# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_tao3
_database_code_depnum_ccdc_archive 'CCDC 1525454'

_audit_update_record             
;
2017-01-03 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;
_publcif_datablock.id            {5993cbbe-db49-46bc-853e-66ec1f671b2e}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Fe(bis-phosphoranimide)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49.50 H111.50 Fe2 N4 P4'
_chemical_formula_weight         998.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.448(2)
_cell_length_b                   13.300(2)
_cell_length_c                   19.898(3)
_cell_angle_alpha                83.232(5)
_cell_angle_beta                 80.779(5)
_cell_angle_gamma                64.931(5)
_cell_volume                     2940.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    38231
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1097
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5936
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38231
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         28.31
_reflns_number_total             14386
_reflns_number_gt                11209
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0846P)²+6.5653P] 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         14386
_refine_ls_number_parameters     787
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1834
_refine_ls_wR_factor_gt          0.1601
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.29732(3) 0.83105(3) 0.81328(2) 0.01379(10) Uani 1 1 d . . .
Fe2 Fe 0.47834(4) 0.70454(3) 0.73559(2) 0.01818(11) Uani 1 1 d . . .
P1 P 0.08890(6) 1.08942(6) 0.81565(4) 0.01827(16) Uani 1 1 d . . .
P2 P 0.26416(6) 0.60918(6) 0.77424(3) 0.01394(14) Uani 1 1 d . A .
P3 P 0.63955(7) 0.68424(7) 0.58176(4) 0.02361(17) Uani 1 1 d . B .
P4 P 0.55950(6) 0.76482(6) 0.87220(4) 0.01742(15) Uani 1 1 d . C .
N1 N 0.1655(2) 0.9649(2) 0.83083(13) 0.0253(6) Uani 1 1 d . . .
N2 N 0.3224(2) 0.69468(19) 0.76779(12) 0.0171(5) Uani 1 1 d . . .
N3 N 0.5847(3) 0.6749(2) 0.65609(17) 0.0413(8) Uani 1 1 d . . .
N4 N 0.4719(2) 0.77526(19) 0.82037(13) 0.0195(5) Uani 1 1 d . . .
C1 C 0.0837(3) 1.1764(2) 0.88767(17) 0.0257(6) Uani 1 1 d . . .
C2 C 0.0737(4) 1.1109(3) 0.95624(18) 0.0373(8) Uani 1 1 d . . .
H2A H 0.1361 1.0349 0.9541 0.056 Uiso 1 1 calc R . .
H2B H -0.0050 1.1087 0.9649 0.056 Uiso 1 1 calc R . .
H2C H 0.0839 1.1477 0.9931 0.056 Uiso 1 1 calc R . .
C3 C -0.0136(3) 1.2953(3) 0.8908(2) 0.0363(8) Uani 1 1 d . . .
H3B H -0.0924 1.2936 0.8949 0.055 Uiso 1 1 calc R . .
H3C H -0.0023 1.3387 0.8491 0.055 Uiso 1 1 calc R . .
H3D H -0.0085 1.3297 0.9304 0.055 Uiso 1 1 calc R . .
C4 C 0.2041(3) 1.1850(3) 0.8814(2) 0.0370(8) Uani 1 1 d . . .
H4A H 0.2691 1.1104 0.8792 0.055 Uiso 1 1 calc R . .
H4B H 0.2068 1.2205 0.9211 0.055 Uiso 1 1 calc R . .
H4C H 0.2131 1.2296 0.8398 0.055 Uiso 1 1 calc R . .
C5 C -0.0726(3) 1.1165(3) 0.8106(2) 0.0367(9) Uani 1 1 d . . .
C6 C -0.1508(4) 1.2285(3) 0.7768(3) 0.0579(14) Uani 1 1 d . . .
H6A H -0.1127 1.2375 0.7308 0.087 Uiso 1 1 calc R . .
H6B H -0.1601 1.2891 0.8041 0.087 Uiso 1 1 calc R . .
H6C H -0.2295 1.2303 0.7741 0.087 Uiso 1 1 calc R . .
C7 C -0.1338(4) 1.1040(4) 0.8825(3) 0.0609(15) Uani 1 1 d . . .
H7A H -0.0847 1.0328 0.9046 0.091 Uiso 1 1 calc R . .
H7B H -0.2125 1.1062 0.8794 0.091 Uiso 1 1 calc R . .
H7C H -0.1431 1.1649 0.9095 0.091 Uiso 1 1 calc R . .
C8 C -0.0709(4) 1.0215(4) 0.7727(3) 0.0522(12) Uani 1 1 d . . .
H8A H -0.0328 1.0236 0.7257 0.078 Uiso 1 1 calc R . .
H8B H -0.1529 1.0302 0.7721 0.078 Uiso 1 1 calc R . .
H8C H -0.0257 0.9501 0.7960 0.078 Uiso 1 1 calc R . .
C9 C 0.1487(4) 1.1436(3) 0.73163(17) 0.0330(8) Uani 1 1 d . . .
C10 C 0.0979(5) 1.2709(4) 0.7185(2) 0.0516(11) Uani 1 1 d . . .
H10A H 0.0106 1.3011 0.7213 0.077 Uiso 1 1 calc R . .
H10B H 0.1308 1.2892 0.6730 0.077 Uiso 1 1 calc R . .
H10C H 0.1199 1.3034 0.7529 0.077 Uiso 1 1 calc R . .
C11 C 0.1223(5) 1.0939(4) 0.6731(2) 0.0510(11) Uani 1 1 d . . .
H11A H 0.0357 1.1212 0.6736 0.077 Uiso 1 1 calc R . .
H11B H 0.1577 1.0126 0.6792 0.077 Uiso 1 1 calc R . .
H11C H 0.1569 1.1165 0.6294 0.077 Uiso 1 1 calc R . .
C12 C 0.2848(4) 1.0972(4) 0.7272(2) 0.0461(10) Uani 1 1 d . . .
H12A H 0.3175 1.0162 0.7355 0.069 Uiso 1 1 calc R . .
H12B H 0.3065 1.1299 0.7616 0.069 Uiso 1 1 calc R . .
H12C H 0.3175 1.1157 0.6817 0.069 Uiso 1 1 calc R . .
C13 C 0.1774(3) 0.6095(3) 0.86230(15) 0.0268(7) Uani 1 1 d . . .
C14 C 0.1120(19) 0.5309(19) 0.8691(8) 0.023(2) Uani 0.50 1 d P A 1
H14A H 0.1662 0.4601 0.8493 0.034 Uiso 0.50 1 calc PR A 1
H14B H 0.0413 0.5657 0.8448 0.034 Uiso 0.50 1 calc PR A 1
H14C H 0.0874 0.5175 0.9173 0.034 Uiso 0.50 1 calc PR A 1
C15 C 0.2850(6) 0.5423(6) 0.9099(3) 0.0281(13) Uani 0.50 1 d P A 1
H15A H 0.3341 0.4682 0.8929 0.042 Uiso 0.50 1 calc PR A 1
H15B H 0.2504 0.5349 0.9571 0.042 Uiso 0.50 1 calc PR A 1
H15C H 0.3347 0.5834 0.9082 0.042 Uiso 0.50 1 calc PR A 1
C16 C 0.1096(6) 0.7150(5) 0.8888(3) 0.0230(12) Uani 0.50 1 d P A 1
H16A H 0.1584 0.7578 0.8824 0.034 Uiso 0.50 1 calc PR A 1
H16B H 0.0844 0.7060 0.9375 0.034 Uiso 0.50 1 calc PR A 1
H16C H 0.0390 0.7544 0.8648 0.034 Uiso 0.50 1 calc PR A 1
C18 C 0.1932(6) 0.6879(6) 0.6435(3) 0.0243(12) Uani 0.50 1 d P A 1
H18A H 0.2686 0.6314 0.6232 0.036 Uiso 0.50 1 calc PR A 1
H18B H 0.2046 0.7545 0.6498 0.036 Uiso 0.50 1 calc PR A 1
H18C H 0.1317 0.7070 0.6132 0.036 Uiso 0.50 1 calc PR A 1
C19 C 0.0350(5) 0.7393(5) 0.7383(3) 0.0251(12) Uani 0.50 1 d P A 1
H19A H 0.0064 0.7133 0.7828 0.038 Uiso 0.50 1 calc PR A 1
H19B H -0.0248 0.7579 0.7070 0.038 Uiso 0.50 1 calc PR A 1
H19C H 0.0481 0.8054 0.7436 0.038 Uiso 0.50 1 calc PR A 1
C20 C 0.1159(7) 0.5467(6) 0.6975(4) 0.0254(14) Uani 0.50 1 d P A 1
H20A H 0.0907 0.5177 0.7419 0.038 Uiso 0.50 1 calc PR A 1
H20B H 0.1836 0.4865 0.6740 0.038 Uiso 0.50 1 calc PR A 1
H20C H 0.0493 0.5768 0.6699 0.038 Uiso 0.50 1 calc PR A 1
C22 C 0.4983(6) 0.4429(5) 0.7874(4) 0.0297(14) Uani 0.50 1 d P A 1
H22A H 0.5142 0.5096 0.7772 0.044 Uiso 0.50 1 calc PR A 1
H22B H 0.5650 0.3797 0.7657 0.044 Uiso 0.50 1 calc PR A 1
H22C H 0.4898 0.4272 0.8368 0.044 Uiso 0.50 1 calc PR A 1
C23 C 0.3566(9) 0.3631(8) 0.7742(5) 0.0275(19) Uani 0.50 1 d P A 1
H23A H 0.2825 0.3774 0.7560 0.041 Uiso 0.50 1 calc PR A 1
H23B H 0.3472 0.3469 0.8235 0.041 Uiso 0.50 1 calc PR A 1
H23C H 0.4224 0.2994 0.7525 0.041 Uiso 0.50 1 calc PR A 1
C24 C 0.4299(6) 0.4617(5) 0.6760(4) 0.0285(14) Uani 0.50 1 d P A 1
H24A H 0.4497 0.5256 0.6622 0.043 Uiso 0.50 1 calc PR A 1
H24B H 0.3663 0.4664 0.6508 0.043 Uiso 0.50 1 calc PR A 1
H24C H 0.5009 0.3928 0.6659 0.043 Uiso 0.50 1 calc PR A 1
C26 C 0.8148(12) 0.7413(11) 0.6056(5) 0.026(2) Uani 0.50 1 d P B 1
H26A H 0.7946 0.7122 0.6511 0.040 Uiso 0.50 1 calc PR B 1
H26B H 0.8416 0.7995 0.6099 0.040 Uiso 0.50 1 calc PR B 1
H26C H 0.8789 0.6810 0.5801 0.040 Uiso 0.50 1 calc PR B 1
C27 C 0.7333(8) 0.8350(7) 0.4983(4) 0.0316(15) Uani 0.50 1 d P B 1
H27A H 0.6593 0.8647 0.4770 0.047 Uiso 0.50 1 calc PR B 1
H27B H 0.7959 0.7763 0.4710 0.047 Uiso 0.50 1 calc PR B 1
H27C H 0.7587 0.8947 0.5007 0.047 Uiso 0.50 1 calc PR B 1
C28 C 0.6121(7) 0.8928(6) 0.6130(4) 0.0286(15) Uani 0.50 1 d P B 1
H28A H 0.5393 0.9271 0.5904 0.043 Uiso 0.50 1 calc PR B 1
H28B H 0.6446 0.9478 0.6145 0.043 Uiso 0.50 1 calc PR B 1
H28C H 0.5929 0.8665 0.6595 0.043 Uiso 0.50 1 calc PR B 1
C30 C 0.4375(6) 0.8620(6) 0.5212(4) 0.0325(15) Uani 0.50 1 d P B 1
H30A H 0.4859 0.9052 0.5147 0.049 Uiso 0.50 1 calc PR B 1
H30B H 0.3874 0.8770 0.5653 0.049 Uiso 0.50 1 calc PR B 1
H30C H 0.3866 0.8832 0.4846 0.049 Uiso 0.50 1 calc PR B 1
C31 C 0.4375(8) 0.6755(7) 0.5300(4) 0.0294(16) Uani 0.50 1 d P B 1
H31A H 0.4838 0.5948 0.5295 0.044 Uiso 0.50 1 calc PR B 1
H31B H 0.3866 0.7004 0.4932 0.044 Uiso 0.50 1 calc PR B 1
H31C H 0.3875 0.6943 0.5739 0.044 Uiso 0.50 1 calc PR B 1
C32 C 0.5707(8) 0.7229(8) 0.4361(4) 0.0326(17) Uani 0.50 1 d P B 1
H32A H 0.6269 0.7578 0.4235 0.049 Uiso 0.50 1 calc PR B 1
H32B H 0.5023 0.7605 0.4101 0.049 Uiso 0.50 1 calc PR B 1
H32C H 0.6108 0.6443 0.4257 0.049 Uiso 0.50 1 calc PR B 1
C34 C 0.7195(7) 0.4495(5) 0.5953(4) 0.0334(15) Uani 0.50 1 d P B 1
H34A H 0.6925 0.4670 0.6433 0.050 Uiso 0.50 1 calc PR B 1
H34B H 0.7873 0.3765 0.5925 0.050 Uiso 0.50 1 calc PR B 1
H34C H 0.6540 0.4484 0.5743 0.050 Uiso 0.50 1 calc PR B 1
C35 C 0.8006(7) 0.5200(7) 0.4854(4) 0.0326(15) Uani 0.50 1 d P B 1
H35A H 0.8247 0.5779 0.4627 0.049 Uiso 0.50 1 calc PR B 1
H35B H 0.7357 0.5193 0.4635 0.049 Uiso 0.50 1 calc PR B 1
H35C H 0.8689 0.4475 0.4817 0.049 Uiso 0.50 1 calc PR B 1
C36 C 0.8797(6) 0.5112(6) 0.5949(4) 0.0303(15) Uani 0.50 1 d P B 1
H36A H 0.8546 0.5256 0.6434 0.046 Uiso 0.50 1 calc PR B 1
H36B H 0.9217 0.5572 0.5742 0.046 Uiso 0.50 1 calc PR B 1
H36C H 0.9332 0.4325 0.5902 0.046 Uiso 0.50 1 calc PR B 1
C38 C 0.7662(8) 0.5926(8) 0.9328(5) 0.0257(17) Uani 0.50 1 d P C 1
H38A H 0.7955 0.6501 0.9340 0.039 Uiso 0.50 1 calc PR C 1
H38B H 0.8342 0.5204 0.9265 0.039 Uiso 0.50 1 calc PR C 1
