#------------------------------------------------------------------------------
#$Date: 2018-09-15 18:33:28 +0300 (Sat, 15 Sep 2018) $
#$Revision: 211013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/65/7116556.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7116556
loop_
_publ_author_name
'Whitehead, George F. S.'
'Teat, Simon J.'
'Gagnon, Kevin J.'
'Timco, Grigore A.'
'Winpenny, Richard E. P.'
_publ_section_title
;
 An extended framework of cages formed of pre-synthesised and
 functionalised heterometallic cages
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   17
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              3533
_journal_page_last               3536
_journal_paper_doi               10.1039/c4cc10035b
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'C306 H510 Co2 Cr21 F24 Fe4 N6 Ni3 O122, 3(C6 H16 N)'
_chemical_formula_sum            'C324 H558 Co2 Cr21 F24 Fe4 N9 Ni3 O122'
_chemical_formula_weight         8596.95
_chemical_name_systematic
({[nPr2NH2][Cr7NiF8(O2CCtBu)14(O2CC5H4N)2]}3{[Fe2CoO(O2CtBu)6]}2)n
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-12-12T15:06:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2014-12-15 deposited with the CCDC.
2015-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.799(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   63.4959(10)
_cell_length_b                   38.2021(7)
_cell_length_c                   71.4099(11)
_cell_measurement_reflns_used    46322
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.907
_cell_measurement_theta_min      2.376
_cell_volume                     157244(5)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.218
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0147269
_diffrn_orient_matrix_UB_12      0.0125755
_diffrn_orient_matrix_UB_13      0.0007415
_diffrn_orient_matrix_UB_21      -0.0057366
_diffrn_orient_matrix_UB_22      0.0231159
_diffrn_orient_matrix_UB_23      0.0037732
_diffrn_orient_matrix_UB_31      0.0084485
_diffrn_orient_matrix_UB_32      -0.0062548
_diffrn_orient_matrix_UB_33      0.0154791
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.0333
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_av_unetI/netI     0.1204
_diffrn_reflns_Laue_measured_fraction_full 0.218
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            125342
_diffrn_reflns_point_group_measured_fraction_full 0.218
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        38.315
_diffrn_reflns_theta_max         21.986
_diffrn_reflns_theta_min         4.237
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.45478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green-brown
_exptl_crystal_density_diffrn    0.726
_exptl_crystal_description       'elongated plate'
_exptl_crystal_F_000             36024.0
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_platon_squeeze_details
;
;
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2946
_refine_ls_number_reflns         31071
_refine_ls_number_restraints     14177
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.1083
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2921
_refine_ls_wR_factor_ref         0.3323
_reflns_Friedel_coverage         0
_reflns_number_gt                20393
_reflns_number_total             31071
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc10035b2.cif
_cod_data_source_block           testnew
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7116556
loop_
_symmetry_equiv_pos_as_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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
O1 O 0.6494(2) 0.8278(4) 0.8775(2) 0.146(5) Uani 1 1 d D . .
O2 O 0.6870(2) 0.8385(4) 0.9003(2) 0.140(5) Uani 1 1 d D . .
C1 C 0.6701(4) 0.8211(5) 0.8898(3) 0.120(10) Uiso 1 1 d D . .
C2 C 0.6765(4) 0.7799(5) 0.8878(3) 0.205(11) Uiso 1 1 d D . .
C3 C 0.6562(4) 0.7620(7) 0.8722(4) 0.290(16) Uiso 1 1 d D . .
H3A H 0.6516 0.7736 0.8592 0.435 Uiso 1 1 calc R U .
H3B H 0.6601 0.7381 0.871 0.435 Uiso 1 1 calc R U .
H3C H 0.6436 0.7626 0.8763 0.435 Uiso 1 1 calc R U .
C4 C 0.6962(4) 0.7809(7) 0.8806(4) 0.254(14) Uiso 1 1 d D . .
H4A H 0.7094 0.7926 0.8908 0.381 Uiso 1 1 calc R U .
H4B H 0.7004 0.7575 0.8787 0.381 Uiso 1 1 calc R U .
H4C H 0.691 0.7934 0.8677 0.381 Uiso 1 1 calc R U .
C5 C 0.6862(5) 0.7659(6) 0.9091(3) 0.270(15) Uiso 1 1 d D . .
H5A H 0.6993 0.7799 0.9177 0.405 Uiso 1 1 calc R U .
H5B H 0.6746 0.7667 0.9144 0.405 Uiso 1 1 calc R U .
H5C H 0.6911 0.7422 0.9091 0.405 Uiso 1 1 calc R U .
C6 C 0.6820(4) 0.9018(6) 0.8704(4) 0.121(10) Uiso 1 1 d D . .
C7 C 0.6949(3) 0.9100(5) 0.8549(3) 0.137(8) Uiso 1 1 d D . .
C8 C 0.6996(3) 0.8762(4) 0.8472(3) 0.155(8) Uiso 1 1 d D . .
H8A H 0.6852 0.864 0.8398 0.232 Uiso 1 1 calc R U .
H8B H 0.7069 0.8804 0.8381 0.232 Uiso 1 1 calc R U .
H8C H 0.7096 0.8621 0.8586 0.232 Uiso 1 1 calc R U .
C9 C 0.6770(3) 0.9316(5) 0.8377(3) 0.145(8) Uiso 1 1 d D . .
H9A H 0.6634 0.9176 0.8304 0.218 Uiso 1 1 calc R U .
H9B H 0.6728 0.9517 0.8435 0.218 Uiso 1 1 calc R U .
H9C H 0.6834 0.9392 0.8284 0.218 Uiso 1 1 calc R U .
C10 C 0.7160(3) 0.9308(5) 0.8665(3) 0.195(10) Uiso 1 1 d D . .
H10A H 0.7118 0.9522 0.8711 0.292 Uiso 1 1 calc R U .
H10B H 0.7263 0.9176 0.8783 0.292 Uiso 1 1 calc R U .
H10C H 0.7237 0.936 0.8578 0.292 Uiso 1 1 calc R U .
C11 C 0.7334(4) 0.8840(7) 0.9447(5) 0.164(13) Uiso 1 1 d D . .
C12 C 0.7586(4) 0.8634(6) 0.9514(4) 0.259(15) Uiso 1 1 d D . .
C13 C 0.7702(5) 0.8749(8) 0.9382(4) 0.303(17) Uiso 1 1 d D . .
H13A H 0.7734 0.8995 0.94 0.455 Uiso 1 1 calc R U .
H13B H 0.7845 0.8623 0.942 0.455 Uiso 1 1 calc R U .
H13C H 0.7603 0.8702 0.924 0.455 Uiso 1 1 calc R U .
C14 C 0.7719(5) 0.8752(8) 0.9736(4) 0.305(18) Uiso 1 1 d D . .
H14A H 0.7741 0.9001 0.974 0.458 Uiso 1 1 calc R U .
H14B H 0.7632 0.8693 0.9815 0.458 Uiso 1 1 calc R U .
H14C H 0.7867 0.8637 0.9795 0.458 Uiso 1 1 calc R U .
C15 C 0.7539(6) 0.8257(6) 0.9485(5) 0.36(2) Uiso 1 1 d D . .
H15A H 0.7464 0.8181 0.957 0.539 Uiso 1 1 calc R U .
H15B H 0.744 0.8211 0.9343 0.539 Uiso 1 1 calc R U .
H15C H 0.7682 0.8132 0.9524 0.539 Uiso 1 1 calc R U .
C16 C 0.6800(4) 0.8766(7) 0.9493(4) 0.130(11) Uiso 1 1 d D . .
C17 C 0.6639(4) 0.8501(6) 0.9560(4) 0.225(12) Uiso 1 1 d D . .
C18 C 0.6592(5) 0.8681(7) 0.9722(4) 0.251(14) Uiso 1 1 d D . .
H18A H 0.6512 0.8897 0.9668 0.377 Uiso 1 1 calc R U .
H18B H 0.6498 0.8534 0.9765 0.377 Uiso 1 1 calc R U .
H18C H 0.6736 0.873 0.9838 0.377 Uiso 1 1 calc R U .
C19 C 0.6765(5) 0.8157(7) 0.9620(5) 0.35(2) Uiso 1 1 d D . .
H19A H 0.6786 0.8063 0.9504 0.531 Uiso 1 1 calc R U .
H19B H 0.6913 0.8193 0.9733 0.531 Uiso 1 1 calc R U .
H19C H 0.6675 0.7997 0.966 0.531 Uiso 1 1 calc R U .
C20 C 0.6419(4) 0.8425(8) 0.9372(4) 0.322(19) Uiso 1 1 d D . .
H20A H 0.6456 0.8309 0.927 0.483 Uiso 1 1 calc R U .
H20B H 0.6321 0.8278 0.9409 0.483 Uiso 1 1 calc R U .
H20C H 0.6341 0.8641 0.9316 0.483 Uiso 1 1 calc R U .
C21 C 0.7221(5) 0.9693(9) 0.9918(4) 0.147(14) Uiso 1 1 d D . .
C22 C 0.7383(5) 0.9649(7) 1.0172(4) 0.303(18) Uiso 1 1 d D . .
C23 C 0.7343(7) 0.9951(9) 1.0284(6) 0.45(3) Uiso 1 1 d D . .
H23A H 0.7387 1.0163 1.0238 0.674 Uiso 1 1 calc R U .
H23B H 0.7182 0.9962 1.0257 0.674 Uiso 1 1 calc R U .
H23C H 0.7435 0.9923 1.0429 0.674 Uiso 1 1 calc R U .
C24 C 0.7627(5) 0.9637(10) 1.0184(6) 0.40(2) Uiso 1 1 d D . .
H24A H 0.7664 0.9861 1.0144 0.596 Uiso 1 1 calc R U .
H24B H 0.7735 0.9585 1.0322 0.596 Uiso 1 1 calc R U .
H24C H 0.7636 0.946 1.0092 0.596 Uiso 1 1 calc R U .
C25 C 0.7320(6) 0.9309(8) 1.0232(5) 0.38(2) Uiso 1 1 d D . .
H25A H 0.735 0.9125 1.0155 0.572 Uiso 1 1 calc R U .
H25B H 0.7411 0.9271 1.0377 0.572 Uiso 1 1 calc R U .
H25C H 0.7159 0.931 1.0205 0.572 Uiso 1 1 calc R U .
C26 C 0.7261(5) 1.0036(9) 0.9469(5) 0.162(16) Uiso 1 1 d D . .
C27 C 0.7438(4) 1.0175(7) 0.9369(4) 0.252(14) Uiso 1 1 d D . .
C28 C 0.7406(6) 0.9950(8) 0.9187(4) 0.318(18) Uiso 1 1 d D . .
H28A H 0.7436 0.971 0.923 0.477 Uiso 1 1 calc R U .
H28B H 0.7249 0.9971 0.9085 0.477 Uiso 1 1 calc R U .
H28C H 0.7511 1.0023 0.913 0.477 Uiso 1 1 calc R U .
C29 C 0.7675(5) 1.0116(9) 0.9544(5) 0.39(2) Uiso 1 1 d D . .
H29A H 0.7696 0.9872 0.9577 0.587 Uiso 1 1 calc R U .
H29B H 0.7793 1.0194 0.9502 0.587 Uiso 1 1 calc R U .
H29C H 0.7687 1.0247 0.9663 0.587 Uiso 1 1 calc R U .
C30 C 0.7393(6) 1.0543(7) 0.9309(5) 0.326(19) Uiso 1 1 d D . .
H30A H 0.7415 1.0682 0.9428 0.489 Uiso 1 1 calc R U .
H30B H 0.7498 1.062 0.9252 0.489 Uiso 1 1 calc R U .
H30C H 0.7236 1.0569 0.9207 0.489 Uiso 1 1 calc R U .
C31 C 0.6897(6) 1.0944(8) 0.9693(5) 0.186(18) Uiso 1 1 d D . .
C32 C 0.7064(5) 1.1253(7) 0.9849(4) 0.33(2) Uiso 1 1 d D . .
C33 C 0.7227(6) 1.1372(9) 0.9764(6) 0.39(2) Uiso 1 1 d D . .
H33A H 0.7142 1.1466 0.9628 0.579 Uiso 1 1 calc R U .
H33B H 0.7327 1.155 0.9851 0.579 Uiso 1 1 calc R U .
H33C H 0.7319 1.1178 0.9756 0.579 Uiso 1 1 calc R U .
C34 C 0.6897(6) 1.1534(8) 0.9851(6) 0.36(2) Uiso 1 1 d D . .
H34A H 0.6796 1.144 0.9908 0.544 Uiso 1 1 calc R U .
H34B H 0.6982 1.1727 0.9934 0.544 Uiso 1 1 calc R U .
H34C H 0.6806 1.1612 0.9713 0.544 Uiso 1 1 calc R U .
C35 C 0.7179(7) 1.1103(10) 1.0059(4) 0.42(3) Uiso 1 1 d D . .
H35A H 0.7063 1.1032 1.0104 0.626 Uiso 1 1 calc R U .
H35B H 0.727 1.0905 1.0057 0.626 Uiso 1 1 calc R U .
H35C H 0.7277 1.1277 1.0151 0.626 Uiso 1 1 calc R U .
C36 C 0.6507(5) 1.0308(7) 0.9694(4) 0.134(12) Uiso 1 1 d D . .
C37 C 0.6401(4) 1.0163(6) 0.9856(4) 0.244(14) Uiso 1 1 d D . .
C38 C 0.6151(4) 1.0268(6) 0.9772(4) 0.242(13) Uiso 1 1 d D . .
H38A H 0.6139 1.0518 0.976 0.362 Uiso 1 1 calc R U .
H38B H 0.6068 1.0164 0.9638 0.362 Uiso 1 1 calc R U .
H38C H 0.6086 1.0189 0.9863 0.362 Uiso 1 1 calc R U .
C39 C 0.6547(5) 1.0345(7) 1.0059(4) 0.272(15) Uiso 1 1 d D . .
H39A H 0.6526 1.0594 1.0041 0.408 Uiso 1 1 calc R U .
H39B H 0.6499 1.0268 1.0163 0.408 Uiso 1 1 calc R U .
H39C H 0.6708 1.0288 1.0101 0.408 Uiso 1 1 calc R U .
C40 C 0.6429(5) 0.9783(6) 0.9877(4) 0.295(17) Uiso 1 1 d D . .
H40A H 0.659 0.9725 0.9931 0.442 Uiso 1 1 calc R U .
H40B H 0.6365 0.97 0.9969 0.442 Uiso 1 1 calc R U .
H40C H 0.6348 0.9675 0.9744 0.442 Uiso 1 1 calc R U .
C41 C 0.6073(6) 1.1227(7) 0.9234(6) 0.173(16) Uiso 1 1 d D . .
C42 C 0.5949(4) 1.1564(7) 0.9293(4) 0.243(13) Uiso 1 1 d D . .
C43 C 0.6132(6) 1.1753(9) 0.9463(5) 0.44(3) Uiso 1 1 d D . .
H43A H 0.6208 1.1596 0.9576 0.655 Uiso 1 1 calc R U .
H43B H 0.6244 1.1842 0.9416 0.655 Uiso 1 1 calc R U .
H43C H 0.6065 1.1944 0.9506 0.655 Uiso 1 1 calc R U .
C44 C 0.5769(5) 1.1399(8) 0.9354(5) 0.324(19) Uiso 1 1 d D . .
H44A H 0.5845 1.1256 0.9474 0.486 Uiso 1 1 calc R U .
H44B H 0.5682 1.158 0.9383 0.486 Uiso 1 1 calc R U .
H44C H 0.5665 1.1257 0.9242 0.486 Uiso 1 1 calc R U .
C45 C 0.5819(6) 1.1777(9) 0.9109(5) 0.41(3) Uiso 1 1 d D . .
H45A H 0.5703 1.1635 0.9006 0.619 Uiso 1 1 calc R U .
H45B H 0.5746 1.1968 0.9145 0.619 Uiso 1 1 calc R U .
H45C H 0.5924 1.1867 0.9055 0.619 Uiso 1 1 calc R U .
C46 C 0.6438(5) 1.1078(7) 0.8986(5) 0.165(15) Uiso 1 1 d D . .
C47 C 0.6586(4) 1.1343(6) 0.8898(4) 0.246(14) Uiso 1 1 d D . .
C48 C 0.6832(4) 1.1237(7) 0.8990(4) 0.263(15) Uiso 1 1 d D . .
H48A H 0.6894 1.1255 0.9137 0.394 Uiso 1 1 calc R U .
H48B H 0.6845 1.1 0.8952 0.394 Uiso 1 1 calc R U .
H48C H 0.6918 1.1388 0.894 0.394 Uiso 1 1 calc R U .
C49 C 0.6542(6) 1.1700(6) 0.8970(5) 0.34(2) Uiso 1 1 d D . .
H49A H 0.6379 1.1752 0.8905 0.512 Uiso 1 1 calc R U .
H49B H 0.6593 1.1697 0.9117 0.512 Uiso 1 1 calc R U .
H49C H 0.6626 1.1875 0.8933 0.512 Uiso 1 1 calc R U .
C50 C 0.6466(5) 1.1329(8) 0.8670(4) 0.317(18) Uiso 1 1 d D . .
H50A H 0.6308 1.1402 0.8626 0.475 Uiso 1 1 calc R U .
