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

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 977103'
_audit_update_record             
;
2013-12-14 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H80 Fe O2 P4'
_chemical_formula_weight         1000.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   21.067(4)
_cell_length_b                   12.873(3)
_cell_length_c                   22.808(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.18(3)
_cell_angle_gamma                90.00
_cell_volume                     5598.0(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31954
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_sigmaI/netI    0.1157
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         27.56
_reflns_number_total             12629
_reflns_number_gt                6628
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0770P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12629
_refine_ls_number_parameters     633
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1701
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.80338(3) 0.77648(4) 0.52661(2) 0.02672(15) Uani 1 1 d . . .
P1 P 0.77993(5) 0.60920(8) 0.53368(5) 0.0353(3) Uani 1 1 d . . .
P2 P 0.77329(5) 0.76965(8) 0.41860(5) 0.0327(2) Uani 1 1 d . . .
P3 P 0.71627(5) 0.83535(7) 0.54151(5) 0.0288(2) Uani 1 1 d . . .
P4 P 0.91559(5) 0.77148(7) 0.56857(5) 0.0279(2) Uani 1 1 d . . .
O1 O 0.95471(11) 0.87697(17) 0.61045(11) 0.0296(6) Uani 1 1 d . . .
O2 O 0.67492(12) 0.94185(18) 0.50294(11) 0.0313(6) Uani 1 1 d . . .
C1 C 0.7757(2) 0.5661(3) 0.6086(2) 0.0478(11) Uani 1 1 d . . .
H1A H 0.7498 0.6158 0.6211 0.072 Uiso 1 1 calc R . .
H1B H 0.8224 0.5601 0.6424 0.072 Uiso 1 1 calc R . .
H1C H 0.7528 0.4998 0.6016 0.072 Uiso 1 1 calc R . .
C2 C 0.6960(2) 0.5534(3) 0.4762(2) 0.0485(11) Uani 1 1 d . . .
H2A H 0.6985 0.4789 0.4789 0.073 Uiso 1 1 calc R . .
H2B H 0.6867 0.5747 0.4330 0.073 Uiso 1 1 calc R . .
H2C H 0.6589 0.5773 0.4867 0.073 Uiso 1 1 calc R . .
C3 C 0.8390(2) 0.5083(3) 0.5291(2) 0.0450(11) Uani 1 1 d . . .
H3A H 0.8850 0.5183 0.5633 0.068 Uiso 1 1 calc R . .
H3B H 0.8413 0.5125 0.4880 0.068 Uiso 1 1 calc R . .
H3C H 0.8216 0.4412 0.5335 0.068 Uiso 1 1 calc R . .
C4 C 0.6846(2) 0.8090(3) 0.36184(19) 0.0488(11) Uani 1 1 d . . .
H4A H 0.6759 0.8787 0.3714 0.073 Uiso 1 1 calc R . .
H4B H 0.6509 0.7630 0.3661 0.073 Uiso 1 1 calc R . .
H4C H 0.6805 0.8057 0.3183 0.073 Uiso 1 1 calc R . .
C5 C 0.8233(2) 0.8468(3) 0.38498(18) 0.0390(10) Uani 1 1 d . . .
H5A H 0.8033 0.8381 0.3388 0.059 Uiso 1 1 calc R . .
H5B H 0.8712 0.8238 0.4034 0.059 Uiso 1 1 calc R . .
H5C H 0.8216 0.9188 0.3952 0.059 Uiso 1 1 calc R . .
C6 C 0.7777(2) 0.6462(3) 0.37911(19) 0.0474(11) Uani 1 1 d . . .
H6A H 0.7640 0.6581 0.3338 0.071 Uiso 1 1 calc R . .
H6B H 0.7466 0.5965 0.3844 0.071 Uiso 1 1 calc R . .
H6C H 0.8248 0.6200 0.3986 0.071 Uiso 1 1 calc R . .
C7 C 0.6352(2) 0.7602(3) 0.5226(2) 0.0353(9) Uani 1 1 d . . .
C8 C 0.5868(2) 0.7505(3) 0.4584(2) 0.0430(10) Uani 1 1 d . . .
H8 H 0.5941 0.7854 0.4261 0.052 Uiso 1 1 calc R . .
C9 C 0.5280(2) 0.6894(4) 0.4422(3) 0.0564(13) Uani 1 1 d . . .
H9 H 0.4954 0.6844 0.3992 0.068 Uiso 1 1 calc R . .
C10 C 0.5171(3) 0.6360(4) 0.4893(3) 0.0663(15) Uani 1 1 d . . .
H10 H 0.4776 0.5942 0.4780 0.080 Uiso 1 1 calc R . .
C11 C 0.5640(2) 0.6440(3) 0.5524(3) 0.0559(13) Uani 1 1 d . . .
H11 H 0.5566 0.6075 0.5841 0.067 Uiso 1 1 calc R . .
C12 C 0.6227(2) 0.7065(3) 0.5696(2) 0.0422(10) Uani 1 1 d . . .
H12 H 0.6541 0.7127 0.6130 0.051 Uiso 1 1 calc R . .
C13 C 0.72993(19) 0.8805(3) 0.62319(17) 0.0290(8) Uani 1 1 d . . .
C14 C 0.6758(2) 0.9344(3) 0.6298(2) 0.0374(9) Uani 1 1 d . . .
H14 H 0.6336 0.9441 0.5935 0.045 Uiso 1 1 calc R . .
C15 C 0.6831(2) 0.9736(3) 0.6885(2) 0.0456(11) Uani 1 1 d . . .
H15 H 0.6461 1.0092 0.6914 0.055 Uiso 1 1 calc R . .
C16 C 0.7447(2) 0.9601(3) 0.7425(2) 0.0453(11) Uani 1 1 d . . .
H16 H 0.7498 0.9869 0.7822 0.054 Uiso 1 1 calc R . .
C17 C 0.7988(2) 0.9068(3) 0.73782(19) 0.0471(11) Uani 1 1 d . . .
H17 H 0.8407 0.8968 0.7744 0.057 Uiso 1 1 calc R . .
C18 C 0.7910(2) 0.8678(3) 0.67835(18) 0.0367(9) Uani 1 1 d . . .
H18 H 0.8281 0.8321 0.6758 0.044 Uiso 1 1 calc R . .
C19 C 0.96479(18) 0.7689(3) 0.51926(18) 0.0313(8) Uani 1 1 d . . .
C20 C 0.9630(2) 0.6792(3) 0.4840(2) 0.0427(10) Uani 1 1 d . . .
H20 H 0.9407 0.6201 0.4894 0.051 Uiso 1 1 calc R . .
C21 C 0.9941(2) 0.6768(4) 0.4409(2) 0.0572(13) Uani 1 1 d . . .
H21 H 0.9933 0.6158 0.4188 0.069 Uiso 1 1 calc R . .
C22 C 1.0258(2) 0.7637(4) 0.4310(2) 0.0602(13) Uani 1 1 d . . .
H22 H 1.0452 0.7626 0.4012 0.072 Uiso 1 1 calc R . .
C23 C 1.0286(2) 0.8524(4) 0.4655(2) 0.0488(11) Uani 1 1 d . . .
H23 H 1.0508 0.9113 0.4596 0.059 Uiso 1 1 calc R . .
C24 C 0.99861(19) 0.8550(3) 0.50937(19) 0.0395(10) Uani 1 1 d . . .
H24 H 1.0013 0.9157 0.5325 0.047 Uiso 1 1 calc R . .
C25 C 1.0274(2) 0.6295(3) 0.6363(2) 0.0476(11) Uani 1 1 d . . .
H25 H 1.0444 0.6448 0.6058 0.057 Uiso 1 1 calc R . .
C26 C 1.0642(2) 0.5608(3) 0.6865(2) 0.0560(13) Uani 1 1 d . . .
H26 H 1.1052 0.5302 0.6889 0.067 Uiso 1 1 calc R . .
C27 C 1.0404(2) 0.5379(3) 0.7322(2) 0.0581(13) Uani 1 1 d . . .
H27 H 1.0648 0.4911 0.7652 0.070 Uiso 1 1 calc R . .
C28 C 0.9806(2) 0.5841(4) 0.7293(2) 0.0594(13) Uani 1 1 d . . .
H28 H 0.9645 0.5696 0.7606 0.071 Uiso 1 1 calc R . .
C29 C 0.9439(2) 0.6527(3) 0.6792(2) 0.0472(11) Uani 1 1 d . . .
H29 H 0.9036 0.6843 0.6778 0.057 Uiso 1 1 calc R . .
C30 C 0.96584(19) 0.6753(3) 0.63124(18) 0.0345(9) Uani 1 1 d . . .
C31 C 0.82268(17) 0.9405(2) 0.52077(16) 0.0234(8) Uani 1 1 d . . .
H31A H 0.8591 0.9423 0.5048 0.028 Uiso 1 1 calc R . .
C32 C 0.85672(17) 0.9902(2) 0.58631(16) 0.0239(8) Uani 1 1 d . . .
C33 C 0.82659(17) 1.0741(3) 0.60463(16) 0.0264(8) Uani 1 1 d . . .
H33 H 0.7823 1.0974 0.5763 0.032 Uiso 1 1 calc R . .
C34 C 0.86137(18) 1.1230(3) 0.66394(17) 0.0290(8) Uani 1 1 d . . .
C35 C 0.92675(19) 1.0870(3) 0.70459(17) 0.0310(8) Uani 1 1 d . . .
H35 H 0.9502 1.1199 0.7444 0.037 Uiso 1 1 calc R . .
C36 C 0.96028(18) 1.0039(3) 0.68988(17) 0.0301(8) Uani 1 1 d . . .
C37 C 0.92261(17) 0.9560(3) 0.63031(16) 0.0254(8) Uani 1 1 d . . .
C38 C 1.0358(2) 0.9776(4) 0.7356(2) 0.0545(11) Uani 1 1 d U . .
C39 C 1.0828(2) 1.0096(4) 0.7016(2) 0.0708(14) Uani 1 1 d U . .
H39A H 1.0683 0.9725 0.6614 0.106 Uiso 1 1 calc R . .
H39B H 1.1308 0.9931 0.7291 0.106 Uiso 1 1 calc R . .
H39C H 1.0784 1.0829 0.6932 0.106 Uiso 1 1 calc R . .
C40 C 1.0461(3) 0.8641(4) 0.7525(3) 0.0916(18) Uani 1 1 d U . .
H40A H 1.0171 0.8444 0.7736 0.137 Uiso 1 1 calc R . .
H40B H 1.0944 0.8516 0.7811 0.137 Uiso 1 1 calc R . .
H40C H 1.0335 0.8239 0.7137 0.137 Uiso 1 1 calc R . .
C41 C 1.0622(2) 1.0379(4) 0.7994(2) 0.0587(12) Uani 1 1 d U . .
H41A H 1.0613 1.1110 0.7907 0.088 Uiso 1 1 calc R . .
H41B H 1.1093 1.0170 0.8268 0.088 Uiso 1 1 calc R . .
H41C H 1.0324 1.0236 0.8207 0.088 Uiso 1 1 calc R . .
C42 C 0.8315(2) 1.2195(3) 0.68384(18) 0.0340(9) Uani 1 1 d . . .
C43 C 0.8354(2) 1.2040(3) 0.7519(2) 0.0472(11) Uani 1 1 d . . .
H43A H 0.8835 1.1963 0.7824 0.071 Uiso 1 1 calc R . .
H43B H 0.8097 1.1427 0.7525 0.071 Uiso 1 1 calc R . .
H43C H 0.8154 1.2632 0.7634 0.071 Uiso 1 1 calc R . .
C44 C 0.8762(2) 1.3133(3) 0.6852(2) 0.0465(11) Uani 1 1 d . . .
H44A H 0.8712 1.3276 0.6422 0.070 Uiso 1 1 calc R . .
H44B H 0.9245 1.2989 0.7129 0.070 Uiso 1 1 calc R . .
H44C H 0.8610 1.3725 0.7015 0.070 Uiso 1 1 calc R . .
C45 C 0.7556(2) 1.2410(3) 0.6371(2) 0.0536(13) Uani 1 1 d . . .
H45A H 0.7384 1.2991 0.6525 0.080 Uiso 1 1 calc R . .
H45B H 0.7275 1.1809 0.6344 0.080 Uiso 1 1 calc R . .
H45C H 0.7531 1.2566 0.5950 0.080 Uiso 1 1 calc R . .
C46 C 0.76465(17) 1.0071(3) 0.47312(16) 0.0244(8) Uani 1 1 d . . .
C47 C 0.69592(17) 1.0092(3) 0.46733(16) 0.0270(8) Uani 1 1 d . . .
C48 C 0.64596(18) 1.0816(3) 0.42753(17) 0.0316(9) Uani 1 1 d . . .
C49 C 0.6670(2) 1.1460(3) 0.39072(18) 0.0367(9) Uani 1 1 d . . .
H49 H 0.6346 1.1935 0.3634 0.044 Uiso 1 1 calc R . .
C50 C 0.73358(19) 1.1444(3) 0.39185(17) 0.0311(9) Uani 1 1 d . A .
C51 C 0.78100(18) 1.0763(3) 0.43473(17) 0.0303(8) Uani 1 1 d . . .
H51 H 0.8266 1.0765 0.4383 0.036 Uiso 1 1 calc R . .
C52 C 0.7531(2) 1.2199(3) 0.3506(2) 0.0450(11) Uani 1 1 d . . .
C56 C 0.57435(19) 1.0966(3) 0.42886(19) 0.0407(10) Uani 1 1 d . . .
