# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_cu_bz06_94_0m
_audit_creation_date             2014-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H70 N O4 P'
_chemical_formula_sum            'C52 H70 N O4 P'
_chemical_formula_weight         804.06
_chemical_absolute_configuration ad
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   13.3371(4)
_cell_length_b                   19.9237(6)
_cell_length_c                   34.7236(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9226.9(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9580
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.02
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.7032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0729 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.9344.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.171
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            113484
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.073
_diffrn_reflns_theta_min         2.545
_diffrn_ambient_temperature      99.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_full    0.925
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                15189
_reflns_number_total             15587
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(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 (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 6735 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.014(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         15587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0572P)²+3.0097P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0948
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C60(H60), C59(H59), C8(H8), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C1(H1A,H1B), C48(H48A,H48B), C53(H53A,H53B), C57(H57A,H57B),
 C90(H90A,H90B), C56(H56A,H56B), C26(H26A,H26B), C78(H78A,H78B), C100(H10J,
 H10K), C68(H68A,H68B), C88(H88A,H88B), C36(H36A,H36B), C2(H2A,H2B), C38(H38A,
 H38B), C46(H46A,H46B), C80(H80A,H80B), C5(H5A,H5B), C16(H16A,H16B), C98(H98A,
 H98B), C54(H54A,H54B), C4(H4A,H4B), C70(H70A,H70B), C18(H18A,H18B), C55(H55A,
 H55B), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C67(H67), C31(H31), C85(H85), C95(H95), C45(H45), C77(H77),
 C25(H25), C35(H35), C21(H21), C97(H97), C87(H87), C73(H73), C41(H41), C23(H23),
  C43(H43), C93(H93), C83(H83), C75(H75), C63(H63), C65(H65), C13(H13),
 C15(H15), C11(H11)
2.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C103(H10A,H10B,H10C), C51(H51A,H51B,H51C), C49(H49A,H49B,
 H49C), C99(H99A,H99B,H99C), C101(H10D,H10E,H10F), C104(H10G,H10H,H10I),
 C52(H52A,H52B,H52C), C19(H19A,H19B,H19C), C69(H69A,H69B,H69C), C39(H39A,H39B,
 H39C), C71(H71A,H71B,H71C), C37(H37A,H37B,H37C), C81(H81A,H81B,H81C), C17(H17A,
 H17B,H17C), C27(H27A,H27B,H27C), C79(H79A,H79B,H79C), C89(H89A,H89B,H89C),
 C91(H91A,H91B,H91C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.28959(4) 0.23642(3) 0.65777(2) 0.01977(14) Uani 1 1 d . . . . .
P2 P 0.68744(4) 0.71537(3) 0.34203(2) 0.01736(13) Uani 1 1 d . . . . .
O6 O 0.57128(12) 0.70256(8) 0.32686(4) 0.0185(3) Uani 1 1 d . . . . .
O4 O 0.52965(12) 0.13938(8) 0.59470(5) 0.0195(3) Uani 1 1 d . . . . .
O3 O 0.51174(12) 0.23602(8) 0.56037(5) 0.0201(3) Uani 1 1 d . . . . .
O7 O 0.47426(12) 0.73003(8) 0.44205(5) 0.0189(3) Uani 1 1 d . . . . .
O5 O 0.66222(12) 0.78016(8) 0.37062(5) 0.0197(3) Uani 1 1 d . . . . .
O2 O 0.40122(12) 0.21963(8) 0.67659(4) 0.0184(3) Uani 1 1 d . . . . .
C40 C 0.43783(17) 0.10091(12) 0.67234(7) 0.0171(5) Uani 1 1 d . . . . .
O8 O 0.44761(12) 0.62996(8) 0.41203(5) 0.0191(3) Uani 1 1 d . . . . .
O1 O 0.32621(13) 0.29915(8) 0.62942(5) 0.0226(4) Uani 1 1 d . . . . .
C33 C 0.77255(19) 0.22553(13) 0.68263(7) 0.0246(5) Uani 1 1 d . . . . .
H33 H 0.8406 0.2379 0.6865 0.030 Uiso 1 1 calc R . . . .
N2 N 0.72931(15) 0.75805(10) 0.30457(6) 0.0214(4) Uani 1 1 d . . . . .
C92 C 0.54007(16) 0.58312(12) 0.33330(7) 0.0171(5) Uani 1 1 d . . . . .
C60 C 0.52451(17) 0.66290(11) 0.39067(7) 0.0165(5) Uani 1 1 d . . . . .
H60 H 0.5905 0.6427 0.3979 0.020 Uiso 1 1 calc R . . . .
C67 C 0.61046(19) 0.85902(13) 0.46316(7) 0.0222(5) Uani 1 1 d . . . . .
H67 H 0.6204 0.8237 0.4812 0.027 Uiso 1 1 calc R . . . .
C59 C 0.52178(18) 0.73584(12) 0.40526(7) 0.0183(5) Uani 1 1 d . . . . .
H59 H 0.4776 0.7628 0.3879 0.022 Uiso 1 1 calc R . . . .
C96 C 0.57013(17) 0.46477(12) 0.34581(7) 0.0197(5) Uani 1 1 d . . . . .
C31 C 0.59924(19) 0.25612(12) 0.67875(6) 0.0199(5) Uani 1 1 d . . . . .
H31 H 0.5480 0.2891 0.6807 0.024 Uiso 1 1 calc R . . . .
C72 C 0.70451(18) 0.73795(11) 0.43410(7) 0.0184(5) Uani 1 1 d . . . . .
C85 C 0.20152(19) 0.70087(14) 0.32023(7) 0.0266(6) Uani 1 1 d . . . . .
H85 H 0.1332 0.7115 0.3156 0.032 Uiso 1 1 calc R . . . .
C95 C 0.59818(18) 0.45653(12) 0.30775(7) 0.0222(5) Uani 1 1 d . . . . .
H95 H 0.6202 0.4137 0.2992 0.027 Uiso 1 1 calc R . . . .
C45 C 0.41899(17) 0.04779(12) 0.64747(7) 0.0202(5) Uani 1 1 d . . . . .
H45 H 0.4219 0.0551 0.6205 0.024 Uiso 1 1 calc R . . . .
N1 N 0.24324(15) 0.28207(11) 0.69309(6) 0.0248(5) Uani 1 1 d . . . . .
C94 C 0.59496(18) 0.50957(12) 0.28167(7) 0.0207(5) Uani 1 1 d . . . . .
C77 C 0.68393(18) 0.69528(11) 0.46470(7) 0.0193(5) Uani 1 1 d . . . . .
H77 H 0.6166 0.6821 0.4694 0.023 Uiso 1 1 calc R . . . .
C102 C 0.40446(18) 0.67597(12) 0.43929(7) 0.0201(5) Uani 1 1 d . . . . .
C47 C 0.5004(2) -0.03634(14) 0.77996(8) 0.0309(6) Uani 1 1 d . . . . .
H47A H 0.5016 -0.0432 0.8079 0.046 Uiso 1 1 calc GR . . . .
H47B H 0.5644 -0.0172 0.7716 0.046 Uiso 1 1 calc GR . . . .
H47C H 0.4896 -0.0795 0.7670 0.046 Uiso 1 1 calc GR . . . .
C62 C 0.60724(18) 0.84429(12) 0.42388(7) 0.0206(5) Uani 1 1 d . . . . .
C50 C 0.57793(18) 0.18065(12) 0.56614(7) 0.0210(5) Uani 1 1 d . . . . .
C25 C 0.30069(19) 0.21055(12) 0.53641(7) 0.0225(5) Uani 1 1 d . . . . .
H25 H 0.3672 0.1954 0.5319 0.027 Uiso 1 1 calc R . . . .
C84 C 0.2736(2) 0.75076(14) 0.31596(7) 0.0258(6) Uani 1 1 d . . . . .
C35 C 0.64906(18) 0.14160(12) 0.66885(7) 0.0197(5) Uani 1 1 d . . . . .
H35 H 0.6321 0.0962 0.6637 0.024 Uiso 1 1 calc R . . . .
C44 C 0.39581(18) -0.01617(12) 0.66135(7) 0.0217(5) Uani 1 1 d . . . . .
C82 C 0.40132(18) 0.67016(12) 0.33490(6) 0.0187(5) Uani 1 1 d . . . . .
C9 C 0.46647(17) 0.17154(11) 0.65830(7) 0.0172(5) Uani 1 1 d . . . . .
C21 C 0.1836(2) 0.27644(13) 0.57276(7) 0.0265(6) Uani 1 1 d . . . . .
H21 H 0.1701 0.3069 0.5932 0.032 Uiso 1 1 calc R . . . .
C97 C 0.54031(17) 0.52860(12) 0.35822(7) 0.0188(5) Uani 1 1 d . . . . .
H97 H 0.5199 0.5347 0.3842 0.023 Uiso 1 1 calc R . . . .
C66 C 0.59943(19) 0.92440(13) 0.47640(8) 0.0254(5) Uani 1 1 d . . . . .
C61 C 0.50900(17) 0.65389(11) 0.34623(7) 0.0168(5) Uani 1 1 d . . . . .
C32 C 0.6986(2) 0.27454(13) 0.68460(7) 0.0239(5) Uani 1 1 d . . . . .
C42 C 0.41215(17) 0.02625(13) 0.72676(7) 0.0214(5) Uani 1 1 d . . . . .
C64 C 0.5816(2) 0.96233(14) 0.41013(8) 0.0287(6) Uani 1 1 d . . . . .
C87 C 0.32698(18) 0.62114(12) 0.33849(7) 0.0208(5) Uani 1 1 d . . . . .
H87 H 0.3453 0.5770 0.3461 0.025 Uiso 1 1 calc R . . . .
C73 C 0.80425(19) 0.75627(12) 0.42749(7) 0.0229(5) Uani 1 1 d . . . . .
H73 H 0.8196 0.7851 0.4065 0.028 Uiso 1 1 calc R . . . .
C28 C 0.2439(2) 0.13891(14) 0.48039(8) 0.0320(6) Uani 1 1 d . . . . .
H28A H 0.1906 0.1432 0.4607 0.038 Uiso 1 1 calc R . . . .
H28B H 0.3085 0.1509 0.4681 0.038 Uiso 1 1 calc R . . . .
C1 C 0.2934(2) 0.33962(13) 0.71081(8) 0.0265(6) Uani 1 1 d . . . . .
H1A H 0.3581 0.3479 0.6976 0.032 Uiso 1 1 calc R . . . .
H1B H 0.3076 0.3297 0.7382 0.032 Uiso 1 1 calc R . . . .
C48 C 0.3819(2) -0.07458(13) 0.63359(8) 0.0257(5) Uani 1 1 d . . . . .
H48A H 0.4459 -0.0825 0.6199 0.031 Uiso 1 1 calc R . . . .
H48B H 0.3664 -0.1155 0.6487 0.031 Uiso 1 1 calc R . . . .
C8 C 0.45416(17) 0.17752(12) 0.61377(7) 0.0178(5) Uani 1 1 d . . . . .
H8 H 0.3872 0.1589 0.6065 0.021 Uiso 1 1 calc R . . . .
C53 C 0.8318(2) 0.74658(14) 0.29075(8) 0.0286(6) Uani 1 1 d . . . . .
H53A H 0.8309 0.7416 0.2624 0.034 Uiso 1 1 calc R . . . .
H53B H 0.8577 0.7043 0.3019 0.034 Uiso 1 1 calc R . . . .