H50B H 0.6543 1.1483 0.8612 0.475 Uiso 1 1 calc R U .
H50C H 0.647 1.1094 0.8624 0.475 Uiso 1 1 calc R U .
C51 C 0.5665(5) 1.0881(8) 0.8499(5) 0.173(16) Uiso 1 1 d D . .
C52 C 0.5503(5) 1.1202(7) 0.8350(4) 0.299(18) Uiso 1 1 d D . .
C53 C 0.5469(7) 1.1482(8) 0.8480(5) 0.40(3) Uiso 1 1 d D . .
H53A H 0.5616 1.1577 0.857 0.596 Uiso 1 1 calc R U .
H53B H 0.5373 1.1664 0.8392 0.596 Uiso 1 1 calc R U .
H53C H 0.5394 1.1385 0.856 0.596 Uiso 1 1 calc R U .
C54 C 0.5640(7) 1.1321(10) 0.8231(6) 0.43(3) Uiso 1 1 d D . .
H54A H 0.5785 1.142 0.8325 0.651 Uiso 1 1 calc R U .
H54B H 0.5669 1.1124 0.8162 0.651 Uiso 1 1 calc R U .
H54C H 0.5552 1.1495 0.8131 0.651 Uiso 1 1 calc R U .
C55 C 0.5279(5) 1.1049(9) 0.8209(5) 0.34(2) Uiso 1 1 d D . .
H55A H 0.5305 1.0869 0.8128 0.511 Uiso 1 1 calc R U .
H55B H 0.5203 1.0949 0.8288 0.511 Uiso 1 1 calc R U .
H55C H 0.5182 1.1228 0.812 0.511 Uiso 1 1 calc R U .
O23 O 0.5743(3) 1.0542(5) 0.8933(2) 0.186(7) Uani 1 1 d D . .
O24 O 0.5608(2) 1.0097(4) 0.8705(2) 0.151(5) Uani 1 1 d D . .
C56 C 0.5625(4) 1.0278(6) 0.8851(4) 0.149(12) Uiso 1 1 d D . .
C57 C 0.5406(3) 1.0226(5) 0.8915(3) 0.163(9) Uiso 1 1 d D . .
C58 C 0.5473(4) 1.0355(6) 0.9129(3) 0.209(11) Uiso 1 1 d D . .
H58A H 0.5518 1.0597 0.9137 0.314 Uiso 1 1 calc R U .
H58B H 0.5344 1.0331 0.9164 0.314 Uiso 1 1 calc R U .
H58C H 0.5602 1.0219 0.9223 0.314 Uiso 1 1 calc R U .
C59 C 0.5209(4) 1.0447(6) 0.8755(3) 0.220(12) Uiso 1 1 d D . .
H59A H 0.5253 1.0689 0.877 0.33 Uiso 1 1 calc R U .
H59B H 0.5182 1.037 0.8618 0.33 Uiso 1 1 calc R U .
H59C H 0.5071 1.0417 0.8775 0.33 Uiso 1 1 calc R U .
C60 C 0.5336(3) 0.9858(4) 0.8888(3) 0.177(9) Uiso 1 1 d D . .
H60A H 0.5295 0.9789 0.8748 0.266 Uiso 1 1 calc R U .
H60B H 0.5462 0.9716 0.8978 0.266 Uiso 1 1 calc R U .
H60C H 0.5205 0.9827 0.892 0.266 Uiso 1 1 calc R U .
C61 C 0.5471(4) 0.9643(8) 0.8216(4) 0.140(13) Uiso 1 1 d D . .
C62 C 0.5189(4) 0.9584(6) 0.8069(4) 0.233(13) Uiso 1 1 d D . .
C63 C 0.5079(5) 0.9929(6) 0.7991(4) 0.281(16) Uiso 1 1 d D . .
H63A H 0.5099 1.0078 0.8105 0.421 Uiso 1 1 calc R U .
H63B H 0.515 1.0035 0.791 0.421 Uiso 1 1 calc R U .
H63C H 0.4916 0.9896 0.7907 0.421 Uiso 1 1 calc R U .
C64 C 0.5099(5) 0.9430(7) 0.8218(4) 0.295(17) Uiso 1 1 d D . .
H64A H 0.5112 0.9601 0.8321 0.443 Uiso 1 1 calc R U .
H64B H 0.4939 0.9366 0.8143 0.443 Uiso 1 1 calc R U .
H64C H 0.5188 0.9227 0.8283 0.443 Uiso 1 1 calc R U .
C65 C 0.5170(5) 0.9327(7) 0.7908(4) 0.277(16) Uiso 1 1 d D . .
H65A H 0.5246 0.9113 0.7972 0.415 Uiso 1 1 calc R U .
H65B H 0.501 0.9282 0.7822 0.415 Uiso 1 1 calc R U .
H65C H 0.5244 0.942 0.7825 0.415 Uiso 1 1 calc R U .
C66 C 0.6045(5) 0.8700(7) 0.8251(4) 0.129(11) Uiso 1 1 d D . .
C67 C 0.6018(4) 0.8446(6) 0.8053(3) 0.200(11) Uiso 1 1 d D . .
C68 C 0.6161(4) 0.8613(7) 0.7956(4) 0.269(15) Uiso 1 1 d D . .
H68A H 0.6108 0.8848 0.7916 0.404 Uiso 1 1 calc R U .
H68B H 0.6321 0.8617 0.8053 0.404 Uiso 1 1 calc R U .
H68C H 0.6145 0.8481 0.7836 0.404 Uiso 1 1 calc R U .
C69 C 0.5760(3) 0.8466(6) 0.7910(3) 0.221(12) Uiso 1 1 d D . .
H69A H 0.572 0.8702 0.7864 0.331 Uiso 1 1 calc R U .
H69B H 0.5728 0.8316 0.7793 0.331 Uiso 1 1 calc R U .
H69C H 0.5671 0.8391 0.7983 0.331 Uiso 1 1 calc R U .
C70 C 0.6079(5) 0.8082(6) 0.8124(4) 0.254(14) Uiso 1 1 d D . .
H70A H 0.5978 0.8 0.8184 0.381 Uiso 1 1 calc R U .
H70B H 0.6061 0.7937 0.8008 0.381 Uiso 1 1 calc R U .
H70C H 0.6237 0.8073 0.8225 0.381 Uiso 1 1 calc R U .
C71 C 0.6050(5) 1.0017(9) 0.8280(4) 0.127(11) Uiso 1 1 d . . .
C72 C 0.6201(3) 1.0233(6) 0.8185(3) 0.086(6) Uiso 1 1 d . . .
C73 C 0.6213(3) 1.0563(6) 0.8197(3) 0.110(7) Uiso 1 1 d . . .
H73 H 0.614 1.0687 0.8265 0.132 Uiso 1 1 calc R U .
C74 C 0.6342(4) 1.0739(6) 0.8101(3) 0.124(8) Uiso 1 1 d . . .
H74 H 0.6352 1.0981 0.8098 0.149 Uiso 1 1 calc R U .
C75 C 0.6435(3) 1.0187(6) 0.8011(3) 0.104(8) Uiso 1 1 d . . .
H75 H 0.6513 1.0061 0.7948 0.125 Uiso 1 1 calc R U .
C76 C 0.6308(3) 1.0004(5) 0.8095(3) 0.098(6) Uiso 1 1 d . . .
H76 H 0.6295 0.9762 0.8093 0.118 Uiso 1 1 calc R U .
C77 C 0.5919(5) 0.8783(6) 0.8716(4) 0.098(8) Uiso 1 1 d . . .
C78 C 0.5801(3) 0.8660(5) 0.8857(3) 0.100(6) Uiso 1 1 d . . .
C79 C 0.5627(3) 0.8915(5) 0.8849(3) 0.110(7) Uiso 1 1 d . . .
H79 H 0.5587 0.9119 0.8771 0.132 Uiso 1 1 calc R U .
C80 C 0.5526(4) 0.8791(6) 0.8989(4) 0.119(9) Uiso 1 1 d . . .
H80 H 0.5415 0.8935 0.9002 0.143 Uiso 1 1 calc R U .
C81 C 0.5730(5) 0.8290(7) 0.9084(4) 0.149(10) Uiso 1 1 d . . .
H81 H 0.5756 0.808 0.9156 0.179 Uiso 1 1 calc R U .
C82 C 0.5854(3) 0.8372(5) 0.8967(3) 0.117(7) Uiso 1 1 d . . .
H82 H 0.5972 0.8225 0.8968 0.141 Uiso 1 1 calc R U .
N83 N 0.6450(2) 1.0525(5) 0.8014(2) 0.100(5) Uani 1 1 d . . .
N84 N 0.5572(3) 0.8521(6) 0.9090(2) 0.110(6) Uani 1 1 d . . .
C91 C 0.6107(5) 0.9472(8) 0.9289(5) 0.245(14) Uiso 1 1 d . . .
H91A H 0.6002 0.9284 0.928 0.368 Uiso 1 1 calc R U .
H91B H 0.6236 0.9467 0.9422 0.368 Uiso 1 1 calc R U .
H91C H 0.6027 0.9692 0.9271 0.368 Uiso 1 1 calc R U .
C92 C 0.6190(4) 0.9431(6) 0.9127(4) 0.174(10) Uiso 1 1 d . . .
H92A H 0.6267 0.9207 0.9144 0.209 Uiso 1 1 calc R U .
H92B H 0.6058 0.9431 0.8994 0.209 Uiso 1 1 calc R U .
C93 C 0.6340(4) 0.9688(6) 0.9128(3) 0.142(8) Uiso 1 1 d . . .
H93A H 0.6485 0.9655 0.9249 0.17 Uiso 1 1 calc R U .
H93B H 0.6277 0.9912 0.9144 0.17 Uiso 1 1 calc R U .
N94 N 0.6390(3) 0.9709(5) 0.8952(3) 0.171(7) Uiso 1 1 d . . .
H94A H 0.6254 0.9748 0.8845 0.205 Uiso 1 1 calc R U .
H94B H 0.6434 0.9495 0.8934 0.205 Uiso 1 1 calc R U .
C95 C 0.6561(4) 0.9959(5) 0.8929(3) 0.138(8) Uiso 1 1 d . . .
H95A H 0.652 1.0193 0.8956 0.166 Uiso 1 1 calc R U .
H95B H 0.6712 0.9906 0.9037 0.166 Uiso 1 1 calc R U .
C96 C 0.6585(5) 0.9973(7) 0.8735(4) 0.213(12) Uiso 1 1 d . . .
H96A H 0.663 0.9742 0.8707 0.255 Uiso 1 1 calc R U .
H96B H 0.6435 1.0026 0.8625 0.255 Uiso 1 1 calc R U .
C97 C 0.6753(4) 1.0226(6) 0.8727(3) 0.178(10) Uiso 1 1 d . . .
H97A H 0.6757 1.0216 0.8594 0.267 Uiso 1 1 calc R U .
H97B H 0.6708 1.0457 0.8749 0.267 Uiso 1 1 calc R U .
H97C H 0.6904 1.0173 0.8832 0.267 Uiso 1 1 calc R U .
C1A C 0.3294(6) 0.8473(9) 0.8685(5) 0.179(17) Uiso 1 1 d D . .
C2A C 0.3359(5) 0.8739(7) 0.8885(4) 0.33(2) Uiso 1 1 d D . .
C3A C 0.3601(5) 0.8866(11) 0.8952(7) 0.50(4) Uiso 1 1 d D . .
H3AA H 0.3616 0.8986 0.884 0.751 Uiso 1 1 calc R U .
H3AB H 0.3639 0.9023 0.9067 0.751 Uiso 1 1 calc R U .
H3AC H 0.3706 0.867 0.8993 0.751 Uiso 1 1 calc R U .
C4A C 0.3186(5) 0.9032(7) 0.8798(5) 0.311(18) Uiso 1 1 d D . .
H4AA H 0.3032 0.8942 0.8756 0.466 Uiso 1 1 calc R U .
H4AB H 0.3215 0.9209 0.8901 0.466 Uiso 1 1 calc R U .
H4AC H 0.3202 0.9132 0.8681 0.466 Uiso 1 1 calc R U .
C5A C 0.3330(7) 0.8550(10) 0.9054(5) 0.42(3) Uiso 1 1 d D . .
H5AA H 0.3173 0.8471 0.9007 0.627 Uiso 1 1 calc R U .
H5AB H 0.3433 0.8352 0.9096 0.627 Uiso 1 1 calc R U .
H5AC H 0.3366 0.8705 0.917 0.627 Uiso 1 1 calc R U .
C6A C 0.2878(4) 0.7906(8) 0.8335(5) 0.145(13) Uiso 1 1 d D . .
C7A C 0.2593(4) 0.7870(5) 0.8256(3) 0.185(10) Uiso 1 1 d D . .
C8A C 0.2472(4) 0.8020(6) 0.8044(3) 0.247(14) Uiso 1 1 d D . .
H8AA H 0.2514 0.8261 0.8045 0.371 Uiso 1 1 calc R U .
H8AB H 0.2516 0.7892 0.795 0.371 Uiso 1 1 calc R U .
H8AC H 0.2307 0.8002 0.8 0.371 Uiso 1 1 calc R U .
C9A C 0.2541(5) 0.8084(7) 0.8411(4) 0.315(18) Uiso 1 1 d D . .
H9AA H 0.2573 0.8327 0.8399 0.473 Uiso 1 1 calc R U .
H9AB H 0.238 0.8058 0.8384 0.473 Uiso 1 1 calc R U .
H9AC H 0.2636 0.8004 0.8548 0.473 Uiso 1 1 calc R U .
C10A C 0.2543(4) 0.7496(5) 0.8276(4) 0.207(11) Uiso 1 1 d D . .
H10D H 0.2628 0.7422 0.8416 0.31 Uiso 1 1 calc R U .
H10E H 0.238 0.7467 0.8237 0.31 Uiso 1 1 calc R U .
H10F H 0.2589 0.7357 0.8187 0.31 Uiso 1 1 calc R U .
C11A C 0.2956(5) 0.8856(7) 0.7921(6) 0.177(17) Uiso 1 1 d D . .
C12A C 0.2792(5) 0.9207(7) 0.7882(4) 0.294(17) Uiso 1 1 d D . .
C13A C 0.2906(6) 0.9470(8) 0.8043(5) 0.40(3) Uiso 1 1 d D . .
H13D H 0.3053 0.9533 0.8044 0.602 Uiso 1 1 calc R U .
H13E H 0.2809 0.9674 0.8016 0.602 Uiso 1 1 calc R U .
H13F H 0.293 0.9374 0.8175 0.602 Uiso 1 1 calc R U .
C14A C 0.2765(6) 0.9348(8) 0.7671(4) 0.33(2) Uiso 1 1 d D . .
H14D H 0.269 0.9174 0.7567 0.497 Uiso 1 1 calc R U .
H14E H 0.2672 0.9556 0.7639 0.497 Uiso 1 1 calc R U .
H14F H 0.2915 0.94 0.7676 0.497 Uiso 1 1 calc R U .
C15A C 0.2563(5) 0.9087(9) 0.7864(6) 0.36(2) Uiso 1 1 d D . .
H15D H 0.2501 0.8917 0.7756 0.54 Uiso 1 1 calc R U .
H15E H 0.258 0.8983 0.7992 0.54 Uiso 1 1 calc R U .
H15F H 0.2459 0.9283 0.7833 0.54 Uiso 1 1 calc R U .
C16A C 0.3553(4) 0.8686(6) 0.8163(5) 0.169(12) Uiso 1 1 d D . .
C17A C 0.3780(4) 0.8946(6) 0.8252(4) 0.222(12) Uiso 1 1 d D . .
C18A C 0.3911(4) 0.8884(7) 0.8480(3) 0.255(14) Uiso 1 1 d D . .
H18D H 0.3809 0.8924 0.8547 0.383 Uiso 1 1 calc R U .
H18E H 0.3966 0.8647 0.8504 0.383 Uiso 1 1 calc R U .
H18F H 0.404 0.9042 0.8536 0.383 Uiso 1 1 calc R U .
C19A C 0.3684(5) 0.9317(6) 0.8219(4) 0.274(15) Uiso 1 1 d D . .
H19D H 0.3595 0.9352 0.8298 0.41 Uiso 1 1 calc R U .
H19E H 0.381 0.9481 0.8262 0.41 Uiso 1 1 calc R U .
H19F H 0.3586 0.9352 0.8075 0.41 Uiso 1 1 calc R U .
C20A C 0.3917(5) 0.8894(7) 0.8130(4) 0.288(16) Uiso 1 1 d D . .
H20D H 0.382 0.8939 0.7987 0.433 Uiso 1 1 calc R U .
H20E H 0.4046 0.9051 0.8177 0.433 Uiso 1 1 calc R U .
H20F H 0.3972 0.8657 0.8146 0.433 Uiso 1 1 calc R U .
C21A C 0.3285(7) 0.8635(8) 0.7471(6) 0.22(3) Uiso 1 1 d D . .
C22A C 0.3246(4) 0.8965(7) 0.7307(4) 0.260(15) Uiso 1 1 d D . .
C23A C 0.3049(5) 0.8879(9) 0.7109(4) 0.35(2) Uiso 1 1 d D . .
H23D H 0.3083 0.8669 0.7053 0.527 Uiso 1 1 calc R U .
