# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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. 
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data_2014sun-07
_database_code_depnum_ccdc_archive 'CCDC 1400375'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_audit_creation_date             2014-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H38 Ni P4'
_chemical_formula_sum            'C39 H38 Ni P4'
_chemical_formula_weight         689.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ni Ni 0.3393 1.1124 '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'

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

_cell_length_a                   11.6219(5)
_cell_length_b                   15.7590(6)
_cell_length_c                   20.5250(8)
_cell_angle_alpha                110.387(3)
_cell_angle_beta                 99.425(3)
_cell_angle_gamma                97.279(3)
_cell_volume                     3406.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_correction_T_min  0.7268
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1330
0 -1 0 0.1040
0 -1 1 0.1870
0 1 -1 0.2160
1 -1 0 0.0360
-1 1 0 0.0210

_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.006
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25600
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.667
_diffrn_reflns_theta_min         2.172
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8482
_reflns_number_total             12667
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.00161(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         12667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      0.890
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0746
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All P(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 P2(H2P), P6(H6P)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C54(H54),
 C55(H55), C56(H56), C57(H57), C60(H60), C61(H61), C62(H62), C63(H63), C65(H65),
  C66(H66), C67(H67), C68(H68), C69(H69), C71(H71), C72(H72), C73(H73),
 C74(H74), C75(H75)
2.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C76(H76A,H76B,
 H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.84101(3) 0.18314(2) 0.32153(2) 0.02205(9) Uani 1 1 d . . . . .
P1 P 0.90565(6) 0.12495(5) 0.39708(4) 0.02300(15) Uani 1 1 d . . . . .
P2 P 0.66342(6) 0.12053(5) 0.31236(4) 0.02119(15) Uani 1 1 d . . . . .
H2P H 0.6100 0.1663 0.3221 0.025 Uiso 1 1 calc R . . . .
P3 P 0.83335(6) 0.10197(5) 0.21246(4) 0.02375(16) Uani 1 1 d . . . . .
P4 P 0.93061(8) 0.32564(5) 0.35413(5) 0.0420(2) Uani 1 1 d . . . . .
C1 C 0.9725(2) 0.20133(18) 0.49029(14) 0.0262(6) Uani 1 1 d . . . . .
C2 C 1.0798(2) 0.1991(2) 0.53021(15) 0.0319(7) Uani 1 1 d . . . . .
H2 H 1.1224 0.1523 0.5104 0.038 Uiso 1 1 calc R . . . .
C3 C 1.1258(3) 0.2644(2) 0.59866(16) 0.0415(8) Uani 1 1 d . . . . .
H3 H 1.1995 0.2620 0.6253 0.050 Uiso 1 1 calc R . . . .
C4 C 1.0657(3) 0.3321(2) 0.62805(17) 0.0473(9) Uani 1 1 d . . . . .
H4 H 1.0984 0.3773 0.6746 0.057 Uiso 1 1 calc R . . . .
C5 C 0.9571(3) 0.3347(2) 0.59003(17) 0.0440(8) Uani 1 1 d . . . . .
H5 H 0.9142 0.3808 0.6109 0.053 Uiso 1 1 calc R . . . .
C6 C 0.9110(3) 0.2701(2) 0.52164(15) 0.0334(7) Uani 1 1 d . . . . .
H6 H 0.8368 0.2725 0.4956 0.040 Uiso 1 1 calc R . . . .
C7 C 1.0088(2) 0.04511(19) 0.37820(14) 0.0274(6) Uani 1 1 d . . . . .
C8 C 0.9816(3) -0.0483(2) 0.36543(16) 0.0373(7) Uani 1 1 d . . . . .
H8 H 0.9061 -0.0742 0.3697 0.045 Uiso 1 1 calc R . . . .
C9 C 1.0635(3) -0.1048(2) 0.34643(18) 0.0473(8) Uani 1 1 d . . . . .
H9 H 1.0432 -0.1687 0.3377 0.057 Uiso 1 1 calc R . . . .
C10 C 1.1722(3) -0.0690(3) 0.34032(17) 0.0466(9) Uani 1 1 d . . . . .
H10 H 1.2280 -0.1077 0.3279 0.056 Uiso 1 1 calc R . . . .
C11 C 1.2011(3) 0.0237(3) 0.35229(17) 0.0457(8) Uani 1 1 d . . . . .
H11 H 1.2769 0.0488 0.3478 0.055 Uiso 1 1 calc R . . . .
C12 C 1.1199(3) 0.0803(2) 0.37081(16) 0.0369(7) Uani 1 1 d . . . . .
H12 H 1.1403 0.1439 0.3785 0.044 Uiso 1 1 calc R . . . .
C13 C 0.7761(2) 0.05823(18) 0.41085(14) 0.0238(6) Uani 1 1 d . . . . .
C14 C 0.6654(2) 0.05588(17) 0.37168(13) 0.0208(6) Uani 1 1 d . . . . .
C15 C 0.5631(2) 0.00830(18) 0.38053(14) 0.0267(6) Uani 1 1 d . . . . .
H15 H 0.4873 0.0070 0.3541 0.032 Uiso 1 1 calc R . . . .
C16 C 0.5713(3) -0.0369(2) 0.42742(15) 0.0346(7) Uani 1 1 d . . . . .
H16 H 0.5014 -0.0700 0.4325 0.042 Uiso 1 1 calc R . . . .
C17 C 0.6807(3) -0.0338(2) 0.46678(16) 0.0376(7) Uani 1 1 d . . . . .
H17 H 0.6860 -0.0646 0.4992 0.045 Uiso 1 1 calc R . . . .
C18 C 0.7831(3) 0.01394(19) 0.45934(15) 0.0325(7) Uani 1 1 d . . . . .
H18 H 0.8583 0.0166 0.4872 0.039 Uiso 1 1 calc R . . . .
C19 C 0.6116(2) 0.02862(17) 0.22324(14) 0.0225(6) Uani 1 1 d . . . . .
C20 C 0.6889(2) 0.02035(17) 0.17706(14) 0.0241(6) Uani 1 1 d . . . . .
C21 C 0.6512(3) -0.04366(19) 0.10704(15) 0.0344(7) Uani 1 1 d . . . . .
H21 H 0.7023 -0.0477 0.0748 0.041 Uiso 1 1 calc R . . . .
C22 C 0.5411(3) -0.1009(2) 0.08410(16) 0.0405(8) Uani 1 1 d . . . . .
H22 H 0.5167 -0.1445 0.0364 0.049 Uiso 1 1 calc R . . . .
C23 C 0.4659(3) -0.0951(2) 0.13033(16) 0.0380(7) Uani 1 1 d . . . . .
H23 H 0.3908 -0.1360 0.1148 0.046 Uiso 1 1 calc R . . . .
C24 C 0.4996(2) -0.02989(19) 0.19917(15) 0.0311(7) Uani 1 1 d . . . . .
H24 H 0.4465 -0.0248 0.2303 0.037 Uiso 1 1 calc R . . . .
C25 C 0.8223(2) 0.14969(18) 0.14171(14) 0.0261(6) Uani 1 1 d . . . . .
C26 C 0.8898(2) 0.13487(19) 0.09073(14) 0.0283(6) Uani 1 1 d . . . . .
H26 H 0.9501 0.0996 0.0917 0.034 Uiso 1 1 calc R . . . .
C27 C 0.8704(3) 0.1711(2) 0.03810(15) 0.0358(7) Uani 1 1 d . . . . .
H27 H 0.9181 0.1611 0.0037 0.043 Uiso 1 1 calc R . . . .
C28 C 0.7834(3) 0.2210(2) 0.03529(16) 0.0387(8) Uani 1 1 d . . . . .
H28 H 0.7695 0.2443 -0.0016 0.046 Uiso 1 1 calc R . . . .
C29 C 0.7156(3) 0.2377(2) 0.08598(18) 0.0418(8) Uani 1 1 d . . . . .
H29 H 0.6552 0.2728 0.0843 0.050 Uiso 1 1 calc R . . . .
C30 C 0.7363(3) 0.2032(2) 0.13905(17) 0.0377(7) Uani 1 1 d . . . . .
H30 H 0.6909 0.2161 0.1746 0.045 Uiso 1 1 calc R . . . .
C31 C 0.9451(3) 0.0312(2) 0.18912(15) 0.0324(7) Uani 1 1 d . . . . .
C32 C 0.9226(3) -0.0642(2) 0.15748(19) 0.0483(9) Uani 1 1 d . . . . .
H32 H 0.8439 -0.0985 0.1468 0.058 Uiso 1 1 calc R . . . .
C33 C 1.0156(4) -0.1098(3) 0.1413(2) 0.0652(12) Uani 1 1 d . . . . .
H33 H 1.0003 -0.1753 0.1193 0.078 Uiso 1 1 calc R . . . .
C34 C 1.1292(4) -0.0603(3) 0.1570(2) 0.0624(12) Uani 1 1 d . . . . .
H34 H 1.1921 -0.0917 0.1455 0.075 Uiso 1 1 calc R . . . .
C35 C 1.1528(3) 0.0330(3) 0.18888(19) 0.0546(10) Uani 1 1 d . . . . .
H35 H 1.2318 0.0668 0.1997 0.066 Uiso 1 1 calc R . . . .
C36 C 1.0616(3) 0.0785(2) 0.20551(17) 0.0418(8) Uani 1 1 d . . . . .
H36 H 1.0789 0.1439 0.2288 0.050 Uiso 1 1 calc R . . . .
C37 C 0.9649(5) 0.3667(3) 0.2865(2) 0.0990(18) Uani 1 1 d . . . . .
H37A H 1.0009 0.3219 0.2538 0.148 Uiso 1 1 calc GR . . . .
H37B H 1.0208 0.4262 0.3090 0.148 Uiso 1 1 calc GR . . . .
H37C H 0.8916 0.3744 0.2597 0.148 Uiso 1 1 calc GR . . . .
C38 C 0.8761(4) 0.4205(3) 0.4107(3) 0.108(2) Uani 1 1 d . . . . .
H38A H 0.8047 0.4296 0.3832 0.162 Uiso 1 1 calc GR . . . .
H38B H 0.9376 0.4769 0.4286 0.162 Uiso 1 1 calc GR . . . .
H38C H 0.8563 0.4065 0.4509 0.162 Uiso 1 1 calc GR . . . .
C39 C 1.0821(3) 0.3542(3) 0.4101(2) 0.0649(11) Uani 1 1 d . . . . .
H39A H 1.0794 0.3391 0.4523 0.097 Uiso 1 1 calc GR . . . .
H39B H 1.1143 0.4203 0.4250 0.097 Uiso 1 1 calc GR . . . .
H39C H 1.1332 0.3184 0.3827 0.097 Uiso 1 1 calc GR . . . .
Ni2 Ni 0.46033(3) 0.46539(2) 0.23942(2) 0.02208(9) Uani 1 1 d . . . . .
P5 P 0.36191(6) 0.37685(5) 0.13455(4) 0.02196(15) Uani 1 1 d . . . . .
P6 P 0.61143(6) 0.49383(5) 0.19908(4) 0.02204(15) Uani 1 1 d . . . . .
H6P H 0.6811 0.4717 0.2186 0.026 Uiso 1 1 calc R . . . .
P7 P 0.44578(6) 0.60747(5) 0.27296(4) 0.02298(15) Uani 1 1 d . . . . .
P8 P 0.43518(7) 0.40833(6) 0.31969(4) 0.03553(19) Uani 1 1 d . . . . .
C40 C 0.3308(2) 0.25019(17) 0.10672(14) 0.0234(6) Uani 1 1 d . . . . .
C41 C 0.2229(2) 0.19191(18) 0.06818(15) 0.0289(6) Uani 1 1 d . . . . .
H41 H 0.1565 0.2170 0.0555 0.035 Uiso 1 1 calc R . . . .
C42 C 0.2113(3) 0.09708(19) 0.04809(16) 0.0331(7) Uani 1 1 d . . . . .
H42 H 0.1366 0.0578 0.0222 0.040 Uiso 1 1 calc R . . . .
C43 C 0.3060(3) 0.05957(19) 0.06506(16) 0.0356(7) Uani 1 1 d . . . . .
H43 H 0.2972 -0.0055 0.0504 0.043 Uiso 1 1 calc R . . . .
C44 C 0.4142(3) 0.1161(2) 0.10335(16) 0.0347(7) Uani 1 1 d . . . . .
H44 H 0.4802 0.0901 0.1151 0.042 Uiso 1 1 calc R . . . .
C45 C 0.4261(2) 0.21111(19) 0.12467(15) 0.0296(6) Uani 1 1 d . . . . .
H45 H 0.5003 0.2501 0.1519 0.036 Uiso 1 1 calc R . . . .
C46 C 0.2161(2) 0.39381(18) 0.09769(15) 0.0285(6) Uani 1 1 d . . . . .
C47 C 0.1307(3) 0.3911(2) 0.13781(18) 0.0383(7) Uani 1 1 d . . . . .
H47 H 0.1523 0.3843 0.1822 0.046 Uiso 1 1 calc R . . . .
C48 C 0.0160(3) 0.3979(2) 0.1143(2) 0.0483(9) Uani 1 1 d . . . . .
H48 H -0.0413 0.3947 0.1419 0.058 Uiso 1 1 calc R . . . .