C103 C 0.30290(19) 0.70091(13) 0.42552(7) 0.0241(5) Uani 1 1 d . . . . .
H10A H 0.2726 0.7293 0.4454 0.036 Uiso 1 1 calc GR . . . .
H10B H 0.2591 0.6625 0.4204 0.036 Uiso 1 1 calc GR . . . .
H10C H 0.3115 0.7271 0.4019 0.036 Uiso 1 1 calc GR . . . .
C57 C 0.6854(2) 0.82166(13) 0.29151(7) 0.0248(5) Uani 1 1 d . . . . .
H57A H 0.6179 0.8272 0.3030 0.030 Uiso 1 1 calc R . . . .
H57B H 0.6780 0.8210 0.2631 0.030 Uiso 1 1 calc R . . . .
C51 C 0.5851(2) 0.13930(13) 0.52965(7) 0.0267(6) Uani 1 1 d . . . . .
H51A H 0.6185 0.0966 0.5353 0.040 Uiso 1 1 calc GR . . . .
H51B H 0.6238 0.1640 0.5103 0.040 Uiso 1 1 calc GR . . . .
H51C H 0.5176 0.1305 0.5197 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.28196(19) 0.25528(12) 0.56651(7) 0.0223(5) Uani 1 1 d . . . . .
C10 C 0.3879(2) 0.35775(13) 0.57476(7) 0.0266(6) Uani 1 1 d . . . . .
C41 C 0.43414(17) 0.08941(12) 0.71216(7) 0.0197(5) Uani 1 1 d . . . . .
H41 H 0.4469 0.1254 0.7294 0.024 Uiso 1 1 calc R . . . .
C49 C 0.2995(2) -0.06415(13) 0.60389(8) 0.0284(6) Uani 1 1 d . . . . .
H49A H 0.2353 -0.0576 0.6171 0.043 Uiso 1 1 calc GR . . . .
H49B H 0.2953 -0.1037 0.5872 0.043 Uiso 1 1 calc GR . . . .
H49C H 0.3149 -0.0245 0.5883 0.043 Uiso 1 1 calc GR . . . .
C30 C 0.57354(17) 0.18990(12) 0.67000(6) 0.0179(5) Uani 1 1 d . . . . .
C90 C 0.1469(2) 0.58221(15) 0.33566(8) 0.0319(6) Uani 1 1 d . . . . .
H90A H 0.1506 0.5514 0.3133 0.038 Uiso 1 1 calc R . . . .
H90B H 0.0802 0.6040 0.3352 0.038 Uiso 1 1 calc R . . . .
C23 C 0.1258(2) 0.21015(14) 0.52003(7) 0.0272(6) Uani 1 1 d . . . . .
H23 H 0.0726 0.1949 0.5041 0.033 Uiso 1 1 calc R . . . .
C22 C 0.1050(2) 0.25422(14) 0.54992(8) 0.0289(6) Uani 1 1 d . . . . .
C99 C 0.5466(2) 0.44746(14) 0.22060(8) 0.0321(6) Uani 1 1 d . . . . .
H99A H 0.5658 0.4408 0.1936 0.048 Uiso 1 1 calc GR . . . .
H99B H 0.4785 0.4658 0.2218 0.048 Uiso 1 1 calc GR . . . .
H99C H 0.5486 0.4044 0.2342 0.048 Uiso 1 1 calc GR . . . .
C43 C 0.39125(18) -0.02570(12) 0.70095(7) 0.0228(5) Uani 1 1 d . . . . .
H43 H 0.3735 -0.0686 0.7107 0.027 Uiso 1 1 calc R . . . .
C93 C 0.56693(18) 0.57283(12) 0.29477(7) 0.0195(5) Uani 1 1 d . . . . .
H93 H 0.5660 0.6096 0.2773 0.023 Uiso 1 1 calc R . . . .
C101 C 0.6631(2) 0.41182(14) 0.40127(8) 0.0300(6) Uani 1 1 d . . . . .
H10D H 0.7253 0.4147 0.3863 0.045 Uiso 1 1 calc GR . . . .
H10E H 0.6650 0.3718 0.4177 0.045 Uiso 1 1 calc GR . . . .
H10F H 0.6562 0.4519 0.4174 0.045 Uiso 1 1 calc GR . . . .
C83 C 0.37396(19) 0.73446(13) 0.32308(7) 0.0216(5) Uani 1 1 d . . . . .
H83 H 0.4242 0.7677 0.3198 0.026 Uiso 1 1 calc R . . . .
C104 C 0.3974(2) 0.64046(13) 0.47776(7) 0.0254(5) Uani 1 1 d . . . . .
H10G H 0.4645 0.6264 0.4860 0.038 Uiso 1 1 calc GR . . . .
H10H H 0.3541 0.6009 0.4752 0.038 Uiso 1 1 calc GR . . . .
H10I H 0.3690 0.6711 0.4970 0.038 Uiso 1 1 calc GR . . . .
C56 C 0.7516(2) 0.88049(13) 0.30324(8) 0.0324(6) Uani 1 1 d . . . . .
H56A H 0.7234 0.9226 0.2927 0.039 Uiso 1 1 calc R . . . .
H56B H 0.7526 0.8843 0.3317 0.039 Uiso 1 1 calc R . . . .
C26 C -0.0005(2) 0.27998(16) 0.55711(8) 0.0350(7) Uani 1 1 d . . . . .
H26A H 0.0008 0.3297 0.5572 0.042 Uiso 1 1 calc R . . . .
H26B H -0.0440 0.2656 0.5355 0.042 Uiso 1 1 calc R . . . .
C78 C 0.9879(2) 0.75614(15) 0.44310(8) 0.0306(6) Uani 1 1 d . . . . .
H78A H 0.9890 0.8057 0.4411 0.037 Uiso 1 1 calc R . . . .
H78B H 1.0305 0.7433 0.4652 0.037 Uiso 1 1 calc R . . . .
C24 C 0.2231(2) 0.18768(13) 0.51278(7) 0.0253(5) Uani 1 1 d . . . . .
C7 C 0.46368(18) 0.24826(12) 0.59642(6) 0.0186(5) Uani 1 1 d . . . . .
H7 H 0.5098 0.2754 0.6130 0.022 Uiso 1 1 calc R . . . .
C86 C 0.22667(19) 0.63568(14) 0.33118(7) 0.0241(5) Uani 1 1 d . . . . .
C76 C 0.76008(19) 0.67120(12) 0.48874(7) 0.0216(5) Uani 1 1 d . . . . .
C75 C 0.85816(19) 0.69099(13) 0.48151(7) 0.0227(5) Uani 1 1 d . . . . .
H75 H 0.9105 0.6754 0.4978 0.027 Uiso 1 1 calc R . . . .
C100 C 0.5743(2) 0.40714(12) 0.37396(7) 0.0242(5) Uani 1 1 d . . . . .
H10J H 0.5784 0.3644 0.3595 0.029 Uiso 1 1 calc R . . . .
H10K H 0.5115 0.4064 0.3892 0.029 Uiso 1 1 calc R . . . .
C74 C 0.88119(19) 0.73338(13) 0.45078(7) 0.0238(5) Uani 1 1 d . . . . .
C68 C 0.5646(3) 1.01896(15) 0.38162(9) 0.0387(7) Uani 1 1 d . . . . .
H68A H 0.5871 1.0043 0.3558 0.046 Uiso 1 1 calc R . . . .
H68B H 0.6060 1.0580 0.3893 0.046 Uiso 1 1 calc R . . . .
C88 C 0.2453(2) 0.82208(14) 0.30568(8) 0.0329(6) Uani 1 1 d . . . . .
H88A H 0.1767 0.8226 0.2948 0.040 Uiso 1 1 calc R . . . .
H88B H 0.2918 0.8392 0.2857 0.040 Uiso 1 1 calc R . . . .
C36 C 0.7254(2) 0.34737(14) 0.69148(9) 0.0330(6) Uani 1 1 d . . . . .
H36A H 0.7961 0.3503 0.7000 0.040 Uiso 1 1 calc R . . . .
H36B H 0.6827 0.3654 0.7124 0.040 Uiso 1 1 calc R . . . .
C34 C 0.74899(19) 0.15867(13) 0.67513(7) 0.0232(5) Uani 1 1 d . . . . .
C63 C 0.5913(2) 0.89633(13) 0.39768(8) 0.0257(5) Uani 1 1 d . . . . .
H63 H 0.5871 0.8865 0.3710 0.031 Uiso 1 1 calc R . . . .
C12 C 0.4070(3) 0.47751(16) 0.58467(10) 0.0435(8) Uani 1 1 d . . . . .
C2 C 0.2277(2) 0.40199(14) 0.70793(9) 0.0352(7) Uani 1 1 d . . . . .
H2A H 0.2599 0.4396 0.7219 0.042 Uiso 1 1 calc R . . . .
H2B H 0.2204 0.4151 0.6806 0.042 Uiso 1 1 calc R . . . .
C38 C 0.83018(19) 0.10550(14) 0.67290(8) 0.0280(6) Uani 1 1 d . . . . .
H38A H 0.8245 0.0819 0.6479 0.034 Uiso 1 1 calc R . . . .
H38B H 0.8965 0.1278 0.6736 0.034 Uiso 1 1 calc R . . . .
C6 C 0.36416(19) 0.28778(12) 0.59105(7) 0.0215(5) Uani 1 1 d . . . . .
C46 C 0.41514(19) 0.01181(13) 0.76959(7) 0.0252(5) Uani 1 1 d . . . . .
H46A H 0.3504 -0.0081 0.7776 0.030 Uiso 1 1 calc R . . . .
H46B H 0.4242 0.0544 0.7838 0.030 Uiso 1 1 calc R . . . .
C80 C 0.7322(2) 0.62559(14) 0.52217(8) 0.0304(6) Uani 1 1 d . . . . .
H80A H 0.6784 0.6479 0.5371 0.036 Uiso 1 1 calc R . . . .
H80B H 0.7035 0.5838 0.5114 0.036 Uiso 1 1 calc R . . . .
C5 C 0.1443(2) 0.26671(14) 0.70881(8) 0.0273(6) Uani 1 1 d . . . . .
H5A H 0.1510 0.2529 0.7361 0.033 Uiso 1 1 calc R . . . .
H5B H 0.1144 0.2289 0.6943 0.033 Uiso 1 1 calc R . . . .
C65 C 0.5862(2) 0.97568(13) 0.44950(8) 0.0284(6) Uani 1 1 d . . . . .
H65 H 0.5803 1.0207 0.4582 0.034 Uiso 1 1 calc R . . . .
C16 C 0.4089(3) 0.53918(18) 0.61110(11) 0.0560(10) Uani 1 1 d . . . . .
H16A H 0.3696 0.5757 0.5990 0.067 Uiso 1 1 calc R . . . .
H16B H 0.3763 0.5277 0.6359 0.067 Uiso 1 1 calc R . . . .
C52 C 0.67961(19) 0.20441(13) 0.58010(7) 0.0254(5) Uani 1 1 d . . . . .
H52A H 0.6708 0.2344 0.6022 0.038 Uiso 1 1 calc GR . . . .
H52B H 0.7137 0.2286 0.5593 0.038 Uiso 1 1 calc GR . . . .
H52C H 0.7201 0.1656 0.5878 0.038 Uiso 1 1 calc GR . . . .
C98 C 0.6198(2) 0.49660(13) 0.23973(8) 0.0288(6) Uani 1 1 d . . . . .