H23E H 0.2912 0.8844 0.7132 0.527 Uiso 1 1 calc R U .
H23F H 0.3024 0.9068 0.7013 0.527 Uiso 1 1 calc R U .
C24A C 0.3477(4) 0.8980(8) 0.7292(5) 0.293(17) Uiso 1 1 d D . .
H24D H 0.3598 0.9036 0.7425 0.44 Uiso 1 1 calc R U .
H24E H 0.3509 0.8756 0.7248 0.44 Uiso 1 1 calc R U .
H24F H 0.3471 0.9155 0.7194 0.44 Uiso 1 1 calc R U .
C25A C 0.3205(5) 0.9288(7) 0.7402(4) 0.282(16) Uiso 1 1 d D . .
H25D H 0.3337 0.9334 0.7529 0.422 Uiso 1 1 calc R U .
H25E H 0.3181 0.9482 0.731 0.422 Uiso 1 1 calc R U .
H25F H 0.307 0.9258 0.7428 0.422 Uiso 1 1 calc R U .
C26A C 0.2895(4) 0.7961(8) 0.7446(4) 0.172(14) Uiso 1 1 d D . .
C27A C 0.2622(4) 0.7863(5) 0.7281(3) 0.177(10) Uiso 1 1 d D . .
C28A C 0.2579(5) 0.8075(6) 0.7095(3) 0.258(14) Uiso 1 1 d D . .
H28D H 0.2687 0.8007 0.7039 0.387 Uiso 1 1 calc R U .
H28E H 0.2423 0.8035 0.6994 0.387 Uiso 1 1 calc R U .
H28F H 0.2599 0.8318 0.7131 0.387 Uiso 1 1 calc R U .
C29A C 0.2628(4) 0.7480(5) 0.7239(4) 0.241(13) Uiso 1 1 d D . .
H29D H 0.2729 0.744 0.7173 0.361 Uiso 1 1 calc R U .
H29E H 0.2684 0.7353 0.7367 0.361 Uiso 1 1 calc R U .
H29F H 0.2474 0.7401 0.7151 0.361 Uiso 1 1 calc R U .
C30A C 0.2468(4) 0.7938(6) 0.7384(4) 0.222(12) Uiso 1 1 d D . .
H30D H 0.2509 0.779 0.7502 0.332 Uiso 1 1 calc R U .
H30E H 0.2486 0.8179 0.7427 0.332 Uiso 1 1 calc R U .
H30F H 0.231 0.7896 0.729 0.332 Uiso 1 1 calc R U .
C31A C 0.3351(5) 0.7454(9) 0.7173(3) 0.161(16) Uiso 1 1 d D . .
C32A C 0.3274(4) 0.7459(6) 0.6919(4) 0.217(12) Uiso 1 1 d D . .
C33A C 0.3078(4) 0.7216(7) 0.6820(4) 0.271(15) Uiso 1 1 d D . .
H33D H 0.3126 0.6983 0.6873 0.407 Uiso 1 1 calc R U .
H33E H 0.2951 0.7288 0.6851 0.407 Uiso 1 1 calc R U .
H33F H 0.303 0.7217 0.6674 0.407 Uiso 1 1 calc R U .
C34A C 0.3490(4) 0.7342(7) 0.6895(4) 0.281(16) Uiso 1 1 d D . .
H34D H 0.3612 0.7509 0.6961 0.421 Uiso 1 1 calc R U .
H34E H 0.3538 0.7117 0.6958 0.421 Uiso 1 1 calc R U .
H34F H 0.3457 0.7328 0.6751 0.421 Uiso 1 1 calc R U .
C35A C 0.3219(5) 0.7824(6) 0.6849(4) 0.296(17) Uiso 1 1 d D . .
H35D H 0.3354 0.7967 0.6919 0.444 Uiso 1 1 calc R U .
H35E H 0.3174 0.7836 0.6703 0.444 Uiso 1 1 calc R U .
H35F H 0.3094 0.7907 0.688 0.444 Uiso 1 1 calc R U .
C36A C 0.3840(4) 0.7655(9) 0.7644(5) 0.166(16) Uiso 1 1 d D . .
C37A C 0.4118(5) 0.7760(7) 0.7733(4) 0.295(17) Uiso 1 1 d D . .
C38A C 0.4169(6) 0.8081(8) 0.7861(5) 0.40(3) Uiso 1 1 d D . .
H38D H 0.4074 0.8269 0.7781 0.599 Uiso 1 1 calc R U .
H38E H 0.4137 0.804 0.7979 0.599 Uiso 1 1 calc R U .
H38F H 0.433 0.8142 0.7906 0.599 Uiso 1 1 calc R U .
C39A C 0.4153(6) 0.7838(8) 0.7539(4) 0.34(2) Uiso 1 1 d D . .
H39D H 0.4058 0.8034 0.7468 0.506 Uiso 1 1 calc R U .
H39E H 0.4313 0.7892 0.7576 0.506 Uiso 1 1 calc R U .
H39F H 0.4109 0.7637 0.745 0.506 Uiso 1 1 calc R U .
C40A C 0.4259(5) 0.7461(7) 0.7847(5) 0.309(18) Uiso 1 1 d D . .
H40D H 0.4221 0.7259 0.7759 0.464 Uiso 1 1 calc R U .
H40E H 0.4421 0.7516 0.7892 0.464 Uiso 1 1 calc R U .
H40F H 0.4228 0.7413 0.7965 0.464 Uiso 1 1 calc R U .
O17A O 0.3717(4) 0.6656(6) 0.7474(3) 0.242(9) Uani 1 1 d D . .
O18A O 0.3916(3) 0.6338(5) 0.7766(3) 0.229(8) Uani 1 1 d D . .
C41A C 0.3872(6) 0.6459(8) 0.7596(4) 0.216(18) Uiso 1 1 d D . .
C42A C 0.4014(5) 0.6242(8) 0.7483(5) 0.51(4) Uiso 1 1 d D . .
C43A C 0.4265(5) 0.6302(12) 0.7605(6) 0.45(3) Uiso 1 1 d D . .
H43D H 0.4299 0.6547 0.7604 0.672 Uiso 1 1 calc R U .
H43E H 0.4309 0.6226 0.7745 0.672 Uiso 1 1 calc R U .
H43F H 0.4352 0.6172 0.7546 0.672 Uiso 1 1 calc R U .
C44A C 0.3931(8) 0.6397(11) 0.7269(5) 0.46(3) Uiso 1 1 d D . .
H44D H 0.398 0.6637 0.7279 0.697 Uiso 1 1 calc R U .
H44E H 0.3996 0.6267 0.7191 0.697 Uiso 1 1 calc R U .
H44F H 0.3765 0.6385 0.7201 0.697 Uiso 1 1 calc R U .
C45A C 0.3943(9) 0.5873(8) 0.7474(8) 0.52(4) Uiso 1 1 d D . .
H45D H 0.3779 0.5855 0.7393 0.786 Uiso 1 1 calc R U .
H45E H 0.4023 0.5735 0.7412 0.786 Uiso 1 1 calc R U .
H45F H 0.398 0.5789 0.7611 0.786 Uiso 1 1 calc R U .
C46A C 0.3307(5) 0.6405(9) 0.7564(5) 0.202(19) Uiso 1 1 d D . .
C47A C 0.3070(4) 0.6167(6) 0.7445(4) 0.241(13) Uiso 1 1 d D . .
C48A C 0.2888(5) 0.6392(8) 0.7295(4) 0.326(19) Uiso 1 1 d D . .
H48D H 0.2943 0.6486 0.7199 0.489 Uiso 1 1 calc R U .
H48E H 0.2751 0.6257 0.7223 0.489 Uiso 1 1 calc R U .
H48F H 0.2854 0.6581 0.7367 0.489 Uiso 1 1 calc R U .
C49A C 0.3133(6) 0.5880(8) 0.7328(5) 0.39(2) Uiso 1 1 d D . .
H49D H 0.3251 0.5732 0.7425 0.579 Uiso 1 1 calc R U .
H49E H 0.2998 0.5743 0.725 0.579 Uiso 1 1 calc R U .
H49F H 0.319 0.5985 0.7236 0.579 Uiso 1 1 calc R U .
C50A C 0.3021(5) 0.5996(7) 0.7609(4) 0.253(14) Uiso 1 1 d D . .
H50D H 0.3153 0.5859 0.7695 0.38 Uiso 1 1 calc R U .
H50E H 0.2991 0.6172 0.7691 0.38 Uiso 1 1 calc R U .
H50F H 0.2888 0.5848 0.7547 0.38 Uiso 1 1 calc R U .
C51A C 0.3755(7) 0.5762(8) 0.8136(6) 0.23(2) Uiso 1 1 d D . .
C52A C 0.3802(5) 0.5336(8) 0.8123(5) 0.33(2) Uiso 1 1 d D . .
C53A C 0.3948(8) 0.5277(12) 0.8010(7) 0.50(4) Uiso 1 1 d D . .
H53D H 0.4091 0.5401 0.8078 0.752 Uiso 1 1 calc R U .
H53E H 0.3979 0.5031 0.8009 0.752 Uiso 1 1 calc R U .
H53F H 0.3868 0.5359 0.7871 0.752 Uiso 1 1 calc R U .
C54A C 0.3926(8) 0.5225(11) 0.8348(5) 0.51(4) Uiso 1 1 d D . .
H54D H 0.4076 0.5335 0.8409 0.758 Uiso 1 1 calc R U .
H54E H 0.3836 0.5294 0.8421 0.758 Uiso 1 1 calc R U .
H54F H 0.3945 0.4975 0.8355 0.758 Uiso 1 1 calc R U .
C55A C 0.3574(6) 0.5160(11) 0.8036(7) 0.52(4) Uiso 1 1 d D . .
H55D H 0.3492 0.5214 0.8119 0.773 Uiso 1 1 calc R U .
H55E H 0.3485 0.524 0.7898 0.773 Uiso 1 1 calc R U .
H55F H 0.3596 0.4912 0.8036 0.773 Uiso 1 1 calc R U .
C56A C 0.4087(4) 0.6488(7) 0.8349(5) 0.159(13) Uiso 1 1 d D . .
C57A C 0.4370(4) 0.6548(6) 0.8486(3) 0.199(11) Uiso 1 1 d D . .
C58A C 0.4405(4) 0.6689(6) 0.8690(3) 0.224(12) Uiso 1 1 d D . .
H58D H 0.4346 0.6525 0.8758 0.335 Uiso 1 1 calc R U .
H58E H 0.4568 0.6724 0.8773 0.335 Uiso 1 1 calc R U .
H58F H 0.4325 0.6907 0.8673 0.335 Uiso 1 1 calc R U .
C59A C 0.4472(5) 0.6185(6) 0.8506(5) 0.325(19) Uiso 1 1 d D . .
H59D H 0.4415 0.604 0.8585 0.488 Uiso 1 1 calc R U .
H59E H 0.4428 0.6085 0.8372 0.488 Uiso 1 1 calc R U .
H59F H 0.4638 0.6198 0.8576 0.488 Uiso 1 1 calc R U .
C60A C 0.4455(5) 0.6778(7) 0.8365(4) 0.292(17) Uiso 1 1 d D . .
H60D H 0.4426 0.6669 0.8236 0.437 Uiso 1 1 calc R U .
H60E H 0.4376 0.6998 0.8341 0.437 Uiso 1 1 calc R U .
H60F H 0.4619 0.6815 0.8441 0.437 Uiso 1 1 calc R U .
C61A C 0.3767(5) 0.6208(8) 0.8807(4) 0.159(15) Uiso 1 1 d D . .
C62A C 0.3961(5) 0.5985(7) 0.9005(4) 0.41(3) Uiso 1 1 d D . .
C63A C 0.4012(6) 0.5647(7) 0.8933(5) 0.35(2) Uiso 1 1 d D . .
H63D H 0.3872 0.5512 0.8872 0.523 Uiso 1 1 calc R U .
H63E H 0.4073 0.5688 0.8833 0.523 Uiso 1 1 calc R U .
H63F H 0.4124 0.5521 0.9048 0.523 Uiso 1 1 calc R U .
C64A C 0.3840(5) 0.5920(7) 0.9147(4) 0.262(14) Uiso 1 1 d D . .
H64D H 0.3807 0.614 0.9193 0.393 Uiso 1 1 calc R U .
H64E H 0.3698 0.5796 0.9072 0.393 Uiso 1 1 calc R U .
H64F H 0.3939 0.5784 0.9263 0.393 Uiso 1 1 calc R U .
C65A C 0.4165(5) 0.6218(9) 0.9103(6) 0.41(3) Uiso 1 1 d D . .
H65D H 0.4118 0.6432 0.9146 0.622 Uiso 1 1 calc R U .
H65E H 0.428 0.6104 0.9222 0.622 Uiso 1 1 calc R U .
H65F H 0.4229 0.627 0.9006 0.622 Uiso 1 1 calc R U .
C66A C 0.3276(5) 0.7221(8) 0.8898(4) 0.139(15) Uiso 1 1 d D . .
C67A C 0.3151(4) 0.7130(6) 0.9055(4) 0.245(14) Uiso 1 1 d D . .
C68A C 0.3272(5) 0.6825(7) 0.9188(4) 0.282(16) Uiso 1 1 d D . .
H68D H 0.3262 0.6626 0.9102 0.424 Uiso 1 1 calc R U .
H68E H 0.3432 0.6883 0.9269 0.424 Uiso 1 1 calc R U .
H68F H 0.3199 0.677 0.9278 0.424 Uiso 1 1 calc R U .
C69A C 0.2903(4) 0.7032(9) 0.8904(5) 0.36(2) Uiso 1 1 d D . .
H69D H 0.2906 0.6818 0.8835 0.538 Uiso 1 1 calc R U .
H69E H 0.2809 0.7001 0.8979 0.538 Uiso 1 1 calc R U .
H69F H 0.2839 0.7215 0.8805 0.538 Uiso 1 1 calc R U .
C70A C 0.3150(5) 0.7459(7) 0.9163(4) 0.314(18) Uiso 1 1 d D . .
H70D H 0.3068 0.7637 0.9064 0.471 Uiso 1 1 calc R U .
H70E H 0.3074 0.7421 0.9253 0.471 Uiso 1 1 calc R U .
H70F H 0.3307 0.7534 0.9243 0.471 Uiso 1 1 calc R U .
C71A C 0.3197(6) 0.6402(7) 0.8374(5) 0.125(11) Uiso 1 1 d . . .
C72A C 0.2930(4) 0.6331(6) 0.8224(3) 0.118(7) Uiso 1 1 d . . .
C73A C 0.2856(4) 0.6061(6) 0.8080(3) 0.142(8) Uiso 1 1 d . . .
H73A H 0.2963 0.5909 0.8067 0.17 Uiso 1 1 calc R U .
C74A C 0.2615(4) 0.6018(6) 0.7953(3) 0.123(9) Uiso 1 1 d . . .
H74A H 0.2559 0.5839 0.7856 0.148 Uiso 1 1 calc R U .
C75A C 0.2530(4) 0.6514(6) 0.8110(4) 0.124(8) Uiso 1 1 d . . .
H75A H 0.2421 0.6668 0.8119 0.149 Uiso 1 1 calc R U .
C76A C 0.2776(4) 0.6543(5) 0.8236(3) 0.117(7) Uiso 1 1 d . . .
H76A H 0.2828 0.6723 0.8332 0.141 Uiso 1 1 calc R U .
C77A C 0.3848(9) 0.7501(11) 0.8848(6) 0.199(18) Uiso 1 1 d . . .
C78A C 0.4085(4) 0.7648(6) 0.8935(3) 0.101(6) Uiso 1 1 d . . .
C79A C 0.4100(3) 0.7986(6) 0.8929(3) 0.103(6) Uiso 1 1 d . . .
H79A H 0.397 0.8132 0.8877 0.124 Uiso 1 1 calc R U .
C80A C 0.4328(5) 0.8111(7) 0.9009(3) 0.133(9) Uiso 1 1 d . . .
H80A H 0.4357 0.835 0.9014 0.159 Uiso 1 1 calc R U .
C81A C 0.4470(4) 0.7533(7) 0.9067(3) 0.124(9) Uiso 1 1 d . . .
H81A H 0.4596 0.7381 0.9113 0.149 Uiso 1 1 calc R U .
C82A C 0.4243(4) 0.7400(6) 0.8988(3) 0.119(7) Uiso 1 1 d . . .
H82A H 0.4208 0.7162 0.8973 0.143 Uiso 1 1 calc R U .
N83A N 0.4503(3) 0.7879(6) 0.9077(2) 0.126(6) Uani 1 1 d . . .
N84A N 0.2475(3) 0.6246(5) 0.7981(2) 0.108(5) Uani 1 1 d . . .
C91A C 0.4081(4) 0.7757(6) 0.8382(3) 0.177(10) Uiso 1 1 d . . .
H91D H 0.4218 0.7716 0.8506 0.266 Uiso 1 1 calc R U .
H91E H 0.4117 0.7732 0.8265 0.266 Uiso 1 1 calc R U .
H91F H 0.4024 0.7989 0.8384 0.266 Uiso 1 1 calc R U .
C92A C 0.3902(5) 0.7500(7) 0.8367(4) 0.213(12) Uiso 1 1 d . . .
H92C H 0.3869 0.7523 0.8487 0.256 Uiso 1 1 calc R U .
