165 104.8(3) . . ?
C171 P9 C17A 8.7(4) . . ?
C171 P9 C177 107.4(3) . . ?
C171 P9 Cu5 111.23(18) . . ?
C17A P9 Cu5 115.5(3) . . ?
C177 P9 C165 99.8(3) . . ?
C177 P9 C17A 98.8(4) . . ?
C177 P9 Cu5 115.8(2) . . ?
C177 P10 Cu6 111.8(2) . . ?
C178 P10 C177 105.6(3) . . ?
C178 P10 Cu6 113.3(2) . . ?
C184 P10 C177 104.2(3) . . ?
C184 P10 C178 102.2(3) . . ?
C184 P10 Cu6 118.5(2) . . ?
C190 P11 C196 106.5(3) . . ?
C190 P11 C202 103.0(3) . . ?
C190 P11 Cu6 116.43(19) . . ?
C196 P11 C202 100.5(3) . . ?
C196 P11 Cu6 116.02(19) . . ?
C202 P11 Cu6 112.45(18) . . ?
C202 P12 C203 104.1(3) . . ?
C202 P12 Cu4 109.95(19) . . ?
C203 P12 Cu4 116.1(2) . . ?
C209 P12 C202 106.3(3) . . ?
C209 P12 C203 102.4(3) . . ?
C209 P12 Cu4 116.80(18) . . ?
F8 B2 F5 109.4(2) . . ?
F7 B2 F8 109.6(2) . . ?
F7 B2 F5 109.3(2) . . ?
F7 B2 F6 109.6(2) . . ?
F6 B2 F8 109.5(2) . . ?
F6 B2 F5 109.4(2) . . ?

_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# 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 0.000 1159 397 ' '
2 0.000 0.500 0.500 1159 392 ' '

####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1421598'
_audit_update_record             
;
2015-09-01 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C107 H90 Cu3 F N2 O4 P6'
_chemical_formula_weight         1863.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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 1 21/n 1'

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

_cell_length_a                   17.90690(10)
_cell_length_b                   23.0779(2)
_cell_length_c                   27.5279(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.6560(10)
_cell_angle_gamma                90.00
_cell_volume                     11005.85(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3856
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8351
_exptl_absorpt_correction_T_max  0.9123
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48380
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         66.94
_reflns_number_total             19328
_reflns_number_gt                16658
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0819P)²+4.0561P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19328
_refine_ls_number_parameters     1108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.045815(15) 0.740303(13) 0.843254(10) 0.01891(8) Uani 1 1 d . . .
Cu2 Cu -0.008383(15) 0.837371(12) 0.797815(10) 0.01711(8) Uani 1 1 d . . .
Cu3 Cu 0.092181(16) 0.840250(12) 0.885365(10) 0.01835(8) Uani 1 1 d . . .
O1 O -0.44369(10) 0.72096(11) 0.86033(7) 0.0512(5) Uani 1 1 d . . .
O2 O -0.64099(9) 0.62688(8) 1.00483(6) 0.0357(4) Uani 1 1 d . . .
N1 N -0.34606(12) 0.70650(12) 0.93132(9) 0.0439(6) Uani 1 1 d . . .
H1A H -0.3358 0.6899 0.9610 0.053 Uiso 1 1 calc R . .
O3 O 0.38415(10) 0.66100(10) 0.68254(8) 0.0517(5) Uani 1 1 d . . .
O4 O 0.73446(9) 0.63087(8) 0.68295(6) 0.0327(4) Uani 1 1 d . . .
N2 N 0.43406(11) 0.71591(10) 0.75119(8) 0.0373(5) Uani 1 1 d . . .
H2A H 0.4774 0.7261 0.7726 0.045 Uiso 1 1 calc R . .
C1 C -0.01724(11) 0.80833(9) 0.87592(7) 0.0206(4) Uani 1 1 d . . .
C2 C -0.07819(12) 0.79613(10) 0.88485(8) 0.0239(4) Uani 1 1 d . . .
C3 C -0.14784(12) 0.77696(10) 0.89661(8) 0.0257(4) Uani 1 1 d . . .
C4 C -0.22095(12) 0.78455(10) 0.86302(8) 0.0273(5) Uani 1 1 d . . .
H4A H -0.2249 0.8058 0.8329 0.033 Uiso 1 1 calc R . .
C5 C -0.28719(13) 0.76172(11) 0.87296(9) 0.0323(5) Uani 1 1 d . . .
H5A H -0.3358 0.7674 0.8497 0.039 Uiso 1 1 calc R . .
C6 C -0.28249(13) 0.73047(13) 0.91692(10) 0.0374(6) Uani 1 1 d . . .
C7 C -0.21010(14) 0.72331(14) 0.95079(10) 0.0429(7) Uani 1 1 d . . .
H7A H -0.2063 0.7024 0.9810 0.052 Uiso 1 1 calc R . .
C8 C -0.14456(14) 0.74615(13) 0.94086(9) 0.0371(6) Uani 1 1 d . . .
H8A H -0.0962 0.7409 0.9645 0.045 Uiso 1 1 calc R . .
C9 C -0.42150(14) 0.70593(13) 0.90492(10) 0.0393(6) Uani 1 1 d . . .
C10 C -0.47686(13) 0.68531(12) 0.93364(9) 0.0343(5) Uani 1 1 d . . .
C11 C -0.54836(13) 0.66456(11) 0.90689(9) 0.0319(5) Uani 1 1 d . . .
H11A H -0.5609 0.6641 0.8712 0.038 Uiso 1 1 calc R . .
C12 C -0.60141(13) 0.64461(11) 0.93173(9) 0.0314(5) Uani 1 1 d . . .
H12A H -0.6496 0.6297 0.9131 0.038 Uiso 1 1 calc R . .
C13 C -0.58466(12) 0.64630(10) 0.98387(9) 0.0280(5) Uani 1 1 d . . .
C14 C -0.51389(14) 0.66743(12) 1.01115(9) 0.0365(6) Uani 1 1 d . . .
H14A H -0.5018 0.6687 1.0468 0.044 Uiso 1 1 calc R . .
C15 C -0.46120(14) 0.68672(14) 0.98556(10) 0.0417(6) Uani 1 1 d . . .
H15A H -0.4128 0.7014 1.0042 0.050 Uiso 1 1 calc R . .
C16 C -0.62458(15) 0.62394(14) 1.05828(10) 0.0426(6) Uani 1 1 d . . .
H16A H -0.6701 0.6097 1.0682 0.064 Uiso 1 1 calc R . .
H16B H -0.6112 0.6626 1.0725 0.064 Uiso 1 1 calc R . .
H16C H -0.5812 0.5975 1.0709 0.064 Uiso 1 1 calc R . .
C17 C 0.10272(11) 0.80840(9) 0.80904(7) 0.0209(4) Uani 1 1 d . . .
C18 C 0.16320(12) 0.79809(10) 0.79836(8) 0.0235(4) Uani 1 1 d . . .
C19 C 0.23239(12) 0.78087(10) 0.78517(8) 0.0255(4) Uani 1 1 d . . .
C20 C 0.30602(12) 0.78902(10) 0.81720(9) 0.0284(5) Uani 1 1 d . . .
H20A H 0.3113 0.8098 0.8477 0.034 Uiso 1 1 calc R . .
C21 C 0.37110(13) 0.76731(11) 0.80523(9) 0.0309(5) Uani 1 1 d . . .
H21A H 0.4204 0.7731 0.8277 0.037 Uiso 1 1 calc R . .
C22 C 0.36538(13) 0.73709(11) 0.76077(9) 0.0311(5) Uani 1 1 d . . .
C23 C 0.29206(13) 0.72952(13) 0.72747(9) 0.0363(6) Uani 1 1 d . . .
H23A H 0.2870 0.7096 0.6966 0.044 Uiso 1 1 calc R . .
C24 C 0.22785(13) 0.75116(12) 0.74005(9) 0.0325(5) Uani 1 1 d . . .
H24A H 0.1787 0.7458 0.7174 0.039 Uiso 1 1 calc R . .
C25 C 0.44052(13) 0.68145(11) 0.71244(9) 0.0307(5) Uani 1 1 d . . .
C26 C 0.51935(12) 0.66792(9) 0.70721(8) 0.0248(4) Uani 1 1 d . . .
C27 C 0.58828(13) 0.67646(10) 0.74488(9) 0.0299(5) Uani 1 1 d . . .
H27A H 0.5863 0.6921 0.7764 0.036 Uiso 1 1 calc R . .
C28 C 0.65839(13) 0.66215(10) 0.73610(9) 0.0299(5) Uani 1 1 d . . .
H28A H 0.7044 0.6670 0.7620 0.036 Uiso 1 1 calc R . .
C29 C 0.66246(12) 0.64068(10) 0.68953(9) 0.0266(4) Uani 1 1 d . . .
C30 C 0.59456(13) 0.63064(10) 0.65239(8) 0.0286(5) Uani 1 1 d . . .
H30A H 0.5965 0.6143 0.6211 0.034 Uiso 1 1 calc R . .
C31 C 0.52473(13) 0.64477(11) 0.66171(9) 0.0303(5) Uani 1 1 d . . .
H31A H 0.4787 0.6385 0.6361 0.036 Uiso 1 1 calc R . .
C32 C 0.73917(14) 0.60724(12) 0.63584(10) 0.0376(6) Uani 1 1 d . . .
H32A H 0.7935 0.6022 0.6358 0.056 Uiso 1 1 calc R . .
H32B H 0.7143 0.6337 0.6087 0.056 Uiso 1 1 calc R . .
H32C H 0.7130 0.5696 0.6307 0.056 Uiso 1 1 calc R . .