H98A H 0.6886 0.4782 0.2379 0.035 Uiso 1 1 calc R . . . .
H98B H 0.6185 0.5397 0.2255 0.035 Uiso 1 1 calc R . . . .
C19 C 0.3546(2) 0.44174(18) 0.45483(9) 0.0432(8) Uani 1 1 d . . . . .
H19A H 0.3124 0.4780 0.4650 0.065 Uiso 1 1 calc GR . . . .
H19B H 0.3188 0.3989 0.4571 0.065 Uiso 1 1 calc GR . . . .
H19C H 0.3699 0.4505 0.4277 0.065 Uiso 1 1 calc GR . . . .
C69 C 0.4550(3) 1.04068(17) 0.37925(10) 0.0474(8) Uani 1 1 d . . . . .
H69A H 0.4476 1.0752 0.3593 0.071 Uiso 1 1 calc GR . . . .
H69B H 0.4339 1.0590 0.4042 0.071 Uiso 1 1 calc GR . . . .
H69C H 0.4132 1.0019 0.3728 0.071 Uiso 1 1 calc GR . . . .
C54 C 0.9011(2) 0.80410(16) 0.30166(9) 0.0386(7) Uani 1 1 d . . . . .
H54A H 0.9676 0.7971 0.2896 0.046 Uiso 1 1 calc R . . . .
H54B H 0.9104 0.8048 0.3299 0.046 Uiso 1 1 calc R . . . .
C4 C 0.0760(2) 0.32728(16) 0.70614(10) 0.0403(7) Uani 1 1 d . . . . .
H4A H 0.0115 0.3173 0.7190 0.048 Uiso 1 1 calc R . . . .
H4B H 0.0621 0.3374 0.6788 0.048 Uiso 1 1 calc R . . . .
C39 C 0.8255(2) 0.05417(14) 0.70504(8) 0.0322(6) Uani 1 1 d . . . . .
H39A H 0.8382 0.0764 0.7298 0.048 Uiso 1 1 calc GR . . . .
H39B H 0.8765 0.0195 0.7007 0.048 Uiso 1 1 calc GR . . . .
H39C H 0.7589 0.0334 0.7055 0.048 Uiso 1 1 calc GR . . . .
C71 C 0.5021(2) 0.96623(14) 0.53460(8) 0.0314(6) Uani 1 1 d . . . . .
H71A H 0.4781 1.0033 0.5185 0.047 Uiso 1 1 calc GR . . . .
H71B H 0.5114 0.9820 0.5611 0.047 Uiso 1 1 calc GR . . . .
H71C H 0.4527 0.9298 0.5343 0.047 Uiso 1 1 calc GR . . . .
C58 C 0.62435(18) 0.77217(12) 0.40919(7) 0.0185(5) Uani 1 1 d . . . . .
C70 C 0.6022(2) 0.94048(14) 0.51880(8) 0.0318(6) Uani 1 1 d . . . . .
H70A H 0.6544 0.9749 0.5234 0.038 Uiso 1 1 calc R . . . .
H70B H 0.6216 0.8996 0.5332 0.038 Uiso 1 1 calc R . . . .
C37 C 0.7114(3) 0.39009(14) 0.65532(10) 0.0442(8) Uani 1 1 d . . . . .
H37A H 0.7268 0.4371 0.6613 0.066 Uiso 1 1 calc GR . . . .
H37B H 0.6418 0.3865 0.6465 0.066 Uiso 1 1 calc GR . . . .
H37C H 0.7566 0.3741 0.6351 0.066 Uiso 1 1 calc GR . . . .
C13 C 0.4291(3) 0.48383(16) 0.54570(10) 0.0468(8) Uani 1 1 d . . . . .
H13 H 0.4427 0.5273 0.5358 0.056 Uiso 1 1 calc R . . . .
C81 C 0.8143(2) 0.60642(15) 0.54978(8) 0.0344(6) Uani 1 1 d . . . . .
H81A H 0.8654 0.5803 0.5361 0.052 Uiso 1 1 calc GR . . . .
H81B H 0.7861 0.5794 0.5707 0.052 Uiso 1 1 calc GR . . . .
H81C H 0.8448 0.6471 0.5605 0.052 Uiso 1 1 calc GR . . . .
C18 C 0.4509(2) 0.43835(15) 0.47761(8) 0.0341(6) Uani 1 1 d . . . . .
H18A H 0.4895 0.4802 0.4735 0.041 Uiso 1 1 calc R . . . .
H18B H 0.4920 0.4005 0.4680 0.041 Uiso 1 1 calc R . . . .
C55 C 0.8579(2) 0.87117(16) 0.28845(9) 0.0394(7) Uani 1 1 d . . . . .
H55A H 0.9007 0.9082 0.2981 0.047 Uiso 1 1 calc R . . . .
H55B H 0.8578 0.8730 0.2600 0.047 Uiso 1 1 calc R . . . .
C15 C 0.4066(2) 0.36651(13) 0.53546(8) 0.0268(6) Uani 1 1 d . . . . .
H15 H 0.4017 0.3290 0.5187 0.032 Uiso 1 1 calc R . . . .
C3 C 0.1248(2) 0.38813(16) 0.72520(11) 0.0457(8) Uani 1 1 d . . . . .
H3A H 0.0813 0.4279 0.7216 0.055 Uiso 1 1 calc R . . . .
H3B H 0.1316 0.3799 0.7532 0.055 Uiso 1 1 calc R . . . .
C14 C 0.4323(2) 0.42920(14) 0.52037(8) 0.0350(7) Uani 1 1 d . . . . .
C17 C 0.5122(4) 0.5635(2) 0.61875(11) 0.0636(11) Uani 1 1 d . . . . .
H17A H 0.5095 0.6033 0.6353 0.095 Uiso 1 1 calc GR . . . .
H17B H 0.5448 0.5750 0.5943 0.095 Uiso 1 1 calc GR . . . .
H17C H 0.5507 0.5281 0.6317 0.095 Uiso 1 1 calc GR . . . .
C27 C -0.0464(2) 0.25609(18) 0.59446(10) 0.0434(8) Uani 1 1 d . . . . .
H27A H -0.0050 0.2712 0.6161 0.065 Uiso 1 1 calc GR . . . .
H27B H -0.0498 0.2070 0.5945 0.065 Uiso 1 1 calc GR . . . .
H27C H -0.1141 0.2746 0.5971 0.065 Uiso 1 1 calc GR . . . .
C79 C 1.0321(2) 0.72652(18) 0.40672(9) 0.0392(7) Uani 1 1 d . . . . .
H79A H 0.9884 0.7370 0.3848 0.059 Uiso 1 1 calc GR . . . .
H79B H 1.0376 0.6777 0.4095 0.059 Uiso 1 1 calc GR . . . .
H79C H 1.0987 0.7457 0.4023 0.059 Uiso 1 1 calc GR . . . .
C89 C 0.2492(3) 0.86798(15) 0.34076(10) 0.0442(8) Uani 1 1 d . . . . .
H89A H 0.2314 0.9138 0.3331 0.066 Uiso 1 1 calc GR . . . .
H89B H 0.3171 0.8677 0.3515 0.066 Uiso 1 1 calc GR . . . .
H89C H 0.2016 0.8520 0.3602 0.066 Uiso 1 1 calc GR . . . .
C91 C 0.1560(2) 0.54149(14) 0.37231(8) 0.0327(6) Uani 1 1 d . . . . .
H91A H 0.2216 0.5194 0.3730 0.049 Uiso 1 1 calc GR . . . .
H91B H 0.1030 0.5075 0.3730 0.049 Uiso 1 1 calc GR . . . .
H91C H 0.1494 0.5713 0.3946 0.049 Uiso 1 1 calc GR . . . .
C11 C 0.3876(3) 0.41358(15) 0.59917(9) 0.0394(7) Uani 1 1 d . . . . .
H11 H 0.3741 0.4079 0.6258 0.047 Uiso 1 1 calc R . . . .
C29 C 0.2486(3) 0.06825(18) 0.49357(11) 0.0591(10) Uani 1 1 d . . . . .
H29A H 0.3035 0.0631 0.5121 0.089 Uiso 1 1 calc GR . . . .
H29B H 0.2605 0.0388 0.4714 0.089 Uiso 1 1 calc GR . . . .
H29C H 0.1850 0.0561 0.5059 0.089 Uiso 1 1 calc GR . . . .


_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
P1 O2 1.6600(17) . ?
P1 O1 1.6643(18) . ?
P1 N1 1.647(2) . ?
P2 O6 1.6562(17) . ?
P2 O5 1.6629(17) . ?
P2 N2 1.651(2) . ?
O6 C61 1.443(3) . ?
O4 C50 1.440(3) . ?
O4 C8 1.424(3) . ?
O3 C50 1.427(3) . ?
O3 C7 1.428(3) . ?
O7 C59 1.431(3) . ?
O7 C102 1.427(3) . ?
O5 C58 1.440(3) . ?
O2 C9 1.442(3) . ?
C40 C45 1.389(3) . ?
C40 C9 1.538(3) . ?
C40 C41 1.403(3) . ?
O8 C60 1.426(3) . ?
O8 C102 1.438(3) . ?
O1 C6 1.443(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.389(4) . ?
C33 C34 1.393(4) . ?
N2 C53 1.466(3) . ?
N2 C57 1.468(3) . ?
C92 C97 1.389(3) . ?
C92 C61 1.537(3) . ?
C92 C93 1.400(3) . ?
C60 H60 1.0000 . ?
C60 C59 1.539(3) . ?
C60 C61 1.567(3) . ?
C67 H67 0.9500 . ?
C67 C62 1.396(4) . ?
C67 C66 1.389(4) . ?
C59 H59 1.0000 . ?
C59 C58 1.554(3) . ?
C96 C95 1.383(4) . ?
C96 C97 1.400(3) . ?
C96 C100 1.509(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(4) . ?
C31 C30 1.397(3) . ?
C72 C77 1.388(3) . ?
C72 C73 1.398(4) . ?
C72 C58 1.535(3) . ?
C85 H85 0.9500 . ?
C85 C84 1.391(4) . ?
C85 C86 1.394(4) . ?
C95 H95 0.9500 . ?
C95 C94 1.392(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.397(3) . ?
N1 C1 1.463(3) . ?
N1 C5 1.461(3) . ?
C94 C93 1.391(4) . ?
C94 C98 1.516(3) . ?
C77 H77 0.9500 . ?
C77 C76 1.399(4) . ?
C102 C103 1.520(3) . ?
C102 C104 1.515(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C46 1.530(4) . ?
C62 C63 1.396(4) . ?
C62 C58 1.542(3) . ?
C50 C51 1.514(3) . ?
C50 C52 1.516(4) . ?
C25 H25 0.9500 . ?
C25 C20 1.396(4) . ?
C25 C24 1.397(4) . ?
C84 C83 1.399(4) . ?
C84 C88 1.513(4) . ?
C35 H35 0.9500 . ?
C35 C30 1.393(3) . ?
C35 C34 1.393(4) . ?
C44 C48 1.522(3) . ?
C44 C43 1.389(4) . ?
C82 C61 1.524(3) . ?
C82 C87 1.397(3) . ?
C82 C83 1.394(4) . ?
C9 C8 1.559(3) . ?
C9 C30 1.529(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.395(4) . ?
C21 C22 1.387(4) . ?
C97 H97 0.9500 . ?
C66 C65 1.395(4) . ?