H92D H 0.3961 0.7266 0.8367 0.256 Uiso 1 1 calc R U .
C93A C 0.3671(4) 0.7546(6) 0.8168(3) 0.159(9) Uiso 1 1 d . . .
H93C H 0.3621 0.7788 0.816 0.191 Uiso 1 1 calc R U .
H93D H 0.3702 0.75 0.8049 0.191 Uiso 1 1 calc R U .
N94A N 0.3475(3) 0.7311(5) 0.8159(3) 0.173(7) Uiso 1 1 d . . .
H94C H 0.3525 0.7092 0.817 0.208 Uiso 1 1 calc R U .
H94D H 0.3451 0.7355 0.8271 0.208 Uiso 1 1 calc R U .
C95A C 0.3243(4) 0.7323(6) 0.7979(4) 0.180(10) Uiso 1 1 d . . .
H95C H 0.3174 0.7551 0.7973 0.216 Uiso 1 1 calc R U .
H95D H 0.3264 0.7292 0.7853 0.216 Uiso 1 1 calc R U .
C96A C 0.3091(5) 0.7067(7) 0.7987(4) 0.202(11) Uiso 1 1 d . . .
H96C H 0.3091 0.7074 0.8123 0.243 Uiso 1 1 calc R U .
H96D H 0.315 0.684 0.7971 0.243 Uiso 1 1 calc R U .
C97A C 0.2835(5) 0.7100(7) 0.7822(4) 0.221(12) Uiso 1 1 d . . .
H97D H 0.2745 0.6913 0.7841 0.332 Uiso 1 1 calc R U .
H97E H 0.2773 0.7321 0.7839 0.332 Uiso 1 1 calc R U .
H97F H 0.2832 0.7087 0.7687 0.332 Uiso 1 1 calc R U .
C1B C 0.6166(6) 0.9846(8) 1.0684(5) 0.152(11) Uiso 1 1 d . . .
C2B C 0.6141(5) 1.0180(8) 1.0540(5) 0.276(16) Uiso 1 1 d D . .
C3B C 0.5975(5) 1.0395(8) 1.0587(5) 0.281(16) Uiso 1 1 d D . .
H3BA H 0.5846 1.0252 1.0576 0.421 Uiso 1 1 calc R U .
H3BB H 0.6051 1.0486 1.0724 0.421 Uiso 1 1 calc R U .
H3BC H 0.5921 1.0584 1.049 0.421 Uiso 1 1 calc R U .
C4B C 0.6029(5) 1.0012(8) 1.0325(5) 0.307(18) Uiso 1 1 d D . .
H4BA H 0.6142 0.9875 1.0302 0.46 Uiso 1 1 calc R U .
H4BB H 0.5903 0.9863 1.0317 0.46 Uiso 1 1 calc R U .
H4BC H 0.597 1.0191 1.0222 0.46 Uiso 1 1 calc R U .
C5B C 0.6344(5) 1.0392(8) 1.0555(5) 0.306(18) Uiso 1 1 d D . .
H5BA H 0.6449 1.0247 1.0524 0.459 Uiso 1 1 calc R U .
H5BB H 0.6292 1.0582 1.0458 0.459 Uiso 1 1 calc R U .
H5BC H 0.6422 1.0484 1.0692 0.459 Uiso 1 1 calc R U .
C6B C 0.6486(5) 0.9594(5) 1.1226(3) 0.124(9) Uiso 1 1 d D . .
C7B C 0.6604(4) 0.9798(5) 1.1449(3) 0.170(9) Uiso 1 1 d D . .
C8B C 0.6492(4) 0.9679(5) 1.1585(3) 0.182(10) Uiso 1 1 d D . .
H8BA H 0.6329 0.9727 1.1519 0.273 Uiso 1 1 calc R U .
H8BB H 0.6516 0.9432 1.1609 0.273 Uiso 1 1 calc R U .
H8BC H 0.656 0.9801 1.1714 0.273 Uiso 1 1 calc R U .
C9B C 0.6550(5) 1.0181(5) 1.1389(4) 0.275(15) Uiso 1 1 d D . .
H9BA H 0.6385 1.0217 1.1333 0.413 Uiso 1 1 calc R U .
H9BB H 0.6624 1.0326 1.1509 0.413 Uiso 1 1 calc R U .
H9BC H 0.6606 1.0242 1.1288 0.413 Uiso 1 1 calc R U .
C10B C 0.6855(4) 0.9736(7) 1.1536(4) 0.258(14) Uiso 1 1 d D . .
H10G H 0.6915 0.9818 1.1441 0.386 Uiso 1 1 calc R U .
H10H H 0.6929 0.9859 1.1664 0.386 Uiso 1 1 calc R U .
H10I H 0.6885 0.949 1.1559 0.386 Uiso 1 1 calc R U .
C11B C 0.7005(7) 0.9481(10) 1.0956(6) 0.24(2) Uiso 1 1 d D . .
C12B C 0.7195(5) 0.9792(8) 1.0985(5) 0.36(2) Uiso 1 1 d D . .
C13B C 0.7117(7) 1.0124(8) 1.1045(6) 0.40(3) Uiso 1 1 d D . .
H13G H 0.6966 1.0185 1.0942 0.597 Uiso 1 1 calc R U .
H13H H 0.7111 1.0094 1.1176 0.597 Uiso 1 1 calc R U .
H13I H 0.7225 1.0307 1.1055 0.597 Uiso 1 1 calc R U .
C14B C 0.7193(7) 0.9823(10) 1.0770(5) 0.38(2) Uiso 1 1 d D . .
H14G H 0.7042 0.9901 1.0674 0.563 Uiso 1 1 calc R U .
H14H H 0.7308 0.9988 1.0774 0.563 Uiso 1 1 calc R U .
H14I H 0.7225 0.9599 1.0728 0.563 Uiso 1 1 calc R U .
C15B C 0.7428(6) 0.9671(11) 1.1133(6) 0.48(3) Uiso 1 1 d D . .
H15G H 0.7466 0.9457 1.1084 0.714 Uiso 1 1 calc R U .
H15H H 0.7542 0.9846 1.1145 0.714 Uiso 1 1 calc R U .
H15I H 0.7427 0.9632 1.1265 0.714 Uiso 1 1 calc R U .
C16B C 0.6653(6) 0.8906(8) 1.0585(4) 0.211(15) Uiso 1 1 d D . .
C17B C 0.6610(4) 0.8836(6) 1.0341(4) 0.230(13) Uiso 1 1 d D . .
C18B C 0.6642(5) 0.8457(6) 1.0314(4) 0.250(14) Uiso 1 1 d D . .
H18G H 0.6531 0.8324 1.0344 0.374 Uiso 1 1 calc R U .
H18H H 0.6619 0.8414 1.0174 0.374 Uiso 1 1 calc R U .
H18I H 0.6796 0.8388 1.0406 0.374 Uiso 1 1 calc R U .
C19B C 0.6355(4) 0.8943(6) 1.0212(4) 0.236(13) Uiso 1 1 d D . .
H19G H 0.6254 0.8779 1.0235 0.354 Uiso 1 1 calc R U .
H19H H 0.6329 0.9173 1.0253 0.354 Uiso 1 1 calc R U .
H19I H 0.6324 0.8944 1.0068 0.354 Uiso 1 1 calc R U .
C20B C 0.6761(5) 0.9092(7) 1.0303(5) 0.290(16) Uiso 1 1 d D . .
H20G H 0.672 0.9324 1.0326 0.435 Uiso 1 1 calc R U .
H20H H 0.692 0.9046 1.0395 0.435 Uiso 1 1 calc R U .
H20I H 0.6743 0.9072 1.0163 0.435 Uiso 1 1 calc R U .
C21B C 0.7284(5) 0.8223(10) 1.0946(6) 0.189(18) Uiso 1 1 d D . .
C22B C 0.7516(5) 0.8210(8) 1.0891(5) 0.48(3) Uiso 1 1 d D . .
C23B C 0.7726(5) 0.8224(10) 1.1090(5) 0.41(3) Uiso 1 1 d D . .
H23G H 0.7731 0.8022 1.1171 0.608 Uiso 1 1 calc R U .
H23H H 0.7862 0.8228 1.1063 0.608 Uiso 1 1 calc R U .
H23I H 0.7722 0.8432 1.1164 0.608 Uiso 1 1 calc R U .
C24B C 0.7489(6) 0.7868(8) 1.0772(5) 0.34(2) Uiso 1 1 d D . .
H24G H 0.7502 0.7674 1.0862 0.507 Uiso 1 1 calc R U .
H24H H 0.7339 0.7863 1.0658 0.507 Uiso 1 1 calc R U .
H24I H 0.7607 0.7853 1.0723 0.507 Uiso 1 1 calc R U .
C25B C 0.7495(8) 0.8514(9) 1.0755(6) 0.49(3) Uiso 1 1 d D . .
H25G H 0.7356 0.8491 1.063 0.741 Uiso 1 1 calc R U .
H25H H 0.7487 0.8726 1.0825 0.741 Uiso 1 1 calc R U .
H25I H 0.7627 0.8522 1.0723 0.741 Uiso 1 1 calc R U .
C26B C 0.7192(5) 0.8385(9) 1.1392(4) 0.166(16) Uiso 1 1 d D . .
C27B C 0.7379(4) 0.8441(6) 1.1637(4) 0.234(13) Uiso 1 1 d D . .
C28B C 0.7327(5) 0.8777(6) 1.1711(4) 0.253(14) Uiso 1 1 d D . .
H28G H 0.7341 0.8964 1.1627 0.379 Uiso 1 1 calc R U .
H28H H 0.7171 0.8771 1.1702 0.379 Uiso 1 1 calc R U .
H28I H 0.7434 0.8813 1.1852 0.379 Uiso 1 1 calc R U .
C29B C 0.7617(4) 0.8449(7) 1.1627(4) 0.246(13) Uiso 1 1 d D . .
H29G H 0.7627 0.8655 1.1554 0.37 Uiso 1 1 calc R U .
H29H H 0.7738 0.8454 1.1764 0.37 Uiso 1 1 calc R U .
H29I H 0.7634 0.8245 1.1556 0.37 Uiso 1 1 calc R U .
C30B C 0.7365(5) 0.8125(6) 1.1749(4) 0.286(16) Uiso 1 1 d D . .
H30G H 0.7402 0.7923 1.1689 0.429 Uiso 1 1 calc R U .
H30H H 0.7474 0.8144 1.1891 0.429 Uiso 1 1 calc R U .
H30I H 0.7211 0.8102 1.1741 0.429 Uiso 1 1 calc R U .
C31B C 0.7114(6) 0.7124(9) 1.1267(6) 0.22(2) Uiso 1 1 d D . .
C32B C 0.7338(5) 0.6848(7) 1.1363(4) 0.269(15) Uiso 1 1 d D . .
C33B C 0.7554(5) 0.7051(8) 1.1458(5) 0.35(2) Uiso 1 1 d D . .
H33G H 0.7565 0.7207 1.1357 0.519 Uiso 1 1 calc R U .
H33H H 0.7552 0.7185 1.1571 0.519 Uiso 1 1 calc R U .
H33I H 0.7684 0.6895 1.1507 0.519 Uiso 1 1 calc R U .
C34B C 0.7322(5) 0.6649(7) 1.1171(4) 0.282(16) Uiso 1 1 d D . .
H34G H 0.7179 0.652 1.1113 0.422 Uiso 1 1 calc R U .
H34H H 0.7326 0.6813 1.107 0.422 Uiso 1 1 calc R U .
H34I H 0.745 0.6491 1.1208 0.422 Uiso 1 1 calc R U .
C35B C 0.7305(6) 0.6600(8) 1.1506(5) 0.35(2) Uiso 1 1 d D . .
H35G H 0.7162 0.6475 1.1435 0.53 Uiso 1 1 calc R U .
H35H H 0.7431 0.6437 1.1556 0.53 Uiso 1 1 calc R U .
H35I H 0.7299 0.6726 1.162 0.53 Uiso 1 1 calc R U .
C36B C 0.6668(7) 0.7389(9) 1.0759(4) 0.21(2) Uiso 1 1 d D . .
C37B C 0.6584(5) 0.7222(7) 1.0521(4) 0.302(18) Uiso 1 1 d D . .
C38B C 0.6350(5) 0.7070(8) 1.0458(5) 0.34(2) Uiso 1 1 d D . .
H38G H 0.6355 0.6895 1.0556 0.504 Uiso 1 1 calc R U .
H38H H 0.6243 0.7251 1.0452 0.504 Uiso 1 1 calc R U .
H38I H 0.6301 0.6964 1.0324 0.504 Uiso 1 1 calc R U .
C39B C 0.6767(5) 0.6936(7) 1.0558(5) 0.302(17) Uiso 1 1 d D . .
H39G H 0.6749 0.6757 1.0645 0.453 Uiso 1 1 calc R U .
H39H H 0.6747 0.6835 1.0428 0.453 Uiso 1 1 calc R U .
H39I H 0.6919 0.7036 1.0624 0.453 Uiso 1 1 calc R U .
C40B C 0.6612(5) 0.7496(7) 1.0388(5) 0.317(18) Uiso 1 1 d D . .
H40G H 0.677 0.7573 1.0445 0.475 Uiso 1 1 calc R U .
H40H H 0.6571 0.7403 1.0252 0.475 Uiso 1 1 calc R U .
H40I H 0.6512 0.769 1.038 0.475 Uiso 1 1 calc R U .
C41B C 0.6351(8) 0.6676(8) 1.1080(6) 0.221(17) Uiso 1 1 d D . .
C42B C 0.6338(6) 0.6270(8) 1.0995(5) 0.52(4) Uiso 1 1 d D . .
C43B C 0.6394(9) 0.6266(13) 1.0813(7) 0.57(4) Uiso 1 1 d D . .
H43G H 0.6281 0.6402 1.0704 0.855 Uiso 1 1 calc R U .
H43H H 0.6545 0.6363 1.085 0.855 Uiso 1 1 calc R U .
H43I H 0.639 0.6029 1.0767 0.855 Uiso 1 1 calc R U .
C44B C 0.6090(6) 0.6154(11) 1.0936(7) 0.43(3) Uiso 1 1 d D . .
H44G H 0.5987 0.6289 1.082 0.652 Uiso 1 1 calc R U .
H44H H 0.6075 0.5911 1.0899 0.652 Uiso 1 1 calc R U .
H44I H 0.6051 0.6189 1.105 0.652 Uiso 1 1 calc R U .
C45B C 0.6501(8) 0.6067(11) 1.1172(7) 0.53(4) Uiso 1 1 d D . .
H45G H 0.6454 0.6082 1.1284 0.801 Uiso 1 1 calc R U .
H45H H 0.6499 0.5827 1.1133 0.801 Uiso 1 1 calc R U .
H45I H 0.6654 0.6161 1.1216 0.801 Uiso 1 1 calc R U .
C46B C 0.6514(6) 0.7246(7) 1.1500(4) 0.170(13) Uiso 1 1 d D . .
C47B C 0.6604(5) 0.7259(7) 1.1753(4) 0.255(14) Uiso 1 1 d D . .
C48B C 0.6467(6) 0.7531(8) 1.1803(5) 0.35(2) Uiso 1 1 d D . .
H48G H 0.6305 0.7469 1.1741 0.518 Uiso 1 1 calc R U .
H48H H 0.6519 0.7545 1.195 0.518 Uiso 1 1 calc R U .
H48I H 0.6488 0.7754 1.1751 0.518 Uiso 1 1 calc R U .
C49B C 0.6546(6) 0.6900(7) 1.1807(5) 0.40(3) Uiso 1 1 d D . .
H49G H 0.6381 0.6866 1.1743 0.607 Uiso 1 1 calc R U .
H49H H 0.662 0.6725 1.1758 0.607 Uiso 1 1 calc R U .
H49I H 0.6601 0.6881 1.1954 0.607 Uiso 1 1 calc R U .
C50B C 0.6857(4) 0.7338(8) 1.1845(5) 0.316(18) Uiso 1 1 d D . .
H50G H 0.6937 0.7157 1.1808 0.475 Uiso 1 1 calc R U .
H50H H 0.6882 0.7559 1.1793 0.475 Uiso 1 1 calc R U .
H50I H 0.6913 0.735 1.1992 0.475 Uiso 1 1 calc R U .
C51B C 0.5742(7) 0.7196(11) 1.1282(6) 0.215(19) Uiso 1 1 d D . .
C52B C 0.5613(5) 0.6896(8) 1.1362(5) 0.37(2) Uiso 1 1 d D . .
C53B C 0.5784(7) 0.6724(12) 1.1550(6) 0.52(4) Uiso 1 1 d D . .
H53G H 0.5903 0.6618 1.1519 0.786 Uiso 1 1 calc R U .
H53H H 0.5852 0.6895 1.1657 0.786 Uiso 1 1 calc R U .
H53I H 0.5708 0.6547 1.1594 0.786 Uiso 1 1 calc R U .
C54B C 0.5521(8) 0.6641(10) 1.1182(6) 0.48(3) Uiso 1 1 d D . .
H54G H 0.565 0.6535 1.1165 0.726 Uiso 1 1 calc R U .
H54H H 0.5431 0.6463 1.1208 0.726 Uiso 1 1 calc R U .