C49 C -0.0161(3) 0.4094(2) 0.0512(2) 0.0517(10) Uani 1 1 d . . . . .
H49 H -0.0957 0.4137 0.0348 0.062 Uiso 1 1 calc R . . . .
C50 C 0.0672(3) 0.4147(2) 0.0116(2) 0.0508(9) Uani 1 1 d . . . . .
H50 H 0.0453 0.4233 -0.0319 0.061 Uiso 1 1 calc R . . . .
C51 C 0.1835(3) 0.4075(2) 0.03511(18) 0.0392(8) Uani 1 1 d . . . . .
H51 H 0.2409 0.4121 0.0078 0.047 Uiso 1 1 calc R . . . .
C52 C 0.4551(2) 0.38506(17) 0.07128(14) 0.0225(6) Uani 1 1 d . . . . .
C53 C 0.5678(2) 0.44117(17) 0.10099(14) 0.0224(6) Uani 1 1 d . . . . .
C54 C 0.6422(3) 0.44965(19) 0.05588(15) 0.0304(7) Uani 1 1 d . . . . .
H54 H 0.7193 0.4877 0.0758 0.036 Uiso 1 1 calc R . . . .
C55 C 0.6064(3) 0.4042(2) -0.01669(16) 0.0379(7) Uani 1 1 d . . . . .
H55 H 0.6572 0.4126 -0.0467 0.045 Uiso 1 1 calc R . . . .
C56 C 0.4960(3) 0.34614(19) -0.04591(16) 0.0349(7) Uani 1 1 d . . . . .
H56 H 0.4714 0.3135 -0.0960 0.042 Uiso 1 1 calc R . . . .
C57 C 0.4215(3) 0.33558(18) -0.00199(15) 0.0300(6) Uani 1 1 d . . . . .
H57 H 0.3467 0.2942 -0.0220 0.036 Uiso 1 1 calc R . . . .
C58 C 0.6460(2) 0.61788(17) 0.21787(13) 0.0224(6) Uani 1 1 d . . . . .
C59 C 0.5690(2) 0.67026(18) 0.25101(14) 0.0245(6) Uani 1 1 d . . . . .
C60 C 0.5910(3) 0.76611(19) 0.26843(15) 0.0314(7) Uani 1 1 d . . . . .
H60 H 0.5389 0.8021 0.2913 0.038 Uiso 1 1 calc R . . . .
C61 C 0.6879(3) 0.80826(19) 0.25240(16) 0.0349(7) Uani 1 1 d . . . . .
H61 H 0.7016 0.8730 0.2635 0.042 Uiso 1 1 calc R . . . .
C62 C 0.7650(3) 0.7567(2) 0.22032(16) 0.0354(7) Uani 1 1 d . . . . .
H62 H 0.8322 0.7862 0.2099 0.042 Uiso 1 1 calc R . . . .
C63 C 0.7450(2) 0.66247(19) 0.20318(15) 0.0291(6) Uani 1 1 d . . . . .
H63 H 0.7988 0.6276 0.1813 0.035 Uiso 1 1 calc R . . . .
C64 C 0.4716(2) 0.67802(18) 0.36910(14) 0.0269(6) Uani 1 1 d . . . . .
C65 C 0.3959(3) 0.73243(19) 0.40108(15) 0.0321(7) Uani 1 1 d . . . . .
H65 H 0.3268 0.7386 0.3726 0.039 Uiso 1 1 calc R . . . .
C66 C 0.4211(3) 0.7778(2) 0.47463(17) 0.0421(8) Uani 1 1 d . . . . .
H66 H 0.3677 0.8136 0.4962 0.051 Uiso 1 1 calc R . . . .
C67 C 0.5219(3) 0.7719(2) 0.51667(17) 0.0452(9) Uani 1 1 d . . . . .
H67 H 0.5388 0.8039 0.5669 0.054 Uiso 1 1 calc R . . . .
C68 C 0.5987(3) 0.7191(2) 0.48554(17) 0.0455(8) Uani 1 1 d . . . . .
H68 H 0.6691 0.7150 0.5143 0.055 Uiso 1 1 calc R . . . .
C69 C 0.5732(3) 0.6716(2) 0.41191(15) 0.0355(7) Uani 1 1 d . . . . .
H69 H 0.6257 0.6346 0.3908 0.043 Uiso 1 1 calc R . . . .
C70 C 0.3131(2) 0.64207(18) 0.23635(15) 0.0276(6) Uani 1 1 d . . . . .
C71 C 0.3088(3) 0.6910(2) 0.19234(17) 0.0401(8) Uani 1 1 d . . . . .
H71 H 0.3801 0.7124 0.1810 0.048 Uiso 1 1 calc R . . . .
C72 C 0.2026(3) 0.7096(3) 0.1642(2) 0.0554(10) Uani 1 1 d . . . . .
H72 H 0.2015 0.7422 0.1330 0.066 Uiso 1 1 calc R . . . .
C73 C 0.0994(3) 0.6814(2) 0.18118(19) 0.0491(9) Uani 1 1 d . . . . .
H73 H 0.0270 0.6961 0.1634 0.059 Uiso 1 1 calc R . . . .
C74 C 0.1016(3) 0.6319(2) 0.22401(19) 0.0491(9) Uani 1 1 d . . . . .
H74 H 0.0300 0.6116 0.2357 0.059 Uiso 1 1 calc R . . . .
C75 C 0.2063(3) 0.6107(2) 0.25061(18) 0.0402(8) Uani 1 1 d . . . . .
H75 H 0.2054 0.5743 0.2790 0.048 Uiso 1 1 calc R . . . .
C76 C 0.5630(4) 0.3969(4) 0.3783(3) 0.0937(17) Uani 1 1 d . . . . .
H76A H 0.6049 0.3526 0.3500 0.141 Uiso 1 1 calc GR . . . .
H76B H 0.5357 0.3750 0.4134 0.141 Uiso 1 1 calc GR . . . .
H76C H 0.6170 0.4571 0.4030 0.141 Uiso 1 1 calc GR . . . .
C77 C 0.3587(4) 0.4713(3) 0.3871(2) 0.0682(12) Uani 1 1 d . . . . .
H77A H 0.4041 0.5345 0.4131 0.102 Uiso 1 1 calc GR . . . .
H77B H 0.3523 0.4401 0.4205 0.102 Uiso 1 1 calc GR . . . .
H77C H 0.2789 0.4729 0.3637 0.102 Uiso 1 1 calc GR . . . .
C78 C 0.3448(4) 0.2933(2) 0.2911(2) 0.0638(11) Uani 1 1 d . . . . .
H78A H 0.2646 0.2920 0.2663 0.096 Uiso 1 1 calc GR . . . .
H78B H 0.3400 0.2774 0.3328 0.096 Uiso 1 1 calc GR . . . .
H78C H 0.3812 0.2484 0.2587 0.096 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P1 2.1433(8) . ?
Ni1 P2 2.1204(7) . ?
Ni1 P3 2.1369(8) . ?
Ni1 P4 2.1696(8) . ?
P1 C1 1.840(3) . ?
P1 C7 1.835(3) . ?
P1 C13 1.843(3) . ?
P2 H2P 1.0000 . ?
P2 C14 1.839(3) . ?
P2 C19 1.838(3) . ?
P3 C20 1.844(3) . ?
P3 C25 1.848(3) . ?
P3 C31 1.832(3) . ?
P4 C37 1.803(4) . ?
P4 C38 1.804(4) . ?
P4 C39 1.844(4) . ?
C1 C2 1.387(4) . ?
C1 C6 1.401(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(4) . ?
C7 C12 1.392(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.360(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(4) . ?
C13 C18 1.399(4) . ?
C14 C15 1.396(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(4) . ?
C19 C24 1.398(4) . ?
C20 C21 1.395(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(4) . ?
C25 C30 1.392(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.362(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(4) . ?
C31 C36 1.387(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.354(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(4) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Ni2 P5 2.1413(8) . ?
Ni2 P6 2.1225(7) . ?
Ni2 P7 2.1391(8) . ?
Ni2 P8 2.1753(8) . ?
P5 C40 1.843(3) . ?
P5 C46 1.831(3) . ?
P5 C52 1.849(3) . ?
P6 H6P 1.0000 . ?
P6 C53 1.842(3) . ?
P6 C58 1.832(3) . ?
P7 C59 1.843(3) . ?
P7 C64 1.847(3) . ?
P7 C70 1.833(3) . ?
P8 C76 1.822(4) . ?
P8 C77 1.833(4) . ?
P8 C78 1.819(3) . ?
C40 C41 1.386(4) . ?
C40 C45 1.392(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.365(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(4) . ?
C46 C51 1.376(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.373(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.368(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.375(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.391(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(4) . ?
C52 C57 1.391(4) . ?
C53 C54 1.394(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.372(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.382(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.384(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.393(4) . ?
C58 C63 1.402(4) . ?
C59 C60 1.404(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.380(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.378(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.381(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.388(4) . ?
C64 C69 1.389(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.388(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.371(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.379(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.393(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.376(4) . ?
C70 C75 1.391(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.386(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.366(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.363(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.379(4) . ?
C75 H75 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ni1 P4 111.16(4) . . ?
P2 Ni1 P1 90.80(3) . . ?
P2 Ni1 P3 91.15(3) . . ?
P2 Ni1 P4 133.01(3) . . ?
P3 Ni1 P1 115.61(3) . . ?
P3 Ni1 P4 113.23(3) . . ?
C1 P1 Ni1 119.66(9) . . ?
C1 P1 C13 99.24(11) . . ?
C7 P1 Ni1 120.78(9) . . ?
C7 P1 C1 102.10(12) . . ?
C7 P1 C13 104.40(12) . . ?
C13 P1 Ni1 107.72(9) . . ?
Ni1 P2 H2P 112.4 . . ?
C14 P2 Ni1 108.37(9) . . ?
C14 P2 H2P 112.4 . . ?
C19 P2 Ni1 107.97(8) . . ?
C19 P2 H2P 112.4 . . ?
C19 P2 C14 102.76(11) . . ?
C20 P3 Ni1 107.45(8) . . ?
C20 P3 C25 97.28(12) . . ?
C25 P3 Ni1 123.14(9) . . ?
C31 P3 Ni1 120.16(10) . . ?
C31 P3 C20 105.40(13) . . ?
C31 P3 C25 100.05(12) . . ?
C37 P4 Ni1 118.55(15) . . ?
C37 P4 C38 102.0(3) . . ?
C37 P4 C39 98.4(2) . . ?
C38 P4 Ni1 121.96(15) . . ?
C38 P4 C39 96.9(2) . . ?
C39 P4 Ni1 114.54(13) . . ?
C2 C1 P1 125.8(2) . . ?
C2 C1 C6 118.1(3) . . ?
C6 C1 P1 116.1(2) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 P1 125.2(2) . . ?
C8 C7 C12 117.8(3) . . ?
C12 C7 P1 116.8(2) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.9(3) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 P1 116.44(19) . . ?
C14 C13 C18 119.4(2) . . ?
C18 C13 P1 124.1(2) . . ?
C13 C14 P2 116.66(18) . . ?
C13 C14 C15 119.6(2) . . ?
C15 C14 P2 123.7(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
C20 C19 P2 116.65(19) . . ?
C20 C19 C24 119.3(3) . . ?
C24 C19 P2 124.0(2) . . ?
C19 C20 P3 116.4(2) . . ?
C19 C20 C21 119.3(2) . . ?
C21 C20 P3 124.2(2) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C26 C25 P3 125.5(2) . . ?
C26 C25 C30 117.8(3) . . ?
C30 C25 P3 116.6(2) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.5(3) . . ?
C29 C30 H30 119.2 . . ?
C32 C31 P3 125.5(2) . . ?
C32 C31 C36 118.2(3) . . ?
C36 C31 P3 116.3(2) . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.5(4) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 H36 119.2 . . ?
C35 C36 C31 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
P4 C37 H37A 109.5 . . ?
P4 C37 H37B 109.5 . . ?
P4 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P4 C38 H38A 109.5 . . ?
P4 C38 H38B 109.5 . . ?
P4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P4 C39 H39A 109.5 . . ?
P4 C39 H39B 109.5 . . ?
P4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P5 Ni2 P8 112.83(3) . . ?
P6 Ni2 P5 91.00(3) . . ?
P6 Ni2 P7 90.44(3) . . ?
P6 Ni2 P8 132.07(3) . . ?
P7 Ni2 P5 116.38(3) . . ?
P7 Ni2 P8 112.18(3) . . ?
C40 P5 Ni2 121.57(9) . . ?
C40 P5 C52 98.12(11) . . ?
C46 P5 Ni2 121.13(9) . . ?
C46 P5 C40 99.93(12) . . ?
C46 P5 C52 105.40(12) . . ?
C52 P5 Ni2 107.50(9) . . ?
Ni2 P6 H6P 112.1 . . ?
C53 P6 Ni2 107.91(8) . . ?
C53 P6 H6P 112.1 . . ?
C58 P6 Ni2 108.78(8) . . ?
C58 P6 H6P 112.1 . . ?
C58 P6 C53 103.49(11) . . ?
C59 P7 Ni2 108.00(9) . . ?
C59 P7 C64 99.21(12) . . ?
C64 P7 Ni2 119.58(9) . . ?