C66 C70 1.507(4) . ?
C32 C36 1.513(4) . ?
C42 C41 1.388(3) . ?
C42 C43 1.397(4) . ?
C42 C46 1.515(3) . ?
C64 C68 1.518(4) . ?
C64 C63 1.390(4) . ?
C64 C65 1.394(4) . ?
C87 H87 0.9500 . ?
C87 C86 1.392(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.384(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C24 1.512(4) . ?
C28 C29 1.481(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.524(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.521(4) . ?
C8 H8 1.0000 . ?
C8 C7 1.538(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.521(4) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.523(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C20 C6 1.532(4) . ?
C10 C6 1.537(3) . ?
C10 C15 1.398(4) . ?
C10 C11 1.398(4) . ?
C41 H41 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C86 1.514(4) . ?
C90 C91 1.514(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.387(4) . ?
C23 C24 1.395(4) . ?
C22 C26 1.520(4) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C99 C98 1.534(4) . ?
C43 H43 0.9500 . ?
C93 H93 0.9500 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C101 C100 1.521(4) . ?
C83 H83 0.9500 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.519(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.511(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C74 1.518(4) . ?
C78 C79 1.513(4) . ?
C7 H7 1.0000 . ?
C7 C6 1.555(3) . ?
C76 C75 1.389(4) . ?
C76 C80 1.521(4) . ?
C75 H75 0.9500 . ?
C75 C74 1.395(4) . ?
C100 H10J 0.9900 . ?
C100 H10K 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.526(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.524(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.528(4) . ?
C34 C38 1.517(4) . ?
C63 H63 0.9500 . ?
C12 C16 1.534(5) . ?
C12 C13 1.390(5) . ?
C12 C11 1.394(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.524(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.515(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.505(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.514(4) . ?
C65 H65 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.485(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C18 1.511(4) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.526(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.526(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C70 1.532(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.400(5) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C14 1.517(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C14 1.397(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C11 H11 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 P1 O1 96.95(9) . . ?
N1 P1 O2 98.90(10) . . ?
N1 P1 O1 97.81(10) . . ?
O6 P2 O5 96.91(8) . . ?
N2 P2 O6 98.35(9) . . ?
N2 P2 O5 97.99(9) . . ?
C61 O6 P2 119.59(14) . . ?
C8 O4 C50 109.37(17) . . ?
C50 O3 C7 106.66(17) . . ?
C102 O7 C59 106.86(17) . . ?
C58 O5 P2 122.71(14) . . ?
C9 O2 P1 120.12(14) . . ?
C45 C40 C9 123.0(2) . . ?
C45 C40 C41 118.8(2) . . ?
C41 C40 C9 118.1(2) . . ?
C60 O8 C102 109.69(17) . . ?
C6 O1 P1 122.09(15) . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.4(2) . . ?
C34 C33 H33 119.3 . . ?
C53 N2 P2 119.52(17) . . ?
C53 N2 C57 113.9(2) . . ?
C57 N2 P2 123.56(17) . . ?
C97 C92 C61 122.4(2) . . ?
C97 C92 C93 118.7(2) . . ?
C93 C92 C61 118.8(2) . . ?
O8 C60 H60 108.5 . . ?
O8 C60 C59 104.25(18) . . ?
O8 C60 C61 111.39(18) . . ?
C59 C60 H60 108.5 . . ?
C59 C60 C61 115.42(19) . . ?
C61 C60 H60 108.5 . . ?
C62 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C66 C67 C62 121.2(2) . . ?
O7 C59 C60 103.18(18) . . ?
O7 C59 H59 108.8 . . ?
O7 C59 C58 110.44(18) . . ?
C60 C59 H59 108.8 . . ?
C60 C59 C58 116.61(19) . . ?
C58 C59 H59 108.8 . . ?
C95 C96 C97 118.6(2) . . ?
C95 C96 C100 121.2(2) . . ?
C97 C96 C100 120.1(2) . . ?
C32 C31 H31 119.5 . . ?
C32 C31 C30 121.0(2) . . ?
C30 C31 H31 119.5 . . ?
C77 C72 C73 118.3(2) . . ?
C77 C72 C58 124.5(2) . . ?
C73 C72 C58 117.0(2) . . ?
C84 C85 H85 119.1 . . ?
C84 C85 C86 121.9(2) . . ?
C86 C85 H85 119.1 . . ?
C96 C95 H95 119.2 . . ?
C96 C95 C94 121.5(2) . . ?
C94 C95 H95 119.2 . . ?
C40 C45 H45 119.3 . . ?
C40 C45 C44 121.4(2) . . ?
C44 C45 H45 119.3 . . ?
C1 N1 P1 125.02(18) . . ?
C5 N1 P1 120.10(18) . . ?
C5 N1 C1 114.9(2) . . ?
C95 C94 C98 119.3(2) . . ?
C93 C94 C95 118.9(2) . . ?
C93 C94 C98 121.8(2) . . ?
C72 C77 H77 119.2 . . ?
C72 C77 C76 121.5(2) . . ?
C76 C77 H77 119.2 . . ?
O7 C102 O8 105.33(18) . . ?
O7 C102 C103 110.8(2) . . ?
O7 C102 C104 109.52(19) . . ?
O8 C102 C103 110.98(19) . . ?
O8 C102 C104 107.92(19) . . ?
C104 C102 C103 112.0(2) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
C67 C62 C58 121.0(2) . . ?
C63 C62 C67 119.0(2) . . ?
C63 C62 C58 119.9(2) . . ?
O4 C50 C51 107.09(19) . . ?
O4 C50 C52 111.0(2) . . ?
O3 C50 O4 105.15(18) . . ?
O3 C50 C51 110.0(2) . . ?
O3 C50 C52 110.9(2) . . ?
C51 C50 C52 112.4(2) . . ?
C20 C25 H25 119.5 . . ?
C20 C25 C24 121.0(2) . . ?
C24 C25 H25 119.5 . . ?
C85 C84 C83 118.5(2) . . ?
C85 C84 C88 121.5(2) . . ?
C83 C84 C88 119.9(2) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C30 121.2(2) . . ?
C45 C44 C48 120.4(2) . . ?
C43 C44 C45 118.4(2) . . ?
C43 C44 C48 121.1(2) . . ?
C87 C82 C61 119.8(2) . . ?
C83 C82 C61 121.2(2) . . ?
C83 C82 C87 118.9(2) . . ?
O2 C9 C40 108.58(18) . . ?
O2 C9 C8 108.82(18) . . ?
O2 C9 C30 106.73(18) . . ?
C40 C9 C8 110.98(19) . . ?
C30 C9 C40 111.51(18) . . ?
C30 C9 C8 110.08(19) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C22 C21 C20 121.7(2) . . ?
C92 C97 C96 121.3(2) . . ?
C92 C97 H97 119.4 . . ?
C96 C97 H97 119.4 . . ?
C67 C66 C65 118.6(2) . . ?
C67 C66 C70 121.3(2) . . ?
C65 C66 C70 120.1(2) . . ?
O6 C61 C92 108.98(18) . . ?
O6 C61 C60 107.81(18) . . ?
O6 C61 C82 106.21(18) . . ?
C92 C61 C60 110.93(18) . . ?
C82 C61 C92 111.96(19) . . ?
C82 C61 C60 110.73(18) . . ?
C33 C32 C31 118.9(2) . . ?
C33 C32 C36 121.0(2) . . ?
C31 C32 C36 120.1(2) . . ?
C41 C42 C43 118.6(2) . . ?
C41 C42 C46 121.7(2) . . ?
C43 C42 C46 119.6(2) . . ?
C63 C64 C68 120.9(3) . . ?
C63 C64 C65 118.8(3) . . ?
C65 C64 C68 120.3(2) . . ?
C82 C87 H87 119.3 . . ?
C86 C87 C82 121.3(2) . . ?
C86 C87 H87 119.3 . . ?
C72 C73 H73 119.2 . . ?
C74 C73 C72 121.6(2) . . ?
C74 C73 H73 119.2 . . ?
H28A C28 H28B 107.8 . . ?
C24 C28 H28A 109.0 . . ?
C24 C28 H28B 109.0 . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C29 C28 C24 112.9(2) . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
N1 C1 C2 110.4(2) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
C44 C48 H48A 108.7 . . ?
C44 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 C44 114.4(2) . . ?
C49 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
O4 C8 C9 110.23(18) . . ?
O4 C8 H8 108.4 . . ?
O4 C8 C7 104.39(18) . . ?
C9 C8 H8 108.4 . . ?
C7 C8 C9 116.71(19) . . ?
C7 C8 H8 108.4 . . ?
N2 C53 H53A 109.3 . . ?
N2 C53 H53B 109.3 . . ?
N2 C53 C54 111.6(2) . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
N2 C57 H57A 109.5 . . ?
N2 C57 H57B 109.5 . . ?
N2 C57 C56 110.5(2) . . ?
H57A C57 H57B 108.1 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C25 C20 C6 123.9(2) . . ?
C21 C20 C25 118.5(2) . . ?
C21 C20 C6 117.3(2) . . ?
C15 C10 C6 120.6(2) . . ?
C15 C10 C11 119.5(3) . . ?
C11 C10 C6 119.8(2) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.0(2) . . ?
C42 C41 H41 119.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C31 C30 C9 120.9(2) . . ?
C35 C30 C31 118.8(2) . . ?
C35 C30 C9 120.2(2) . . ?
H90A C90 H90B 107.6 . . ?
C86 C90 H90A 108.7 . . ?
C86 C90 H90B 108.7 . . ?
C86 C90 C91 114.0(2) . . ?
C91 C90 H90A 108.7 . . ?
C91 C90 H90B 108.7 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(2) . . ?
C24 C23 H23 119.2 . . ?
C21 C22 C23 118.6(3) . . ?
C21 C22 C26 119.9(2) . . ?
C23 C22 C26 121.5(2) . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
C44 C43 C42 121.7(2) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C92 C93 H93 119.5 . . ?
C94 C93 C92 120.9(2) . . ?
C94 C93 H93 119.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
C84 C83 H83 119.5 . . ?
C82 C83 C84 121.1(2) . . ?
C82 C83 H83 119.5 . . ?
C102 C104 H10G 109.5 . . ?
C102 C104 H10H 109.5 . . ?
C102 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 108.0 . . ?
C55 C56 C57 110.9(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C22 C26 H26A 108.7 . . ?
C22 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 C22 114.2(2) . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H78A C78 H78B 107.7 . . ?
C74 C78 H78A 108.9 . . ?
C74 C78 H78B 108.9 . . ?
C79 C78 H78A 108.9 . . ?
C79 C78 H78B 108.9 . . ?
C79 C78 C74 113.3(2) . . ?
C25 C24 C28 120.7(2) . . ?
C23 C24 C25 118.6(2) . . ?
C23 C24 C28 120.8(2) . . ?
O3 C7 C8 102.94(18) . . ?
O3 C7 H7 108.7 . . ?
O3 C7 C6 111.38(18) . . ?
C8 C7 H7 108.7 . . ?
C8 C7 C6 116.2(2) . . ?
C6 C7 H7 108.7 . . ?
C85 C86 C90 121.0(2) . . ?
C87 C86 C85 118.3(2) . . ?
C87 C86 C90 120.7(2) . . ?
C77 C76 C80 118.9(2) . . ?
C75 C76 C77 118.6(2) . . ?
C75 C76 C80 122.6(2) . . ?