C57 C 0.5862(2) 1.1414(3) 0.4952(2) 0.0517(12) Uani 1 1 d . . .
H57A H 0.5418 1.1499 0.4971 0.078 Uiso 1 1 calc R . .
H57B H 0.6091 1.2076 0.5012 0.078 Uiso 1 1 calc R . .
H57C H 0.6150 1.0947 0.5288 0.078 Uiso 1 1 calc R . .
C58 C 0.5284(2) 1.1743(4) 0.3766(2) 0.0598(13) Uani 1 1 d . . .
H58A H 0.5208 1.1487 0.3346 0.090 Uiso 1 1 calc R . .
H58B H 0.5517 1.2403 0.3839 0.090 Uiso 1 1 calc R . .
H58C H 0.4842 1.1822 0.3787 0.090 Uiso 1 1 calc R . .
C59 C 0.5318(2) 0.9966(4) 0.4160(2) 0.0566(13) Uani 1 1 d . . .
H59A H 0.5531 0.9508 0.4525 0.085 Uiso 1 1 calc R . .
H59B H 0.5308 0.9635 0.3779 0.085 Uiso 1 1 calc R . .
H59C H 0.4848 1.0125 0.4097 0.085 Uiso 1 1 calc R . .
C53 C 0.8138(3) 1.1828(4) 0.3387(3) 0.089(2) Uani 1 1 d . A .
H53A H 0.7989 1.1271 0.3078 0.133 Uiso 1 1 calc R . .
H53B H 0.8503 1.1587 0.3786 0.133 Uiso 1 1 calc R . .
H53C H 0.8313 1.2390 0.3220 0.133 Uiso 1 1 calc R . .
C54 C 0.6901(6) 1.2171(11) 0.2791(5) 0.073(3) Uani 0.684(18) 1 d PU A 1
H54A H 0.6786 1.1463 0.2656 0.110 Uiso 0.684(18) 1 calc PR A 1
H54B H 0.7042 1.2523 0.2494 0.110 Uiso 0.684(18) 1 calc PR A 1
H54C H 0.6497 1.2511 0.2795 0.110 Uiso 0.684(18) 1 calc PR A 1
C54A C 0.7040(13) 1.274(3) 0.3016(11) 0.074(4) Uani 0.316(18) 1 d PU A 2
H54D H 0.6745 1.2273 0.2686 0.112 Uiso 0.316(18) 1 calc PR A 2
H54E H 0.7266 1.3210 0.2836 0.112 Uiso 0.316(18) 1 calc PR A 2
H54F H 0.6760 1.3134 0.3178 0.112 Uiso 0.316(18) 1 calc PR A 2
C55 C 0.7545(10) 1.3282(8) 0.3745(7) 0.085(4) Uani 0.626(17) 1 d PU A 1
H55A H 0.7101 1.3610 0.3499 0.128 Uiso 0.626(17) 1 calc PR A 1
H55B H 0.7910 1.3669 0.3697 0.128 Uiso 0.626(17) 1 calc PR A 1
H55C H 0.7633 1.3265 0.4194 0.128 Uiso 0.626(17) 1 calc PR A 1
C55A C 0.8024(15) 1.3084(15) 0.4024(12) 0.085(4) Uani 0.374(17) 1 d PU A 2
H55D H 0.8365 1.2747 0.4402 0.128 Uiso 0.374(17) 1 calc PR A 2
H55E H 0.7734 1.3528 0.4145 0.128 Uiso 0.374(17) 1 calc PR A 2
H55F H 0.8261 1.3492 0.3825 0.128 Uiso 0.374(17) 1 calc PR A 2
H100 H 0.8358(18) 0.780(3) 0.5992(17) 0.042(10) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P4 2.1409(13) . ?
Fe1 P3 2.1420(11) . ?
Fe1 C31 2.165(3) . ?
Fe1 P1 2.2306(12) . ?
Fe1 P2 2.2694(12) . ?
Fe1 H100 1.50(3) . ?
P1 C3 1.832(4) . ?
P1 C1 1.835(4) . ?
P1 C2 1.842(4) . ?
P2 C4 1.835(4) . ?
P2 C5 1.837(4) . ?
P2 C6 1.848(4) . ?
P3 O2 1.661(2) . ?
P3 C7 1.847(4) . ?
P3 C13 1.853(4) . ?
P4 O1 1.663(2) . ?
P4 C19 1.825(4) . ?
P4 C30 1.847(4) . ?
O1 C37 1.399(4) . ?
O2 C47 1.383(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.388(6) . ?
C7 C12 1.393(5) . ?
C8 C9 1.380(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.360(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.373(5) . ?
C13 C14 1.396(5) . ?
C14 C15 1.378(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.387(5) . ?
C19 C20 1.399(5) . ?
C20 C21 1.394(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.393(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.384(5) . ?
C25 C26 1.392(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.369(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(5) . ?
C29 H29 0.9300 . ?
C31 C32 1.499(5) . ?
C31 C46 1.510(4) . ?
C31 H31A 0.9800 . ?
C32 C37 1.394(4) . ?
C32 C33 1.403(5) . ?
C33 C34 1.386(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.373(5) . ?
C34 C42 1.545(5) . ?
C35 C36 1.399(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.392(5) . ?
C36 C38 1.524(5) . ?
C38 C40 1.503(6) . ?
C38 C41 1.531(6) . ?
C38 C39 1.550(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C45 1.522(5) . ?
C42 C44 1.523(5) . ?
C42 C43 1.532(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C51 1.391(5) . ?
C46 C47 1.397(5) . ?
C47 C48 1.410(5) . ?
C48 C49 1.380(5) . ?
C48 C56 1.534(5) . ?
C49 C50 1.393(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.376(5) . ?
C50 C52 1.527(5) . ?
C51 H51 0.9300 . ?
C52 C54A 1.35(2) . ?
C52 C55 1.494(11) . ?
C52 C53 1.494(6) . ?
C52 C54 1.607(12) . ?
C52 C55A 1.65(2) . ?
C56 C59 1.524(6) . ?
C56 C57 1.537(6) . ?
C56 C58 1.541(5) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?

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
P4 Fe1 P3 142.88(4) . . ?
P4 Fe1 C31 81.74(9) . . ?
P3 Fe1 C31 81.99(9) . . ?
P4 Fe1 P1 100.08(4) . . ?
P3 Fe1 P1 95.68(4) . . ?
C31 Fe1 P1 177.67(9) . . ?
P4 Fe1 P2 103.27(5) . . ?
P3 Fe1 P2 108.87(5) . . ?
C31 Fe1 P2 86.80(9) . . ?
P1 Fe1 P2 94.18(4) . . ?
P4 Fe1 H100 67.0(13) . . ?
P3 Fe1 H100 80.4(13) . . ?
C31 Fe1 H100 91.6(13) . . ?
P1 Fe1 H100 87.8(13) . . ?
P2 Fe1 H100 170.2(13) . . ?
C3 P1 C1 98.16(19) . . ?
C3 P1 C2 98.77(19) . . ?
C1 P1 C2 97.6(2) . . ?
C3 P1 Fe1 120.25(14) . . ?
C1 P1 Fe1 117.34(14) . . ?
C2 P1 Fe1 120.04(14) . . ?
C4 P2 C5 98.60(19) . . ?
C4 P2 C6 98.1(2) . . ?
C5 P2 C6 96.00(18) . . ?
C4 P2 Fe1 119.05(14) . . ?
C5 P2 Fe1 119.17(13) . . ?
C6 P2 Fe1 120.91(14) . . ?
O2 P3 C7 94.81(15) . . ?
O2 P3 C13 95.50(15) . . ?
C7 P3 C13 97.59(17) . . ?
O2 P3 Fe1 119.97(9) . . ?
C7 P3 Fe1 123.16(13) . . ?
C13 P3 Fe1 119.54(12) . . ?
O1 P4 C19 95.51(15) . . ?
O1 P4 C30 97.02(15) . . ?
C19 P4 C30 100.14(17) . . ?
O1 P4 Fe1 114.54(9) . . ?
C19 P4 Fe1 122.24(12) . . ?
C30 P4 Fe1 121.78(13) . . ?
C37 O1 P4 126.2(2) . . ?
C47 O2 P3 127.0(2) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 118.2(4) . . ?
C8 C7 P3 119.0(3) . . ?
C12 C7 P3 122.6(3) . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C18 C13 C14 116.7(3) . . ?
C18 C13 P3 124.6(3) . . ?
C14 C13 P3 118.6(3) . . ?
C15 C14 C13 121.9(4) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 121.8(4) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C24 C19 C20 117.2(4) . . ?
C24 C19 P4 123.5(3) . . ?
C20 C19 P4 119.0(3) . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.3(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 121.3(4) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C30 C25 C26 120.9(4) . . ?
C30 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.8(4) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 119.6(5) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 121.8(4) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C25 C30 C29 117.3(4) . . ?
C25 C30 P4 124.0(3) . . ?
C29 C30 P4 118.5(3) . . ?
C32 C31 C46 111.9(3) . . ?
C32 C31 Fe1 112.2(2) . . ?
C46 C31 Fe1 118.8(2) . . ?
C32 C31 H31A 104.0 . . ?
C46 C31 H31A 104.0 . . ?
Fe1 C31 H31A 104.0 . . ?
C37 C32 C33 117.8(3) . . ?
C37 C32 C31 119.4(3) . . ?
C33 C32 C31 122.7(3) . . ?
C34 C33 C32 121.5(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 117.9(3) . . ?
C35 C34 C42 119.3(3) . . ?
C33 C34 C42 122.7(3) . . ?
C34 C35 C36 124.0(3) . . ?
C34 C35 H35 118.0 . . ?
C36 C35 H35 118.0 . . ?
C37 C36 C35 115.9(3) . . ?
C37 C36 C38 124.4(3) . . ?
C35 C36 C38 119.5(3) . . ?
C36 C37 C32 122.8(3) . . ?
C36 C37 O1 119.0(3) . . ?
C32 C37 O1 117.8(3) . . ?
C40 C38 C36 112.8(4) . . ?
C40 C38 C41 107.1(4) . . ?
C36 C38 C41 112.8(3) . . ?
C40 C38 C39 109.5(4) . . ?
C36 C38 C39 107.6(4) . . ?
C41 C38 C39 106.9(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C42 C44 109.0(3) . . ?
C45 C42 C43 108.7(3) . . ?
C44 C42 C43 108.4(3) . . ?
C45 C42 C34 112.2(3) . . ?
C44 C42 C34 108.6(3) . . ?
C43 C42 C34 109.9(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C47 116.9(3) . . ?
C51 C46 C31 118.4(3) . . ?
C47 C46 C31 124.6(3) . . ?
O2 C47 C46 120.6(3) . . ?
O2 C47 C48 117.1(3) . . ?
C46 C47 C48 122.3(3) . . ?
C49 C48 C47 116.4(3) . . ?
C49 C48 C56 120.6(3) . . ?
C47 C48 C56 122.8(3) . . ?
C48 C49 C50 124.1(3) . . ?
C48 C49 H49 117.9 . . ?
C50 C49 H49 117.9 . . ?
C51 C50 C49 116.3(3) . . ?
C51 C50 C52 122.6(3) . . ?
C49 C50 C52 120.9(3) . . ?
C50 C51 C46 123.8(3) . . ?
C50 C51 H51 118.1 . . ?
C46 C51 H51 118.1 . . ?
C54A C52 C55 73.0(16) . . ?
C54A C52 C53 115.4(12) . . ?
C55 C52 C53 118.7(7) . . ?
C54A C52 C50 121.8(11) . . ?
C55 C52 C50 109.7(5) . . ?
C53 C52 C50 112.6(3) . . ?
C54A C52 C54 33.0(12) . . ?
C55 C52 C54 105.8(9) . . ?
C53 C52 C54 102.2(5) . . ?
C50 C52 C54 106.7(5) . . ?
C54A C52 C55A 105.1(17) . . ?
C55 C52 C55A 35.5(7) . . ?
C53 C52 C55A 91.4(10) . . ?
C50 C52 C55A 104.5(7) . . ?
C54 C52 C55A 137.6(10) . . ?
C59 C56 C48 113.1(3) . . ?
C59 C56 C57 110.0(4) . . ?
C48 C56 C57 108.5(3) . . ?
C59 C56 C58 106.0(3) . . ?
C48 C56 C58 111.4(3) . . ?
C57 C56 C58 107.7(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C54A H54D 109.5 . . ?
C52 C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C52 C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C55A H55D 109.5 . . ?
C52 C55A H55E 109.5 . . ?
H55D C55A H55E 109.5 . . ?
C52 C55A H55F 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.089
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_t
_database_code_depnum_ccdc_archive 'CCDC 980722'
_audit_update_record             
;
2014-01-09 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H79 Co O2 P4'
_chemical_formula_weight         1003.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.4365(16)
_cell_length_b                   13.4615(19)
_cell_length_c                   19.727(3)
_cell_angle_alpha                94.511(3)
_cell_angle_beta                 104.832(2)
_cell_angle_gamma                91.585(3)
_cell_volume                     3178.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16636
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_sigmaI/netI    0.1392
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.07
_diffrn_reflns_theta_max         25.50
_reflns_number_total             11687
_reflns_number_gt                6360
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0594P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11687
_refine_ls_number_parameters     595
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1445
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_restrained_S_all      0.882
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.88761(4) 0.85500(4) 0.73346(3) 0.02561(15) Uani 1 1 d . . .
P1 P 0.87201(8) 0.78975(7) 0.82642(5) 0.0261(2) Uani 1 1 d . . .