F1 F 0.21256(12) 0.85073(11) 0.52292(9) 0.0790(7) Uani 1 1 d . . .
P1 P 0.13521(3) 0.68469(2) 0.896191(18) 0.01948(11) Uani 1 1 d . . .
P2 P 0.18858(3) 0.79804(2) 0.945838(18) 0.01980(12) Uani 1 1 d . . .
C33 C 0.22004(11) 0.72825(9) 0.92609(8) 0.0219(4) Uani 1 1 d . . .
H33A H 0.2516 0.7074 0.9556 0.026 Uiso 1 1 calc R . .
H33B H 0.2521 0.7347 0.9021 0.026 Uiso 1 1 calc R . .
C34 C 0.17743(12) 0.62589(10) 0.86762(8) 0.0246(4) Uani 1 1 d . . .
C35 C 0.22317(13) 0.63936(11) 0.83465(8) 0.0312(5) Uani 1 1 d . . .
H35A H 0.2326 0.6787 0.8281 0.037 Uiso 1 1 calc R . .
C36 C 0.25478(15) 0.59545(14) 0.81148(10) 0.0423(6) Uani 1 1 d . . .
H36A H 0.2863 0.6051 0.7896 0.051 Uiso 1 1 calc R . .
C37 C 0.24073(18) 0.53798(14) 0.82006(11) 0.0487(7) Uani 1 1 d . . .
H37A H 0.2630 0.5081 0.8046 0.058 Uiso 1 1 calc R . .
C38 C 0.1939(2) 0.52437(13) 0.85142(12) 0.0517(7) Uani 1 1 d . . .
H38A H 0.1830 0.4849 0.8568 0.062 Uiso 1 1 calc R . .
C39 C 0.16254(15) 0.56795(11) 0.87508(10) 0.0368(5) Uani 1 1 d . . .
H39A H 0.1306 0.5580 0.8966 0.044 Uiso 1 1 calc R . .
C40 C 0.10762(12) 0.64976(9) 0.94829(8) 0.0220(4) Uani 1 1 d . . .
C41 C 0.16012(13) 0.61703(10) 0.98387(8) 0.0286(5) Uani 1 1 d . . .
H41A H 0.2118 0.6127 0.9814 0.034 Uiso 1 1 calc R . .
C42 C 0.13686(15) 0.59090(11) 1.02276(9) 0.0358(5) Uani 1 1 d . . .
H42A H 0.1725 0.5684 1.0468 0.043 Uiso 1 1 calc R . .
C43 C 0.06144(16) 0.59737(12) 1.02676(10) 0.0384(6) Uani 1 1 d . . .
H43A H 0.0457 0.5797 1.0537 0.046 Uiso 1 1 calc R . .
C44 C 0.00943(15) 0.62957(12) 0.99139(10) 0.0379(6) Uani 1 1 d . . .
H44A H -0.0422 0.6339 0.9940 0.046 Uiso 1 1 calc R . .
C45 C 0.03238(13) 0.65535(10) 0.95234(9) 0.0284(5) Uani 1 1 d . . .
H45A H -0.0038 0.6772 0.9280 0.034 Uiso 1 1 calc R . .
C46 C 0.15891(12) 0.78037(9) 1.00284(7) 0.0229(4) Uani 1 1 d . . .
C47 C 0.20835(14) 0.75178(10) 1.04297(8) 0.0287(5) Uani 1 1 d . . .
H47A H 0.2597 0.7430 1.0418 0.034 Uiso 1 1 calc R . .
C48 C 0.18235(15) 0.73615(11) 1.08457(9) 0.0350(5) Uani 1 1 d . . .
H48A H 0.2159 0.7163 1.1117 0.042 Uiso 1 1 calc R . .
C49 C 0.10819(16) 0.74919(11) 1.08670(9) 0.0360(5) Uani 1 1 d . . .
H49A H 0.0907 0.7382 1.1152 0.043 Uiso 1 1 calc R . .
C50 C 0.05883(15) 0.77838(12) 1.04719(9) 0.0362(5) Uani 1 1 d . . .
H50A H 0.0079 0.7879 1.0489 0.043 Uiso 1 1 calc R . .
C51 C 0.08415(13) 0.79366(10) 1.00526(8) 0.0278(5) Uani 1 1 d . . .
H51A H 0.0503 0.8133 0.9781 0.033 Uiso 1 1 calc R . .
C52 C 0.28032(13) 0.83583(10) 0.97074(8) 0.0285(5) Uani 1 1 d . . .
C53 C 0.27807(15) 0.88662(11) 0.99828(10) 0.0408(6) Uani 1 1 d . . .
H53A H 0.2310 0.8988 1.0050 0.049 Uiso 1 1 calc R . .
C54 C 0.34480(18) 0.91899(14) 1.01571(14) 0.0594(9) Uani 1 1 d . . .
H54A H 0.3433 0.9534 1.0344 0.071 Uiso 1 1 calc R . .
C55 C 0.41299(18) 0.90163(15) 1.00609(14) 0.0624(10) Uani 1 1 d . . .
H55A H 0.4583 0.9243 1.0179 0.075 Uiso 1 1 calc R . .
C56 C 0.41620(15) 0.85176(16) 0.97944(12) 0.0517(8) Uani 1 1 d . . .
H56A H 0.4636 0.8400 0.9729 0.062 Uiso 1 1 calc R . .
C57 C 0.34984(13) 0.81827(13) 0.96188(9) 0.0362(6) Uani 1 1 d . . .
H57A H 0.3523 0.7835 0.9439 0.043 Uiso 1 1 calc R . .
P3 P -0.04278(3) 0.68036(2) 0.794489(18) 0.01866(11) Uani 1 1 d . . .
P4 P -0.09890(3) 0.78872(2) 0.738054(18) 0.01787(11) Uani 1 1 d . . .
C58 C -0.12894(11) 0.72095(9) 0.76254(7) 0.0193(4) Uani 1 1 d . . .
H58A H -0.1606 0.7296 0.7863 0.023 Uiso 1 1 calc R . .
H58B H -0.1605 0.6976 0.7346 0.023 Uiso 1 1 calc R . .
C59 C -0.07980(12) 0.62362(9) 0.82828(8) 0.0229(4) Uani 1 1 d . . .
C60 C -0.13967(13) 0.63349(11) 0.85103(9) 0.0303(5) Uani 1 1 d . . .
H60A H -0.1663 0.6695 0.8462 0.036 Uiso 1 1 calc R . .
C61 C -0.16089(16) 0.59082(12) 0.88096(10) 0.0392(6) Uani 1 1 d . . .
H61A H -0.2024 0.5975 0.8960 0.047 Uiso 1 1 calc R . .
C62 C -0.12130(16) 0.53881(12) 0.88870(10) 0.0408(6) Uani 1 1 d . . .
H62A H -0.1351 0.5100 0.9095 0.049 Uiso 1 1 calc R . .
C63 C -0.06222(15) 0.52865(11) 0.86643(10) 0.0370(6) Uani 1 1 d . . .
H63A H -0.0355 0.4927 0.8717 0.044 Uiso 1 1 calc R . .
C64 C -0.04112(13) 0.57035(10) 0.83628(9) 0.0303(5) Uani 1 1 d . . .
H64A H -0.0002 0.5628 0.8209 0.036 Uiso 1 1 calc R . .
C65 C -0.01636(12) 0.63967(9) 0.74485(8) 0.0228(4) Uani 1 1 d . . .
C66 C -0.06584(13) 0.59829(10) 0.71665(9) 0.0287(5) Uani 1 1 d . . .
H66A H -0.1146 0.5912 0.7232 0.034 Uiso 1 1 calc R . .
C67 C -0.04424(15) 0.56764(11) 0.67920(10) 0.0365(5) Uani 1 1 d . . .
H67A H -0.0779 0.5393 0.6603 0.044 Uiso 1 1 calc R . .
C68 C 0.02650(16) 0.57830(12) 0.66925(10) 0.0408(6) Uani 1 1 d . . .
H68A H 0.0412 0.5574 0.6434 0.049 Uiso 1 1 calc R . .
C69 C 0.07566(15) 0.61922(12) 0.69680(10) 0.0388(6) Uani 1 1 d . . .
H69A H 0.1241 0.6264 0.6898 0.047 Uiso 1 1 calc R . .
C70 C 0.05477(13) 0.64987(10) 0.73457(9) 0.0289(5) Uani 1 1 d . . .
H70A H 0.0890 0.6779 0.7535 0.035 Uiso 1 1 calc R . .
C71 C -0.06757(12) 0.76498(9) 0.68304(7) 0.0213(4) Uani 1 1 d . . .
C72 C -0.11500(13) 0.72977(10) 0.64629(8) 0.0278(5) Uani 1 1 d . . .
H72A H -0.1651 0.7194 0.6490 0.033 Uiso 1 1 calc R . .
C73 C -0.08875(15) 0.71009(11) 0.60601(9) 0.0334(5) Uani 1 1 d . . .
H73A H -0.1206 0.6856 0.5816 0.040 Uiso 1 1 calc R . .
C74 C -0.01647(15) 0.72588(11) 0.60125(9) 0.0339(5) Uani 1 1 d . . .
H74A H 0.0012 0.7122 0.5736 0.041 Uiso 1 1 calc R . .
C75 C 0.03028(13) 0.76162(11) 0.63671(9) 0.0308(5) Uani 1 1 d . . .
H75A H 0.0794 0.7732 0.6330 0.037 Uiso 1 1 calc R . .
C76 C 0.00486(12) 0.78045(10) 0.67773(8) 0.0239(4) Uani 1 1 d . . .
H76A H 0.0374 0.8042 0.7024 0.029 Uiso 1 1 calc R . .