C76 C75 H75 119.4 . . ?
C76 C75 C74 121.2(2) . . ?
C74 C75 H75 119.4 . . ?
C96 C100 C101 112.7(2) . . ?
C96 C100 H10J 109.1 . . ?
C96 C100 H10K 109.1 . . ?
C101 C100 H10J 109.1 . . ?
C101 C100 H10K 109.1 . . ?
H10J C100 H10K 107.8 . . ?
C73 C74 C78 119.6(2) . . ?
C73 C74 C75 118.9(2) . . ?
C75 C74 C78 121.5(2) . . ?
C64 C68 H68A 109.0 . . ?
C64 C68 H68B 109.0 . . ?
C64 C68 C69 112.9(3) . . ?
H68A C68 H68B 107.8 . . ?
C69 C68 H68A 109.0 . . ?
C69 C68 H68B 109.0 . . ?
C84 C88 H88A 109.3 . . ?
C84 C88 H88B 109.3 . . ?
C84 C88 C89 111.5(2) . . ?
H88A C88 H88B 108.0 . . ?
C89 C88 H88A 109.3 . . ?
C89 C88 H88B 109.3 . . ?
C32 C36 H36A 109.2 . . ?
C32 C36 H36B 109.2 . . ?
C32 C36 C37 112.1(2) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C33 C34 C38 121.1(2) . . ?
C35 C34 C33 118.6(2) . . ?
C35 C34 C38 120.3(2) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 120.9(2) . . ?
C64 C63 H63 119.5 . . ?
C13 C12 C16 120.4(3) . . ?
C13 C12 C11 118.3(3) . . ?
C11 C12 C16 121.2(3) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.2(2) . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C34 C38 H38A 108.8 . . ?
C34 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 C34 113.9(2) . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
O1 C6 C20 109.2(2) . . ?
O1 C6 C10 105.64(19) . . ?
O1 C6 C7 105.55(18) . . ?
C20 C6 C10 109.0(2) . . ?
C20 C6 C7 117.6(2) . . ?
C10 C6 C7 109.1(2) . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C42 C46 C47 111.7(2) . . ?
C42 C46 H46A 109.3 . . ?
C42 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C76 C80 H80A 108.0 . . ?
C76 C80 H80B 108.0 . . ?
H80A C80 H80B 107.2 . . ?
C81 C80 C76 117.4(2) . . ?
C81 C80 H80A 108.0 . . ?
C81 C80 H80B 108.0 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 C4 110.7(2) . . ?
H5A C5 H5B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C66 C65 H65 119.3 . . ?
C64 C65 C66 121.5(2) . . ?
C64 C65 H65 119.3 . . ?
C12 C16 H16A 109.1 . . ?
C12 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C12 112.5(3) . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C94 C98 C99 112.7(2) . . ?
C94 C98 H98A 109.1 . . ?
C94 C98 H98B 109.1 . . ?
C99 C98 H98A 109.1 . . ?
C99 C98 H98B 109.1 . . ?
H98A C98 H98B 107.8 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 C55 110.8(2) . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 C3 110.5(3) . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
O5 C58 C59 106.17(18) . . ?
O5 C58 C72 109.19(19) . . ?
O5 C58 C62 104.87(18) . . ?
C72 C58 C59 117.11(19) . . ?
C72 C58 C62 109.31(19) . . ?
C62 C58 C59 109.45(19) . . ?
C66 C70 C71 113.6(2) . . ?
C66 C70 H70A 108.9 . . ?
C66 C70 H70B 108.9 . . ?
C71 C70 H70A 108.9 . . ?
C71 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C12 C13 H13 118.4 . . ?
C12 C13 C14 123.2(3) . . ?
C14 C13 H13 118.4 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C19 C18 C14 112.2(3) . . ?
H18A C18 H18B 107.9 . . ?
C14 C18 H18A 109.2 . . ?
C14 C18 H18B 109.2 . . ?
C56 C55 C54 111.0(2) . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C54 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C10 C15 H15 119.3 . . ?
C14 C15 C10 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C2 C3 C4 110.9(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
C13 C14 C18 121.8(3) . . ?
C15 C14 C13 116.9(3) . . ?
C15 C14 C18 121.0(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_database_code_depnum_ccdc_archive 'CCDC 984483'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cu_bz8_52_0m
_audit_creation_date             2013-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C59 H67 N O4 P Pd, C H2 Cl2, B F4'
_chemical_formula_sum            'C60 H69 B Cl2 F4 N O4 P Pd'
_chemical_formula_weight         1163.24
_chemical_absolute_configuration ad
_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'
Cl Cl 0.3639 0.7018 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   12.2225(2)
_cell_length_b                   20.8872(3)
_cell_length_c                   21.6966(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5539.01(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.10
_cell_measurement_theta_min      4.08
_exptl_absorpt_coefficient_mu    4.363
_exptl_absorpt_correction_T_max  0.6784
_exptl_absorpt_correction_T_min  0.5350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0898 before and 0.0702 after correction.
The Ratio of minimum to maximum transmission is 0.7886.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.036
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25224
_diffrn_reflns_theta_full        65.11
_diffrn_reflns_theta_max         65.11
_diffrn_reflns_theta_min         2.94
_diffrn_ambient_temperature      100.08
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_number_gt                8799
_reflns_number_total             9289
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         9289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0526
_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. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C51(H51), C52(H52), C53(H53)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C60(H60A,H60B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C15(H15), C19(H19), C21(H21), C23(H23), C27(H27),
 C29(H29), C31(H31), C35(H35), C37(H37), C39(H39), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_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
Pd1 Pd 0.259827(12) 0.587247(7) 0.553779(7) 0.01302(5) Uani 1 1 d . . .
P1 P 0.29164(4) 0.48184(2) 0.54580(3) 0.01274(11) Uani 1 1 d . . .
O1 O 0.18516(13) 0.44470(7) 0.57409(7) 0.0142(3) Uani 1 1 d . . .
O2 O 0.31096(13) 0.44608(7) 0.48166(7) 0.0161(3) Uani 1 1 d . . .
O3 O -0.04821(13) 0.47476(8) 0.47243(7) 0.0157(3) Uani 1 1 d . . .
O4 O 0.06489(13) 0.47936(8) 0.38847(7) 0.0167(3) Uani 1 1 d . . .
N1 N 0.39804(16) 0.45527(9) 0.58361(9) 0.0163(4) Uani 1 1 d . . .
C1 C 0.4420(2) 0.39022(12) 0.57766(12) 0.0215(5) Uani 1 1 d . . .
H1A H 0.5229 0.3917 0.5783 0.026 Uiso 1 1 calc R . .
H1B H 0.4187 0.3716 0.5378 0.026 Uiso 1 1 calc R . .
C2 C 0.4011(2) 0.34845(12) 0.63019(13) 0.0270(6) Uani 1 1 d . . .
H2A H 0.4336 0.3052 0.6268 0.032 Uiso 1 1 calc R . .
H2B H 0.3206 0.3441 0.6275 0.032 Uiso 1 1 calc R . .
C3 C 0.4320(2) 0.37794(14) 0.69197(13) 0.0289(6) Uani 1 1 d . . .
H3A H 0.5126 0.3774 0.6966 0.035 Uiso 1 1 calc R . .
H3B H 0.4001 0.3521 0.7257 0.035 Uiso 1 1 calc R . .
C4 C 0.3907(2) 0.44681(14) 0.69689(12) 0.0283(6) Uani 1 1 d . . .
H4A H 0.3097 0.4468 0.6987 0.034 Uiso 1 1 calc R . .
H4B H 0.4185 0.4663 0.7354 0.034 Uiso 1 1 calc R . .
C5 C 0.4283(2) 0.48663(12) 0.64194(11) 0.0212(5) Uani 1 1 d . . .
H5A H 0.3941 0.5296 0.6439 0.025 Uiso 1 1 calc R . .
H5B H 0.5086 0.4922 0.6437 0.025 Uiso 1 1 calc R . .
C6 C 0.07739(17) 0.47093(10) 0.56032(10) 0.0134(4) Uani 1 1 d . . .
C7 C 0.05651(18) 0.45366(10) 0.49181(10) 0.0133(4) Uani 1 1 d . . .
H7 H 0.0583 0.4060 0.4881 0.016 Uiso 1 1 calc R . .
C8 C 0.13236(18) 0.48156(10) 0.44180(10) 0.0142(4) Uani 1 1 d . . .
H8 H 0.1513 0.5269 0.4519 0.017 Uiso 1 1 calc R . .
C9 C 0.2376(2) 0.44299(10) 0.42830(9) 0.0149(4) Uani 1 1 d . . .
C10 C 0.07160(19) 0.54190(10) 0.57872(10) 0.0148(5) Uani 1 1 d . . .
C11 C 0.12943(19) 0.56174(11) 0.63240(10) 0.0146(5) Uani 1 1 d . . .
H11 H 0.1835 0.5345 0.6498 0.018 Uiso 1 1 calc R . .
C12 C 0.1072(2) 0.62121(11) 0.65992(11) 0.0200(5) Uani 1 1 d . . .
C13 C 0.0260(2) 0.65915(11) 0.63545(11) 0.0211(5) Uani 1 1 d . . .
H13 H 0.0076 0.6981 0.6555 0.025 Uiso 1 1 calc R . .
C14 C -0.0296(2) 0.64189(11) 0.58216(12) 0.0189(5) Uani 1 1 d . . .
C15 C -0.00527(17) 0.58391(11) 0.55366(11) 0.0175(4) Uani 1 1 d . . .
H15 H -0.0416 0.5727 0.5165 0.021 Uiso 1 1 calc R . .
C16 C 0.1732(2) 0.64174(13) 0.71534(12) 0.0282(6) Uani 1 1 d . . .
H16A H 0.2050 0.6039 0.7352 0.042 Uiso 1 1 calc R . .
H16B H 0.1255 0.6640 0.7446 0.042 Uiso 1 1 calc R . .
H16C H 0.2319 0.6706 0.7022 0.042 Uiso 1 1 calc R . .
C17 C -0.1147(2) 0.68516(11) 0.55413(15) 0.0293(6) Uani 1 1 d . . .
H17A H -0.0943 0.6952 0.5115 0.044 Uiso 1 1 calc R . .
H17B H -0.1193 0.7249 0.5781 0.044 Uiso 1 1 calc R . .
H17C H -0.1859 0.6636 0.5546 0.044 Uiso 1 1 calc R . .
C18 C -0.00154(19) 0.43103(10) 0.60008(10) 0.0142(5) Uani 1 1 d . . .
C19 C -0.08833(19) 0.45859(11) 0.63190(10) 0.0153(5) Uani 1 1 d . . .
H19 H -0.0994 0.5036 0.6297 0.018 Uiso 1 1 calc R . .
C20 C -0.15961(18) 0.42121(12) 0.66715(10) 0.0176(5) Uani 1 1 d . . .
C21 C -0.1419(2) 0.35547(11) 0.66978(11) 0.0184(5) Uani 1 1 d . . .
H21 H -0.1896 0.3296 0.6938 0.022 Uiso 1 1 calc R . .
C22 C -0.0559(2) 0.32659(11) 0.63809(11) 0.0202(5) Uani 1 1 d . . .
C23 C 0.0138(2) 0.36532(12) 0.60323(11) 0.0181(5) Uani 1 1 d . . .
H23 H 0.0727 0.3463 0.5813 0.022 Uiso 1 1 calc R . .