H38C H 0.7167 0.5893 0.9759 0.039 Uiso 0.50 1 calc PR C 1
C39 C 0.7716(5) 0.6202(5) 0.8060(3) 0.0213(11) Uani 0.50 1 d P C 1
H39A H 0.8005 0.6783 0.8057 0.032 Uiso 0.50 1 calc PR C 1
H39B H 0.7273 0.6340 0.7669 0.032 Uiso 0.50 1 calc PR C 1
H39C H 0.8397 0.5475 0.8030 0.032 Uiso 0.50 1 calc PR C 1
C40 C 0.6461(6) 0.5331(5) 0.8716(4) 0.0223(13) Uani 0.50 1 d P C 1
H40A H 0.5932 0.5332 0.9137 0.033 Uiso 0.50 1 calc PR C 1
H40B H 0.7146 0.4606 0.8684 0.033 Uiso 0.50 1 calc PR C 1
H40C H 0.6022 0.5471 0.8323 0.033 Uiso 0.50 1 calc PR C 1
C42 C 0.5457(9) 0.8047(7) 1.0205(5) 0.0219(17) Uani 0.50 1 d P C 1
H42A H 0.6280 0.7478 1.0177 0.033 Uiso 0.50 1 calc PR C 1
H42B H 0.5035 0.7985 1.0657 0.033 Uiso 0.50 1 calc PR C 1
H42C H 0.5464 0.8786 1.0130 0.033 Uiso 0.50 1 calc PR C 1
C43 C 0.4615(5) 0.6752(5) 0.9952(3) 0.0211(11) Uani 0.50 1 d P C 1
H43A H 0.5396 0.6117 0.9929 0.032 Uiso 0.50 1 calc PR C 1
H43B H 0.4089 0.6612 0.9694 0.032 Uiso 0.50 1 calc PR C 1
H43C H 0.4261 0.6856 1.0429 0.032 Uiso 0.50 1 calc PR C 1
C44 C 0.3537(6) 0.8759(6) 0.9696(3) 0.0257(13) Uani 0.50 1 d P C 1
H44A H 0.3095 0.8681 0.9354 0.038 Uiso 0.50 1 calc PR C 1
H44B H 0.3565 0.9489 0.9626 0.038 Uiso 0.50 1 calc PR C 1
H44C H 0.3135 0.8689 1.0153 0.038 Uiso 0.50 1 calc PR C 1
C46 C 0.5184(6) 0.9904(5) 0.8773(4) 0.0291(14) Uani 0.50 1 d P C 1
H46A H 0.5004 0.9828 0.9269 0.044 Uiso 0.50 1 calc PR C 1
H46B H 0.4464 1.0078 0.8559 0.044 Uiso 0.50 1 calc PR C 1
H46C H 0.5452 1.0504 0.8655 0.044 Uiso 0.50 1 calc PR C 1
C47 C 0.6473(7) 0.8874(6) 0.7789(3) 0.0287(14) Uani 0.50 1 d P C 1
H47A H 0.5780 0.8952 0.7579 0.043 Uiso 0.50 1 calc PR C 1
H47B H 0.7176 0.8227 0.7617 0.043 Uiso 0.50 1 calc PR C 1
H47C H 0.6621 0.9545 0.7677 0.043 Uiso 0.50 1 calc PR C 1
C48 C 0.7293(8) 0.8594(8) 0.8900(5) 0.0252(18) Uani 0.50 1 d P C 1
H48A H 0.7062 0.8497 0.9389 0.038 Uiso 0.50 1 calc PR C 1
H48B H 0.7458 0.9259 0.8811 0.038 Uiso 0.50 1 calc PR C 1
H48C H 0.8012 0.7941 0.8750 0.038 Uiso 0.50 1 calc PR C 1
C14A C 0.1255(19) 0.5257(18) 0.8854(7) 0.023(2) Uani 0.50 1 d P A 2
H14D H 0.0867 0.5172 0.8487 0.034 Uiso 0.50 1 calc PR A 2
H14E H 0.0665 0.5514 0.9257 0.034 Uiso 0.50 1 calc PR A 2
H14F H 0.1895 0.4540 0.8970 0.034 Uiso 0.50 1 calc PR A 2
C15A C 0.2386(6) 0.6250(6) 0.9181(3) 0.0223(12) Uani 0.50 1 d P A 2
H15D H 0.2731 0.6787 0.9015 0.034 Uiso 0.50 1 calc PR A 2
H15E H 0.3022 0.5536 0.9305 0.034 Uiso 0.50 1 calc PR A 2
H15F H 0.1800 0.6528 0.9582 0.034 Uiso 0.50 1 calc PR A 2
C16A C 0.0571(6) 0.7312(5) 0.8634(3) 0.0231(12) Uani 0.50 1 d P A 2
H16D H 0.0824 0.7917 0.8488 0.035 Uiso 0.50 1 calc PR A 2
H16E H 0.0148 0.7424 0.9097 0.035 Uiso 0.50 1 calc PR A 2
H16F H 0.0038 0.7307 0.8322 0.035 Uiso 0.50 1 calc PR A 2
C18A C 0.2404(7) 0.6146(6) 0.6378(3) 0.0269(13) Uani 0.50 1 d P A 2
H18D H 0.2977 0.6484 0.6335 0.040 Uiso 0.50 1 calc PR A 2
H18E H 0.1915 0.6432 0.6001 0.040 Uiso 0.50 1 calc PR A 2
H18F H 0.2837 0.5337 0.6363 0.040 Uiso 0.50 1 calc PR A 2
C19A C 0.0950(6) 0.7750(5) 0.7005(3) 0.0273(13) Uani 0.50 1 d P A 2
H19D H 0.1561 0.8044 0.6958 0.041 Uiso 0.50 1 calc PR A 2
H19E H 0.0374 0.8042 0.7407 0.041 Uiso 0.50 1 calc PR A 2
H19F H 0.0535 0.7977 0.6597 0.041 Uiso 0.50 1 calc PR A 2
C20A C 0.0717(7) 0.5961(7) 0.7158(4) 0.0294(15) Uani 0.50 1 d P A 2
H20D H 0.1139 0.5150 0.7207 0.044 Uiso 0.50 1 calc PR A 2
H20E H 0.0298 0.6167 0.6752 0.044 Uiso 0.50 1 calc PR A 2
H20F H 0.0138 0.6232 0.7562 0.044 Uiso 0.50 1 calc PR A 2
C22A C 0.4367(6) 0.4171(5) 0.8333(4) 0.0276(13) Uani 0.50 1 d P A 2
H22D H 0.3716 0.4194 0.8690 0.041 Uiso 0.50 1 calc PR A 2
H22E H 0.4729 0.4646 0.8446 0.041 Uiso 0.50 1 calc PR A 2
H22F H 0.4973 0.3404 0.8301 0.041 Uiso 0.50 1 calc PR A 2
C23A C 0.3280(8) 0.3782(8) 0.7510(5) 0.0250(17) Uani 0.50 1 d P A 2
H23D H 0.2622 0.3865 0.7875 0.037 Uiso 0.50 1 calc PR A 2
H23E H 0.3896 0.3019 0.7535 0.037 Uiso 0.50 1 calc PR A 2
H23F H 0.2977 0.3940 0.7067 0.037 Uiso 0.50 1 calc PR A 2
C24A C 0.4791(6) 0.4574(5) 0.7100(4) 0.0263(14) Uani 0.50 1 d P A 2
H24D H 0.5084 0.5117 0.7190 0.039 Uiso 0.50 1 calc PR A 2
H24E H 0.4518 0.4748 0.6648 0.039 Uiso 0.50 1 calc PR A 2
H24F H 0.5437 0.3826 0.7116 0.039 Uiso 0.50 1 calc PR A 2
C26A C 0.7999(12) 0.7618(12) 0.6271(5) 0.029(2) Uani 0.50 1 d P B 2
H26D H 0.8603 0.6849 0.6248 0.044 Uiso 0.50 1 calc PR B 2
H26E H 0.7536 0.7723 0.6724 0.044 Uiso 0.50 1 calc PR B 2
H26F H 0.8395 0.8128 0.6187 0.044 Uiso 0.50 1 calc PR B 2
C27A C 0.8021(8) 0.7743(8) 0.5006(3) 0.0345(16) Uani 0.50 1 d P B 2
H27D H 0.8606 0.6968 0.4977 0.052 Uiso 0.50 1 calc PR B 2
H27E H 0.8438 0.8225 0.5006 0.052 Uiso 0.50 1 calc PR B 2
H27F H 0.7569 0.7960 0.4613 0.052 Uiso 0.50 1 calc PR B 2
C28A C 0.6259(8) 0.8991(6) 0.5753(5) 0.0334(16) Uani 0.50 1 d P B 2
H28D H 0.5716 0.9054 0.6176 0.050 Uiso 0.50 1 calc PR B 2
H28E H 0.5800 0.9212 0.5363 0.050 Uiso 0.50 1 calc PR B 2
H28F H 0.6669 0.9477 0.5755 0.050 Uiso 0.50 1 calc PR B 2
C30A C 0.4137(6) 0.8213(6) 0.5621(4) 0.0346(16) Uani 0.50 1 d P B 2
H30D H 0.3978 0.7872 0.6068 0.052 Uiso 0.50 1 calc PR B 2
H30E H 0.3432 0.8477 0.5380 0.052 Uiso 0.50 1 calc PR B 2
H30F H 0.4320 0.8842 0.5684 0.052 Uiso 0.50 1 calc PR B 2
C31A C 0.4911(8) 0.6322(8) 0.5212(4) 0.0296(16) Uani 0.50 1 d P B 2
H31D H 0.4693 0.6111 0.5686 0.044 Uiso 0.50 1 calc PR B 2
H31E H 0.5602 0.5695 0.5008 0.044 Uiso 0.50 1 calc PR B 2
H31F H 0.4235 0.6520 0.4953 0.044 Uiso 0.50 1 calc PR B 2
C32A C 0.5556(8) 0.7709(8) 0.4544(4) 0.0337(17) Uani 0.50 1 d P B 2
H32D H 0.5742 0.8346 0.4579 0.051 Uiso 0.50 1 calc PR B 2
H32E H 0.4895 0.7936 0.4270 0.051 Uiso 0.50 1 calc PR B 2
H32F H 0.6262 0.7111 0.4326 0.051 Uiso 0.50 1 calc PR B 2
C34A C 0.6968(6) 0.4711(5) 0.5377(3) 0.0254(12) Uani 0.50 1 d P B 2
H34D H 0.6505 0.5087 0.4997 0.038 Uiso 0.50 1 calc PR B 2
H34E H 0.6432 0.4624 0.5775 0.038 Uiso 0.50 1 calc PR B 2
H34F H 0.7571 0.3978 0.5245 0.038 Uiso 0.50 1 calc PR B 2
C35A C 0.8414(7) 0.5514(6) 0.4872(4) 0.0279(14) Uani 0.50 1 d P B 2
H35D H 0.7909 0.5872 0.4507 0.042 Uiso 0.50 1 calc PR B 2
H35E H 0.8993 0.4769 0.4745 0.042 Uiso 0.50 1 calc PR B 2
H35F H 0.8842 0.5959 0.4939 0.042 Uiso 0.50 1 calc PR B 2
C36A C 0.8275(7) 0.4916(6) 0.6100(4) 0.0276(13) Uani 0.50 1 d P B 2
H36D H 0.8659 0.5380 0.6201 0.041 Uiso 0.50 1 calc PR B 2
H36E H 0.8889 0.4184 0.5975 0.041 Uiso 0.50 1 calc PR B 2
H36F H 0.7750 0.4829 0.6504 0.041 Uiso 0.50 1 calc PR B 2
C38A C 0.7914(7) 0.6085(6) 0.9081(4) 0.0213(15) Uani 0.50 1 d P C 2
H38D H 0.7609 0.6358 0.9540 0.032 Uiso 0.50 1 calc PR C 2
H38E H 0.8337 0.6514 0.8826 0.032 Uiso 0.50 1 calc PR C 2
H38F H 0.8466 0.5298 0.9114 0.032 Uiso 0.50 1 calc PR C 2
C39A C 0.7401(6) 0.5774(5) 0.7984(3) 0.0230(12) Uani 0.50 1 d P C 2
H39D H 0.6740 0.5855 0.7742 0.034 Uiso 0.50 1 calc PR C 2
H39E H 0.7954 0.4988 0.8020 0.034 Uiso 0.50 1 calc PR C 2
H39F H 0.7825 0.6204 0.7732 0.034 Uiso 0.50 1 calc PR C 2
C40A C 0.6345(6) 0.5377(5) 0.9079(4) 0.0219(13) Uani 0.50 1 d P C 2
H40D H 0.5674 0.5452 0.8848 0.033 Uiso 0.50 1 calc PR C 2
H40E H 0.6063 0.5547 0.9558 0.033 Uiso 0.50 1 calc PR C 2
H40F H 0.6961 0.4614 0.9053 0.033 Uiso 0.50 1 calc PR C 2
C42A C 0.5518(9) 0.7623(7) 1.0154(5) 0.0233(18) Uani 0.50 1 d P C 2
H42D H 0.6046 0.8011 1.0044 0.035 Uiso 0.50 1 calc PR C 2
H42E H 0.6001 0.6820 1.0195 0.035 Uiso 0.50 1 calc PR C 2
H42F H 0.5016 0.7869 1.0587 0.035 Uiso 0.50 1 calc PR C 2
C43A C 0.3914(5) 0.7336(5) 0.9718(3) 0.0217(12) Uani 0.50 1 d P C 2
H43D H 0.3454 0.7560 0.9329 0.032 Uiso 0.50 1 calc PR C 2
H43E H 0.3369 0.7575 1.0139 0.032 Uiso 0.50 1 calc PR C 2
H43F H 0.4354 0.6526 0.9746 0.032 Uiso 0.50 1 calc PR C 2
C44A C 0.3932(6) 0.9172(5) 0.9573(3) 0.0218(12) Uani 0.50 1 d P C 2
H44D H 0.3431 0.9326 0.9208 0.033 Uiso 0.50 1 calc PR C 2
H44E H 0.4425 0.9596 0.9472 0.033 Uiso 0.50 1 calc PR C 2
H44F H 0.3422 0.9391 1.0007 0.033 Uiso 0.50 1 calc PR C 2
C46A C 0.5357(6) 0.9762(5) 0.8148(3) 0.0245(12) Uani 0.50 1 d P C 2
H46D H 0.4992 0.9538 0.7825 0.037 Uiso 0.50 1 calc PR C 2
H46E H 0.5774 1.0203 0.7902 0.037 Uiso 0.50 1 calc PR C 2
H46F H 0.4733 1.0209 0.8492 0.037 Uiso 0.50 1 calc PR C 2
C47A C 0.7292(5) 0.8259(5) 0.7817(3) 0.0247(12) Uani 0.50 1 d P C 2
H47D H 0.6940 0.8092 0.7462 0.037 Uiso 0.50 1 calc PR C 2
H47E H 0.7960 0.7583 0.7958 0.037 Uiso 0.50 1 calc PR C 2
H47F H 0.7582 0.8829 0.7638 0.037 Uiso 0.50 1 calc PR C 2
C48A C 0.6849(8) 0.8952(8) 0.8988(6) 0.0256(19) Uani 0.50 1 d P C 2
H48D H 0.7401 0.8247 0.9186 0.038 Uiso 0.50 1 calc PR C 2
H48E H 0.6257 0.9383 0.9350 0.038 Uiso 0.50 1 calc PR C 2
H48F H 0.7298 0.9376 0.8761 0.038 Uiso 0.50 1 calc PR C 2
C17 C 0.1559(3) 0.6448(3) 0.70867(15) 0.0221(6) Uani 1 1 d . . .
C21 C 0.3834(3) 0.4620(2) 0.75980(19) 0.0279(7) Uani 1 1 d . . .
C25 C 0.7116(3) 0.7871(3) 0.57001(16) 0.0277(7) Uani 1 1 d . . .
C29 C 0.5229(3) 0.7332(3) 0.5194(2) 0.0339(8) Uani 1 1 d . . .
C33 C 0.7601(3) 0.5422(3) 0.55591(19) 0.0300(7) Uani 1 1 d . . .
C37 C 0.6892(2) 0.6216(2) 0.87196(15) 0.0189(5) Uani 1 1 d . . .
C41 C 0.4781(3) 0.7869(3) 0.96268(18) 0.0266(7) Uani 1 1 d . . .
