data_cu_24jun19a_0m_a
_audit_creation_date               2024-08-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety          
 'C192 H126 Fe2 N20 O14 P5 Pt4, 2(F6 P), 2(C3 H8 N O), 7(H2 O), C3 H6 N O'
_chemical_formula_sum              'C201 H162 F12 Fe2 N23 O24 P7 Pt4'
_chemical_formula_weight           4620.38
_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'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe' 'Fe' -1.1336 3.1974
 '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'
 'Pt' 'Pt' -4.5932 6.9264
 '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        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     21.0539(6)
_cell_length_b                     34.6467(9)
_cell_length_c                     42.8754(11)
_cell_angle_alpha                  90
_cell_angle_beta                   92.986(2)
_cell_angle_gamma                  90
_cell_volume                       31232.9(14)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9369
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        68.08
_cell_measurement_theta_min        2.46
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      4.767
_exptl_absorpt_correction_T_max    0.7531
_exptl_absorpt_correction_T_min    0.5028
_exptl_absorpt_correction_type     'none'
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1435 before and 0.1015 after correction.
The Ratio of minimum to maximum transmission is 0.6676.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              black
_exptl_crystal_density_diffrn      0.983
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               9192
_exptl_crystal_size_max            0.14
_exptl_crystal_size_mid            0.13
_exptl_crystal_size_min            0.12
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1343
_diffrn_reflns_av_unetI/netI       0.1507
_diffrn_reflns_Laue_measured_fraction_full  0.952
_diffrn_reflns_Laue_measured_fraction_max  0.946
_diffrn_reflns_limit_h_max         20
_diffrn_reflns_limit_h_min         -25
_diffrn_reflns_limit_k_max         41
_diffrn_reflns_limit_k_min         -38
_diffrn_reflns_limit_l_max         51
_diffrn_reflns_limit_l_min         -50
_diffrn_reflns_number              176011
_diffrn_reflns_point_group_measured_fraction_full  0.952
_diffrn_reflns_point_group_measured_fraction_max  0.946
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.437
_diffrn_reflns_theta_min           2.064
_diffrn_ambient_temperature        100.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.952
_diffrn_measured_fraction_theta_max  0.946
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  23276
_reflns_number_total               54335
_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         'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max           1.881
_refine_diff_density_min           -3.064
_refine_diff_density_rms           0.139
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.883
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       2458
_refine_ls_number_reflns           54335
_refine_ls_number_restraints       2582
_refine_ls_R_factor_all            0.1681
_refine_ls_R_factor_gt             0.0936
_refine_ls_restrained_S_all        0.878
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1498P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2343
_refine_ls_wR_factor_ref           0.2715
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N503-C501
 1.45 with sigma of 0.02
 N503-C502
 1.45 with sigma of 0.02
 C501-C502
 2.52 with sigma of 0.04
 N503-C503
 1.44 with sigma of 0.02
 C503-O509
 1.53 with sigma of 0.02
 N503-O509
 2.24 with sigma of 0.04
 N502-C507
 1.45 with sigma of 0.02
 N502-C508
 1.45 with sigma of 0.02
 C508-C507
 2.52 with sigma of 0.04
 N502-C509
 1.44 with sigma of 0.02
 C509-O508
 1.53 with sigma of 0.02
 N502-O508
 2.24 with sigma of 0.04
 O514-H51L = H51L-H51K
 0.85 with sigma of 0.02
 H51L-O514 = O514-H51K
 0.85 with sigma of 0.02
 O514-H51K
 1.388 with sigma of 0.04
 H51L-H51K
 1.388 with sigma of 0.04
 P502-F507 \\sim P502-F509 \\sim P502-F512 \\sim P502-F508 \\sim P502-F510
\\sim P502-F511
 with sigma of 0.02
 P503-F505 \\sim P503-F504 \\sim P503-F503 \\sim P503-F501 \\sim P503-F502
\\sim P503-F506
 with sigma of 0.02
 P502-F512 \\sim P502-F511 \\sim P502-F510 \\sim P502-F509 \\sim P502-F507
\\sim P502-F508
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C129 \\sim C130 \\sim C137 \\sim C128 \\sim C132 \\sim C139 \\sim C234 \\sim
C143 \\sim C122 \\sim C142 \\sim C207 \\sim C321 \\sim C338 \\sim C131 \\sim
C336 \\sim C305 \\sim C136 \\sim C121 \\sim C126 \\sim C144 \\sim C319 \\sim
C224 \\sim C127 \\sim C337 \\sim C222 \\sim C317 \\sim C124 \\sim C320 \\sim
C230 \\sim C120 \\sim C316 \\sim C221 \\sim C415 \\sim C220 \\sim C235 \\sim
C202 \\sim C138 \\sim C141 \\sim C333 \\sim C302 \\sim C140 \\sim C433 \\sim
C435 \\sim C205 \\sim C315 \\sim C318 \\sim C307 \\sim C233 \\sim C125 \\sim
C416 \\sim C201 \\sim C209 \\sim C225 \\sim C134 \\sim C249 \\sim C123 \\sim
C229 \\sim C228 \\sim C334 \\sim C254 \\sim C101 \\sim C414 \\sim C223 \\sim
C135 \\sim C436 \\sim C236 \\sim C304 \\sim C114 \\sim C310 \\sim C149 \\sim
C208 \\sim C312 \\sim C428 \\sim C204 \\sim C147 \\sim C326 \\sim C203 \\sim
C427 \\sim C148 \\sim C154 \\sim C437 \\sim C109 \\sim C214 \\sim C434 \\sim
C438 \\sim C241 \\sim C226 \\sim C238 \\sim C314 \\sim C413 \\sim C421 \\sim
C303 \\sim C322 \\sim C145 \\sim C406 \\sim C97 \\sim C301 \\sim C402 \\sim
C335 \\sim C107 \\sim C227 \\sim C232 \\sim C410 \\sim C242 \\sim C306 \\sim
C411 \\sim C327 \\sim C219 \\sim C442 \\sim C146 \\sim C231 \\sim C441 \\sim
C311 \\sim C206 \\sim C237 \\sim C432 \\sim C431 \\sim C150 \\sim C309 \\sim
C418 \\sim C251 \\sim C213 \\sim C240 \\sim C308 \\sim C417 \\sim C218 \\sim
C429 \\sim C430 \\sim C426 \\sim C106 \\sim C404 \\sim C328 \\sim C401 \\sim
C243 \\sim C133 \\sim C407 \\sim C409 \\sim C108 \\sim C250 \\sim C408 \\sim
C115 \\sim C152 \\sim C419 \\sim C340 \\sim C210 \\sim C342 \\sim C339 \\sim
C313 \\sim C323 \\sim C215 \\sim C245 \\sim C422 \\sim C332 \\sim C253 \\sim
C405 \\sim C239 \\sim C403 \\sim C153 \\sim C102 \\sim C325 \\sim C330 \\sim
C117 \\sim C244 \\sim C324 \\sim C212 \\sim C420 \\sim C252 \\sim C119 \\sim
C248 \\sim C217 \\sim C151 \\sim C116 \\sim C341 \\sim C329 \\sim C425 \\sim
C246 \\sim C424 \\sim C103 \\sim C211 \\sim C247 \\sim C440 \\sim C216 \\sim
C423 \\sim C112 \\sim C118 \\sim C105 \\sim C439 \\sim C104 \\sim C111 \\sim
C501 \\sim C502 \\sim C113 \\sim C110 \\sim C331 \\sim C509 \\sim C508 \\sim
C507 \\sim C506 \\sim C505 \\sim C504 \\sim C503 \\sim N103 \\sim N301 \\sim
N203 \\sim N302 \\sim N306 \\sim N405 \\sim N305 \\sim N104 \\sim N303 \\sim
N102 \\sim N204 \\sim N101 \\sim N201 \\sim N304 \\sim N406 \\sim N402 \\sim
N403 \\sim N202 \\sim N401 \\sim N503 \\sim N404 \\sim N502 \\sim N501 \\sim
O104 \\sim O101 \\sim O502 \\sim O102 \\sim O201 \\sim O203 \\sim O204 \\sim
O501 \\sim O202 \\sim O504 \\sim O503 \\sim O506 \\sim O103 \\sim O505 \\sim
O509 \\sim O508 \\sim O515 \\sim O507 \\sim O512 \\sim O511 \\sim O513 \\sim
O516 \\sim O514 \\sim O510 \\sim P102 \\sim P201 \\sim P101 \\sim P202 \\sim
P501 \\sim P503 \\sim P502 \\sim F503 \\sim F501 \\sim F504 \\sim F506 \\sim
F505 \\sim F502 \\sim F507 \\sim F509 \\sim F508 \\sim F512 \\sim F510 \\sim
F511: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O515) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Uiso: H51K(0.789) H51L(0.789) H51M(0.7605) H51N(0.7605)
6.a Riding coordinates:
 O505(H505), O515(H51A,H51B), O512(H51C,H51D), O511(H51E,H51F), O513(H51G,
 H51H), O516(H51I,H51J), O514(H51K,H51L), O510(H51M,H51N)
6.b Secondary CH2 refined with riding coordinates:
 C509(H50I,H50J), C503(H50G,H50H)
6.c Me refined with riding coordinates:
 C501(H50A,H50B,H50C), C502(H50D,H50E,H50F), C508(H50K,H50L,H50M), C507(H50N,
 H50O,H50P), C505(H50Q,H50R,H50S), C504(H50T,H50U,H50V)
6.d Aromatic/amide H refined with riding coordinates:
 C128(H128), C139(H139), C122(H122), C142(H142), C131(H131), C336(H336),
 C136(H136), C144(H144), C319(H319), C127(H127), C337(H337), C222(H222),
 C235(H235), C141(H141), C140(H140), C435(H435), C205(H205), C318(H318),
 C201(H201), C209(H209), C123(H123), C228(H228), C334(H334), C254(H254),
 C101(H101), C414(H414), C223(H223), C135(H135), C436(H436), C236(H236),
 C304(H304), C428(H428), C204(H204), C147(H147), C326(H326), C203(H203),
 C148(H148), C154(H154), C437(H437), C434(H434), C241(H241), C314(H314),
 C413(H413), C303(H303), C322(H322), C145(H145), C335(H335), C227(H227),
 C242(H242), C219(H219), C442(H442), C146(H146), C231(H231), C441(H441),
 C206(H206), C432(H432), C431(H431), C150(H150), C309(H309), C418(H418),
 C251(H251), C213(H213), C240(H240), C308(H308), C218(H218), C429(H429),
 C430(H430), C426(H426), C106(H106), C404(H404), C328(H328), C409(H409),
 C108(H108), C250(H250), C408(H408), C115(H115), C152(H152), C419(H419),
 C340(H340), C210(H210), C342(H342), C339(H339), C313(H313), C323(H323),
 C215(H215), C245(H245), C422(H422), C332(H332), C253(H253), C239(H239),
 C403(H403), C153(H153), C325(H325), C330(H330), C117(H117), C244(H244),
 C324(H324), C212(H212), C252(H252), C119(H119), C248(H248), C217(H217),
 C151(H151), C116(H116), C341(H341), C329(H329), C425(H425), C246(H246),
 C424(H424), C103(H103), C211(H211), C247(H247), C440(H440), C216(H216),
 C423(H423), C112(H112), C118(H118), C105(H105), C439(H439), C104(H104),
 C111(H111), C113(H113), C110(H110), C331(H331)
6.e Tetrahedral OH refined with riding coordinates:
 O506(H506)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       iterative
_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
 Pt3 Pt 0.70569(2) 0.93224(2) 0.91771(2) 0.06019(14) Uani 1 1 d . U . . .
 Pt1 Pt 0.81381(3) 0.41601(2) 0.75471(2) 0.07140(17) Uani 1 1 d . U . . .
 Pt4 Pt 0.21306(3) 0.69863(2) 0.89297(2) 0.07585(17) Uani 1 1 d . U . . .
 Pt2 Pt 0.79369(3) 0.70502(2) 0.55670(2) 0.08165(19) Uani 1 1 d . U . . .
 Fe31 Fe 0.72214(12) 0.67828(5) 0.82123(5) 0.0890(7) Uani 1 1 d . U . . .
 Fe41 Fe 0.49640(12) 0.69305(6) 0.72118(5) 0.0920(7) Uani 1 1 d . U . . .
 P102 P 0.80161(15) 0.95382(8) 0.90831(7) 0.0634(7) Uani 1 1 d . U . . .
 P201 P 0.7752(2) 0.37854(8) 0.79087(8) 0.0817(10) Uani 1 1 d . U . . .
 P101 P 0.15895(18) 0.64604(11) 0.88048(8) 0.0879(10) Uani 1 1 d . U . . .
 P202 P 0.7790(2) 0.76691(10) 0.54667(8) 0.0944(11) Uani 1 1 d . U . . .