C24 C -0.2526(2) 0.45164(11) 0.70167(11) 0.0249(5) Uani 1 1 d . . .
H24A H -0.3137 0.4593 0.6734 0.037 Uiso 1 1 calc R . .
H24B H -0.2284 0.4924 0.7193 0.037 Uiso 1 1 calc R . .
H24C H -0.2765 0.4230 0.7348 0.037 Uiso 1 1 calc R . .
C25 C -0.0384(2) 0.25527(12) 0.64194(14) 0.0300(6) Uani 1 1 d . . .
H25A H 0.0017 0.2450 0.6798 0.045 Uiso 1 1 calc R . .
H25B H 0.0038 0.2409 0.6061 0.045 Uiso 1 1 calc R . .
H25C H -0.1095 0.2335 0.6424 0.045 Uiso 1 1 calc R . .
C26 C 0.30612(19) 0.47080(11) 0.37533(10) 0.0147(5) Uani 1 1 d . . .
C27 C 0.39836(19) 0.43583(11) 0.35774(11) 0.0170(5) Uani 1 1 d . . .
H27 H 0.4112 0.3952 0.3760 0.020 Uiso 1 1 calc R . .
C28 C 0.4718(2) 0.45897(12) 0.31422(11) 0.0205(5) Uani 1 1 d . . .
C29 C 0.4506(2) 0.51854(12) 0.28793(11) 0.0204(5) Uani 1 1 d . . .
H29 H 0.4992 0.5347 0.2575 0.024 Uiso 1 1 calc R . .
C30 C 0.3604(2) 0.55508(11) 0.30490(11) 0.0186(5) Uani 1 1 d . . .
C31 C 0.28739(18) 0.53022(11) 0.34866(10) 0.0160(5) Uani 1 1 d . . .
H31 H 0.2246 0.5542 0.3601 0.019 Uiso 1 1 calc R . .
C32 C 0.5712(2) 0.42100(13) 0.29601(12) 0.0264(5) Uani 1 1 d . . .
H32A H 0.6373 0.4448 0.3073 0.040 Uiso 1 1 calc R . .
H32B H 0.5704 0.4138 0.2514 0.040 Uiso 1 1 calc R . .
H32C H 0.5705 0.3797 0.3175 0.040 Uiso 1 1 calc R . .
C33 C 0.3436(2) 0.62036(13) 0.27664(12) 0.0250(6) Uani 1 1 d . . .
H33A H 0.3929 0.6512 0.2964 0.037 Uiso 1 1 calc R . .
H33B H 0.2676 0.6339 0.2828 0.037 Uiso 1 1 calc R . .
H33C H 0.3595 0.6184 0.2324 0.037 Uiso 1 1 calc R . .
C34 C 0.21189(18) 0.37231(11) 0.41652(11) 0.0161(5) Uani 1 1 d . . .
C35 C 0.22807(19) 0.32516(11) 0.46104(11) 0.0204(5) Uani 1 1 d . . .
H35 H 0.2571 0.3367 0.5001 0.024 Uiso 1 1 calc R . .
C36 C 0.2024(2) 0.26131(11) 0.44927(13) 0.0257(5) Uani 1 1 d . . .
C37 C 0.1573(2) 0.24575(12) 0.39207(13) 0.0263(6) Uani 1 1 d . . .
H37 H 0.1393 0.2024 0.3836 0.032 Uiso 1 1 calc R . .
C38 C 0.1381(2) 0.29177(12) 0.34740(12) 0.0233(5) Uani 1 1 d . . .
C39 C 0.16746(19) 0.35489(12) 0.35993(11) 0.0193(5) Uani 1 1 d . . .
H39 H 0.1569 0.3867 0.3292 0.023 Uiso 1 1 calc R . .
C40 C 0.2249(3) 0.21015(13) 0.49670(15) 0.0399(7) Uani 1 1 d . . .
H40A H 0.2810 0.1808 0.4810 0.060 Uiso 1 1 calc R . .
H40B H 0.1575 0.1862 0.5050 0.060 Uiso 1 1 calc R . .
H40C H 0.2508 0.2301 0.5349 0.060 Uiso 1 1 calc R . .
C41 C 0.0858(2) 0.27495(13) 0.28713(13) 0.0309(6) Uani 1 1 d . . .
H41A H 0.0064 0.2716 0.2926 0.046 Uiso 1 1 calc R . .
H41B H 0.1146 0.2339 0.2726 0.046 Uiso 1 1 calc R . .
H41C H 0.1021 0.3083 0.2568 0.046 Uiso 1 1 calc R . .
C42 C -0.0484(2) 0.47498(12) 0.40641(11) 0.0190(5) Uani 1 1 d . . .
C43 C -0.1083(2) 0.53394(14) 0.38409(12) 0.0266(6) Uani 1 1 d . . .
H43A H -0.1853 0.5314 0.3965 0.040 Uiso 1 1 calc R . .
H43B H -0.1035 0.5364 0.3391 0.040 Uiso 1 1 calc R . .
H43C H -0.0750 0.5722 0.4023 0.040 Uiso 1 1 calc R . .
C44 C -0.0956(2) 0.41273(14) 0.38214(12) 0.0271(5) Uani 1 1 d . . .
H44A H -0.0555 0.3766 0.4000 0.041 Uiso 1 1 calc R . .
H44B H -0.0887 0.4116 0.3371 0.041 Uiso 1 1 calc R . .
H44C H -0.1730 0.4098 0.3936 0.041 Uiso 1 1 calc R . .
C45 C 0.1314(2) 0.77676(11) 0.57136(11) 0.0211(5) Uani 1 1 d . . .
H45 H 0.0871 0.7623 0.5382 0.025 Uiso 1 1 calc R . .
C46 C 0.0925(2) 0.82475(12) 0.61064(12) 0.0249(6) Uani 1 1 d . . .
H46 H 0.0209 0.8415 0.6051 0.030 Uiso 1 1 calc R . .
C47 C 0.1578(2) 0.84774(13) 0.65729(12) 0.0284(6) Uani 1 1 d . . .
H47 H 0.1313 0.8802 0.6840 0.034 Uiso 1 1 calc R . .
C48 C 0.2630(3) 0.82334(11) 0.66524(11) 0.0269(5) Uani 1 1 d . . .
H48 H 0.3091 0.8403 0.6965 0.032 Uiso 1 1 calc R . .
C49 C 0.3004(2) 0.77454(11) 0.62781(11) 0.0217(5) Uani 1 1 d . . .
H49 H 0.3715 0.7574 0.6342 0.026 Uiso 1 1 calc R . .
C50 C 0.2344(2) 0.75004(10) 0.58037(10) 0.0179(5) Uani 1 1 d . . .
C51 C 0.2707(2) 0.69859(10) 0.53897(10) 0.0174(5) Uani 1 1 d . . .
H51 H 0.2527 0.7096 0.4953 0.021 Uiso 1 1 calc R . .
C52 C 0.37252(19) 0.66955(10) 0.54210(11) 0.0168(5) Uani 1 1 d . . .
H52 H 0.4236 0.6812 0.5763 0.020 Uiso 1 1 calc R . .
C53 C 0.39920(19) 0.61791(11) 0.50241(11) 0.0159(5) Uani 1 1 d . . .
H53 H 0.3797 0.6277 0.4587 0.019 Uiso 1 1 calc R . .
C54 C 0.50281(18) 0.58156(12) 0.50653(10) 0.0165(5) Uani 1 1 d . . .
C55 C 0.57936(18) 0.59115(11) 0.55380(11) 0.0209(4) Uani 1 1 d . . .
H55 H 0.5672 0.6234 0.5839 0.025 Uiso 1 1 calc R . .
C56 C 0.67312(19) 0.55347(12) 0.55677(12) 0.0228(5) Uani 1 1 d . . .
H56 H 0.7247 0.5607 0.5888 0.027 Uiso 1 1 calc R . .
C57 C 0.6925(2) 0.50575(13) 0.51396(12) 0.0252(5) Uani 1 1 d . . .
H57 H 0.7559 0.4796 0.5169 0.030 Uiso 1 1 calc R . .
C58 C 0.6176(2) 0.49671(13) 0.46641(12) 0.0254(6) Uani 1 1 d . . .
H58 H 0.6299 0.4643 0.4365 0.030 Uiso 1 1 calc R . .
C59 C 0.52505(19) 0.53490(12) 0.46253(11) 0.0200(5) Uani 1 1 d . . .
H59 H 0.4758 0.5291 0.4291 0.024 Uiso 1 1 calc R . .
Cl1 Cl 0.74838(8) 0.72249(3) 0.79735(4) 0.04945(18) Uani 1 1 d . . .
Cl2 Cl 0.67164(9) 0.62739(4) 0.71022(4) 0.0561(2) Uani 1 1 d . . .
C60 C 0.7136(4) 0.70609(17) 0.72041(17) 0.0611(11) Uani 1 1 d . . .
H60A H 0.6540 0.7352 0.7074 0.073 Uiso 1 1 calc R . .
H60B H 0.7778 0.7145 0.6938 0.073 Uiso 1 1 calc R . .
F1 F 0.57705(17) 0.75062(9) 0.58953(11) 0.0596(6) Uani 1 1 d . . .
F2 F 0.58159(19) 0.85508(11) 0.56503(9) 0.0639(6) Uani 1 1 d . . .
F3 F 0.72495(13) 0.80924(8) 0.61136(7) 0.0368(4) Uani 1 1 d . . .
F4 F 0.56641(15) 0.82498(10) 0.66429(8) 0.0445(4) Uani 1 1 d . . .
B1 B 0.6110(3) 0.80973(15) 0.60779(14) 0.0240(6) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2424(5) . ?
Pd1 C10 2.546(2) . ?
Pd1 C11 2.395(2) . ?
Pd1 C51 2.351(2) . ?
Pd1 C52 2.217(2) . ?
Pd1 C53 2.134(2) . ?
P1 O1 1.6347(16) . ?
P1 O2 1.5970(17) . ?
P1 N1 1.635(2) . ?
O1 C6 1.458(3) . ?
O2 C9 1.466(3) . ?
O3 C7 1.417(3) . ?
O3 C42 1.432(3) . ?
O4 C8 1.422(3) . ?
O4 C42 1.441(3) . ?
N1 C1 1.466(3) . ?
N1 C5 1.472(3) . ?
C1 C2 1.520(4) . ?
C2 C3 1.523(4) . ?
C3 C4 1.528(4) . ?
C4 C5 1.525(4) . ?
C6 C7 1.551(3) . ?
C6 C10 1.537(3) . ?
C6 C18 1.539(3) . ?
C7 C8 1.542(3) . ?
C8 C9 1.546(3) . ?
C9 C26 1.536(3) . ?
C9 C34 1.531(3) . ?
C10 C11 1.424(3) . ?
C10 C15 1.396(3) . ?
C11 C12 1.405(3) . ?
C12 C13 1.377(4) . ?
C12 C16 1.510(4) . ?
C13 C14 1.389(4) . ?
C14 C15 1.392(3) . ?
C14 C17 1.506(4) . ?
C18 C19 1.391(3) . ?
C18 C23 1.387(3) . ?
C19 C20 1.398(3) . ?
C20 C21 1.391(4) . ?
C20 C24 1.503(3) . ?
C21 C22 1.393(4) . ?
C22 C23 1.397(4) . ?
C22 C25 1.507(4) . ?
C26 C27 1.396(3) . ?
C26 C31 1.388(3) . ?
C27 C28 1.389(4) . ?