C45 C 0.6246(3) 0.8730(3) 0.84955(19) 0.0289(7) Uani 1 1 d . . .
C49 C -0.0466(8) 0.0120(7) 0.5310(5) 0.048(2) Uani 0.50 1 d P . .
H49A H -0.1031 -0.0203 0.5257 0.057 Uiso 0.50 1 calc PR . .
H49B H -0.0063 -0.0261 0.5717 0.057 Uiso 0.50 1 calc PR . .
C50 C -0.1143(9) 0.1293(8) 0.5432(5) 0.055(2) Uani 0.50 1 d PU . .
H50A H -0.0601 0.1614 0.5529 0.066 Uiso 0.50 1 calc PR . .
H50B H -0.1515 0.1695 0.5020 0.066 Uiso 0.50 1 calc PR . .
C51 C -0.2057(13) 0.1424(12) 0.6003(7) 0.089(4) Uani 0.50 1 d PU . .
H51A H -0.2512 0.2216 0.6083 0.134 Uiso 0.50 1 calc PR . .
H51B H -0.1685 0.1032 0.6410 0.134 Uiso 0.50 1 calc PR . .
H51C H -0.2597 0.1113 0.5902 0.134 Uiso 0.50 1 calc PR . .


_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 N1 1.863(3) . ?
Fe1 N4 2.000(2) . ?
Fe1 N2 2.006(2) . ?
Fe1 Fe2 2.5655(6) . ?
Fe2 N3 1.856(3) . ?
Fe2 N2 1.999(2) . ?
Fe2 N4 2.001(3) . ?
P1 N1 1.542(3) . ?
P1 C5 1.903(3) . ?
P1 C9 1.908(3) . ?
P1 C1 1.922(3) . ?
P2 N2 1.571(2) . ?
P2 C17 1.902(3) . ?
P2 C13 1.905(3) . ?
P2 C21 1.911(3) . ?
P3 N3 1.541(3) . ?
P3 C25 1.905(3) . ?
P3 C29 1.912(4) . ?
P3 C33 1.915(3) . ?
P4 N4 1.572(3) . ?
P4 C37 1.905(3) . ?
P4 C41 1.909(3) . ?
P4 C45 1.910(3) . ?
C1 C3 1.532(4) . ?
C1 C4 1.535(5) . ?
C1 C2 1.547(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.536(6) . ?
C5 C6 1.537(6) . ?
C5 C8 1.538(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C12 1.529(6) . ?
C9 C10 1.542(5) . ?
C9 C11 1.545(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C16 1.409(7) . ?
C13 C14A 1.51(3) . ?
C13 C15A 1.521(6) . ?
C13 C14 1.56(2) . ?
C13 C15 1.638(7) . ?
C13 C16A 1.675(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C17 1.444(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C17 1.575(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C17 1.630(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C21 1.524(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C21 1.474(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C21 1.676(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C25 1.431(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C25 1.524(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C25 1.647(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C29 1.588(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C29 1.532(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C29 1.671(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 C33 1.600(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C33 1.434(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C33 1.662(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 C37 1.575(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C37 1.527(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C37 1.487(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 C41 1.622(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C41 1.631(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C41 1.494(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 C45 1.646(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C45 1.395(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C45 1.575(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C18A C17 1.599(7) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A C17 1.568(7) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A C17 1.430(8) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C22A C21 1.645(7) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A C21 1.576(10) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A C21 1.407(7) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C26A C25 1.615(13) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A C25 1.612(8) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A C25 1.422(9) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C30A C29 1.568(8) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A C29 1.549(9) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A C29 1.394(9) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C34A C33 1.565(7) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A C33 1.592(8) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A C33 1.399(7) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C38A C37 1.498(9) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A C37 1.575(7) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A C37 1.587(7) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C42A C41 1.423(11) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A C41 1.501(6) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A C41 1.603(7) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C46A C45 1.524(7) . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A C45 1.689(7) . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A C45 1.451(11) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49 C50 1.454(13) . ?
C49 C49 1.51(2) 2_556 ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.442(18) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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
N1 Fe1 N4 134.21(12) . . ?
N1 Fe1 N2 133.44(12) . . ?
N4 Fe1 N2 91.88(10) . . ?
N1 Fe1 Fe2 152.09(8) . . ?
N4 Fe1 Fe2 50.14(8) . . ?
N2 Fe1 Fe2 50.03(7) . . ?
N3 Fe2 N2 135.79(14) . . ?
N3 Fe2 N4 131.90(14) . . ?
N2 Fe2 N4 92.07(10) . . ?
N3 Fe2 Fe1 153.42(10) . . ?
N2 Fe2 Fe1 50.28(7) . . ?
N4 Fe2 Fe1 50.10(7) . . ?
N1 P1 C5 111.35(16) . . ?
N1 P1 C9 111.67(15) . . ?
C5 P1 C9 107.97(18) . . ?
N1 P1 C1 110.84(15) . . ?
C5 P1 C1 105.95(15) . . ?
C9 P1 C1 108.84(15) . . ?
N2 P2 C17 111.17(14) . . ?
N2 P2 C13 110.76(13) . . ?
C17 P2 C13 107.74(14) . . ?
N2 P2 C21 110.93(13) . . ?
C17 P2 C21 107.62(14) . . ?
C13 P2 C21 108.49(16) . . ?
N3 P3 C25 111.83(17) . . ?
N3 P3 C29 112.19(19) . . ?
C25 P3 C29 106.88(15) . . ?
N3 P3 C33 109.66(16) . . ?
C25 P3 C33 107.99(15) . . ?
C29 P3 C33 108.11(16) . . ?
N4 P4 C37 111.14(13) . . ?
N4 P4 C41 110.68(14) . . ?
C37 P4 C41 108.01(14) . . ?
N4 P4 C45 110.95(14) . . ?
C37 P4 C45 107.88(14) . . ?
C41 P4 C45 108.06(15) . . ?
P1 N1 Fe1 153.32(17) . . ?
P2 N2 Fe2 140.17(14) . . ?
P2 N2 Fe1 137.74(14) . . ?
Fe2 N2 Fe1 79.68(9) . . ?
P3 N3 Fe2 161.3(2) . . ?
P4 N4 Fe1 140.88(16) . . ?
P4 N4 Fe2 137.79(15) . . ?
Fe1 N4 Fe2 79.76(9) . . ?
C3 C1 C4 106.8(3) . . ?
C3 C1 C2 109.6(3) . . ?
C4 C1 C2 106.0(3) . . ?
C3 C1 P1 117.5(2) . . ?
C4 C1 P1 108.5(2) . . ?
C2 C1 P1 107.9(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3 H3D 109.5 . . ?
H3B C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 C6 108.7(4) . . ?
C7 C5 C8 104.2(3) . . ?
C6 C5 C8 109.2(4) . . ?
C7 C5 P1 109.3(3) . . ?
C6 C5 P1 117.1(3) . . ?
C8 C5 P1 107.6(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C9 C10 109.2(3) . . ?
C12 C9 C11 106.1(4) . . ?
C10 C9 C11 108.3(3) . . ?
C12 C9 P1 108.7(2) . . ?
C10 C9 P1 116.4(3) . . ?
C11 C9 P1 107.8(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14A C13 C15A 111.0(5) . . ?
C16 C13 C14 115.6(9) . . ?
C16 C13 C15 107.2(5) . . ?
C14 C13 C15 102.2(6) . . ?
C14A C13 C16A 103.5(8) . . ?
C15A C13 C16A 100.0(4) . . ?
C16 C13 P2 115.6(3) . . ?
C14A C13 P2 121.9(7) . . ?
C15A C13 P2 112.2(3) . . ?
C14 C13 P2 112.2(7) . . ?
C15 C13 P2 102.0(3) . . ?
C16A C13 P2 105.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21 C24A H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25 C28A H28D 109.5 . . ?
C25 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C25 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29 C32A H32D 109.5 . . ?
C29 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C33 C34A H34D 109.5 . . ?
C33 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C33 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33 C35A H35D 109.5 . . ?
C33 C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C33 C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33 C36A H36D 109.5 . . ?
C33 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C33 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C37 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37 C39A H39D 109.5 . . ?
C37 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37 C40A H40D 109.5 . . ?
C37 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C37 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C41 C42A H42D 109.5 . . ?
C41 C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41 C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41 C43A H43D 109.5 . . ?
C41 C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C41 C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C41 C44A H44D 109.5 . . ?
C41 C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C41 C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C45 C46A H46D 109.5 . . ?
C45 C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C45 C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45 C47A H47D 109.5 . . ?
C45 C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C45 C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C45 C48A H48D 109.5 . . ?
C45 C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C45 C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C20A C17 C19A 112.5(5) . . ?
C18 C17 C19 106.8(4) . . ?
C20A C17 C18A 110.2(5) . . ?
C19A C17 C18A 101.5(4) . . ?
C18 C17 C20 109.8(4) . . ?
C19 C17 C20 102.8(4) . . ?
C20A C17 P2 120.4(3) . . ?
C18 C17 P2 114.2(3) . . ?
C19A C17 P2 106.2(3) . . ?
C19 C17 P2 106.7(3) . . ?
C18A C17 P2 104.1(3) . . ?
C20 C17 P2 115.4(3) . . ?
C23 C21 C22 111.0(5) . . ?
C24A C21 C23A 114.5(5) . . ?
C24A C21 C22A 107.8(5) . . ?
C23A C21 C22A 102.1(5) . . ?
C23 C21 C24 104.4(5) . . ?
C22 C21 C24 99.7(4) . . ?
C24A C21 P2 113.8(3) . . ?
C23 C21 P2 122.4(4) . . ?
C22 C21 P2 111.4(3) . . ?
C23A C21 P2 112.4(4) . . ?
C22A C21 P2 104.9(3) . . ?
C24 C21 P2 104.9(3) . . ?
C26 C25 C27 113.8(6) . . ?
C28A C25 C27A 110.5(6) . . ?
C28A C25 C26A 107.5(6) . . ?
C27A C25 C26A 101.5(5) . . ?
C26 C25 C28 106.4(5) . . ?
C27 C25 C28 105.8(5) . . ?
C28A C25 P3 112.4(4) . . ?
C26 C25 P3 108.2(5) . . ?
C27 C25 P3 118.4(3) . . ?
C27A C25 P3 113.6(3) . . ?
C26A C25 P3 110.6(5) . . ?
C28 C25 P3 102.8(3) . . ?
C32A C29 C31A 114.8(6) . . ?
C32A C29 C30A 115.6(6) . . ?
C31A C29 C30A 104.8(5) . . ?
C31 C29 C30 104.4(5) . . ?
C31 C29 C32 102.5(5) . . ?
C30 C29 C32 100.5(5) . . ?
C32A C29 P3 116.6(4) . . ?
C31 C29 P3 115.3(4) . . ?
C31A C29 P3 102.6(4) . . ?
C30A C29 P3 100.6(3) . . ?
C30 C29 P3 113.8(3) . . ?
C32 C29 P3 118.3(4) . . ?
C36A C33 C34A 111.5(5) . . ?
C36A C33 C35A 112.1(5) . . ?
C34A C33 C35A 104.0(4) . . ?
C35 C33 C34 111.4(5) . . ?
C35 C33 C36 107.7(5) . . ?
C34 C33 C36 97.6(5) . . ?
C36A C33 P3 108.9(3) . . ?
C35 C33 P3 120.6(4) . . ?
C34A C33 P3 108.2(3) . . ?
C35A C33 P3 112.0(3) . . ?
C34 C33 P3 107.4(3) . . ?
C36 C33 P3 109.8(3) . . ?
C40 C37 C39 108.8(4) . . ?
C38A C37 C39A 108.7(5) . . ?
C40 C37 C38 108.2(5) . . ?
C39 C37 C38 107.5(4) . . ?
C38A C37 C40A 108.4(5) . . ?
C39A C37 C40A 103.3(4) . . ?
C40 C37 P4 110.8(3) . . ?
C38A C37 P4 116.2(3) . . ?
C39 C37 P4 106.2(3) . . ?
C39A C37 P4 113.3(3) . . ?
C38 C37 P4 115.2(4) . . ?
C40A C37 P4 106.0(3) . . ?
C42A C41 C43A 116.2(5) . . ?
C42A C41 C44A 110.6(5) . . ?
C43A C41 C44A 103.2(4) . . ?
C44 C41 C42 106.8(5) . . ?
C44 C41 C43 103.7(4) . . ?
C42 C41 C43 100.1(4) . . ?
C42A C41 P4 115.7(5) . . ?
C44 C41 P4 116.0(3) . . ?
C43A C41 P4 108.2(3) . . ?
C44A C41 P4 101.1(3) . . ?
C42 C41 P4 117.7(4) . . ?
C43 C41 P4 110.6(3) . . ?
C48A C45 C46A 114.9(5) . . ?
C47 C45 C48 114.8(5) . . ?
C47 C45 C46 107.6(4) . . ?
C48 C45 C46 101.5(5) . . ?
C48A C45 C47A 105.2(5) . . ?
C46A C45 C47A 98.7(4) . . ?
C47 C45 P4 110.3(3) . . ?
C48A C45 P4 119.7(5) . . ?
C46A C45 P4 109.8(3) . . ?
C48 C45 P4 116.1(4) . . ?
C46 C45 P4 105.4(3) . . ?
C47A C45 P4 105.7(3) . . ?
C50 C49 C49 114.6(9) . 2_556 ?
C50 C49 H49A 108.6 . . ?
C49 C49 H49A 108.6 2_556 . ?
C50 C49 H49B 108.6 . . ?
C49 C49 H49B 108.6 2_556 . ?
H49A C49 H49B 107.6 . . ?
C51 C50 C49 109.7(9) . . ?
C51 C50 H50A 109.7 . . ?
C49 C50 H50A 109.7 . . ?
C51 C50 H50B 109.7 . . ?
C49 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.112

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_tao5a
_database_code_depnum_ccdc_archive 'CCDC 1542180'

_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H120 Co2 N4 P4'
_chemical_formula_weight         1055.26

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   24.1030(10)
_cell_length_b                   22.7743(10)
_cell_length_c                   22.3132(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12248.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    172361
_cell_measurement_theta_min      2.834
_cell_measurement_theta_max      27.529

_exptl_crystal_description       block
_exptl_crystal_colour            deepgreen
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             4640
_exptl_transmission_factor_min   0.6874
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.681
_shelx_estimated_absorpt_T_min   0.6874
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            172361
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.834
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             25317
_reflns_number_gt                22219
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+25.5976P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.022(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         25317
_refine_ls_number_parameters     1067
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1200
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.020
_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_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 0.68083(3) 0.73199(3) 0.32530(3) 0.01622(14) Uani 1 1 d . . . . .
Co2 Co 0.68885(2) 0.80497(3) 0.24084(3) 0.01385(12) Uani 1 1 d . . . . .
Co3 Co 0.56104(2) 0.67852(3) 0.74353(3) 0.01617(13) Uani 1 1 d . . . . .
Co4 Co 0.57074(2) 0.74472(2) 0.83320(3) 0.01450(13) Uani 1 1 d . . . . .
P1 P 0.56837(5) 0.73349(5) 0.23947(6) 0.0178(2) Uani 1 1 d . . . . .
P2 P 0.74818(6) 0.61386(6) 0.36806(7) 0.0313(3) Uani 1 1 d . . . . .
P3 P 0.76109(5) 0.83448(6) 0.11685(6) 0.0194(2) Uani 1 1 d . . . . .