C77 C -0.19099(12) 0.82377(9) 0.70969(7) 0.0230(4) Uani 1 1 d . . .
C78 C -0.26057(13) 0.80644(11) 0.71919(8) 0.0294(5) Uani 1 1 d . . .
H78A H -0.2618 0.7736 0.7398 0.035 Uiso 1 1 calc R . .
C79 C -0.32823(14) 0.83688(13) 0.69860(9) 0.0394(6) Uani 1 1 d . . .
H79A H -0.3754 0.8250 0.7054 0.047 Uiso 1 1 calc R . .
C80 C -0.32693(16) 0.88451(12) 0.66822(10) 0.0435(7) Uani 1 1 d . . .
H80A H -0.3732 0.9052 0.6541 0.052 Uiso 1 1 calc R . .
C81 C -0.25830(16) 0.90187(11) 0.65848(10) 0.0436(7) Uani 1 1 d . . .
H81A H -0.2576 0.9344 0.6374 0.052 Uiso 1 1 calc R . .
C82 C -0.19060(14) 0.87222(10) 0.67921(9) 0.0312(5) Uani 1 1 d . . .
H82A H -0.1436 0.8848 0.6727 0.037 Uiso 1 1 calc R . .
P5 P 0.10205(3) 0.93873(2) 0.886542(18) 0.02029(11) Uani 1 1 d . . .
P6 P -0.03391(3) 0.93450(2) 0.794093(18) 0.01960(11) Uani 1 1 d . . .
C83 C 0.01005(12) 0.97205(9) 0.85379(8) 0.0238(4) Uani 1 1 d . . .
H83A H 0.0188 1.0132 0.8468 0.029 Uiso 1 1 calc R . .
H83B H -0.0260 0.9707 0.8757 0.029 Uiso 1 1 calc R . .
C84 C 0.17315(12) 0.96834(10) 0.85647(8) 0.0259(4) Uani 1 1 d . . .
C85 C 0.17012(15) 1.02468(11) 0.83737(9) 0.0355(5) Uani 1 1 d . . .
H85A H 0.1299 1.0502 0.8404 0.043 Uiso 1 1 calc R . .
C86 C 0.22608(17) 1.04322(13) 0.81405(11) 0.0451(7) Uani 1 1 d . . .
H86A H 0.2240 1.0815 0.8011 0.054 Uiso 1 1 calc R . .
C87 C 0.28487(17) 1.00635(13) 0.80952(11) 0.0458(7) Uani 1 1 d . . .
H87A H 0.3223 1.0190 0.7928 0.055 Uiso 1 1 calc R . .
C88 C 0.28902(16) 0.95112(13) 0.82927(12) 0.0461(7) Uani 1 1 d . . .
H88A H 0.3301 0.9261 0.8269 0.055 Uiso 1 1 calc R . .
C89 C 0.23306(14) 0.93223(11) 0.85257(10) 0.0348(5) Uani 1 1 d . . .
H89A H 0.2360 0.8941 0.8660 0.042 Uiso 1 1 calc R . .
C90 C 0.11928(13) 0.97536(11) 0.94726(8) 0.0295(5) Uani 1 1 d . . .
C91 C 0.16984(19) 1.02076(15) 0.96169(12) 0.0559(8) Uani 1 1 d . . .
H91A H 0.1968 1.0363 0.9391 0.067 Uiso 1 1 calc R . .
C92 C 0.1811(2) 1.0437(2) 1.00980(15) 0.0784(12) Uani 1 1 d . . .
H92A H 0.2166 1.0747 1.0198 0.094 Uiso 1 1 calc R . .
C93 C 0.1427(2) 1.0229(2) 1.04268(12) 0.0719(11) Uani 1 1 d . . .
H93A H 0.1505 1.0396 1.0751 0.086 Uiso 1 1 calc R . .
C94 C 0.09318(19) 0.97823(16) 1.02911(10) 0.0552(8) Uani 1 1 d . . .
H94A H 0.0657 0.9637 1.0519 0.066 Uiso 1 1 calc R . .
C95 C 0.08230(16) 0.95343(12) 0.98185(9) 0.0389(6) Uani 1 1 d . . .
H95A H 0.0490 0.9210 0.9731 0.047 Uiso 1 1 calc R . .
C96 C -0.13486(12) 0.95581(9) 0.78633(8) 0.0240(4) Uani 1 1 d . . .
C97 C -0.17468(13) 0.92651(11) 0.81582(10) 0.0349(5) Uani 1 1 d . . .
H97A H -0.1486 0.8977 0.8385 0.042 Uiso 1 1 calc R . .
C98 C -0.25144(15) 0.93815(12) 0.81303(13) 0.0459(7) Uani 1 1 d . . .
H98A H -0.2774 0.9179 0.8340 0.055 Uiso 1 1 calc R . .
C99 C -0.29017(15) 0.97957(13) 0.77949(11) 0.0457(7) Uani 1 1 d . . .
H99A H -0.3431 0.9875 0.7770 0.055 Uiso 1 1 calc R . .
C100 C -0.25143(17) 1.00916(13) 0.74988(10) 0.0471(7) Uani 1 1 d . . .
H10A H -0.2779 1.0377 0.7270 0.056 Uiso 1 1 calc R . .
C101 C -0.17408(15) 0.99780(11) 0.75307(9) 0.0368(6) Uani 1 1 d . . .
H10B H -0.1479 1.0187 0.7326 0.044 Uiso 1 1 calc R . .
C102 C 0.00058(12) 0.97305(10) 0.74617(8) 0.0258(4) Uani 1 1 d . . .
C103 C 0.02967(15) 0.94033(11) 0.71302(10) 0.0376(6) Uani 1 1 d . . .
H10C H 0.0313 0.8993 0.7160 0.045 Uiso 1 1 calc R . .
C104 C 0.05650(18) 0.96680(14) 0.67540(12) 0.0518(7) Uani 1 1 d . . .
H10D H 0.0761 0.9439 0.6527 0.062 Uiso 1 1 calc R . .
C105 C 0.05472(16) 1.02630(13) 0.67095(10) 0.0435(6) Uani 1 1 d . . .
H10E H 0.0732 1.0444 0.6453 0.052 Uiso 1 1 calc R . .
C106 C 0.02624(19) 1.05941(12) 0.70365(10) 0.0473(7) Uani 1 1 d . . .
H10F H 0.0248 1.1004 0.7004 0.057 Uiso 1 1 calc R . .
C107 C -0.00050(18) 1.03318(11) 0.74150(9) 0.0410(6) Uani 1 1 d . . .
H10G H -0.0196 1.0563 0.7642 0.049 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 C17 2.209(2) . ?
Cu1 C1 2.250(2) . ?
Cu1 P1 2.2700(5) . ?
Cu1 P3 2.2705(6) . ?
Cu1 Cu3 2.6204(4) . ?
Cu1 Cu2 2.6288(4) . ?
Cu2 C17 2.047(2) . ?
Cu2 P6 2.2849(6) . ?
Cu2 P4 2.2902(5) . ?
Cu2 C1 2.296(2) . ?
Cu2 Cu3 2.6191(4) . ?
Cu3 C1 2.047(2) . ?
Cu3 C17 2.278(2) . ?
Cu3 P5 2.2793(6) . ?
Cu3 P2 2.2904(5) . ?
O1 C9 1.240(3) . ?
O2 C13 1.359(3) . ?
O2 C16 1.427(3) . ?
N1 C9 1.363(3) . ?
N1 C6 1.410(3) . ?
O3 C25 1.224(3) . ?
O4 C29 1.365(3) . ?
O4 C32 1.429(3) . ?
N2 C25 1.359(3) . ?
N2 C22 1.409(3) . ?
C1 C2 1.211(3) . ?
C2 C3 1.436(3) . ?
C3 C8 1.399(3) . ?
C3 C4 1.410(3) . ?
C4 C5 1.387(3) . ?
C5 C6 1.393(4) . ?
C6 C7 1.402(4) . ?
C7 C8 1.376(4) . ?
C9 C10 1.494(3) . ?
C10 C11 1.391(3) . ?
C10 C15 1.386(4) . ?
C11 C12 1.382(3) . ?
C12 C13 1.391(3) . ?
C13 C14 1.388(3) . ?
C14 C15 1.386(4) . ?
C17 C18 1.215(3) . ?
C18 C19 1.433(3) . ?
C19 C20 1.401(3) . ?
C19 C24 1.403(3) . ?
C20 C21 1.383(3) . ?
C21 C22 1.390(4) . ?
C22 C23 1.409(3) . ?
C23 C24 1.376(3) . ?
C25 C26 1.488(3) . ?
C26 C31 1.387(3) . ?
C26 C27 1.411(3) . ?
C27 C28 1.377(3) . ?
C28 C29 1.393(3) . ?
C29 C30 1.396(3) . ?
C30 C31 1.378(3) . ?
P1 C40 1.819(2) . ?
P1 C34 1.826(2) . ?
P1 C33 1.834(2) . ?
P2 C46 1.826(2) . ?
P2 C52 1.833(2) . ?
P2 C33 1.833(2) . ?
C34 C39 1.389(3) . ?
C34 C35 1.403(3) . ?
C35 C36 1.392(4) . ?
C36 C37 1.381(5) . ?
C37 C38 1.384(5) . ?
C38 C39 1.391(4) . ?
C40 C45 1.386(3) . ?
C40 C41 1.396(3) . ?
C41 C42 1.381(3) . ?
C42 C43 1.391(4) . ?
C43 C44 1.382(4) . ?
C44 C45 1.379(3) . ?
C46 C51 1.391(3) . ?
C46 C47 1.394(3) . ?
C47 C48 1.388(3) . ?