C28 C29 1.393(4) . ?
C28 C32 1.504(4) . ?
C29 C30 1.391(4) . ?
C30 C31 1.402(3) . ?
C30 C33 1.509(3) . ?
C34 C35 1.394(3) . ?
C34 C39 1.391(4) . ?
C35 C36 1.394(3) . ?
C36 C37 1.396(4) . ?
C36 C40 1.509(4) . ?
C37 C38 1.385(4) . ?
C38 C39 1.393(4) . ?
C38 C41 1.498(4) . ?
C42 C43 1.513(4) . ?
C42 C44 1.517(4) . ?
C45 C46 1.399(4) . ?
C45 C50 1.391(4) . ?
C46 C47 1.376(4) . ?
C47 C48 1.393(4) . ?
C48 C49 1.381(4) . ?
C49 C50 1.404(4) . ?
C50 C51 1.469(3) . ?
C51 C52 1.386(4) . ?
C52 C53 1.418(3) . ?
C53 C54 1.479(3) . ?
C54 C55 1.403(3) . ?
C54 C59 1.391(3) . ?
C55 C56 1.392(3) . ?
C56 C57 1.383(4) . ?
C57 C58 1.393(4) . ?
C58 C59 1.386(4) . ?
Cl1 C60 1.756(4) . ?
Cl2 C60 1.736(4) . ?
F1 B1 1.362(4) . ?
F2 B1 1.374(4) . ?
F3 B1 1.394(4) . ?
F4 B1 1.379(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
P1 Pd1 C10 78.92(5) . . ?
P1 Pd1 C11 87.25(6) . . ?
P1 Pd1 C51 161.93(6) . . ?
C11 Pd1 C10 33.33(8) . . ?
C51 Pd1 C10 116.61(8) . . ?
C51 Pd1 C11 110.79(8) . . ?
C52 Pd1 P1 130.14(6) . . ?
C52 Pd1 C10 150.92(8) . . ?
C52 Pd1 C11 131.86(8) . . ?
C52 Pd1 C51 35.17(9) . . ?
C53 Pd1 P1 96.66(6) . . ?
C53 Pd1 C10 160.72(8) . . ?
C53 Pd1 C11 165.96(8) . . ?
C53 Pd1 C51 65.59(8) . . ?
C53 Pd1 C52 37.98(9) . . ?
O1 P1 Pd1 107.39(6) . . ?
O2 P1 Pd1 123.51(6) . . ?
O2 P1 O1 102.89(8) . . ?
O2 P1 N1 99.25(9) . . ?
N1 P1 Pd1 115.63(8) . . ?
N1 P1 O1 106.49(9) . . ?
C6 O1 P1 117.66(13) . . ?
C9 O2 P1 128.21(14) . . ?
C7 O3 C42 107.39(17) . . ?
C8 O4 C42 109.84(16) . . ?
C1 N1 P1 124.17(17) . . ?
C1 N1 C5 113.33(19) . . ?
C5 N1 P1 118.67(16) . . ?
N1 C1 C2 110.2(2) . . ?
C1 C2 C3 110.3(2) . . ?
C2 C3 C4 111.1(2) . . ?
C5 C4 C3 111.1(2) . . ?
N1 C5 C4 110.7(2) . . ?
O1 C6 C7 104.94(17) . . ?
O1 C6 C10 110.54(17) . . ?
O1 C6 C18 104.36(17) . . ?
C10 C6 C7 117.76(18) . . ?
C10 C6 C18 110.35(18) . . ?
C18 C6 C7 107.95(17) . . ?
O3 C7 C6 111.15(17) . . ?
O3 C7 C8 102.51(17) . . ?
C8 C7 C6 119.19(18) . . ?
O4 C8 C7 102.23(17) . . ?
O4 C8 C9 108.16(17) . . ?
C7 C8 C9 115.91(18) . . ?
O2 C9 C8 109.65(16) . . ?
O2 C9 C26 103.95(18) . . ?
O2 C9 C34 107.46(16) . . ?
C26 C9 C8 113.48(18) . . ?
C34 C9 C8 111.29(19) . . ?
C34 C9 C26 110.60(18) . . ?
C6 C10 Pd1 105.19(14) . . ?
C11 C10 Pd1 67.48(12) . . ?
C11 C10 C6 118.1(2) . . ?
C15 C10 Pd1 106.96(14) . . ?
C15 C10 C6 122.4(2) . . ?
C15 C10 C11 118.0(2) . . ?
C10 C11 Pd1 79.19(13) . . ?
C12 C11 Pd1 103.58(14) . . ?
C12 C11 C10 120.6(2) . . ?
C11 C12 C16 119.1(2) . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 C16 121.9(2) . . ?
C12 C13 C14 121.6(2) . . ?
C13 C14 C15 119.4(2) . . ?
C13 C14 C17 121.2(2) . . ?
C15 C14 C17 119.4(2) . . ?
C14 C15 C10 121.2(2) . . ?
C19 C18 C6 122.16(19) . . ?
C23 C18 C6 118.6(2) . . ?
C23 C18 C19 119.2(2) . . ?
C18 C19 C20 121.1(2) . . ?
C19 C20 C24 120.5(2) . . ?
C21 C20 C19 118.5(2) . . ?
C21 C20 C24 121.0(2) . . ?
C20 C21 C22 121.6(2) . . ?
C21 C22 C23 118.5(2) . . ?
C21 C22 C25 120.5(2) . . ?
C23 C22 C25 121.1(2) . . ?
C18 C23 C22 121.1(2) . . ?
C27 C26 C9 116.5(2) . . ?
C31 C26 C9 124.1(2) . . ?
C31 C26 C27 119.1(2) . . ?
C28 C27 C26 121.7(2) . . ?
C27 C28 C29 118.0(2) . . ?
C27 C28 C32 121.1(2) . . ?
C29 C28 C32 120.9(2) . . ?
C30 C29 C28 122.0(2) . . ?
C29 C30 C31 118.7(2) . . ?
C29 C30 C33 119.7(2) . . ?
C31 C30 C33 121.6(2) . . ?
C26 C31 C30 120.6(2) . . ?
C35 C34 C9 122.4(2) . . ?
C39 C34 C9 118.7(2) . . ?
C39 C34 C35 118.8(2) . . ?
C34 C35 C36 121.1(2) . . ?
C35 C36 C37 118.3(2) . . ?
C35 C36 C40 120.8(3) . . ?
C37 C36 C40 120.9(2) . . ?
C38 C37 C36 121.8(2) . . ?
C37 C38 C39 118.5(2) . . ?
C37 C38 C41 121.4(2) . . ?
C39 C38 C41 120.2(2) . . ?
C34 C39 C38 121.3(2) . . ?
O3 C42 O4 105.61(18) . . ?
O3 C42 C43 108.9(2) . . ?
O3 C42 C44 110.2(2) . . ?
O4 C42 C43 109.1(2) . . ?
O4 C42 C44 109.03(19) . . ?
C43 C42 C44 113.7(2) . . ?
C50 C45 C46 120.6(2) . . ?
C47 C46 C45 120.1(2) . . ?
C46 C47 C48 119.9(2) . . ?
C49 C48 C47 120.2(2) . . ?
C48 C49 C50 120.7(2) . . ?
C45 C50 C49 118.4(2) . . ?
C45 C50 C51 118.7(2) . . ?
C49 C50 C51 122.8(2) . . ?
C50 C51 Pd1 128.53(15) . . ?
C52 C51 Pd1 67.13(12) . . ?
C52 C51 C50 124.1(2) . . ?
C51 C52 Pd1 77.70(13) . . ?
C51 C52 C53 120.6(2) . . ?
C53 C52 Pd1 67.82(12) . . ?
C52 C53 Pd1 74.19(13) . . ?
C52 C53 C54 123.4(2) . . ?
C54 C53 Pd1 119.85(15) . . ?
C55 C54 C53 122.8(2) . . ?
C59 C54 C53 119.0(2) . . ?
C59 C54 C55 118.1(2) . . ?
C56 C55 C54 120.2(2) . . ?
C57 C56 C55 121.2(2) . . ?
C56 C57 C58 118.8(2) . . ?
C59 C58 C57 120.2(2) . . ?
C58 C59 C54 121.4(2) . . ?
Cl2 C60 Cl1 112.16(19) . . ?
F1 B1 F2 110.4(3) . . ?
F1 B1 F3 108.3(2) . . ?
F1 B1 F4 110.3(3) . . ?
F2 B1 F3 107.7(3) . . ?
F2 B1 F4 109.7(2) . . ?
F4 B1 F3 110.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 O1 C6 39.88(15) . . . . ?
Pd1 P1 O2 C9 -58.40(18) . . . . ?
Pd1 P1 N1 C1 -171.06(16) . . . . ?
Pd1 P1 N1 C5 32.48(19) . . . . ?
Pd1 C10 C11 C12 99.5(2) . . . . ?
Pd1 C10 C15 C14 -76.8(2) . . . . ?
Pd1 C11 C12 C13 87.5(2) . . . . ?
Pd1 C11 C12 C16 -92.3(2) . . . . ?
Pd1 C51 C52 C53 54.69(18) . . . . ?
Pd1 C52 C53 C54 -115.7(2) . . . . ?
Pd1 C53 C54 C55 -84.0(3) . . . . ?
Pd1 C53 C54 C59 94.7(2) . . . . ?
P1 Pd1 C10 C6 -12.47(13) . . . . ?
P1 Pd1 C10 C11 102.05(13) . . . . ?
P1 Pd1 C10 C15 -144.05(16) . . . . ?
P1 Pd1 C11 C10 -73.92(13) . . . . ?
P1 Pd1 C11 C12 166.94(16) . . . . ?
P1 Pd1 C51 C50 -158.38(15) . . . . ?
P1 Pd1 C51 C52 -42.1(3) . . . . ?
P1 Pd1 C52 C51 164.20(10) . . . . ?
P1 Pd1 C52 C53 33.53(16) . . . . ?
P1 Pd1 C53 C52 -154.84(12) . . . . ?
P1 Pd1 C53 C54 -35.03(18) . . . . ?
P1 O1 C6 C7 73.84(18) . . . . ?
P1 O1 C6 C10 -54.1(2) . . . . ?
P1 O1 C6 C18 -172.73(13) . . . . ?
P1 O2 C9 C8 0.6(2) . . . . ?
P1 O2 C9 C26 122.23(17) . . . . ?
P1 O2 C9 C34 -120.50(17) . . . . ?
P1 N1 C1 C2 -98.6(2) . . . . ?
P1 N1 C5 C4 101.8(2) . . . . ?
O1 P1 O2 C9 62.88(18) . . . . ?
O1 P1 N1 C1 69.8(2) . . . . ?
O1 P1 N1 C5 -86.72(18) . . . . ?
O1 C6 C7 O3 178.18(16) . . . . ?
O1 C6 C7 C8 -63.0(2) . . . . ?
O1 C6 C10 Pd1 36.64(19) . . . . ?
O1 C6 C10 C11 -35.6(3) . . . . ?
O1 C6 C10 C15 158.7(2) . . . . ?
O1 C6 C18 C19 138.2(2) . . . . ?
O1 C6 C18 C23 -42.9(3) . . . . ?
O2 P1 O1 C6 -91.81(15) . . . . ?
O2 P1 N1 C1 -36.7(2) . . . . ?
O2 P1 N1 C5 166.79(17) . . . . ?
O2 C9 C26 C27 65.3(2) . . . . ?