P4 P 0.71118(5) 0.86517(5) 0.37459(5) 0.0152(2) Uani 1 1 d . . . . .
P5 P 0.54345(5) 0.60815(5) 0.87327(5) 0.0166(2) Uani 1 1 d . . . . .
P6 P 0.48648(5) 0.65068(6) 0.62041(6) 0.0222(3) Uani 1 1 d . . . . .
P7 P 0.68049(5) 0.75119(5) 0.74181(6) 0.0191(2) Uani 1 1 d . . . . .
P8 P 0.49887(5) 0.85623(5) 0.88003(6) 0.0186(2) Uani 1 1 d . . . . .
N1 N 0.62881(16) 0.74962(18) 0.25997(18) 0.0208(9) Uani 1 1 d . . . . .
N2 N 0.7072(2) 0.6656(2) 0.3601(3) 0.0512(17) Uani 1 1 d . . . . .
N3 N 0.72437(19) 0.8289(2) 0.1736(2) 0.0315(11) Uani 1 1 d . . . . .
N4 N 0.70306(16) 0.81547(16) 0.32713(18) 0.0182(8) Uani 1 1 d . . . . .
N5 N 0.55059(17) 0.66069(16) 0.82864(18) 0.0186(8) Uani 1 1 d . . . . .
N6 N 0.5231(2) 0.6584(2) 0.6767(2) 0.0328(11) Uani 1 1 d . . . . .
N7 N 0.62068(17) 0.73520(19) 0.76425(18) 0.0220(9) Uani 1 1 d . . . . .
N8 N 0.54140(18) 0.80509(18) 0.8766(2) 0.0266(9) Uani 1 1 d . . . . .
C1 C 0.5879(5) 0.7051(5) 0.1185(6) 0.0378(19) Uiso 0.5 1 d . . P A 1
H1A H 0.558631 0.732496 0.106463 0.057 Uiso 0.5 1 calc R U P A 1
H1B H 0.622689 0.726657 0.124360 0.057 Uiso 0.5 1 calc R U P A 1
H1C H 0.593035 0.675469 0.087100 0.057 Uiso 0.5 1 calc R U P A 1
C2 C 0.6189(5) 0.6327(5) 0.1933(6) 0.0373(19) Uiso 0.5 1 d . . P A 1
H2B H 0.652357 0.656137 0.200373 0.056 Uiso 0.5 1 calc R U P A 1
H2C H 0.610697 0.609162 0.229008 0.056 Uiso 0.5 1 calc R U P A 1
H2D H 0.624909 0.606635 0.158997 0.056 Uiso 0.5 1 calc R U P A 1
C3 C 0.5180(6) 0.6351(6) 0.1693(6) 0.040(2) Uiso 0.5 1 d . . P A 1
H3A H 0.486325 0.660704 0.160874 0.061 Uiso 0.5 1 calc R U P A 1
H3B H 0.524438 0.608998 0.135110 0.061 Uiso 0.5 1 calc R U P A 1
H3C H 0.510226 0.611526 0.205121 0.061 Uiso 0.5 1 calc R U P A 1
C4 C 0.5705(2) 0.6732(3) 0.1803(3) 0.0307(12) Uani 1 1 d . . . . .
C5 C 0.4629(5) 0.6990(5) 0.2965(6) 0.0277(18) Uiso 0.5 1 d . . P B 1
H5A H 0.455658 0.676183 0.260045 0.042 Uiso 0.5 1 calc R U P B 1
H5B H 0.447030 0.678542 0.331117 0.042 Uiso 0.5 1 calc R U P B 1
H5C H 0.445828 0.737871 0.292706 0.042 Uiso 0.5 1 calc R U P B 1
C6 C 0.5375(5) 0.7406(5) 0.3607(5) 0.0311(17) Uiso 0.5 1 d . . P B 1
H6A H 0.577758 0.744510 0.365530 0.047 Uiso 0.5 1 calc R U P B 1
H6B H 0.520796 0.779692 0.357261 0.047 Uiso 0.5 1 calc R U P B 1
H6C H 0.521998 0.720363 0.395672 0.047 Uiso 0.5 1 calc R U P B 1
C7 C 0.5520(5) 0.6419(5) 0.3207(6) 0.0322(18) Uiso 0.5 1 d . . P B 1
H7A H 0.546297 0.615157 0.286810 0.048 Uiso 0.5 1 calc R U P B 1
H7B H 0.591885 0.646309 0.328137 0.048 Uiso 0.5 1 calc R U P B 1
H7C H 0.534065 0.625749 0.356470 0.048 Uiso 0.5 1 calc R U P B 1
C8 C 0.5252(2) 0.7057(3) 0.3051(2) 0.0319(13) Uani 1 1 d . . . . .
C9 C 0.5115(5) 0.8392(5) 0.2620(6) 0.0364(18) Uiso 0.5 1 d . . P C 1
H9A H 0.488690 0.815204 0.288801 0.055 Uiso 0.5 1 calc R U P C 1
H9B H 0.543983 0.853802 0.283849 0.055 Uiso 0.5 1 calc R U P C 1
H9C H 0.489639 0.872541 0.247352 0.055 Uiso 0.5 1 calc R U P C 1
C10 C 0.5648(5) 0.8375(5) 0.1685(6) 0.0310(18) Uiso 0.5 1 d . . P C 1
H10A H 0.577971 0.815296 0.133728 0.047 Uiso 0.5 1 calc R U P C 1
H10B H 0.542294 0.870798 0.154932 0.047 Uiso 0.5 1 calc R U P C 1
H10C H 0.596639 0.852059 0.191429 0.047 Uiso 0.5 1 calc R U P C 1
C11 C 0.4758(5) 0.7797(5) 0.1721(6) 0.0299(18) Uiso 0.5 1 d . . P C 1
H11A H 0.454060 0.754234 0.198626 0.045 Uiso 0.5 1 calc R U P C 1
H11B H 0.453775 0.814438 0.161641 0.045 Uiso 0.5 1 calc R U P C 1
H11C H 0.485455 0.758218 0.135560 0.045 Uiso 0.5 1 calc R U P C 1
C12 C 0.5317(3) 0.8000(3) 0.2059(3) 0.0365(14) Uani 1 1 d . . . . .
C13 C 0.6609(3) 0.5386(4) 0.3343(4) 0.064(2) Uani 1 1 d . . . . .
H13A H 0.652460 0.532181 0.376732 0.096 Uiso 1 1 calc R U . . .
H13B H 0.642168 0.574335 0.320436 0.096 Uiso 1 1 calc R U . . .
H13C H 0.647864 0.504965 0.310795 0.096 Uiso 1 1 calc R U . . .
C14 C 0.7511(3) 0.4865(3) 0.3434(3) 0.0449(16) Uani 1 1 d . . . . .
H14A H 0.745658 0.479472 0.386375 0.067 Uiso 1 1 calc R U . . .
H14B H 0.733575 0.454842 0.320483 0.067 Uiso 1 1 calc R U . . .
H14C H 0.790895 0.487529 0.334525 0.067 Uiso 1 1 calc R U . . .
C15 C 0.7337(4) 0.5553(5) 0.2594(3) 0.075(3) Uani 1 1 d . . . . .
H15A H 0.717095 0.592815 0.247559 0.113 Uiso 1 1 calc R U . . .
H15B H 0.773577 0.556023 0.250908 0.113 Uiso 1 1 calc R U . . .
H15C H 0.716258 0.523336 0.236867 0.113 Uiso 1 1 calc R U . . .
C16 C 0.7247(3) 0.5456(3) 0.3261(3) 0.0463(16) Uani 1 1 d . . . . .
C17 C 0.8489(3) 0.6752(3) 0.3852(4) 0.0486(17) Uani 1 1 d . . . . .
H17A H 0.853225 0.655167 0.423837 0.073 Uiso 1 1 calc R U . . .
H17B H 0.885488 0.686684 0.370036 0.073 Uiso 1 1 calc R U . . .
H17C H 0.825858 0.710219 0.390479 0.073 Uiso 1 1 calc R U . . .
C18 C 0.8161(3) 0.6678(3) 0.2822(3) 0.0511(19) Uani 1 1 d . . . . .
H18A H 0.790808 0.701051 0.288087 0.077 Uiso 1 1 calc R U . . .
H18B H 0.852739 0.682477 0.270504 0.077 Uiso 1 1 calc R U . . .
H18C H 0.801519 0.642288 0.250500 0.077 Uiso 1 1 calc R U . . .
C19 C 0.8606(2) 0.5810(3) 0.3308(3) 0.0410(15) Uani 1 1 d . . . . .
H19A H 0.863709 0.558712 0.368189 0.062 Uiso 1 1 calc R U . . .
H19B H 0.846070 0.555459 0.299125 0.062 Uiso 1 1 calc R U . . .
H19C H 0.897290 0.595648 0.319129 0.062 Uiso 1 1 calc R U . . .
C20 C 0.8209(2) 0.6333(2) 0.3400(3) 0.0350(14) Uani 1 1 d . . . . .
C21 C 0.8019(3) 0.5552(3) 0.4692(3) 0.0441(16) Uani 1 1 d . . . . .
H21A H 0.801341 0.518677 0.446083 0.066 Uiso 1 1 calc R U . . .
H21B H 0.836518 0.576370 0.461335 0.066 Uiso 1 1 calc R U . . .
H21C H 0.799257 0.546153 0.512056 0.066 Uiso 1 1 calc R U . . .
C22 C 0.6988(3) 0.5618(3) 0.4695(3) 0.0501(19) Uani 1 1 d . . . . .
H22A H 0.666685 0.585625 0.458095 0.075 Uiso 1 1 calc R U . . .
H22B H 0.696850 0.523616 0.449344 0.075 Uiso 1 1 calc R U . . .
H22C H 0.698833 0.555887 0.513019 0.075 Uiso 1 1 calc R U . . .
C23 C 0.7531(4) 0.6511(3) 0.4869(3) 0.065(2) Uani 1 1 d . . . . .
H23A H 0.721454 0.675514 0.474942 0.098 Uiso 1 1 calc R U . . .
H23B H 0.750414 0.642160 0.529773 0.098 Uiso 1 1 calc R U . . .
H23C H 0.787675 0.672377 0.479051 0.098 Uiso 1 1 calc R U . . .
C24 C 0.7526(3) 0.5936(3) 0.4508(3) 0.0371(15) Uani 1 1 d . . . . .
C25 C 0.8383(3) 0.7435(3) 0.1340(3) 0.0424(15) Uani 1 1 d . . . . .
H25A H 0.825215 0.745015 0.175568 0.064 Uiso 1 1 calc R U . . .
H25B H 0.850914 0.703655 0.124664 0.064 Uiso 1 1 calc R U . . .
H25C H 0.869196 0.771081 0.128888 0.064 Uiso 1 1 calc R U . . .
C26 C 0.7458(3) 0.7137(3) 0.1017(3) 0.0445(17) Uani 1 1 d . . . . .
H26A H 0.714177 0.722337 0.075565 0.067 Uiso 1 1 calc R U . . .
H26B H 0.760673 0.674797 0.091903 0.067 Uiso 1 1 calc R U . . .
H26C H 0.733787 0.714330 0.143597 0.067 Uiso 1 1 calc R U . . .
C27 C 0.8131(3) 0.7576(3) 0.0273(3) 0.0429(16) Uani 1 1 d . . . . .
H27A H 0.783213 0.768359 -0.000490 0.064 Uiso 1 1 calc R U . . .
H27B H 0.844046 0.785111 0.022607 0.064 Uiso 1 1 calc R U . . .
H27C H 0.825764 0.717685 0.018382 0.064 Uiso 1 1 calc R U . . .
C28 C 0.7913(2) 0.7603(2) 0.0921(3) 0.0297(12) Uani 1 1 d . . . . .
C29 C 0.7985(3) 0.9494(3) 0.1385(3) 0.0415(15) Uani 1 1 d . . . . .
H29A H 0.768730 0.949196 0.168443 0.062 Uiso 1 1 calc R U . . .
H29B H 0.828214 0.975772 0.151726 0.062 Uiso 1 1 calc R U . . .
H29C H 0.783758 0.963119 0.100043 0.062 Uiso 1 1 calc R U . . .
C30 C 0.8472(2) 0.8705(3) 0.1924(3) 0.0372(14) Uani 1 1 d . . . . .
H30A H 0.817988 0.869966 0.222932 0.056 Uiso 1 1 calc R U . . .
H30B H 0.864394 0.831628 0.189766 0.056 Uiso 1 1 calc R U . . .
H30C H 0.875350 0.899657 0.203283 0.056 Uiso 1 1 calc R U . . .
C31 C 0.8684(2) 0.8873(3) 0.0842(3) 0.0418(16) Uani 1 1 d . . . . .
H31A H 0.883266 0.847544 0.079410 0.063 Uiso 1 1 calc R U . . .
H31B H 0.853648 0.901075 0.045720 0.063 Uiso 1 1 calc R U . . .
H31C H 0.898103 0.913729 0.097403 0.063 Uiso 1 1 calc R U . . .
C32 C 0.8217(2) 0.8868(3) 0.1312(2) 0.0287(12) Uani 1 1 d . . . . .
C33 C 0.7508(3) 0.8908(3) -0.0009(2) 0.0334(13) Uani 1 1 d . . . . .
H33A H 0.775840 0.921638 0.013507 0.050 Uiso 1 1 calc R U . . .
H33B H 0.772450 0.859734 -0.020233 0.050 Uiso 1 1 calc R U . . .
H33C H 0.724709 0.907631 -0.029954 0.050 Uiso 1 1 calc R U . . .
C34 C 0.6805(2) 0.9133(2) 0.0782(3) 0.0306(12) Uani 1 1 d . . . . .
H34A H 0.659579 0.897273 0.112139 0.046 Uiso 1 1 calc R U . . .
H34B H 0.703135 0.946409 0.091764 0.046 Uiso 1 1 calc R U . . .
H34C H 0.654561 0.926659 0.047216 0.046 Uiso 1 1 calc R U . . .
C35 C 0.6795(2) 0.8169(2) 0.0281(3) 0.0296(12) Uani 1 1 d . . . . .
H35A H 0.658477 0.799952 0.061458 0.044 Uiso 1 1 calc R U . . .
H35B H 0.653754 0.834046 -0.001048 0.044 Uiso 1 1 calc R U . . .
H35C H 0.701495 0.786149 0.008674 0.044 Uiso 1 1 calc R U . . .
C36 C 0.7185(2) 0.8651(2) 0.0520(2) 0.0249(11) Uani 1 1 d . . . . .
C37 C 0.6010(3) 0.8822(4) 0.4094(4) 0.060(2) Uani 1 1 d . . . . .
H37A H 0.593070 0.859389 0.373131 0.090 Uiso 1 1 calc R U . . .
H37B H 0.571292 0.876158 0.438687 0.090 Uiso 1 1 calc R U . . .
H37C H 0.603268 0.923994 0.399101 0.090 Uiso 1 1 calc R U . . .
C38 C 0.6476(3) 0.7979(3) 0.4565(3) 0.059(2) Uani 1 1 d . . . . .
H38A H 0.682010 0.782813 0.474163 0.088 Uiso 1 1 calc R U . . .
H38B H 0.617876 0.796413 0.486479 0.088 Uiso 1 1 calc R U . . .
H38C H 0.637332 0.773769 0.421918 0.088 Uiso 1 1 calc R U . . .
C39 C 0.6678(3) 0.8984(3) 0.4927(3) 0.0390(15) Uani 1 1 d . . . . .