C48 C49 1.377(4) . ?
C49 C50 1.390(4) . ?
C50 C51 1.388(3) . ?
C52 C57 1.388(4) . ?
C52 C53 1.402(4) . ?
C53 C54 1.388(4) . ?
C54 C55 1.373(6) . ?
C55 C56 1.374(5) . ?
C56 C57 1.397(4) . ?
P3 C65 1.817(2) . ?
P3 C59 1.825(2) . ?
P3 C58 1.829(2) . ?
P4 C77 1.825(2) . ?
P4 C71 1.827(2) . ?
P4 C58 1.836(2) . ?
C59 C60 1.390(3) . ?
C59 C64 1.401(3) . ?
C60 C61 1.397(3) . ?
C61 C62 1.383(4) . ?
C62 C63 1.370(4) . ?
C63 C64 1.384(3) . ?
C65 C70 1.393(3) . ?
C65 C66 1.397(3) . ?
C66 C67 1.384(3) . ?
C67 C68 1.384(4) . ?
C68 C69 1.380(4) . ?
C69 C70 1.385(4) . ?
C71 C76 1.388(3) . ?
C71 C72 1.404(3) . ?
C72 C73 1.386(3) . ?
C73 C74 1.383(4) . ?
C74 C75 1.386(4) . ?
C75 C76 1.390(3) . ?
C77 C78 1.395(3) . ?
C77 C82 1.399(3) . ?
C78 C79 1.391(3) . ?
C79 C80 1.385(4) . ?
C80 C81 1.382(5) . ?
C81 C82 1.383(3) . ?
P5 C84 1.818(2) . ?
P5 C90 1.828(2) . ?
P5 C83 1.835(2) . ?
P6 C102 1.823(2) . ?
P6 C96 1.833(2) . ?
P6 C83 1.848(2) . ?
C84 C89 1.384(4) . ?
C84 C85 1.398(3) . ?
C85 C86 1.387(4) . ?
C86 C87 1.384(5) . ?
C87 C88 1.380(4) . ?
C88 C89 1.389(4) . ?
C90 C91 1.376(4) . ?
C90 C95 1.386(4) . ?
C91 C92 1.393(5) . ?
C92 C93 1.357(6) . ?
C93 C94 1.348(6) . ?
C94 C95 1.389(4) . ?
C96 C97 1.385(4) . ?
C96 C101 1.395(3) . ?
C97 C98 1.384(4) . ?
C98 C99 1.387(4) . ?
C99 C100 1.378(5) . ?
C100 C101 1.390(4) . ?
C102 C103 1.384(4) . ?
C102 C107 1.393(3) . ?
C103 C104 1.388(4) . ?
C104 C105 1.378(4) . ?
C105 C106 1.373(4) . ?
C106 C107 1.391(4) . ?

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
C17 Cu1 C1 90.36(8) . . ?
C17 Cu1 P1 110.45(5) . . ?
C1 Cu1 P1 118.79(5) . . ?
C17 Cu1 P3 120.66(5) . . ?
C1 Cu1 P3 108.37(5) . . ?
P1 Cu1 P3 107.99(2) . . ?
C17 Cu1 Cu3 55.51(5) . . ?
C1 Cu1 Cu3 48.99(5) . . ?
P1 Cu1 Cu3 96.928(17) . . ?
P3 Cu1 Cu3 153.340(19) . . ?
C17 Cu1 Cu2 49.12(5) . . ?
C1 Cu1 Cu2 55.48(5) . . ?
P1 Cu1 Cu2 154.522(19) . . ?
P3 Cu1 Cu2 96.850(16) . . ?
Cu3 Cu1 Cu2 59.861(11) . . ?
C17 Cu2 P6 120.20(6) . . ?
C17 Cu2 P4 115.63(6) . . ?
P6 Cu2 P4 110.59(2) . . ?
C17 Cu2 C1 93.33(8) . . ?
P6 Cu2 C1 105.54(5) . . ?
P4 Cu2 C1 109.00(5) . . ?
C17 Cu2 Cu3 56.88(6) . . ?
P6 Cu2 Cu3 95.713(16) . . ?
P4 Cu2 Cu3 150.494(18) . . ?
C1 Cu2 Cu3 48.69(5) . . ?
C17 Cu2 Cu1 54.70(6) . . ?
P6 Cu2 Cu1 154.549(18) . . ?
P4 Cu2 Cu1 91.890(17) . . ?
C1 Cu2 Cu1 53.86(5) . . ?
Cu3 Cu2 Cu1 59.910(10) . . ?
C1 Cu3 C17 93.83(8) . . ?
C1 Cu3 P5 115.39(6) . . ?
C17 Cu3 P5 108.10(6) . . ?
C1 Cu3 P2 117.41(6) . . ?
C17 Cu3 P2 108.06(5) . . ?
P5 Cu3 P2 111.86(2) . . ?
C1 Cu3 Cu2 57.38(6) . . ?
C17 Cu3 Cu2 48.80(5) . . ?
P5 Cu3 Cu2 94.081(16) . . ?
P2 Cu3 Cu2 150.964(19) . . ?
C1 Cu3 Cu1 56.03(6) . . ?
C17 Cu3 Cu1 53.06(5) . . ?
P5 Cu3 Cu1 154.000(18) . . ?
P2 Cu3 Cu1 92.482(17) . . ?
Cu2 Cu3 Cu1 60.229(10) . . ?
C13 O2 C16 118.17(18) . . ?
C9 N1 C6 128.0(2) . . ?
C29 O4 C32 117.27(18) . . ?
C25 N2 C22 127.0(2) . . ?
C2 C1 Cu3 160.15(18) . . ?
C2 C1 Cu1 119.21(17) . . ?
Cu3 C1 Cu1 74.98(7) . . ?
C2 C1 Cu2 122.50(16) . . ?
Cu3 C1 Cu2 73.93(6) . . ?
Cu1 C1 Cu2 70.66(6) . . ?
C1 C2 C3 175.2(2) . . ?
C8 C3 C4 117.5(2) . . ?
C8 C3 C2 120.4(2) . . ?
C4 C3 C2 122.0(2) . . ?
C5 C4 C3 121.5(2) . . ?
C6 C5 C4 120.1(2) . . ?
C5 C6 C7 118.8(2) . . ?
C5 C6 N1 124.9(2) . . ?
C7 C6 N1 116.3(2) . . ?
C8 C7 C6 121.0(2) . . ?
C7 C8 C3 121.2(2) . . ?
O1 C9 N1 123.5(2) . . ?
O1 C9 C10 121.6(2) . . ?
N1 C9 C10 115.0(2) . . ?
C11 C10 C15 118.2(2) . . ?
C11 C10 C9 118.4(2) . . ?
C15 C10 C9 123.4(2) . . ?
C12 C11 C10 120.6(2) . . ?
C11 C12 C13 120.4(2) . . ?
O2 C13 C14 124.1(2) . . ?
O2 C13 C12 116.1(2) . . ?
C14 C13 C12 119.8(2) . . ?
C13 C14 C15 118.9(2) . . ?
C10 C15 C14 122.0(2) . . ?
C18 C17 Cu2 156.79(17) . . ?
C18 C17 Cu1 119.95(17) . . ?
Cu2 C17 Cu1 76.18(7) . . ?
C18 C17 Cu3 124.96(16) . . ?
Cu2 C17 Cu3 74.32(7) . . ?
Cu1 C17 Cu3 71.43(6) . . ?
C17 C18 C19 175.1(2) . . ?
C20 C19 C24 117.2(2) . . ?
C20 C19 C18 122.7(2) . . ?
C24 C19 C18 120.0(2) . . ?
C21 C20 C19 121.1(2) . . ?
C20 C21 C22 120.9(2) . . ?
C21 C22 C23 119.0(2) . . ?
C21 C22 N2 117.8(2) . . ?
C23 C22 N2 123.3(2) . . ?
C24 C23 C22 119.5(2) . . ?
C23 C24 C19 122.4(2) . . ?
O3 C25 N2 122.3(2) . . ?
O3 C25 C26 119.7(2) . . ?
N2 C25 C26 118.0(2) . . ?
C31 C26 C27 118.0(2) . . ?
C31 C26 C25 116.9(2) . . ?
C27 C26 C25 125.1(2) . . ?
C28 C27 C26 120.3(2) . . ?
C27 C28 C29 120.6(2) . . ?
O4 C29 C28 116.9(2) . . ?
O4 C29 C30 123.5(2) . . ?
C28 C29 C30 119.6(2) . . ?
C31 C30 C29 119.2(2) . . ?
C30 C31 C26 122.2(2) . . ?
C40 P1 C34 103.59(10) . . ?
C40 P1 C33 104.38(9) . . ?
C34 P1 C33 102.39(10) . . ?
C40 P1 Cu1 117.94(7) . . ?
C34 P1 Cu1 116.45(7) . . ?
C33 P1 Cu1 110.35(7) . . ?
C46 P2 C52 102.30(10) . . ?
C46 P2 C33 103.69(10) . . ?
C52 P2 C33 102.44(10) . . ?
C46 P2 Cu3 112.95(7) . . ?
C52 P2 Cu3 120.58(7) . . ?
C33 P2 Cu3 112.94(7) . . ?
P2 C33 P1 109.44(10) . . ?
C39 C34 C35 118.3(2) . . ?
C39 C34 P1 122.41(18) . . ?
C35 C34 P1 119.16(18) . . ?
C36 C35 C34 120.5(2) . . ?
C37 C36 C35 120.5(3) . . ?
C36 C37 C38 119.3(3) . . ?
C37 C38 C39 120.5(3) . . ?
C34 C39 C38 120.8(3) . . ?