H54I H 0.5426 0.6765 1.1058 0.726 Uiso 1 1 calc R U .
C55B C 0.5422(6) 0.7067(11) 1.1394(7) 0.44(3) Uiso 1 1 d D . .
H55G H 0.5317 0.7174 1.1267 0.654 Uiso 1 1 calc R U .
H55H H 0.534 0.6896 1.1436 0.654 Uiso 1 1 calc R U .
H55I H 0.5485 0.7243 1.1499 0.654 Uiso 1 1 calc R U .
O23B O 0.5869(3) 0.7339(7) 1.0841(3) 0.300(14) Uani 1 1 d D . .
O24B O 0.5585(2) 0.7646(5) 1.0889(3) 0.224(9) Uani 1 1 d D . .
C56B C 0.5670(4) 0.7449(9) 1.0804(4) 0.247(19) Uiso 1 1 d D . .
C57B C 0.5506(5) 0.7410(8) 1.0552(4) 0.43(3) Uiso 1 1 d D . .
C58B C 0.5513(7) 0.7038(8) 1.0494(6) 0.41(3) Uiso 1 1 d D . .
H58G H 0.567 0.6972 1.0528 0.613 Uiso 1 1 calc R U .
H58H H 0.545 0.6893 1.0568 0.613 Uiso 1 1 calc R U .
H58I H 0.5422 0.701 1.0349 0.613 Uiso 1 1 calc R U .
C59B C 0.5624(8) 0.7639(12) 1.0448(6) 0.58(4) Uiso 1 1 d D . .
H59G H 0.5774 0.7543 1.0474 0.868 Uiso 1 1 calc R U .
H59H H 0.5531 0.7645 1.0302 0.868 Uiso 1 1 calc R U .
H59I H 0.5643 0.7872 1.0503 0.868 Uiso 1 1 calc R U .
C60B C 0.5277(5) 0.7559(10) 1.0511(6) 0.43(3) Uiso 1 1 d D . .
H60G H 0.5294 0.7799 1.0554 0.649 Uiso 1 1 calc R U .
H60H H 0.5179 0.7546 1.0365 0.649 Uiso 1 1 calc R U .
H60I H 0.5207 0.7429 1.0585 0.649 Uiso 1 1 calc R U .
C61B C 0.5307(4) 0.8319(9) 1.1054(5) 0.19(2) Uiso 1 1 d D . .
C62B C 0.5028(4) 0.8288(6) 1.1008(4) 0.233(13) Uiso 1 1 d D . .
C63B C 0.5000(6) 0.8029(8) 1.1149(5) 0.39(2) Uiso 1 1 d D . .
H63G H 0.5054 0.7805 1.1127 0.579 Uiso 1 1 calc R U .
H63H H 0.5087 0.8101 1.1289 0.579 Uiso 1 1 calc R U .
H63I H 0.4838 0.8011 1.1121 0.579 Uiso 1 1 calc R U .
C64B C 0.4917(5) 0.8173(8) 1.0785(4) 0.327(19) Uiso 1 1 d D . .
H64G H 0.4941 0.835 1.07 0.491 Uiso 1 1 calc R U .
H64H H 0.4987 0.7958 1.077 0.491 Uiso 1 1 calc R U .
H64I H 0.4754 0.8139 1.0743 0.491 Uiso 1 1 calc R U .
C65B C 0.4947(5) 0.8642(6) 1.1032(4) 0.269(15) Uiso 1 1 d D . .
H65G H 0.497 0.88 1.0938 0.404 Uiso 1 1 calc R U .
H65H H 0.4786 0.8632 1.1003 0.404 Uiso 1 1 calc R U .
H65I H 0.5034 0.8722 1.1171 0.404 Uiso 1 1 calc R U .
C66B C 0.5667(5) 0.9543(7) 1.1048(5) 0.171(17) Uiso 1 1 d D . .
C67B C 0.5581(4) 0.9908(7) 1.1121(4) 0.34(2) Uiso 1 1 d D . .
C68B C 0.5744(5) 0.9977(8) 1.1339(4) 0.299(17) Uiso 1 1 d D . .
H68G H 0.5747 0.9779 1.1423 0.449 Uiso 1 1 calc R U .
H68H H 0.5897 1.0017 1.1347 0.449 Uiso 1 1 calc R U .
H68I H 0.5694 1.018 1.1389 0.449 Uiso 1 1 calc R U .
C69B C 0.5339(4) 0.9819(7) 1.1108(4) 0.247(14) Uiso 1 1 d D . .
H69G H 0.5352 0.9635 1.1204 0.371 Uiso 1 1 calc R U .
H69H H 0.5273 1.0023 1.1142 0.371 Uiso 1 1 calc R U .
H69I H 0.524 0.9744 1.0971 0.371 Uiso 1 1 calc R U .
C70B C 0.5557(6) 1.0192(7) 1.0973(5) 0.34(2) Uiso 1 1 d D . .
H70G H 0.5449 1.0122 1.0837 0.511 Uiso 1 1 calc R U .
H70H H 0.5502 1.04 1.1013 0.511 Uiso 1 1 calc R U .
H70I H 0.5705 1.0237 1.0971 0.511 Uiso 1 1 calc R U .
C71B C 0.5914(5) 0.8485(8) 1.1474(5) 0.124(11) Uiso 1 1 d . . .
C72B C 0.6076(4) 0.8560(6) 1.1697(4) 0.106(7) Uiso 1 1 d . . .
C73B C 0.6163(3) 0.8874(6) 1.1739(3) 0.118(7) Uiso 1 1 d . . .
H73B H 0.6126 0.9042 1.1636 0.141 Uiso 1 1 calc R U .
C74B C 0.6320(4) 0.8956(7) 1.1954(4) 0.135(8) Uiso 1 1 d . . .
H74B H 0.6381 0.9178 1.1997 0.162 Uiso 1 1 calc R U .
C75B C 0.6287(4) 0.8363(7) 1.2053(4) 0.126(9) Uiso 1 1 d . . .
H75B H 0.6328 0.8194 1.2156 0.151 Uiso 1 1 calc R U .
C76B C 0.6123(3) 0.8292(6) 1.1839(3) 0.127(7) Uiso 1 1 d . . .
H76B H 0.6053 0.8074 1.1801 0.152 Uiso 1 1 calc R U .
C77B C 0.5658(7) 0.8957(8) 1.0640(5) 0.155(15) Uiso 1 1 d D . .
C78B C 0.5549(5) 0.8774(7) 1.0415(4) 0.164(9) Uiso 1 1 d D . .
C79B C 0.5331(5) 0.8607(6) 1.0314(4) 0.167(9) Uiso 1 1 d . . .
H79B H 0.5232 0.8585 1.038 0.201 Uiso 1 1 calc R U .
C80B C 0.5264(4) 0.8471(5) 1.0106(4) 0.129(8) Uiso 1 1 d . . .
H80B H 0.5123 0.8354 1.0044 0.155 Uiso 1 1 calc R U .
C81B C 0.5595(5) 0.8689(6) 1.0090(4) 0.146(9) Uiso 1 1 d . . .
H81B H 0.5683 0.8722 1.0015 0.175 Uiso 1 1 calc R U .
C82B C 0.5675(4) 0.8831(5) 1.0292(4) 0.138(8) Uiso 1 1 d . . .
H82B H 0.581 0.8963 1.0345 0.166 Uiso 1 1 calc R U .
N83B N 0.6369(3) 0.8676(5) 1.2087(2) 0.110(5) Uani 1 1 d . . .
N84B N 0.5390(3) 0.8504(6) 1.0003(2) 0.177(9) Uani 1 1 d . . .
C91B C 0.6663(4) 0.8538(6) 1.1645(4) 0.180(10) Uiso 1 1 d . . .
H91G H 0.6625 0.8584 1.176 0.269 Uiso 1 1 calc R U .
H91H H 0.6762 0.8337 1.1675 0.269 Uiso 1 1 calc R U .
H91I H 0.6741 0.8737 1.1622 0.269 Uiso 1 1 calc R U .
C92B C 0.6435(4) 0.8468(6) 1.1448(4) 0.170(9) Uiso 1 1 d . . .
H92E H 0.6355 0.827 1.1472 0.204 Uiso 1 1 calc R U .
H92F H 0.6334 0.867 1.142 0.204 Uiso 1 1 calc R U .
C93B C 0.6484(4) 0.8393(5) 1.1261(3) 0.148(8) Uiso 1 1 d . . .
H93E H 0.6562 0.8592 1.1235 0.178 Uiso 1 1 calc R U .
H93F H 0.6586 0.8192 1.1289 0.178 Uiso 1 1 calc R U .
N94B N 0.6269(3) 0.8323(5) 1.1077(3) 0.169(7) Uiso 1 1 d . . .
H94E H 0.617 0.8499 1.1058 0.203 Uiso 1 1 calc R U .
H94F H 0.6204 0.8129 1.1097 0.203 Uiso 1 1 calc R U .
C95B C 0.6309(4) 0.8279(6) 1.0883(4) 0.188(10) Uiso 1 1 d . . .
H95E H 0.6368 0.8493 1.085 0.225 Uiso 1 1 calc R U .
H95F H 0.6418 0.8091 1.09 0.225 Uiso 1 1 calc R U .
C96B C 0.6072(5) 0.8191(7) 1.0715(4) 0.206(11) Uiso 1 1 d . . .
H96E H 0.5965 0.8381 1.0697 0.247 Uiso 1 1 calc R U .
H96F H 0.6011 0.7981 1.0751 0.247 Uiso 1 1 calc R U .
C97B C 0.6107(5) 0.8129(7) 1.0505(4) 0.242(13) Uiso 1 1 d . . .
H97G H 0.5961 0.8072 1.0395 0.364 Uiso 1 1 calc R U .
H97H H 0.6168 0.8338 1.0472 0.364 Uiso 1 1 calc R U .
H97I H 0.6214 0.7939 1.0525 0.364 Uiso 1 1 calc R U .
C1C C 0.5429(4) 0.9012(5) 0.9539(4) 0.131(9) Uiso 1 1 d D . .
C2C C 0.5463(4) 0.9440(6) 0.9553(4) 0.288(17) Uiso 1 1 d D . .
C3C C 0.5245(5) 0.9613(7) 0.9408(4) 0.319(19) Uiso 1 1 d D . .
H3CA H 0.5121 0.9553 0.9445 0.479 Uiso 1 1 calc R U .
H3CB H 0.5266 0.9862 0.9415 0.479 Uiso 1 1 calc R U .
H3CC H 0.5208 0.9534 0.927 0.479 Uiso 1 1 calc R U .
C4C C 0.5522(5) 0.9508(7) 0.9782(4) 0.284(16) Uiso 1 1 d D . .
H4CA H 0.5392 0.9446 0.981 0.426 Uiso 1 1 calc R U .
H4CB H 0.5654 0.9368 0.9866 0.426 Uiso 1 1 calc R U .
H4CC H 0.5558 0.9751 0.9813 0.426 Uiso 1 1 calc R U .
C5C C 0.5655(4) 0.9528(7) 0.9498(4) 0.274(15) Uiso 1 1 d D . .
H5CA H 0.5794 0.9416 0.9592 0.411 Uiso 1 1 calc R U .
H5CB H 0.5618 0.9449 0.936 0.411 Uiso 1 1 calc R U .
H5CC H 0.5677 0.9778 0.9505 0.411 Uiso 1 1 calc R U .
O3C O 0.5645(2) 0.8189(4) 0.94680(19) 0.154(6) Uani 1 1 d D . .
O4C O 0.5552(3) 0.8152(4) 0.97518(18) 0.182(7) Uani 1 1 d D U .
C6C C 0.5662(3) 0.8097(5) 0.9644(3) 0.136(9) Uiso 1 1 d D . .
C7C C 0.5880(4) 0.7820(6) 0.9739(3) 0.236(13) Uiso 1 1 d D . .
C8C C 0.5925(5) 0.7732(8) 0.9957(4) 0.34(2) Uiso 1 1 d D . .
H8CA H 0.5957 0.7943 1.0037 0.511 Uiso 1 1 calc R U .
H8CB H 0.579 0.762 0.9959 0.511 Uiso 1 1 calc R U .
H8CC H 0.6055 0.7578 1.0014 0.511 Uiso 1 1 calc R U .
C9C C 0.6089(4) 0.7992(8) 0.9724(5) 0.309(18) Uiso 1 1 d D . .
H9CA H 0.6128 0.8203 0.9805 0.463 Uiso 1 1 calc R U .
H9CB H 0.6218 0.7834 0.9776 0.463 Uiso 1 1 calc R U .
H9CC H 0.6052 0.8047 0.9583 0.463 Uiso 1 1 calc R U .
C10C C 0.5830(6) 0.7499(7) 0.9612(5) 0.35(2) Uiso 1 1 d D . .
H10J H 0.5802 0.756 0.9473 0.519 Uiso 1 1 calc R U .
H10K H 0.5961 0.7344 0.9668 0.519 Uiso 1 1 calc R U .
H10L H 0.5696 0.7386 0.9613 0.519 Uiso 1 1 calc R U .
C11C C 0.4801(6) 0.8612(7) 0.9531(6) 0.160(13) Uiso 1 1 d D . .
C12C C 0.4619(5) 0.8919(8) 0.9534(5) 0.38(2) Uiso 1 1 d D . .
C13C C 0.4691(8) 0.9252(8) 0.9474(7) 0.47(3) Uiso 1 1 d D . .
H13J H 0.4846 0.9309 0.9571 0.702 Uiso 1 1 calc R U .
H13K H 0.4688 0.9227 0.9339 0.702 Uiso 1 1 calc R U .
H13L H 0.4587 0.9435 0.9472 0.702 Uiso 1 1 calc R U .
C14C C 0.4654(7) 0.8919(10) 0.9759(5) 0.41(3) Uiso 1 1 d D . .
H14J H 0.4605 0.8698 0.9791 0.622 Uiso 1 1 calc R U .
H14K H 0.4815 0.8955 0.9847 0.622 Uiso 1 1 calc R U .
H14L H 0.4564 0.9104 0.978 0.622 Uiso 1 1 calc R U .
C15C C 0.4382(6) 0.8801(13) 0.9395(7) 0.58(5) Uiso 1 1 d D . .
H15J H 0.4349 0.8585 0.9445 0.875 Uiso 1 1 calc R U .
H15K H 0.4272 0.8976 0.9392 0.875 Uiso 1 1 calc R U .
H15L H 0.4373 0.8768 0.9259 0.875 Uiso 1 1 calc R U .
C16C C 0.5019(5) 0.7704(6) 0.9623(5) 0.145(10) Uiso 1 1 d D . .
C17C C 0.5020(5) 0.7325(7) 0.9733(4) 0.308(18) Uiso 1 1 d D . .
C18C C 0.5260(5) 0.7194(9) 0.9826(6) 0.44(3) Uiso 1 1 d D . .
H18J H 0.5357 0.7359 0.9927 0.655 Uiso 1 1 calc R U .
H18K H 0.5265 0.6973 0.9891 0.655 Uiso 1 1 calc R U .
H18L H 0.5315 0.7165 0.972 0.655 Uiso 1 1 calc R U .
C19C C 0.4935(6) 0.7405(9) 0.9901(5) 0.37(2) Uiso 1 1 d D . .
H19J H 0.4779 0.749 0.9838 0.562 Uiso 1 1 calc R U .
H19K H 0.4941 0.7196 0.9977 0.562 Uiso 1 1 calc R U .
H19L H 0.5034 0.758 0.9993 0.562 Uiso 1 1 calc R U .
C20C C 0.4857(6) 0.7088(8) 0.9575(5) 0.37(2) Uiso 1 1 d D . .
H20J H 0.4704 0.7187 0.9521 0.559 Uiso 1 1 calc R U .
H20K H 0.4906 0.7057 0.9466 0.559 Uiso 1 1 calc R U .
H20L H 0.4856 0.6865 0.9637 0.559 Uiso 1 1 calc R U .
C21C C 0.4882(5) 0.8589(6) 0.8928(3) 0.135(10) Uiso 1 1 d D . .
C22C C 0.4730(4) 0.8787(5) 0.8708(3) 0.182(10) Uiso 1 1 d D . .
C23C C 0.4573(4) 0.9050(6) 0.8732(4) 0.244(13) Uiso 1 1 d D . .
H23J H 0.4469 0.8939 0.8779 0.366 Uiso 1 1 calc R U .
H23K H 0.4663 0.9224 0.883 0.366 Uiso 1 1 calc R U .
H23L H 0.4485 0.916 0.8601 0.366 Uiso 1 1 calc R U .
C24C C 0.4597(4) 0.8495(6) 0.8558(4) 0.263(15) Uiso 1 1 d D . .
H24J H 0.4706 0.833 0.8548 0.395 Uiso 1 1 calc R U .
H24K H 0.4497 0.8379 0.8608 0.395 Uiso 1 1 calc R U .
H24L H 0.4506 0.8594 0.8425 0.395 Uiso 1 1 calc R U .
C25C C 0.4896(4) 0.8942(7) 0.8635(4) 0.266(15) Uiso 1 1 d D . .
H25J H 0.4994 0.8761 0.8622 0.399 Uiso 1 1 calc R U .
H25K H 0.4812 0.905 0.8503 0.399 Uiso 1 1 calc R U .
H25L H 0.499 0.9114 0.8732 0.399 Uiso 1 1 calc R U .