P2 P 1.06770(8) 0.90424(8) 0.74920(6) 0.0322(3) Uani 1 1 d . . .
P3 P 0.76729(8) 0.91712(7) 0.65367(5) 0.0260(2) Uani 1 1 d . . .
P4 P 0.89868(9) 0.71668(8) 0.66764(6) 0.0376(3) Uani 1 1 d . . .
O1 O 0.79132(19) 0.84599(18) 0.87248(13) 0.0281(6) Uani 1 1 d . . .
O2 O 0.7753(2) 1.04055(18) 0.64920(13) 0.0317(7) Uani 1 1 d . . .
C1 C 0.8645(3) 0.9878(3) 0.79348(19) 0.0225(8) Uani 1 1 d . . .
H1A H 0.9188 0.9863 0.8392 0.027 Uiso 1 1 calc R . .
C2 C 0.8234(3) 0.6616(3) 0.8346(2) 0.0326(10) Uani 1 1 d . . .
C3 C 0.7348(4) 0.6176(3) 0.7817(3) 0.0510(13) Uani 1 1 d . . .
H3A H 0.7055 0.6507 0.7419 0.061 Uiso 1 1 calc R . .
C4 C 0.6901(4) 0.5248(4) 0.7880(3) 0.0689(16) Uani 1 1 d . . .
H4A H 0.6315 0.4955 0.7521 0.083 Uiso 1 1 calc R . .
C5 C 0.7314(5) 0.4754(4) 0.8469(3) 0.0727(17) Uani 1 1 d . . .
H5A H 0.7012 0.4127 0.8505 0.087 Uiso 1 1 calc R . .
C6 C 0.8173(5) 0.5188(4) 0.9003(3) 0.0636(15) Uani 1 1 d . . .
H6A H 0.8447 0.4864 0.9407 0.076 Uiso 1 1 calc R . .
C7 C 0.8626(4) 0.6110(3) 0.8934(2) 0.0440(11) Uani 1 1 d . . .
H7A H 0.9213 0.6399 0.9295 0.053 Uiso 1 1 calc R . .
C8 C 0.9988(3) 0.8006(3) 0.9001(2) 0.0270(9) Uani 1 1 d . . .
C9 C 1.0123(3) 0.8689(3) 0.9585(2) 0.0353(10) Uani 1 1 d . . .
H9A H 0.9532 0.9074 0.9632 0.042 Uiso 1 1 calc R . .
C10 C 1.1125(4) 0.8806(3) 1.0099(2) 0.0477(12) Uani 1 1 d . . .
H10A H 1.1203 0.9281 1.0479 0.057 Uiso 1 1 calc R . .
C11 C 1.1993(4) 0.8242(4) 1.0056(3) 0.0570(14) Uani 1 1 d . . .
H11A H 1.2666 0.8331 1.0399 0.068 Uiso 1 1 calc R . .
C12 C 1.1861(4) 0.7531(4) 0.9493(3) 0.0573(14) Uani 1 1 d . . .
H12A H 1.2446 0.7129 0.9464 0.069 Uiso 1 1 calc R . .
C13 C 1.0867(3) 0.7408(3) 0.8968(2) 0.0411(11) Uani 1 1 d . . .
H13A H 1.0792 0.6923 0.8595 0.049 Uiso 1 1 calc R . .
C14 C 1.1438(3) 0.9729(3) 0.8322(2) 0.0390(11) Uani 1 1 d . . .
H14A H 1.2189 0.9883 0.8306 0.058 Uiso 1 1 calc R . .
H14B H 1.1446 0.9328 0.8704 0.058 Uiso 1 1 calc R . .
H14C H 1.1079 1.0337 0.8391 0.058 Uiso 1 1 calc R . .
C15 C 1.0991(3) 0.9889(3) 0.6879(2) 0.0475(12) Uani 1 1 d . . .
H15A H 1.1779 1.0046 0.6997 0.071 Uiso 1 1 calc R . .
H15B H 1.0605 1.0492 0.6910 0.071 Uiso 1 1 calc R . .
H15C H 1.0755 0.9575 0.6407 0.071 Uiso 1 1 calc R . .
C16 C 1.1762(3) 0.8152(3) 0.7452(2) 0.0461(12) Uani 1 1 d . . .
H16A H 1.2468 0.8510 0.7531 0.069 Uiso 1 1 calc R . .
H16B H 1.1583 0.7787 0.6996 0.069 Uiso 1 1 calc R . .
H16C H 1.1801 0.7697 0.7807 0.069 Uiso 1 1 calc R . .
C17 C 0.7717(4) 0.6418(3) 0.6199(2) 0.0563(13) Uani 1 1 d . . .
H17A H 0.7917 0.5847 0.5943 0.084 Uiso 1 1 calc R . .
H17B H 0.7241 0.6816 0.5876 0.084 Uiso 1 1 calc R . .
H17C H 0.7332 0.6201 0.6529 0.084 Uiso 1 1 calc R . .
C18 C 0.9628(4) 0.7235(3) 0.5933(2) 0.0567(14) Uani 1 1 d . . .
H18A H 0.9616 0.6580 0.5700 0.085 Uiso 1 1 calc R . .
H18B H 1.0384 0.7495 0.6107 0.085 Uiso 1 1 calc R . .
H18C H 0.9216 0.7666 0.5606 0.085 Uiso 1 1 calc R . .
C19 C 0.9783(4) 0.6151(3) 0.7110(2) 0.0466(12) Uani 1 1 d . . .
H19A H 0.9765 0.5598 0.6768 0.070 Uiso 1 1 calc R . .
H19B H 0.9457 0.5940 0.7470 0.070 Uiso 1 1 calc R . .
H19C H 1.0541 0.6386 0.7318 0.070 Uiso 1 1 calc R . .
C20 C 0.8476(3) 1.1080(3) 0.69707(19) 0.0251(9) Uani 1 1 d . . .
C21 C 0.8671(3) 1.2026(3) 0.6754(2) 0.0298(9) Uani 1 1 d . . .
C22 C 0.9420(3) 1.2679(3) 0.7256(2) 0.0349(10) Uani 1 1 d . . .
H22A H 0.9589 1.3300 0.7122 0.042 Uiso 1 1 calc R . .
C23 C 0.8939(3) 1.0835(3) 0.76536(19) 0.0235(9) Uani 1 1 d . . .
C24 C 0.9642(3) 1.1556(3) 0.8128(2) 0.0282(9) Uani 1 1 d . . .
H24A H 0.9929 1.1411 0.8591 0.034 Uiso 1 1 calc R . .
C25 C 0.9922(3) 1.2470(3) 0.7932(2) 0.0303(9) Uani 1 1 d . . .
C26 C 1.1922(4) 1.2892(4) 0.8452(3) 0.0713(14) Uani 1 1 d U . .
H26A H 1.2013 1.2221 0.8583 0.107 Uiso 1 1 calc R . .
H26B H 1.2459 1.3334 0.8783 0.107 Uiso 1 1 calc R . .
H26C H 1.2033 1.2926 0.7990 0.107 Uiso 1 1 calc R . .
C27 C 1.0630(4) 1.4270(3) 0.8251(3) 0.0571(12) Uani 1 1 d U . .
H27A H 0.9898 1.4470 0.8257 0.086 Uiso 1 1 calc R . .
H27B H 1.0734 1.4310 0.7788 0.086 Uiso 1 1 calc R . .
H27C H 1.1176 1.4704 0.8584 0.086 Uiso 1 1 calc R . .
C28 C 1.0763(4) 1.3196(3) 0.8450(3) 0.0484(10) Uani 1 1 d U . .
C29 C 1.0655(5) 1.3175(4) 0.9195(3) 0.0737(14) Uani 1 1 d U . .
H29A H 0.9925 1.3369 0.9215 0.110 Uiso 1 1 calc R . .
H29B H 1.1205 1.3631 0.9505 0.110 Uiso 1 1 calc R . .
H29C H 1.0765 1.2513 0.9340 0.110 Uiso 1 1 calc R . .
C30 C 0.7523(3) 0.9920(3) 0.81041(19) 0.0224(8) Uani 1 1 d . . .
C31 C 0.6806(3) 1.0697(3) 0.79160(19) 0.0247(9) Uani 1 1 d . . .
H31A H 0.6996 1.1175 0.7645 0.030 Uiso 1 1 calc R . .
C32 C 0.5835(3) 1.0774(3) 0.8119(2) 0.0260(9) Uani 1 1 d . . .
C33 C 0.5575(3) 1.0062(3) 0.8519(2) 0.0298(9) Uani 1 1 d . . .
H33A H 0.4920 1.0118 0.8662 0.036 Uiso 1 1 calc R . .
C34 C 0.6229(3) 0.9259(3) 0.87274(19) 0.0260(9) Uani 1 1 d . . .
C35 C 0.7209(3) 0.9219(3) 0.84984(19) 0.0249(9) Uani 1 1 d . . .
C36 C 0.5913(4) 0.8513(3) 0.9203(3) 0.0472(10) Uani 1 1 d U . .
C37 C 0.5854(4) 0.7438(3) 0.8869(3) 0.0640(13) Uani 1 1 d U . .
H37A H 0.5318 0.7378 0.8419 0.096 Uiso 1 1 calc R . .
H37B H 0.5635 0.6990 0.9170 0.096 Uiso 1 1 calc R . .
H37C H 0.6572 0.7274 0.8808 0.096 Uiso 1 1 calc R . .
C38 C 0.6765(4) 0.8640(4) 0.9923(3) 0.0628(13) Uani 1 1 d U . .
H38A H 0.7495 0.8529 0.9864 0.094 Uiso 1 1 calc R . .
H38B H 0.6581 0.8168 1.0221 0.094 Uiso 1 1 calc R . .
H38C H 0.6750 0.9305 1.0135 0.094 Uiso 1 1 calc R . .
C39 C 0.4750(3) 0.8683(3) 0.9319(2) 0.0486(11) Uani 1 1 d U . .
H39A H 0.4202 0.8603 0.8875 0.073 Uiso 1 1 calc R . .
H39B H 0.4739 0.9346 0.9535 0.073 Uiso 1 1 calc R . .
H39C H 0.4587 0.8206 0.9621 0.073 Uiso 1 1 calc R . .
C40 C 0.3875(3) 1.1239(3) 0.7623(2) 0.0491(13) Uani 1 1 d . . .
H40A H 0.3843 1.0816 0.7202 0.074 Uiso 1 1 calc R . .
H40B H 0.3396 1.1782 0.7510 0.074 Uiso 1 1 calc R . .
H40C H 0.3636 1.0860 0.7955 0.074 Uiso 1 1 calc R . .
C41 C 0.5073(3) 1.1651(3) 0.7944(2) 0.0292(9) Uani 1 1 d . . .
C42 C 0.5404(4) 1.2275(3) 0.7410(2) 0.0497(12) Uani 1 1 d . . .
H42A H 0.5370 1.1860 0.6986 0.075 Uiso 1 1 calc R . .
H42B H 0.6149 1.2553 0.7602 0.075 Uiso 1 1 calc R . .
H42C H 0.4902 1.2804 0.7307 0.075 Uiso 1 1 calc R . .
C43 C 0.5136(4) 1.2328(3) 0.8610(2) 0.0479(12) Uani 1 1 d . . .
H43A H 0.5890 1.2581 0.8809 0.072 Uiso 1 1 calc R . .
H43B H 0.4895 1.1956 0.8945 0.072 Uiso 1 1 calc R . .
H43C H 0.4662 1.2875 0.8497 0.072 Uiso 1 1 calc R . .
C44 C 0.8088(4) 1.2380(3) 0.6047(2) 0.0519(11) Uani 1 1 d U . .
C45 C 0.8390(5) 1.3458(4) 0.5978(3) 0.0802(15) Uani 1 1 d U . .
H45A H 0.9180 1.3544 0.6047 0.120 Uiso 1 1 calc R . .
H45B H 0.8164 1.3881 0.6327 0.120 Uiso 1 1 calc R . .
H45C H 0.8016 1.3633 0.5518 0.120 Uiso 1 1 calc R . .
C46 C 0.8395(4) 1.1778(4) 0.5433(3) 0.0688(14) Uani 1 1 d U . .
H46A H 0.8219 1.1082 0.5446 0.103 Uiso 1 1 calc R . .
H46B H 0.9177 1.1879 0.5475 0.103 Uiso 1 1 calc R . .
H46C H 0.7979 1.1998 0.4995 0.103 Uiso 1 1 calc R . .
C47 C 0.6831(4) 1.2296(4) 0.5923(3) 0.0725(14) Uani 1 1 d U . .
H47A H 0.6600 1.1617 0.5952 0.109 Uiso 1 1 calc R . .
H47B H 0.6482 1.2495 0.5465 0.109 Uiso 1 1 calc R . .
H47C H 0.6616 1.2721 0.6275 0.109 Uiso 1 1 calc R . .
C48 C 0.6164(3) 0.9064(3) 0.6472(2) 0.0261(9) Uani 1 1 d . . .
C49 C 0.7608(3) 0.8868(3) 0.5604(2) 0.0319(10) Uani 1 1 d . . .
C50 C 0.5418(3) 0.9605(3) 0.6014(2) 0.0355(10) Uani 1 1 d . . .
H50A H 0.5680 1.0048 0.5747 0.043 Uiso 1 1 calc R . .
C51 C 0.5771(3) 0.8425(3) 0.6874(2) 0.0341(10) Uani 1 1 d . . .
H51A H 0.6265 0.8064 0.7187 0.041 Uiso 1 1 calc R . .