C45 C40 C41 119.3(2) . . ?
C45 C40 P1 119.06(16) . . ?
C41 C40 P1 121.61(17) . . ?
C42 C41 C40 119.9(2) . . ?
C41 C42 C43 120.2(2) . . ?
C44 C43 C42 119.8(2) . . ?
C45 C44 C43 120.0(2) . . ?
C44 C45 C40 120.7(2) . . ?
C51 C46 C47 119.5(2) . . ?
C51 C46 P2 118.99(16) . . ?
C47 C46 P2 121.47(17) . . ?
C48 C47 C46 119.9(2) . . ?
C49 C48 C47 120.4(2) . . ?
C48 C49 C50 120.1(2) . . ?
C51 C50 C49 119.8(2) . . ?
C50 C51 C46 120.3(2) . . ?
C57 C52 C53 119.3(2) . . ?
C57 C52 P2 123.7(2) . . ?
C53 C52 P2 117.03(19) . . ?
C54 C53 C52 119.8(3) . . ?
C55 C54 C53 120.4(3) . . ?
C56 C55 C54 120.4(3) . . ?
C55 C56 C57 120.1(3) . . ?
C52 C57 C56 120.0(3) . . ?
C65 P3 C59 102.11(10) . . ?
C65 P3 C58 104.57(9) . . ?
C59 P3 C58 103.98(9) . . ?
C65 P3 Cu1 118.93(7) . . ?
C59 P3 Cu1 115.17(7) . . ?
C58 P3 Cu1 110.52(7) . . ?
C77 P4 C71 102.24(9) . . ?
C77 P4 C58 102.57(10) . . ?
C71 P4 C58 103.22(9) . . ?
C77 P4 Cu2 119.24(7) . . ?
C71 P4 Cu2 115.63(7) . . ?
C58 P4 Cu2 111.94(6) . . ?
P3 C58 P4 108.84(10) . . ?
C60 C59 C64 118.7(2) . . ?
C60 C59 P3 122.20(17) . . ?
C64 C59 P3 118.73(17) . . ?
C59 C60 C61 120.4(2) . . ?
C62 C61 C60 119.8(2) . . ?
C63 C62 C61 120.2(2) . . ?
C62 C63 C64 120.5(2) . . ?
C63 C64 C59 120.3(2) . . ?
C70 C65 C66 119.1(2) . . ?
C70 C65 P3 119.40(17) . . ?
C66 C65 P3 121.47(17) . . ?
C67 C66 C65 120.4(2) . . ?
C66 C67 C68 119.9(2) . . ?
C69 C68 C67 120.1(2) . . ?
C68 C69 C70 120.4(2) . . ?
C69 C70 C65 120.0(2) . . ?
C76 C71 C72 118.9(2) . . ?
C76 C71 P4 120.08(16) . . ?
C72 C71 P4 120.95(17) . . ?
C73 C72 C71 120.0(2) . . ?
C74 C73 C72 120.3(2) . . ?
C73 C74 C75 120.2(2) . . ?
C76 C75 C74 119.7(2) . . ?
C71 C76 C75 120.8(2) . . ?
C78 C77 C82 118.8(2) . . ?
C78 C77 P4 123.08(17) . . ?
C82 C77 P4 118.01(18) . . ?
C77 C78 C79 120.4(2) . . ?
C80 C79 C78 120.1(3) . . ?
C81 C80 C79 119.9(2) . . ?
C82 C81 C80 120.4(3) . . ?
C81 C82 C77 120.4(2) . . ?
C84 P5 C90 105.47(11) . . ?
C84 P5 C83 105.30(10) . . ?
C90 P5 C83 100.28(10) . . ?
C84 P5 Cu3 115.40(8) . . ?
C90 P5 Cu3 117.94(8) . . ?
C83 P5 Cu3 110.74(7) . . ?
C102 P6 C96 106.82(10) . . ?
C102 P6 C83 105.57(10) . . ?
C96 P6 C83 99.42(9) . . ?
C102 P6 Cu2 114.24(8) . . ?
C96 P6 Cu2 116.65(7) . . ?
C83 P6 Cu2 112.63(7) . . ?
P5 C83 P6 111.59(11) . . ?
C89 C84 C85 119.2(2) . . ?
C89 C84 P5 117.06(17) . . ?
C85 C84 P5 123.75(19) . . ?
C86 C85 C84 119.8(3) . . ?
C87 C86 C85 120.5(3) . . ?
C88 C87 C86 119.9(2) . . ?
C87 C88 C89 119.9(3) . . ?
C84 C89 C88 120.7(2) . . ?
C91 C90 C95 118.3(2) . . ?
C91 C90 P5 124.2(2) . . ?
C95 C90 P5 117.38(19) . . ?
C90 C91 C92 119.4(3) . . ?
C93 C92 C91 121.6(3) . . ?
C94 C93 C92 119.7(3) . . ?
C93 C94 C95 120.1(3) . . ?
C90 C95 C94 121.0(3) . . ?
C97 C96 C101 118.4(2) . . ?
C97 C96 P6 116.08(16) . . ?
C101 C96 P6 125.51(19) . . ?
C96 C97 C98 121.6(2) . . ?
C97 C98 C99 119.5(3) . . ?
C100 C99 C98 119.6(2) . . ?
C99 C100 C101 120.8(2) . . ?
C96 C101 C100 120.0(3) . . ?
C103 C102 C107 118.8(2) . . ?
C103 C102 P6 117.63(18) . . ?
C107 C102 P6 123.60(19) . . ?
C104 C103 C102 120.7(2) . . ?
C105 C104 C103 120.0(3) . . ?
C106 C105 C104 120.0(2) . . ?
C105 C106 C107 120.3(3) . . ?
C106 C107 C102 120.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Cu1 Cu2 C17 127.26(9) . . . . ?
P1 Cu1 Cu2 C17 42.09(8) . . . . ?
P3 Cu1 Cu2 C17 -125.13(7) . . . . ?
Cu3 Cu1 Cu2 C17 68.69(7) . . . . ?
C17 Cu1 Cu2 P6 -86.92(8) . . . . ?
C1 Cu1 Cu2 P6 40.33(7) . . . . ?
P1 Cu1 Cu2 P6 -44.83(7) . . . . ?
P3 Cu1 Cu2 P6 147.95(4) . . . . ?
Cu3 Cu1 Cu2 P6 -18.23(4) . . . . ?
C17 Cu1 Cu2 P4 120.46(7) . . . . ?
C1 Cu1 Cu2 P4 -112.29(6) . . . . ?
P1 Cu1 Cu2 P4 162.55(4) . . . . ?
P3 Cu1 Cu2 P4 -4.67(2) . . . . ?
Cu3 Cu1 Cu2 P4 -170.854(18) . . . . ?
C17 Cu1 Cu2 C1 -127.26(9) . . . . ?
P1 Cu1 Cu2 C1 -85.17(8) . . . . ?
P3 Cu1 Cu2 C1 107.62(6) . . . . ?
Cu3 Cu1 Cu2 C1 -58.57(6) . . . . ?
C17 Cu1 Cu2 Cu3 -68.69(7) . . . . ?
C1 Cu1 Cu2 Cu3 58.57(6) . . . . ?
P1 Cu1 Cu2 Cu3 -26.60(4) . . . . ?
P3 Cu1 Cu2 Cu3 166.184(18) . . . . ?
C17 Cu2 Cu3 C1 -131.73(10) . . . . ?
P6 Cu2 Cu3 C1 105.70(7) . . . . ?
P4 Cu2 Cu3 C1 -47.72(8) . . . . ?
Cu1 Cu2 Cu3 C1 -66.53(7) . . . . ?
P6 Cu2 Cu3 C17 -122.57(7) . . . . ?
P4 Cu2 Cu3 C17 84.02(8) . . . . ?
C1 Cu2 Cu3 C17 131.73(10) . . . . ?
Cu1 Cu2 Cu3 C17 65.20(7) . . . . ?
C17 Cu2 Cu3 P5 110.57(7) . . . . ?
P6 Cu2 Cu3 P5 -12.00(2) . . . . ?
P4 Cu2 Cu3 P5 -165.41(4) . . . . ?
C1 Cu2 Cu3 P5 -117.70(7) . . . . ?
Cu1 Cu2 Cu3 P5 175.769(19) . . . . ?
C17 Cu2 Cu3 P2 -43.27(8) . . . . ?
P6 Cu2 Cu3 P2 -165.84(4) . . . . ?
P4 Cu2 Cu3 P2 40.75(6) . . . . ?
C1 Cu2 Cu3 P2 88.46(8) . . . . ?
Cu1 Cu2 Cu3 P2 21.93(4) . . . . ?
C17 Cu2 Cu3 Cu1 -65.20(7) . . . . ?
P6 Cu2 Cu3 Cu1 172.234(18) . . . . ?
P4 Cu2 Cu3 Cu1 18.82(4) . . . . ?
C1 Cu2 Cu3 Cu1 66.53(7) . . . . ?
C17 Cu1 Cu3 C1 127.40(9) . . . . ?
P1 Cu1 Cu3 C1 -122.50(7) . . . . ?
P3 Cu1 Cu3 C1 36.79(8) . . . . ?
Cu2 Cu1 Cu3 C1 68.69(7) . . . . ?
C1 Cu1 Cu3 C17 -127.40(9) . . . . ?
P1 Cu1 Cu3 C17 110.10(6) . . . . ?
P3 Cu1 Cu3 C17 -90.62(7) . . . . ?
Cu2 Cu1 Cu3 C17 -58.72(6) . . . . ?
C17 Cu1 Cu3 P5 49.05(8) . . . . ?
C1 Cu1 Cu3 P5 -78.35(8) . . . . ?
