A tetradentate metalloligand: synthesis and coordination behaviour of a 2-pyridyl-substituted cyclobutadiene iron complex.
Rezaei Rad, Babak; Herrmann, Dirk; Lescop, Christophe; Wolf, Robert; Dalton transactions (Cambridge, England : 2003) 43 (2014) 4247–4250; doi:10.1039/c3dt52699b

data_7028970
_publ_section_title
;
 A tetradentate metalloligand: synthesis and coordination behaviour of a
 2-pyridyl-substituted cyclobutadiene iron complex.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4247
_journal_page_last               4250
_journal_paper_doi               10.1039/c3dt52699b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C46 H55 Fe K N4 O6'
_chemical_formula_sum            'C46 H55 Fe K N4 O6'
_chemical_formula_weight         854.89
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-10-16
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.027(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8231(2)
_cell_length_b                   21.9105(2)
_cell_length_c                   20.3007(1)
_cell_measurement_reflns_used    56124
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.5880
_cell_measurement_theta_min      4.0040
_cell_volume                     4766.93(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.9873
_diffrn_measured_fraction_theta_max 0.9873
_diffrn_measurement_details
;
  1 omega  -86.00  -15.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -37.0000   60.0000 142

  2 omega  -70.00   25.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064   57.0000   30.0000 190

  3 omega  -68.00   -8.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -77.0000    0.0000 120

  4 omega  -69.00   -8.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -77.0000 -180.0000 122

  5 omega  -51.00   -8.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -77.0000   90.0000 86

  6 omega -120.00   -8.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -77.0000  -90.0000 224

  7 omega  -71.00   32.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064   57.0000 -150.0000 206

  8 omega -116.00  -86.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -77.0000   90.0000 60

  9 omega -120.00  -49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  -30.0000 142

 10 omega -137.00 -100.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  168.8182 74

 11 omega  -75.00  -49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000   60.0000 52

 12 omega  -76.00  -49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  120.0000 54

 13 omega  -75.00  -49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000 -120.0000 52

 14 omega  -81.00  -51.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -71.0000  -57.8777 60

 15 omega  -85.00  -49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000   -5.7675 72

 16 omega  -76.00  -50.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -74.0000   13.4472 52

 17 omega  -76.00  -50.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -72.0000   65.7967 52

 18 omega  -74.00  -49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  -90.0000 50

 19 omega  -88.00   -4.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   79.0000  -75.6547 168

 20 omega  -75.00  -49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000   30.0000 52

 21 omega -122.00  -49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  -60.0000 146

 22 omega  -76.00  -50.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -73.0000   40.0107 52

 23 omega  -83.00  -50.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -73.0000  134.9790 66

 24 omega  -76.00  -50.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -73.0000 -177.3206 52

 25 omega  -94.00  -49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  168.8182 90

 26 omega  -75.00  -49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000 -150.0000 52

 27 omega  -75.00  -49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000   90.0000 52

 28 omega  -86.00   -4.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   80.0000  101.9935 164

 29 omega   79.00  115.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -90.0000 72

 30 omega  132.00  158.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -60.0000 52

 31 omega   77.00  124.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -80.0000 -142.7873 94

 32 omega   83.00  139.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   60.0000 112

 33 omega   45.00   75.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000    0.0000 60

 34 omega   83.00  149.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -60.0000 132

 35 omega   33.00   61.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -80.0000 -142.7873 56

 36 omega  127.00  154.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -180.0000 54

 37 omega   79.00  105.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   30.0000 52

 38 omega   79.00  105.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -180.0000 52

 39 omega   36.00   62.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 52

 40 omega  132.00  158.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  120.0000 52

 41 omega   79.00  105.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  120.0000 52

 42 omega   83.00  122.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -80.0000   16.1050 78

 43 omega   39.00   67.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 56

 44 omega  132.00  158.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -150.0000 52

 45 omega   34.00  112.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -80.0000   85.2036 156

 46 omega   79.00  104.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -150.0000 50

 47 omega  119.00  146.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -30.0000 54

 48 omega  116.00  142.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -80.0000  172.5740 52

 49 omega   43.00   79.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -80.0000   16.1050 72

 50 omega   79.00  105.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -30.0000 52

 51 omega  131.00  157.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   90.0000 52

 52 omega  111.00  137.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   30.0000 52

 53 omega   79.00  104.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   60.0000 50

 54 omega  125.00  155.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   60.0000 60

 55 omega   33.00  112.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -80.0000  172.5740 158

 56 omega   79.00  105.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -120.0000 52

 57 omega  122.00  158.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -120.0000 72