H39A H 0.703127 0.886094 0.510486 0.058 Uiso 1 1 calc R U . . .
H39B H 0.669789 0.940139 0.482126 0.058 Uiso 1 1 calc R U . . .
H39C H 0.637812 0.892303 0.521711 0.058 Uiso 1 1 calc R U . . .
C40 C 0.6564(2) 0.8621(3) 0.4362(3) 0.0313(12) Uani 1 1 d . . . . .
C41 C 0.6588(4) 0.9428(3) 0.2937(3) 0.057(2) Uani 1 1 d . . . . .
H41A H 0.623665 0.936652 0.314946 0.085 Uiso 1 1 calc R U . . .
H41B H 0.658171 0.981118 0.273778 0.085 Uiso 1 1 calc R U . . .
H41C H 0.663668 0.911799 0.263631 0.085 Uiso 1 1 calc R U . . .
C42 C 0.7600(4) 0.9506(3) 0.3020(3) 0.053(2) Uani 1 1 d . . . . .
H42A H 0.764764 0.918027 0.273756 0.080 Uiso 1 1 calc R U . . .
H42B H 0.756747 0.987531 0.279790 0.080 Uiso 1 1 calc R U . . .
H42C H 0.792252 0.952518 0.328738 0.080 Uiso 1 1 calc R U . . .
C43 C 0.7014(3) 0.9924(2) 0.3829(3) 0.0394(15) Uani 1 1 d . . . . .
H43A H 0.667868 0.986937 0.407122 0.059 Uiso 1 1 calc R U . . .
H43B H 0.733887 0.994140 0.409156 0.059 Uiso 1 1 calc R U . . .
H43C H 0.698382 1.029154 0.360208 0.059 Uiso 1 1 calc R U . . .
C44 C 0.7076(3) 0.9407(2) 0.3391(2) 0.0297(12) Uani 1 1 d . . . . .
C45 C 0.8042(3) 0.9104(3) 0.4455(3) 0.0415(15) Uani 1 1 d . . . . .
H45A H 0.777854 0.921730 0.476854 0.062 Uiso 1 1 calc R U . . .
H45B H 0.839901 0.900245 0.463785 0.062 Uiso 1 1 calc R U . . .
H45C H 0.809383 0.943340 0.417714 0.062 Uiso 1 1 calc R U . . .
C46 C 0.8233(2) 0.8401(3) 0.3622(3) 0.0347(13) Uani 1 1 d . . . . .
H46A H 0.826118 0.872016 0.332869 0.052 Uiso 1 1 calc R U . . .
H46B H 0.859719 0.833283 0.380447 0.052 Uiso 1 1 calc R U . . .
H46C H 0.810815 0.804233 0.342052 0.052 Uiso 1 1 calc R U . . .
C47 C 0.7794(3) 0.8053(3) 0.4549(3) 0.0364(14) Uani 1 1 d . . . . .
H47A H 0.753026 0.814099 0.487156 0.055 Uiso 1 1 calc R U . . .
H47B H 0.767418 0.769840 0.433662 0.055 Uiso 1 1 calc R U . . .
H47C H 0.816322 0.798889 0.472056 0.055 Uiso 1 1 calc R U . . .
C48 C 0.7815(2) 0.8570(2) 0.4110(2) 0.0252(11) Uani 1 1 d . . . . .
C49 C 0.4520(3) 0.5560(4) 0.9418(4) 0.059(2) Uani 1 1 d . . . . .
H49A H 0.478841 0.543998 0.972449 0.088 Uiso 1 1 calc R U . . .
H49B H 0.415995 0.563572 0.960780 0.088 Uiso 1 1 calc R U . . .
H49C H 0.447949 0.524528 0.912154 0.088 Uiso 1 1 calc R U . . .
C50 C 0.4298(2) 0.6296(3) 0.8632(3) 0.0477(18) Uani 1 1 d . . . . .
H50A H 0.442217 0.665387 0.842828 0.072 Uiso 1 1 calc R U . . .
H50B H 0.425870 0.597845 0.833898 0.072 Uiso 1 1 calc R U . . .
H50C H 0.393917 0.636889 0.882524 0.072 Uiso 1 1 calc R U . . .
C51 C 0.4748(3) 0.6631(3) 0.9565(3) 0.058(2) Uani 1 1 d . . . . .
H51A H 0.501776 0.653806 0.987984 0.086 Uiso 1 1 calc R U . . .
H51B H 0.486025 0.699296 0.936035 0.086 Uiso 1 1 calc R U . . .
H51C H 0.438080 0.668609 0.974514 0.086 Uiso 1 1 calc R U . . .
C52 C 0.4725(3) 0.6120(3) 0.9107(3) 0.0382(15) Uani 1 1 d . . . . .
C53 C 0.5867(3) 0.5711(3) 0.9898(3) 0.0408(15) Uani 1 1 d . . . . .
H53A H 0.580407 0.530442 0.977045 0.061 Uiso 1 1 calc R U . . .
H53B H 0.618547 0.572552 1.017036 0.061 Uiso 1 1 calc R U . . .
H53C H 0.553622 0.585773 1.010471 0.061 Uiso 1 1 calc R U . . .
C54 C 0.6544(3) 0.5902(3) 0.9075(3) 0.0446(16) Uani 1 1 d . . . . .
H54A H 0.662492 0.614301 0.872185 0.067 Uiso 1 1 calc R U . . .
H54B H 0.683856 0.595328 0.937272 0.067 Uiso 1 1 calc R U . . .
H54C H 0.652290 0.548807 0.895720 0.067 Uiso 1 1 calc R U . . .
C55 C 0.6082(4) 0.6729(3) 0.9556(3) 0.062(2) Uani 1 1 d . . . . .
H55A H 0.615728 0.697869 0.920725 0.093 Uiso 1 1 calc R U . . .
H55B H 0.575043 0.687344 0.976377 0.093 Uiso 1 1 calc R U . . .
H55C H 0.639969 0.674122 0.982942 0.093 Uiso 1 1 calc R U . . .
C56 C 0.5984(3) 0.6094(2) 0.9347(2) 0.0306(13) Uani 1 1 d . . . . .
C57 C 0.4958(3) 0.5249(3) 0.7960(3) 0.0451(17) Uani 1 1 d . . . . .
H57A H 0.489074 0.558791 0.769957 0.068 Uiso 1 1 calc R U . . .
H57B H 0.500035 0.489500 0.771380 0.068 Uiso 1 1 calc R U . . .
H57C H 0.464449 0.519851 0.823405 0.068 Uiso 1 1 calc R U . . .
C58 C 0.5964(3) 0.5375(3) 0.7861(3) 0.0439(17) Uani 1 1 d . . . . .
H58A H 0.591163 0.571796 0.760195 0.066 Uiso 1 1 calc R U . . .
H58B H 0.632214 0.540500 0.806640 0.066 Uiso 1 1 calc R U . . .
H58C H 0.595652 0.501704 0.761739 0.066 Uiso 1 1 calc R U . . .
C59 C 0.5586(3) 0.4813(2) 0.8726(3) 0.0321(12) Uani 1 1 d . . . . .
H59A H 0.529020 0.479173 0.902610 0.048 Uiso 1 1 calc R U . . .
H59B H 0.558039 0.445683 0.847901 0.048 Uiso 1 1 calc R U . . .
H59C H 0.594601 0.484479 0.892803 0.048 Uiso 1 1 calc R U . . .
C60 C 0.5496(2) 0.5351(2) 0.8327(2) 0.0265(11) Uani 1 1 d . . . . .
C61 C 0.4076(3) 0.7398(3) 0.6363(3) 0.0458(17) Uani 1 1 d . . . . .
H61A H 0.420471 0.738556 0.677909 0.069 Uiso 1 1 calc R U . . .
H61B H 0.394648 0.779497 0.626726 0.069 Uiso 1 1 calc R U . . .
H61C H 0.377058 0.711867 0.630976 0.069 Uiso 1 1 calc R U . . .
C62 C 0.4999(3) 0.7711(3) 0.6035(3) 0.0406(15) Uani 1 1 d . . . . .
H62A H 0.531841 0.762804 0.577659 0.061 Uiso 1 1 calc R U . . .
H62B H 0.484415 0.809559 0.593217 0.061 Uiso 1 1 calc R U . . .
H62C H 0.511891 0.771266 0.645518 0.061 Uiso 1 1 calc R U . . .
C63 C 0.4344(3) 0.7256(3) 0.5296(3) 0.0387(14) Uani 1 1 d . . . . .
H63A H 0.464633 0.715097 0.502256 0.058 Uiso 1 1 calc R U . . .
H63B H 0.403737 0.697681 0.524637 0.058 Uiso 1 1 calc R U . . .
H63C H 0.421327 0.765312 0.520388 0.058 Uiso 1 1 calc R U . . .
C64 C 0.4554(2) 0.7234(2) 0.5944(3) 0.0286(12) Uani 1 1 d . . . . .
C65 C 0.4984(3) 0.5939(3) 0.5030(3) 0.0405(15) Uani 1 1 d . . . . .
H65A H 0.473444 0.562901 0.517049 0.061 Uiso 1 1 calc R U . . .
H65B H 0.476658 0.625015 0.483693 0.061 Uiso 1 1 calc R U . . .
H65C H 0.524752 0.577503 0.474036 0.061 Uiso 1 1 calc R U . . .
C66 C 0.5685(3) 0.5714(3) 0.5827(3) 0.0391(15) Uani 1 1 d . . . . .
H66A H 0.545866 0.539178 0.598417 0.059 Uiso 1 1 calc R U . . .
H66B H 0.593107 0.556443 0.551201 0.059 Uiso 1 1 calc R U . . .
H66C H 0.590851 0.588196 0.615136 0.059 Uiso 1 1 calc R U . . .
C67 C 0.5686(2) 0.6677(3) 0.5329(3) 0.0349(13) Uani 1 1 d . . . . .
H67A H 0.589367 0.684707 0.566392 0.052 Uiso 1 1 calc R U . . .
H67B H 0.594604 0.650899 0.503772 0.052 Uiso 1 1 calc R U . . .
H67C H 0.546510 0.698412 0.513429 0.052 Uiso 1 1 calc R U . . .
C68 C 0.5301(2) 0.6195(2) 0.5562(2) 0.0287(12) Uani 1 1 d . . . . .
C69 C 0.3798(3) 0.5975(4) 0.5885(3) 0.0521(19) Uani 1 1 d . . . . .
H69A H 0.364486 0.637104 0.584193 0.078 Uiso 1 1 calc R U . . .
H69B H 0.394551 0.584264 0.549833 0.078 Uiso 1 1 calc R U . . .
H69C H 0.350508 0.570574 0.601653 0.078 Uiso 1 1 calc R U . . .
C70 C 0.4498(3) 0.5350(3) 0.6407(3) 0.0507(18) Uani 1 1 d . . . . .
H70A H 0.479816 0.534691 0.670386 0.076 Uiso 1 1 calc R U . . .
H70B H 0.420222 0.508386 0.653678 0.076 Uiso 1 1 calc R U . . .
H70C H 0.464266 0.522075 0.601859 0.076 Uiso 1 1 calc R U . . .
C71 C 0.4010(3) 0.6140(4) 0.6970(3) 0.0503(18) Uani 1 1 d . . . . .
H71A H 0.430494 0.614598 0.727279 0.075 Uiso 1 1 calc R U . . .
H71B H 0.383478 0.652725 0.694872 0.075 Uiso 1 1 calc R U . . .
H71C H 0.373203 0.584508 0.708020 0.075 Uiso 1 1 calc R U . . .
C72 C 0.4263(3) 0.5982(3) 0.6348(3) 0.0366(14) Uani 1 1 d . . . . .
C73 C 0.7014(5) 0.6294(5) 0.7383(6) 0.0343(18) Uiso 0.5 1 d . . P D 1
H73A H 0.661533 0.628210 0.746636 0.051 Uiso 0.5 1 calc R U P D 1
H73B H 0.711793 0.595475 0.713772 0.051 Uiso 0.5 1 calc R U P D 1
H73C H 0.722030 0.628344 0.776191 0.051 Uiso 0.5 1 calc R U P D 1
C74 C 0.6826(5) 0.6790(5) 0.6425(6) 0.0341(19) Uiso 0.5 1 d . . P D 1
H74A H 0.689400 0.713803 0.617753 0.051 Uiso 0.5 1 calc R U P D 1
H74B H 0.695801 0.643946 0.621255 0.051 Uiso 0.5 1 calc R U P D 1
H74C H 0.642757 0.675238 0.650249 0.051 Uiso 0.5 1 calc R U P D 1
C75 C 0.7775(5) 0.6863(5) 0.6926(6) 0.0303(19) Uiso 0.5 1 d . . P D 1
H75A H 0.787104 0.722369 0.670955 0.046 Uiso 0.5 1 calc R U P D 1
H75B H 0.797857 0.685024 0.730588 0.046 Uiso 0.5 1 calc R U P D 1
H75C H 0.787620 0.652155 0.668169 0.046 Uiso 0.5 1 calc R U P D 1
C76 C 0.7153(2) 0.6853(3) 0.7050(3) 0.0316(12) Uani 1 1 d . . . . .
C77 C 0.7834(6) 0.8059(6) 0.7885(7) 0.0281(18) Uiso 0.5 1 d . . P E 1
H77A H 0.802259 0.781960 0.758249 0.042 Uiso 0.5 1 calc R U P E 1
H77B H 0.776052 0.845071 0.772150 0.042 Uiso 0.5 1 calc R U P E 1
H77C H 0.806943 0.809333 0.824111 0.042 Uiso 0.5 1 calc R U P E 1
C78 C 0.7005(5) 0.8139(5) 0.8517(5) 0.0313(18) Uiso 0.5 1 d . . P E 1
H78A H 0.664990 0.796916 0.864190 0.047 Uiso 0.5 1 calc R U P E 1
H78B H 0.725119 0.817179 0.886495 0.047 Uiso 0.5 1 calc R U P E 1
H78C H 0.694228 0.852917 0.834535 0.047 Uiso 0.5 1 calc R U P E 1
C79 C 0.7445(5) 0.7168(5) 0.8422(6) 0.0339(18) Uiso 0.5 1 d . . P E 1
H79A H 0.762170 0.689210 0.814382 0.051 Uiso 0.5 1 calc R U P E 1
H79B H 0.770696 0.727063 0.874101 0.051 Uiso 0.5 1 calc R U P E 1
H79C H 0.711536 0.698397 0.859818 0.051 Uiso 0.5 1 calc R U P E 1
C80 C 0.7264(3) 0.7757(3) 0.8063(2) 0.0351(14) Uani 1 1 d . . . . .
C81 C 0.6287(5) 0.8095(6) 0.6495(6) 0.0374(19) Uiso 0.5 1 d . . P F 1
H81A H 0.596648 0.804245 0.675880 0.056 Uiso 0.5 1 calc R U P F 1
H81B H 0.624459 0.846016 0.626648 0.056 Uiso 0.5 1 calc R U P F 1
H81C H 0.631226 0.776280 0.621713 0.056 Uiso 0.5 1 calc R U P F 1
C82 C 0.7336(5) 0.8212(5) 0.6455(6) 0.0309(19) Uiso 0.5 1 d . . P F 1
H82A H 0.765855 0.822882 0.672260 0.046 Uiso 0.5 1 calc R U P F 1
H82B H 0.737792 0.788129 0.617792 0.046 Uiso 0.5 1 calc R U P F 1
H82C H 0.731025 0.857864 0.622727 0.046 Uiso 0.5 1 calc R U P F 1
C83 C 0.6723(5) 0.8736(5) 0.7243(5) 0.0343(18) Uiso 0.5 1 d . . P F 1
H83A H 0.705224 0.878344 0.749724 0.051 Uiso 0.5 1 calc R U P F 1
H83B H 0.669230 0.907266 0.697181 0.051 Uiso 0.5 1 calc R U P F 1
H83C H 0.639154 0.871394 0.749602 0.051 Uiso 0.5 1 calc R U P F 1
C84 C 0.6781(3) 0.8125(3) 0.6847(3) 0.0424(16) Uani 1 1 d . . . . .