P1 Cu1 Cu3 P5 159.15(4) . . . . ?
P3 Cu1 Cu3 P5 -41.56(7) . . . . ?
Cu2 Cu1 Cu3 P5 -9.66(4) . . . . ?
C17 Cu1 Cu3 P2 -110.83(6) . . . . ?
C1 Cu1 Cu3 P2 121.77(7) . . . . ?
P1 Cu1 Cu3 P2 -0.73(2) . . . . ?
P3 Cu1 Cu3 P2 158.55(4) . . . . ?
Cu2 Cu1 Cu3 P2 -169.547(19) . . . . ?
C17 Cu1 Cu3 Cu2 58.72(6) . . . . ?
C1 Cu1 Cu3 Cu2 -68.69(7) . . . . ?
P1 Cu1 Cu3 Cu2 168.812(18) . . . . ?
P3 Cu1 Cu3 Cu2 -31.90(4) . . . . ?
C17 Cu3 C1 C2 177.7(5) . . . . ?
P5 Cu3 C1 C2 -70.2(5) . . . . ?
P2 Cu3 C1 C2 65.0(5) . . . . ?
Cu2 Cu3 C1 C2 -148.1(6) . . . . ?
Cu1 Cu3 C1 C2 138.1(6) . . . . ?
C17 Cu3 C1 Cu1 39.52(7) . . . . ?
P5 Cu3 C1 Cu1 151.62(3) . . . . ?
P2 Cu3 C1 Cu1 -73.11(6) . . . . ?
Cu2 Cu3 C1 Cu1 73.76(5) . . . . ?
C17 Cu3 C1 Cu2 -34.25(7) . . . . ?
P5 Cu3 C1 Cu2 77.86(5) . . . . ?
P2 Cu3 C1 Cu2 -146.87(3) . . . . ?
Cu1 Cu3 C1 Cu2 -73.76(5) . . . . ?
C17 Cu1 C1 C2 154.14(18) . . . . ?
P1 Cu1 C1 C2 -92.14(17) . . . . ?
P3 Cu1 C1 C2 31.49(18) . . . . ?
Cu3 Cu1 C1 C2 -165.0(2) . . . . ?
Cu2 Cu1 C1 C2 117.14(19) . . . . ?
C17 Cu1 C1 Cu3 -40.90(6) . . . . ?
P1 Cu1 C1 Cu3 72.82(6) . . . . ?
P3 Cu1 C1 Cu3 -163.55(3) . . . . ?
Cu2 Cu1 C1 Cu3 -77.90(5) . . . . ?
C17 Cu1 C1 Cu2 37.00(6) . . . . ?
P1 Cu1 C1 Cu2 150.72(3) . . . . ?
P3 Cu1 C1 Cu2 -85.65(4) . . . . ?
Cu3 Cu1 C1 Cu2 77.90(5) . . . . ?
C17 Cu2 C1 C2 -153.5(2) . . . . ?
P6 Cu2 C1 C2 83.9(2) . . . . ?
P4 Cu2 C1 C2 -35.0(2) . . . . ?
Cu3 Cu2 C1 C2 167.7(2) . . . . ?
Cu1 Cu2 C1 C2 -112.9(2) . . . . ?
C17 Cu2 C1 Cu3 38.76(8) . . . . ?
P6 Cu2 C1 Cu3 -83.86(5) . . . . ?
P4 Cu2 C1 Cu3 157.33(4) . . . . ?
Cu1 Cu2 C1 Cu3 79.36(5) . . . . ?
C17 Cu2 C1 Cu1 -40.59(7) . . . . ?
P6 Cu2 C1 Cu1 -163.22(3) . . . . ?
P4 Cu2 C1 Cu1 77.98(5) . . . . ?
Cu3 Cu2 C1 Cu1 -79.36(5) . . . . ?
Cu3 C1 C2 C3 -96(3) . . . . ?
Cu1 C1 C2 C3 36(3) . . . . ?
Cu2 C1 C2 C3 121(3) . . . . ?
C1 C2 C3 C8 45(3) . . . . ?
C1 C2 C3 C4 -130(3) . . . . ?
C8 C3 C4 C5 -0.9(4) . . . . ?
C2 C3 C4 C5 174.7(2) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
C4 C5 C6 N1 178.5(3) . . . . ?
C9 N1 C6 C5 4.2(5) . . . . ?
C9 N1 C6 C7 -178.0(3) . . . . ?
C5 C6 C7 C8 -0.6(5) . . . . ?
N1 C6 C7 C8 -178.6(3) . . . . ?
C6 C7 C8 C3 -0.3(5) . . . . ?
C4 C3 C8 C7 1.0(4) . . . . ?
C2 C3 C8 C7 -174.6(3) . . . . ?
C6 N1 C9 O1 9.4(5) . . . . ?
C6 N1 C9 C10 -170.9(3) . . . . ?
O1 C9 C10 C11 21.4(4) . . . . ?
N1 C9 C10 C11 -158.3(3) . . . . ?
O1 C9 C10 C15 -157.4(3) . . . . ?
N1 C9 C10 C15 22.9(4) . . . . ?
C15 C10 C11 C12 -1.6(4) . . . . ?
C9 C10 C11 C12 179.5(2) . . . . ?
C10 C11 C12 C13 1.5(4) . . . . ?
C16 O2 C13 C14 -4.8(4) . . . . ?
C16 O2 C13 C12 175.7(2) . . . . ?
C11 C12 C13 O2 178.7(2) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
O2 C13 C14 C15 -179.2(3) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C11 C10 C15 C14 1.0(4) . . . . ?
C9 C10 C15 C14 179.8(3) . . . . ?
C13 C14 C15 C10 -0.3(5) . . . . ?
P6 Cu2 C17 C18 -72.8(5) . . . . ?
P4 Cu2 C17 C18 64.1(5) . . . . ?
C1 Cu2 C17 C18 177.0(5) . . . . ?
Cu3 Cu2 C17 C18 -148.8(5) . . . . ?
Cu1 Cu2 C17 C18 137.0(5) . . . . ?
P6 Cu2 C17 Cu1 150.23(3) . . . . ?
P4 Cu2 C17 Cu1 -72.85(6) . . . . ?
C1 Cu2 C17 Cu1 40.08(7) . . . . ?
Cu3 Cu2 C17 Cu1 74.24(5) . . . . ?
P6 Cu2 C17 Cu3 75.99(6) . . . . ?
P4 Cu2 C17 Cu3 -147.09(3) . . . . ?
C1 Cu2 C17 Cu3 -34.16(7) . . . . ?
Cu1 Cu2 C17 Cu3 -74.24(5) . . . . ?
C1 Cu1 C17 C18 157.10(19) . . . . ?
P1 Cu1 C17 C18 36.01(19) . . . . ?
P3 Cu1 C17 C18 -91.17(18) . . . . ?
Cu3 Cu1 C17 C18 120.27(19) . . . . ?
Cu2 Cu1 C17 C18 -161.9(2) . . . . ?
C1 Cu1 C17 Cu2 -40.98(7) . . . . ?
P1 Cu1 C17 Cu2 -162.08(3) . . . . ?
P3 Cu1 C17 Cu2 70.74(7) . . . . ?
Cu3 Cu1 C17 Cu2 -77.82(5) . . . . ?
C1 Cu1 C17 Cu3 36.83(6) . . . . ?
P1 Cu1 C17 Cu3 -84.26(5) . . . . ?
P3 Cu1 C17 Cu3 148.56(3) . . . . ?
Cu2 Cu1 C17 Cu3 77.82(5) . . . . ?
C1 Cu3 C17 C18 -155.4(2) . . . . ?
P5 Cu3 C17 C18 86.3(2) . . . . ?
P2 Cu3 C17 C18 -34.9(2) . . . . ?
Cu2 Cu3 C17 C18 165.6(2) . . . . ?
Cu1 Cu3 C17 C18 -114.1(2) . . . . ?
C1 Cu3 C17 Cu2 39.05(8) . . . . ?
P5 Cu3 C17 Cu2 -79.25(5) . . . . ?
P2 Cu3 C17 Cu2 159.52(4) . . . . ?
Cu1 Cu3 C17 Cu2 80.36(5) . . . . ?
C1 Cu3 C17 Cu1 -41.32(7) . . . . ?
P5 Cu3 C17 Cu1 -159.61(3) . . . . ?
P2 Cu3 C17 Cu1 79.15(5) . . . . ?
Cu2 Cu3 C17 Cu1 -80.36(5) . . . . ?
Cu2 C17 C18 C19 -101(2) . . . . ?
Cu1 C17 C18 C19 29(3) . . . . ?
Cu3 C17 C18 C19 116(2) . . . . ?
C17 C18 C19 C20 -122(2) . . . . ?
C17 C18 C19 C24 54(3) . . . . ?
C24 C19 C20 C21 -1.6(3) . . . . ?
C18 C19 C20 C21 174.2(2) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C21 C22 C23 0.9(4) . . . . ?
C20 C21 C22 N2 -179.6(2) . . . . ?
C25 N2 C22 C21 174.0(2) . . . . ?
C25 N2 C22 C23 -6.5(4) . . . . ?
C21 C22 C23 C24 -1.2(4) . . . . ?
N2 C22 C23 C24 179.4(3) . . . . ?
C22 C23 C24 C19 0.1(4) . . . . ?
C20 C19 C24 C23 1.3(4) . . . . ?
C18 C19 C24 C23 -174.6(2) . . . . ?
C22 N2 C25 O3 -5.6(4) . . . . ?
C22 N2 C25 C26 175.2(2) . . . . ?
O3 C25 C26 C31 15.7(3) . . . . ?