C70 P7 Ni2 121.04(9) . . ?
C70 P7 C59 104.21(12) . . ?
C70 P7 C64 101.78(12) . . ?
C76 P8 Ni2 120.47(15) . . ?
C76 P8 C77 99.1(2) . . ?
C77 P8 Ni2 116.09(14) . . ?
C78 P8 Ni2 118.61(13) . . ?
C78 P8 C76 99.5(2) . . ?
C78 P8 C77 99.00(17) . . ?
C41 C40 P5 125.5(2) . . ?
C41 C40 C45 118.4(2) . . ?
C45 C40 P5 116.12(19) . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.3(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(3) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C40 C45 H45 119.5 . . ?
C44 C45 C40 120.9(3) . . ?
C44 C45 H45 119.5 . . ?
C47 C46 P5 115.2(2) . . ?
C51 C46 P5 126.6(2) . . ?
C51 C46 C47 118.1(3) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.1(3) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.2(3) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.7(3) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.3(3) . . ?
C51 C50 H50 119.8 . . ?
C46 C51 C50 120.4(3) . . ?
C46 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 P5 116.3(2) . . ?
C57 C52 P5 124.1(2) . . ?
C57 C52 C53 119.5(2) . . ?
C52 C53 P6 116.71(19) . . ?
C52 C53 C54 118.9(3) . . ?
C54 C53 P6 124.3(2) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.3(3) . . ?
C55 C54 H54 119.3 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.7(3) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.9(3) . . ?
C57 C56 H56 120.1 . . ?
C52 C57 H57 119.7 . . ?
C56 C57 C52 120.6(3) . . ?
C56 C57 H57 119.7 . . ?
C59 C58 P6 116.37(18) . . ?
C59 C58 C63 119.0(2) . . ?
C63 C58 P6 124.6(2) . . ?
C58 C59 P7 116.35(19) . . ?
C58 C59 C60 119.7(2) . . ?
C60 C59 P7 123.9(2) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.2(3) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.2(3) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.3(3) . . ?
C63 C62 H62 119.8 . . ?
C58 C63 H63 119.7 . . ?
C62 C63 C58 120.5(3) . . ?
C62 C63 H63 119.7 . . ?
C65 C64 P7 125.4(2) . . ?
C65 C64 C69 118.7(3) . . ?
C69 C64 P7 115.8(2) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.1(3) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 120.9(3) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.6(3) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0(3) . . ?
C69 C68 H68 120.0 . . ?
C64 C69 C68 120.6(3) . . ?
C64 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C71 C70 P7 125.6(2) . . ?
C71 C70 C75 117.4(3) . . ?
C75 C70 P7 116.8(2) . . ?
C70 C71 H71 119.3 . . ?
C70 C71 C72 121.4(3) . . ?
C72 C71 H71 119.3 . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 120.4 . . ?
C74 C73 C72 119.2(3) . . ?
C74 C73 H73 120.4 . . ?
C73 C74 H74 119.5 . . ?
C73 C74 C75 120.9(3) . . ?
C75 C74 H74 119.5 . . ?
C70 C75 H75 119.6 . . ?
C74 C75 C70 120.8(3) . . ?
C74 C75 H75 119.6 . . ?
P8 C76 H76A 109.5 . . ?
P8 C76 H76B 109.5 . . ?
P8 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
P8 C77 H77A 109.5 . . ?
P8 C77 H77B 109.5 . . ?
P8 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
P8 C78 H78A 109.5 . . ?
P8 C78 H78B 109.5 . . ?
P8 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P1 C1 C2 -131.6(2) . . . . ?
Ni1 P1 C1 C6 45.2(2) . . . . ?
Ni1 P1 C7 C8 -111.3(2) . . . . ?
Ni1 P1 C7 C12 63.5(2) . . . . ?
Ni1 P1 C13 C14 0.8(2) . . . . ?
Ni1 P1 C13 C18 -176.8(2) . . . . ?
Ni1 P2 C14 C13 0.1(2) . . . . ?
Ni1 P2 C14 C15 178.05(19) . . . . ?
Ni1 P2 C19 C20 -4.7(2) . . . . ?
Ni1 P2 C19 C24 177.6(2) . . . . ?
Ni1 P3 C20 C19 3.4(2) . . . . ?
Ni1 P3 C20 C21 179.4(2) . . . . ?
Ni1 P3 C25 C26 133.3(2) . . . . ?
Ni1 P3 C25 C30 -48.3(3) . . . . ?
Ni1 P3 C31 C32 115.9(3) . . . . ?
Ni1 P3 C31 C36 -63.5(2) . . . . ?
P1 C1 C2 C3 175.5(2) . . . . ?
P1 C1 C6 C5 -176.1(2) . . . . ?
P1 C7 C8 C9 175.3(2) . . . . ?
P1 C7 C12 C11 -176.1(2) . . . . ?
P1 C13 C14 P2 -0.6(3) . . . . ?
P1 C13 C14 C15 -178.64(19) . . . . ?
P1 C13 C18 C17 179.2(2) . . . . ?
P2 C14 C15 C16 -178.4(2) . . . . ?
P2 C19 C20 P3 0.8(3) . . . . ?
P2 C19 C20 C21 -175.4(2) . . . . ?
P2 C19 C24 C23 177.6(2) . . . . ?
P3 C20 C21 C22 -178.5(2) . . . . ?
P3 C25 C26 C27 177.2(2) . . . . ?
P3 C25 C30 C29 -176.2(2) . . . . ?
P3 C31 C32 C33 178.9(3) . . . . ?
P3 C31 C36 C35 -178.3(2) . . . . ?
C1 P1 C7 C8 112.9(3) . . . . ?
C1 P1 C7 C12 -72.3(2) . . . . ?
C1 P1 C13 C14 126.2(2) . . . . ?
C1 P1 C13 C18 -51.4(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C1 C6 C5 0.9(4) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C3 C4 C5 C6 -1.6(5) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C6 C1 C2 C3 -1.3(4) . . . . ?
C7 P1 C1 C2 4.8(3) . . . . ?
C7 P1 C1 C6 -178.4(2) . . . . ?
C7 P1 C13 C14 -128.7(2) . . . . ?
C7 P1 C13 C18 53.7(3) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C8 C7 C12 C11 -1.0(4) . . . . ?
C8 C9 C10 C11 -0.7(5) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C11 C12 C7 0.5(5) . . . . ?
C12 C7 C8 C9 0.6(4) . . . . ?
C13 P1 C1 C2 111.9(2) . . . . ?
C13 P1 C1 C6 -71.3(2) . . . . ?
C13 P1 C7 C8 10.0(3) . . . . ?
C13 P1 C7 C12 -175.3(2) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 P2 C19 C20 -119.1(2) . . . . ?
C14 P2 C19 C24 63.2(2) . . . . ?
C14 C13 C18 C17 1.6(4) . . . . ?
C14 C15 C16 C17 1.2(4) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C17 C18 C13 -1.0(4) . . . . ?
C18 C13 C14 P2 177.1(2) . . . . ?
C18 C13 C14 C15 -0.9(4) . . . . ?
C19 P2 C14 C13 114.2(2) . . . . ?
C19 P2 C14 C15 -67.8(2) . . . . ?
C19 C20 C21 C22 -2.7(4) . . . . ?
C20 P3 C25 C26 -110.3(3) . . . . ?
C20 P3 C25 C30 68.1(2) . . . . ?
C20 P3 C31 C32 -5.4(3) . . . . ?
C20 P3 C31 C36 175.2(2) . . . . ?
C20 C19 C24 C23 -0.1(4) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
C21 C22 C23 C24 1.9(5) . . . . ?
C22 C23 C24 C19 -2.1(4) . . . . ?
C24 C19 C20 P3 178.7(2) . . . . ?
C24 C19 C20 C21 2.5(4) . . . . ?
C25 P3 C20 C19 -124.8(2) . . . . ?
C25 P3 C20 C21 51.2(2) . . . . ?
C25 P3 C31 C32 -105.9(3) . . . . ?
C25 P3 C31 C36 74.7(2) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
C26 C25 C30 C29 2.3(5) . . . . ?
C26 C27 C28 C29 1.5(4) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C28 C29 C30 C25 -1.6(5) . . . . ?
C30 C25 C26 C27 -1.1(4) . . . . ?
C31 P3 C20 C19 132.7(2) . . . . ?
C31 P3 C20 C21 -51.4(3) . . . . ?
C31 P3 C25 C26 -3.1(3) . . . . ?
C31 P3 C25 C30 175.2(2) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C32 C31 C36 C35 2.2(4) . . . . ?
C32 C33 C34 C35 0.6(6) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C34 C35 C36 C31 -1.3(5) . . . . ?
C36 C31 C32 C33 -1.7(5) . . . . ?
Ni2 P5 C40 C41 136.8(2) . . . . ?
Ni2 P5 C40 C45 -45.3(2) . . . . ?
Ni2 P5 C46 C47 -57.4(2) . . . . ?
Ni2 P5 C46 C51 123.4(2) . . . . ?
Ni2 P5 C52 C53 2.1(2) . . . . ?
Ni2 P5 C52 C57 178.7(2) . . . . ?
Ni2 P6 C53 C52 -7.5(2) . . . . ?
Ni2 P6 C53 C54 176.5(2) . . . . ?
Ni2 P6 C58 C59 -2.5(2) . . . . ?
Ni2 P6 C58 C63 175.5(2) . . . . ?
Ni2 P7 C59 C58 0.4(2) . . . . ?
Ni2 P7 C59 C60 -176.9(2) . . . . ?
Ni2 P7 C64 C65 -129.5(2) . . . . ?
Ni2 P7 C64 C69 47.7(2) . . . . ?
Ni2 P7 C70 C71 -111.7(2) . . . . ?
Ni2 P7 C70 C75 63.7(2) . . . . ?
P5 C40 C41 C42 177.7(2) . . . . ?
P5 C40 C45 C44 -176.9(2) . . . . ?
P5 C46 C47 C48 -176.5(2) . . . . ?
P5 C46 C51 C50 176.7(2) . . . . ?
P5 C52 C53 P6 3.4(3) . . . . ?
P5 C52 C53 C54 179.7(2) . . . . ?
P5 C52 C57 C56 179.5(2) . . . . ?
P6 C53 C54 C55 176.2(2) . . . . ?
P6 C58 C59 P7 1.4(3) . . . . ?
P6 C58 C59 C60 178.7(2) . . . . ?
P6 C58 C63 C62 -178.9(2) . . . . ?
P7 C59 C60 C61 177.6(2) . . . . ?
P7 C64 C65 C66 175.9(2) . . . . ?
P7 C64 C69 C68 -177.4(2) . . . . ?
P7 C70 C71 C72 176.5(3) . . . . ?
P7 C70 C75 C74 -178.7(3) . . . . ?
C40 P5 C46 C47 79.2(2) . . . . ?
C40 P5 C46 C51 -100.0(3) . . . . ?
C40 P5 C52 C53 -124.7(2) . . . . ?
C40 P5 C52 C57 51.9(2) . . . . ?
C40 C41 C42 C43 -0.8(4) . . . . ?
C41 C40 C45 C44 1.2(4) . . . . ?
C41 C42 C43 C44 0.9(4) . . . . ?
C42 C43 C44 C45 0.2(4) . . . . ?
C43 C44 C45 C40 -1.2(4) . . . . ?
C45 C40 C41 C42 -0.2(4) . . . . ?
C46 P5 C40 C41 0.4(3) . . . . ?
C46 P5 C40 C45 178.4(2) . . . . ?
C46 P5 C52 C53 132.6(2) . . . . ?
C46 P5 C52 C57 -50.8(2) . . . . ?
C46 C47 C48 C49 -1.2(5) . . . . ?
C47 C46 C51 C50 -2.5(4) . . . . ?
C47 C48 C49 C50 -0.5(5) . . . . ?
C48 C49 C50 C51 0.7(5) . . . . ?
C49 C50 C51 C46 0.8(5) . . . . ?
C51 C46 C47 C48 2.7(4) . . . . ?
C52 P5 C40 C41 -106.9(2) . . . . ?
C52 P5 C40 C45 71.1(2) . . . . ?
C52 P5 C46 C47 -179.5(2) . . . . ?
C52 P5 C46 C51 1.4(3) . . . . ?
C52 C53 C54 C55 0.2(4) . . . . ?
C53 P6 C58 C59 112.0(2) . . . . ?
C53 P6 C58 C63 -70.0(3) . . . . ?
C53 C52 C57 C56 -4.0(4) . . . . ?
C53 C54 C55 C56 -2.4(4) . . . . ?
C54 C55 C56 C57 1.3(4) . . . . ?
C55 C56 C57 C52 1.9(4) . . . . ?
C57 C52 C53 P6 -173.31(19) . . . . ?
C57 C52 C53 C54 3.0(4) . . . . ?
C58 P6 C53 C52 -122.7(2) . . . . ?
C58 P6 C53 C54 61.3(2) . . . . ?
C58 C59 C60 C61 0.4(4) . . . . ?
C59 P7 C64 C65 113.6(2) . . . . ?
C59 P7 C64 C69 -69.2(2) . . . . ?
C59 P7 C70 C71 9.9(3) . . . . ?
C59 P7 C70 C75 -174.6(2) . . . . ?
C59 C58 C63 C62 -1.0(4) . . . . ?