 58 omega   79.00  105.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -60.0000 52

 59 omega   79.00  105.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   90.0000 52

 60 omega   43.00   69.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -60.0000 52

 61 omega   40.00   72.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   60.0000 64

 62 omega  120.00  150.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000    0.0000 60

 63 omega  121.00  147.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -79.0000  -47.8692 52

 64 omega   84.00  113.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -80.0000  126.7107 58

 65 omega   79.00  105.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000    0.0000 52

 66 omega  119.00  155.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -90.0000 72

 67 omega   36.00  103.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -79.0000  -47.8692 134

 68 omega   83.00  113.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -90.0000 60

 69 omega   36.00   62.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -30.0000 52

 70 omega   83.00  109.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -80.0000  -15.3845 52

 71 omega   33.00   72.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -80.0000  126.7107 78

 72 omega   84.00  148.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  120.0000 128

 73 omega   84.00  153.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   90.0000 138

 74 omega   83.00  153.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -120.0000 140

 75 omega   38.00   70.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  150.0000 64

 76 omega   85.00  136.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -30.0000 102

 77 omega   83.00  134.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000    0.0000 102

 78 omega   83.00  138.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   30.0000 110

 79 omega   36.00   62.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -90.0000 52

 80 omega   83.00  156.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  150.0000 146

 81 omega  121.00  148.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  150.0000 54