C52 C 0.4630(3) 0.8319(3) 0.6809(2) 0.0461(12) Uani 1 1 d . . .
H52A H 0.4362 0.7886 0.7080 0.055 Uiso 1 1 calc R . .
C53 C 0.3898(3) 0.8854(3) 0.6345(2) 0.0435(12) Uani 1 1 d . . .
H53A H 0.3137 0.8776 0.6300 0.052 Uiso 1 1 calc R . .
C54 C 0.4281(3) 0.9492(3) 0.5951(2) 0.0410(11) Uani 1 1 d . . .
H54A H 0.3784 0.9853 0.5640 0.049 Uiso 1 1 calc R . .
C55 C 0.6768(4) 0.8244(3) 0.5144(2) 0.0422(11) Uani 1 1 d . . .
H55A H 0.6170 0.8004 0.5297 0.051 Uiso 1 1 calc R . .
C56 C 0.6830(5) 0.7983(4) 0.4459(3) 0.0612(15) Uani 1 1 d . . .
H56A H 0.6282 0.7554 0.4159 0.073 Uiso 1 1 calc R . .
C57 C 0.7700(5) 0.8357(5) 0.4220(3) 0.0710(17) Uani 1 1 d . . .
H57A H 0.7737 0.8185 0.3761 0.085 Uiso 1 1 calc R . .
C58 C 0.8499(5) 0.8978(4) 0.4663(3) 0.0635(15) Uani 1 1 d . . .
H58A H 0.9080 0.9240 0.4504 0.076 Uiso 1 1 calc R . .
C59 C 0.8455(3) 0.9223(3) 0.5344(2) 0.0448(12) Uani 1 1 d . . .
H59A H 0.9017 0.9642 0.5639 0.054 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P3 2.1180(11) . ?
Co1 C1 2.133(4) . ?
Co1 P1 2.1442(12) . ?
Co1 P4 2.2130(12) . ?
Co1 P2 2.2543(12) . ?
P1 O1 1.675(3) . ?
P1 C8 1.844(4) . ?
P1 C2 1.845(4) . ?
P2 C14 1.831(4) . ?
P2 C15 1.830(4) . ?
P2 C16 1.842(4) . ?
P3 O2 1.672(3) . ?
P3 C49 1.834(4) . ?
P3 C48 1.849(4) . ?
P4 C17 1.843(4) . ?
P4 C18 1.846(4) . ?
P4 C19 1.846(4) . ?
O1 C35 1.390(4) . ?
O2 C20 1.382(4) . ?
C1 C23 1.514(5) . ?
C1 C30 1.517(4) . ?
C1 H1A 0.9800 . ?
C2 C7 1.378(5) . ?
C2 C3 1.390(6) . ?
C3 C4 1.380(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.375(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.373(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.379(6) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C13 1.388(5) . ?
C8 C9 1.388(5) . ?
C9 C10 1.387(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.353(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.381(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.389(6) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C23 1.392(5) . ?
C20 C21 1.409(5) . ?
C21 C22 1.404(5) . ?
C21 C44 1.517(5) . ?
C22 C25 1.375(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.405(5) . ?
C24 C25 1.381(5) . ?
C24 H24A 0.9300 . ?
C25 C28 1.527(5) . ?
C26 C28 1.508(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.530(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.513(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.377(5) . ?
C30 C31 1.405(5) . ?
C31 C32 1.370(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.372(5) . ?
C32 C41 1.539(5) . ?
C33 C34 1.395(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.406(5) . ?
C34 C36 1.535(5) . ?
C36 C37 1.534(6) . ?
C36 C38 1.534(6) . ?
C36 C39 1.541(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.531(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C43 1.523(5) . ?
C41 C42 1.525(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.514(6) . ?
C44 C47 1.519(6) . ?
C44 C46 1.540(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C51 1.374(5) . ?
C48 C50 1.385(5) . ?
C49 C59 1.374(5) . ?
C49 C55 1.402(5) . ?
C50 C54 1.390(5) . ?
C50 H50A 0.9300 . ?
C51 C52 1.395(5) . ?
C51 H51A 0.9300 . ?
C52 C53 1.378(6) . ?
C52 H52A 0.9300 . ?
C53 C54 1.356(6) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C55 C56 1.391(6) . ?
C55 H55A 0.9300 . ?
C56 C57 1.383(7) . ?
C56 H56A 0.9300 . ?
C57 C58 1.358(7) . ?
C57 H57A 0.9300 . ?
C58 C59 1.373(6) . ?
C58 H58A 0.9300 . ?
C59 H59A 0.9300 . ?

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
P3 Co1 C1 82.07(10) . . ?
P3 Co1 P1 130.80(4) . . ?
C1 Co1 P1 81.49(10) . . ?
P3 Co1 P4 94.73(5) . . ?
C1 Co1 P4 175.92(10) . . ?
P1 Co1 P4 98.83(5) . . ?
P3 Co1 P2 117.80(4) . . ?
C1 Co1 P2 89.50(10) . . ?
P1 Co1 P2 108.08(4) . . ?
P4 Co1 P2 94.24(5) . . ?
O1 P1 C8 95.01(15) . . ?
O1 P1 C2 95.44(15) . . ?
C8 P1 C2 99.11(18) . . ?
O1 P1 Co1 117.25(10) . . ?
C8 P1 Co1 115.15(12) . . ?
C2 P1 Co1 128.39(14) . . ?
C14 P2 C15 99.0(2) . . ?
C14 P2 C16 95.95(19) . . ?
C15 P2 C16 97.7(2) . . ?
C14 P2 Co1 119.69(13) . . ?
C15 P2 Co1 117.03(14) . . ?
C16 P2 Co1 122.40(15) . . ?
O2 P3 C49 94.41(16) . . ?
O2 P3 C48 96.56(15) . . ?
C49 P3 C48 98.27(17) . . ?
O2 P3 Co1 118.00(10) . . ?
C49 P3 Co1 120.89(13) . . ?
C48 P3 Co1 122.62(13) . . ?
C17 P4 C18 97.7(2) . . ?
C17 P4 C19 98.0(2) . . ?
C18 P4 C19 99.0(2) . . ?
C17 P4 Co1 120.53(16) . . ?
C18 P4 Co1 119.21(16) . . ?
C19 P4 Co1 117.91(14) . . ?
C35 O1 P1 125.0(2) . . ?
C20 O2 P3 125.7(2) . . ?
C23 C1 C30 111.3(3) . . ?
C23 C1 Co1 114.5(2) . . ?
C30 C1 Co1 114.9(2) . . ?
C23 C1 H1A 105.0 . . ?
C30 C1 H1A 105.0 . . ?
Co1 C1 H1A 105.0 . . ?
C7 C2 C3 118.1(4) . . ?
C7 C2 P1 123.5(3) . . ?
C3 C2 P1 118.1(3) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C7 119.3(5) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C2 C7 C6 121.9(5) . . ?
C2 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
C13 C8 C9 117.7(4) . . ?
C13 C8 P1 119.4(3) . . ?
C9 C8 P1 122.8(3) . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
C11 C12 C13 121.1(4) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C8 C13 C12 120.2(4) . . ?
C8 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
P2 C14 H14A 109.5 . . ?
P2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P2 C15 H15A 109.5 . . ?
P2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P2 C16 H16A 109.5 . . ?
P2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P4 C17 H17A 109.5 . . ?
P4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P4 C18 H18A 109.5 . . ?
P4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P4 C19 H19A 109.5 . . ?
P4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 C23 120.1(3) . . ?
O2 C20 C21 117.8(3) . . ?
C23 C20 C21 122.1(3) . . ?
C22 C21 C20 115.6(4) . . ?
C22 C21 C44 119.8(4) . . ?
C20 C21 C44 124.6(4) . . ?
C25 C22 C21 124.8(4) . . ?
C25 C22 H22A 117.6 . . ?
C21 C22 H22A 117.6 . . ?
C20 C23 C24 118.0(3) . . ?
C20 C23 C1 123.8(3) . . ?
C24 C23 C1 117.8(3) . . ?
C25 C24 C23 122.4(4) . . ?
C25 C24 H24A 118.8 . . ?
C23 C24 H24A 118.8 . . ?
C22 C25 C24 116.9(4) . . ?
C22 C25 C28 122.6(4) . . ?
C24 C25 C28 120.5(4) . . ?
C28 C26 H26A 109.5 . . ?
C28 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C28 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 C29 107.2(4) . . ?
C26 C28 C25 108.7(4) . . ?
C29 C28 C25 112.1(4) . . ?
C26 C28 C27 109.2(4) . . ?
C29 C28 C27 107.8(4) . . ?
C25 C28 C27 111.7(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 117.4(3) . . ?
C35 C30 C1 120.1(3) . . ?
C31 C30 C1 122.3(3) . . ?
C32 C31 C30 122.1(3) . . ?
C32 C31 H31A 119.0 . . ?
C30 C31 H31A 119.0 . . ?
C31 C32 C33 117.8(3) . . ?
C31 C32 C41 122.3(3) . . ?
C33 C32 C41 119.8(3) . . ?
C32 C33 C34 124.3(3) . . ?
C32 C33 H33A 117.9 . . ?
C34 C33 H33A 117.9 . . ?
C33 C34 C35 115.0(3) . . ?
C33 C34 C36 121.5(3) . . ?
C35 C34 C36 123.4(3) . . ?
C30 C35 O1 119.6(3) . . ?
C30 C35 C34 123.4(3) . . ?
O1 C35 C34 116.9(3) . . ?
C37 C36 C34 111.2(4) . . ?
C37 C36 C38 111.0(4) . . ?
C34 C36 C38 108.9(4) . . ?
C37 C36 C39 105.6(3) . . ?
C34 C36 C39 112.0(3) . . ?
C38 C36 C39 108.0(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C42 108.2(3) . . ?
C43 C41 C40 110.0(3) . . ?
C42 C41 C40 107.7(3) . . ?
C43 C41 C32 109.9(3) . . ?
C42 C41 C32 111.9(3) . . ?
C40 C41 C32 109.0(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C21 113.2(4) . . ?
C45 C44 C47 106.6(4) . . ?
C21 C44 C47 111.1(4) . . ?
C45 C44 C46 105.4(4) . . ?
C21 C44 C46 111.9(4) . . ?
C47 C44 C46 108.2(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C51 C48 C50 119.3(4) . . ?
C51 C48 P3 119.7(3) . . ?
C50 C48 P3 121.0(3) . . ?
C59 C49 C55 117.5(4) . . ?
C59 C49 P3 118.8(3) . . ?
C55 C49 P3 123.5(3) . . ?
C48 C50 C54 120.5(4) . . ?
C48 C50 H50A 119.8 . . ?
C54 C50 H50A 119.8 . . ?
C48 C51 C52 119.8(4) . . ?
C48 C51 H51A 120.1 . . ?
C52 C51 H51A 120.1 . . ?
C53 C52 C51 120.1(4) . . ?
C53 C52 H52A 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C54 C53 C52 120.4(4) . . ?
C54 C53 H53A 119.8 . . ?
C52 C53 H53A 119.8 . . ?
C53 C54 C50 119.9(4) . . ?
C53 C54 H54A 120.1 . . ?
C50 C54 H54A 120.1 . . ?
C56 C55 C49 120.0(4) . . ?
C56 C55 H55A 120.0 . . ?
C49 C55 H55A 120.0 . . ?
C57 C56 C55 120.4(5) . . ?
C57 C56 H56A 119.8 . . ?
C55 C56 H56A 119.8 . . ?
C58 C57 C56 119.4(5) . . ?
C58 C57 H57A 120.3 . . ?
C56 C57 H57A 120.3 . . ?
C57 C58 C59 120.5(5) . . ?
C57 C58 H58A 119.8 . . ?
C59 C58 H58A 119.8 . . ?
C58 C59 C49 122.2(5) . . ?
C58 C59 H59A 118.9 . . ?
C49 C59 H59A 118.9 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.071

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.002 0.500 0.509 669.4 48.9
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_t
_database_code_depnum_ccdc_archive 'CCDC 980723'
_audit_update_record             
;
2014-01-09 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H70 Fe I O2 P3'
_chemical_formula_weight         1050.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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

_cell_length_a                   16.196(3)
_cell_length_b                   12.997(3)
_cell_length_c                   30.608(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.19(3)
_cell_angle_gamma                90.00
_cell_volume                     6392(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2184
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31275
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_sigmaI/netI    0.1171
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11240
_reflns_number_gt                4591
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1575P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11240
_refine_ls_number_parameters     631
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.1927
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.3013
_refine_ls_wR_factor_gt          0.2272
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5897(6) 0.0439(7) 0.1226(3) 0.070(2) Uani 1 1 d . . .
C2 C 0.6252(6) 0.0957(8) 0.0897(3) 0.086(3) Uani 1 1 d . . .
H2 H 0.6018 0.1565 0.0778 0.104 Uiso 1 1 calc R . .
C3 C 0.6967(7) 0.0545(10) 0.0748(4) 0.102(4) Uani 1 1 d . . .
H3 H 0.7220 0.0880 0.0531 0.122 Uiso 1 1 calc R . .
C4 C 0.7290(7) -0.0378(11) 0.0930(4) 0.100(4) Uani 1 1 d . . .
H4 H 0.7767 -0.0650 0.0834 0.120 Uiso 1 1 calc R . .
C5 C 0.6934(7) -0.0882(9) 0.1239(4) 0.095(3) Uani 1 1 d . . .
H5 H 0.7151 -0.1508 0.1347 0.114 Uiso 1 1 calc R . .
C6 C 0.6250(6) -0.0473(8) 0.1396(3) 0.079(3) Uani 1 1 d . . .