C59 C60 C61 C62 -1.1(5) . . . . ?
C60 C61 C62 C63 0.8(5) . . . . ?
C61 C62 C63 C58 0.3(4) . . . . ?
C63 C58 C59 P7 -176.7(2) . . . . ?
C63 C58 C59 C60 0.6(4) . . . . ?
C64 P7 C59 C58 125.7(2) . . . . ?
C64 P7 C59 C60 -51.5(3) . . . . ?
C64 P7 C70 C71 112.7(3) . . . . ?
C64 P7 C70 C75 -71.8(2) . . . . ?
C64 C65 C66 C67 1.7(4) . . . . ?
C65 C64 C69 C68 -0.1(4) . . . . ?
C65 C66 C67 C68 -0.8(5) . . . . ?
C66 C67 C68 C69 -0.5(5) . . . . ?
C67 C68 C69 C64 1.0(5) . . . . ?
C69 C64 C65 C66 -1.2(4) . . . . ?
C70 P7 C59 C58 -129.6(2) . . . . ?
C70 P7 C59 C60 53.2(3) . . . . ?
C70 P7 C64 C65 6.9(3) . . . . ?
C70 P7 C64 C69 -176.0(2) . . . . ?
C70 C71 C72 C73 1.6(5) . . . . ?
C71 C70 C75 C74 -2.9(4) . . . . ?
C71 C72 C73 C74 -2.3(6) . . . . ?
C72 C73 C74 C75 0.5(5) . . . . ?
C73 C74 C75 C70 2.2(5) . . . . ?
C75 C70 C71 C72 1.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1557137'
_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H63 Fe O3 P5'
_chemical_formula_weight         922.70

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'
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           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   11.509(3)
_cell_length_b                   11.656(3)
_cell_length_c                   19.386(5)
_cell_angle_alpha                99.039(2)
_cell_angle_beta                 103.741(2)
_cell_angle_gamma                108.331(2)
_cell_volume                     2321.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.56

_exptl_crystal_description       Parallelogram
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    0.539
_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      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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30652
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         27.58
_reflns_number_total             10669
_reflns_number_gt                9110
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0501P)²+3.1903P] 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         10669
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.26528(3) 0.34152(3) 0.184707(16) 0.01481(8) Uani 1 1 d . . .
P1 P 0.21599(5) 0.46045(5) 0.26720(3) 0.01553(11) Uani 1 1 d . . .
P2 P 0.42815(5) 0.51834(5) 0.19902(3) 0.01627(11) Uani 1 1 d . . .
P3 P 0.31553(5) 0.21969(5) 0.10369(3) 0.02018(12) Uani 1 1 d . . .
P8 P 0.09703(5) 0.35130(5) 0.10207(3) 0.01965(12) Uani 1 1 d . . .
P10 P 0.31991(5) 0.25658(5) 0.27807(3) 0.01787(11) Uani 1 1 d . . .
O1 O 0.11840(15) 0.52310(15) 0.25211(8) 0.0227(3) Uani 1 1 d . . .
C36 C 0.3457(2) 0.6757(2) 0.02582(14) 0.0285(5) Uani 1 1 d . . .
H36 H 0.3316 0.6539 -0.0245 0.034 Uiso 1 1 calc R . .
C37 C 0.3396(3) 0.7872(2) 0.05827(15) 0.0349(6) Uani 1 1 d . . .
H37 H 0.3218 0.8408 0.0301 0.042 Uiso 1 1 calc R . .
C38 C 0.3600(3) 0.8182(2) 0.13298(16) 0.0404(6) Uani 1 1 d . . .
H38 H 0.3534 0.8918 0.1549 0.048 Uiso 1 1 calc R . .
C39 C 0.3906(3) 0.7401(2) 0.17581(14) 0.0305(5) Uani 1 1 d . . .
H39 H 0.4067 0.7634 0.2263 0.037 Uiso 1 1 calc R . .
C40 C 0.3728(2) 0.5964(2) 0.06808(13) 0.0251(5) Uani 1 1 d . . .
H40 H 0.3746 0.5208 0.0454 0.030 Uiso 1 1 calc R . .
C41 C 0.39752(19) 0.62767(19) 0.14406(12) 0.0189(4) Uani 1 1 d . . .
C42 C 0.7706(3) 0.5868(4) 0.14711(17) 0.0532(9) Uani 1 1 d . . .
H42 H 0.8086 0.6241 0.1149 0.064 Uiso 1 1 calc R . .
C43 C 0.8348(2) 0.5349(3) 0.19341(15) 0.0374(6) Uani 1 1 d . . .
H43 H 0.9158 0.5362 0.1928 0.045 Uiso 1 1 calc R . .
C44 C 0.6483(2) 0.5853(3) 0.14705(15) 0.0416(7) Uani 1 1 d . . .
H44 H 0.6067 0.6221 0.1153 0.050 Uiso 1 1 calc R . .
C45 C 0.7785(3) 0.4810(3) 0.24057(19) 0.0436(7) Uani 1 1 d . . .
H45 H 0.8214 0.4454 0.2726 0.052 Uiso 1 1 calc R . .
C46 C 0.6567(3) 0.4789(3) 0.24117(19) 0.0415(7) Uani 1 1 d . . .
H46 H 0.6201 0.4427 0.2741 0.050 Uiso 1 1 calc R . .
C47 C 0.5893(2) 0.5298(2) 0.19346(12) 0.0213(4) Uani 1 1 d . . .
C48 C 0.7399(2) 0.4181(3) 0.43502(15) 0.0362(6) Uani 1 1 d . . .
H48 H 0.8249 0.4543 0.4648 0.043 Uiso 1 1 calc R . .
C49 C 0.7026(3) 0.3157(3) 0.37684(14) 0.0345(6) Uani 1 1 d . . .
H49 H 0.7623 0.2814 0.3683 0.041 Uiso 1 1 calc R . .
C50 C 0.6493(2) 0.4665(2) 0.44875(14) 0.0315(5) Uani 1 1 d . . .
H50 H 0.6735 0.5350 0.4881 0.038 Uiso 1 1 calc R . .
C51 C 0.5764(2) 0.2634(2) 0.33090(13) 0.0286(5) Uani 1 1 d . . .
H51 H 0.5532 0.1956 0.2913 0.034 Uiso 1 1 calc R . .
C52 C 0.5228(2) 0.4129(2) 0.40377(12) 0.0240(4) Uani 1 1 d . . .
H52 H 0.4627 0.4452 0.4140 0.029 Uiso 1 1 calc R . .
C53 C 0.4835(2) 0.3112(2) 0.34334(12) 0.0215(4) Uani 1 1 d . . .
C54 C 0.2859(3) -0.1006(3) 0.30146(16) 0.0414(7) Uani 1 1 d . . .
H54 H 0.3313 -0.1366 0.3319 0.050 Uiso 1 1 calc R . .
C55 C 0.3359(3) 0.0275(2) 0.30863(15) 0.0332(5) Uani 1 1 d . . .
H55 H 0.4140 0.0762 0.3440 0.040 Uiso 1 1 calc R . .
C56 C 0.1705(3) -0.1744(2) 0.25005(17) 0.0461(8) Uani 1 1 d . . .
H56 H 0.1378 -0.2601 0.2452 0.055 Uiso 1 1 calc R . .
C57 C 0.1035(3) -0.1198(2) 0.20556(16) 0.0432(7) Uani 1 1 d . . .
H57 H 0.0248 -0.1690 0.1708 0.052 Uiso 1 1 calc R . .
C58 C 0.1531(3) 0.0092(2) 0.21245(14) 0.0318(5) Uani 1 1 d . . .
H58 H 0.1066 0.0449 0.1825 0.038 Uiso 1 1 calc R . .
C59 C 0.2702(2) 0.0839(2) 0.26330(13) 0.0245(5) Uani 1 1 d . . .
C60 C 0.1160(2) 0.2245(2) 0.42909(13) 0.0293(5) Uani 1 1 d . . .
H60 H 0.0975 0.1769 0.4621 0.035 Uiso 1 1 calc R . .
C61 C 0.0594(2) 0.3118(2) 0.41799(13) 0.0279(5) Uani 1 1 d . . .
H61 H 0.0010 0.3206 0.4425 0.034 Uiso 1 1 calc R . .
C62 C 0.0893(2) 0.3857(2) 0.37065(12) 0.0231(4) Uani 1 1 d . . .
H62 H 0.0527 0.4455 0.3641 0.028 Uiso 1 1 calc R . .
C63 C 0.17456(19) 0.37007(19) 0.33274(11) 0.0183(4) Uani 1 1 d . . .
C64 C 0.2272(2) 0.27944(19) 0.34128(11) 0.0182(4) Uani 1 1 d . . .
C65 C 0.2000(2) 0.2081(2) 0.39134(13) 0.0250(5) Uani 1 1 d . . .
H65 H 0.2382 0.1498 0.3991 0.030 Uiso 1 1 calc R . .
C66 C 0.5062(3) 0.7461(2) 0.43354(14) 0.0343(6) Uani 1 1 d . . .
H66 H 0.5188 0.7906 0.4806 0.041 Uiso 1 1 calc R . .
C67 C 0.3879(2) 0.6537(2) 0.39430(12) 0.0266(5) Uani 1 1 d . . .
H67 H 0.3208 0.6374 0.4147 0.032 Uiso 1 1 calc R . .
C68 C 0.6063(3) 0.7727(2) 0.40295(15) 0.0363(6) Uani 1 1 d . . .
H68 H 0.6856 0.8346 0.4296 0.044 Uiso 1 1 calc R . .
C69 C 0.5878(2) 0.7068(2) 0.33254(14) 0.0287(5) Uani 1 1 d . . .
H69 H 0.6543 0.7253 0.3117 0.034 Uiso 1 1 calc R . .
C70 C 0.4693(2) 0.61269(19) 0.29297(12) 0.0196(4) Uani 1 1 d . . .
C71 C 0.3696(2) 0.58500(19) 0.32395(12) 0.0188(4) Uani 1 1 d . . .
C72 C -0.0536(2) 0.2702(3) 0.11925(15) 0.0335(5) Uani 1 1 d . . .
H72A H -0.1233 0.2822 0.0866 0.050 Uiso 1 1 calc R . .
H72B H -0.0477 0.3032 0.1691 0.050 Uiso 1 1 calc R . .
H72C H -0.0687 0.1826 0.1111 0.050 Uiso 1 1 calc R . .
C73 C 0.0787(2) 0.4996(2) 0.09317(13) 0.0245(5) Uani 1 1 d . . .
H73A H 0.1312 0.5374 0.0650 0.037 Uiso 1 1 calc R . .
H73B H 0.1050 0.5546 0.1410 0.037 Uiso 1 1 calc R . .
H73C H -0.0098 0.4843 0.0688 0.037 Uiso 1 1 calc R . .
C74 C 0.0500(3) 0.2793(3) 0.00317(13) 0.0356(6) Uani 1 1 d . . .
H74A H -0.0326 0.2808 -0.0206 0.053 Uiso 1 1 calc R . .
H74B H 0.0456 0.1945 -0.0041 0.053 Uiso 1 1 calc R . .
H74C H 0.1125 0.3252 -0.0173 0.053 Uiso 1 1 calc R . .
C76 C 0.3635(2) 0.2776(2) 0.02798(13) 0.0292(5) Uani 1 1 d . . .
H76A H 0.4399 0.3515 0.0476 0.044 Uiso 1 1 calc R . .
H76B H 0.2955 0.2970 -0.0011 0.044 Uiso 1 1 calc R . .
H76C H 0.3801 0.2146 -0.0021 0.044 Uiso 1 1 calc R . .
C77 C 0.4502(3) 0.1697(3) 0.13560(15) 0.0345(6) Uani 1 1 d . . .
H77A H 0.4574 0.1166 0.0950 0.052 Uiso 1 1 calc R . .
H77B H 0.4355 0.1247 0.1721 0.052 Uiso 1 1 calc R . .
H77C H 0.5283 0.2417 0.1565 0.052 Uiso 1 1 calc R . .
C84 C 0.1939(3) 0.0644(2) 0.05230(14) 0.0328(5) Uani 1 1 d . . .
H84A H 0.2120 0.0369 0.0081 0.049 Uiso 1 1 calc R . .
H84B H 0.1101 0.0695 0.0401 0.049 Uiso 1 1 calc R . .
H84C H 0.1962 0.0061 0.0820 0.049 Uiso 1 1 calc R . .
O3 O 0.1130(3) 0.9318(3) 0.47871(17) 0.0822(9) Uani 1 1 d . . .
C100 C 0.1778(5) 0.8488(5) 0.4699(2) 0.0800(13) Uani 1 1 d . . .
H10A H 0.2119 0.8326 0.5166 0.096 Uiso 1 1 calc R . .
H10B H 0.2485 0.8842 0.4512 0.096 Uiso 1 1 calc R . .
C101 C 0.0818(5) 0.7300(4) 0.4165(3) 0.0809(15) Uani 1 1 d . . .
H10C H 0.1151 0.7044 0.3777 0.097 Uiso 1 1 calc R . .
H10D H 0.0608 0.6633 0.4411 0.097 Uiso 1 1 calc R . .
C102 C -0.0335(4) 0.7610(4) 0.3865(2) 0.0654(10) Uani 1 1 d . . .