 P501 P 0.5941(3) 0.67359(15) 0.77855(11) 0.1214(15) Uani 1 1 d . U . . .
 O104 O 0.6164(4) 0.91506(19) 0.92742(17) 0.073(2) Uani 1 1 d . U . . .
 O101 O 0.2597(4) 0.7476(2) 0.9069(2) 0.085(2) Uani 1 1 d . U . . .
 O502 O 0.5687(5) 0.6935(2) 0.7487(2) 0.095(2) Uani 1 1 d . U . . .
 O102 O 0.3152(4) 0.9196(2) 1.00379(19) 0.079(2) Uani 1 1 d . U . . .
 O201 O 0.8505(4) 0.4481(2) 0.71947(16) 0.076(2) Uani 1 1 d . U . . .
 O203 O 0.8226(5) 0.5399(3) 0.63375(19) 0.090(3) Uani 1 1 d . U . . .
 O204 O 0.8200(4) 0.6492(2) 0.5663(2) 0.081(2) Uani 1 1 d . U . . .
 N103 N 0.6169(4) 0.9754(2) 0.9524(2) 0.063(2) Uani 1 1 d . U . . .
 N301 N 0.7752(5) 0.7293(2) 0.8168(2) 0.072(2) Uani 1 1 d . U . . .
 N203 N 0.9033(6) 0.6659(3) 0.5356(2) 0.085(3) Uani 1 1 d . U . . .
 O501 O 0.6572(5) 0.6883(3) 0.7900(2) 0.107(3) Uani 1 1 d . U . . .
 N302 N 0.6799(6) 0.7018(3) 0.8589(2) 0.094(3) Uani 1 1 d . U . . .
 P503 P 0.4928(5) 1.0116(2) 0.6568(3) 0.267(5) Uani 1 1 d D U . . .
 N306 N 0.7159(5) 0.8802(3) 0.8967(2) 0.077(3) Uani 1 1 d . U . . .
 N405 N 0.7217(6) 0.6999(3) 0.5870(2) 0.075(2) Uani 1 1 d . U . . .
 N305 N 0.7901(5) 0.4665(3) 0.7756(2) 0.071(2) Uani 1 1 d . U . . .
 N104 N 0.6783(5) 0.9782(2) 0.9396(2) 0.067(2) Uani 1 1 d . U . . .
 N303 N 0.6926(6) 0.6253(3) 0.8359(3) 0.098(3) Uani 1 1 d . U . . .
 N102 N 0.1853(5) 0.7453(3) 0.9453(2) 0.073(3) Uani 1 1 d . U . . .
 N204 N 0.8661(6) 0.6991(3) 0.5300(2) 0.080(3) Uani 1 1 d . U . . .
 N101 N 0.1664(5) 0.7097(3) 0.9303(3) 0.077(3) Uani 1 1 d . U . . .
 O202 O 1.0470(5) 0.4932(3) 0.5918(3) 0.110(3) Uani 1 1 d . U . . .
 N201 N 0.8466(5) 0.3735(3) 0.7290(2) 0.080(3) Uani 1 1 d . U . . .
 N304 N 0.7881(6) 0.6510(3) 0.7949(3) 0.088(3) Uani 1 1 d . U . . .
 C129 C 0.5282(5) 0.9332(3) 0.9553(3) 0.062(3) Uani 1 1 d . U . . .
 N406 N 0.2680(5) 0.6948(3) 0.8557(2) 0.081(3) Uani 1 1 d . U . . .
 C130 C 0.5917(6) 0.9417(3) 0.9446(3) 0.063(3) Uani 1 1 d . U . . .
 N402 N 0.4432(6) 0.7350(3) 0.7425(3) 0.091(3) Uani 1 1 d . U . . .
 C137 C 0.7627(6) 1.0262(3) 0.9323(3) 0.069(3) Uani 1 1 d . U . . .
 O504 O 0.6061(8) 0.6302(3) 0.7699(3) 0.159(5) Uani 1 1 d . U . . .
 C128 C 0.4961(6) 0.9540(3) 0.9763(3) 0.076(3) Uani 1 1 d . U . . .
 H128 H 0.515019 0.977206 0.984160 0.091 Uiso 1 1 calc R . . . .
 C132 C 0.3439(6) 0.8445(4) 0.9475(3) 0.078(3) Uani 1 1 d . U . . .
 C139 C 0.8589(6) 1.0238(3) 0.9028(3) 0.071(3) Uani 1 1 d . U . . .
 H139 H 0.887099 1.009719 0.890535 0.085 Uiso 1 1 calc R . . . .
 N403 N 0.5294(6) 0.7355(3) 0.6919(2) 0.086(3) Uani 1 1 d . U . . .
 C234 C 0.9073(6) 0.4956(4) 0.6375(3) 0.078(3) Uani 1 1 d . U . . .
 C143 C 0.8210(6) 0.9441(3) 0.8679(3) 0.075(3) Uani 1 1 d . U . . .
 N202 N 0.8790(6) 0.3862(3) 0.7020(2) 0.086(3) Uani 1 1 d . U . . .
 C122 C 0.2309(6) 0.8176(3) 0.9703(3) 0.072(3) Uani 1 1 d . U . . .
 H122 H 0.191617 0.808764 0.977545 0.086 Uiso 1 1 calc R . . . .
 C142 C 0.7757(6) 1.0656(3) 0.9377(3) 0.074(3) Uani 1 1 d . U . . .
 H142 H 0.747175 1.079917 0.949665 0.088 Uiso 1 1 calc R . . . .
 C207 C 0.7861(7) 0.3278(3) 0.7819(3) 0.082(3) Uani 1 1 d . U . . .
 C321 C 0.8856(7) 0.7231(3) 0.7500(3) 0.079(3) Uani 1 1 d . U . . .
 C338 C 0.7205(7) 0.8075(3) 0.8696(3) 0.084(4) Uani 1 1 d . U . . .
 C131 C 0.3146(6) 0.8106(4) 0.9348(3) 0.077(3) Uani 1 1 d . U . . .
 H131 H 0.332681 0.797644 0.917861 0.092 Uiso 1 1 calc R . . . .
 C336 C 0.7345(6) 0.4831(3) 0.7705(3) 0.071(3) Uani 1 1 d . U . . .
 H336 H 0.701158 0.468765 0.760120 0.085 Uiso 1 1 calc R . . . .
 C305 C 0.7601(7) 0.7634(3) 0.8308(3) 0.079(3) Uani 1 1 d . U . . .
 C136 C 0.7043(6) 1.0121(3) 0.9448(2) 0.066(3) Uani 1 1 d . U . . .
 H136 H 0.682775 1.029167 0.958029 0.079 Uiso 1 1 calc R . . . .
 C121 C 0.2612(6) 0.7966(3) 0.9468(3) 0.069(3) Uani 1 1 d . U . . .
 C126 C 0.4072(6) 0.9116(3) 0.9736(3) 0.066(3) Uani 1 1 d . U . . .
 C144 C 0.7931(6) 0.9679(4) 0.8453(3) 0.080(3) Uani 1 1 d . U . . .
 H144 H 0.770499 0.990356 0.850807 0.096 Uiso 1 1 calc R . . . .
 C319 C 0.8595(7) 0.6402(3) 0.7588(3) 0.079(3) Uani 1 1 d . U . . .
 H319 H 0.891744 0.644942 0.744523 0.095 Uiso 1 1 calc R . . . .
 C224 C 0.9626(7) 0.4824(4) 0.6257(3) 0.085(3) Uani 1 1 d . U . . .
 C127 C 0.4374(6) 0.9436(3) 0.9871(3) 0.073(3) Uani 1 1 d . U . . .
 H127 H 0.418508 0.957868 1.003093 0.088 Uiso 1 1 calc R . . . .
 C337 C 0.7223(6) 0.5209(3) 0.7795(2) 0.068(3) Uani 1 1 d . U . . .
 H337 H 0.680565 0.531218 0.776430 0.082 Uiso 1 1 calc R . . . .
 C222 C 0.9608(7) 0.4273(4) 0.6600(3) 0.078(3) Uani 1 1 d . U . . .
 H222 H 0.976806 0.402799 0.666559 0.094 Uiso 1 1 calc R . . . .
 C317 C 0.7923(7) 0.6122(3) 0.7894(3) 0.077(3) Uani 1 1 d . U . . .
 C124 C 0.3158(6) 0.8642(3) 0.9716(3) 0.069(3) Uani 1 1 d . U . . .
 C320 C 0.8267(7) 0.6696(3) 0.7746(3) 0.082(3) Uani 1 1 d . U . . .
 O503 O 0.5438(6) 0.6714(4) 0.8037(2) 0.143(4) Uani 1 1 d . U . . .
 C230 C 0.8720(7) 0.6441(4) 0.5557(3) 0.085(3) Uani 1 1 d . U . . .
 C120 C 0.2306(6) 0.7604(4) 0.9326(3) 0.079(3) Uani 1 1 d . U . . .
 C316 C 0.7576(6) 0.5832(3) 0.8029(3) 0.073(3) Uani 1 1 d . U . . .
 C221 C 0.9064(7) 0.4420(4) 0.6738(3) 0.078(3) Uani 1 1 d . U . . .
 C415 C 0.5643(8) 0.7307(4) 0.6681(3) 0.094(4) Uani 1 1 d . U . . .
 C220 C 0.8776(7) 0.4237(3) 0.7004(3) 0.077(3) Uani 1 1 d . U . . .
 C235 C 0.8804(7) 0.4761(4) 0.6619(3) 0.085(3) Uani 1 1 d . U . . .
 H235 H 0.843378 0.486354 0.670649 0.102 Uiso 1 1 calc R . . . .
 O506 O 0.4102(7) 0.6884(5) 0.6873(3) 0.181(6) Uani 1 1 d . U . . .
 H506 H 0.382314 0.704169 0.692439 0.272 Uiso 1 1 calc R . . . .
 C202 C 0.8215(7) 0.3141(3) 0.7573(3) 0.086(4) Uani 1 1 d . U . . .
 C138 C 0.8070(6) 1.0053(3) 0.9140(3) 0.072(3) Uani 1 1 d . U . . .
 C141 C 0.8270(6) 1.0845(4) 0.9265(3) 0.083(3) Uani 1 1 d . U . . .
 H141 H 0.833408 1.111295 0.930286 0.100 Uiso 1 1 calc R . . . .
 C333 C 0.7702(7) 0.5436(3) 0.7930(3) 0.079(3) Uani 1 1 d . U . . .
 C302 C 0.8142(6) 0.7364(3) 0.7938(3) 0.069(3) Uani 1 1 d . U . . .
 C140 C 0.8711(6) 1.0625(3) 0.9090(3) 0.073(3) Uani 1 1 d . U . . .
 H140 H 0.908237 1.074386 0.901667 0.088 Uiso 1 1 calc R . . . .
 C433 C 0.6327(8) 0.6957(4) 0.6327(3) 0.085(3) Uani 1 1 d . U . . .
 C435 C 0.7410(8) 0.6929(4) 0.6171(3) 0.087(4) Uani 1 1 d . U . . .
 H435 H 0.784790 0.689745 0.623018 0.105 Uiso 1 1 calc R . . . .
 C205 C 0.7722(8) 0.2613(4) 0.7983(4) 0.101(4) Uani 1 1 d . U . . .
 H205 H 0.757385 0.242764 0.812492 0.122 Uiso 1 1 calc R . . . .
 C315 C 0.7096(7) 0.5896(3) 0.8247(3) 0.082(3) Uani 1 1 d . U . . .
 C318 C 0.8391(7) 0.6048(3) 0.7665(3) 0.084(4) Uani 1 1 d . U . . .
 H318 H 0.852319 0.580586 0.758686 0.101 Uiso 1 1 calc R . . . .
 C307 C 0.6827(7) 0.7391(3) 0.8678(3) 0.085(4) Uani 1 1 d . U . . .
 C233 C 0.8744(7) 0.5302(4) 0.6238(3) 0.079(3) Uani 1 1 d . U . . .
 C125 C 0.3432(6) 0.8997(3) 0.9844(3) 0.071(3) Uani 1 1 d . U . . .
 C416 C 0.5888(7) 0.6948(4) 0.6570(3) 0.086(3) Uani 1 1 d . U . . .
 C201 C 0.8472(8) 0.3362(3) 0.7331(3) 0.091(4) Uani 1 1 d . U . . .
 H201 H 0.867675 0.321798 0.717661 0.110 Uiso 1 1 calc R . . . .
 C209 C 0.8793(9) 0.3987(4) 0.8297(3) 0.101(4) Uani 1 1 d . U . . .
 H209 H 0.900702 0.403758 0.811116 0.122 Uiso 1 1 calc R . . . .
 C225 C 0.9969(7) 0.5036(4) 0.6007(3) 0.086(3) Uani 1 1 d . U . . .