C26C C 0.5151(6) 0.7709(6) 0.9064(3) 0.141(11) Uiso 1 1 d D . .
C27C C 0.5149(4) 0.7357(6) 0.8929(4) 0.252(14) Uiso 1 1 d D . .
C28C C 0.5061(6) 0.7045(7) 0.8995(5) 0.34(2) Uiso 1 1 d D . .
H28J H 0.4905 0.7086 0.8977 0.51 Uiso 1 1 calc R U .
H28K H 0.5064 0.6848 0.8912 0.51 Uiso 1 1 calc R U .
H28L H 0.5158 0.6997 0.9137 0.51 Uiso 1 1 calc R U .
C29C C 0.4991(5) 0.7456(8) 0.8708(4) 0.324(19) Uiso 1 1 d D . .
H29J H 0.5052 0.766 0.8669 0.485 Uiso 1 1 calc R U .
H29K H 0.4983 0.7266 0.8618 0.485 Uiso 1 1 calc R U .
H29L H 0.4839 0.7506 0.8698 0.485 Uiso 1 1 calc R U .
C30C C 0.5390(4) 0.7318(8) 0.8950(5) 0.34(2) Uiso 1 1 d D . .
H30J H 0.5437 0.7529 0.8905 0.517 Uiso 1 1 calc R U .
H30K H 0.5492 0.7274 0.9092 0.517 Uiso 1 1 calc R U .
H30L H 0.5398 0.7125 0.8867 0.517 Uiso 1 1 calc R U .
C1D C 0.6271(4) 1.1300(7) 0.7622(5) 0.122(10) Uiso 1 1 d D . .
C2D C 0.6069(5) 1.1584(7) 0.7606(4) 0.305(18) Uiso 1 1 d D . .
C3D C 0.6168(7) 1.1945(7) 0.7637(6) 0.44(3) Uiso 1 1 d D . .
H3DA H 0.6218 1.1997 0.753 0.662 Uiso 1 1 calc R U .
H3DB H 0.6051 1.2111 0.763 0.662 Uiso 1 1 calc R U .
H3DC H 0.6298 1.1961 0.7769 0.662 Uiso 1 1 calc R U .
C4D C 0.5876(6) 1.1533(10) 0.7392(5) 0.43(3) Uiso 1 1 d D . .
H4DA H 0.5929 1.1605 0.729 0.644 Uiso 1 1 calc R U .
H4DB H 0.5832 1.1291 0.7372 0.644 Uiso 1 1 calc R U .
H4DC H 0.5744 1.1672 0.7378 0.644 Uiso 1 1 calc R U .
C5D C 0.5985(6) 1.1473(8) 0.7762(5) 0.34(2) Uiso 1 1 d D . .
H5DA H 0.5925 1.1239 0.7732 0.505 Uiso 1 1 calc R U .
H5DB H 0.6111 1.1478 0.7897 0.505 Uiso 1 1 calc R U .
H5DC H 0.5865 1.1629 0.7758 0.505 Uiso 1 1 calc R U .
C6D C 0.6391(4) 1.0466(6) 0.7437(5) 0.136(10) Uiso 1 1 d D . .
C7D C 0.6248(5) 1.0131(7) 0.7290(4) 0.314(18) Uiso 1 1 d D . .
C8D C 0.6228(5) 0.9846(7) 0.7424(4) 0.272(15) Uiso 1 1 d D . .
H8DA H 0.6148 0.9932 0.7502 0.408 Uiso 1 1 calc R U .
H8DB H 0.6144 0.9654 0.7339 0.408 Uiso 1 1 calc R U .
H8DC H 0.638 0.9769 0.7516 0.408 Uiso 1 1 calc R U .
C9D C 0.6014(6) 1.0286(12) 0.7150(7) 0.59(5) Uiso 1 1 d D . .
H9DA H 0.5933 1.0355 0.7231 0.885 Uiso 1 1 calc R U .
H9DB H 0.6037 1.0486 0.708 0.885 Uiso 1 1 calc R U .
H9DC H 0.5925 1.0113 0.7051 0.885 Uiso 1 1 calc R U .
C10D C 0.6369(8) 1.0027(11) 0.7163(6) 0.50(4) Uiso 1 1 d D . .
H10M H 0.6376 1.0222 0.7081 0.754 Uiso 1 1 calc R U .
H10N H 0.6524 0.9953 0.725 0.754 Uiso 1 1 calc R U .
H10O H 0.6287 0.9837 0.7074 0.754 Uiso 1 1 calc R U .
O6D O 0.7056(2) 1.1639(4) 0.7716(2) 0.139(5) Uani 1 1 d D . .
O7D O 0.6818(3) 1.0965(4) 0.73105(17) 0.141(5) Uani 1 1 d . . .
C11D C 0.6900(4) 1.1774(5) 0.7556(4) 0.144(11) Uiso 1 1 d D . .
C12D C 0.6905(5) 1.2204(6) 0.7577(4) 0.31 Uiso 1 1 d D U .
C13D C 0.6739(5) 1.2363(7) 0.7381(4) 0.296(17) Uiso 1 1 d D . .
H13M H 0.6779 1.2297 0.7271 0.443 Uiso 1 1 calc R U .
H13N H 0.6585 1.2283 0.7351 0.443 Uiso 1 1 calc R U .
H13O H 0.6744 1.2614 0.7394 0.443 Uiso 1 1 calc R U .
C14D C 0.7157(4) 1.2306(7) 0.7633(4) 0.262(14) Uiso 1 1 d D . .
H14M H 0.7255 1.2195 0.776 0.393 Uiso 1 1 calc R U .
H14N H 0.72 1.2232 0.7526 0.393 Uiso 1 1 calc R U .
H14O H 0.7173 1.2555 0.7649 0.393 Uiso 1 1 calc R U .
C15D C 0.6852(8) 1.2297(11) 0.7757(6) 0.59(5) Uiso 1 1 d D . .
H15M H 0.6964 1.2188 0.788 0.89 Uiso 1 1 calc R U .
H15N H 0.6859 1.2546 0.7775 0.89 Uiso 1 1 calc R U .
H15O H 0.67 1.2215 0.7732 0.89 Uiso 1 1 calc R U .
C16D C 0.7037(6) 1.0901(6) 0.7417(5) 0.139(10) Uiso 1 1 d D . .
C17D C 0.7125(5) 1.0686(7) 0.7261(4) 0.268(15) Uiso 1 1 d D . .
C18D C 0.6954(7) 1.0412(9) 0.7147(6) 0.49(3) Uiso 1 1 d D . .
H18M H 0.6805 1.0517 0.707 0.732 Uiso 1 1 calc R U .
H18N H 0.7004 1.0294 0.7053 0.732 Uiso 1 1 calc R U .
H18O H 0.6943 1.0246 0.7243 0.732 Uiso 1 1 calc R U .
C19D C 0.7132(6) 1.0967(9) 0.7114(5) 0.38(2) Uiso 1 1 d D . .
H19M H 0.6978 1.1055 0.7036 0.565 Uiso 1 1 calc R U .
H19N H 0.7231 1.1155 0.7192 0.565 Uiso 1 1 calc R U .
H19O H 0.7191 1.087 0.7022 0.565 Uiso 1 1 calc R U .
C20D C 0.7360(5) 1.0545(9) 0.7383(5) 0.36(2) Uiso 1 1 d D . .
H20M H 0.7463 1.0734 0.7453 0.537 Uiso 1 1 calc R U .
H20N H 0.7354 1.0381 0.7482 0.537 Uiso 1 1 calc R U .
H20O H 0.7415 1.0429 0.7293 0.537 Uiso 1 1 calc R U .
C21D C 0.6953(6) 1.1307(8) 0.8153(4) 0.179(14) Uiso 1 1 d D . .
C22D C 0.6995(4) 1.1505(6) 0.8373(4) 0.273(15) Uiso 1 1 d D . .
C23D C 0.6781(4) 1.1701(7) 0.8342(4) 0.266(15) Uiso 1 1 d D . .
H23M H 0.6653 1.1541 0.8304 0.399 Uiso 1 1 calc R U .
H23N H 0.6802 1.1819 0.8467 0.399 Uiso 1 1 calc R U .
H23O H 0.6749 1.187 0.8234 0.399 Uiso 1 1 calc R U .
C24D C 0.7043(6) 1.1199(8) 0.8526(5) 0.36(2) Uiso 1 1 d D . .
H24M H 0.6905 1.106 0.8487 0.533 Uiso 1 1 calc R U .
H24N H 0.7166 1.1057 0.8523 0.533 Uiso 1 1 calc R U .
H24O H 0.7087 1.129 0.8663 0.533 Uiso 1 1 calc R U .
C25D C 0.7208(4) 1.1720(7) 0.8433(4) 0.283(16) Uiso 1 1 d D . .
H25M H 0.7336 1.1572 0.8449 0.424 Uiso 1 1 calc R U .
H25N H 0.7185 1.189 0.8327 0.424 Uiso 1 1 calc R U .
H25O H 0.7239 1.1839 0.856 0.424 Uiso 1 1 calc R U .
C26D C 0.7083(5) 1.0425(7) 0.7991(4) 0.153(12) Uiso 1 1 d D . .
C27D C 0.7225(5) 1.0136(7) 0.8171(4) 0.37(2) Uiso 1 1 d D . .
C28D C 0.7114(5) 0.9793(7) 0.8109(5) 0.289(16) Uiso 1 1 d D . .
H28M H 0.6954 0.981 0.8085 0.434 Uiso 1 1 calc R U .
H28N H 0.7124 0.9718 0.7985 0.434 Uiso 1 1 calc R U .
H28O H 0.7191 0.9626 0.8217 0.434 Uiso 1 1 calc R U .
C29D C 0.7192(8) 1.0265(11) 0.8362(5) 0.52(4) Uiso 1 1 d D . .
H29M H 0.7264 1.049 0.8403 0.785 Uiso 1 1 calc R U .
H29N H 0.703 1.0284 0.8328 0.785 Uiso 1 1 calc R U .
H29O H 0.7262 1.0101 0.8473 0.785 Uiso 1 1 calc R U .
C30D C 0.7473(4) 1.0171(8) 0.8215(5) 0.322(19) Uiso 1 1 d D . .
H30M H 0.7522 1.0409 0.8253 0.484 Uiso 1 1 calc R U .
H30N H 0.7563 1.0018 0.8327 0.484 Uiso 1 1 calc R U .
H30O H 0.7496 1.011 0.8095 0.484 Uiso 1 1 calc R U .
Cr1 Cr 0.63716(6) 0.87627(11) 0.86921(5) 0.1183(13) Uani 1 1 d . . .
Cr2 Cr 0.68825(6) 0.88510(12) 0.91167(5) 0.1294(14) Uani 1 1 d . . .
Cr3 Cr 0.70630(6) 0.93814(12) 0.95327(5) 0.1482(16) Uani 1 1 d . . .
Cr4 Cr 0.69270(7) 1.02141(14) 0.96153(6) 0.1689(18) Uani 1 1 d . . .
Cr5 Cr 0.64657(7) 1.07561(12) 0.93675(6) 0.1539(16) Uani 1 1 d . . .
Cr6 Cr 0.60071(7) 1.07444(12) 0.89037(7) 0.1634(17) Uani 1 1 d . . .
Cr7 Cr 0.57726(6) 1.01367(11) 0.85224(5) 0.1315(14) Uani 1 1 d . . .
Cr1A Cr 0.33220(6) 0.77034(14) 0.86274(6) 0.1463(17) Uani 1 1 d . . .
Cr2A Cr 0.32123(8) 0.83601(13) 0.82702(6) 0.1625(17) Uani 1 1 d . . .
Cr3A Cr 0.31808(8) 0.83900(13) 0.77869(6) 0.1582(17) Uani 1 1 d . . .
Cr4A Cr 0.33807(7) 0.78692(16) 0.75113(6) 0.1820(19) Uani 1 1 d . . .
Cr5A Cr 0.35496(9) 0.70346(15) 0.75461(7) 0.190(2) Uani 1 1 d . . .
Cr6A Cr 0.37445(8) 0.64339(17) 0.79316(7) 0.1801(18) Uani 1 1 d . . .
Cr7A Cr 0.36590(6) 0.63178(16) 0.83690(7) 0.1595(17) Uani 1 1 d . . .
Cr1B Cr 0.60301(6) 0.93400(14) 1.09248(6) 0.1574(19) Uani 1 1 d . . .
Cr2B Cr 0.65401(10) 0.93073(16) 1.08742(7) 0.194(2) Uani 1 1 d . . .
Cr3B Cr 0.69855(10) 0.8735(2) 1.10071(7) 0.208(3) Uani 1 1 d . U .
Cr4B Cr 0.69962(9) 0.78560(17) 1.10703(8) 0.222(2) Uani 1 1 d . . .
Cr5B Cr 0.66436(10) 0.7274(2) 1.11522(8) 0.206(2) Uani 1 1 d . . .
Cr6B Cr 0.60948(10) 0.72837(17) 1.11244(9) 0.216(3) Uani 1 1 d . . .
Cr7B Cr 0.57256(7) 0.79113(18) 1.11565(9) 0.182(2) Uani 1 1 d . . .
F1 F 0.62623(16) 0.9232(3) 0.86210(14) 0.119(4) Uani 1 1 d . . .
F2 F 0.65597(15) 0.8944(3) 0.89721(14) 0.110(3) Uani 1 1 d . . .
F3 F 0.69118(17) 0.9310(3) 0.92409(16) 0.137(4) Uani 1 1 d . . .
F4 F 0.68408(18) 0.9748(4) 0.95012(17) 0.150(4) Uani 1 1 d . . .
F5 F 0.6689(2) 1.0398(3) 0.93706(18) 0.152(4) Uani 1 1 d . . .
F6 F 0.62268(19) 1.0522(3) 0.91493(17) 0.140(4) Uani 1 1 d . . .
F7 F 0.60319(17) 1.0362(3) 0.87395(16) 0.128(4) Uani 1 1 d . . .
F8 F 0.59260(15) 0.9702(3) 0.86206(14) 0.114(4) Uani 1 1 d . . .
F1A F 0.33736(19) 0.7951(4) 0.84039(17) 0.152(5) Uani 1 1 d . . .
F2A F 0.31623(18) 0.8136(3) 0.80105(17) 0.151(4) Uani 1 1 d . . .
F3A F 0.3382(2) 0.8036(4) 0.77691(15) 0.156(5) Uani 1 1 d . . .
F4A F 0.33774(19) 0.7410(4) 0.76025(17) 0.150(4) Uani 1 1 d . . .
F5A F 0.3681(2) 0.6915(4) 0.7831(2) 0.181(5) Uani 1 1 d . . .
F6A F 0.35745(18) 0.6531(3) 0.80951(16) 0.148(4) Uani 1 1 d . . .
F7A F 0.36422(16) 0.6772(4) 0.84667(15) 0.145(5) Uani 1 1 d . . .
F8A F 0.33438(16) 0.7282(4) 0.85055(15) 0.135(4) Uani 1 1 d . . .
F1B F 0.6264(2) 0.9086(4) 1.08667(16) 0.182(6) Uani 1 1 d . . .
F2B F 0.6713(2) 0.8917(4) 1.10385(17) 0.183(6) Uani 1 1 d . . .
F3B F 0.6846(2) 0.8293(6) 1.09724(17) 0.181(6) Uani 1 1 d . . .
F4B F 0.6771(3) 0.7733(5) 1.11744(19) 0.198(7) Uani 1 1 d . . .
F5B F 0.6335(3) 0.7462(4) 1.10572(19) 0.217(7) Uani 1 1 d . . .
F6B F 0.60413(19) 0.7753(4) 1.11976(18) 0.191(6) Uani 1 1 d . . .
F7B F 0.57839(18) 0.8266(5) 1.10215(16) 0.163(6) Uani 1 1 d . . .
F8B F 0.5992(2) 0.8933(3) 1.10634(15) 0.145(4) Uani 1 1 d . . .
Fe1C Fe 0.53504(5) 0.83918(10) 0.92539(4) 0.1271(13) Uani 0.6667 1 d . . P
Fe2C Fe 0.48600(5) 0.80890(10) 0.92378(5) 0.1388(14) Uani 0.6667 1 d . . P
Fe3C Fe 0.52583(5) 0.83757(11) 0.96762(5) 0.1436(14) Uani 0.6667 1 d . . P
Fe1D Fe 0.66259(6) 1.08007(10) 0.78465(5) 0.1372(14) Uani 0.6667 1 d . . P
Fe2D Fe 0.65862(5) 1.11636(9) 0.74145(4) 0.1300(13) Uani 0.6667 1 d . . P
Fe3D Fe 0.70903(5) 1.11432(10) 0.78220(4) 0.1258(13) Uani 0.6667 1 d . . P
Co1C Co 0.53504(5) 0.83918(10) 0.92539(4) 0.1271(13) Uani 0.3333 1 d . . P
Co2C Co 0.48600(5) 0.80890(10) 0.92378(5) 0.1388(14) Uani 0.3333 1 d . . P
Co3C Co 0.52583(5) 0.83757(11) 0.96762(5) 0.1436(14) Uani 0.3333 1 d . . P
Co1D Co 0.66259(6) 1.08007(10) 0.78465(5) 0.1372(14) Uani 0.3333 1 d . . P
Co2D Co 0.65862(5) 1.11636(9) 0.74145(4) 0.1300(13) Uani 0.3333 1 d . . P
Co3D Co 0.70903(5) 1.11432(10) 0.78220(4) 0.1258(13) Uani 0.3333 1 d . . P
Ni1 Ni 0.59319(5) 0.93266(8) 0.84178(4) 0.1246(12) Uani 1 1 d . . .