H10E H -0.0642 0.7340 0.3334 0.078 Uiso 1 1 calc R . .
H10F H -0.1025 0.7220 0.4056 0.078 Uiso 1 1 calc R . .
C103 C 0.0131(4) 0.8980(4) 0.4117(2) 0.0664(10) Uani 1 1 d . . .
H10G H 0.0455 0.9365 0.3758 0.080 Uiso 1 1 calc R . .
H10H H -0.0557 0.9247 0.4192 0.080 Uiso 1 1 calc R . .
C108 C 0.8045(5) 0.9594(5) 0.1619(3) 0.0868(14) Uani 1 1 d . . .
H10I H 0.8787 1.0186 0.1547 0.104 Uiso 1 1 calc R . .
H10J H 0.7848 0.8774 0.1311 0.104 Uiso 1 1 calc R . .
C107 C 0.7030(6) 0.9951(8) 0.1468(4) 0.128(2) Uani 1 1 d . . .
H10K H 0.6240 0.9227 0.1248 0.153 Uiso 1 1 calc R . .
H10L H 0.7108 1.0479 0.1128 0.153 Uiso 1 1 calc R . .
O5 O 0.7012(6) 1.0724(5) 0.2244(4) 0.207(3) Uani 1 1 d . . .
C109 C 0.7687(9) 1.0176(7) 0.2779(4) 0.167(4) Uani 1 1 d . . .
H10M H 0.8319 1.0825 0.3198 0.200 Uiso 1 1 calc R . .
H10N H 0.7080 0.9594 0.2950 0.200 Uiso 1 1 calc R . .
C110 C 0.8274(11) 0.9569(10) 0.2387(4) 0.206(6) Uani 1 1 d . . .
H11A H 0.7989 0.8703 0.2410 0.248 Uiso 1 1 calc R . .
H11B H 0.9194 0.9936 0.2630 0.248 Uiso 1 1 calc R . .
H1 H 0.150(3) 0.233(3) 0.1814(18) 0.051(9) 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 P2 2.2319(7) . ?
Fe1 P1 2.2427(7) . ?
Fe1 P8 2.2476(7) . ?
Fe1 P10 2.2507(7) . ?
Fe1 P3 2.2505(7) . ?
Fe1 H1 1.50(3) . ?
P1 O1 1.5189(15) . ?
P1 C63 1.829(2) . ?
P1 C71 1.844(2) . ?
P2 C70 1.840(2) . ?
P2 C47 1.847(2) . ?
P2 C41 1.848(2) . ?
P3 C77 1.830(2) . ?
P3 C76 1.837(2) . ?
P3 C84 1.845(2) . ?
P8 C72 1.830(2) . ?
P8 C73 1.835(2) . ?
P8 C74 1.841(3) . ?
P10 C64 1.846(2) . ?
P10 C53 1.847(2) . ?
P10 C59 1.865(2) . ?
C36 C37 1.383(4) . ?
C36 C40 1.386(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.380(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.394(3) . ?
C38 H38 0.9300 . ?
C39 C41 1.392(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.397(3) . ?
C40 H40 0.9300 . ?
C42 C43 1.362(4) . ?
C42 C44 1.401(4) . ?
C42 H42 0.9300 . ?
C43 C45 1.363(4) . ?
C43 H43 0.9300 . ?
C44 C47 1.373(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.396(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.390(3) . ?
C46 H46 0.9300 . ?
C48 C49 1.381(4) . ?
C48 C50 1.390(4) . ?
C48 H48 0.9300 . ?
C49 C51 1.390(3) . ?
C49 H49 0.9300 . ?
C50 C52 1.387(3) . ?
C50 H50 0.9300 . ?
C51 C53 1.403(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.399(3) . ?
C52 H52 0.9300 . ?
C54 C56 1.371(5) . ?
C54 C55 1.391(4) . ?
C54 H54 0.9300 . ?
C55 C59 1.398(3) . ?
C55 H55 0.9300 . ?
C56 C57 1.382(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.402(3) . ?
C57 H57 0.9300 . ?
C58 C59 1.381(4) . ?
C58 H58 0.9300 . ?
C60 C65 1.384(3) . ?
C60 C61 1.387(3) . ?
C60 H60 0.9300 . ?
C61 C62 1.384(3) . ?
C61 H61 0.9300 . ?
C62 C63 1.397(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.386(3) . ?
C64 C65 1.402(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.386(4) . ?
C66 C68 1.390(4) . ?
C66 H66 0.9300 . ?
C67 C71 1.400(3) . ?
C67 H67 0.9300 . ?
C68 C69 1.389(4) . ?
C68 H68 0.9300 . ?
C69 C70 1.396(3) . ?
C69 H69 0.9300 . ?
C70 C71 1.392(3) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
O3 C100 1.408(5) . ?
O3 C103 1.417(5) . ?
C100 C101 1.501(7) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C101 C102 1.494(6) . ?
C101 H10C 0.9700 . ?
C101 H10D 0.9700 . ?
C102 C103 1.472(5) . ?
C102 H10E 0.9700 . ?
C102 H10F 0.9700 . ?
C103 H10G 0.9700 . ?
C103 H10H 0.9700 . ?
C108 C107 1.344(8) . ?
C108 C110 1.456(9) . ?
C108 H10I 0.9700 . ?
C108 H10J 0.9700 . ?
C107 O5 1.635(9) . ?
C107 H10K 0.9700 . ?
C107 H10L 0.9700 . ?
O5 C109 1.491(8) . ?
C109 C110 1.383(10) . ?
C109 H10M 0.9700 . ?
C109 H10N 0.9700 . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?

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
P2 Fe1 P1 83.87(3) . . ?
P2 Fe1 P8 104.98(3) . . ?
P1 Fe1 P8 85.46(3) . . ?
P2 Fe1 P10 108.26(3) . . ?
P1 Fe1 P10 83.47(3) . . ?
P8 Fe1 P10 143.48(2) . . ?
P2 Fe1 P3 96.68(3) . . ?
P1 Fe1 P3 178.75(2) . . ?
P8 Fe1 P3 95.48(3) . . ?
P10 Fe1 P3 95.29(3) . . ?
P2 Fe1 H1 172.7(13) . . ?
P1 Fe1 H1 88.8(13) . . ?
P8 Fe1 H1 73.7(13) . . ?
P10 Fe1 H1 71.4(12) . . ?
P3 Fe1 H1 90.6(13) . . ?
O1 P1 C63 105.81(9) . . ?
O1 P1 C71 106.23(9) . . ?
C63 P1 C71 101.76(9) . . ?
O1 P1 Fe1 127.40(7) . . ?
C63 P1 Fe1 107.05(7) . . ?
C71 P1 Fe1 105.86(7) . . ?
C70 P2 C47 100.90(10) . . ?
C70 P2 C41 101.57(10) . . ?
C47 P2 C41 99.99(10) . . ?
C70 P2 Fe1 107.34(7) . . ?
C47 P2 Fe1 125.53(7) . . ?
C41 P2 Fe1 117.98(7) . . ?
C77 P3 C76 97.08(12) . . ?
C77 P3 C84 97.64(13) . . ?
C76 P3 C84 100.02(12) . . ?
C77 P3 Fe1 119.65(9) . . ?
C76 P3 Fe1 119.50(8) . . ?
C84 P3 Fe1 118.39(9) . . ?
C72 P8 C73 100.57(12) . . ?
C72 P8 C74 98.75(13) . . ?
C73 P8 C74 96.57(12) . . ?
C72 P8 Fe1 110.65(9) . . ?
C73 P8 Fe1 122.58(8) . . ?
C74 P8 Fe1 123.24(9) . . ?
C64 P10 C53 100.73(10) . . ?
C64 P10 C59 96.85(10) . . ?
C53 P10 C59 101.48(10) . . ?
C64 P10 Fe1 108.08(7) . . ?
C53 P10 Fe1 123.95(7) . . ?
C59 P10 Fe1 120.83(8) . . ?
C37 C36 C40 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C40 C36 H36 119.9 . . ?
C38 C37 C36 119.3(2) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C37 C38 C39 120.5(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C41 C39 C38 120.9(2) . . ?
C41 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C36 C40 C41 121.4(2) . . ?
C36 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C39 C41 C40 117.6(2) . . ?
C39 C41 P2 121.58(17) . . ?
C40 C41 P2 120.68(16) . . ?
C43 C42 C44 121.3(3) . . ?
C43 C42 H42 119.4 . . ?
C44 C42 H42 119.4 . . ?
C42 C43 C45 118.9(2) . . ?
C42 C43 H43 120.5 . . ?
C45 C43 H43 120.5 . . ?
C47 C44 C42 120.6(3) . . ?
C47 C44 H44 119.7 . . ?
C42 C44 H44 119.7 . . ?
C43 C45 C46 120.4(3) . . ?
C43 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 121.3(3) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C44 C47 C46 117.5(2) . . ?
C44 C47 P2 125.72(18) . . ?
C46 C47 P2 116.79(18) . . ?
C49 C48 C50 119.5(2) . . ?
C49 C48 H48 120.3 . . ?
C50 C48 H48 120.3 . . ?
C48 C49 C51 120.5(2) . . ?
C48 C49 H49 119.8 . . ?
C51 C49 H49 119.8 . . ?
C52 C50 C48 120.1(2) . . ?
C52 C50 H50 120.0 . . ?
C48 C50 H50 120.0 . . ?
C49 C51 C53 121.1(2) . . ?
C49 C51 H51 119.5 . . ?
C53 C51 H51 119.5 . . ?
C50 C52 C53 121.5(2) . . ?
C50 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C52 C53 C51 117.4(2) . . ?
C52 C53 P10 119.78(16) . . ?
C51 C53 P10 122.46(18) . . ?
C56 C54 C55 120.7(3) . . ?
C56 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C54 C55 C59 120.8(3) . . ?
C54 C55 H55 119.6 . . ?
C59 C55 H55 119.6 . . ?
C54 C56 C57 119.1(2) . . ?
C54 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C56 C57 C58 120.5(3) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C59 C58 C57 120.7(3) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C58 C59 C55 118.1(2) . . ?
C58 C59 P10 118.24(18) . . ?
C55 C59 P10 122.95(19) . . ?
C65 C60 C61 120.4(2) . . ?
C65 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C62 C61 C60 120.3(2) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C63 119.6(2) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C64 C63 C62 120.33(19) . . ?
C64 C63 P1 117.00(15) . . ?
C62 C63 P1 122.61(16) . . ?
C63 C64 C65 119.57(19) . . ?
C63 C64 P10 114.69(15) . . ?
C65 C64 P10 125.57(16) . . ?
C60 C65 C64 119.8(2) . . ?
C60 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C67 C66 C68 120.4(2) . . ?
C67 C66 H66 119.8 . . ?
C68 C66 H66 119.8 . . ?
C66 C67 C71 119.9(2) . . ?
C66 C67 H67 120.0 . . ?
C71 C67 H67 120.0 . . ?
C69 C68 C66 119.9(2) . . ?
C69 C68 H68 120.0 . . ?
C66 C68 H68 120.0 . . ?
C68 C69 C70 120.0(2) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C71 C70 C69 120.1(2) . . ?
C71 C70 P2 114.42(16) . . ?
C69 C70 P2 125.49(18) . . ?
C70 C71 C67 119.6(2) . . ?
C70 C71 P1 117.01(16) . . ?
C67 C71 P1 123.32(17) . . ?
P8 C72 H72A 109.5 . . ?
P8 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
P8 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
P8 C73 H73A 109.5 . . ?
P8 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
P8 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
P8 C74 H74A 109.5 . . ?
P8 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
P8 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
P3 C76 H76A 109.5 . . ?
P3 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
P3 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
P3 C77 H77A 109.5 . . ?
P3 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
P3 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
P3 C84 H84A 109.5 . . ?
P3 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
P3 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C100 O3 C103 105.6(3) . . ?
O3 C100 C101 107.2(4) . . ?
O3 C100 H10A 110.3 . . ?
C101 C100 H10A 110.3 . . ?
O3 C100 H10B 110.3 . . ?
C101 C100 H10B 110.3 . . ?
H10A C100 H10B 108.5 . . ?
C102 C101 C100 104.6(3) . . ?
C102 C101 H10C 110.8 . . ?
C100 C101 H10C 110.8 . . ?
C102 C101 H10D 110.8 . . ?
C100 C101 H10D 110.8 . . ?
H10C C101 H10D 108.9 . . ?
C103 C102 C101 104.1(4) . . ?
C103 C102 H10E 110.9 . . ?
C101 C102 H10E 110.9 . . ?
C103 C102 H10F 110.9 . . ?
C101 C102 H10F 110.9 . . ?
H10E C102 H10F 109.0 . . ?
O3 C103 C102 106.1(3) . . ?
O3 C103 H10G 110.5 . . ?
C102 C103 H10G 110.5 . . ?
O3 C103 H10H 110.5 . . ?
C102 C103 H10H 110.5 . . ?
H10G C103 H10H 108.7 . . ?
C107 C108 C110 103.8(5) . . ?
C107 C108 H10I 111.0 . . ?
C110 C108 H10I 111.0 . . ?
C107 C108 H10J 111.0 . . ?
C110 C108 H10J 111.0 . . ?
H10I C108 H10J 109.0 . . ?