 C134 C 0.4365(6) 0.8907(3) 0.9502(3) 0.074(3) Uani 1 1 d . U . . .
 C249 C 0.6990(9) 0.7821(4) 0.5457(4) 0.103(3) Uani 1 1 d . U . . .
 C123 C 0.2582(6) 0.8505(4) 0.9824(2) 0.071(3) Uani 1 1 d . U . . .
 H123 H 0.237948 0.864277 0.998326 0.086 Uiso 1 1 calc R . . . .
 C229 C 0.9048(7) 0.6081(3) 0.5661(3) 0.080(3) Uani 1 1 d . U . . .
 C228 C 0.9641(7) 0.5956(4) 0.5558(3) 0.092(4) Uani 1 1 d . U . . .
 H228 H 0.984235 0.611090 0.540938 0.111 Uiso 1 1 calc R . . . .
 C334 C 0.8284(7) 0.5248(3) 0.7988(3) 0.081(3) Uani 1 1 d . U . . .
 H334 H 0.862575 0.538152 0.809410 0.097 Uiso 1 1 calc R . . . .
 N401 N 0.4502(7) 0.6504(4) 0.7438(3) 0.114(4) Uani 1 1 d . U . . .
 C254 C 0.6548(9) 0.7714(4) 0.5222(4) 0.102(4) Uani 1 1 d . U . . .
 H254 H 0.670539 0.760329 0.503877 0.123 Uiso 1 1 calc R . . . .
 C101 C 0.1233(8) 0.6912(4) 0.9437(3) 0.102(5) Uani 1 1 d . U . . .
 H101 H 0.108179 0.704101 0.961465 0.123 Uiso 1 1 calc R . . . .
 C414 C 0.5892(8) 0.7666(4) 0.6570(3) 0.100(4) Uani 1 1 d . U . . .
 H414 H 0.618473 0.770085 0.641059 0.120 Uiso 1 1 calc R . . . .
 O103 O 0.4214(7) 0.8455(5) 0.9103(4) 0.237(10) Uani 1 1 d . U . . .
 C223 C 0.9915(8) 0.4472(4) 0.6374(3) 0.096(4) Uani 1 1 d . U . . .
 H223 H 1.030340 0.438069 0.629816 0.116 Uiso 1 1 calc R . . . .
 C135 C 0.4941(6) 0.9012(3) 0.9412(3) 0.080(4) Uani 1 1 d . U . . .
 H135 H 0.512879 0.887021 0.925021 0.096 Uiso 1 1 calc R . . . .
 C436 C 0.6637(8) 0.7038(4) 0.5794(3) 0.093(4) Uani 1 1 d . U . . .
 H436 H 0.651619 0.708913 0.558101 0.112 Uiso 1 1 calc R . . . .
 C236 C 0.8881(8) 0.7212(4) 0.5079(3) 0.099(4) Uani 1 1 d . U . . .
 H236 H 0.925051 0.712661 0.498090 0.118 Uiso 1 1 calc R . . . .
 C304 C 0.7952(7) 0.7939(3) 0.8154(3) 0.090(4) Uani 1 1 d . U . . .
 H304 H 0.795870 0.820332 0.821187 0.108 Uiso 1 1 calc R . . . .
 C114 C 0.2132(9) 0.6062(5) 0.8715(5) 0.119(4) Uani 1 1 d . U . . .
 C310 C 0.6346(9) 0.6858(4) 0.8743(3) 0.106(4) Uani 1 1 d . U . . .
 C149 C 0.8643(7) 0.9336(4) 0.9343(3) 0.079(3) Uani 1 1 d . U . . .
 C208 C 0.8133(9) 0.3862(3) 0.8289(3) 0.092(3) Uani 1 1 d . U . . .
 C312 C 0.6413(7) 0.6179(4) 0.8535(3) 0.087(3) Uani 1 1 d . U . . .
 C428 C 0.4563(8) 0.8560(4) 0.6893(4) 0.110(5) Uani 1 1 d . U . . .
 H428 H 0.441089 0.841788 0.671490 0.132 Uiso 1 1 calc R . . . .
 C204 C 0.8044(8) 0.2487(4) 0.7728(4) 0.107(4) Uani 1 1 d . U . . .
 H204 H 0.810622 0.221894 0.769586 0.128 Uiso 1 1 calc R . . . .
 C147 C 0.8572(7) 0.9024(4) 0.8296(3) 0.089(4) Uani 1 1 d . U . . .
 H147 H 0.878636 0.879463 0.823974 0.107 Uiso 1 1 calc R . . . .
 C326 C 0.9368(8) 0.7445(4) 0.7583(4) 0.104(4) Uani 1 1 d . U . . .
 H326 H 0.946486 0.749322 0.779824 0.125 Uiso 1 1 calc R . . . .
 C203 C 0.8270(8) 0.2744(3) 0.7526(3) 0.102(4) Uani 1 1 d . U . . .
 H203 H 0.847090 0.265273 0.734671 0.123 Uiso 1 1 calc R . . . .
 C427 C 0.4828(8) 0.8368(5) 0.7170(4) 0.103(4) Uani 1 1 d . U . . .
 C148 C 0.8530(7) 0.9118(4) 0.8601(3) 0.092(4) Uani 1 1 d . U . . .
 H148 H 0.872424 0.895927 0.875904 0.110 Uiso 1 1 calc R . . . .
 C154 C 0.8486(8) 0.9140(4) 0.9611(3) 0.095(4) Uani 1 1 d . U . . .
 H154 H 0.804854 0.911117 0.965028 0.115 Uiso 1 1 calc R . . . .
 C437 C 0.6161(8) 0.7011(4) 0.6007(3) 0.090(4) Uani 1 1 d . U . . .
 H437 H 0.572591 0.702775 0.593735 0.108 Uiso 1 1 calc R . . . .
 O505 O 0.8097(8) 0.6638(5) 0.8600(3) 0.187(6) Uani 1 1 d . U . . .
 H505 H 0.808267 0.664462 0.880238 0.281 Uiso 1 1 d R . . . .
 C109 C 0.1014(8) 0.6541(5) 0.8496(4) 0.113(4) Uani 1 1 d . U . . .
 C214 C 0.6944(8) 0.3848(4) 0.7925(3) 0.096(3) Uani 1 1 d . U . . .
 C434 C 0.6953(8) 0.6904(4) 0.6390(3) 0.087(4) Uani 1 1 d . U . . .
 H434 H 0.709095 0.684634 0.659901 0.105 Uiso 1 1 calc R . . . .
 C438 C 0.3426(9) 0.6916(5) 0.8048(3) 0.106(4) Uani 1 1 d . U . . .
 C241 C 0.8625(10) 0.8042(5) 0.4539(4) 0.118(5) Uani 1 1 d . U . . .
 H241 H 0.877885 0.812446 0.434534 0.142 Uiso 1 1 calc R . . . .
 C226 C 0.9625(7) 0.5393(3) 0.5887(3) 0.078(3) Uani 1 1 d . U . . .
 C238 C 0.8072(9) 0.7799(4) 0.5102(4) 0.106(4) Uani 1 1 d . U . . .
 N503 N 0.7483(11) 0.6028(5) 0.6979(4) 0.177(7) Uani 1 1 d D U . . .
 C314 C 0.6701(8) 0.5603(4) 0.8376(3) 0.098(4) Uani 1 1 d . U . . .
 H314 H 0.673661 0.533334 0.833946 0.117 Uiso 1 1 calc R . . . .
 C413 C 0.5617(6) 0.7943(4) 0.6743(3) 0.085(3) Uani 1 1 d . U . . .
 H413 H 0.568364 0.821356 0.673093 0.102 Uiso 1 1 calc R . . . .
 C421 C 0.5168(9) 0.5497(4) 0.7260(4) 0.114(5) Uani 1 1 d . U . . .
 N404 N 0.5324(7) 0.6516(3) 0.6929(3) 0.114(4) Uani 1 1 d . U . . .
 C303 C 0.8263(7) 0.7783(3) 0.7917(3) 0.081(4) Uani 1 1 d . U . . .
 H303 H 0.850650 0.791473 0.777004 0.098 Uiso 1 1 calc R . . . .
 C322 C 0.8722(8) 0.7142(4) 0.7185(3) 0.101(4) Uani 1 1 d . U . . .
 H322 H 0.836423 0.698649 0.712471 0.121 Uiso 1 1 calc R . . . .
 C145 C 0.7990(8) 0.9580(4) 0.8142(3) 0.102(4) Uani 1 1 d . U . . .
 H145 H 0.780612 0.974118 0.798277 0.122 Uiso 1 1 calc R . . . .
 C406 C 0.3864(8) 0.6921(5) 0.7775(3) 0.100(4) Uani 1 1 d . U . . .
 C97 C 0.5202(7) 0.7742(4) 0.6948(3) 0.086(3) Uani 1 1 d . U . . .
 C301 C 0.8387(7) 0.7079(3) 0.7733(3) 0.077(3) Uani 1 1 d . U . . .
 C402 C 0.4634(9) 0.6090(5) 0.7419(4) 0.115(5) Uani 1 1 d . U . . .
 C335 C 0.8371(6) 0.4860(3) 0.7891(3) 0.068(3) Uani 1 1 d . U . . .
 H335 H 0.877521 0.474145 0.792404 0.082 Uiso 1 1 calc R . . . .
 C107 C 0.1113(9) 0.6307(5) 0.9121(4) 0.117(5) Uani 1 1 d . U . . .
 C227 C 0.9957(8) 0.5610(4) 0.5663(3) 0.107(5) Uani 1 1 d . U . . .
 H227 H 1.035424 0.553140 0.558902 0.128 Uiso 1 1 calc R . . . .
 C232 C 0.9065(7) 0.5524(4) 0.6004(3) 0.086(3) Uani 1 1 d . U . . .
 C410 C 0.4508(7) 0.7734(4) 0.7397(3) 0.088(3) Uani 1 1 d . U . . .
 C242 C 0.8855(8) 0.7717(5) 0.4688(3) 0.105(4) Uani 1 1 d . U . . .
 H242 H 0.919426 0.758037 0.460034 0.126 Uiso 1 1 calc R . . . .
 C306 C 0.7200(7) 0.7676(3) 0.8563(3) 0.091(4) Uani 1 1 d . U . . .
 C411 C 0.4859(7) 0.7928(4) 0.7177(3) 0.092(4) Uani 1 1 d . U . . .
 C327 C 0.5509(9) 0.6350(4) 0.8885(4) 0.105(4) Uani 1 1 d . U . . .
 C219 C 0.6692(9) 0.4135(5) 0.8124(4) 0.119(5) Uani 1 1 d . U . . .
 H219 H 0.697114 0.429473 0.824782 0.143 Uiso 1 1 calc R . . . .
 C442 C 0.3624(8) 0.6770(6) 0.8324(3) 0.126(6) Uani 1 1 d . U . . .
 H442 H 0.403203 0.665442 0.835141 0.152 Uiso 1 1 calc R . . . .
 C146 C 0.8297(8) 0.9266(4) 0.8063(4) 0.098(4) Uani 1 1 d . U . . .
 H146 H 0.833283 0.920303 0.784929 0.117 Uiso 1 1 calc R . . . .
 C231 C 0.8782(7) 0.5866(4) 0.5888(3) 0.088(3) Uani 1 1 d . U . . .
 H231 H 0.839379 0.594939 0.596920 0.105 Uiso 1 1 calc R . . . .
 C441 C 0.3227(8) 0.6791(6) 0.8570(3) 0.114(5) Uani 1 1 d . U . . .
 H441 H 0.337363 0.667956 0.876345 0.136 Uiso 1 1 calc R . . . .
 C311 C 0.6115(8) 0.6465(4) 0.8723(3) 0.093(4) Uani 1 1 d . U . . .
 C206 C 0.7604(7) 0.3016(4) 0.8039(4) 0.095(4) Uani 1 1 d . U . . .
 H206 H 0.737203 0.310219 0.820976 0.114 Uiso 1 1 calc R . . . .
 C237 C 0.8603(8) 0.7574(5) 0.4973(3) 0.103(4) Uani 1 1 d . U . . .
 C432 C 0.5021(8) 0.8583(5) 0.7409(4) 0.109(4) Uani 1 1 d . U . . .
 H432 H 0.519692 0.845577 0.758977 0.130 Uiso 1 1 calc R . . . .
 C431 C 0.4988(9) 0.8966(5) 0.7416(4) 0.119(5) Uani 1 1 d . U . . .
 H431 H 0.512577 0.909970 0.760063 0.143 Uiso 1 1 calc R . . . .
 C150 C 0.9297(7) 0.9366(4) 0.9289(4) 0.095(4) Uani 1 1 d . U . . .
 H150 H 0.942413 0.948872 0.910441 0.114 Uiso 1 1 calc R . . . .