O2 C9 C26 C31 -108.5(2) . . . . ?
O2 C9 C34 C35 18.3(3) . . . . ?
O2 C9 C34 C39 -163.77(18) . . . . ?
O3 C7 C8 O4 -32.9(2) . . . . ?
O3 C7 C8 C9 -150.27(17) . . . . ?
O4 C8 C9 O2 178.05(16) . . . . ?
O4 C8 C9 C26 62.3(2) . . . . ?
O4 C8 C9 C34 -63.2(2) . . . . ?
N1 P1 O1 C6 164.32(15) . . . . ?
N1 P1 O2 C9 172.29(17) . . . . ?
N1 C1 C2 C3 -56.9(3) . . . . ?
C1 N1 C5 C4 -57.1(3) . . . . ?
C1 C2 C3 C4 54.8(3) . . . . ?
C2 C3 C4 C5 -53.1(3) . . . . ?
C3 C4 C5 N1 53.2(3) . . . . ?
C5 N1 C1 C2 59.0(3) . . . . ?
C6 C7 C8 O4 -156.07(17) . . . . ?
C6 C7 C8 C9 86.6(2) . . . . ?
C6 C10 C11 Pd1 95.77(18) . . . . ?
C6 C10 C11 C12 -164.8(2) . . . . ?
C6 C10 C15 C14 162.0(2) . . . . ?
C6 C18 C19 C20 179.3(2) . . . . ?
C6 C18 C23 C22 -179.4(2) . . . . ?
C7 O3 C42 O4 -22.7(2) . . . . ?
C7 O3 C42 C43 -139.72(19) . . . . ?
C7 O3 C42 C44 94.9(2) . . . . ?
C7 C6 C10 Pd1 -83.92(19) . . . . ?
C7 C6 C10 C11 -156.16(19) . . . . ?
C7 C6 C10 C15 38.1(3) . . . . ?
C7 C6 C18 C19 -110.5(2) . . . . ?
C7 C6 C18 C23 68.4(3) . . . . ?
C7 C8 C9 O2 -67.9(2) . . . . ?
C7 C8 C9 C26 176.35(18) . . . . ?
C7 C8 C9 C34 50.8(2) . . . . ?
C8 O4 C42 O3 0.2(2) . . . . ?
C8 O4 C42 C43 117.1(2) . . . . ?
C8 O4 C42 C44 -118.2(2) . . . . ?
C8 C9 C26 C27 -175.62(19) . . . . ?
C8 C9 C26 C31 10.5(3) . . . . ?
C8 C9 C34 C35 -101.8(2) . . . . ?
C8 C9 C34 C39 76.2(3) . . . . ?
C9 C26 C27 C28 -174.2(2) . . . . ?
C9 C26 C31 C30 173.3(2) . . . . ?
C9 C34 C35 C36 179.1(2) . . . . ?
C9 C34 C39 C38 -177.3(2) . . . . ?
C10 Pd1 P1 O1 -11.33(8) . . . . ?
C10 Pd1 P1 O2 107.86(9) . . . . ?
C10 Pd1 P1 N1 -130.03(10) . . . . ?
C10 Pd1 C11 C12 -119.1(2) . . . . ?
C10 Pd1 C51 C50 54.2(2) . . . . ?
C10 Pd1 C51 C52 170.42(13) . . . . ?
C10 Pd1 C52 C51 -17.8(2) . . . . ?
C10 Pd1 C52 C53 -148.51(16) . . . . ?
C10 Pd1 C53 C52 129.8(2) . . . . ?
C10 Pd1 C53 C54 -110.4(3) . . . . ?
C10 C6 C7 O3 -58.4(2) . . . . ?
C10 C6 C7 C8 60.4(3) . . . . ?
C10 C6 C18 C19 19.4(3) . . . . ?
C10 C6 C18 C23 -161.7(2) . . . . ?
C10 C11 C12 C13 2.2(3) . . . . ?
C10 C11 C12 C16 -177.7(2) . . . . ?
C11 Pd1 P1 O1 21.21(8) . . . . ?
C11 Pd1 P1 O2 140.40(10) . . . . ?
C11 Pd1 P1 N1 -97.48(10) . . . . ?
C11 Pd1 C10 C6 -114.5(2) . . . . ?
C11 Pd1 C10 C15 113.9(2) . . . . ?
C11 Pd1 C51 C50 18.2(2) . . . . ?
C11 Pd1 C51 C52 134.46(14) . . . . ?
C11 Pd1 C52 C51 -63.63(17) . . . . ?
C11 Pd1 C52 C53 165.69(13) . . . . ?
C11 Pd1 C53 C52 -49.3(4) . . . . ?
C11 Pd1 C53 C54 70.5(4) . . . . ?
C11 C10 C15 C14 -3.7(3) . . . . ?
C11 C12 C13 C14 -4.0(4) . . . . ?
C12 C13 C14 C15 2.0(4) . . . . ?
C12 C13 C14 C17 -177.2(2) . . . . ?
C13 C14 C15 C10 2.0(3) . . . . ?
C15 C10 C11 Pd1 -97.88(19) . . . . ?
C15 C10 C11 C12 1.6(3) . . . . ?
C16 C12 C13 C14 175.8(2) . . . . ?
C17 C14 C15 C10 -178.8(2) . . . . ?
C18 C6 C7 O3 67.3(2) . . . . ?
C18 C6 C7 C8 -173.88(18) . . . . ?
C18 C6 C10 Pd1 151.57(14) . . . . ?
C18 C6 C10 C11 79.3(2) . . . . ?
C18 C6 C10 C15 -86.4(3) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C18 C19 C20 C24 179.6(2) . . . . ?
C19 C18 C23 C22 -0.4(4) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C20 C21 C22 C25 179.8(2) . . . . ?
C21 C22 C23 C18 0.1(4) . . . . ?
C23 C18 C19 C20 0.4(3) . . . . ?
C24 C20 C21 C22 -179.9(2) . . . . ?
C25 C22 C23 C18 -179.4(2) . . . . ?
C26 C9 C34 C35 131.2(2) . . . . ?
C26 C9 C34 C39 -50.9(3) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C26 C27 C28 C32 179.6(2) . . . . ?
C27 C26 C31 C30 -0.4(3) . . . . ?
C27 C28 C29 C30 1.2(4) . . . . ?
C28 C29 C30 C31 -1.7(3) . . . . ?
C28 C29 C30 C33 177.7(2) . . . . ?
C29 C30 C31 C26 1.2(3) . . . . ?
C31 C26 C27 C28 0.0(3) . . . . ?
C32 C28 C29 C30 -178.7(2) . . . . ?
C33 C30 C31 C26 -178.2(2) . . . . ?
C34 C9 C26 C27 -49.7(3) . . . . ?
C34 C9 C26 C31 136.4(2) . . . . ?
C34 C35 C36 C37 -1.5(4) . . . . ?
C34 C35 C36 C40 177.2(2) . . . . ?
C35 C34 C39 C38 0.7(3) . . . . ?
C35 C36 C37 C38 0.1(4) . . . . ?
C36 C37 C38 C39 1.6(4) . . . . ?
C36 C37 C38 C41 -177.6(2) . . . . ?
C37 C38 C39 C34 -2.0(4) . . . . ?
C39 C34 C35 C36 1.1(3) . . . . ?
C40 C36 C37 C38 -178.6(3) . . . . ?
C41 C38 C39 C34 177.2(2) . . . . ?
C42 O3 C7 C6 162.79(18) . . . . ?
C42 O3 C7 C8 34.4(2) . . . . ?
C42 O4 C8 C7 20.0(2) . . . . ?
C42 O4 C8 C9 142.79(18) . . . . ?
C45 C46 C47 C48 0.2(4) . . . . ?
C45 C50 C51 Pd1 -95.5(2) . . . . ?
C45 C50 C51 C52 178.0(2) . . . . ?
C46 C45 C50 C49 -3.1(3) . . . . ?
C46 C45 C50 C51 178.4(2) . . . . ?
C46 C47 C48 C49 -2.3(4) . . . . ?
C47 C48 C49 C50 1.7(4) . . . . ?
C48 C49 C50 C45 1.0(3) . . . . ?
C48 C49 C50 C51 179.5(2) . . . . ?
C49 C50 C51 Pd1 86.1(3) . . . . ?
C49 C50 C51 C52 -0.4(3) . . . . ?
C50 C45 C46 C47 2.5(4) . . . . ?
C50 C51 C52 Pd1 122.1(2) . . . . ?
C50 C51 C52 C53 176.8(2) . . . . ?
C51 Pd1 P1 O1 -161.96(19) . . . . ?
C51 Pd1 P1 O2 -42.8(2) . . . . ?
C51 Pd1 P1 N1 79.3(2) . . . . ?
C51 Pd1 C10 C6 157.74(13) . . . . ?
C51 Pd1 C10 C11 -87.75(15) . . . . ?
C51 Pd1 C10 C15 26.16(18) . . . . ?
C51 Pd1 C11 C10 107.13(14) . . . . ?
C51 Pd1 C11 C12 -12.01(18) . . . . ?
C51 Pd1 C52 C53 -130.7(2) . . . . ?
C51 Pd1 C53 C52 28.67(13) . . . . ?
C51 Pd1 C53 C54 148.5(2) . . . . ?
C51 C52 C53 Pd1 -59.43(19) . . . . ?
C51 C52 C53 C54 -175.1(2) . . . . ?
C52 Pd1 P1 O1 167.66(10) . . . . ?
C52 Pd1 P1 O2 -73.15(11) . . . . ?
C52 Pd1 P1 N1 48.97(12) . . . . ?
C52 Pd1 C10 C6 169.11(15) . . . . ?
C52 Pd1 C10 C11 -76.4(2) . . . . ?
C52 Pd1 C10 C15 37.5(3) . . . . ?
C52 Pd1 C11 C10 140.64(14) . . . . ?
C52 Pd1 C11 C12 21.5(2) . . . . ?
C52 Pd1 C51 C50 -116.2(3) . . . . ?
C52 Pd1 C53 C54 119.8(2) . . . . ?
C52 C53 C54 C55 6.1(3) . . . . ?
C52 C53 C54 C59 -175.1(2) . . . . ?
C53 Pd1 P1 O1 -172.32(9) . . . . ?
C53 Pd1 P1 O2 -53.14(10) . . . . ?
C53 Pd1 P1 N1 68.98(10) . . . . ?
C53 Pd1 C10 C6 65.9(3) . . . . ?
C53 Pd1 C10 C11 -179.6(2) . . . . ?
C53 Pd1 C10 C15 -65.7(3) . . . . ?
C53 Pd1 C11 C10 179.5(3) . . . . ?
C53 Pd1 C11 C12 60.3(4) . . . . ?
C53 Pd1 C51 C50 -147.1(2) . . . . ?
C53 Pd1 C51 C52 -30.83(14) . . . . ?
C53 Pd1 C52 C51 130.7(2) . . . . ?
C53 C54 C55 C56 177.1(2) . . . . ?
C53 C54 C59 C58 -175.9(2) . . . . ?
C54 C55 C56 C57 -0.6(4) . . . . ?
C55 C54 C59 C58 2.9(3) . . . . ?
C55 C56 C57 C58 1.5(4) . . . . ?
C56 C57 C58 C59 -0.3(4) . . . . ?
C57 C58 C59 C54 -1.9(4) . . . . ?
C59 C54 C55 C56 -1.6(3) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 969569'