C108 C107 O5 107.3(5) . . ?
C108 C107 H10K 110.3 . . ?
O5 C107 H10K 110.3 . . ?
C108 C107 H10L 110.3 . . ?
O5 C107 H10L 110.3 . . ?
H10K C107 H10L 108.5 . . ?
C109 O5 C107 101.3(5) . . ?
C110 C109 O5 104.3(7) . . ?
C110 C109 H10M 110.9 . . ?
O5 C109 H10M 110.9 . . ?
C110 C109 H10N 110.9 . . ?
O5 C109 H10N 110.9 . . ?
H10M C109 H10N 108.9 . . ?
C109 C110 C108 116.5(6) . . ?
C109 C110 H11A 108.2 . . ?
C108 C110 H11A 108.2 . . ?
C109 C110 H11B 108.2 . . ?
C108 C110 H11B 108.2 . . ?
H11A C110 H11B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Fe1 P1 O1 97.22(9) . . . . ?
P8 Fe1 P1 O1 -8.40(9) . . . . ?
P10 Fe1 P1 O1 -153.54(9) . . . . ?
P3 Fe1 P1 O1 -146.7(11) . . . . ?
P2 Fe1 P1 C63 -136.41(7) . . . . ?
P8 Fe1 P1 C63 117.97(7) . . . . ?
P10 Fe1 P1 C63 -27.17(7) . . . . ?
P3 Fe1 P1 C63 -20.3(11) . . . . ?
P2 Fe1 P1 C71 -28.43(7) . . . . ?
P8 Fe1 P1 C71 -134.05(7) . . . . ?
P10 Fe1 P1 C71 80.81(7) . . . . ?
P3 Fe1 P1 C71 87.6(11) . . . . ?
P1 Fe1 P2 C70 29.15(7) . . . . ?
P8 Fe1 P2 C70 112.77(7) . . . . ?
P10 Fe1 P2 C70 -51.88(7) . . . . ?
P3 Fe1 P2 C70 -149.72(7) . . . . ?
P1 Fe1 P2 C47 146.96(9) . . . . ?
P8 Fe1 P2 C47 -129.43(9) . . . . ?
P10 Fe1 P2 C47 65.93(10) . . . . ?
P3 Fe1 P2 C47 -31.91(9) . . . . ?
P1 Fe1 P2 C41 -84.67(8) . . . . ?
P8 Fe1 P2 C41 -1.05(8) . . . . ?
P10 Fe1 P2 C41 -165.69(8) . . . . ?
P3 Fe1 P2 C41 96.47(8) . . . . ?
P2 Fe1 P3 C77 75.26(11) . . . . ?
P1 Fe1 P3 C77 -40.7(11) . . . . ?
P8 Fe1 P3 C77 -178.92(11) . . . . ?
P10 Fe1 P3 C77 -33.87(11) . . . . ?
P2 Fe1 P3 C76 -43.75(10) . . . . ?
P1 Fe1 P3 C76 -159.7(11) . . . . ?
P8 Fe1 P3 C76 62.07(10) . . . . ?
P10 Fe1 P3 C76 -152.88(10) . . . . ?
P2 Fe1 P3 C84 -165.95(10) . . . . ?
P1 Fe1 P3 C84 78.1(11) . . . . ?
P8 Fe1 P3 C84 -60.13(10) . . . . ?
P10 Fe1 P3 C84 84.92(10) . . . . ?
P2 Fe1 P8 C72 -148.59(10) . . . . ?
P1 Fe1 P8 C72 -66.19(10) . . . . ?
P10 Fe1 P8 C72 6.41(11) . . . . ?
P3 Fe1 P8 C72 112.97(10) . . . . ?
P2 Fe1 P8 C73 -30.33(9) . . . . ?
P1 Fe1 P8 C73 52.07(9) . . . . ?
P10 Fe1 P8 C73 124.67(9) . . . . ?
P3 Fe1 P8 C73 -128.77(9) . . . . ?
P2 Fe1 P8 C74 95.21(12) . . . . ?
P1 Fe1 P8 C74 177.61(12) . . . . ?
P10 Fe1 P8 C74 -109.79(12) . . . . ?
P3 Fe1 P8 C74 -3.23(12) . . . . ?
P2 Fe1 P10 C64 106.54(7) . . . . ?
P1 Fe1 P10 C64 25.23(7) . . . . ?
P8 Fe1 P10 C64 -48.00(8) . . . . ?
P3 Fe1 P10 C64 -154.62(7) . . . . ?
P2 Fe1 P10 C53 -10.58(9) . . . . ?
P1 Fe1 P10 C53 -91.89(9) . . . . ?
P8 Fe1 P10 C53 -165.12(9) . . . . ?
P3 Fe1 P10 C53 88.26(9) . . . . ?
P2 Fe1 P10 C59 -143.52(9) . . . . ?
P1 Fe1 P10 C59 135.17(9) . . . . ?
P8 Fe1 P10 C59 61.94(10) . . . . ?
P3 Fe1 P10 C59 -44.68(9) . . . . ?
C40 C36 C37 C38 -0.3(4) . . . . ?
C36 C37 C38 C39 2.0(4) . . . . ?
C37 C38 C39 C41 -1.9(4) . . . . ?
C37 C36 C40 C41 -1.6(4) . . . . ?
C38 C39 C41 C40 0.0(4) . . . . ?
C38 C39 C41 P2 -176.2(2) . . . . ?
C36 C40 C41 C39 1.7(3) . . . . ?
C36 C40 C41 P2 177.96(17) . . . . ?
C70 P2 C41 C39 -9.2(2) . . . . ?
C47 P2 C41 C39 -112.6(2) . . . . ?
Fe1 P2 C41 C39 107.77(19) . . . . ?
C70 P2 C41 C40 174.68(17) . . . . ?
C47 P2 C41 C40 71.26(19) . . . . ?
Fe1 P2 C41 C40 -68.37(18) . . . . ?
C44 C42 C43 C45 -0.2(5) . . . . ?
C43 C42 C44 C47 -0.7(5) . . . . ?
C42 C43 C45 C46 0.2(5) . . . . ?
C43 C45 C46 C47 0.8(5) . . . . ?
C42 C44 C47 C46 1.6(5) . . . . ?
C42 C44 C47 P2 -179.2(3) . . . . ?
C45 C46 C47 C44 -1.7(4) . . . . ?
C45 C46 C47 P2 179.0(2) . . . . ?
C70 P2 C47 C44 -116.0(2) . . . . ?
C41 P2 C47 C44 -12.0(3) . . . . ?
Fe1 P2 C47 C44 123.3(2) . . . . ?
C70 P2 C47 C46 63.3(2) . . . . ?
C41 P2 C47 C46 167.3(2) . . . . ?
Fe1 P2 C47 C46 -57.4(2) . . . . ?
C50 C48 C49 C51 1.9(4) . . . . ?
C49 C48 C50 C52 -0.6(4) . . . . ?
C48 C49 C51 C53 -1.5(4) . . . . ?
C48 C50 C52 C53 -1.1(4) . . . . ?
C50 C52 C53 C51 1.5(3) . . . . ?
C50 C52 C53 P10 -171.77(18) . . . . ?
C49 C51 C53 C52 -0.2(4) . . . . ?
C49 C51 C53 P10 172.9(2) . . . . ?
C64 P10 C53 C52 -37.1(2) . . . . ?
C59 P10 C53 C52 -136.47(18) . . . . ?
Fe1 P10 C53 C52 83.43(19) . . . . ?
C64 P10 C53 C51 149.9(2) . . . . ?
C59 P10 C53 C51 50.6(2) . . . . ?
Fe1 P10 C53 C51 -89.5(2) . . . . ?
C56 C54 C55 C59 -0.5(4) . . . . ?
C55 C54 C56 C57 -0.5(4) . . . . ?
C54 C56 C57 C58 0.4(4) . . . . ?
C56 C57 C58 C59 0.6(4) . . . . ?
C57 C58 C59 C55 -1.5(4) . . . . ?
C57 C58 C59 P10 -172.0(2) . . . . ?
C54 C55 C59 C58 1.4(4) . . . . ?
C54 C55 C59 P10 171.5(2) . . . . ?
C64 P10 C59 C58 81.9(2) . . . . ?
C53 P10 C59 C58 -175.63(19) . . . . ?
Fe1 P10 C59 C58 -33.9(2) . . . . ?
C64 P10 C59 C55 -88.1(2) . . . . ?
C53 P10 C59 C55 14.3(2) . . . . ?
Fe1 P10 C59 C55 156.05(18) . . . . ?
C65 C60 C61 C62 -1.9(4) . . . . ?
C60 C61 C62 C63 1.5(4) . . . . ?
C61 C62 C63 C64 1.2(3) . . . . ?
C61 C62 C63 P1 178.20(18) . . . . ?
O1 P1 C63 C64 163.90(16) . . . . ?
C71 P1 C63 C64 -85.28(18) . . . . ?
Fe1 P1 C63 C64 25.56(18) . . . . ?
O1 P1 C63 C62 -13.2(2) . . . . ?
C71 P1 C63 C62 97.66(19) . . . . ?
Fe1 P1 C63 C62 -151.51(17) . . . . ?
C62 C63 C64 C65 -3.5(3) . . . . ?
P1 C63 C64 C65 179.34(17) . . . . ?
C62 C63 C64 P10 172.00(17) . . . . ?
P1 C63 C64 P10 -5.1(2) . . . . ?
C53 P10 C64 C63 113.75(17) . . . . ?
C59 P10 C64 C63 -143.14(17) . . . . ?
Fe1 P10 C64 C63 -17.53(17) . . . . ?
C53 P10 C64 C65 -71.0(2) . . . . ?
C59 P10 C64 C65 32.1(2) . . . . ?
Fe1 P10 C64 C65 157.68(18) . . . . ?
C61 C60 C65 C64 -0.4(4) . . . . ?
C63 C64 C65 C60 3.1(3) . . . . ?
P10 C64 C65 C60 -171.90(18) . . . . ?
C68 C66 C67 C71 1.2(4) . . . . ?
C67 C66 C68 C69 0.2(4) . . . . ?
C66 C68 C69 C70 -0.9(4) . . . . ?
C68 C69 C70 C71 0.1(3) . . . . ?
C68 C69 C70 P2 179.09(19) . . . . ?
C47 P2 C70 C71 -156.65(16) . . . . ?
C41 P2 C70 C71 100.65(16) . . . . ?
Fe1 P2 C70 C71 -23.79(16) . . . . ?
C47 P2 C70 C69 24.3(2) . . . . ?
C41 P2 C70 C69 -78.4(2) . . . . ?
Fe1 P2 C70 C69 157.17(18) . . . . ?
C69 C70 C71 C67 1.4(3) . . . . ?
P2 C70 C71 C67 -177.74(16) . . . . ?
C69 C70 C71 P1 179.36(17) . . . . ?
P2 C70 C71 P1 0.3(2) . . . . ?
C66 C67 C71 C70 -2.0(3) . . . . ?
C66 C67 C71 P1 -179.89(18) . . . . ?
O1 P1 C71 C70 -114.68(16) . . . . ?
C63 P1 C71 C70 134.81(16) . . . . ?
Fe1 P1 C71 C70 23.07(17) . . . . ?
O1 P1 C71 C67 63.24(19) . . . . ?
C63 P1 C71 C67 -47.3(2) . . . . ?
Fe1 P1 C71 C67 -159.01(16) . . . . ?
C103 O3 C100 C101 -28.5(5) . . . . ?
O3 C100 C101 C102 9.7(5) . . . . ?
C100 C101 C102 C103 11.8(4) . . . . ?
C100 O3 C103 C102 36.5(5) . . . . ?
C101 C102 C103 O3 -29.5(4) . . . . ?
C110 C108 C107 O5 24.4(8) . . . . ?
C108 C107 O5 C109 -26.2(8) . . . . ?
C107 O5 C109 C110 15.5(9) . . . . ?
O5 C109 C110 C108 -2.1(12) . . . . ?