C85 C 0.4966(6) 0.9810(6) 0.8417(7) 0.041(2) Uiso 0.5 1 d . . P G 1
H85A H 0.500616 0.991361 0.884123 0.062 Uiso 0.5 1 calc R U P G 1
H85B H 0.514508 1.011066 0.816935 0.062 Uiso 0.5 1 calc R U P G 1
H85C H 0.457071 0.978839 0.831511 0.062 Uiso 0.5 1 calc R U P G 1
C86 C 0.5864(6) 0.9291(6) 0.8482(6) 0.044(2) Uiso 0.5 1 d . . P G 1
H86A H 0.588868 0.941479 0.890139 0.065 Uiso 0.5 1 calc R U P G 1
H86B H 0.605603 0.891535 0.843037 0.065 Uiso 0.5 1 calc R U P G 1
H86C H 0.603704 0.958835 0.822513 0.065 Uiso 0.5 1 calc R U P G 1
C87 C 0.5192(9) 0.9028(9) 0.7655(9) 0.057(3) Uiso 0.5 1 d . . P G 1
H87A H 0.537242 0.864560 0.760480 0.085 Uiso 0.5 1 calc R U P G 1
H87B H 0.479978 0.899615 0.754368 0.085 Uiso 0.5 1 calc R U P G 1
H87C H 0.537415 0.931842 0.739792 0.085 Uiso 0.5 1 calc R U P G 1
C88 C 0.5237(6) 0.9219(6) 0.8302(6) 0.0356(19) Uiso 0.5 1 d . . P G 1
C89 C 0.4283(6) 0.9054(6) 0.9752(7) 0.043(2) Uiso 0.5 1 d . . P H 1
H89A H 0.423279 0.939438 0.948952 0.064 Uiso 0.5 1 calc R U P H 1
H89B H 0.398019 0.877379 0.968633 0.064 Uiso 0.5 1 calc R U P H 1
H89C H 0.428028 0.918248 1.017142 0.064 Uiso 0.5 1 calc R U P H 1
C90 C 0.4886(7) 0.8281(7) 0.9996(8) 0.047(2) Uiso 0.5 1 d . . P H 1
H90A H 0.523506 0.807084 0.992767 0.071 Uiso 0.5 1 calc R U P H 1
H90B H 0.487335 0.842305 1.040985 0.071 Uiso 0.5 1 calc R U P H 1
H90C H 0.457325 0.801436 0.992476 0.071 Uiso 0.5 1 calc R U P H 1
C91 C 0.5452(6) 0.9157(6) 0.9768(6) 0.038(2) Uiso 0.5 1 d . . P H 1
H91A H 0.546505 0.950540 0.951066 0.057 Uiso 0.5 1 calc R U P H 1
H91B H 0.544694 0.927883 1.018929 0.057 Uiso 0.5 1 calc R U P H 1
H91C H 0.578055 0.891368 0.969368 0.057 Uiso 0.5 1 calc R U P H 1
C92 C 0.4851(3) 0.8751(3) 0.9608(3) 0.0462(17) Uani 1 1 d . . . . .
C96 C 0.4293(2) 0.8366(3) 0.8444(3) 0.0371(14) Uani 1 1 d . . . . .
C97 C 0.7310(4) 0.5383(4) 1.0663(5) 0.083(3) Uani 1 1 d D . . . .
H97D H 0.699602 0.512896 1.060964 0.125 Uiso 0.5 1 d R U P I 2
H97E H 0.719032 0.574376 1.084574 0.125 Uiso 0.5 1 d R U P I 2
H97F H 0.747442 0.546616 1.028094 0.125 Uiso 0.5 1 d R U P I 2
H97A H 0.701952 0.511156 1.056375 0.125 Uiso 0.5 1 d R U P J 1
H97B H 0.716402 0.568516 1.091935 0.125 Uiso 0.5 1 d R U P J 1
H97C H 0.745212 0.555766 1.030315 0.125 Uiso 0.5 1 d R U P J 1
C98 C 0.7754(19) 0.5068(15) 1.100(4) 0.104(6) Uiso 0.5 1 d D . P K 1
H98A H 0.789556 0.473289 1.076724 0.125 Uiso 0.5 1 calc R U P K 1
H98B H 0.760283 0.491477 1.138665 0.125 Uiso 0.5 1 calc R U P K 1
C99 C 0.8229(4) 0.5509(5) 1.1132(6) 0.100(4) Uani 1 1 d D . . . .
H99C H 0.812091 0.585757 1.134401 0.121 Uiso 0.5 1 d R U P K 2
H99D H 0.837892 0.562047 1.074982 0.121 Uiso 0.5 1 d R U P K 2
H99A H 0.813801 0.571597 1.149361 0.121 Uiso 0.5 1 d R U P K 1
H99B H 0.827171 0.579037 1.081452 0.121 Uiso 0.5 1 d R U P K 1
C100 C 0.8721(7) 0.5140(7) 1.1319(10) 0.086(5) Uiso 0.5 1 d D . P K 1
H10G H 0.890030 0.496618 1.096153 0.103 Uiso 0.5 1 calc R U P K 1
H10H H 0.859792 0.481753 1.158445 0.103 Uiso 0.5 1 calc R U P K 1
C101 C 0.9135(4) 0.5536(5) 1.1652(4) 0.085(3) Uani 1 1 d D . . . .
H10N H 0.940276 0.531700 1.187831 0.127 Uiso 0.5 1 d R U P K 2
H10O H 0.930077 0.566950 1.128501 0.127 Uiso 0.5 1 d R U P K 2
H10P H 0.901266 0.586770 1.188151 0.127 Uiso 0.5 1 d R U P K 2
H10K H 0.948007 0.533660 1.172021 0.127 Uiso 0.5 1 d R U P K 1
H10L H 0.920517 0.590790 1.146431 0.127 Uiso 0.5 1 d R U P K 1
H10M H 0.894926 0.559730 1.202701 0.127 Uiso 0.5 1 d R U P K 1
C102 C 0.9765(9) 0.5886(10) 0.4990(9) 0.077(6) Uiso 0.5 1 d D . P L 1
H11I H 0.954182 0.600305 0.464257 0.115 Uiso 0.5 1 calc R U P L 1
H11J H 0.998147 0.622284 0.513096 0.115 Uiso 0.5 1 calc R U P L 1
H11K H 1.001686 0.556776 0.487428 0.115 Uiso 0.5 1 calc R U P L 1
C103 C 0.9381(10) 0.5674(15) 0.5492(10) 0.076(3) Uiso 0.5 1 d D . P L 1
H11L H 0.912143 0.599751 0.558651 0.091 Uiso 0.5 1 calc R U P L 1
H11T H 0.915663 0.534582 0.533114 0.091 Uiso 0.5 1 calc R U P L 1
C104 C 0.9629(9) 0.5475(11) 0.6060(9) 0.068(3) Uiso 0.5 1 d . . P L 1
H11M H 0.980853 0.581556 0.625579 0.082 Uiso 0.5 1 calc R U P L 1
H11N H 0.992224 0.518486 0.596815 0.082 Uiso 0.5 1 calc R U P L 1
C105 C 0.9208(9) 0.5190(11) 0.6517(12) 0.069(3) Uiso 0.5 1 d . . P L 1
H11O H 0.909049 0.480469 0.635630 0.083 Uiso 0.5 1 calc R U P L 1
H11P H 0.940699 0.511644 0.689806 0.083 Uiso 0.5 1 calc R U P L 1
C106 C 0.8739(11) 0.5517(12) 0.6641(14) 0.086(4) Uiso 0.5 1 d . . P L 1
H11Q H 0.850561 0.530358 0.692814 0.129 Uiso 0.5 1 calc R U P L 1
H11R H 0.884725 0.589561 0.681382 0.129 Uiso 0.5 1 calc R U P L 1
H11S H 0.852990 0.558302 0.627060 0.129 Uiso 0.5 1 calc R U P L 1
C1A C 0.6216(5) 0.6773(6) 0.1458(6) 0.0378(19) Uiso 0.5 1 d . . P A 2
H1AA H 0.652209 0.688498 0.172402 0.057 Uiso 0.5 1 calc R U P A 2
H1AB H 0.629757 0.639140 0.127482 0.057 Uiso 0.5 1 calc R U P A 2
H1AC H 0.617294 0.706956 0.114380 0.057 Uiso 0.5 1 calc R U P A 2
C2A C 0.5787(5) 0.6126(5) 0.2182(6) 0.0373(19) Uiso 0.5 1 d . . P A 2
H2AA H 0.545911 0.605779 0.243256 0.056 Uiso 0.5 1 calc R U P A 2
H2AB H 0.583347 0.579687 0.190345 0.056 Uiso 0.5 1 calc R U P A 2
H2AC H 0.611611 0.615921 0.243676 0.056 Uiso 0.5 1 calc R U P A 2
C3A C 0.5180(6) 0.6567(6) 0.1501(6) 0.040(2) Uiso 0.5 1 d . . P A 2
H3AA H 0.487790 0.655980 0.179560 0.061 Uiso 0.5 1 calc R U P A 2
H3AB H 0.509441 0.685586 0.118866 0.061 Uiso 0.5 1 calc R U P A 2
H3AC H 0.521904 0.617770 0.131968 0.061 Uiso 0.5 1 calc R U P A 2
C5A C 0.4664(5) 0.6833(5) 0.2888(6) 0.0277(18) Uiso 0.5 1 d . . P B 2
H5AA H 0.449937 0.709222 0.258633 0.042 Uiso 0.5 1 calc R U P B 2
H5AB H 0.469063 0.643358 0.272700 0.042 Uiso 0.5 1 calc R U P B 2
H5AC H 0.443158 0.683100 0.324811 0.042 Uiso 0.5 1 calc R U P B 2
C6A C 0.5096(5) 0.7675(5) 0.3427(5) 0.0311(17) Uiso 0.5 1 d . . P B 2
H6AA H 0.491391 0.795291 0.315527 0.047 Uiso 0.5 1 calc R U P B 2
H6AB H 0.484535 0.758049 0.375895 0.047 Uiso 0.5 1 calc R U P B 2
H6AC H 0.543683 0.785021 0.358463 0.047 Uiso 0.5 1 calc R U P B 2
C7A C 0.5504(5) 0.6703(5) 0.3478(5) 0.0322(18) Uiso 0.5 1 d . . P B 2
H7AA H 0.587421 0.685750 0.357032 0.048 Uiso 0.5 1 calc R U P B 2
H7AB H 0.527883 0.669971 0.384388 0.048 Uiso 0.5 1 calc R U P B 2
H7AC H 0.553788 0.630229 0.332277 0.048 Uiso 0.5 1 calc R U P B 2
C9A C 0.5510(5) 0.8561(5) 0.2369(6) 0.0364(18) Uiso 0.5 1 d . . P C 2
H9AA H 0.590029 0.852048 0.248553 0.055 Uiso 0.5 1 calc R U P C 2
H9AB H 0.547069 0.889364 0.209311 0.055 Uiso 0.5 1 calc R U P C 2
H9AC H 0.528373 0.863059 0.272677 0.055 Uiso 0.5 1 calc R U P C 2
C10A C 0.5688(5) 0.8132(5) 0.1437(6) 0.0310(18) Uiso 0.5 1 d . . P C 2
H10D H 0.608226 0.816364 0.154112 0.047 Uiso 0.5 1 calc R U P C 2
H10E H 0.563652 0.780850 0.115231 0.047 Uiso 0.5 1 calc R U P C 2
H10F H 0.556333 0.849978 0.125396 0.047 Uiso 0.5 1 calc R U P C 2
C11A C 0.4753(5) 0.7963(5) 0.1849(6) 0.0299(18) Uiso 0.5 1 d . . P C 2
H11D H 0.469210 0.757865 0.166226 0.045 Uiso 0.5 1 calc R U P C 2
H11E H 0.449863 0.801029 0.218822 0.045 Uiso 0.5 1 calc R U P C 2
H11F H 0.468559 0.827334 0.155456 0.045 Uiso 0.5 1 calc R U P C 2
C73A C 0.7350(5) 0.6443(5) 0.7630(5) 0.0343(18) Uiso 0.5 1 d . . P D 2
H73D H 0.757614 0.667911 0.790328 0.051 Uiso 0.5 1 calc R U P D 2
H73E H 0.702072 0.629871 0.784256 0.051 Uiso 0.5 1 calc R U P D 2
H73F H 0.756758 0.610812 0.748535 0.051 Uiso 0.5 1 calc R U P D 2
C74A C 0.6823(5) 0.6469(5) 0.6675(6) 0.0341(19) Uiso 0.5 1 d . . P D 2
H74D H 0.646845 0.638658 0.687257 0.051 Uiso 0.5 1 calc R U P D 2
H74E H 0.675393 0.666026 0.628839 0.051 Uiso 0.5 1 calc R U P D 2
H74F H 0.702352 0.610019 0.660904 0.051 Uiso 0.5 1 calc R U P D 2
C75A C 0.7720(5) 0.7002(5) 0.6764(6) 0.0303(19) Uiso 0.5 1 d . . P D 2
H75D H 0.792883 0.726162 0.703211 0.046 Uiso 0.5 1 calc R U P D 2
H75E H 0.793068 0.663903 0.669955 0.046 Uiso 0.5 1 calc R U P D 2
H75F H 0.766110 0.719910 0.637890 0.046 Uiso 0.5 1 calc R U P D 2
C77A C 0.7841(6) 0.7923(6) 0.7913(7) 0.0281(18) Uiso 0.5 1 d . . P E 2
H77D H 0.784842 0.811339 0.751931 0.042 Uiso 0.5 1 calc R U P E 2
H77E H 0.798306 0.819505 0.821666 0.042 Uiso 0.5 1 calc R U P E 2
H77F H 0.807404 0.757022 0.790356 0.042 Uiso 0.5 1 calc R U P E 2
C78A C 0.6921(5) 0.8432(5) 0.8191(5) 0.0313(18) Uiso 0.5 1 d . . P E 2
H78D H 0.697783 0.869182 0.784626 0.047 Uiso 0.5 1 calc R U P E 2
H78E H 0.652350 0.836082 0.824551 0.047 Uiso 0.5 1 calc R U P E 2
H78F H 0.707255 0.861753 0.855208 0.047 Uiso 0.5 1 calc R U P E 2
C79A C 0.7124(5) 0.7473(5) 0.8604(5) 0.0339(18) Uiso 0.5 1 d . . P E 2
H79D H 0.672281 0.740275 0.861503 0.051 Uiso 0.5 1 calc R U P E 2
H79E H 0.732084 0.709785 0.863022 0.051 Uiso 0.5 1 calc R U P E 2
H79F H 0.722987 0.772267 0.894332 0.051 Uiso 0.5 1 calc R U P E 2
C81A C 0.6521(5) 0.7745(5) 0.6224(6) 0.0374(19) Uiso 0.5 1 d . . P F 2
H81D H 0.618830 0.752647 0.634113 0.056 Uiso 0.5 1 calc R U P F 2