N2 C25 C26 C31 -165.1(2) . . . . ?
O3 C25 C26 C27 -163.8(2) . . . . ?
N2 C25 C26 C27 15.4(4) . . . . ?
C31 C26 C27 C28 0.2(3) . . . . ?
C25 C26 C27 C28 179.7(2) . . . . ?
C26 C27 C28 C29 1.9(4) . . . . ?
C32 O4 C29 C28 178.2(2) . . . . ?
C32 O4 C29 C30 -2.2(3) . . . . ?
C27 C28 C29 O4 176.2(2) . . . . ?
C27 C28 C29 C30 -3.5(4) . . . . ?
O4 C29 C30 C31 -176.6(2) . . . . ?
C28 C29 C30 C31 3.0(3) . . . . ?
C29 C30 C31 C26 -1.0(4) . . . . ?
C27 C26 C31 C30 -0.6(4) . . . . ?
C25 C26 C31 C30 179.8(2) . . . . ?
C17 Cu1 P1 C40 152.49(10) . . . . ?
C1 Cu1 P1 C40 50.21(10) . . . . ?
P3 Cu1 P1 C40 -73.61(8) . . . . ?
Cu3 Cu1 P1 C40 96.79(8) . . . . ?
Cu2 Cu1 P1 C40 119.74(8) . . . . ?
C17 Cu1 P1 C34 -83.39(10) . . . . ?
C1 Cu1 P1 C34 174.33(10) . . . . ?
P3 Cu1 P1 C34 50.51(9) . . . . ?
Cu3 Cu1 P1 C34 -139.10(8) . . . . ?
Cu2 Cu1 P1 C34 -116.14(9) . . . . ?
C17 Cu1 P1 C33 32.72(9) . . . . ?
C1 Cu1 P1 C33 -69.56(9) . . . . ?
P3 Cu1 P1 C33 166.61(7) . . . . ?
Cu3 Cu1 P1 C33 -22.99(7) . . . . ?
Cu2 Cu1 P1 C33 -0.03(9) . . . . ?
C1 Cu3 P2 C46 -39.80(10) . . . . ?
C17 Cu3 P2 C46 -144.16(9) . . . . ?
P5 Cu3 P2 C46 96.97(8) . . . . ?
Cu2 Cu3 P2 C46 -111.31(8) . . . . ?
Cu1 Cu3 P2 C46 -92.38(8) . . . . ?
C1 Cu3 P2 C52 -161.06(12) . . . . ?
C17 Cu3 P2 C52 94.57(11) . . . . ?
P5 Cu3 P2 C52 -24.30(10) . . . . ?
Cu2 Cu3 P2 C52 127.42(10) . . . . ?
Cu1 Cu3 P2 C52 146.35(10) . . . . ?
C1 Cu3 P2 C33 77.48(10) . . . . ?
C17 Cu3 P2 C33 -26.88(9) . . . . ?
P5 Cu3 P2 C33 -145.75(8) . . . . ?
Cu2 Cu3 P2 C33 5.97(9) . . . . ?
Cu1 Cu3 P2 C33 24.90(8) . . . . ?
C46 P2 C33 P1 77.16(12) . . . . ?
C52 P2 C33 P1 -176.68(10) . . . . ?
Cu3 P2 C33 P1 -45.45(12) . . . . ?
C40 P1 C33 P2 -84.20(12) . . . . ?
C34 P1 C33 P2 168.06(10) . . . . ?
Cu1 P1 C33 P2 43.46(11) . . . . ?
C40 P1 C34 C39 20.3(2) . . . . ?
C33 P1 C34 C39 128.63(19) . . . . ?
Cu1 P1 C34 C39 -110.91(18) . . . . ?
C40 P1 C34 C35 -163.39(17) . . . . ?
C33 P1 C34 C35 -55.05(18) . . . . ?
Cu1 P1 C34 C35 65.41(18) . . . . ?
C39 C34 C35 C36 -2.2(3) . . . . ?
P1 C34 C35 C36 -178.63(18) . . . . ?
C34 C35 C36 C37 0.9(4) . . . . ?
C35 C36 C37 C38 1.0(4) . . . . ?
C36 C37 C38 C39 -1.5(5) . . . . ?
C35 C34 C39 C38 1.6(4) . . . . ?
P1 C34 C39 C38 178.0(2) . . . . ?
C37 C38 C39 C34 0.2(4) . . . . ?
C34 P1 C40 C45 -126.62(18) . . . . ?
C33 P1 C40 C45 126.53(18) . . . . ?
Cu1 P1 C40 C45 3.7(2) . . . . ?
C34 P1 C40 C41 52.7(2) . . . . ?
C33 P1 C40 C41 -54.2(2) . . . . ?
Cu1 P1 C40 C41 -177.02(15) . . . . ?
C45 C40 C41 C42 -0.4(3) . . . . ?
P1 C40 C41 C42 -179.64(19) . . . . ?
C40 C41 C42 C43 -0.4(4) . . . . ?
C41 C42 C43 C44 0.7(4) . . . . ?
C42 C43 C44 C45 -0.2(4) . . . . ?
C43 C44 C45 C40 -0.5(4) . . . . ?
C41 C40 C45 C44 0.8(4) . . . . ?
P1 C40 C45 C44 -179.9(2) . . . . ?
C52 P2 C46 C51 130.59(19) . . . . ?
C33 P2 C46 C51 -123.15(18) . . . . ?
Cu3 P2 C46 C51 -0.5(2) . . . . ?
C52 P2 C46 C47 -52.1(2) . . . . ?
C33 P2 C46 C47 54.1(2) . . . . ?
Cu3 P2 C46 C47 176.74(16) . . . . ?
C51 C46 C47 C48 0.9(3) . . . . ?
P2 C46 C47 C48 -176.39(18) . . . . ?
C46 C47 C48 C49 -0.6(4) . . . . ?
C47 C48 C49 C50 -0.3(4) . . . . ?
C48 C49 C50 C51 0.9(4) . . . . ?
C49 C50 C51 C46 -0.6(4) . . . . ?
C47 C46 C51 C50 -0.3(3) . . . . ?
P2 C46 C51 C50 177.08(19) . . . . ?
C46 P2 C52 C57 122.5(2) . . . . ?
C33 P2 C52 C57 15.2(2) . . . . ?
Cu3 P2 C52 C57 -111.19(19) . . . . ?
C46 P2 C52 C53 -60.4(2) . . . . ?
C33 P2 C52 C53 -167.67(18) . . . . ?
Cu3 P2 C52 C53 65.9(2) . . . . ?
C57 C52 C53 C54 0.8(4) . . . . ?
P2 C52 C53 C54 -176.4(2) . . . . ?
C52 C53 C54 C55 0.1(5) . . . . ?
C53 C54 C55 C56 -0.5(5) . . . . ?
C54 C55 C56 C57 0.0(5) . . . . ?
C53 C52 C57 C56 -1.3(4) . . . . ?
P2 C52 C57 C56 175.7(2) . . . . ?
C55 C56 C57 C52 0.9(4) . . . . ?
C17 Cu1 P3 C65 54.64(10) . . . . ?
C1 Cu1 P3 C65 156.45(9) . . . . ?
P1 Cu1 P3 C65 -73.65(8) . . . . ?
Cu3 Cu1 P3 C65 128.01(8) . . . . ?
Cu2 Cu1 P3 C65 100.61(8) . . . . ?
C17 Cu1 P3 C59 176.28(10) . . . . ?
C1 Cu1 P3 C59 -81.91(10) . . . . ?
P1 Cu1 P3 C59 47.99(8) . . . . ?
Cu3 Cu1 P3 C59 -110.34(9) . . . . ?
Cu2 Cu1 P3 C59 -137.75(8) . . . . ?
C17 Cu1 P3 C58 -66.27(10) . . . . ?
C1 Cu1 P3 C58 35.54(9) . . . . ?
P1 Cu1 P3 C58 165.44(7) . . . . ?
Cu3 Cu1 P3 C58 7.10(9) . . . . ?
Cu2 Cu1 P3 C58 -20.31(7) . . . . ?
C17 Cu2 P4 C77 -159.41(11) . . . . ?
P6 Cu2 P4 C77 -18.50(9) . . . . ?
C1 Cu2 P4 C77 97.10(10) . . . . ?
Cu3 Cu2 P4 C77 133.09(9) . . . . ?
Cu1 Cu2 P4 C77 149.31(9) . . . . ?
C17 Cu2 P4 C71 -36.86(10) . . . . ?
P6 Cu2 P4 C71 104.04(7) . . . . ?
C1 Cu2 P4 C71 -140.36(9) . . . . ?
Cu3 Cu2 P4 C71 -104.36(8) . . . . ?
Cu1 Cu2 P4 C71 -88.14(7) . . . . ?
C17 Cu2 P4 C58 80.96(10) . . . . ?
P6 Cu2 P4 C58 -138.13(7) . . . . ?
C1 Cu2 P4 C58 -22.54(9) . . . . ?
Cu3 Cu2 P4 C58 13.46(9) . . . . ?
Cu1 Cu2 P4 C58 29.68(7) . . . . ?
C65 P3 C58 P4 -85.41(12) . . . . ?
C59 P3 C58 P4 167.84(10) . . . . ?
Cu1 P3 C58 P4 43.70(11) . . . . ?
C77 P4 C58 P3 -178.30(10) . . . . ?
C71 P4 C58 P3 75.71(11) . . . . ?
Cu2 P4 C58 P3 -49.29(11) . . . . ?
C65 P3 C59 C60 -146.37(18) . . . . ?
C58 P3 C59 C60 -37.8(2) . . . . ?
Cu1 P3 C59 C60 83.28(18) . . . . ?