H6 H 0.6019 -0.0810 0.1620 0.094 Uiso 1 1 calc R . .
C7 C 0.4176(6) 0.0058(7) 0.1281(3) 0.065(2) Uani 1 1 d . . .
C8 C 0.4220(7) -0.0655(7) 0.0948(3) 0.082(3) Uani 1 1 d . . .
H8 H 0.4697 -0.0670 0.0808 0.099 Uiso 1 1 calc R . .
C9 C 0.3605(8) -0.1330(9) 0.0818(4) 0.113(4) Uani 1 1 d . . .
H9 H 0.3662 -0.1806 0.0597 0.136 Uiso 1 1 calc R . .
C10 C 0.2894(9) -0.1300(10) 0.1019(5) 0.126(4) Uani 1 1 d . . .
H10 H 0.2462 -0.1757 0.0933 0.151 Uiso 1 1 calc R . .
C11 C 0.2817(7) -0.0599(10) 0.1346(5) 0.112(4) Uani 1 1 d . . .
H11 H 0.2331 -0.0568 0.1478 0.134 Uiso 1 1 calc R . .
C12 C 0.3472(7) 0.0063(8) 0.1477(3) 0.087(3) Uani 1 1 d . . .
H12 H 0.3427 0.0522 0.1706 0.104 Uiso 1 1 calc R . .
C13 C 0.5092(7) 0.1815(8) 0.3321(3) 0.084(3) Uani 1 1 d . . .
C14 C 0.5847(9) 0.1351(10) 0.3405(4) 0.125(4) Uani 1 1 d . . .
H14 H 0.6090 0.1061 0.3174 0.150 Uiso 1 1 calc R . .
C15 C 0.6261(11) 0.1306(14) 0.3829(5) 0.173(7) Uani 1 1 d . . .
H15 H 0.6798 0.1042 0.3875 0.207 Uiso 1 1 calc R . .
C16 C 0.5908(12) 0.1629(15) 0.4170(5) 0.161(6) Uani 1 1 d . . .
H16 H 0.6177 0.1532 0.4454 0.193 Uiso 1 1 calc R . .
C17 C 0.5155(12) 0.2104(13) 0.4108(4) 0.149(6) Uani 1 1 d . . .
H17 H 0.4927 0.2368 0.4348 0.179 Uiso 1 1 calc R . .
C18 C 0.4720(8) 0.2200(10) 0.3685(3) 0.111(4) Uani 1 1 d . . .
H18 H 0.4198 0.2509 0.3643 0.133 Uiso 1 1 calc R . .
C19 C 0.3254(8) 0.0715(11) 0.2809(4) 0.116(4) Uani 1 1 d . . .
H19 H 0.3628 0.0189 0.2771 0.139 Uiso 1 1 calc R . .
C20 C 0.3514(7) 0.1699(9) 0.2821(3) 0.080(3) Uani 1 1 d . . .
C21 C 0.2928(8) 0.2425(11) 0.2849(4) 0.113(4) Uani 1 1 d . . .
H21 H 0.3076 0.3114 0.2838 0.135 Uiso 1 1 calc R . .
C22 C 0.2083(8) 0.2167(15) 0.2896(4) 0.129(5) Uani 1 1 d . . .
H22 H 0.1694 0.2677 0.2931 0.155 Uiso 1 1 calc R . .
C23 C 0.1876(10) 0.1208(17) 0.2889(5) 0.134(5) Uani 1 1 d . . .
H23 H 0.1325 0.1033 0.2910 0.161 Uiso 1 1 calc R . .
C24 C 0.2417(11) 0.0472(14) 0.2854(6) 0.156(6) Uani 1 1 d . . .
H24 H 0.2251 -0.0212 0.2859 0.187 Uiso 1 1 calc R . .
C25 C 0.4130(5) 0.2590(6) 0.1887(2) 0.058(2) Uani 1 1 d . . .
H25 H 0.3698 0.2558 0.2084 0.070 Uiso 1 1 calc R . .
C26 C 0.3662(5) 0.2619(6) 0.1429(2) 0.059(2) Uani 1 1 d . . .
C27 C 0.2845(6) 0.2973(7) 0.1372(3) 0.075(2) Uani 1 1 d . . .
H27 H 0.2602 0.3126 0.1624 0.091 Uiso 1 1 calc R . .
C28 C 0.2370(6) 0.3116(8) 0.0972(3) 0.079(3) Uani 1 1 d . . .
C29 C 0.2749(6) 0.2923(7) 0.0606(3) 0.075(3) Uani 1 1 d . . .
H29 H 0.2453 0.3057 0.0332 0.090 Uiso 1 1 calc R . .
C30 C 0.3570(6) 0.2530(6) 0.0623(3) 0.072(2) Uani 1 1 d . . .
C31 C 0.3990(5) 0.2376(6) 0.1047(3) 0.060(2) Uani 1 1 d . . .
C32 C 0.3967(7) 0.2363(8) 0.0197(3) 0.083(3) Uani 1 1 d . . .
C33 C 0.4201(7) 0.1220(7) 0.0139(3) 0.094(3) Uani 1 1 d . . .
H33A H 0.4613 0.1017 0.0377 0.141 Uiso 1 1 calc R . .
H33B H 0.4420 0.1135 -0.0136 0.141 Uiso 1 1 calc R . .
H33C H 0.3714 0.0799 0.0141 0.141 Uiso 1 1 calc R . .
C34 C 0.4739(7) 0.3051(8) 0.0203(3) 0.100(3) Uani 1 1 d . . .
H34A H 0.4571 0.3759 0.0185 0.151 Uiso 1 1 calc R . .
H34B H 0.5026 0.2884 -0.0044 0.151 Uiso 1 1 calc R . .
H34C H 0.5103 0.2939 0.0471 0.151 Uiso 1 1 calc R . .
C35 C 0.3365(7) 0.2637(8) -0.0217(3) 0.097(3) Uani 1 1 d . . .
H35A H 0.2835 0.2321 -0.0199 0.146 Uiso 1 1 calc R . .
H35B H 0.3588 0.2390 -0.0474 0.146 Uiso 1 1 calc R . .
H35C H 0.3299 0.3370 -0.0235 0.146 Uiso 1 1 calc R . .
C37 C 0.4738(5) 0.3925(7) 0.2441(3) 0.065(2) Uani 1 1 d . . .
C38 C 0.4601(5) 0.3582(6) 0.2009(2) 0.057(2) Uani 1 1 d . . .
C39 C 0.4884(5) 0.4202(7) 0.1694(3) 0.061(2) Uani 1 1 d . . .
H39 H 0.4813 0.3978 0.1403 0.073 Uiso 1 1 calc R . .
C40 C 0.5267(5) 0.5137(7) 0.1788(3) 0.065(2) Uani 1 1 d . . .
C41 C 0.5546(6) 0.5801(7) 0.1428(3) 0.079(3) Uani 1 1 d . . .
C42 C 0.5341(5) 0.5450(7) 0.2217(3) 0.068(2) Uani 1 1 d . . .
H42 H 0.5586 0.6086 0.2287 0.081 Uiso 1 1 calc R . .
C43 C 0.5075(5) 0.4882(7) 0.2556(3) 0.062(2) Uani 1 1 d . . .
C44 C 0.4260(7) 0.5256(8) 0.3201(3) 0.099(3) Uani 1 1 d . . .
H44A H 0.3850 0.5565 0.2987 0.149 Uiso 1 1 calc R . .
H44B H 0.4277 0.5619 0.3475 0.149 Uiso 1 1 calc R . .
H44C H 0.4117 0.4550 0.3243 0.149 Uiso 1 1 calc R . .
C45 C 0.5756(7) 0.4724(10) 0.3352(3) 0.118(4) Uani 1 1 d . . .
H45A H 0.5536 0.4060 0.3412 0.177 Uiso 1 1 calc R . .
H45B H 0.5873 0.5101 0.3622 0.177 Uiso 1 1 calc R . .
H45C H 0.6260 0.4639 0.3221 0.177 Uiso 1 1 calc R . .
C46 C 0.5389(7) 0.6484(8) 0.3057(4) 0.103(3) Uani 1 1 d . . .
H46A H 0.5935 0.6550 0.2968 0.155 Uiso 1 1 calc R . .
H46B H 0.5397 0.6735 0.3352 0.155 Uiso 1 1 calc R . .
H46C H 0.5000 0.6879 0.2862 0.155 Uiso 1 1 calc R . .
C47 C 0.5120(6) 0.5313(8) 0.3036(3) 0.082(3) Uani 1 1 d . . .
C48 C 0.7212(7) 0.1064(10) 0.2321(4) 0.119(4) Uani 1 1 d . . .
H48A H 0.7762 0.1350 0.2345 0.179 Uiso 1 1 calc R . .
H48B H 0.7139 0.0585 0.2080 0.179 Uiso 1 1 calc R . .
H48C H 0.7138 0.0713 0.2589 0.179 Uiso 1 1 calc R . .
C49 C 0.6799(7) 0.2998(9) 0.2659(4) 0.116(4) Uani 1 1 d . . .
H49A H 0.6667 0.2737 0.2935 0.174 Uiso 1 1 calc R . .
H49B H 0.6528 0.3648 0.2598 0.174 Uiso 1 1 calc R . .
H49C H 0.7391 0.3087 0.2673 0.174 Uiso 1 1 calc R . .
C50 C 0.6815(7) 0.2731(9) 0.1748(4) 0.109(4) Uani 1 1 d . . .
H50A H 0.7410 0.2796 0.1799 0.164 Uiso 1 1 calc R . .
H50B H 0.6569 0.3402 0.1711 0.164 Uiso 1 1 calc R . .
H50C H 0.6660 0.2329 0.1488 0.164 Uiso 1 1 calc R . .
C51 C 0.1491(8) 0.3513(13) 0.0931(4) 0.130(5) Uani 1 1 d . . .
C52 C 0.140(3) 0.446(3) 0.0547(9) 0.190(7) Uani 0.30 1 d PDU . .
H52A H 0.1478 0.4209 0.0259 0.285 Uiso 0.30 1 d PR . .
H52B H 0.0868 0.4780 0.0536 0.285 Uiso 0.30 1 d PR . .
H52C H 0.1830 0.4954 0.0640 0.285 Uiso 0.30 1 d PR . .
C52A C 0.1615(12) 0.4811(17) 0.1010(7) 0.191(7) Uani 0.70 1 d PDU . .
H52D H 0.1809 0.5129 0.0759 0.286 Uiso 0.70 1 d PR . .
H52F H 0.1092 0.5110 0.1058 0.286 Uiso 0.70 1 d PR . .
H52G H 0.2014 0.4918 0.1265 0.286 Uiso 0.70 1 d PR . .
C53 C 0.129(3) 0.429(3) 0.1395(10) 0.187(7) Uani 0.30 1 d PDU . .
H53A H 0.1098 0.3873 0.1619 0.281 Uiso 0.30 1 d PR . .
H52H H 0.1804 0.4618 0.1510 0.281 Uiso 0.30 1 d PR . .
H52I H 0.0882 0.4810 0.1303 0.281 Uiso 0.30 1 d PR . .
C53A C 0.1016(12) 0.323(2) 0.1314(6) 0.182(7) Uani 0.70 1 d PDU . .
H53D H 0.0799 0.2542 0.1288 0.273 Uiso 0.70 1 d PR . .
H53B H 0.1393 0.3289 0.1581 0.273 Uiso 0.70 1 d PR . .
H53C H 0.0565 0.3707 0.1321 0.273 Uiso 0.70 1 d PR . .
C54 C 0.090(3) 0.267(2) 0.0865(10) 0.186(7) Uani 0.30 1 d PDU . .
H54A H 0.1004 0.2255 0.0616 0.279 Uiso 0.30 1 d PR . .
H53E H 0.0950 0.2242 0.1124 0.279 Uiso 0.30 1 d PR . .
H54B H 0.0354 0.2953 0.0813 0.279 Uiso 0.30 1 d PR . .
C54A C 0.1022(12) 0.343(2) 0.0500(5) 0.188(7) Uani 0.70 1 d PDU . .
H54D H 0.1260 0.2919 0.0325 0.282 Uiso 0.70 1 d PR . .
H54C H 0.0449 0.3262 0.0517 0.282 Uiso 0.70 1 d PR . .
H52E H 0.1057 0.4092 0.0366 0.282 Uiso 0.70 1 d PR . .
C55 C 0.5496(13) 0.5258(13) 0.0969(5) 0.128(4) Uani 0.70 1 d PDU . .
H55A H 0.4938 0.5279 0.0820 0.192 Uiso 0.70 1 d PR . .
H55B H 0.5863 0.5601 0.0794 0.192 Uiso 0.70 1 d PR . .
H55C H 0.5668 0.4556 0.1015 0.192 Uiso 0.70 1 d PR . .
C55A C 0.6330(17) 0.522(2) 0.1236(9) 0.130(4) Uani 0.30 1 d PDU . .
H55F H 0.6460 0.4581 0.1383 0.195 Uiso 0.30 1 d PR . .
H55D H 0.6189 0.5104 0.0926 0.195 Uiso 0.30 1 d PR . .
H55G H 0.6804 0.5672 0.1283 0.195 Uiso 0.30 1 d PR . .
C56 C 0.6462(12) 0.6093(15) 0.1559(6) 0.131(4) Uani 0.70 1 d PDU . .
H56A H 0.6501 0.6636 0.1773 0.196 Uiso 0.70 1 d PR . .
H55H H 0.6764 0.5503 0.1682 0.196 Uiso 0.70 1 d PR . .