C107 C108 C110 C109 -15.5(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_20170704-15
_database_code_depnum_ccdc_archive 'CCDC 1561097'
_audit_update_record             
;
2017-07-10 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_audit_creation_date             2017-07-10
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H43 Co0.97 O P5, 2(C4 H8 O)'
_chemical_formula_sum            'C50 H62 Co O3 P5'
_chemical_formula_weight         924.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4187(4)
_cell_length_b                   11.7446(4)
_cell_length_c                   18.9017(4)
_cell_angle_alpha                98.822(2)
_cell_angle_beta                 103.269(3)
_cell_angle_gamma                106.982(3)
_cell_volume                     2292.52(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9496
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.5150
_cell_measurement_theta_min      4.2280
_exptl_absorpt_coefficient_mu    4.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.22a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23807
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         4.217
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.9938
_diffrn_measured_fraction_theta_max 0.9622
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  12.00   0.50    0.50    --    0.00  37.00   0.00   54
  2  ω    -20.00  17.00   0.50    0.50    --    0.00 -37.00 120.00   74
  3  ω    -88.00 -39.00   0.50    0.50    --    0.00 -37.00 120.00   98
  4  ω     59.00  86.00   0.50    0.50    --    0.00  37.00   0.00   54
  5  ω    140.00 167.00   0.50    6.00    --   94.60  45.00 120.00   54
  6  ω      6.00  31.00   0.50    6.00    --   94.60 -15.00   0.00   50
  7  ω     51.00  78.00   0.50    6.00    --   94.60 -30.00   0.00   54
  8  ω     10.00  37.00   0.50    6.00    --   94.60 -30.00   0.00   54
  9  ω     72.00 100.00   0.50    6.00    --   94.60 -15.00   0.00   56
 10  ω     76.00 121.00   0.50    6.00    --   94.60  45.00 120.00   90
 11  ω     78.00 183.00   0.50    6.00    --   94.60  30.00 -30.00  210
 12  ω     23.00  90.00   0.50    6.00    --   94.60 -77.00  60.00  134
 13  ω    -80.00 -54.00   0.50    0.50    --    0.00 -57.00-120.00   52
 14  ω    -17.00   8.00   0.50    0.50    --    0.00 -19.00  90.00   50
 15  ω    -49.00 -11.00   0.50    0.50    --    0.00 -57.00-120.00   76
 16  ω    -88.00 -59.00   0.50    0.50    --    0.00 -37.00 -60.00   58
 17  ω    -50.00  13.00   0.50    0.50    --    0.00 -37.00   0.00  126
 18  ω     44.00  71.00   0.50    5.00    --   94.60 -82.00  30.00   54
 19  ω     25.00 126.00   0.50    5.00    --   94.60 -82.00 150.00  202
 20  ω    112.00 138.00   0.50    5.00    --   94.60   0.00 -30.00   52
 21  ω     67.00 125.00   0.50    5.00    --   94.60 -82.00   0.00  116
 22  ω      5.00  94.00   0.50    5.00    --   94.60 -61.00 150.00  178
 23  ω     15.00 125.00   0.50    5.00    --   94.60 -82.00-120.00  220
 24  ω      6.00  38.00   0.50    5.00    --   94.60 -15.00 -30.00   64
 25  ω     59.00 103.00   0.50    5.00    --   94.60 -15.00 -30.00   88
 26  ω     84.00 125.00   0.50    5.00    --   94.60 -82.00 -60.00   82
 27  ω     79.00 105.00   0.50    5.00    --   94.60 -82.00  90.00   52
 28  ω     10.00 118.00   0.50    5.00    --   94.60 -61.00-120.00  216
 29  ω     81.00 123.00   0.50    5.00    --   94.60 -82.00  30.00   84
 30  ω    159.00 184.00   0.50    5.00    --   94.60   0.00 -30.00   50
 31  ω      5.00  52.00   0.50    5.00    --   94.60 -30.00 -90.00   94
 32  ω     59.00 102.00   0.50    5.00    --   94.60 -30.00 -90.00   86
 33  ω     77.00 102.00   0.50    5.00    --   94.60   0.00 -30.00   50
 34  ω     21.00  61.00   0.50    5.00    --   94.60   0.00 -30.00   80
 35  ω     64.00  89.00   0.50    0.50    --    0.00   0.00 -90.00   50
 36  ω     -7.00  18.00   0.50    0.50    --    0.00 -19.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0041116000
_diffrn_orient_matrix_UB_12      0.1166832000
_diffrn_orient_matrix_UB_13      -0.0266849000
_diffrn_orient_matrix_UB_21      0.0642204000
_diffrn_orient_matrix_UB_22      0.0769626000
_diffrn_orient_matrix_UB_23      0.0810331000
_diffrn_orient_matrix_UB_31      0.1326254000
_diffrn_orient_matrix_UB_32      0.0197420000
_diffrn_orient_matrix_UB_33      -0.0122593000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6705
_reflns_number_total             7949
_reflns_odcompleteness_completeness 99.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.577
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         7949
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1689
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.70514(4) 0.64239(4) 0.81065(3) 0.0217(2) Uani 0.971(3) 1 d . . . A 1
P3 P 0.67807(7) 0.74060(7) 0.72184(4) 0.0243(2) Uani 1 1 d . . . . .
P5 P 0.76498(7) 0.52498(7) 0.73272(4) 0.0244(2) Uani 1 1 d . . . . .
P1 P 0.55411(7) 0.46832(7) 0.79728(4) 0.0240(2) Uani 1 1 d . . . . .
P4 P 0.64118(8) 0.75226(8) 0.89116(5) 0.0274(2) Uani 1 1 d . . . . .
P006 P 0.90091(7) 0.68723(8) 0.88643(5) 0.0283(2) Uani 1 1 d . . . . .
O1 O 0.8598(2) 0.4611(2) 0.75658(13) 0.0301(5) Uani 1 1 d . . . . .
O2 O -0.1210(3) 0.0545(3) 0.51970(17) 0.0548(8) Uani 1 1 d . . . . .
O3 O 1.1953(3) 1.0606(3) 0.84650(19) 0.0573(8) Uani 1 1 d . . . . .
C2 C 0.3416(3) 0.4172(3) 0.85836(19) 0.0300(7) Uani 1 1 d . . . . .
H2 H 0.3894 0.3906 0.8949 0.036 Uiso 1 1 calc R . . . .
C1 C 0.3919(3) 0.4563(3) 0.80232(18) 0.0267(7) Uani 1 1 d . . . . .
C7 C 0.5916(3) 0.3608(3) 0.85347(19) 0.0269(7) Uani 1 1 d . . . . .
C19 C 0.8185(3) 0.6146(3) 0.66772(18) 0.0260(7) Uani 1 1 d . . . . .
C31 C 0.5156(3) 0.6917(3) 0.65590(17) 0.0267(7) Uani 1 1 d . . . . .
C3 C 0.2208(3) 0.4173(3) 0.8603(2) 0.0339(8) Uani 1 1 d . . . . .
H3 H 0.1887 0.3912 0.8982 0.041 Uiso 1 1 calc R . . . .
C24 C 0.7723(3) 0.7108(3) 0.65845(17) 0.0255(7) Uani 1 1 d . . . . .
C6 C 0.3165(3) 0.4938(3) 0.74731(19) 0.0310(7) Uani 1 1 d . . . . .
H6 H 0.3476 0.5190 0.7089 0.037 Uiso 1 1 calc R . . . .
C32 C 0.4244(3) 0.7437(3) 0.66940(18) 0.0279(7) Uani 1 1 d . . . . .
H32 H 0.4489 0.8124 0.7085 0.034 Uiso 1 1 calc R . . . .
C23 C 0.8062(3) 0.7798(3) 0.60793(18) 0.0290(7) Uani 1 1 d . . . . .
H23 H 0.7715 0.8406 0.5994 0.035 Uiso 1 1 calc R . . . .
C20 C 0.9042(3) 0.5925(3) 0.62919(19) 0.0297(7) Uani 1 1 d . . . . .
H20 H 0.9362 0.5292 0.6355 0.036 Uiso 1 1 calc R . . . .
C15 C 0.6060(3) 0.3376(3) 0.60028(18) 0.0295(7) Uani 1 1 d . . . . .
H15 H 0.6749 0.3546 0.5805 0.035 Uiso 1 1 calc R . . . .
C14 C 0.6178(3) 0.4044(3) 0.67160(18) 0.0262(7) Uani 1 1 d . . . . .
C18 C 0.4016(3) 0.2816(3) 0.66167(19) 0.0303(7) Uani 1 1 d . . . . .
H18 H 0.3341 0.2611 0.6824 0.036 Uiso 1 1 calc R . . . .
C11 C 0.6694(3) 0.3231(3) 0.97580(19) 0.0317(7) Uani 1 1 d . . . . .
H11 H 0.6956 0.3500 1.0276 0.038 Uiso 1 1 calc R . . . .
C36 C 0.4748(3) 0.5892(3) 0.59621(18) 0.0281(7) Uani 1 1 d . . . . .
H36 H 0.5337 0.5541 0.5853 0.034 Uiso 1 1 calc R . . . .
C25 C 0.7305(3) 0.9095(3) 0.73588(18) 0.0278(7) Uani 1 1 d . . . . .
C33 C 0.2978(3) 0.6937(3) 0.62509(19) 0.0326(8) Uani 1 1 d . . . . .
H33 H 0.2387 0.7299 0.6342 0.039 Uiso 1 1 calc R . . . .
C5 C 0.1968(3) 0.4940(3) 0.7496(2) 0.0331(8) Uani 1 1 d . . . . .
H5 H 0.1485 0.5197 0.7128 0.040 Uiso 1 1 calc R . . . .
C22 C 0.8917(3) 0.7582(3) 0.57026(19) 0.0317(7) Uani 1 1 d . . . . .
H22 H 0.9159 0.8056 0.5375 0.038 Uiso 1 1 calc R . . . .
C21 C 0.9405(3) 0.6653(3) 0.58198(19) 0.0312(7) Uani 1 1 d . . . . .
H21 H 0.9989 0.6519 0.5575 0.037 Uiso 1 1 calc R . . . .
C35 C 0.3482(3) 0.5393(3) 0.55315(19) 0.0309(7) Uani 1 1 d . . . . .
H35 H 0.3228 0.4705 0.5140 0.037 Uiso 1 1 calc R . . . .
C10 C 0.6657(3) 0.2083(3) 0.9431(2) 0.0333(8) Uani 1 1 d . . . . .
H10 H 0.6893 0.1573 0.9724 0.040 Uiso 1 1 calc R . . . .
C13 C 0.5158(3) 0.3755(3) 0.70192(17) 0.0252(7) Uani 1 1 d . . . . .
C26 C 0.8468(3) 0.9783(3) 0.79083(19) 0.0300(7) Uani 1 1 d . . . . .
H26 H 0.8908 0.9384 0.8200 0.036 Uiso 1 1 calc R . . . .
C12 C 0.6341(3) 0.3989(3) 0.93156(19) 0.0328(8) Uani 1 1 d . . . . .
H12 H 0.6389 0.4767 0.9545 0.039 Uiso 1 1 calc R . . . .
C16 C 0.4911(3) 0.2464(3) 0.55977(19) 0.0339(8) Uani 1 1 d . . . . .
H16 H 0.4823 0.2036 0.5121 0.041 Uiso 1 1 calc R . . . .
C4 C 0.1473(3) 0.4562(3) 0.8061(2) 0.0337(8) Uani 1 1 d . . . . .
H4 H 0.0666 0.4569 0.8076 0.040 Uiso 1 1 calc R . . . .
C30 C 0.6698(3) 0.9735(3) 0.69210(19) 0.0299(7) Uani 1 1 d . . . . .
H30 H 0.5937 0.9304 0.6545 0.036 Uiso 1 1 calc R . . . .
C34 C 0.2592(3) 0.5908(3) 0.56773(19) 0.0322(7) Uani 1 1 d . . . . .
H34 H 0.1740 0.5562 0.5391 0.039 Uiso 1 1 calc R . . . .
C27 C 0.8970(3) 1.1042(3) 0.8023(2) 0.0374(8) Uani 1 1 d . . . . .
H27 H 0.9738 1.1479 0.8391 0.045 Uiso 1 1 calc R . . . .
C17 C 0.3892(3) 0.2184(3) 0.5899(2) 0.0349(8) Uani 1 1 d . . . . .
H17 H 0.3123 0.1574 0.5622 0.042 Uiso 1 1 calc R . . . .
C8 C 0.5894(3) 0.2448(3) 0.8215(2) 0.0341(8) Uani 1 1 d . . . . .
H8 H 0.5627 0.2170 0.7697 0.041 Uiso 1 1 calc R . . . .
C41 C 0.9321(3) 0.5646(4) 0.9279(2) 0.0362(8) Uani 1 1 d . . . . .
H41A H 0.8885 0.5530 0.9655 0.054 Uiso 1 1 calc GR . . . .
H41B H 1.0224 0.5862 0.9503 0.054 Uiso 1 1 calc GR . . . .
H41C H 0.9016 0.4900 0.8898 0.054 Uiso 1 1 calc GR . . . .
C42 C 1.0342(3) 0.7318(3) 0.8464(2) 0.0348(8) Uani 1 1 d . . . . .
H42A H 1.0197 0.6701 0.8025 0.052 Uiso 1 1 calc GR . . . .
H42B H 1.1124 0.7401 0.8825 0.052 Uiso 1 1 calc GR . . . .
H42C H 1.0405 0.8085 0.8330 0.052 Uiso 1 1 calc GR . . . .
C29 C 0.7203(4) 1.0982(3) 0.7034(2) 0.0368(8) Uani 1 1 d . . . . .
H29 H 0.6780 1.1381 0.6733 0.044 Uiso 1 1 calc R . . . .
C28 C 0.8336(4) 1.1662(3) 0.7592(2) 0.0383(8) Uani 1 1 d . . . . .
H28 H 0.8662 1.2510 0.7675 0.046 Uiso 1 1 calc R . . . .
C40 C 0.9723(3) 0.8116(4) 0.9716(2) 0.0416(9) Uani 1 1 d . . . . .
H40A H 0.9896 0.8892 0.9581 0.062 Uiso 1 1 calc GR . . . .
H40B H 1.0507 0.8056 0.9999 0.062 Uiso 1 1 calc GR . . . .
H40C H 0.9138 0.8052 1.0013 0.062 Uiso 1 1 calc GR . . . .
C9 C 0.6263(4) 0.1703(3) 0.8657(2) 0.0384(8) Uani 1 1 d . . . . .