 82 omega   34.00   73.50   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -80.0000  -15.3845 79
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0422617000
_diffrn_orient_matrix_UB_12      0.0314287000
_diffrn_orient_matrix_UB_13      -0.0610035000
_diffrn_orient_matrix_UB_21      -0.0347639000
_diffrn_orient_matrix_UB_22      0.0625894000
_diffrn_orient_matrix_UB_23      0.0267764000
_diffrn_orient_matrix_UB_31      0.1329712000
_diffrn_orient_matrix_UB_32      0.0063974000
_diffrn_orient_matrix_UB_33      0.0379332000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            96550
_diffrn_reflns_theta_full        76.72
_diffrn_reflns_theta_max         76.72
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull dark violet'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.3553
_exptl_crystal_size_min          0.3271
_platon_squeeze_details
;
;
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9864
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1270P)^2^+5.7472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2153
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                9482
_reflns_number_total             9864
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt52699b.txt
_cod_data_source_block           K1
_cod_original_cell_volume        4766.9(1)
_cod_database_code               7028970
_chemical_oxdiff_formula         'C46 H55 Fe N4 K O6'
_reflns_odcompleteness_completeness 98.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     76.71
_olex2_refinement_description
;
1. Shared sites
{H10R, H10Y}
2. Others
 Fixed Sof: H10X(0.78) H10Y(0.78) H10Q(0.22) H10R(0.22) C110(0.78) H11A(0.78)
 H11B(0.78) C210(0.22) H21X(0.22) H21Y(0.22) C111(0.78) H11C(0.78) H11D(0.78)
 C211(0.22) H21C(0.22) H21D(0.22) H11E(0.78) H11F(0.78) H11X(0.22) H11Y(0.22)
 Fixed Uiso: H12(0.053) H13(0.07) H14(0.069) H15(0.068) H22(0.068) H23(0.079)
 H24(0.073) H25(0.074) H32(0.055) H33(0.066) H34(0.059) H35(0.052) H32A(0.065)
 H33A(0.076) H34A(0.069) H35A(0.069) H42(0.05) H43(0.068) H44(0.076) H45(0.081)
 H10A(0.08) H10B(0.08) H10C(0.078) H10D(0.078) H10E(0.076) H10F(0.076)
 H10G(0.082) H10H(0.082) H10I(0.093) H10J(0.093) H10K(0.104) H10L(0.104)
 H10M(0.108) H10N(0.108) H10O(0.108) H10P(0.108) H10X(0.108) H10Y(0.108)
 H10Q(0.108) H10R(0.108) H11A(0.087) H11B(0.087) H21X(0.127) H21Y(0.127)
 H11C(0.087) H11D(0.087) H21C(0.117) H21D(0.117) H11E(0.094) H11F(0.094)
 H11X(0.094) H11Y(0.094) H51A(0.243) H51B(0.243) H51C(0.243) H61A(0.247)
 H61B(0.247) H61C(0.247) H71A(0.21) H71B(0.21) H71C(0.21) H81A(0.181)
 H81B(0.181) H81C(0.181) H91A(0.199) H91B(0.199) H91C(0.199)
 Fixed X: H12(0.1254) H13(0.2089) H14(0.4154) H15(0.5367) H22(-0.1009) H23(-
 0.3002) H24(-0.3444) H25(-0.1811) H32(0.2011) H33(0.1011) H34(-0.0539) H35(-
 0.1089) H32A(-0.0297) H33A(-0.1252) H34A(-0.0754) H35A(0.07) H42(0.3161)
 H43(0.4973) H44(0.6873) H45(0.6956) H10A(-0.0463) H10B(0.0154) H10C(0.1656)
 H10D(0.1093) H10E(0.3051) H10F(0.3556) H10G(0.4052) H10H(0.4689) H10I(0.446)
 H10J(0.4517) H10K(0.2748) H10L(0.3628) H10M(0.1962) H10N(0.1245) H10O(-0.0063)
 H10P(0.0613) H10X(-0.1154) H10Y(-0.1858) H10Q(-0.1305) H10R(-0.1837) H11A(-
 0.2766) H11B(-0.3004) H21X(-0.1518) H21Y(-0.2839) H11C(-0.2771) H11D(-0.3265)
 H21C(-0.3183) H21D(-0.2078) H11E(-0.1594) H11F(-0.227) H11X(-0.1689) H11Y(-
 0.2441) H51A(0.5076) H51B(0.4434) H51C(0.4164) H61A(0.5178) H61B(0.4298)
 H61C(0.4583) H71A(0.0881) H71B(0.2213) H71C(0.1952) H81A(-0.035) H81B(-0.0518)
 H81C(-0.0205) H91A(0.0708) H91B(0.1763) H91C(0.2023)
 Fixed Y: H12(0.3309) H13(0.3896) H14(0.4204) H15(0.3873) H22(0.2341)
 H23(0.2279) H24(0.2631) H25(0.2992) H32(0.1595) H33(0.1426) H34(0.2089)
 H35(0.2921) H32A(0.1657) H33A(0.148) H34A(0.2081) H35A(0.286) H42(0.2264)
 H43(0.2095) H44(0.2322) H45(0.2734) H10A(0.4652) H10B(0.4052) H10C(0.4803)
 H10D(0.5225) H10E(0.5179) H10F(0.4802) H10G(0.3994) H10H(0.4581) H10I(0.429)
 H10J(0.3707) H10K(0.3321) H10L(0.3515) H10M(0.3843) H10N(0.3421) H10O(0.418)
 H10P(0.4672) H10X(0.4906) H10Y(0.4502) H10Q(0.4864) H10R(0.4584) H11A(0.3933)
 H11B(0.4624) H21X(0.3623) H21Y(0.394) H11C(0.4776) H11D(0.4101) H21C(0.3973)
 H21D(0.3501) H11E(0.3768) H11F(0.4296) H11X(0.3878) H11Y(0.4467) H51A(0.1296)
 H51B(0.0689) H51C(0.1301) H61A(0.1779) H61B(0.2264) H61C(0.1649) H71A(0.1765)
 H71B(0.1619) H71C(0.2249) H81A(0.1303) H81B(0.1308) H81C(0.0696) H91A(0.0626)
 H91B(0.0918) H91C(0.0315)
 Fixed Z: H12(0.1684) H13(0.0919) H14(0.1111) H15(0.2066) H22(0.3355)
 H23(0.2797) H24(0.1715) H25(0.1198) H32(0.4568) H33(0.549) H34(0.5727)
 H35(0.5042) H32A(0.3764) H33A(0.47) H34A(0.564) H35A(0.5644) H42(0.4712)
 H43(0.5401) H44(0.5093) H45(0.4047) H10A(0.2075) H10B(0.2392) H10C(0.2233)
 H10D(0.2744) H10E(0.3496) H10F(0.293) H10G(0.364) H10H(0.3975) H10I(0.5197)
 H10J(0.4754) H10K(0.5087) H10L(0.5736) H10M(0.6401) H10N(0.5845) H10O(0.6305)
 H10P(0.5916) H10X(0.5161) H10Y(0.5626) H10Q(0.4987) H10R(0.5623) H11A(0.4744)
 H11B(0.4558) H21X(0.4825) H21Y(0.4743) H11C(0.3447) H11D(0.3439) H21C(0.3477)
 H21D(0.3569) H11E(0.2934) H11F(0.25) H11X(0.261) H11Y(0.2718) H51A(0.3415)
 H51B(0.3597) H51C(0.3951) H61A(0.2483) H61B(0.2091) H61C(0.1748) H71A(0.1218)
 H71B(0.104) H71C(0.1359) H81A(0.1803) H81B(0.2558) H81C(0.2216) H91A(0.3459)
 H91B(0.397) H91C(0.3598)
;