H55I H 0.6695 0.6319 0.1302 0.196 Uiso 0.70 1 d PR . .
C56A C 0.5850(14) 0.692(2) 0.1640(10) 0.132(4) Uani 0.30 1 d PDU . .
H56C H 0.5395 0.7252 0.1758 0.198 Uiso 0.30 1 d PR . .
H56B H 0.6308 0.6844 0.1869 0.198 Uiso 0.30 1 d PR . .
H56D H 0.6021 0.7341 0.1409 0.198 Uiso 0.30 1 d PR . .
C57 C 0.5019(13) 0.6821(14) 0.1366(6) 0.133(4) Uani 0.70 1 d PDU . .
H57A H 0.4605 0.6812 0.1565 0.199 Uiso 0.70 1 d PR . .
H56E H 0.5368 0.7415 0.1425 0.199 Uiso 0.70 1 d PR . .
H57B H 0.4753 0.6847 0.1068 0.199 Uiso 0.70 1 d PR . .
C57A C 0.4781(17) 0.590(2) 0.1080(10) 0.132(4) Uani 0.30 1 d PDU . .
H57C H 0.4321 0.6216 0.1199 0.198 Uiso 0.30 1 d PR . .
H57D H 0.4940 0.6322 0.0846 0.198 Uiso 0.30 1 d PR . .
H55E H 0.4618 0.5233 0.0966 0.198 Uiso 0.30 1 d PR . .
Fe1 Fe 0.50178(8) 0.14967(9) 0.21348(4) 0.0653(4) Uani 1 1 d . . .
I1 I 0.52095(6) -0.04504(6) 0.24369(3) 0.1156(4) Uani 1 1 d . . .
O1 O 0.4782(4) 0.1932(4) 0.10770(16) 0.0637(15) Uani 1 1 d . . .
O2 O 0.4506(3) 0.3282(4) 0.27798(16) 0.0698(16) Uani 1 1 d . . .
P1 P 0.49903(15) 0.09885(18) 0.14496(7) 0.0642(6) Uani 1 1 d . . .
P2 P 0.45836(15) 0.20287(19) 0.27635(7) 0.0685(7) Uani 1 1 d . . .
P3 P 0.64453(15) 0.2094(2) 0.22228(8) 0.0759(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.389(12) . ?
C1 C2 1.394(12) . ?
C1 P1 1.840(9) . ?
C2 C3 1.403(14) . ?
C3 C4 1.397(14) . ?
C4 C5 1.339(15) . ?
C5 C6 1.370(13) . ?
C7 C12 1.354(12) . ?
C7 C8 1.385(12) . ?
C7 P1 1.816(9) . ?
C8 C9 1.350(13) . ?
C9 C10 1.373(16) . ?
C10 C11 1.371(16) . ?
C11 C12 1.386(14) . ?
C13 C14 1.359(14) . ?
C13 C18 1.422(13) . ?
C13 P2 1.822(9) . ?
C14 C15 1.386(16) . ?
C15 C16 1.318(19) . ?
C16 C17 1.359(19) . ?
C17 C18 1.398(17) . ?
C19 C20 1.346(13) . ?
C19 C24 1.415(19) . ?
C20 C21 1.349(14) . ?
C20 P2 1.814(10) . ?
C21 C22 1.433(15) . ?
C22 C23 1.290(18) . ?
C23 C24 1.311(19) . ?
C25 C26 1.508(11) . ?
C25 C38 1.520(11) . ?
C25 Fe1 2.095(8) . ?
C26 C31 1.381(10) . ?
C26 C27 1.391(12) . ?
C27 C28 1.375(12) . ?
C28 C29 1.365(11) . ?
C28 C51 1.505(14) . ?
C29 C30 1.419(12) . ?
C30 C31 1.401(11) . ?
C30 C32 1.539(12) . ?
C31 O1 1.399(9) . ?
C32 C34 1.536(13) . ?
C32 C35 1.541(13) . ?
C32 C33 1.548(13) . ?
C37 C38 1.386(11) . ?
C37 C43 1.387(12) . ?
C37 O2 1.419(9) . ?
C38 C39 1.378(10) . ?
C39 C40 1.379(11) . ?
C40 C42 1.367(11) . ?
C40 C41 1.513(12) . ?
C41 C56 1.53(2) . ?
C41 C57A 1.54(3) . ?
C41 C55 1.563(19) . ?
C41 C57 1.58(2) . ?
C41 C55A 1.64(3) . ?
C41 C56A 1.65(3) . ?
C42 C43 1.384(12) . ?
C43 C47 1.566(12) . ?
C44 C47 1.541(13) . ?
C45 C47 1.529(14) . ?
C46 C47 1.583(13) . ?
C48 P3 1.825(11) . ?
C49 P3 1.816(10) . ?
C50 P3 1.836(10) . ?
C51 C54A 1.443(18) . ?
C51 C54 1.45(3) . ?
C51 C53A 1.525(18) . ?
C51 C52 1.70(3) . ?
C51 C52A 1.71(2) . ?
C51 C53 1.81(3) . ?
C52 C54A 1.477(19) . ?
C52 C52A 1.487(19) . ?
C52A C53 1.507(19) . ?
C53 C53A 1.46(2) . ?
C53A C54 1.55(2) . ?
C54 C54A 1.524(19) . ?
C55 C55A 1.490(10) . ?
C55 C57A 1.501(10) . ?
C55A C56 1.498(10) . ?
C56 C56A 1.508(10) . ?
C56A C57 1.499(10) . ?
C57 C57A 1.504(10) . ?
Fe1 P1 2.194(2) . ?
Fe1 P2 2.239(2) . ?
Fe1 P3 2.422(3) . ?
Fe1 I1 2.6987(15) . ?
O1 P1 1.680(6) . ?
O2 P2 1.635(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.7(9) . . ?
C6 C1 P1 120.1(7) . . ?
C2 C1 P1 120.2(8) . . ?
C1 C2 C3 118.9(10) . . ?
C4 C3 C2 118.8(10) . . ?
C5 C4 C3 122.0(11) . . ?
C4 C5 C6 119.8(11) . . ?
C5 C6 C1 120.8(10) . . ?
C12 C7 C8 117.0(9) . . ?
C12 C7 P1 119.5(7) . . ?
C8 C7 P1 123.5(7) . . ?
C9 C8 C7 123.2(10) . . ?
C8 C9 C10 118.6(11) . . ?
C11 C10 C9 120.3(11) . . ?
C10 C11 C12 119.2(11) . . ?
C7 C12 C11 121.6(10) . . ?
C14 C13 C18 117.9(10) . . ?
C14 C13 P2 122.3(8) . . ?
C18 C13 P2 119.7(9) . . ?
C13 C14 C15 120.8(13) . . ?
C16 C15 C14 121.5(15) . . ?
C15 C16 C17 120.3(14) . . ?
C16 C17 C18 120.6(14) . . ?
C17 C18 C13 118.7(13) . . ?
C20 C19 C24 120.7(14) . . ?
C19 C20 C21 116.5(11) . . ?
C19 C20 P2 121.4(10) . . ?
C21 C20 P2 122.0(9) . . ?
C20 C21 C22 122.1(13) . . ?
C23 C22 C21 118.3(15) . . ?
C22 C23 C24 122.1(16) . . ?
C23 C24 C19 120.3(15) . . ?
C26 C25 C38 112.6(6) . . ?
C26 C25 Fe1 126.6(6) . . ?
C38 C25 Fe1 100.7(5) . . ?
C31 C26 C27 115.5(8) . . ?
C31 C26 C25 125.4(8) . . ?
C27 C26 C25 119.0(7) . . ?
C28 C27 C26 125.0(8) . . ?
C29 C28 C27 116.5(9) . . ?
C29 C28 C51 120.9(9) . . ?
C27 C28 C51 122.6(9) . . ?
C28 C29 C30 123.5(8) . . ?
C31 C30 C29 115.4(8) . . ?
C31 C30 C32 123.8(9) . . ?
C29 C30 C32 120.6(8) . . ?
C26 C31 O1 119.0(7) . . ?
C26 C31 C30 123.9(8) . . ?
O1 C31 C30 117.1(7) . . ?
C34 C32 C30 109.5(8) . . ?
C34 C32 C35 107.8(8) . . ?
C30 C32 C35 112.0(9) . . ?
C34 C32 C33 110.5(9) . . ?
C30 C32 C33 111.5(7) . . ?
C35 C32 C33 105.4(8) . . ?
C38 C37 C43 122.9(8) . . ?
C38 C37 O2 118.9(8) . . ?
C43 C37 O2 118.2(7) . . ?
C39 C38 C37 116.8(8) . . ?
C39 C38 C25 121.6(7) . . ?
C37 C38 C25 121.5(7) . . ?
C38 C39 C40 123.4(8) . . ?
C42 C40 C39 116.5(8) . . ?
C42 C40 C41 122.2(8) . . ?
C39 C40 C41 121.2(8) . . ?
C40 C41 C56 108.4(9) . . ?
C40 C41 C57A 105.4(14) . . ?
C56 C41 C57A 146.2(15) . . ?
C40 C41 C55 114.2(9) . . ?
C56 C41 C55 106.7(11) . . ?
C57A C41 C55 57.9(7) . . ?
C40 C41 C57 111.0(9) . . ?
C56 C41 C57 108.3(11) . . ?
C57A C41 C57 57.8(7) . . ?
C55 C41 C57 107.8(11) . . ?
C40 C41 C55A 108.3(13) . . ?
C56 C41 C55A 56.1(7) . . ?
C57A C41 C55A 112.6(11) . . ?
C55 C41 C55A 55.3(7) . . ?
C57 C41 C55A 140.6(14) . . ?
C40 C41 C56A 108.6(14) . . ?
C56 C41 C56A 56.4(7) . . ?
C57A C41 C56A 111.9(11) . . ?
C55 C41 C56A 137.2(14) . . ?
C57 C41 C56A 55.4(7) . . ?
C55A C41 C56A 109.8(11) . . ?
C40 C42 C43 124.3(8) . . ?
C42 C43 C37 115.9(7) . . ?
C42 C43 C47 122.0(8) . . ?
C37 C43 C47 122.0(8) . . ?
C45 C47 C44 109.6(9) . . ?
C45 C47 C43 111.2(8) . . ?
C44 C47 C43 110.7(7) . . ?
C45 C47 C46 107.2(9) . . ?
C44 C47 C46 106.9(8) . . ?
C43 C47 C46 111.1(8) . . ?
C54A C51 C54 63.5(11) . . ?
C54A C51 C28 115.6(12) . . ?
C54 C51 C28 110(2) . . ?
C54A C51 C53A 115.3(12) . . ?
C54 C51 C53A 62.6(11) . . ?
C28 C51 C53A 114.6(11) . . ?
C54A C51 C52 55.4(9) . . ?
C54 C51 C52 117.2(17) . . ?
C28 C51 C52 107.5(19) . . ?
C53A C51 C52 134.6(19) . . ?
C54A C51 C52A 104.1(12) . . ?
C54 C51 C52A 146(2) . . ?
C28 C51 C52A 103.5(12) . . ?
C53A C51 C52A 101.1(11) . . ?
C52 C51 C52A 51.7(9) . . ?
C54A C51 C53 129.6(19) . . ?
C54 C51 C53 110.9(17) . . ?
C28 C51 C53 112.9(18) . . ?
C53A C51 C53 51.3(8) . . ?
C52 C51 C53 97.5(17) . . ?
C52A C51 C53 50.7(8) . . ?
C54A C52 C52A 114.5(17) . . ?
C54A C52 C51 53.6(12) . . ?
C52A C52 C51 64.6(13) . . ?
C52 C52A C53 123.2(16) . . ?
C52 C52A C51 63.6(12) . . ?
C53 C52A C51 67.9(11) . . ?
C53A C53 C52A 114.7(17) . . ?
C53A C53 C51 54.4(11) . . ?
C52A C53 C51 61.4(12) . . ?
C53 C53A C51 74.3(13) . . ?
C53 C53A C54 126.6(14) . . ?
C51 C53A C54 56.4(14) . . ?
C51 C54 C54A 57.9(12) . . ?
C51 C54 C53A 61.0(13) . . ?
C54A C54 C53A 109.4(16) . . ?
C51 C54A C52 71.0(14) . . ?
C51 C54A C54 58.6(14) . . ?
C52 C54A C54 127.5(15) . . ?
C55A C55 C57A 124(2) . . ?
C55A C55 C41 65.1(14) . . ?
C57A C55 C41 60.1(14) . . ?
C55 C55A C56 113(2) . . ?
C55 C55A C41 59.6(12) . . ?
C56 C55A C41 58.3(12) . . ?
C55A C56 C56A 127(2) . . ?
C55A C56 C41 65.6(15) . . ?
C56A C56 C41 65.6(15) . . ?
C57 C56A C56 114(2) . . ?
C57 C56A C41 59.8(13) . . ?
C56 C56A C41 58.0(12) . . ?
C56A C57 C57A 123(2) . . ?
C56A C57 C41 64.8(15) . . ?
C57A C57 C41 59.8(14) . . ?
C55 C57A C57 115(2) . . ?
C55 C57A C41 61.9(13) . . ?
C57 C57A C41 62.4(13) . . ?
C25 Fe1 P1 85.8(2) . . ?
C25 Fe1 P2 80.0(2) . . ?
P1 Fe1 P2 160.64(11) . . ?
C25 Fe1 P3 115.2(2) . . ?
P1 Fe1 P3 96.17(9) . . ?
P2 Fe1 P3 101.76(10) . . ?