 C309 C 0.6032(9) 0.7148(4) 0.8959(4) 0.115(5) Uani 1 1 d . U . . .
 H309 H 0.569455 0.710461 0.909419 0.138 Uiso 1 1 calc R . . . .
 O509 O 0.7378(8) 0.6627(4) 0.7099(3) 0.174(6) Uani 1 1 d D U . . .
 C418 C 0.5962(10) 0.6215(4) 0.6578(4) 0.131(6) Uani 1 1 d . U . . .
 H418 H 0.623915 0.618400 0.641235 0.157 Uiso 1 1 calc R . . . .
 C251 C 0.6048(11) 0.8045(4) 0.5734(4) 0.117(5) Uani 1 1 d . U . . .
 H251 H 0.587604 0.814363 0.591864 0.141 Uiso 1 1 calc R . . . .
 C213 C 0.7810(10) 0.3797(4) 0.8568(3) 0.123(5) Uani 1 1 d . U . . .
 H213 H 0.737730 0.371929 0.856458 0.147 Uiso 1 1 calc R . . . .
 C240 C 0.8174(10) 0.8236(4) 0.4680(4) 0.115(5) Uani 1 1 d . U . . .
 H240 H 0.804662 0.847637 0.458947 0.138 Uiso 1 1 calc R . . . .
 C308 C 0.6343(9) 0.7468(4) 0.8912(4) 0.118(5) Uani 1 1 d . U . . .
 H308 H 0.627236 0.770866 0.901052 0.141 Uiso 1 1 calc R . . . .
 C417 C 0.5709(9) 0.6581(4) 0.6689(3) 0.114(5) Uani 1 1 d . U . . .
 C218 C 0.6001(11) 0.4181(6) 0.8135(5) 0.135(6) Uani 1 1 d . U . . .
 H218 H 0.583670 0.436867 0.827165 0.162 Uiso 1 1 calc R . . . .
 C429 C 0.4541(9) 0.8954(5) 0.6898(4) 0.125(5) Uani 1 1 d . U . . .
 H429 H 0.437329 0.909049 0.672031 0.149 Uiso 1 1 calc R . . . .
 C430 C 0.4768(9) 0.9164(5) 0.7170(4) 0.118(5) Uani 1 1 d . U . . .
 H430 H 0.476005 0.943770 0.717370 0.141 Uiso 1 1 calc R . . . .
 C426 C 0.5447(9) 0.5371(5) 0.7548(4) 0.125(5) Uani 1 1 d . U . . .
 H426 H 0.554113 0.555475 0.770792 0.150 Uiso 1 1 calc R . . . .
 C106 C 0.0855(10) 0.5920(5) 0.9089(4) 0.138(6) Uani 1 1 d . U . . .
 H106 H 0.095930 0.576034 0.891902 0.165 Uiso 1 1 calc R . . . .
 C404 C 0.3918(9) 0.6176(5) 0.7800(4) 0.123(5) Uani 1 1 d . U . . .
 H404 H 0.363369 0.613665 0.796151 0.147 Uiso 1 1 calc R . . . .
 C328 C 0.5013(10) 0.6237(5) 0.8677(5) 0.136(6) Uani 1 1 d . U . . .
 H328 H 0.504004 0.623855 0.845661 0.163 Uiso 1 1 calc R . . . .
 C401 C 0.5040(9) 0.5920(4) 0.7218(4) 0.111(4) Uani 1 1 d . U . . .
 C243 C 0.8209(10) 0.7956(4) 0.5754(4) 0.122(5) Uani 1 1 d . U . . .
 C133 C 0.4022(8) 0.8589(5) 0.9341(4) 0.113(5) Uani 1 1 d . U . . .
 C407 C 0.4060(9) 0.7293(5) 0.7661(3) 0.108(4) Uani 1 1 d . U . . .
 C409 C 0.4101(7) 0.7932(5) 0.7618(4) 0.101(4) Uani 1 1 d . U . . .
 H409 H 0.403967 0.820201 0.764084 0.121 Uiso 1 1 calc R . . . .
 C108 C 0.0874(10) 0.6908(6) 0.8400(4) 0.142(6) Uani 1 1 d . U . . .
 H108 H 0.109916 0.712235 0.848782 0.171 Uiso 1 1 calc R . . . .
 C250 C 0.6703(10) 0.8000(4) 0.5717(4) 0.116(5) Uani 1 1 d . U . . .
 H250 H 0.697219 0.809227 0.588546 0.140 Uiso 1 1 calc R . . . .
 C408 C 0.3842(8) 0.7654(5) 0.7777(4) 0.108(5) Uani 1 1 d . U . . .
 H408 H 0.355996 0.768670 0.794109 0.130 Uiso 1 1 calc R . . . .
 C115 C 0.2198(10) 0.5993(5) 0.8389(5) 0.153(6) Uani 1 1 d . U . . .
 H115 H 0.197774 0.612133 0.822009 0.183 Uiso 1 1 calc R . . . .
 C152 C 0.9542(9) 0.9043(5) 0.9755(5) 0.127(6) Uani 1 1 d . U . . .
 H152 H 0.985540 0.894968 0.990376 0.152 Uiso 1 1 calc R . . . .
 C419 C 0.5731(11) 0.5926(5) 0.6756(4) 0.151(7) Uani 1 1 d . U . . .
 H419 H 0.580059 0.565707 0.673261 0.182 Uiso 1 1 calc R . . . .
 C340 C 0.6795(9) 0.8713(4) 0.8728(4) 0.118(5) Uani 1 1 d . U . . .
 H340 H 0.650562 0.890096 0.864356 0.141 Uiso 1 1 calc R . . . .
 C210 C 0.9093(11) 0.4027(5) 0.8592(4) 0.131(6) Uani 1 1 d . U . . .
 H210 H 0.952474 0.410758 0.860337 0.157 Uiso 1 1 calc R . . . .
 C342 C 0.7605(8) 0.8169(4) 0.8946(4) 0.127(6) Uani 1 1 d . U . . .
 H342 H 0.790692 0.798859 0.903155 0.153 Uiso 1 1 calc R . . . .
 C339 C 0.6810(10) 0.8348(4) 0.8589(4) 0.125(6) Uani 1 1 d . U . . .
 H339 H 0.652946 0.829521 0.841378 0.150 Uiso 1 1 calc R . . . .
 C313 C 0.6263(8) 0.5774(4) 0.8561(3) 0.100(4) Uani 1 1 d . U . . .
 H313 H 0.594322 0.565521 0.867589 0.120 Uiso 1 1 calc R . . . .
 C323 C 0.9110(9) 0.7281(5) 0.6966(4) 0.113(5) Uani 1 1 d . U . . .
 H323 H 0.900781 0.723405 0.675041 0.135 Uiso 1 1 calc R . . . .
 C215 C 0.6499(8) 0.3619(5) 0.7774(4) 0.111(4) Uani 1 1 d . U . . .
 H215 H 0.664350 0.340898 0.765371 0.134 Uiso 1 1 calc R . . . .
 C245 C 0.8767(10) 0.8057(5) 0.6265(4) 0.130(6) Uani 1 1 d . U . . .
 H245 H 0.894686 0.794293 0.645097 0.156 Uiso 1 1 calc R . . . .
 C422 C 0.5062(11) 0.5242(5) 0.7040(5) 0.144(6) Uani 1 1 d . U . . .
 H422 H 0.489643 0.532566 0.684088 0.173 Uiso 1 1 calc R . . . .
 C332 C 0.5506(11) 0.6339(5) 0.9190(4) 0.135(6) Uani 1 1 d . U . . .
 H332 H 0.586428 0.641480 0.931900 0.162 Uiso 1 1 calc R . . . .
 C253 C 0.5902(10) 0.7754(5) 0.5232(4) 0.120(5) Uani 1 1 d . U . . .
 H253 H 0.563069 0.765144 0.506841 0.144 Uiso 1 1 calc R . . . .
 C405 C 0.4078(8) 0.6548(5) 0.7666(3) 0.103(4) Uani 1 1 d . U . . .
 C239 C 0.7869(10) 0.8123(5) 0.4947(4) 0.124(5) Uani 1 1 d . U . . .
 H239 H 0.752485 0.826966 0.501955 0.148 Uiso 1 1 calc R . . . .
 C403 C 0.4243(9) 0.5894(5) 0.7654(4) 0.129(6) Uani 1 1 d . U . . .
 H403 H 0.422487 0.562442 0.769457 0.155 Uiso 1 1 calc R . . . .
 O508 O 0.6074(10) 0.5970(7) 0.5012(6) 0.274(12) Uani 1 1 d D U . . .
 C153 C 0.8939(8) 0.8983(5) 0.9828(4) 0.118(5) Uani 1 1 d . U . . .
 H153 H 0.882803 0.884665 1.000972 0.142 Uiso 1 1 calc R . . . .
 C102 C 0.0932(10) 0.6550(5) 0.9374(4) 0.136(6) Uani 1 1 d . U . . .
 F503 F 0.5582(9) 0.9905(5) 0.6557(5) 0.311(9) Uani 1 1 d D U . . .
 C325 C 0.9760(9) 0.7600(5) 0.7365(4) 0.121(5) Uani 1 1 d . U . . .
 H325 H 1.008777 0.777559 0.742814 0.145 Uiso 1 1 calc R . . . .
 C330 C 0.4373(11) 0.6127(5) 0.9141(5) 0.136(6) Uani 1 1 d . U . . .
 H330 H 0.397402 0.608712 0.922983 0.163 Uiso 1 1 calc R . . . .
 C117 C 0.3051(16) 0.5482(10) 0.8572(10) 0.224(11) Uani 1 1 d . U . . .
 H117 H 0.338090 0.530580 0.852882 0.269 Uiso 1 1 calc R . . . .
 C244 C 0.8474(10) 0.7825(5) 0.6038(4) 0.123(5) Uani 1 1 d . U . . .
 H244 H 0.845325 0.755602 0.607913 0.147 Uiso 1 1 calc R . . . .
 C324 C 0.9668(10) 0.7495(6) 0.7058(5) 0.139(6) Uani 1 1 d . U . . .
 H324 H 0.996786 0.756363 0.690921 0.167 Uiso 1 1 calc R . . . .
 C212 C 0.8184(11) 0.3856(5) 0.8854(4) 0.127(5) Uani 1 1 d . U . . .
 H212 H 0.798571 0.382106 0.904653 0.152 Uiso 1 1 calc R . . . .
 C420 C 0.5366(10) 0.6107(4) 0.6981(4) 0.126(5) Uani 1 1 d . U . . .
 C252 C 0.5645(10) 0.7943(5) 0.5477(4) 0.126(5) Uani 1 1 d . U . . .
 H252 H 0.520415 0.800284 0.547283 0.151 Uiso 1 1 calc R . . . .
 C119 C 0.2400(10) 0.5878(6) 0.8948(6) 0.158(7) Uani 1 1 d . U . . .
 H119 H 0.228880 0.593362 0.915496 0.189 Uiso 1 1 calc R . . . .
 C248 C 0.8191(10) 0.8379(5) 0.5706(4) 0.132(6) Uani 1 1 d . U . . .
 H248 H 0.797466 0.849626 0.553084 0.158 Uiso 1 1 calc R . . . .
 C217 C 0.5603(12) 0.3970(8) 0.7962(6) 0.157(7) Uani 1 1 d . U . . .
 H217 H 0.515926 0.401954 0.795925 0.188 Uiso 1 1 calc R . . . .
 N502 N 0.6307(12) 0.5349(7) 0.4935(6) 0.224(10) Uani 1 1 d D U . . .
 C151 C 0.9769(8) 0.9215(5) 0.9506(4) 0.112(5) Uani 1 1 d . U . . .
 H151 H 1.021150 0.923543 0.947516 0.134 Uiso 1 1 calc R . . . .
 C116 C 0.2710(13) 0.5659(6) 0.8365(7) 0.175(8) Uani 1 1 d . U . . .
 H116 H 0.277289 0.557689 0.815726 0.210 Uiso 1 1 calc R . . . .
 C341 C 0.7556(8) 0.8534(4) 0.9071(4) 0.123(6) Uani 1 1 d . U . . .
 H341 H 0.783075 0.859614 0.924635 0.148 Uiso 1 1 calc R . . . .
 C329 C 0.4451(10) 0.6114(6) 0.8834(5) 0.138(6) Uani 1 1 d . U . . .
 H329 H 0.410567 0.601635 0.870570 0.165 Uiso 1 1 calc R . . . .
 C425 C 0.5586(9) 0.4993(6) 0.7601(4) 0.126(5) Uani 1 1 d . U . . .
 H425 H 0.577998 0.491669 0.779650 0.152 Uiso 1 1 calc R . . . .