H81E H 0.642710 0.802561 0.590719 0.056 Uiso 0.5 1 calc R U P F 2
H81F H 0.680320 0.747082 0.607661 0.056 Uiso 0.5 1 calc R U P F 2
C82A C 0.7249(5) 0.8403(5) 0.6583(6) 0.0309(19) Uiso 0.5 1 d . . P F 2
H82D H 0.755972 0.812563 0.656901 0.046 Uiso 0.5 1 calc R U P F 2
H82E H 0.715574 0.852797 0.617489 0.046 Uiso 0.5 1 calc R U P F 2
H82F H 0.735358 0.874573 0.682244 0.046 Uiso 0.5 1 calc R U P F 2
C83A C 0.6234(5) 0.8461(5) 0.6924(6) 0.0343(18) Uiso 0.5 1 d . . P F 2
H83D H 0.595829 0.820421 0.711238 0.051 Uiso 0.5 1 calc R U P F 2
H83E H 0.629596 0.880577 0.717844 0.051 Uiso 0.5 1 calc R U P F 2
H83F H 0.609812 0.858801 0.653089 0.051 Uiso 0.5 1 calc R U P F 2
C85A C 0.4961(6) 0.9845(6) 0.8658(7) 0.041(2) Uiso 0.5 1 d . . P G 2
H85D H 0.497962 0.991405 0.909135 0.062 Uiso 0.5 1 calc R U P G 2
H85E H 0.512669 1.017815 0.844599 0.062 Uiso 0.5 1 calc R U P G 2
H85F H 0.457216 0.980206 0.853673 0.062 Uiso 0.5 1 calc R U P G 2
C86A C 0.5890(6) 0.9334(6) 0.8905(6) 0.044(2) Uiso 0.5 1 d . . P G 2
H86D H 0.612337 0.898897 0.883238 0.065 Uiso 0.5 1 calc R U P G 2
H86E H 0.608913 0.968882 0.877962 0.065 Uiso 0.5 1 calc R U P G 2
H86F H 0.580227 0.936036 0.933278 0.065 Uiso 0.5 1 calc R U P G 2
C87A C 0.5249(9) 0.9161(9) 0.7763(9) 0.057(3) Uiso 0.5 1 d . . P G 2
H87D H 0.545198 0.880219 0.765894 0.085 Uiso 0.5 1 calc R U P G 2
H87E H 0.485993 0.911988 0.764331 0.085 Uiso 0.5 1 calc R U P G 2
H87F H 0.541446 0.949598 0.755257 0.085 Uiso 0.5 1 calc R U P G 2
C88A C 0.5286(6) 0.9272(6) 0.8500(6) 0.0356(19) Uiso 0.5 1 d . . P G 2
C89A C 0.4402(6) 0.9234(6) 0.9711(7) 0.043(2) Uiso 0.5 1 d . . P H 2
H89D H 0.405318 0.911245 0.952394 0.064 Uiso 0.5 1 calc R U P H 2
H89E H 0.434487 0.928885 1.014257 0.064 Uiso 0.5 1 calc R U P H 2
H89F H 0.452751 0.960408 0.953269 0.064 Uiso 0.5 1 calc R U P H 2
C90A C 0.4755(7) 0.8117(7) 0.9963(8) 0.047(2) Uiso 0.5 1 d . . P H 2
H90D H 0.445228 0.790001 0.977089 0.071 Uiso 0.5 1 calc R U P H 2
H90E H 0.509648 0.788345 0.994373 0.071 Uiso 0.5 1 calc R U P H 2
H90F H 0.466052 0.819327 1.038261 0.071 Uiso 0.5 1 calc R U P H 2
C91A C 0.5302(6) 0.9037(6) 0.9920(6) 0.038(2) Uiso 0.5 1 d . . P H 2
H91D H 0.563358 0.878867 0.990183 0.057 Uiso 0.5 1 calc R U P H 2
H91E H 0.538009 0.941572 0.972918 0.057 Uiso 0.5 1 calc R U P H 2
H91F H 0.519746 0.910049 1.033906 0.057 Uiso 0.5 1 calc R U P H 2
C98A C 0.7729(19) 0.5085(16) 1.105(4) 0.104(6) Uiso 0.5 1 d D . P K 2
H98C H 0.785327 0.471420 1.086454 0.125 Uiso 0.5 1 calc R U P K 2
H98D H 0.756443 0.499154 1.144833 0.125 Uiso 0.5 1 calc R U P K 2
C10B C 0.8634(7) 0.5162(9) 1.1549(11) 0.086(5) Uiso 0.5 1 d D . P K 2
H10I H 0.845041 0.507250 1.193547 0.103 Uiso 0.5 1 calc R U P K 2
H10J H 0.874205 0.478686 1.135749 0.103 Uiso 0.5 1 calc R U P K 2
C10C C 0.9917(7) 0.5765(8) 0.5230(8) 0.059(4) Uiso 0.5 1 d D . P M 2
H10Q H 0.979446 0.589845 0.483366 0.089 Uiso 0.5 1 calc R U P M 2
H10R H 1.012672 0.607912 0.542659 0.089 Uiso 0.5 1 calc R U P M 2
H10S H 1.015306 0.541791 0.518548 0.089 Uiso 0.5 1 calc R U P M 2
C10F C 0.9085(8) 0.5204(10) 0.6617(12) 0.069(3) Uiso 0.5 1 d D . P M 2
H10T H 0.893662 0.483041 0.645549 0.083 Uiso 0.5 1 calc R U P M 2
H10U H 0.921201 0.513035 0.703175 0.083 Uiso 0.5 1 calc R U P M 2
C10E C 0.9589(8) 0.5401(11) 0.6228(8) 0.068(3) Uiso 0.5 1 d D . P M 2
H10Y H 0.978717 0.572326 0.643569 0.082 Uiso 0.5 1 calc R U P M 2
H10Z H 0.985004 0.506812 0.618428 0.082 Uiso 0.5 1 calc R U P M 2
C10G C 0.8619(11) 0.5662(11) 0.6628(14) 0.086(4) Uiso 0.5 1 d D . P M 2
H10V H 0.831285 0.551877 0.687631 0.129 Uiso 0.5 1 calc R U P M 2
H10W H 0.876138 0.603070 0.679488 0.129 Uiso 0.5 1 calc R U P M 2
H10X H 0.848596 0.573073 0.621857 0.129 Uiso 0.5 1 calc R U P M 2
C10D C 0.9409(9) 0.5609(15) 0.5611(9) 0.076(3) Uiso 0.5 1 d D . P M 2
H11G H 0.916720 0.595805 0.565195 0.091 Uiso 0.5 1 calc R U P M 2
H11H H 0.919359 0.529572 0.541043 0.091 Uiso 0.5 1 calc R U P M 2
C93 C 0.3965(5) 0.8938(5) 0.8236(6) 0.0276(17) Uiso 0.5 1 d . . P N 1
H93A H 0.393835 0.921373 0.857211 0.041 Uiso 0.5 1 calc R U P N 1
H93B H 0.416310 0.912500 0.790334 0.041 Uiso 0.5 1 calc R U P N 1
H93C H 0.359103 0.882784 0.810466 0.041 Uiso 0.5 1 calc R U P N 1
C94 C 0.3981(9) 0.7942(9) 0.8956(8) 0.043(2) Uiso 0.5 1 d . . P N 1
H94A H 0.392839 0.816596 0.932615 0.065 Uiso 0.5 1 calc R U P N 1
H94B H 0.361967 0.781370 0.880278 0.065 Uiso 0.5 1 calc R U P N 1
H94C H 0.421293 0.759757 0.903741 0.065 Uiso 0.5 1 calc R U P N 1
C95 C 0.4331(7) 0.7954(7) 0.7936(7) 0.037(2) Uiso 0.5 1 d . . P N 1
H95A H 0.453223 0.760088 0.806115 0.056 Uiso 0.5 1 calc R U P N 1
H95B H 0.395653 0.784464 0.780469 0.056 Uiso 0.5 1 calc R U P N 1
H95C H 0.452860 0.814181 0.760337 0.056 Uiso 0.5 1 calc R U P N 1
C93A C 0.3856(5) 0.8836(5) 0.8363(6) 0.0276(17) Uiso 0.5 1 d . . P N 2
H93D H 0.400674 0.915607 0.811893 0.041 Uiso 0.5 1 calc R U P N 2
H93E H 0.353116 0.866750 0.816153 0.041 Uiso 0.5 1 calc R U P N 2
H93F H 0.374549 0.898888 0.875583 0.041 Uiso 0.5 1 calc R U P N 2
C94A C 0.3978(9) 0.7943(9) 0.8814(8) 0.043(2) Uiso 0.5 1 d . . P N 2
H94D H 0.421411 0.760407 0.890599 0.065 Uiso 0.5 1 calc R U P N 2
H94E H 0.386364 0.813291 0.918833 0.065 Uiso 0.5 1 calc R U P N 2
H94F H 0.364930 0.781153 0.859403 0.065 Uiso 0.5 1 calc R U P N 2
C95A C 0.4417(7) 0.8054(7) 0.7834(7) 0.037(2) Uiso 0.5 1 d . . P N 2
H95D H 0.462564 0.832057 0.757293 0.056 Uiso 0.5 1 calc R U P N 2
H95E H 0.463590 0.769878 0.790685 0.056 Uiso 0.5 1 calc R U P N 2
H95F H 0.406645 0.794731 0.763915 0.056 Uiso 0.5 1 calc R U P N 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 1.814(5) . ?
Co1 N1 1.964(4) . ?
Co1 N4 1.976(4) . ?
Co1 Co2 2.5202(9) . ?
Co2 N3 1.811(4) . ?
Co2 N1 1.966(4) . ?
Co2 N4 1.970(4) . ?
Co3 N6 1.810(5) . ?
Co3 N5 1.958(4) . ?
Co3 N7 1.986(4) . ?
Co3 Co4 2.5160(9) . ?
Co4 N8 1.825(4) . ?
Co4 N7 1.965(4) . ?
Co4 N5 1.977(4) . ?
P1 N1 1.570(4) . ?
P1 C8 1.904(5) . ?
P1 C4 1.906(6) . ?
P1 C12 1.906(6) . ?
P2 N2 1.549(5) . ?
P2 C16 1.902(8) . ?
P2 C24 1.905(6) . ?
P2 C20 1.913(6) . ?
P3 N3 1.550(5) . ?
P3 C36 1.906(5) . ?
P3 C32 1.912(6) . ?
P3 C28 1.920(6) . ?
P4 N4 1.562(4) . ?
P4 C48 1.889(5) . ?
P4 C44 1.896(5) . ?
P4 C40 1.907(5) . ?
P5 N5 1.566(4) . ?
P5 C60 1.900(5) . ?
P5 C52 1.905(6) . ?
P5 C56 1.907(5) . ?
P6 N6 1.544(5) . ?
P6 C72 1.906(6) . ?
P6 C64 1.907(6) . ?
P6 C68 1.914(5) . ?
P7 N7 1.569(4) . ?
P7 C84 1.892(6) . ?
P7 C80 1.900(6) . ?
P7 C76 1.905(6) . ?
P8 N8 1.554(4) . ?
P8 C92 1.882(6) . ?
P8 C88A 1.890(15) . ?
P8 C96 1.910(6) . ?
P8 C88 1.957(14) . ?
C1 C4 1.616(14) . ?
C2 C4 1.514(13) . ?
C3 C4 1.553(14) . ?
C4 C1A 1.456(13) . ?
C4 C3A 1.483(14) . ?
C4 C2A 1.629(13) . ?
C5 C8 1.522(14) . ?
C6 C8 1.504(13) . ?
C7 C8 1.629(13) . ?
C8 C7A 1.390(13) . ?
C8 C5A 1.549(14) . ?
C8 C6A 1.679(12) . ?
C9 C12 1.612(14) . ?
C10 C12 1.437(13) . ?
C11 C12 1.612(14) . ?
C12 C11A 1.439(14) . ?
C12 C9A 1.526(13) . ?
C12 C10A 1.680(14) . ?
C13 C16 1.556(10) . ?
C14 C16 1.538(9) . ?
C15 C16 1.519(10) . ?
C17 C20 1.543(10) . ?
C18 C20 1.517(9) . ?
C19 C20 1.541(7) . ?
C21 C24 1.531(9) . ?
C22 C24 1.542(9) . ?
C23 C24 1.539(9) . ?
C25 C28 1.519(8) . ?
C26 C28 1.540(8) . ?
C27 C28 1.540(9) . ?
C29 C32 1.541(9) . ?
C30 C32 1.542(8) . ?
C31 C32 1.539(8) . ?
C33 C36 1.532(7) . ?
C34 C36 1.543(8) . ?
C35 C36 1.540(7) . ?
C37 C40 1.534(9) . ?
C38 C40 1.545(9) . ?
C39 C40 1.534(8) . ?
C41 C44 1.553(9) . ?
C42 C44 1.528(9) . ?
C43 C44 1.537(7) . ?
C45 C48 1.540(8) . ?
C46 C48 1.533(8) . ?
C47 C48 1.534(8) . ?
C49 C52 1.535(9) . ?
C50 C52 1.531(9) . ?
C51 C52 1.551(10) . ?
C53 C56 1.532(8) . ?
C54 C56 1.542(9) . ?
C55 C56 1.539(8) . ?
C57 C60 1.551(8) . ?
C58 C60 1.534(8) . ?
C59 C60 1.531(7) . ?
C61 C64 1.528(8) . ?
C62 C64 1.542(8) . ?
C63 C64 1.534(8) . ?
C65 C68 1.528(8) . ?
C66 C68 1.551(8) . ?
C67 C68 1.528(8) . ?
C69 C72 1.526(8) . ?
C70 C72 1.552(10) . ?
C71 C72 1.558(9) . ?
C73 C76 1.511(13) . ?
C74 C76 1.609(13) . ?
C75 C76 1.526(13) . ?
C76 C74A 1.449(13) . ?
C76 C75A 1.547(13) . ?
C76 C73A 1.665(13) . ?
C77 C80 1.586(16) . ?
C78 C80 1.474(13) . ?
C79 C80 1.622(13) . ?
C80 C79A 1.410(13) . ?
C80 C77A 1.479(16) . ?
C80 C78A 1.770(13) . ?
C81 C84 1.428(14) . ?
C82 C84 1.609(13) . ?
C83 C84 1.655(13) . ?
C84 C82A 1.419(13) . ?
C84 C83A 1.535(13) . ?
C84 C81A 1.752(14) . ?
C85 C88 1.52(2) . ?
C86 C88 1.572(19) . ?
C87 C88 1.51(2) . ?
C89 C92 1.568(16) . ?
C90 C92 1.378(18) . ?
C91 C92 1.756(16) . ?
C92 C91A 1.445(15) . ?
C92 C89A 1.561(16) . ?
C92 C90A 1.662(18) . ?
C96 C95 1.475(17) . ?
C96 C94A 1.48(2) . ?
C96 C93A 1.512(13) . ?
C96 C95A 1.564(17) . ?
C96 C93 1.593(13) . ?
C96 C94 1.67(2) . ?
C97 C98A 1.497(13) . ?
C97 C98 1.498(13) . ?
C98 C99 1.549(13) . ?
C99 C100 1.513(12) . ?
C99 C98A 1.554(13) . ?
C99 C10B 1.56(3) . ?
C100 C101 1.534(12) . ?