C25 Fe1 I1 143.6(2) . . ?
P1 Fe1 I1 91.89(8) . . ?
P2 Fe1 I1 91.73(8) . . ?
P3 Fe1 I1 101.25(8) . . ?
C31 O1 P1 116.8(5) . . ?
C37 O2 P2 122.4(5) . . ?
O1 P1 C7 102.5(3) . . ?
O1 P1 C1 97.6(4) . . ?
C7 P1 C1 102.8(4) . . ?
O1 P1 Fe1 114.1(2) . . ?
C7 P1 Fe1 113.5(3) . . ?
C1 P1 Fe1 123.4(3) . . ?
O2 P2 C20 98.9(4) . . ?
O2 P2 C13 98.7(4) . . ?
C20 P2 C13 101.4(4) . . ?
O2 P2 Fe1 111.5(2) . . ?
C20 P2 Fe1 114.6(3) . . ?
C13 P2 Fe1 127.2(4) . . ?
C49 P3 C48 102.0(6) . . ?
C49 P3 C50 100.6(6) . . ?
C48 P3 C50 100.3(6) . . ?
C49 P3 Fe1 119.9(4) . . ?
C48 P3 Fe1 113.8(4) . . ?
C50 P3 Fe1 117.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.116

# SQUEEZE RESULTS (APPEND TO CIF) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 656 246 ' '
2 0.500 -0.500 0.500 656 246 ' '
_platon_squeeze_details          
; 
;


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

data_D:\1alle\2013Li38\abskorr\2013-Li38
_database_code_depnum_ccdc_archive 'CCDC 980724'
_audit_update_record             
;
2014-01-09 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H80 Ni O2 P4'
_chemical_formula_sum            'C59 H80 Ni O2 P4'
_chemical_formula_weight         1003.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2600(5)
_cell_length_b                   14.5978(6)
_cell_length_c                   15.3049(7)
_cell_angle_alpha                96.364(3)
_cell_angle_beta                 92.785(3)
_cell_angle_gamma                118.212(3)
_cell_volume                     2771.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    16881
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      26.00

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.505
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9013
_exptl_absorpt_correction_T_max  0.9638
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0910
0 0 -1 0.0070
0 1 0 0.1430
0 -1 0 0.1200
-1 1 0 0.0540
1 -1 0 0.0160

_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 294 frames, detector distance = 130 mm
;

_diffrn_reflns_number            23118
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.163
_diffrn_reflns_theta_max         25.688
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10325
_reflns_number_gt                6617
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0327P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10325
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_restrained_S_all      0.939
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.34190(3) 0.57771(3) 0.27500(2) 0.01538(9) Uani 1 1 d . . . . .
P1 P 0.19763(6) 0.45699(5) 0.19615(5) 0.01521(16) Uani 1 1 d . . . . .
P2 P 0.42872(6) 0.72912(5) 0.23206(5) 0.01600(16) Uani 1 1 d . . . . .
P3 P 0.29707(6) 0.60320(6) 0.40717(5) 0.01903(17) Uani 1 1 d . . . . .
P4 P 0.46318(6) 0.52561(6) 0.28031(6) 0.02522(19) Uani 1 1 d . . . . .
O1 O 0.08108(14) 0.46058(14) 0.17961(13) 0.0173(4) Uani 1 1 d . . . . .
O2 O 0.39211(15) 0.82032(14) 0.26467(12) 0.0174(4) Uani 1 1 d . . . . .
C1 C 0.1443(2) 0.3275(2) 0.23385(19) 0.0192(6) Uani 1 1 d . . . . .
C2 C 0.1865(2) 0.3202(2) 0.3148(2) 0.0252(7) Uani 1 1 d . . . . .
H2 H 0.2422 0.3821 0.3494 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1498(3) 0.2254(2) 0.3465(2) 0.0338(8) Uani 1 1 d . . . . .
H3 H 0.1802 0.2224 0.4020 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0688(3) 0.1354(3) 0.2969(2) 0.0404(9) Uani 1 1 d . . . . .
H4 H 0.0428 0.0698 0.3179 0.048 Uiso 1 1 calc R U . . .
C5 C 0.0259(3) 0.1413(2) 0.2164(2) 0.0396(9) Uani 1 1 d . . . . .
H5 H -0.0306 0.0793 0.1826 0.048 Uiso 1 1 calc R U . . .
C6 C 0.0634(2) 0.2353(2) 0.1841(2) 0.0276(7) Uani 1 1 d . . . . .
H6 H 0.0339 0.2373 0.1278 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1938(2) 0.4110(2) 0.07824(19) 0.0181(6) Uani 1 1 d . . . . .
C8 C 0.1330(2) 0.4214(2) 0.01005(19) 0.0235(7) Uani 1 1 d . . . . .
H8 H 0.0889 0.4524 0.0235 0.028 Uiso 1 1 calc R U . . .
C9 C 0.1363(3) 0.3872(2) -0.0769(2) 0.0336(8) Uani 1 1 d . . . . .
H9 H 0.0939 0.3945 -0.1227 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2002(3) 0.3428(3) -0.0984(2) 0.0382(9) Uani 1 1 d . . . . .
H10 H 0.2023 0.3199 -0.1585 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2606(3) 0.3318(2) -0.0319(2) 0.0354(8) Uani 1 1 d . . . . .
H11 H 0.3046 0.3010 -0.0460 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2577(3) 0.3655(2) 0.0557(2) 0.0273(7) Uani 1 1 d . . . . .
H12 H 0.2999 0.3574 0.1011 0.033 Uiso 1 1 calc R U . . .
C13 C 0.0541(2) 0.5322(2) 0.22243(18) 0.0157(6) Uani 1 1 d . . . . .
C14 C 0.1163(2) 0.6398(2) 0.21750(18) 0.0159(6) Uani 1 1 d . . . . .
C15 C 0.0945(2) 0.7106(2) 0.26902(18) 0.0177(6) Uani 1 1 d . . . . .
H15 H 0.1390 0.7838 0.2690 0.021 Uiso 1 1 calc R U . . .
C16 C 0.0112(2) 0.6788(2) 0.32000(19) 0.0194(6) Uani 1 1 d . . . . .
C17 C -0.0580(2) 0.5711(2) 0.31224(19) 0.0215(6) Uani 1 1 d . . . . .
H17 H -0.1197 0.5478 0.3429 0.026 Uiso 1 1 calc R U . . .
C18 C -0.0412(2) 0.4958(2) 0.26169(19) 0.0183(6) Uani 1 1 d . . . . .
C19 C 0.1952(2) 0.67520(19) 0.14945(18) 0.0156(6) Uani 1 1 d . . . . .
H19A H 0.2489 0.6515 0.1599 0.019 Uiso 1 1 calc R U . . .
H19B H 0.1565 0.6417 0.0896 0.019 Uiso 1 1 calc R U . . .
C20 C 0.2522(2) 0.7931(2) 0.15322(18) 0.0143(6) Uani 1 1 d . . . . .
C21 C 0.3404(2) 0.8606(2) 0.21467(17) 0.0145(6) Uani 1 1 d . . . . .
C22 C 0.3751(2) 0.9690(2) 0.23101(19) 0.0174(6) Uani 1 1 d . . . . .
C23 C 0.3220(2) 1.0064(2) 0.17879(19) 0.0208(6) Uani 1 1 d . . . . .
H23 H 0.3439 1.0795 0.1889 0.025 Uiso 1 1 calc R U . . .
C24 C 0.2386(2) 0.9425(2) 0.1125(2) 0.0222(7) Uani 1 1 d . . . . .
C25 C 0.2056(2) 0.8361(2) 0.10188(19) 0.0201(6) Uani 1 1 d . . . . .
H25 H 0.1484 0.7906 0.0574 0.024 Uiso 1 1 calc R U . . .
C26 C -0.0064(3) 0.7579(2) 0.3828(2) 0.0294(7) Uani 1 1 d . . . . .
C27 C 0.0361(5) 0.8626(3) 0.3499(4) 0.095(2) Uani 1 1 d . . . . .
H27A H 0.0057 0.8516 0.2884 0.114 Uiso 1 1 calc R U . . .
H27B H 0.1144 0.8959 0.3530 0.114 Uiso 1 1 calc R U . . .
H27C H 0.0159 0.9082 0.3868 0.114 Uiso 1 1 calc R U . . .
C28 C -0.1242(3) 0.7194(3) 0.3931(3) 0.0513(11) Uani 1 1 d . . . . .
H28A H -0.1512 0.6579 0.4239 0.062 Uiso 1 1 calc R U . . .
H28B H -0.1651 0.6999 0.3346 0.062 Uiso 1 1 calc R U . . .
H28C H -0.1322 0.7755 0.4276 0.062 Uiso 1 1 calc R U . . .
C29 C 0.0498(4) 0.7711(4) 0.4742(3) 0.0718(15) Uani 1 1 d . . . . .
H29A H 0.1274 0.8041 0.4718 0.086 Uiso 1 1 calc R U . . .
H29B H 0.0246 0.7020 0.4929 0.086 Uiso 1 1 calc R U . . .
H29C H 0.0336 0.8156 0.5166 0.086 Uiso 1 1 calc R U . . .
C30 C -0.1291(2) 0.3787(2) 0.2482(2) 0.0253(7) Uani 1 1 d . . . . .
C31 C -0.2364(2) 0.3686(2) 0.2736(2) 0.0358(8) Uani 1 1 d . . . . .
H31A H -0.2553 0.4128 0.2409 0.043 Uiso 1 1 calc R U . . .
H31B H -0.2296 0.3916 0.3373 0.043 Uiso 1 1 calc R U . . .
H31C H -0.2925 0.2951 0.2586 0.043 Uiso 1 1 calc R U . . .
C32 C -0.1495(3) 0.3307(2) 0.1504(2) 0.0347(8) Uani 1 1 d . . . . .
H32A H -0.0865 0.3259 0.1332 0.042 Uiso 1 1 calc R U . . .
H32B H -0.1630 0.3754 0.1140 0.042 Uiso 1 1 calc R U . . .
H32C H -0.2119 0.2603 0.1414 0.042 Uiso 1 1 calc R U . . .
C33 C -0.0979(3) 0.3169(2) 0.3066(3) 0.0372(9) Uani 1 1 d . . . . .
H33A H -0.0894 0.3469 0.3689 0.045 Uiso 1 1 calc R U . . .
H33B H -0.0302 0.3210 0.2913 0.045 Uiso 1 1 calc R U . . .
H33C H -0.1542 0.2432 0.2971 0.045 Uiso 1 1 calc R U . . .
C34 C 0.4636(2) 1.0453(2) 0.30427(19) 0.0240(7) Uani 1 1 d . . . . .
C35 C 0.4400(3) 1.0049(2) 0.3935(2) 0.0397(9) Uani 1 1 d . . . . .
H35C H 0.4949 1.0564 0.4403 0.048 Uiso 1 1 calc R U . . .
H35B H 0.4405 0.9377 0.3905 0.048 Uiso 1 1 calc R U . . .
H35A H 0.3695 0.9949 0.4067 0.048 Uiso 1 1 calc R U . . .
C36 C 0.5729(2) 1.0595(2) 0.2821(2) 0.0336(8) Uani 1 1 d . . . . .
H36C H 0.6282 1.1074 0.3302 0.040 Uiso 1 1 calc R U . . .
H36B H 0.5892 1.0890 0.2269 0.040 Uiso 1 1 calc R U . . .
H36A H 0.5711 0.9911 0.2752 0.040 Uiso 1 1 calc R U . . .
C37 C 0.4715(3) 1.1549(2) 0.3178(2) 0.0332(8) Uani 1 1 d . . . . .
H37A H 0.4022 1.1483 0.3309 0.040 Uiso 1 1 calc R U . . .
H37B H 0.4912 1.1867 0.2639 0.040 Uiso 1 1 calc R U . . .
H37C H 0.5263 1.1996 0.3673 0.040 Uiso 1 1 calc R U . . .
C38 C 0.1811(2) 0.9848(2) 0.0557(3) 0.0382(9) Uani 1 1 d . . . . .
C39 C 0.2014(3) 0.9682(3) -0.0402(3) 0.0584(13) Uani 1 1 d . . . . .
H39C H 0.1716 1.0018 -0.0763 0.070 Uiso 1 1 calc R U . . .
H39B H 0.1669 0.8927 -0.0623 0.070 Uiso 1 1 calc R U . . .
H39A H 0.2787 0.9995 -0.0435 0.070 Uiso 1 1 calc R U . . .
C40 C 0.2216(3) 1.1028(3) 0.0843(3) 0.0528(12) Uani 1 1 d . . . . .
H40C H 0.1824 1.1264 0.0465 0.063 Uiso 1 1 calc R U . . .
H40B H 0.2983 1.1421 0.0784 0.063 Uiso 1 1 calc R U . . .
H40A H 0.2100 1.1152 0.1461 0.063 Uiso 1 1 calc R U . . .
C41 C 0.0614(3) 0.9253(3) 0.0640(3) 0.0575(13) Uani 1 1 d . . . . .
H41C H 0.0238 0.9516 0.0275 0.069 Uiso 1 1 calc R U . . .
H41B H 0.0495 0.9360 0.1260 0.069 Uiso 1 1 calc R U . . .
H41A H 0.0339 0.8501 0.0439 0.069 Uiso 1 1 calc R U . . .
C42 C 0.4433(2) 0.7431(2) 0.11505(18) 0.0183(6) Uani 1 1 d . . . . .
C43 C 0.4074(2) 0.6524(2) 0.0543(2) 0.0290(7) Uani 1 1 d . . . . .