 C246 C 0.8799(11) 0.8438(5) 0.6228(4) 0.138(6) Uani 1 1 d . U . . .
 H246 H 0.899922 0.859690 0.638495 0.166 Uiso 1 1 calc R . . . .
 C424 C 0.5441(12) 0.4712(6) 0.7367(5) 0.155(7) Uani 1 1 d . U . . .
 H424 H 0.551833 0.444545 0.740395 0.186 Uiso 1 1 calc R . . . .
 C103 C 0.0543(11) 0.6402(7) 0.9584(4) 0.163(8) Uani 1 1 d . U . . .
 H103 H 0.040709 0.655794 0.974974 0.196 Uiso 1 1 calc R . . . .
 C211 C 0.8818(13) 0.3962(6) 0.8863(4) 0.156(7) Uani 1 1 d . U . . .
 H211 H 0.905413 0.398776 0.905631 0.187 Uiso 1 1 calc R . . . .
 C247 C 0.8528(10) 0.8601(5) 0.5949(4) 0.137(6) Uani 1 1 d . U . . .
 H247 H 0.857081 0.887089 0.591853 0.164 Uiso 1 1 calc R . . . .
 C440 C 0.2443(9) 0.7057(5) 0.8275(4) 0.118(5) Uani 1 1 d . U . . .
 H440 H 0.201901 0.714843 0.824647 0.141 Uiso 1 1 calc R . . . .
 C216 C 0.5834(10) 0.3676(6) 0.7784(5) 0.142(6) Uani 1 1 d . U . . .
 H216 H 0.554807 0.351140 0.766873 0.170 Uiso 1 1 calc R . . . .
 C423 C 0.5188(11) 0.4841(5) 0.7087(5) 0.144(6) Uani 1 1 d . U . . .
 H423 H 0.509367 0.466297 0.692276 0.173 Uiso 1 1 calc R . . . .
 C112 C 0.0694(12) 0.6215(6) 0.8352(5) 0.169(8) Uani 1 1 d . U . . .
 H112 H 0.078875 0.596094 0.842487 0.203 Uiso 1 1 calc R . . . .
 C118 C 0.2869(11) 0.5586(7) 0.8892(8) 0.190(8) Uani 1 1 d . U . . .
 H118 H 0.306840 0.545586 0.906555 0.228 Uiso 1 1 calc R . . . .
 F501 F 0.4507(13) 0.9728(5) 0.6505(6) 0.358(11) Uani 1 1 d D U . . .
 F504 F 0.5332(9) 1.0514(4) 0.6586(7) 0.339(11) Uani 1 1 d D U . . .
 C105 C 0.0452(13) 0.5789(7) 0.9314(4) 0.181(8) Uani 1 1 d . U . . .
 H105 H 0.025747 0.554171 0.929651 0.217 Uiso 1 1 calc R . . . .
 C439 C 0.2859(9) 0.7030(6) 0.8013(4) 0.120(5) Uani 1 1 d . U . . .
 H439 H 0.269644 0.710136 0.780994 0.144 Uiso 1 1 calc R . . . .
 F506 F 0.4212(9) 1.0292(6) 0.6527(7) 0.339(10) Uani 1 1 d D U . . .
 C104 C 0.0345(12) 0.6026(7) 0.9558(5) 0.188(9) Uani 1 1 d . U . . .
 H104 H 0.011448 0.592336 0.972404 0.226 Uiso 1 1 calc R . . . .
 C111 C 0.0233(13) 0.6273(8) 0.8102(6) 0.195(9) Uani 1 1 d . U . . .
 H111 H 0.004051 0.605901 0.799576 0.234 Uiso 1 1 calc R . . . .
 C501 C 0.7962(12) 0.6163(8) 0.6754(5) 0.228(12) Uani 1 1 d D U . . .
 H50A H 0.802419 0.644207 0.677647 0.342 Uiso 1 1 calc R . . . .
 H50B H 0.836697 0.602997 0.679824 0.342 Uiso 1 1 calc R . . . .
 H50C H 0.780522 0.610495 0.653941 0.342 Uiso 1 1 calc R . . . .
 C502 C 0.7278(15) 0.5636(6) 0.7008(5) 0.228(13) Uani 1 1 d D U . . .
 H50D H 0.752847 0.546907 0.687708 0.342 Uiso 1 1 calc R . . . .
 H50E H 0.733757 0.555452 0.722686 0.342 Uiso 1 1 calc R . . . .
 H50F H 0.682666 0.561588 0.694161 0.342 Uiso 1 1 calc R . . . .
 F505 F 0.5145(14) 1.0125(8) 0.6935(5) 0.350(11) Uani 1 1 d D U . . .
 F502 F 0.4886(13) 1.0145(8) 0.6182(4) 0.368(11) Uani 1 1 d D U . . .
 C113 C 0.0395(12) 0.6959(8) 0.8171(6) 0.187(8) Uani 1 1 d . U . . .
 H113 H 0.027673 0.721579 0.811635 0.225 Uiso 1 1 calc R . . . .
 O515 O 0.5962(13) 0.8277(8) 0.9782(6) 0.337(13) Uani 1 1 d . U . . .
 H51A H 0.623522 0.840763 0.967869 0.505 Uiso 1 1 d R . . . .
 H51B H 0.604662 0.830613 0.998129 0.505 Uiso 1 1 d R . . . .
 C110 C 0.0068(14) 0.6653(8) 0.8012(6) 0.202(9) Uani 1 1 d . U . . .
 H110 H -0.025087 0.670171 0.785202 0.242 Uiso 1 1 calc R . . . .
 C331 C 0.4922(12) 0.6202(6) 0.9318(6) 0.150(6) Uani 1 1 d . U . . .
 H331 H 0.491971 0.616268 0.953732 0.180 Uiso 1 1 calc R . . . .
 C509 C 0.6493(14) 0.5716(8) 0.4828(7) 0.235(12) Uani 1 1 d D U . . .
 H50I H 0.640341 0.574472 0.460065 0.283 Uiso 1 1 calc R . . . .
 H50J H 0.694921 0.576624 0.487966 0.283 Uiso 1 1 calc R . . . .
 C508 C 0.5756(12) 0.5227(10) 0.5077(7) 0.268(15) Uani 1 1 d D U . . .
 H50K H 0.578613 0.494928 0.512109 0.402 Uiso 1 1 calc R . . . .
 H50L H 0.571434 0.536769 0.527339 0.402 Uiso 1 1 calc R . . . .
 H50M H 0.538273 0.527673 0.493708 0.402 Uiso 1 1 calc R . . . .
 C507 C 0.674(2) 0.5042(11) 0.4833(10) 0.35(2) Uani 1 1 d D U . . .
 H50N H 0.710725 0.516078 0.473745 0.525 Uiso 1 1 calc R . . . .
 H50O H 0.689010 0.488782 0.501355 0.525 Uiso 1 1 calc R . . . .
 H50P H 0.651451 0.487590 0.467944 0.525 Uiso 1 1 calc R . . . .
 P502 P 1.0605(8) 0.9968(4) 0.8870(3) 0.310(6) Uani 1 1 d D U . . .
 F507 F 0.9886(9) 0.9874(7) 0.8678(5) 0.308(9) Uani 1 1 d D U . . .
 F509 F 1.1032(11) 0.9874(9) 0.8548(5) 0.366(11) Uani 1 1 d D U . . .
 F508 F 1.0888(14) 0.9528(7) 0.9011(6) 0.386(12) Uani 1 1 d D U . . .
 F512 F 1.0299(14) 1.0122(9) 0.9213(4) 0.379(12) Uani 1 1 d D U . . .
 F510 F 1.0454(15) 1.0435(6) 0.8737(6) 0.387(11) Uani 1 1 d D U . . .
 F511 F 1.1347(12) 1.0132(9) 0.9009(6) 0.390(12) Uani 1 1 d D U . . .
 O507 O 0.9329(9) 0.2887(7) 0.6914(5) 0.241(9) Uani 1 1 d . U . . .
 C506 C 0.9660(15) 0.2620(9) 0.6756(10) 0.224(11) Uani 1 1 d . U . . .
 N501 N 1.0037(13) 0.2760(11) 0.6504(7) 0.245(10) Uani 1 1 d . U . . .
 C505 C 1.0463(14) 0.2511(11) 0.6334(9) 0.289(16) Uani 1 1 d . U . . .
 H50Q H 1.066889 0.266381 0.617519 0.434 Uiso 1 1 calc R . . . .
 H50R H 1.078869 0.240224 0.648023 0.434 Uiso 1 1 calc R . . . .
 H50S H 1.021753 0.230181 0.623263 0.434 Uiso 1 1 calc R . . . .
 C504 C 1.014(2) 0.3258(12) 0.6494(9) 0.34(2) Uani 1 1 d . U . . .
 H50T H 1.039688 0.332632 0.631859 0.509 Uiso 1 1 calc R . . . .
 H50U H 0.972300 0.338379 0.646856 0.509 Uiso 1 1 calc R . . . .
 H50V H 1.035540 0.334405 0.668995 0.509 Uiso 1 1 calc R . . . .
 C503 C 0.7095(12) 0.6253(6) 0.7177(5) 0.197(9) Uani 1 1 d D U . . .
 H50G H 0.716460 0.618566 0.740078 0.237 Uiso 1 1 calc R . . . .
 H50H H 0.663620 0.623705 0.711426 0.237 Uiso 1 1 calc R . . . .
 O512 O 0.9040(10) 0.6928(5) 0.6204(3) 0.211(8) Uani 1 1 d . U . . .
 H51C H 0.882469 0.699310 0.603323 0.316 Uiso 1 1 d R . . . .
 H51D H 0.913569 0.685460 0.639443 0.316 Uiso 1 1 d R . . . .
 O511 O 0.5991(10) 0.6664(7) 0.5157(4) 0.253(11) Uani 1 1 d . U . . .
 H51E H 0.604460 0.684269 0.502812 0.380 Uiso 1 1 d R . . . .
 H51F H 0.609460 0.648180 0.528952 0.380 Uiso 1 1 d R . . . .
 O513 O 0.9906(12) 0.6641(8) 0.6222(6) 0.370(19) Uani 1 1 d . U . . .
 H51G H 1.010908 0.656750 0.606057 0.554 Uiso 1 1 d R . . . .
 H51H H 1.012088 0.657500 0.639207 0.554 Uiso 1 1 d R . . . .
 O516 O 0.515(2) 0.7917(9) 0.9572(7) 0.45(3) Uani 1 1 d . U . . .
 H51I H 0.495121 0.804426 0.971310 0.675 Uiso 1 1 d R . . . .
 H51J H 0.505021 0.788666 0.937410 0.675 Uiso 1 1 d R . . . .
 O514 O 0.7777(18) 0.4865(6) 0.8772(8) 0.46(3) Uani 1 1 d D U . . .
 H51K H 0.764290 0.478779 0.856141 0.789 Uiso 1 1 d DR . . . .
 H51L H 0.815890 0.478949 0.878001 0.789 Uiso 1 1 d DR . . . .
 O510 O 0.8118(16) 0.4481(13) 0.4670(8) 0.51(3) Uani 1 1 d . U . . .
 H51M H 0.814036 0.452403 0.446580 0.760 Uiso 1 1 d R . . . .
 H51N H 0.844506 0.431273 0.472381 0.760 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
 Pt3 P102 2.210(3) . ?
 Pt3 O104 2.036(8) . ?
 Pt3 N306 2.031(9) . ?
 Pt3 N104 1.953(8) . ?
 Pt1 P201 2.209(3) . ?
 Pt1 O201 2.057(7) . ?
 Pt1 N305 2.039(9) . ?
 Pt1 N201 1.985(10) . ?
 Pt4 P101 2.200(3) . ?
 Pt4 O101 2.033(8) . ?
 Pt4 N101 1.959(10) . ?
 Pt4 N406 2.025(10) . ?
 Pt2 P202 2.205(4) . ?
 Pt2 O204 2.047(8) . ?
 Pt2 N405 2.055(11) . ?
 Pt2 N204 1.964(11) . ?
 Fe31 N301 2.105(9) . ?
 Fe31 O501 1.895(12) . ?
 Fe31 N302 2.052(11) . ?
 Fe31 N303 2.047(10) . ?
 Fe31 N304 2.062(11) . ?
 Fe31 O505 2.469(15) . ?
 Fe41 O502 1.877(11) . ?
 Fe41 N402 2.075(11) . ?
 Fe41 N403 2.078(11) . ?
 Fe41 O506 2.270(15) . ?
 Fe41 N401 2.041(12) . ?
 Fe41 N404 2.052(11) . ?
 P102 C143 1.834(12) . ?
 P102 C138 1.805(11) . ?
 P102 C149 1.823(14) . ?
 P201 C207 1.818(12) . ?
 P201 C208 1.800(14) . ?
 P201 C214 1.720(17) . ?