Ni1A Ni 0.35178(5) 0.68575(10) 0.86828(5) 0.1617(15) Uani 1 1 d . . .
Ni1B Ni 0.56753(5) 0.87814(10) 1.10421(4) 0.1639(15) Uani 1 1 d . . .
O3 O 0.6636(2) 0.8857(4) 0.86112(18) 0.124(5) Uani 1 1 d . . .
O4 O 0.6941(2) 0.9063(4) 0.8890(2) 0.140(5) Uani 1 1 d . . .
O5 O 0.7218(2) 0.8765(4) 0.9266(2) 0.164(6) Uani 1 1 d . . .
O6 O 0.7303(2) 0.9030(5) 0.9576(2) 0.170(6) Uani 1 1 d . . .
O7 O 0.6818(2) 0.8630(4) 0.9336(2) 0.138(5) Uani 1 1 d . . .
O8 O 0.6857(3) 0.9055(5) 0.9575(2) 0.145(5) Uani 1 1 d . . .
O9 O 0.7209(3) 0.9435(6) 0.9831(3) 0.182(7) Uani 1 1 d . . .
O10 O 0.7173(3) 1.0021(6) 0.9874(3) 0.187(7) Uani 1 1 d . . .
O11 O 0.7276(2) 0.9717(6) 0.9483(2) 0.152(6) Uani 1 1 d . . .
O12 O 0.7147(3) 1.0269(5) 0.9480(3) 0.186(7) Uani 1 1 d . . .
O13 O 0.7026(3) 1.0695(6) 0.9741(3) 0.195(8) Uani 1 1 d . . .
O14 O 0.6702(4) 1.1038(5) 0.9585(3) 0.208(8) Uani 1 1 d . . .
O15 O 0.6704(3) 1.0172(5) 0.9749(2) 0.183(7) Uani 1 1 d . . .
O16 O 0.6393(2) 1.0494(5) 0.9565(2) 0.158(6) Uani 1 1 d . . .
O17 O 0.6252(4) 1.1106(5) 0.9373(3) 0.172(6) Uani 1 1 d . . .
O18 O 0.5969(3) 1.1143(5) 0.9064(4) 0.218(9) Uani 1 1 d . . .
O19 O 0.6544(3) 1.1042(4) 0.9175(3) 0.178(6) Uani 1 1 d . . .
O20 O 0.6260(4) 1.0974(4) 0.8864(3) 0.191(7) Uani 1 1 d . . .
O21 O 0.5806(3) 1.1013(5) 0.8664(4) 0.212(8) Uani 1 1 d . . .
O22 O 0.5617(2) 1.0590(6) 0.8427(2) 0.160(6) Uani 1 1 d . . .
O25 O 0.5500(2) 0.9931(5) 0.8302(2) 0.147(6) Uani 1 1 d . . .
O26 O 0.5598(2) 0.9406(4) 0.8220(2) 0.141(5) Uani 1 1 d . . .
O27 O 0.5950(2) 0.8972(4) 0.82174(19) 0.133(5) Uani 1 1 d . . .
O28 O 0.6201(2) 0.8553(4) 0.8418(2) 0.138(5) Uani 1 1 d . . .
O29 O 0.5932(2) 1.0215(4) 0.83417(18) 0.128(5) Uani 1 1 d . . .
O30 O 0.60540(19) 0.9694(5) 0.82834(17) 0.112(5) Uani 1 1 d . . .
O31 O 0.5823(2) 0.8991(4) 0.8573(2) 0.123(5) Uani 1 1 d . . .
O32 O 0.6122(2) 0.8649(3) 0.87848(18) 0.110(4) Uani 1 1 d . . .
O1A O 0.3306(3) 0.8170(7) 0.8752(2) 0.169(7) Uani 1 1 d . . .
O2A O 0.3261(4) 0.8578(5) 0.8526(3) 0.237(10) Uani 1 1 d . . .
O3A O 0.2983(3) 0.7693(5) 0.8456(2) 0.168(6) Uani 1 1 d . . .
O4A O 0.2916(2) 0.8171(5) 0.8252(2) 0.170(6) Uani 1 1 d . . .
O5A O 0.3035(3) 0.8784(5) 0.8118(3) 0.189(7) Uani 1 1 d . . .
O6A O 0.2977(4) 0.8743(6) 0.7793(3) 0.210(9) Uani 1 1 d . . .
O7A O 0.3499(3) 0.8565(5) 0.8301(2) 0.185(7) Uani 1 1 d . . .
O8A O 0.3448(3) 0.8655(5) 0.7967(3) 0.183(7) Uani 1 1 d . . .
O9A O 0.3185(4) 0.8658(5) 0.7565(3) 0.215(9) Uani 1 1 d . . .
O10A O 0.3375(3) 0.8377(7) 0.7416(2) 0.208(8) Uani 1 1 d . . .
O11A O 0.2909(2) 0.8145(5) 0.7594(2) 0.169(6) Uani 1 1 d . . .
O12A O 0.3038(3) 0.7854(5) 0.7387(2) 0.184(7) Uani 1 1 d . . .
O13A O 0.3714(3) 0.7891(5) 0.7629(2) 0.167(6) Uani 1 1 d . . .
O14A O 0.3825(3) 0.7345(6) 0.7605(3) 0.183(7) Uani 1 1 d . . .
O15A O 0.3359(3) 0.7735(6) 0.7245(3) 0.200(8) Uani 1 1 d . . .
O16A O 0.3416(3) 0.7158(6) 0.7244(2) 0.193(7) Uani 1 1 d . . .
O19A O 0.3289(3) 0.6712(6) 0.7497(2) 0.195(7) Uani 1 1 d . . .
O20A O 0.3458(3) 0.6270(5) 0.7706(3) 0.192(7) Uani 1 1 d . . .
O21A O 0.3811(3) 0.5964(7) 0.8010(3) 0.216(8) Uani 1 1 d . . .
O22A O 0.3666(3) 0.5863(6) 0.8267(3) 0.198(8) Uani 1 1 d . . .
O23A O 0.4035(2) 0.6592(5) 0.8159(3) 0.188(7) Uani 1 1 d . . .
O24A O 0.3991(2) 0.6377(5) 0.8440(2) 0.187(7) Uani 1 1 d . . .
O25A O 0.3759(2) 0.6086(5) 0.8635(3) 0.184(7) Uani 1 1 d . . .
O26A O 0.3703(3) 0.6471(5) 0.8856(2) 0.155(6) Uani 1 1 d . . .
O27A O 0.3365(3) 0.6941(6) 0.88878(19) 0.163(7) Uani 1 1 d . . .
O28A O 0.3258(2) 0.7519(5) 0.8842(2) 0.172(7) Uani 1 1 d . . .
O29A O 0.3316(3) 0.6233(4) 0.8288(2) 0.145(5) Uani 1 1 d . . .
O30A O 0.3232(2) 0.6583(5) 0.8514(2) 0.153(6) Uani 1 1 d . . .
O31A O 0.3797(2) 0.7189(6) 0.88312(18) 0.160(7) Uani 1 1 d . . .
O32A O 0.3662(2) 0.7719(4) 0.87922(17) 0.132(5) Uani 1 1 d . . .
O1B O 0.6365(4) 0.9694(5) 1.0697(2) 0.218(9) Uani 1 1 d . . .
O2B O 0.6060(3) 0.9722(5) 1.0772(3) 0.179(7) Uani 1 1 d . . .
O3B O 0.6604(3) 0.9554(5) 1.1127(2) 0.196(8) Uani 1 1 d . . .
O4B O 0.6277(3) 0.9516(5) 1.1188(2) 0.188(7) Uani 1 1 d . . .
O5B O 0.6792(5) 0.9509(6) 1.0871(3) 0.222(9) Uani 1 1 d . . .
O6B O 0.7119(4) 0.9192(8) 1.1035(3) 0.228(9) Uani 1 1 d . U .
O7B O 0.6498(3) 0.9073(6) 1.0616(2) 0.249(11) Uani 1 1 d . . .
O8B O 0.6843(4) 0.8793(6) 1.0707(3) 0.262(12) Uani 1 1 d . . .
O9B O 0.7266(3) 0.8558(7) 1.0985(3) 0.235(9) Uani 1 1 d . . .
O10B O 0.7210(4) 0.7948(7) 1.0958(4) 0.266(12) Uani 1 1 d . . .
O11B O 0.7143(3) 0.8665(6) 1.1314(2) 0.198(8) Uani 1 1 d . . .
O12B O 0.7185(3) 0.8080(6) 1.1340(3) 0.199(8) Uani 1 1 d . . .
O13B O 0.7173(3) 0.7399(6) 1.1180(3) 0.207(9) Uani 1 1 d . . .
O14B O 0.6955(4) 0.7055(7) 1.1265(3) 0.276(15) Uani 1 1 d . . .
O15B O 0.6812(4) 0.7632(7) 1.0797(3) 0.236(11) Uani 1 1 d . . .
O16B O 0.6614(3) 0.7204(7) 1.0869(3) 0.227(12) Uani 1 1 d . . .
O17B O 0.6535(4) 0.6846(8) 1.1146(4) 0.254(11) Uani 1 1 d . . .
O18B O 0.6145(4) 0.6812(6) 1.1046(4) 0.294(14) Uani 1 1 d . . .
O19B O 0.6662(3) 0.7312(5) 1.1434(3) 0.191(7) Uani 1 1 d . . .
O20B O 0.6304(3) 0.7196(5) 1.1404(3) 0.223(10) Uani 1 1 d . . .
O21B O 0.5867(4) 0.7063(5) 1.1181(3) 0.231(10) Uani 1 1 d . . .
O22B O 0.5681(3) 0.7489(7) 1.1304(3) 0.205(8) Uani 1 1 d . . .
O25B O 0.5406(3) 0.8056(6) 1.1106(3) 0.212(9) Uani 1 1 d . . .
O26B O 0.5359(2) 0.8601(5) 1.10078(18) 0.137(6) Uani 1 1 d . . .
O27B O 0.5874(2) 0.8162(5) 1.14232(18) 0.128(5) Uani 1 1 d . . .
O28B O 0.5833(2) 0.8726(4) 1.1354(2) 0.134(5) Uani 1 1 d . . .
O29B O 0.5588(3) 0.9275(5) 1.10796(19) 0.146(6) Uani 1 1 d . . .
O30B O 0.5812(3) 0.9615(4) 1.0984(3) 0.185(7) Uani 1 1 d . . .
O31B O 0.5543(2) 0.8800(5) 1.0719(2) 0.150(6) Uani 1 1 d . . .
O32B O 0.5796(3) 0.9171(6) 1.06640(19) 0.161(7) Uani 1 1 d . . .
O1C O 0.5431(2) 0.8894(5) 0.9376(2) 0.181(7) Uani 1 1 d . . .
O2C O 0.5392(3) 0.8848(5) 0.9667(2) 0.201(9) Uani 1 1 d . . .
O5C O 0.4966(3) 0.8588(6) 0.9662(2) 0.201(10) Uani 1 1 d . . .
O6C O 0.4703(2) 0.8422(5) 0.9367(3) 0.172(7) Uani 1 1 d . . .
O7C O 0.5151(3) 0.7927(5) 0.9748(2) 0.196(8) Uani 1 1 d . . .
O8C O 0.4877(2) 0.7722(5) 0.9439(3) 0.193(8) Uani 1 1 d . . .
O9C O 0.4760(2) 0.8417(5) 0.8997(2) 0.159(6) Uani 1 1 d . . .
O10C O 0.5095(2) 0.8613(4) 0.90035(19) 0.142(5) Uani 1 1 d . . .
O11C O 0.4963(2) 0.7730(4) 0.9083(2) 0.151(6) Uani 1 1 d . . .
O12C O 0.5305(3) 0.7942(4) 0.9108(2) 0.144(5) Uani 1 1 d . . .
O13C O 0.5153(2) 0.8275(4) 0.93904(16) 0.152(6) Uani 1 1 d . . .
O1D O 0.6335(3) 1.1103(5) 0.7747(2) 0.155(6) Uani 1 1 d . . .
O2D O 0.6329(2) 1.1395(4) 0.7468(2) 0.144(5) Uani 1 1 d . . .
O3D O 0.6456(2) 1.0448(4) 0.7627(2) 0.157(6) Uani 1 1 d . . .
O4D O 0.6409(2) 1.0715(4) 0.7335(2) 0.139(5) Uani 1 1 d . . .
O5D O 0.6721(3) 1.1656(4) 0.7432(2) 0.160(6) Uani 1 1 d . . .
O8D O 0.7164(2) 1.0971(4) 0.7588(2) 0.161(7) Uani 1 1 d . . .
O9D O 0.7088(2) 1.1330(4) 0.8086(2) 0.165(7) Uani 1 1 d . . .
O10D O 0.6765(3) 1.1123(4) 0.8099(2) 0.179(7) Uani 1 1 d . . .
O11D O 0.7185(2) 1.0666(4) 0.7952(2) 0.144(5) Uani 1 1 d . . .
O12D O 0.6888(3) 1.0441(4) 0.7984(2) 0.151(6) Uani 1 1 d . . .
O13D O 0.6767(2) 1.1037(4) 0.76971(18) 0.150(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.008 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0145 0.0076 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0242 0.0137 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0369 0.0231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3591 1.2352 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.258 1.6456 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.1653 1.8796 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.0256 2.1344 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 O1 Cr1 123.9(13) . .
C1 O2 Cr2 128.8(13) . .
O2 C1 O1 135.1(18) . .
O2 C1 C2 112.9(16) . .
O1 C1 C2 110.9(15) . .
C3 C2 C5 117.8(18) . .
C3 C2 C4 109.4(16) . .
C5 C2 C4 107.8(16) . .
C3 C2 C1 109.9(15) . .
C5 C2 C1 105.6(15) . .
C4 C2 C1 105.6(15) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O3 C6 O4 131.4(19) . .
O3 C6 C7 111.1(18) . .
O4 C6 C7 115.7(19) . .
C10 C7 C8 113.7(15) . .
C10 C7 C9 110.8(14) . .
C8 C7 C9 111.7(14) . .
C10 C7 C6 108.3(15) . .
C8 C7 C6 108.4(14) . .
C9 C7 C6 103.2(13) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O5 C11 O6 135(2) . .
O5 C11 C12 106(2) . .
O6 C11 C12 119(2) . .
C15 C12 C13 109.0(18) . .
C15 C12 C14 115.5(19) . .
C13 C12 C14 111.6(18) . .
C15 C12 C11 108.0(17) . .
C13 C12 C11 110.5(17) . .
C14 C12 C11 102.0(16) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O8 C16 O7 131(2) . .
O8 C16 C17 121(2) . .
O7 C16 C17 107(2) . .
C18 C17 C19 116.1(18) . .
C18 C17 C20 111.8(18) . .
C19 C17 C20 105.7(17) . .
C18 C17 C16 107.1(16) . .
C19 C17 C16 107.6(17) . .
C20 C17 C16 108.4(17) . .
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 . .
O9 C21 O10 138(3) . .
O9 C21 C22 112(2) . .
O10 C21 C22 110(2) . .
C25 C22 C23 113.5(19) . .
C25 C22 C24 110.8(19) . .
C23 C22 C24 113.1(19) . .
C25 C22 C21 106.6(18) . .
C23 C22 C21 109.8(18) . .
C24 C22 C21 102.3(17) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O12 C26 O11 141(3) . .
O12 C26 C27 110(2) . .
O11 C26 C27 108(2) . .
C30 C27 C28 111.0(18) . .
C30 C27 C29 112.8(19) . .
C28 C27 C29 111.0(18) . .
C30 C27 C26 110.4(18) . .
C28 C27 C26 108.6(17) . .
C29 C27 C26 102.6(16) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O14 C31 O13 144(3) . .
O14 C31 C32 114(3) . .
O13 C31 C32 102(2) . .
C33 C32 C35 114(2) . .
C33 C32 C34 113.7(19) . .
C35 C32 C34 108.2(19) . .
C33 C32 C31 107.7(18) . .
C35 C32 C31 108.0(18) . .
C34 C32 C31 104.8(18) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O16 C36 O15 136(2) . .
O16 C36 C37 118(2) . .
O15 C36 C37 107(2) . .
C40 C37 C38 111.6(17) . .
C40 C37 C39 110.9(18) . .
C38 C37 C39 112.1(17) . .
C40 C37 C36 109.8(17) . .
C38 C37 C36 107.6(16) . .
C39 C37 C36 104.5(16) . .
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 . .
O18 C41 O17 132(3) . .
O18 C41 C42 111(3) . .
O17 C41 C42 117(3) . .
C45 C42 C43 114.7(19) . .
C45 C42 C44 106.3(18) . .
C43 C42 C44 113.5(19) . .
C45 C42 C41 110.6(18) . .
C43 C42 C41 107.1(18) . .
C44 C42 C41 104.2(16) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O20 C46 O19 133(2) . .
O20 C46 C47 116(2) . .