C101 C10B 1.495(12) . ?
C102 C103 1.532(12) . ?
C103 C104 1.47(3) . ?
C104 C105 1.58(3) . ?
C105 C106 1.38(3) . ?
C85A C88A 1.56(2) . ?
C86A C88A 1.720(19) . ?
C87A C88A 1.67(2) . ?
C10C C10D 1.531(12) . ?
C10F C10G 1.533(13) . ?
C10F C10E 1.559(13) . ?
C10E C10D 1.520(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 135.3(3) . . ?
N2 Co1 N4 134.3(3) . . ?
N1 Co1 N4 89.53(17) . . ?
N2 Co1 Co2 147.42(17) . . ?
N1 Co1 Co2 50.16(11) . . ?
N4 Co1 Co2 50.21(12) . . ?
N3 Co2 N1 136.1(2) . . ?
N3 Co2 N4 133.7(2) . . ?
N1 Co2 N4 89.63(17) . . ?
N3 Co2 Co1 148.64(16) . . ?
N1 Co2 Co1 50.08(12) . . ?
N4 Co2 Co1 50.40(11) . . ?
N6 Co3 N5 133.0(2) . . ?
N6 Co3 N7 136.3(2) . . ?
N5 Co3 N7 90.13(17) . . ?
N6 Co3 Co4 148.73(15) . . ?
N5 Co3 Co4 50.59(11) . . ?
N7 Co3 Co4 50.08(12) . . ?
N8 Co4 N7 137.4(2) . . ?
N8 Co4 N5 131.41(19) . . ?
N7 Co4 N5 90.20(17) . . ?
N8 Co4 Co3 146.92(14) . . ?
N7 Co4 Co3 50.83(13) . . ?
N5 Co4 Co3 49.93(12) . . ?
N1 P1 C8 111.1(2) . . ?
N1 P1 C4 110.2(2) . . ?
C8 P1 C4 107.9(3) . . ?
N1 P1 C12 111.0(2) . . ?
C8 P1 C12 108.2(3) . . ?
C4 P1 C12 108.3(3) . . ?
N2 P2 C16 112.0(4) . . ?
N2 P2 C24 109.4(3) . . ?
C16 P2 C24 107.2(3) . . ?
N2 P2 C20 111.8(3) . . ?
C16 P2 C20 107.5(3) . . ?
C24 P2 C20 108.8(3) . . ?
N3 P3 C36 110.0(2) . . ?
N3 P3 C32 110.6(3) . . ?
C36 P3 C32 108.1(2) . . ?
N3 P3 C28 112.3(3) . . ?
C36 P3 C28 107.9(2) . . ?
C32 P3 C28 107.8(3) . . ?
N4 P4 C48 109.5(2) . . ?
N4 P4 C44 111.6(2) . . ?
C48 P4 C44 108.1(2) . . ?
N4 P4 C40 112.0(2) . . ?
C48 P4 C40 107.9(3) . . ?
C44 P4 C40 107.6(3) . . ?
N5 P5 C60 110.9(2) . . ?
N5 P5 C52 110.0(2) . . ?
C60 P5 C52 108.7(3) . . ?
N5 P5 C56 111.7(2) . . ?
C60 P5 C56 107.5(2) . . ?
C52 P5 C56 107.9(3) . . ?
N6 P6 C72 111.6(3) . . ?
N6 P6 C64 111.9(3) . . ?
C72 P6 C64 107.2(3) . . ?
N6 P6 C68 109.7(3) . . ?
C72 P6 C68 108.2(3) . . ?
C64 P6 C68 108.1(3) . . ?
N7 P7 C84 111.0(3) . . ?
N7 P7 C80 111.2(2) . . ?
C84 P7 C80 108.2(3) . . ?
N7 P7 C76 111.1(2) . . ?
C84 P7 C76 107.7(3) . . ?
C80 P7 C76 107.5(3) . . ?
N8 P8 C92 109.5(3) . . ?
N8 P8 C88A 112.0(5) . . ?
C92 P8 C88A 102.2(5) . . ?
N8 P8 C96 112.6(2) . . ?
C92 P8 C96 107.3(3) . . ?
C88A P8 C96 112.7(5) . . ?
N8 P8 C88 110.1(5) . . ?
C92 P8 C88 115.1(5) . . ?
C96 P8 C88 102.1(5) . . ?
P1 N1 Co1 139.5(2) . . ?
P1 N1 Co2 140.3(3) . . ?
Co1 N1 Co2 79.77(15) . . ?
P2 N2 Co1 155.1(3) . . ?
P3 N3 Co2 166.3(3) . . ?
P4 N4 Co2 140.5(2) . . ?
P4 N4 Co1 138.2(3) . . ?
Co2 N4 Co1 79.39(14) . . ?
P5 N5 Co3 142.1(2) . . ?
P5 N5 Co4 137.2(3) . . ?
Co3 N5 Co4 79.48(15) . . ?
P6 N6 Co3 171.1(3) . . ?
P7 N7 Co4 141.9(3) . . ?
P7 N7 Co3 137.9(3) . . ?
Co4 N7 Co3 79.09(15) . . ?
P8 N8 Co4 147.8(3) . . ?
C1A C4 C3A 119.9(8) . . ?
C2 C4 C3 108.5(8) . . ?
C2 C4 C1 103.7(7) . . ?
C3 C4 C1 109.1(8) . . ?
C1A C4 C2A 103.1(8) . . ?
C3A C4 C2A 97.2(8) . . ?
C1A C4 P1 110.0(6) . . ?
C3A C4 P1 118.3(6) . . ?
C2 C4 P1 109.1(6) . . ?
C3 C4 P1 119.3(6) . . ?
C1 C4 P1 105.9(5) . . ?
C2A C4 P1 104.8(5) . . ?
C6 C8 C5 110.6(8) . . ?
C7A C8 C5A 111.7(8) . . ?
C6 C8 C7 102.5(7) . . ?
C5 C8 C7 109.2(7) . . ?
C7A C8 C6A 103.9(7) . . ?
C5A C8 C6A 100.8(7) . . ?
C7A C8 P1 118.8(6) . . ?
C6 C8 P1 110.6(5) . . ?
C5 C8 P1 118.4(6) . . ?
C5A C8 P1 115.4(6) . . ?
C7 C8 P1 104.1(5) . . ?
C6A C8 P1 103.2(5) . . ?
C11A C12 C9A 119.0(8) . . ?
C10 C12 C9 106.7(8) . . ?
C10 C12 C11 111.2(8) . . ?
C9 C12 C11 105.6(7) . . ?
C11A C12 C10A 104.1(8) . . ?
C9A C12 C10A 93.5(7) . . ?
C10 C12 P1 116.3(6) . . ?
C11A C12 P1 121.3(6) . . ?
C9A C12 P1 110.3(6) . . ?
C9 C12 P1 106.0(5) . . ?
C11 C12 P1 110.1(6) . . ?
C10A C12 P1 102.7(5) . . ?
C15 C16 C14 108.3(7) . . ?
C15 C16 C13 105.7(6) . . ?
C14 C16 C13 106.9(6) . . ?
C15 C16 P2 108.7(6) . . ?
C14 C16 P2 117.9(5) . . ?
C13 C16 P2 108.7(5) . . ?
C18 C20 C19 109.5(5) . . ?
C18 C20 C17 105.6(5) . . ?
C19 C20 C17 107.0(5) . . ?
C18 C20 P2 109.1(4) . . ?
C19 C20 P2 115.7(4) . . ?
C17 C20 P2 109.3(4) . . ?
C21 C24 C23 109.8(6) . . ?
C21 C24 C22 108.1(5) . . ?
C23 C24 C22 105.3(6) . . ?
C21 C24 P2 116.2(4) . . ?
C23 C24 P2 107.6(4) . . ?
C22 C24 P2 109.3(5) . . ?
C25 C28 C27 108.3(5) . . ?
C25 C28 C26 105.8(5) . . ?
C27 C28 C26 110.2(5) . . ?
C25 C28 P3 109.1(4) . . ?
C27 C28 P3 115.8(4) . . ?
C26 C28 P3 107.3(4) . . ?
C31 C32 C29 109.3(5) . . ?
C31 C32 C30 108.3(5) . . ?
C29 C32 C30 105.8(5) . . ?
C31 C32 P3 116.7(4) . . ?
C29 C32 P3 108.5(4) . . ?
C30 C32 P3 107.6(4) . . ?
C33 C36 C35 108.4(5) . . ?
C33 C36 C34 108.7(4) . . ?
C35 C36 C34 106.0(4) . . ?
C33 C36 P3 116.9(4) . . ?
C35 C36 P3 109.3(4) . . ?
C34 C36 P3 107.1(4) . . ?
C37 C40 C39 108.4(5) . . ?
C37 C40 C38 106.2(6) . . ?
C39 C40 C38 107.1(5) . . ?
C37 C40 P4 108.1(5) . . ?
C39 C40 P4 116.7(4) . . ?
C38 C40 P4 110.0(4) . . ?
C42 C44 C43 108.2(5) . . ?
C42 C44 C41 105.6(6) . . ?
C43 C44 C41 108.5(5) . . ?
C42 C44 P4 108.8(4) . . ?
C43 C44 P4 115.7(4) . . ?
C41 C44 P4 109.6(4) . . ?
C46 C48 C47 106.4(5) . . ?
C46 C48 C45 108.6(5) . . ?
C47 C48 C45 107.4(5) . . ?
C46 C48 P4 108.0(4) . . ?
C47 C48 P4 108.7(4) . . ?
C45 C48 P4 117.2(4) . . ?
C50 C52 C49 108.3(6) . . ?
C50 C52 C51 106.5(5) . . ?
C49 C52 C51 109.7(6) . . ?
C50 C52 P5 108.2(4) . . ?
C49 C52 P5 116.7(4) . . ?
C51 C52 P5 107.0(5) . . ?
C53 C56 C55 108.7(5) . . ?
C53 C56 C54 108.4(5) . . ?
C55 C56 C54 104.6(6) . . ?
C53 C56 P5 116.1(4) . . ?
C55 C56 P5 109.7(4) . . ?
C54 C56 P5 108.7(4) . . ?
C59 C60 C58 108.5(5) . . ?
C59 C60 C57 107.8(4) . . ?
C58 C60 C57 105.2(5) . . ?
C59 C60 P5 115.8(4) . . ?
C58 C60 P5 110.5(4) . . ?
C57 C60 P5 108.5(4) . . ?
C61 C64 C63 108.6(5) . . ?
C61 C64 C62 105.8(5) . . ?
C63 C64 C62 109.3(5) . . ?
C61 C64 P6 108.9(4) . . ?
C63 C64 P6 116.4(4) . . ?
C62 C64 P6 107.3(4) . . ?
C67 C68 C65 108.2(5) . . ?
C67 C68 C66 106.0(5) . . ?
C65 C68 C66 109.0(5) . . ?
C67 C68 P6 108.8(4) . . ?
C65 C68 P6 116.6(4) . . ?
C66 C68 P6 107.7(4) . . ?
C69 C72 C70 108.4(6) . . ?
C69 C72 C71 108.6(6) . . ?
C70 C72 C71 106.3(5) . . ?
C69 C72 P6 116.8(4) . . ?
C70 C72 P6 108.6(5) . . ?
C71 C72 P6 107.7(4) . . ?
C73 C76 C75 108.6(7) . . ?
C74A C76 C75A 112.2(8) . . ?
C73 C76 C74 104.1(7) . . ?
C75 C76 C74 108.9(7) . . ?
C74A C76 C73A 105.4(7) . . ?
C75A C76 C73A 101.1(7) . . ?
C74A C76 P7 118.9(6) . . ?
C73 C76 P7 110.8(6) . . ?
C75 C76 P7 120.0(6) . . ?
C75A C76 P7 113.3(6) . . ?
C74 C76 P7 103.3(5) . . ?
C73A C76 P7 103.5(5) . . ?
C79A C80 C77A 122.5(9) . . ?
C78 C80 C77 106.4(8) . . ?
C78 C80 C79 105.3(7) . . ?
C77 C80 C79 104.5(8) . . ?
C79A C80 C78A 98.5(7) . . ?
C77A C80 C78A 104.7(7) . . ?
C79A C80 P7 112.0(6) . . ?
C78 C80 P7 116.5(6) . . ?
C77A C80 P7 116.8(7) . . ?
C77 C80 P7 116.2(6) . . ?
C79 C80 P7 106.7(5) . . ?
C78A C80 P7 96.0(5) . . ?
C82A C84 C83A 120.5(8) . . ?
C81 C84 C82 113.6(8) . . ?
C81 C84 C83 105.3(8) . . ?
C82 C84 C83 104.9(7) . . ?
C82A C84 C81A 100.1(8) . . ?
C83A C84 C81A 91.6(7) . . ?
C82A C84 P7 125.8(7) . . ?
C81 C84 P7 111.1(6) . . ?
C83A C84 P7 108.5(6) . . ?
C82 C84 P7 115.6(6) . . ?
C83 C84 P7 105.2(5) . . ?
C81A C84 P7 100.4(5) . . ?
C87 C88 C85 112.7(13) . . ?
C87 C88 C86 110.1(13) . . ?
C85 C88 C86 106.1(11) . . ?
C87 C88 P8 107.5(11) . . ?
C85 C88 P8 116.7(10) . . ?
C86 C88 P8 103.2(9) . . ?
C91A C92 C89A 97.6(9) . . ?
C90 C92 C89 105.4(10) . . ?
C91A C92 C90A 105.5(9) . . ?
C89A C92 C90A 116.5(9) . . ?
C90 C92 C91 103.4(9) . . ?
C89 C92 C91 116.6(8) . . ?
C90 C92 P8 114.4(8) . . ?
C91A C92 P8 115.6(7) . . ?
C89A C92 P8 115.1(7) . . ?
C89 C92 P8 116.8(7) . . ?
C90A C92 P8 106.4(7) . . ?
C91 C92 P8 99.8(6) . . ?
C94A C96 C93A 99.8(10) . . ?
C94A C96 C95A 106.8(10) . . ?
C93A C96 C95A 110.6(9) . . ?
C95 C96 C93 109.2(9) . . ?
C95 C96 C94 100.6(10) . . ?
C93 C96 C94 116.6(9) . . ?
C95 C96 P8 114.5(7) . . ?
C94A C96 P8 111.7(9) . . ?
C93A C96 P8 119.7(6) . . ?
C95A C96 P8 107.5(7) . . ?
C93 C96 P8 111.5(5) . . ?
C94 C96 P8 104.2(8) . . ?
C97 C98 C99 108.1(11) . . ?
C100 C99 C98 105.7(14) . . ?
C98A C99 C10B 103.7(11) . . ?
C99 C100 C101 108.5(11) . . ?
C104 C103 C102 119(2) . . ?
C103 C104 C105 115.0(19) . . ?
C106 C105 C104 116(2) . . ?
C85A C88A C87A 108.8(12) . . ?
C85A C88A C86A 103.7(11) . . ?
C87A C88A C86A 125.1(13) . . ?
C85A C88A P8 116.4(10) . . ?
C87A C88A P8 101.5(10) . . ?
C86A C88A P8 101.9(8) . . ?
C97 C98A C99 107.9(12) . . ?
C101 C10B C99 107.9(14) . . ?
C10G C10F C10E 113(2) . . ?
C10D C10E C10F 111.8(17) . . ?
C10E C10D C10C 110.4(16) . . ?

_refine_diff_density_max         0.897
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.081


_chemical_properties_physical    ', Air-sensitive'