 P101 C114 1.845(19) . ?
 P101 C109 1.771(17) . ?
 P101 C107 1.807(15) . ?
 P202 C249 1.764(19) . ?
 P202 C238 1.760(15) . ?
 P202 C243 1.781(17) . ?
 P501 O502 1.526(10) . ?
 P501 O501 1.481(11) . ?
 P501 O504 1.572(12) . ?
 P501 O503 1.553(12) . ?
 O104 C130 1.306(11) . ?
 O101 C120 1.366(14) . ?
 O102 C125 1.253(13) . ?
 O201 C220 1.326(13) . ?
 O203 C233 1.237(15) . ?
 O204 C230 1.219(15) . ?
 N103 N104 1.434(12) . ?
 N103 C130 1.319(12) . ?
 N301 C305 1.372(14) . ?
 N301 C302 1.340(14) . ?
 N203 N204 1.406(15) . ?
 N203 C230 1.343(16) . ?
 N302 C307 1.347(14) . ?
 N302 C310 1.312(18) . ?
 P503 F503 1.563(14) . ?
 P503 F501 1.626(14) . ?
 P503 F504 1.618(13) . ?
 P503 F506 1.626(14) . ?
 P503 F505 1.615(14) . ?
 P503 F502 1.655(14) . ?
 N306 C340 1.284(17) . ?
 N306 C341 1.313(18) . ?
 N405 C435 1.354(15) . ?
 N405 C436 1.256(17) . ?
 N305 C336 1.314(15) . ?
 N305 C335 1.308(15) . ?
 N104 C136 1.309(13) . ?
 N303 C315 1.381(14) . ?
 N303 C312 1.375(17) . ?
 N102 N101 1.438(13) . ?
 N102 C120 1.237(15) . ?
 N204 C236 1.323(15) . ?
 N101 C101 1.273(15) . ?
 O202 C225 1.196(15) . ?
 N201 N202 1.443(14) . ?
 N201 C201 1.304(14) . ?
 N304 C317 1.368(14) . ?
 N304 C320 1.384(16) . ?
 C129 C130 1.463(15) . ?
 C129 C128 1.363(15) . ?
 C129 C135 1.439(15) . ?
 N406 C441 1.272(18) . ?
 N406 C440 1.338(18) . ?
 N402 C410 1.345(17) . ?
 N402 C407 1.326(17) . ?
 C137 C142 1.410(15) . ?
 C137 C136 1.453(15) . ?
 C137 C138 1.442(16) . ?
 C128 C127 1.389(16) . ?
 C132 C131 1.423(16) . ?
 C132 C124 1.394(16) . ?
 C132 C133 1.468(18) . ?
 C139 C138 1.374(15) . ?
 C139 C140 1.387(15) . ?
 N403 C415 1.296(16) . ?
 N403 C97 1.359(16) . ?
 C234 C224 1.372(18) . ?
 C234 C235 1.393(17) . ?
 C234 C233 1.488(19) . ?
 C143 C144 1.379(17) . ?
 C143 C148 1.357(16) . ?
 N202 C220 1.300(15) . ?
 C122 C121 1.420(15) . ?
 C122 C123 1.368(15) . ?
 C142 C141 1.370(16) . ?
 C207 C202 1.406(18) . ?
 C207 C206 1.434(18) . ?
 C321 C326 1.341(19) . ?
 C321 C322 1.401(17) . ?
 C321 C301 1.532(18) . ?
 C338 C306 1.493(15) . ?
 C338 C342 1.37(2) . ?
 C338 C339 1.327(19) . ?
 C131 C121 1.349(16) . ?
 C336 C337 1.395(15) . ?
 C305 C304 1.464(17) . ?
 C305 C306 1.423(18) . ?
 C121 C120 1.523(16) . ?
 C126 C127 1.390(15) . ?
 C126 C125 1.505(16) . ?
 C126 C134 1.404(15) . ?
 C144 C145 1.387(17) . ?
 C319 C320 1.423(16) . ?
 C319 C318 1.346(17) . ?
 C224 C225 1.514(19) . ?
 C224 C223 1.440(18) . ?
 C337 C333 1.381(17) . ?
 C222 C221 1.411(17) . ?
 C222 C223 1.378(18) . ?
 C317 C316 1.388(16) . ?
 C317 C318 1.452(17) . ?
 C124 C125 1.455(15) . ?
 C124 C123 1.404(16) . ?
 C320 C301 1.352(16) . ?
 C230 C229 1.483(18) . ?
 C316 C333 1.465(15) . ?
 C316 C315 1.426(17) . ?
 C221 C220 1.464(17) . ?
 C221 C235 1.388(18) . ?
 C415 C416 1.436(18) . ?
 C415 C414 1.442(19) . ?
 C202 C201 1.418(18) . ?
 C202 C203 1.396(15) . ?
 C141 C140 1.444(16) . ?
 C333 C334 1.399(18) . ?
 C302 C303 1.480(15) . ?
 C302 C301 1.432(16) . ?
 C433 C416 1.427(18) . ?
 C433 C437 1.411(18) . ?
 C433 C434 1.343(19) . ?
 C435 C434 1.380(18) . ?
 C205 C204 1.39(2) . ?
 C205 C206 1.439(18) . ?
 C315 C314 1.441(17) . ?
 C307 C306 1.369(18) . ?
 C307 C308 1.491(19) . ?
 C233 C232 1.460(18) . ?
 C416 C417 1.430(18) . ?
 C209 C208 1.45(2) . ?
 C209 C210 1.39(2) . ?
 C225 C226 1.511(18) . ?
 C134 C135 1.342(16) . ?
 C134 C133 1.470(17) . ?
 C249 C254 1.39(2) . ?
 C249 C250 1.44(2) . ?
 C229 C228 1.413(19) . ?
 C229 C231 1.370(17) . ?
 C228 C227 1.43(2) . ?
 C334 C335 1.422(15) . ?
 N401 C402 1.46(2) . ?
 N401 C405 1.367(17) . ?
 C254 C253 1.37(2) . ?
 C101 C102 1.43(2) . ?
 C414 C413 1.361(18) . ?
 O103 C133 1.211(15) . ?
 C436 C437 1.395(19) . ?
 C236 C237 1.45(2) . ?
 C304 C303 1.349(17) . ?
 C114 C115 1.43(2) . ?
 C114 C119 1.29(3) . ?
 C310 C311 1.446(18) . ?
 C310 C309 1.540(19) . ?
 C149 C154 1.388(18) . ?
 C149 C150 1.412(19) . ?
 C208 C213 1.42(2) . ?
 C312 C311 1.442(18) . ?
 C312 C313 1.442(18) . ?
 C428 C427 1.45(2) . ?
 C428 C429 1.37(2) . ?
 C204 C203 1.35(2) . ?
 C147 C148 1.354(17) . ?
 C147 C146 1.40(2) . ?
 C326 C325 1.38(2) . ?
 C427 C411 1.53(2) . ?
 C427 C432 1.31(2) . ?
 C154 C153 1.41(2) . ?
 C109 C108 1.36(2) . ?
 C109 C112 1.44(2) . ?
 C214 C219 1.43(2) . ?
 C214 C215 1.37(2) . ?
 C438 C406 1.53(2) . ?
 C438 C442 1.33(2) . ?
 C438 C439 1.26(2) . ?
 C241 C242 1.37(2) . ?
 C241 C240 1.34(2) . ?
 C226 C227 1.433(17) . ?
 C226 C232 1.379(18) . ?
 C238 C237 1.49(2) . ?
 C238 C239 1.36(2) . ?
 N503 C501 1.505(17) . ?
 N503 C502 1.434(15) . ?
 N503 C503 1.440(17) . ?
 C314 C313 1.381(18) . ?
 C413 C97 1.453(17) . ?
 C421 C426 1.41(2) . ?
 C421 C401 1.50(2) . ?
 C421 C422 1.31(2) . ?
 N404 C417 1.360(17) . ?
 N404 C420 1.43(2) . ?
 C322 C323 1.37(2) . ?
 C145 C146 1.318(19) . ?
 C406 C407 1.45(2) . ?
 C406 C405 1.45(2) . ?
 C97 C411 1.403(18) . ?
 C402 C401 1.38(2) . ?
 C402 C403 1.50(2) . ?
 C107 C106 1.45(2) . ?
 C107 C102 1.44(2) . ?
 C232 C231 1.404(19) . ?
 C410 C411 1.403(19) . ?
 C410 C409 1.480(19) . ?
 C242 C237 1.447(19) . ?
 C327 C311 1.54(2) . ?
 C327 C328 1.39(2) . ?
 C327 C332 1.31(2) . ?
 C219 C218 1.47(3) . ?
 C442 C441 1.381(18) . ?
 C432 C431 1.33(2) . ?
 C431 C430 1.32(2) . ?
 C150 C151 1.42(2) . ?
 C309 C308 1.310(19) . ?
 O509 C503 1.475(17) . ?
 C418 C417 1.46(2) . ?
 C418 C419 1.36(2) . ?
 C251 C250 1.39(2) . ?
 C251 C252 1.40(3) . ?
 C213 C212 1.44(2) . ?
 C240 C239 1.40(2) . ?
 C218 C217 1.31(3) . ?
 C429 C430 1.43(2) . ?
 C426 C425 1.36(2) . ?
 C106 C105 1.39(2) . ?
 C404 C405 1.46(2) . ?
 C404 C403 1.36(2) . ?
 C328 C329 1.46(2) . ?
 C401 C420 1.42(2) . ?
 C243 C244 1.39(2) . ?
 C243 C248 1.48(2) . ?
 C407 C408 1.43(2) . ?
 C409 C408 1.31(2) . ?
 C108 C113 1.38(3) . ?
 C115 C116 1.59(3) . ?
 C152 C153 1.34(2) . ?
 C152 C151 1.33(2) . ?
 C419 C420 1.41(2) . ?
 C340 C339 1.398(18) . ?
 C210 C211 1.34(2) . ?
 C342 C341 1.379(18) . ?
 C323 C324 1.43(2) . ?
 C215 C216 1.42(2) . ?
 C245 C244 1.38(2) . ?
 C245 C246 1.33(2) . ?
 C422 C423 1.42(2) . ?
 C332 C331 1.45(3) . ?
 C253 C252 1.37(2) . ?
 O508 C509 1.497(18) . ?
 C102 C103 1.35(2) . ?
 C325 C324 1.37(2) . ?
 C330 C329 1.34(2) . ?
 C330 C331 1.37(3) . ?
 C117 C116 1.27(4) . ?
 C117 C118 1.49(4) . ?
 C212 C211 1.38(3) . ?
 C119 C118 1.44(3) . ?
 C248 C247 1.45(2) . ?
 C217 C216 1.38(3) . ?
 N502 C509 1.411(18) . ?
 N502 C508 1.404(17) . ?
 N502 C507 1.485(18) . ?
 C425 C424 1.42(3) . ?
 C246 C247 1.42(2) . ?
 C424 C423 1.36(3) . ?
 C103 C104 1.37(3) . ?
 C440 C439 1.46(2) . ?
 C112 C111 1.42(3) . ?
 C105 C104 1.36(3) . ?
 C111 C110 1.41(3) . ?
 C113 C110 1.42(3) . ?
 P502 F507 1.717(14) . ?
 P502 F509 1.718(15) . ?
 P502 F508 1.735(15) . ?
 P502 F512 1.722(15) . ?
 P502 F510 1.741(15) . ?
 P502 F511 1.738(15) . ?
 O507 C506 1.36(3) . ?
 C506 N501 1.46(4) . ?
 N501 C505 1.47(3) . ?
 N501 C504 1.74(5) . ?

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
 O104 Pt3 P102 177.02(19) . . ?
 N306 Pt3 P102 95.7(3) . . ?
 N306 Pt3 O104 87.2(4) . . ?
 N104 Pt3 P102 96.2(3) . . ?
 N104 Pt3 O104 80.9(3) . . ?
 N104 Pt3 N306 168.1(4) . . ?
 O201 Pt1 P201 176.6(2) . . ?
 N305 Pt1 P201 95.1(3) . . ?
 N305 Pt1 O201 88.3(3) . . ?
 N201 Pt1 P201 96.0(3) . . ?
 N201 Pt1 O201 80.7(4) . . ?
 N201 Pt1 N305 168.7(4) . . ?
 O101 Pt4 P101 176.4(3) . . ?
 N101 Pt4 P101 94.9(3) . . ?
 N101 Pt4 O101 81.6(4) . . ?
 N101 Pt4 N406 171.4(4) . . ?
 N406 Pt4 P101 93.6(3) . . ?
 N406 Pt4 O101 89.9(4) . . ?
 O204 Pt2 P202 172.3(3) . . ?
 O204 Pt2 N405 89.5(4) . . ?
 N405 Pt2 P202 96.2(3) . . ?