C65 P3 C59 C64 40.81(19) . . . . ?
C58 P3 C59 C64 149.39(17) . . . . ?
Cu1 P3 C59 C64 -89.54(17) . . . . ?
C64 C59 C60 C61 -0.4(3) . . . . ?
P3 C59 C60 C61 -173.22(19) . . . . ?
C59 C60 C61 C62 1.1(4) . . . . ?
C60 C61 C62 C63 -1.1(4) . . . . ?
C61 C62 C63 C64 0.4(4) . . . . ?
C62 C63 C64 C59 0.2(4) . . . . ?
C60 C59 C64 C63 -0.2(3) . . . . ?
P3 C59 C64 C63 172.83(18) . . . . ?
C59 P3 C65 C70 -133.89(17) . . . . ?
C58 P3 C65 C70 117.98(18) . . . . ?
Cu1 P3 C65 C70 -5.9(2) . . . . ?
C59 P3 C65 C66 46.1(2) . . . . ?
C58 P3 C65 C66 -61.98(19) . . . . ?
Cu1 P3 C65 C66 174.14(15) . . . . ?
C70 C65 C66 C67 0.4(3) . . . . ?
P3 C65 C66 C67 -179.66(18) . . . . ?
C65 C66 C67 C68 -0.6(4) . . . . ?
C66 C67 C68 C69 0.4(4) . . . . ?
C67 C68 C69 C70 0.0(4) . . . . ?
C68 C69 C70 C65 -0.2(4) . . . . ?
C66 C65 C70 C69 0.0(3) . . . . ?
P3 C65 C70 C69 -179.94(19) . . . . ?
C77 P4 C71 C76 126.39(17) . . . . ?
C58 P4 C71 C76 -127.37(17) . . . . ?
Cu2 P4 C71 C76 -4.80(19) . . . . ?
C77 P4 C71 C72 -55.30(19) . . . . ?
C58 P4 C71 C72 50.94(19) . . . . ?
Cu2 P4 C71 C72 173.52(15) . . . . ?
C76 C71 C72 C73 1.2(3) . . . . ?
P4 C71 C72 C73 -177.09(18) . . . . ?
C71 C72 C73 C74 -1.3(4) . . . . ?
C72 C73 C74 C75 -0.1(4) . . . . ?
C73 C74 C75 C76 1.5(4) . . . . ?
C72 C71 C76 C75 0.1(3) . . . . ?
P4 C71 C76 C75 178.48(17) . . . . ?
C74 C75 C76 C71 -1.5(3) . . . . ?
C71 P4 C77 C78 121.66(19) . . . . ?
C58 P4 C77 C78 14.9(2) . . . . ?
Cu2 P4 C77 C78 -109.39(17) . . . . ?
C71 P4 C77 C82 -61.91(18) . . . . ?
C58 P4 C77 C82 -168.65(17) . . . . ?
Cu2 P4 C77 C82 67.04(18) . . . . ?
C82 C77 C78 C79 0.1(3) . . . . ?
P4 C77 C78 C79 176.46(17) . . . . ?
C77 C78 C79 C80 0.4(4) . . . . ?
C78 C79 C80 C81 -0.2(4) . . . . ?
C79 C80 C81 C82 -0.5(4) . . . . ?
C80 C81 C82 C77 0.9(4) . . . . ?
C78 C77 C82 C81 -0.7(3) . . . . ?
P4 C77 C82 C81 -177.31(18) . . . . ?
C1 Cu3 P5 C84 -142.95(10) . . . . ?
C17 Cu3 P5 C84 -39.48(9) . . . . ?
P2 Cu3 P5 C84 79.36(8) . . . . ?
Cu2 Cu3 P5 C84 -87.31(8) . . . . ?
Cu1 Cu3 P5 C84 -78.91(9) . . . . ?
C1 Cu3 P5 C90 91.16(10) . . . . ?
C17 Cu3 P5 C90 -165.37(10) . . . . ?
P2 Cu3 P5 C90 -46.53(9) . . . . ?
Cu2 Cu3 P5 C90 146.80(8) . . . . ?
Cu1 Cu3 P5 C90 155.20(9) . . . . ?
C1 Cu3 P5 C83 -23.47(10) . . . . ?
C17 Cu3 P5 C83 80.00(9) . . . . ?
P2 Cu3 P5 C83 -161.16(8) . . . . ?
Cu2 Cu3 P5 C83 32.17(8) . . . . ?
Cu1 Cu3 P5 C83 40.57(9) . . . . ?
C17 Cu2 P6 C102 56.75(10) . . . . ?
P4 Cu2 P6 C102 -82.11(8) . . . . ?
C1 Cu2 P6 C102 160.15(9) . . . . ?
Cu3 Cu2 P6 C102 111.50(7) . . . . ?
Cu1 Cu2 P6 C102 127.29(8) . . . . ?
C17 Cu2 P6 C96 -177.73(10) . . . . ?
P4 Cu2 P6 C96 43.40(8) . . . . ?
C1 Cu2 P6 C96 -74.34(9) . . . . ?
Cu3 Cu2 P6 C96 -122.98(8) . . . . ?
Cu1 Cu2 P6 C96 -107.19(8) . . . . ?
C17 Cu2 P6 C83 -63.69(10) . . . . ?
P4 Cu2 P6 C83 157.45(8) . . . . ?
C1 Cu2 P6 C83 39.71(9) . . . . ?
Cu3 Cu2 P6 C83 -8.93(8) . . . . ?
Cu1 Cu2 P6 C83 6.86(10) . . . . ?
C84 P5 C83 P6 81.29(13) . . . . ?
C90 P5 C83 P6 -169.40(12) . . . . ?
Cu3 P5 C83 P6 -44.10(13) . . . . ?
C102 P6 C83 P5 -92.23(13) . . . . ?
C96 P6 C83 P5 157.24(12) . . . . ?
Cu2 P6 C83 P5 33.07(13) . . . . ?
C90 P5 C84 C89 108.56(19) . . . . ?
C83 P5 C84 C89 -145.92(18) . . . . ?
Cu3 P5 C84 C89 -23.5(2) . . . . ?
C90 P5 C84 C85 -71.6(2) . . . . ?
C83 P5 C84 C85 33.9(2) . . . . ?
Cu3 P5 C84 C85 156.34(17) . . . . ?
C89 C84 C85 C86 1.2(3) . . . . ?
P5 C84 C85 C86 -178.64(19) . . . . ?
C84 C85 C86 C87 0.0(4) . . . . ?
C85 C86 C87 C88 -1.4(4) . . . . ?
C86 C87 C88 C89 1.6(4) . . . . ?
C85 C84 C89 C88 -1.0(4) . . . . ?
P5 C84 C89 C88 178.8(2) . . . . ?
C87 C88 C89 C84 -0.3(4) . . . . ?
C84 P5 C90 C91 7.4(3) . . . . ?
C83 P5 C90 C91 -101.8(3) . . . . ?
Cu3 P5 C90 C91 138.0(2) . . . . ?
C84 P5 C90 C95 -168.53(19) . . . . ?
C83 P5 C90 C95 82.3(2) . . . . ?
Cu3 P5 C90 C95 -37.9(2) . . . . ?
C95 C90 C91 C92 -1.1(5) . . . . ?
P5 C90 C91 C92 -177.0(3) . . . . ?
C90 C91 C92 C93 -0.9(7) . . . . ?
C91 C92 C93 C94 1.1(7) . . . . ?
C92 C93 C94 C95 0.6(6) . . . . ?
C91 C90 C95 C94 2.9(4) . . . . ?
P5 C90 C95 C94 179.1(2) . . . . ?
C93 C94 C95 C90 -2.6(4) . . . . ?
C102 P6 C96 C97 173.36(17) . . . . ?
C83 P6 C96 C97 -77.11(19) . . . . ?
Cu2 P6 C96 C97 44.19(19) . . . . ?
C102 P6 C96 C101 -5.6(2) . . . . ?
C83 P6 C96 C101 103.9(2) . . . . ?
Cu2 P6 C96 C101 -134.78(18) . . . . ?
C101 C96 C97 C98 -0.2(4) . . . . ?
P6 C96 C97 C98 -179.3(2) . . . . ?
C96 C97 C98 C99 0.9(4) . . . . ?
C97 C98 C99 C100 -0.9(4) . . . . ?
C98 C99 C100 C101 0.3(4) . . . . ?
C97 C96 C101 C100 -0.4(3) . . . . ?
P6 C96 C101 C100 178.55(19) . . . . ?
C99 C100 C101 C96 0.4(4) . . . . ?
C96 P6 C102 C103 -122.84(19) . . . . ?
C83 P6 C102 C103 131.99(19) . . . . ?
Cu2 P6 C102 C103 7.7(2) . . . . ?
C96 P6 C102 C107 57.5(2) . . . . ?
C83 P6 C102 C107 -47.7(2) . . . . ?
Cu2 P6 C102 C107 -171.95(18) . . . . ?
C107 C102 C103 C104 -0.7(4) . . . . ?
P6 C102 C103 C104 179.6(2) . . . . ?
C102 C103 C104 C105 0.3(5) . . . . ?
C103 C104 C105 C106 -0.1(5) . . . . ?
C104 C105 C106 C107 0.3(5) . . . . ?
C105 C106 C107 C102 -0.7(4) . . . . ?
C103 C102 C107 C106 0.9(4) . . . . ?
P6 C102 C107 C106 -179.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        66.94
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.977
_refine_diff_density_min         -2.508
_refine_diff_density_rms         0.070

# SQUEEZE RESULTS (APPEND TO CIF)
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
1 -0.311 0.673 0.189 2939.6 653.2
_platon_squeeze_details          
;
;