H43 H 0.3788 0.5861 0.0744 0.035 Uiso 1 1 calc R U . . .
C44 C 0.4127(3) 0.6570(3) -0.0352(2) 0.0454(10) Uani 1 1 d . . . . .
H44 H 0.3872 0.5940 -0.0761 0.055 Uiso 1 1 calc R U . . .
C45 C 0.4545(3) 0.7517(3) -0.0652(2) 0.0465(10) Uani 1 1 d . . . . .
H45 H 0.4582 0.7543 -0.1267 0.056 Uiso 1 1 calc R U . . .
C46 C 0.4915(3) 0.8437(3) -0.0063(2) 0.0372(8) Uani 1 1 d . . . . .
H46 H 0.5202 0.9096 -0.0272 0.045 Uiso 1 1 calc R U . . .
C47 C 0.4864(2) 0.8392(2) 0.0835(2) 0.0262(7) Uani 1 1 d . . . . .
H47 H 0.5125 0.9025 0.1240 0.031 Uiso 1 1 calc R U . . .
C48 C 0.5705(2) 0.8094(2) 0.2796(2) 0.0217(7) Uani 1 1 d . . . . .
C49 C 0.6560(2) 0.8341(2) 0.2310(2) 0.0296(7) Uani 1 1 d . . . . .
H49 H 0.6430 0.8116 0.1688 0.036 Uiso 1 1 calc R U . . .
C50 C 0.7611(3) 0.8915(3) 0.2717(3) 0.0448(10) Uani 1 1 d . . . . .
H50 H 0.8193 0.9067 0.2377 0.054 Uiso 1 1 calc R U . . .
C51 C 0.7803(3) 0.9261(3) 0.3614(3) 0.0464(10) Uani 1 1 d . . . . .
H51 H 0.8519 0.9664 0.3890 0.056 Uiso 1 1 calc R U . . .
C52 C 0.6965(3) 0.9028(3) 0.4110(2) 0.0387(9) Uani 1 1 d . . . . .
H52 H 0.7100 0.9274 0.4728 0.046 Uiso 1 1 calc R U . . .
C53 C 0.5922(2) 0.8432(2) 0.3709(2) 0.0279(7) Uani 1 1 d . . . . .
H53 H 0.5345 0.8251 0.4060 0.033 Uiso 1 1 calc R U . . .
C54 C 0.3063(3) 0.7296(2) 0.4488(2) 0.0305(7) Uani 1 1 d . . . . .
H54A H 0.2639 0.7457 0.4069 0.037 Uiso 1 1 calc R U . . .
H54B H 0.3813 0.7847 0.4554 0.037 Uiso 1 1 calc R U . . .
H54C H 0.2785 0.7262 0.5063 0.037 Uiso 1 1 calc R U . . .
C55 C 0.3720(3) 0.5896(3) 0.5007(2) 0.0376(8) Uani 1 1 d . . . . .
H55A H 0.4479 0.6414 0.5038 0.045 Uiso 1 1 calc R U . . .
H55B H 0.3639 0.5186 0.4927 0.045 Uiso 1 1 calc R U . . .
H55C H 0.3442 0.6014 0.5557 0.045 Uiso 1 1 calc R U . . .
C56 C 0.1601(2) 0.5211(3) 0.4328(2) 0.0342(8) Uani 1 1 d . . . . .
H56A H 0.1415 0.4468 0.4203 0.041 Uiso 1 1 calc R U . . .
H56B H 0.1101 0.5335 0.3963 0.041 Uiso 1 1 calc R U . . .
H56C H 0.1557 0.5392 0.4956 0.041 Uiso 1 1 calc R U . . .
C57 C 0.5771(3) 0.5939(3) 0.3670(3) 0.0401(9) Uani 1 1 d . . . . .
H57C H 0.6267 0.5655 0.3591 0.048 Uiso 1 1 calc R U . . .
H57B H 0.5513 0.5834 0.4251 0.048 Uiso 1 1 calc R U . . .
H57A H 0.6143 0.6692 0.3631 0.048 Uiso 1 1 calc R U . . .
C58 C 0.4336(3) 0.3909(3) 0.2908(3) 0.0442(10) Uani 1 1 d . . . . .
H58C H 0.4989 0.3848 0.2868 0.053 Uiso 1 1 calc R U . . .
H58B H 0.3785 0.3416 0.2432 0.053 Uiso 1 1 calc R U . . .
H58A H 0.4076 0.3742 0.3482 0.053 Uiso 1 1 calc R U . . .
C59 C 0.5379(3) 0.5414(3) 0.1842(3) 0.0426(9) Uani 1 1 d . . . . .
H59A H 0.5712 0.6150 0.1745 0.051 Uiso 1 1 calc R U . . .
H59B H 0.4889 0.4962 0.1317 0.051 Uiso 1 1 calc R U . . .
H59C H 0.5937 0.5215 0.1948 0.051 Uiso 1 1 calc R U . . .


_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
Ni1 P1 2.1572(8) . ?
Ni1 P2 2.1595(8) . ?
Ni1 P4 2.1955(8) . ?
Ni1 P3 2.1960(9) . ?
P1 O1 1.6952(19) . ?
P1 C7 1.843(3) . ?
P1 C1 1.847(3) . ?
P2 O2 1.6820(19) . ?
P2 C42 1.835(3) . ?
P2 C48 1.849(3) . ?
P3 C54 1.825(3) . ?
P3 C55 1.829(3) . ?
P3 C56 1.836(3) . ?
P4 C59 1.830(4) . ?
P4 C57 1.833(3) . ?
P4 C58 1.834(3) . ?
O1 C13 1.387(3) . ?
O2 C21 1.389(3) . ?
C1 C2 1.387(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.383(4) . ?
C3 C4 1.377(5) . ?
C4 C5 1.377(5) . ?
C5 C6 1.377(4) . ?
C7 C8 1.392(4) . ?
C7 C12 1.394(4) . ?
C8 C9 1.380(4) . ?
C9 C10 1.379(5) . ?
C10 C11 1.373(5) . ?
C11 C12 1.385(4) . ?
C13 C18 1.399(4) . ?
C13 C14 1.405(4) . ?
C14 C15 1.391(4) . ?
C14 C19 1.518(4) . ?
C15 C16 1.373(4) . ?
C16 C17 1.393(4) . ?
C16 C26 1.540(4) . ?
C17 C18 1.394(4) . ?
C18 C30 1.551(4) . ?
C19 C20 1.509(3) . ?
C20 C25 1.381(4) . ?
C20 C21 1.395(3) . ?
C21 C22 1.404(4) . ?
C22 C23 1.393(4) . ?
C22 C34 1.532(4) . ?
C23 C24 1.392(4) . ?
C24 C25 1.380(4) . ?
C24 C38 1.528(4) . ?
C26 C27 1.511(5) . ?
C26 C28 1.523(5) . ?
C26 C29 1.523(5) . ?
C30 C33 1.526(4) . ?
C30 C32 1.532(4) . ?
C30 C31 1.540(4) . ?
C34 C36 1.532(5) . ?
C34 C35 1.537(4) . ?
C34 C37 1.539(4) . ?
C38 C39 1.525(6) . ?
C38 C41 1.527(5) . ?
C38 C40 1.537(5) . ?
C42 C43 1.385(4) . ?
C42 C47 1.395(4) . ?
C43 C44 1.383(5) . ?
C44 C45 1.365(5) . ?
C45 C46 1.382(5) . ?
C46 C47 1.386(4) . ?
C48 C49 1.378(4) . ?
C48 C53 1.398(4) . ?
C49 C50 1.395(4) . ?
C50 C51 1.376(6) . ?
C51 C52 1.372(5) . ?
C52 C53 1.384(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 Ni1 P2 119.50(3) . . ?
P1 Ni1 P4 109.63(3) . . ?
P2 Ni1 P4 101.93(3) . . ?
P1 Ni1 P3 106.47(3) . . ?
P2 Ni1 P3 107.91(3) . . ?
P4 Ni1 P3 111.39(3) . . ?
O1 P1 C7 93.10(11) . . ?
O1 P1 C1 98.57(11) . . ?
C7 P1 C1 97.11(13) . . ?
O1 P1 Ni1 125.69(7) . . ?
C7 P1 Ni1 122.70(9) . . ?
C1 P1 Ni1 113.69(9) . . ?
O2 P2 C42 101.38(11) . . ?
O2 P2 C48 95.89(11) . . ?
C42 P2 C48 99.64(13) . . ?
O2 P2 Ni1 117.24(8) . . ?
C42 P2 Ni1 122.26(9) . . ?
C48 P2 Ni1 115.92(9) . . ?
C54 P3 C55 99.58(16) . . ?
C54 P3 C56 96.44(16) . . ?
C55 P3 C56 99.42(16) . . ?
C54 P3 Ni1 119.82(11) . . ?
C55 P3 Ni1 116.89(12) . . ?
C56 P3 Ni1 120.32(11) . . ?
C59 P4 C57 98.45(18) . . ?
C59 P4 C58 97.99(18) . . ?
C57 P4 C58 97.46(16) . . ?
C59 P4 Ni1 115.61(12) . . ?
C57 P4 Ni1 118.40(12) . . ?
C58 P4 Ni1 124.06(12) . . ?
C13 O1 P1 127.55(15) . . ?
C21 O2 P2 129.10(17) . . ?
C2 C1 C6 117.8(3) . . ?
C2 C1 P1 119.3(2) . . ?
C6 C1 P1 122.9(2) . . ?
C3 C2 C1 121.9(3) . . ?
C4 C3 C2 119.5(3) . . ?
C3 C4 C5 119.4(3) . . ?
C6 C5 C4 121.3(3) . . ?
C5 C6 C1 120.1(3) . . ?
C8 C7 C12 117.9(3) . . ?
C8 C7 P1 123.9(2) . . ?
C12 C7 P1 118.1(2) . . ?
C9 C8 C7 120.5(3) . . ?
C10 C9 C8 121.0(3) . . ?
C11 C10 C9 119.2(3) . . ?
C10 C11 C12 120.3(3) . . ?
C11 C12 C7 121.0(3) . . ?
O1 C13 C18 119.6(2) . . ?
O1 C13 C14 119.6(3) . . ?
C18 C13 C14 120.4(2) . . ?
C15 C14 C13 118.2(3) . . ?
C15 C14 C19 121.2(2) . . ?
C13 C14 C19 120.2(2) . . ?
C16 C15 C14 122.4(3) . . ?
C15 C16 C17 117.1(3) . . ?
C15 C16 C26 122.0(3) . . ?
C17 C16 C26 120.9(3) . . ?
C16 C17 C18 123.2(3) . . ?
C17 C18 C13 116.9(2) . . ?
C17 C18 C30 119.5(3) . . ?
C13 C18 C30 123.6(3) . . ?
C20 C19 C14 112.1(2) . . ?
C25 C20 C21 118.6(2) . . ?
C25 C20 C19 117.9(2) . . ?
C21 C20 C19 122.9(2) . . ?
O2 C21 C20 120.1(2) . . ?
O2 C21 C22 118.6(2) . . ?
C20 C21 C22 121.2(2) . . ?
C23 C22 C21 116.8(2) . . ?
C23 C22 C34 119.4(2) . . ?
C21 C22 C34 123.7(2) . . ?
C24 C23 C22 123.5(3) . . ?
C25 C24 C23 116.9(2) . . ?
C25 C24 C38 120.2(3) . . ?
C23 C24 C38 122.9(3) . . ?
C24 C25 C20 122.7(2) . . ?
C27 C26 C28 107.4(3) . . ?
C27 C26 C29 110.5(4) . . ?
C28 C26 C29 106.9(3) . . ?
C27 C26 C16 111.3(3) . . ?
C28 C26 C16 112.4(3) . . ?
C29 C26 C16 108.2(3) . . ?
C33 C30 C32 111.3(3) . . ?
C33 C30 C31 107.6(3) . . ?
C32 C30 C31 106.3(2) . . ?
C33 C30 C18 110.6(2) . . ?
C32 C30 C18 110.4(3) . . ?
C31 C30 C18 110.7(2) . . ?
C36 C34 C22 110.6(3) . . ?
C36 C34 C35 110.0(3) . . ?
C22 C34 C35 110.3(2) . . ?
C36 C34 C37 107.6(2) . . ?
C22 C34 C37 112.5(2) . . ?
C35 C34 C37 105.8(3) . . ?
C39 C38 C41 110.3(3) . . ?
C39 C38 C24 108.6(3) . . ?
C41 C38 C24 108.9(3) . . ?
C39 C38 C40 108.2(3) . . ?
C41 C38 C40 108.6(3) . . ?
C24 C38 C40 112.2(3) . . ?
C43 C42 C47 118.0(3) . . ?
C43 C42 P2 118.0(2) . . ?
C47 C42 P2 124.0(2) . . ?
C44 C43 C42 121.0(3) . . ?
C45 C44 C43 120.2(3) . . ?
C44 C45 C46 120.3(3) . . ?
C45 C46 C47 119.5(3) . . ?
C46 C47 C42 120.9(3) . . ?
C49 C48 C53 118.1(3) . . ?
C49 C48 P2 124.0(2) . . ?
C53 C48 P2 117.8(2) . . ?
C48 C49 C50 121.0(3) . . ?
C51 C50 C49 119.8(4) . . ?
C52 C51 C50 120.3(3) . . ?
C51 C52 C53 119.9(3) . . ?
C52 C53 C48 120.9(3) . . ?

_refine_diff_density_max         0.259
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-2