 N204 Pt2 P202 95.3(3) . . ?
 N204 Pt2 O204 79.0(4) . . ?
 N204 Pt2 N405 168.5(4) . . ?
 N301 Fe31 O505 81.4(5) . . ?
 O501 Fe31 N301 98.6(4) . . ?
 O501 Fe31 N302 99.0(5) . . ?
 O501 Fe31 N303 99.3(5) . . ?
 O501 Fe31 N304 100.3(5) . . ?
 O501 Fe31 O505 177.3(5) . . ?
 N302 Fe31 N301 89.5(4) . . ?
 N302 Fe31 N304 160.7(5) . . ?
 N302 Fe31 O505 83.7(5) . . ?
 N303 Fe31 N301 162.2(5) . . ?
 N303 Fe31 N302 88.0(4) . . ?
 N303 Fe31 N304 88.9(4) . . ?
 N303 Fe31 O505 80.8(6) . . ?
 N304 Fe31 N301 87.7(4) . . ?
 N304 Fe31 O505 77.0(5) . . ?
 O502 Fe41 N402 99.0(4) . . ?
 O502 Fe41 N403 95.1(4) . . ?
 O502 Fe41 O506 176.2(5) . . ?
 O502 Fe41 N401 95.6(5) . . ?
 O502 Fe41 N404 93.7(5) . . ?
 N402 Fe41 N403 88.5(5) . . ?
 N402 Fe41 O506 84.2(5) . . ?
 N403 Fe41 O506 86.9(5) . . ?
 N401 Fe41 N402 91.0(5) . . ?
 N401 Fe41 N403 169.2(5) . . ?
 N401 Fe41 O506 82.4(6) . . ?
 N401 Fe41 N404 88.5(5) . . ?
 N404 Fe41 N402 167.2(6) . . ?
 N404 Fe41 N403 89.6(4) . . ?
 N404 Fe41 O506 83.1(6) . . ?
 C143 P102 Pt3 111.2(4) . . ?
 C138 P102 Pt3 111.2(4) . . ?
 C138 P102 C143 107.1(5) . . ?
 C138 P102 C149 105.0(6) . . ?
 C149 P102 Pt3 113.4(5) . . ?
 C149 P102 C143 108.6(6) . . ?
 C207 P201 Pt1 111.4(5) . . ?
 C208 P201 Pt1 112.7(5) . . ?
 C208 P201 C207 106.3(6) . . ?
 C214 P201 Pt1 110.8(5) . . ?
 C214 P201 C207 105.4(7) . . ?
 C214 P201 C208 109.8(8) . . ?
 C114 P101 Pt4 110.6(6) . . ?
 C109 P101 Pt4 112.1(6) . . ?
 C109 P101 C114 111.6(9) . . ?
 C109 P101 C107 102.9(8) . . ?
 C107 P101 Pt4 111.3(5) . . ?
 C107 P101 C114 108.1(9) . . ?
 C249 P202 Pt2 114.8(5) . . ?
 C249 P202 C243 106.8(9) . . ?
 C238 P202 Pt2 111.8(5) . . ?
 C238 P202 C249 105.5(8) . . ?
 C238 P202 C243 107.1(8) . . ?
 C243 P202 Pt2 110.5(6) . . ?
 O502 P501 O504 106.6(6) . . ?
 O502 P501 O503 112.6(7) . . ?
 O501 P501 O502 113.1(6) . . ?
 O501 P501 O504 104.8(8) . . ?
 O501 P501 O503 114.7(6) . . ?
 O503 P501 O504 104.0(9) . . ?
 C130 O104 Pt3 108.0(6) . . ?
 C120 O101 Pt4 106.1(7) . . ?
 P501 O502 Fe41 139.6(6) . . ?
 C220 O201 Pt1 107.4(7) . . ?
 C230 O204 Pt2 107.5(8) . . ?
 C130 N103 N104 108.8(8) . . ?
 C305 N301 Fe31 123.2(9) . . ?
 C302 N301 Fe31 124.7(7) . . ?
 C302 N301 C305 109.3(9) . . ?
 C230 N203 N204 106.4(11) . . ?
 P501 O501 Fe31 140.6(7) . . ?
 C307 N302 Fe31 126.2(9) . . ?
 C310 N302 Fe31 125.7(9) . . ?
 C310 N302 C307 106.6(11) . . ?
 F503 P503 F501 94.6(13) . . ?
 F503 P503 F504 86.4(11) . . ?
 F503 P503 F506 170.2(15) . . ?
 F503 P503 F505 80.3(13) . . ?
 F503 P503 F502 89.9(13) . . ?
 F501 P503 F502 83.2(14) . . ?
 F504 P503 F501 173.0(17) . . ?
 F504 P503 F506 99.7(11) . . ?
 F504 P503 F502 89.8(15) . . ?
 F506 P503 F501 78.4(12) . . ?
 F506 P503 F502 82.5(13) . . ?
 F505 P503 F501 107.6(15) . . ?
 F505 P503 F504 79.4(15) . . ?
 F505 P503 F506 108.2(17) . . ?
 F505 P503 F502 165.9(17) . . ?
 C340 N306 Pt3 119.6(9) . . ?
 C340 N306 C341 116.3(12) . . ?
 C341 N306 Pt3 123.9(10) . . ?
 C435 N405 Pt2 115.1(10) . . ?
 C436 N405 Pt2 124.4(9) . . ?
 C436 N405 C435 120.5(13) . . ?
 C336 N305 Pt1 122.6(9) . . ?
 C335 N305 Pt1 116.2(8) . . ?
 C335 N305 C336 119.6(11) . . ?
 N103 N104 Pt3 115.0(6) . . ?
 C136 N104 Pt3 133.0(8) . . ?
 C136 N104 N103 112.0(8) . . ?
 C315 N303 Fe31 127.5(9) . . ?
 C312 N303 Fe31 126.5(8) . . ?
 C312 N303 C315 104.4(10) . . ?
 C120 N102 N101 111.6(10) . . ?
 N203 N204 Pt2 115.3(7) . . ?
 C236 N204 Pt2 132.0(11) . . ?
 C236 N204 N203 112.6(12) . . ?
 N102 N101 Pt4 113.2(7) . . ?
 C101 N101 Pt4 132.2(10) . . ?
 C101 N101 N102 114.6(11) . . ?
 N202 N201 Pt1 114.3(7) . . ?
 C201 N201 Pt1 131.4(10) . . ?
 C201 N201 N202 114.1(10) . . ?
 C317 N304 Fe31 126.6(9) . . ?
 C317 N304 C320 107.6(10) . . ?
 C320 N304 Fe31 124.5(8) . . ?
 C128 C129 C130 126.4(10) . . ?
 C128 C129 C135 115.6(10) . . ?
 C135 C129 C130 117.8(9) . . ?
 C441 N406 Pt4 123.2(10) . . ?
 C441 N406 C440 117.0(13) . . ?
 C440 N406 Pt4 119.5(11) . . ?
 O104 C130 N103 127.0(10) . . ?
 O104 C130 C129 115.6(9) . . ?
 N103 C130 C129 117.4(9) . . ?
 C410 N402 Fe41 125.8(10) . . ?
 C407 N402 Fe41 125.8(11) . . ?
 C407 N402 C410 106.9(12) . . ?
 C142 C137 C136 115.2(10) . . ?
 C142 C137 C138 116.7(11) . . ?
 C138 C137 C136 128.1(10) . . ?
 C129 C128 C127 124.3(10) . . ?
 C131 C132 C133 119.1(11) . . ?
 C124 C132 C131 119.6(11) . . ?
 C124 C132 C133 121.3(11) . . ?
 C138 C139 C140 121.8(11) . . ?
 C415 N403 Fe41 127.1(9) . . ?
 C415 N403 C97 106.9(11) . . ?
 C97 N403 Fe41 126.0(9) . . ?
 C224 C234 C235 120.0(13) . . ?
 C224 C234 C233 120.8(12) . . ?
 C235 C234 C233 119.2(13) . . ?
 C144 C143 P102 116.6(9) . . ?
 C148 C143 P102 121.5(11) . . ?
 C148 C143 C144 121.2(12) . . ?
 C220 N202 N201 109.7(10) . . ?
 C123 C122 C121 120.2(11) . . ?
 C141 C142 C137 123.7(12) . . ?
 C202 C207 P201 124.2(9) . . ?
 C202 C207 C206 120.9(12) . . ?
 C206 C207 P201 114.6(11) . . ?
 C326 C321 C322 119.7(13) . . ?
 C326 C321 C301 123.7(12) . . ?
 C322 C321 C301 116.6(13) . . ?
 C342 C338 C306 120.8(13) . . ?
 C339 C338 C306 122.5(14) . . ?
 C339 C338 C342 116.6(12) . . ?
 C121 C131 C132 120.3(10) . . ?
 N305 C336 C337 122.7(13) . . ?
 N301 C305 C304 106.8(11) . . ?
 N301 C305 C306 125.8(11) . . ?
 C306 C305 C304 127.4(10) . . ?
 N104 C136 C137 126.4(10) . . ?
 C122 C121 C120 120.6(11) . . ?
 C131 C121 C122 120.0(11) . . ?
 C131 C121 C120 119.2(10) . . ?
 C127 C126 C125 119.2(10) . . ?
 C127 C126 C134 120.0(11) . . ?
 C134 C126 C125 120.8(10) . . ?
 C143 C144 C145 118.1(12) . . ?
 C318 C319 C320 111.5(12) . . ?
 C234 C224 C225 122.9(13) . . ?
 C234 C224 C223 120.5(13) . . ?
 C223 C224 C225 116.7(13) . . ?
 C128 C127 C126 117.7(11) . . ?
 C333 C337 C336 120.6(12) . . ?
 C223 C222 C221 122.3(12) . . ?
 N304 C317 C316 126.8(12) . . ?
 N304 C317 C318 110.1(11) . . ?
 C316 C317 C318 123.1(10) . . ?
 C132 C124 C125 121.1(11) . . ?
 C132 C124 C123 119.3(10) . . ?
 C123 C124 C125 119.5(10) . . ?
 N304 C320 C319 106.4(11) . . ?
 C301 C320 N304 126.8(11) . . ?
 C301 C320 C319 126.0(13) . . ?
 O204 C230 N203 129.6(13) . . ?
 O204 C230 C229 115.1(13) . . ?
 N203 C230 C229 115.3(13) . . ?
 O101 C120 C121 113.0(10) . . ?
 N102 C120 O101 127.4(11) . . ?
 N102 C120 C121 119.6(12) . . ?
 C317 C316 C333 116.7(11) . . ?
 C317 C316 C315 124.6(10) . . ?
 C315 C316 C333 118.7(11) . . ?
 C222 C221 C220 123.2(12) . . ?
 C235 C221 C222 117.9(12) . . ?
 C235 C221 C220 118.9(12) . . ?
 N403 C415 C416 127.0(12) . . ?
 N403 C415 C414 112.3(13) . . ?
 C416 C415 C414 119.4(13) . . ?
 O201 C220 C221 114.4(10) . . ?
 N202 C220 O201 127.8(11) . . ?
 N202 C220 C221 117.8(11) . . ?
 C221 C235 C234 121.4(13) . . ?
 C207 C202 C201 127.2(11) . . ?
 C203 C202 C207 119.4(13) . . ?
 C203 C202 C201 112.9(12) . . ?
 C137 C138 P102 122.1(9) . . ?
 C139 C138 P102 117.3(9) . . ?
 C139 C138 C137 120.3(10) . . ?
 C142 C141 C140 118.0(11) . . ?
 C337 C333 C316 121.0(12) . . ?
 C337 C333 C334 115.1(11) . . ?
 C334 C333 C316 123.6(12) . . ?
 N301 C302 C303 109.7(10) . . ?
 N301 C302 C301 125.4(10) . . ?
 C301 C302 C303 124.9(11) . . ?
 C139 C140 C141 119.4(11) . . ?
 C437 C433 C416 125.0(15) . . ?
 C434 C433 C416 121.2(13) . . ?
 C434 C433 C437 113.7(13) . . ?
 N405 C435 C434 118.3(15) . . ?
 C204 C205 C206 122.2(14) . . ?
 N303 C315 C316 124.7(11) . . ?
 N303 C315 C314 109.4(11) . . ?
 C316 C315 C314 125.8(11) . . ?
 C319 C318 C317 104.0(10) . . ?
 N302 C307 C306 127.3(12) . . ?
 N302 C307 C308 110.0(12) . . ?
 C306 C307 C308 122.5(11) . . ?
 O203 C233 C234 118.9(12) . . ?
 O203 C233 C232 122.9(13) . . ?
 C232 C233 C234 118.1(13) . . ?
 O102 C125 C126 121.0(10) . . ?
 O102 C125 C124 121.7(11) . . ?