H9 H 0.6247 0.0935 0.8430 0.046 Uiso 1 1 calc R . . . .
C38 C 0.6313(4) 0.7029(3) 0.9772(2) 0.0359(8) Uani 1 1 d . . . . .
H38A H 0.5614 0.6272 0.9657 0.054 Uiso 1 1 calc GR . . . .
H38B H 0.6177 0.7643 1.0109 0.054 Uiso 1 1 calc GR . . . .
H38C H 0.7097 0.6911 1.0002 0.054 Uiso 1 1 calc GR . . . .
C37 C 0.4824(4) 0.7675(4) 0.8644(2) 0.0476(10) Uani 1 1 d . . . . .
C44 C 0.0222(4) 0.2202(4) 0.6158(2) 0.0428(9) Uani 1 1 d . . . . .
H44A H 0.0922 0.2576 0.5966 0.051 Uiso 1 1 calc R . . . .
H44B H 0.0506 0.2456 0.6700 0.051 Uiso 1 1 calc R . . . .
C43 C -0.0255(4) 0.0829(4) 0.5895(2) 0.0480(10) Uani 1 1 d . . . . .
H43A H 0.0437 0.0541 0.5831 0.058 Uiso 1 1 calc R . . . .
H43B H -0.0616 0.0449 0.6253 0.058 Uiso 1 1 calc R . . . .
C39 C 0.7305(4) 0.9160(4) 0.9306(2) 0.0441(9) Uani 1 1 d . . . . .
H39A H 0.8175 0.9272 0.9560 0.066 Uiso 1 1 calc GR . . . .
H39B H 0.6920 0.9482 0.9653 0.066 Uiso 1 1 calc GR . . . .
H39C H 0.7288 0.9585 0.8910 0.066 Uiso 1 1 calc GR . . . .
C45 C -0.0958(4) 0.2541(4) 0.5835(2) 0.0486(10) Uani 1 1 d . . . . .
H45A H -0.1316 0.2791 0.6225 0.058 Uiso 1 1 calc R . . . .
H45B H -0.0743 0.3200 0.5583 0.058 Uiso 1 1 calc R . . . .
C48 C 1.2873(4) 0.9372(4) 0.7829(3) 0.0519(11) Uani 1 1 d . . . . .
H48A H 1.2552 0.8493 0.7779 0.062 Uiso 1 1 calc R . . . .
H48B H 1.3715 0.9600 0.7753 0.062 Uiso 1 1 calc R . . . .
C47 C 1.2915(4) 1.0065(4) 0.8589(3) 0.0508(10) Uani 1 1 d . . . . .
H47A H 1.2756 0.9508 0.8914 0.061 Uiso 1 1 calc R . . . .
H47B H 1.3748 1.0691 0.8825 0.061 Uiso 1 1 calc R . . . .
C46 C -0.1884(4) 0.1373(4) 0.5286(3) 0.0522(11) Uani 1 1 d . . . . .
H46A H -0.2596 0.1022 0.5475 0.063 Uiso 1 1 calc R . . . .
H46B H -0.2219 0.1543 0.4809 0.063 Uiso 1 1 calc R . . . .
C49 C 1.1951(5) 0.9773(5) 0.7277(3) 0.0651(13) Uani 1 1 d . . . . .
H49A H 1.2291 0.9987 0.6871 0.078 Uiso 1 1 calc R . . . .
H49B H 1.1120 0.9132 0.7070 0.078 Uiso 1 1 calc R . . . .
C50 C 1.1864(5) 1.0850(5) 0.7743(3) 0.0643(13) Uani 1 1 d . . . . .
H50A H 1.2557 1.1583 0.7769 0.077 Uiso 1 1 calc R . . . .
H50B H 1.1057 1.0965 0.7539 0.077 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 2.1927(9) . ?
Co1 P5 2.2199(9) . ?
Co1 P1 2.1907(9) . ?
Co1 P4 2.2297(10) . ?
Co1 P006 2.2219(9) . ?
P3 C31 1.850(3) . ?
P3 C24 1.844(3) . ?
P3 C25 1.854(3) . ?
P5 O1 1.514(2) . ?
P5 C19 1.832(3) . ?
P5 C14 1.839(3) . ?
P1 C1 1.842(3) . ?
P1 C7 1.850(3) . ?
P1 C13 1.840(3) . ?
P4 C38 1.825(4) . ?
P4 C37 1.836(4) . ?
P4 C39 1.833(4) . ?
P006 C41 1.826(4) . ?
P006 C42 1.830(4) . ?
P006 C40 1.836(4) . ?
O2 C43 1.426(5) . ?
O2 C46 1.419(5) . ?
O3 C47 1.415(5) . ?
O3 C50 1.424(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.392(5) . ?
C2 C3 1.389(5) . ?
C1 C6 1.403(4) . ?
C7 C12 1.399(5) . ?
C7 C8 1.394(5) . ?
C19 C24 1.397(5) . ?
C19 C20 1.405(5) . ?
C31 C32 1.402(5) . ?
C31 C36 1.398(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(5) . ?
C24 C23 1.394(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.377(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.391(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.390(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.408(5) . ?
C15 C16 1.386(5) . ?
C14 C13 1.391(5) . ?
C18 H18 0.9300 . ?
C18 C13 1.395(4) . ?
C18 C17 1.398(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.379(5) . ?
C11 C12 1.392(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.384(5) . ?
C25 C26 1.407(5) . ?
C25 C30 1.400(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.391(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.387(5) . ?
C21 H21 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.382(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.386(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(5) . ?
C12 H12 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.387(5) . ?
C4 H4 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.370(5) . ?
C34 H34 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.391(5) . ?
C17 H17 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.385(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C28 1.391(6) . ?
C28 H28 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C9 H9 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.504(6) . ?
C44 C45 1.535(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.513(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.522(6) . ?
C48 C49 1.536(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.469(7) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?

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 P5 85.51(3) . . ?
P3 Co1 P4 96.91(3) . . ?
P3 Co1 P006 118.81(4) . . ?
P5 Co1 P4 177.15(4) . . ?
P5 Co1 P006 84.88(3) . . ?
P1 Co1 P3 116.83(3) . . ?
P1 Co1 P5 82.11(3) . . ?
P1 Co1 P4 95.43(4) . . ?
P1 Co1 P006 121.28(4) . . ?
P006 Co1 P4 95.22(4) . . ?
C31 P3 Co1 117.08(11) . . ?
C31 P3 C25 102.07(14) . . ?
C24 P3 Co1 109.25(10) . . ?
C24 P3 C31 101.62(14) . . ?
C24 P3 C25 97.61(15) . . ?
C25 P3 Co1 125.30(11) . . ?
O1 P5 Co1 124.78(10) . . ?
O1 P5 C19 107.92(14) . . ?
O1 P5 C14 106.09(14) . . ?
C19 P5 Co1 107.01(11) . . ?
C19 P5 C14 102.37(15) . . ?
C14 P5 Co1 106.52(11) . . ?
C1 P1 Co1 123.67(11) . . ?
C1 P1 C7 101.77(14) . . ?
C7 P1 Co1 118.31(10) . . ?
C13 P1 Co1 108.54(11) . . ?
C13 P1 C1 100.12(14) . . ?
C13 P1 C7 100.81(15) . . ?
C38 P4 Co1 117.08(12) . . ?
C38 P4 C37 97.69(19) . . ?
C38 P4 C39 99.60(18) . . ?
C37 P4 Co1 121.10(13) . . ?
C39 P4 Co1 120.41(14) . . ?
C39 P4 C37 96.1(2) . . ?
C41 P006 Co1 116.01(12) . . ?
C41 P006 C42 101.44(16) . . ?
C41 P006 C40 97.88(18) . . ?
C42 P006 Co1 117.09(11) . . ?
C42 P006 C40 96.30(18) . . ?
C40 P006 Co1 123.85(12) . . ?
C46 O2 C43 105.6(3) . . ?
C47 O3 C50 104.9(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C3 C2 C1 120.7(3) . . ?
C2 C1 P1 124.4(2) . . ?
C2 C1 C6 118.2(3) . . ?
C6 C1 P1 117.3(3) . . ?
C12 C7 P1 119.8(3) . . ?
C8 C7 P1 122.9(3) . . ?
C8 C7 C12 117.2(3) . . ?
C24 C19 P5 116.9(2) . . ?
C24 C19 C20 119.8(3) . . ?
C20 C19 P5 123.3(2) . . ?
C32 C31 P3 121.9(2) . . ?
C36 C31 P3 119.8(2) . . ?
C36 C31 C32 117.7(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C19 C24 P3 114.4(2) . . ?
C23 C24 P3 125.8(2) . . ?
C23 C24 C19 119.6(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C16 C15 C14 119.6(3) . . ?
C15 C14 P5 124.5(3) . . ?
C13 C14 P5 115.6(2) . . ?
C13 C14 C15 119.8(3) . . ?
C13 C18 H18 120.2 . . ?
C13 C18 C17 119.5(3) . . ?
C17 C18 H18 120.2 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.0(3) . . ?
C35 C36 H36 119.5 . . ?
C26 C25 P3 117.2(2) . . ?
C30 C25 P3 125.4(3) . . ?
C30 C25 C26 117.2(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 120.9(3) . . ?
C4 C5 H5 119.5 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
C20 C21 C22 121.3(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C36 C35 H35 119.7 . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 H35 119.7 . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.8(3) . . ?
C9 C10 H10 120.6 . . ?
C14 C13 P1 112.8(2) . . ?
C14 C13 C18 120.3(3) . . ?
C18 C13 P1 126.9(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.6(3) . . ?
C11 C12 H12 119.2 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.4(3) . . ?
C29 C30 H30 119.3 . . ?
C33 C34 C35 119.5(3) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.9 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
P006 C41 H41A 109.5 . . ?
P006 C41 H41B 109.5 . . ?
P006 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
P006 C42 H42A 109.5 . . ?
P006 C42 H42B 109.5 . . ?
P006 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C30 C29 H29 119.4 . . ?
C30 C29 C28 121.2(3) . . ?
C28 C29 H29 119.4 . . ?
C27 C28 C29 118.4(3) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
P006 C40 H40A 109.5 . . ?
P006 C40 H40B 109.5 . . ?
P006 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9 119.5 . . ?
P4 C38 H38A 109.5 . . ?
P4 C38 H38B 109.5 . . ?
P4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H44A C44 H44B 109.1 . . ?
C43 C44 H44A 111.1 . . ?
C43 C44 H44B 111.1 . . ?
C43 C44 C45 103.2(3) . . ?
C45 C44 H44A 111.1 . . ?
C45 C44 H44B 111.1 . . ?
O2 C43 C44 105.7(3) . . ?
O2 C43 H43A 110.6 . . ?
O2 C43 H43B 110.6 . . ?
C44 C43 H43A 110.6 . . ?
C44 C43 H43B 110.6 . . ?
H43A C43 H43B 108.7 . . ?
P4 C39 H39A 109.5 . . ?
P4 C39 H39B 109.5 . . ?
P4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C44 C45 H45A 111.0 . . ?
C44 C45 H45B 111.0 . . ?
H45A C45 H45B 109.0 . . ?
C46 C45 C44 104.0(3) . . ?
C46 C45 H45A 111.0 . . ?
C46 C45 H45B 111.0 . . ?
H48A C48 H48B 109.1 . . ?
C47 C48 H48A 111.1 . . ?
C47 C48 H48B 111.1 . . ?
C47 C48 C49 103.3(4) . . ?
C49 C48 H48A 111.1 . . ?
C49 C48 H48B 111.1 . . ?
O3 C47 C48 107.1(3) . . ?
O3 C47 H47A 110.3 . . ?
O3 C47 H47B 110.3 . . ?
C48 C47 H47A 110.3 . . ?
C48 C47 H47B 110.3 . . ?
H47A C47 H47B 108.5 . . ?
O2 C46 C45 107.8(3) . . ?
O2 C46 H46A 110.2 . . ?
O2 C46 H46B 110.2 . . ?
C45 C46 H46A 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
C48 C49 H49A 111.1 . . ?
C48 C49 H49B 111.1 . . ?
H49A C49 H49B 109.1 . . ?
C50 C49 C48 103.1(4) . . ?
C50 C49 H49A 111.1 . . ?
C50 C49 H49B 111.1 . . ?
O3 C50 C49 105.8(4) . . ?
O3 C50 H50A 110.6 . . ?
O3 C50 H50B 110.6 . . ?
C49 C50 H50A 110.6 . . ?
C49 C50 H50B 110.6 . . ?
H50A C50 H50B 108.7 . . ?

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C43(H43A,H43B), C45(H45A,H45B), C48(H48A,H48B), C47(H47A,
 H47B), C46(H46A,H46B), C49(H49A,H49B), C50(H50A,H50B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C32(H32), C23(H23), C20(H20), C15(H15), C18(H18),
 C11(H11), C36(H36), C33(H33), C5(H5), C22(H22), C21(H21), C35(H35), C10(H10),
 C26(H26), C12(H12), C16(H16), C4(H4), C30(H30), C34(H34), C27(H27), C17(H17),
 C8(H8), C29(H29), C28(H28), C9(H9)
2.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C40(H40A,H40B,H40C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.531
_oxdiff_exptl_absorpt_empirical_full_min 0.427

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_SHELXL_version_number     2014/7
_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.
;