 C124 C125 C126 117.3(10) . . ?
 C433 C416 C415 118.8(12) . . ?
 C433 C416 C417 118.1(12) . . ?
 C417 C416 C415 123.0(12) . . ?
 N201 C201 C202 129.2(12) . . ?
 C210 C209 C208 115.8(16) . . ?
 O202 C225 C224 122.8(13) . . ?
 O202 C225 C226 123.5(13) . . ?
 C226 C225 C224 113.7(12) . . ?
 C126 C134 C133 119.8(11) . . ?
 C135 C134 C126 120.3(10) . . ?
 C135 C134 C133 119.7(11) . . ?
 C254 C249 P202 122.9(13) . . ?
 C254 C249 C250 112.6(17) . . ?
 C250 C249 P202 123.3(15) . . ?
 C122 C123 C124 120.4(11) . . ?
 C228 C229 C230 124.7(13) . . ?
 C231 C229 C230 118.0(14) . . ?
 C231 C229 C228 117.1(13) . . ?
 C229 C228 C227 124.2(13) . . ?
 C333 C334 C335 120.8(13) . . ?
 C402 N401 Fe41 126.0(10) . . ?
 C405 N401 Fe41 127.1(10) . . ?
 C405 N401 C402 106.3(13) . . ?
 C253 C254 C249 125.6(17) . . ?
 N101 C101 C102 132.5(14) . . ?
 C413 C414 C415 104.7(13) . . ?
 C222 C223 C224 117.6(14) . . ?
 C134 C135 C129 121.7(10) . . ?
 N405 C436 C437 122.9(14) . . ?
 N204 C236 C237 125.1(15) . . ?
 C303 C304 C305 109.2(11) . . ?
 C115 C114 P101 115.0(16) . . ?
 C119 C114 P101 117.3(18) . . ?
 C119 C114 C115 128(2) . . ?
 N302 C310 C311 128.3(13) . . ?
 N302 C310 C309 112.0(12) . . ?
 C311 C310 C309 119.7(14) . . ?
 C154 C149 P102 119.9(11) . . ?
 C154 C149 C150 116.6(13) . . ?
 C150 C149 P102 123.5(11) . . ?
 C209 C208 P201 116.3(11) . . ?
 C213 C208 P201 121.9(14) . . ?
 C213 C208 C209 121.8(14) . . ?
 N303 C312 C311 123.7(12) . . ?
 N303 C312 C313 113.9(12) . . ?
 C311 C312 C313 121.5(13) . . ?
 C429 C428 C427 117.2(16) . . ?
 C203 C204 C205 120.2(13) . . ?
 C148 C147 C146 119.7(13) . . ?
 C321 C326 C325 122.4(15) . . ?
 C204 C203 C202 121.6(15) . . ?
 C428 C427 C411 119.3(14) . . ?
 C432 C427 C428 118.0(16) . . ?
 C432 C427 C411 122.7(16) . . ?
 C147 C148 C143 119.7(14) . . ?
 C149 C154 C153 123.6(16) . . ?
 C436 C437 C433 119.8(15) . . ?
 C108 C109 P101 120.2(13) . . ?
 C108 C109 C112 121.0(18) . . ?
 C112 C109 P101 118.8(15) . . ?
 C219 C214 P201 120.6(14) . . ?
 C215 C214 P201 124.3(14) . . ?
 C215 C214 C219 114.9(17) . . ?
 C433 C434 C435 124.6(14) . . ?
 C442 C438 C406 120.7(16) . . ?
 C439 C438 C406 120.7(16) . . ?
 C439 C438 C442 118.5(17) . . ?
 C240 C241 C242 116.5(16) . . ?
 C227 C226 C225 114.7(13) . . ?
 C232 C226 C225 123.3(12) . . ?
 C232 C226 C227 121.8(13) . . ?
 C237 C238 P202 119.3(12) . . ?
 C239 C238 P202 122.1(14) . . ?
 C239 C238 C237 118.2(15) . . ?
 C502 N503 C501 125(2) . . ?
 C502 N503 C503 106(2) . . ?
 C503 N503 C501 129.1(19) . . ?
 C313 C314 C315 109.5(11) . . ?
 C414 C413 C97 106.2(12) . . ?
 C426 C421 C401 118.1(15) . . ?
 C422 C421 C426 118.3(18) . . ?
 C422 C421 C401 123.5(18) . . ?
 C417 N404 Fe41 125.8(9) . . ?
 C417 N404 C420 104.3(12) . . ?
 C420 N404 Fe41 128.3(10) . . ?
 C304 C303 C302 104.8(11) . . ?
 C323 C322 C321 119.3(15) . . ?
 C146 C145 C144 121.3(15) . . ?
 C407 C406 C438 117.7(14) . . ?
 C407 C406 C405 125.7(13) . . ?
 C405 C406 C438 116.5(14) . . ?
 N403 C97 C413 108.8(12) . . ?
 N403 C97 C411 126.8(12) . . ?
 C411 C97 C413 123.4(13) . . ?
 C320 C301 C321 119.4(11) . . ?
 C320 C301 C302 125.2(12) . . ?
 C302 C301 C321 115.3(10) . . ?
 N401 C402 C403 107.3(14) . . ?
 C401 C402 N401 125.4(15) . . ?
 C401 C402 C403 127.3(16) . . ?
 N305 C335 C334 120.9(12) . . ?
 C106 C107 P101 115.0(13) . . ?
 C102 C107 P101 124.8(12) . . ?
 C102 C107 C106 119.9(14) . . ?
 C228 C227 C226 114.6(14) . . ?
 C226 C232 C233 120.8(13) . . ?
 C226 C232 C231 120.3(13) . . ?
 C231 C232 C233 118.9(13) . . ?
 N402 C410 C411 127.1(13) . . ?
 N402 C410 C409 109.1(13) . . ?
 C411 C410 C409 123.6(14) . . ?
 C241 C242 C237 122.7(18) . . ?
 C305 C306 C338 113.2(11) . . ?
 C307 C306 C338 121.5(12) . . ?
 C307 C306 C305 125.3(10) . . ?
 C97 C411 C427 118.1(13) . . ?
 C410 C411 C427 117.9(13) . . ?
 C410 C411 C97 123.9(13) . . ?
 C328 C327 C311 113.3(15) . . ?
 C332 C327 C311 120.4(18) . . ?
 C332 C327 C328 126.1(19) . . ?
 C214 C219 C218 119.7(19) . . ?
 C438 C442 C441 119.0(17) . . ?
 C145 C146 C147 120.0(14) . . ?
 C229 C231 C232 121.8(14) . . ?
 N406 C441 C442 124.8(16) . . ?
 C310 C311 C327 120.1(13) . . ?
 C312 C311 C310 121.7(13) . . ?
 C312 C311 C327 118.0(12) . . ?
 C207 C206 C205 115.4(14) . . ?
 C236 C237 C238 129.5(13) . . ?
 C236 C237 C242 113.6(15) . . ?
 C242 C237 C238 116.7(14) . . ?
 C427 C432 C431 124.6(18) . . ?
 C430 C431 C432 121.1(18) . . ?
 C149 C150 C151 121.3(15) . . ?
 C308 C309 C310 103.0(14) . . ?
 C419 C418 C417 108.0(14) . . ?
 C250 C251 C252 119.4(18) . . ?
 C208 C213 C212 115.5(18) . . ?
 C241 C240 C239 126.7(16) . . ?
 C309 C308 C307 108.5(13) . . ?
 C416 C417 C418 123.3(13) . . ?
 N404 C417 C416 126.5(13) . . ?
 N404 C417 C418 110.0(12) . . ?
 C217 C218 C219 122(2) . . ?
 C428 C429 C430 120.6(17) . . ?
 C431 C430 C429 118.3(17) . . ?
 C425 C426 C421 121.5(19) . . ?
 C105 C106 C107 118.4(17) . . ?
 C403 C404 C405 108.9(15) . . ?
 C327 C328 C329 112.8(19) . . ?
 C402 C401 C421 117.3(15) . . ?
 C402 C401 C420 126.4(15) . . ?
 C420 C401 C421 116.3(14) . . ?
 C244 C243 P202 125.8(12) . . ?
 C244 C243 C248 116.8(15) . . ?
 C248 C243 P202 116.8(13) . . ?
 C132 C133 C134 118.2(11) . . ?
 O103 C133 C132 121.5(12) . . ?
 O103 C133 C134 120.4(13) . . ?
 N402 C407 C406 125.6(14) . . ?
 N402 C407 C408 110.5(14) . . ?
 C408 C407 C406 123.8(15) . . ?
 C408 C409 C410 105.2(14) . . ?
 C109 C108 C113 118(2) . . ?
 C251 C250 C249 123.1(19) . . ?
 C409 C408 C407 108.0(14) . . ?
 C114 C115 C116 107(2) . . ?
 C151 C152 C153 129.8(18) . . ?
 C418 C419 C420 106.2(15) . . ?
 N306 C340 C339 122.1(15) . . ?
 C211 C210 C209 125(2) . . ?
 C338 C342 C341 117.8(14) . . ?
 C338 C339 C340 121.8(15) . . ?
 C314 C313 C312 102.6(12) . . ?
 C322 C323 C324 120.4(16) . . ?
 C214 C215 C216 123.9(19) . . ?
 C246 C245 C244 121.0(19) . . ?
 C421 C422 C423 122(2) . . ?
 C327 C332 C331 116(2) . . ?
 C254 C253 C252 120(2) . . ?
 N401 C405 C406 123.8(14) . . ?
 N401 C405 C404 110.8(14) . . ?
 C406 C405 C404 125.3(13) . . ?
 C238 C239 C240 119.0(18) . . ?
 C404 C403 C402 106.7(16) . . ?
 C152 C153 C154 113.8(17) . . ?
 C101 C102 C107 121.8(14) . . ?
 C103 C102 C101 119.1(16) . . ?
 C103 C102 C107 118.3(16) . . ?
 C324 C325 C326 119.1(17) . . ?
 C329 C330 C331 114(2) . . ?
 C116 C117 C118 111(3) . . ?
 C245 C244 C243 124.8(16) . . ?
 C325 C324 C323 118.4(16) . . ?
 C211 C212 C213 122.9(18) . . ?
 C401 C420 N404 122.5(14) . . ?
 C419 C420 N404 111.2(14) . . ?
 C419 C420 C401 126.1(15) . . ?
 C253 C252 C251 118(2) . . ?
 C114 C119 C118 120(3) . . ?
 C247 C248 C243 114.7(17) . . ?
 C218 C217 C216 120(3) . . ?
 C509 N502 C507 111(3) . . ?
 C508 N502 C509 132(2) . . ?
 C508 N502 C507 117(2) . . ?
 C152 C151 C150 114.8(17) . . ?
 C117 C116 C115 132(3) . . ?
 N306 C341 C342 125.3(15) . . ?
 C330 C329 C328 126(2) . . ?
 C426 C425 C424 120(2) . . ?
 C245 C246 C247 118.3(18) . . ?
 C423 C424 C425 117(2) . . ?
 C102 C103 C104 120.1(19) . . ?
 C210 C211 C212 119(2) . . ?
 C246 C247 C248 123.9(17) . . ?
 N406 C440 C439 117.9(16) . . ?
 C217 C216 C215 120(2) . . ?
 C424 C423 C422 120(2) . . ?
 C111 C112 C109 120(2) . . ?
 C119 C118 C117 122(3) . . ?
 C104 C105 C106 117.8(18) . . ?
 C438 C439 C440 121.8(17) . . ?
 C105 C104 C103 125.0(18) . . ?
 C110 C111 C112 119(2) . . ?
 C108 C113 C110 124(3) . . ?
 C111 C110 C113 117(2) . . ?
 C330 C331 C332 124(2) . . ?
 N502 C509 O508 100(2) . . ?
 F507 P502 F509 93.7(13) . . ?
 F507 P502 F508 106.3(16) . . ?
 F507 P502 F512 96.3(14) . . ?
 F507 P502 F510 82.9(14) . . ?
 F507 P502 F511 168.7(14) . . ?
 F509 P502 F508 86.0(14) . . ?
 F509 P502 F512 168.7(18) . . ?
 F509 P502 F510 90.4(14) . . ?
 F509 P502 F511 80.7(15) . . ?
 F508 P502 F510 170.3(18) . . ?
 F508 P502 F511 83.2(15) . . ?
 F512 P502 F508 96.3(14) . . ?
 F512 P502 F510 85.5(14) . . ?
 F512 P502 F511 88.6(16) . . ?
 F511 P502 F510 87.3(15) . . ?
 O507 C506 N501 117(3) . . ?
 C506 N501 C505 123(4) . . ?
 C506 N501 C504 115(3) . . ?
 C505 N501 C504 119(3) . . ?
 N503 C503 O509 95.2(15) . . ?