O19 C46 C47 110(2) . .
C48 C47 C50 115.8(18) . .
C48 C47 C49 113.9(18) . .
C50 C47 C49 108.7(18) . .
C48 C47 C46 109.0(17) . .
C50 C47 C46 106.4(17) . .
C49 C47 C46 102.0(16) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O22 C51 O21 137(3) . .
O22 C51 C52 115(3) . .
O21 C51 C52 108(2) . .
C55 C52 C53 111.0(19) . .
C55 C52 C54 110.6(19) . .
C53 C52 C54 113.6(19) . .
C55 C52 C51 107.7(18) . .
C53 C52 C51 110.2(18) . .
C54 C52 C51 103.4(17) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C52 C55 H55A 109.5 . .
C52 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C52 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C56 O23 Cr6 130.4(13) . .
C56 O24 Cr7 129.4(13) . .
O24 C56 O23 133.0(19) . .
O24 C56 C57 112.9(16) . .
O23 C56 C57 112.0(16) . .
C60 C57 C58 113.0(15) . .
C60 C57 C59 108.6(15) . .
C58 C57 C59 112.1(15) . .
C60 C57 C56 108.9(14) . .
C58 C57 C56 109.6(14) . .
C59 C57 C56 104.2(14) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O26 C61 O25 135(2) . .
O26 C61 C62 116(2) . .
O25 C61 C62 109(2) . .
C65 C62 C63 115.0(18) . .
C65 C62 C64 111.0(17) . .
C63 C62 C64 110.6(17) . .
C65 C62 C61 106.8(16) . .
C63 C62 C61 109.1(17) . .
C64 C62 C61 103.7(16) . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C62 C64 H64A 109.5 . .
C62 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C62 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C62 C65 H65A 109.5 . .
C62 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C62 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
O27 C66 O28 134(2) . .
O27 C66 C67 119(2) . .
O28 C66 C67 106.9(18) . .
C70 C67 C68 115.9(17) . .
C70 C67 C69 109.1(16) . .
C68 C67 C69 110.8(16) . .
C70 C67 C66 110.1(16) . .
C68 C67 C66 106.3(15) . .
C69 C67 C66 103.9(15) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
O30 C71 O29 127(3) . .
O30 C71 C72 120(3) . .
O29 C71 C72 113(3) . .
C73 C72 C76 128(2) . .
C73 C72 C71 121(2) . .
C76 C72 C71 111(2) . .
C72 C73 C74 118(2) . .
C72 C73 H73 121.2 . .
C74 C73 H73 121.2 . .
N83 C74 C73 116(2) . .
N83 C74 H74 122.2 . .
C73 C74 H74 122.2 . .
N83 C75 C76 123(2) . .
N83 C75 H75 118.4 . .
C76 C75 H75 118.4 . .
C75 C76 C72 111(2) . .
C75 C76 H76 124.3 . .
C72 C76 H76 124.3 . .
O31 C77 O32 130(3) . .
O31 C77 C78 122(3) . .
O32 C77 C78 108(2) . .
C82 C78 C79 126(2) . .
C82 C78 C77 125(2) . .
C79 C78 C77 110(2) . .
C78 C79 C80 107.3(19) . .
C78 C79 H79 126.4 . .
C80 C79 H79 126.4 . .
N84 C80 C79 128(2) . .
N84 C80 H80 116.2 . .
C79 C80 H80 116.2 . .
N84 C81 C82 119(2) . .
N84 C81 H81 120.5 . .
C82 C81 H81 120.5 . .
C78 C82 C81 118(2) . .
C78 C82 H82 120.9 . .
C81 C82 H82 120.9 . .
C75 N83 C74 124(2) . .
C75 N83 Fe1D 120.8(16) . .
C74 N83 Fe1D 115.0(15) . .
C80 N84 C81 122(2) . .
C80 N84 Fe1C 116.9(19) . .
C81 N84 Fe1C 120.9(17) . .
C92 C91 H91A 109.5 . .
C92 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C92 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C93 C92 C91 114(2) . .
C93 C92 H92A 108.9 . .
C91 C92 H92A 108.9 . .
C93 C92 H92B 108.8 . .
C91 C92 H92B 108.8 . .
H92A C92 H92B 107.7 . .
C92 C93 N94 117(2) . .
C92 C93 H93A 108.2 . .
N94 C93 H93A 108.2 . .
C92 C93 H93B 108.2 . .
N94 C93 H93B 108.2 . .
H93A C93 H93B 107.3 . .
C93 N94 C95 124.7(19) . .
C93 N94 H94A 106.2 . .
C95 N94 H94A 106.2 . .
C93 N94 H94B 106.2 . .
C95 N94 H94B 106.2 . .
H94A N94 H94B 106.4 . .
C96 C95 N94 120(2) . .
C96 C95 H95A 107.4 . .
N94 C95 H95A 107.4 . .
C96 C95 H95B 107.4 . .
N94 C95 H95B 107.4 . .
H95A C95 H95B 106.9 . .
C97 C96 C95 115(2) . .
C97 C96 H96A 108.4 . .
C95 C96 H96A 108.4 . .
C97 C96 H96B 108.4 . .
C95 C96 H96B 108.4 . .
H96A C96 H96B 107.5 . .
C96 C97 H97A 109.5 . .
C96 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C96 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
O2A C1A O1A 132(3) . .
O2A C1A C2A 121(3) . .
O1A C1A C2A 107(2) . .
C3A C2A C5A 111.1(19) . .
C3A C2A C4A 111.6(19) . .
C5A C2A C4A 112.2(19) . .
C3A C2A C1A 109.4(18) . .
C5A C2A C1A 109.4(18) . .
C4A C2A C1A 102.9(17) . .
C2A C3A H3AA 109.5 . .
C2A C3A H3AB 109.5 . .
H3AA C3A H3AB 109.5 . .
C2A C3A H3AC 109.5 . .
H3AA C3A H3AC 109.5 . .
H3AB C3A H3AC 109.5 . .
C2A C4A H4AA 109.5 . .
C2A C4A H4AB 109.5 . .
H4AA C4A H4AB 109.5 . .
C2A C4A H4AC 109.5 . .
H4AA C4A H4AC 109.5 . .
H4AB C4A H4AC 109.5 . .
C2A C5A H5AA 109.5 . .
C2A C5A H5AB 109.5 . .
H5AA C5A H5AB 109.5 . .
C2A C5A H5AC 109.5 . .
H5AA C5A H5AC 109.5 . .
H5AB C5A H5AC 109.5 . .
O3A C6A O4A 138(2) . .
O3A C6A C7A 113(2) . .
O4A C6A C7A 108(2) . .
C10A C7A C8A 115.0(17) . .
C10A C7A C9A 109.1(16) . .
C8A C7A C9A 110.7(16) . .
C10A C7A C6A 107.2(16) . .
C8A C7A C6A 109.9(16) . .
C9A C7A C6A 104.5(15) . .
C7A C8A H8AA 109.5 . .
C7A C8A H8AB 109.5 . .
H8AA C8A H8AB 109.5 . .
C7A C8A H8AC 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
C7A C9A H9AA 109.5 . .
C7A C9A H9AB 109.5 . .
H9AA C9A H9AB 109.5 . .
C7A C9A H9AC 109.5 . .
H9AA C9A H9AC 109.5 . .
H9AB C9A H9AC 109.5 . .
C7A C10A H10D 109.5 . .
C7A C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
C7A C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
O6A C11A O5A 135(3) . .
O6A C11A C12A 119(3) . .
O5A C11A C12A 106(2) . .
C13A C12A C15A 114.9(19) . .
C13A C12A C14A 110.2(18) . .
C15A C12A C14A 108.8(18) . .
C13A C12A C11A 110.8(18) . .
C15A C12A C11A 106.9(17) . .
C14A C12A C11A 104.7(17) . .
C12A C13A H13D 109.5 . .
C12A C13A H13E 109.5 . .
H13D C13A H13E 109.5 . .
C12A C13A H13F 109.5 . .
H13D C13A H13F 109.5 . .
H13E C13A H13F 109.5 . .
C12A C14A H14D 109.5 . .
C12A C14A H14E 109.5 . .
H14D C14A H14E 109.5 . .
C12A C14A H14F 109.5 . .
H14D C14A H14F 109.5 . .
H14E C14A H14F 109.5 . .
C12A C15A H15D 109.5 . .
C12A C15A H15E 109.5 . .
H15D C15A H15E 109.5 . .
C12A C15A H15F 109.5 . .
H15D C15A H15F 109.5 . .
H15E C15A H15F 109.5 . .
O7A C16A O8A 129(2) . .
O7A C16A C17A 114(2) . .
O8A C16A C17A 117(2) . .
C20A C17A C18A 115.2(18) . .
C20A C17A C19A 109.3(17) . .
C18A C17A C19A 108.6(17) . .
C20A C17A C16A 109.1(17) . .
C18A C17A C16A 108.6(17) . .
C19A C17A C16A 105.8(16) . .
C17A C18A H18D 109.5 . .
C17A C18A H18E 109.5 . .
H18D C18A H18E 109.5 . .
C17A C18A H18F 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
C17A C19A H19D 109.5 . .
C17A C19A H19E 109.5 . .
H19D C19A H19E 109.5 . .
C17A C19A H19F 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
C17A C20A H20D 109.5 . .
C17A C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
C17A C20A H20F 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
O9A C21A O10A 134(3) . .
O9A C21A C22A 114(3) . .
O10A C21A C22A 109(2) . .
C23A C22A C25A 112.4(18) . .
C23A C22A C24A 113.4(19) . .
C25A C22A C24A 111.4(18) . .
C23A C22A C21A 108.6(18) . .
C25A C22A C21A 108.1(18) . .
C24A C22A C21A 102.3(16) . .
C22A C23A H23D 109.5 . .
C22A C23A H23E 109.5 . .
H23D C23A H23E 109.5 . .
C22A C23A H23F 109.5 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
C22A C24A H24D 109.5 . .
C22A C24A H24E 109.5 . .
H24D C24A H24E 109.5 . .
C22A C24A H24F 109.5 . .
H24D C24A H24F 109.5 . .
H24E C24A H24F 109.5 . .
C22A C25A H25D 109.5 . .
C22A C25A H25E 109.5 . .
H25D C25A H25E 109.5 . .
C22A C25A H25F 109.5 . .
H25D C25A H25F 109.5 . .
H25E C25A H25F 109.5 . .
O12A C26A O11A 133(2) . .
O12A C26A C27A 113(2) . .
O11A C26A C27A 114(2) . .
C30A C27A C28A 115.4(17) . .
C30A C27A C29A 111.7(16) . .
C28A C27A C29A 111.2(16) . .
C30A C27A C26A 108.3(16) . .
C28A C27A C26A 104.6(15) . .
C29A C27A C26A 104.7(15) . .
C27A C28A H28D 109.5 . .
C27A C28A H28E 109.5 . .
H28D C28A H28E 109.5 . .
C27A C28A H28F 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
C27A C29A H29D 109.5 . .
C27A C29A H29E 109.5 . .
H29D C29A H29E 109.5 . .
C27A C29A H29F 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
C27A C30A H30D 109.5 . .
C27A C30A H30E 109.5 . .
H30D C30A H30E 109.5 . .
C27A C30A H30F 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
O15A C31A O16A 135(2) . .
O15A C31A C32A 114(2) . .
O16A C31A C32A 110(2) . .
C33A C32A C35A 113.9(18) . .
C33A C32A C34A 112.6(17) . .
C35A C32A C34A 109.5(17) . .
C33A C32A C31A 108.4(16) . .
C35A C32A C31A 107.3(17) . .
C34A C32A C31A 104.5(16) . .
C32A C33A H33D 109.5 . .
C32A C33A H33E 109.5 . .
H33D C33A H33E 109.5 . .
C32A C33A H33F 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
C32A C34A H34D 109.5 . .
C32A C34A H34E 109.5 . .
H34D C34A H34E 109.5 . .
C32A C34A H34F 109.5 . .
H34D C34A H34F 109.5 . .
H34E C34A H34F 109.5 . .
C32A C35A H35D 109.5 . .
C32A C35A H35E 109.5 . .
H35D C35A H35E 109.5 . .
C32A C35A H35F 109.5 . .
H35D C35A H35F 109.5 . .
H35E C35A H35F 109.5 . .
O13A C36A O14A 138(3) . .
O13A C36A C37A 115(2) . .
O14A C36A C37A 107(2) . .
C40A C37A C38A 112.1(19) . .
C40A C37A C39A 111.8(19) . .
C38A C37A C39A 108.8(18) . .
C40A C37A C36A 109.1(18) . .
C38A C37A C36A 111.0(18) . .
C39A C37A C36A 103.7(16) . .
C37A C38A H38D 109.5 . .
C37A C38A H38E 109.5 . .
H38D C38A H38E 109.5 . .
C37A C38A H38F 109.5 . .
H38D C38A H38F 109.5 . .
H38E C38A H38F 109.5 . .
C37A C39A H39D 109.5 . .
C37A C39A H39E 109.5 . .
H39D C39A H39E 109.5 . .
C37A C39A H39F 109.5 . .
H39D C39A H39F 109.5 . .
H39E C39A H39F 109.5 . .
C37A C40A H40D 109.5 . .
C37A C40A H40E 109.5 . .
H40D C40A H40E 109.5 . .
C37A C40A H40F 109.5 . .
H40D C40A H40F 109.5 . .
H40E C40A H40F 109.5 . .
C41A O17A Cr5A 127.1(17) . .
C41A O18A Cr6A 125.4(16) . .
O18A C41A O17A 135(2) . .
O18A C41A C42A 110.3(19) . .
O17A C41A C42A 113.0(19) . .
C45A C42A C43A 114(2) . .
C45A C42A C44A 111(2) . .
C43A C42A C44A 111.5(19) . .
C45A C42A C41A 106.3(18) . .
C43A C42A C41A 108.0(18) . .
C44A C42A C41A 105.2(17) . .
C42A C43A H43D 109.5 . .
C42A C43A H43E 109.5 . .
H43D C43A H43E 109.5 . .
C42A C43A H43F 109.5 . .
H43D C43A H43F 109.5 . .
H43E C43A H43F 109.5 . .
C42A C44A H44D 109.5 . .
C42A C44A H44E 109.5 . .
H44D C44A H44E 109.5 . .
C42A C44A H44F 109.5 . .
H44D C44A H44F 109.5 . .
H44E C44A H44F 109.5 . .
C42A C45A H45D 109.5 . .
C42A C45A H45E 109.5 . .
H45D C45A H45E 109.5 . .
C42A C45A H45F 109.5 . .
H45D C45A H45F 109.5 . .
H45E C45A H45F 109.5 . .
O20A C46A O19A 130(3) . .
O20A C46A C47A 116(2) . .
O19A C46A C47A 114(2) . .
C48A C47A C50A 118.2(19) . .
C48A C47A C49A 109.0(18) . .
C50A C47A C49A 107.7(17) . .
C48A C47A C46A 108.4(17) . .
C50A C47A C46A 106.6(17) . .
C49A C47A C46A 106.3(17) . .
C47A C48A H48D 109.5 . .
C47A C48A H48E 109.5 . .
H48D C48A H48E 109.5 . .
C47A C48A H48F 109.5 . .
H48D C48A H48F 109.5 . .
H48E C48A H48F 109.5 . .
C47A C49A H49D 109.5 . .
C47A C49A H49E 109.5 . .
H49D C49A H49E 109.5 . .
C47A C49A H49F 109.5 . .
H49D C49A H49F 109.5 . .
H49E C49A H49F 109.5 . .
C47A C50A H50D 109.5 . .
C47A C50A H50E 109.5 . .
H50D C50A H50E 109.5 . .
C47A C50A H50F 109.5 . .
H50D C50A H50F 109.5 . .
H50E C50A H50F 109.5 . .
O22A C51A O21A 128(3) . .
O22A C51A C52A 117(3) . .
O21A C51A C52A 115(3) . .
C55A C52A C53A 116(2) . .
C55A C52A C54A 107.3(19) . .
C53A C52A C54A 111(2) . .
C55A C52A C51A 107.7(18) . .
C53A C52A C51A 110.4(19) . .
C54A C52A C51A 103.8(18) . .
C52A C53A H53D 109.5 . .
C52A C53A H53E 109.5 . .
H53D C53A H53E 109.5 . .
C52A C53A H53F 109.5 . .
H53D C53A H53F 109.5 . .
H53E C53A H53F 109.5 . .
C52A C54A H54D 109.5 . .
C52A C54A H54E 109.5 . .
H54D C54A H54E 109.5 . .
C52A C54A H54F 109.5 . .
H54D C54A H54F 109.5 . .
H54E C54A H54F 109.5 . .
C52A C55A H55D 109.5 . .
C52A C55A H55E 109.5 . .
H55D C55A H55E 109.5 . .
C52A C55A H55F 109.5 . .
H55D C55A H55F 109.5 . .
H55E C55A H55F 109.5 . .
O24A C56A O23A 137(2) . .
O24A C56A C57A 115(2) . .
O23A C56A C57A 108(2) . .
C60A C57A C58A 114.5(17) . .
C60A C57A C59A 110.8(17) . .
C58A C57A C59A 110.8(17) . .
C60A C57A C56A 108.0(16) . .
C58A C57A C56A 107.9(16) . .
C59A C57A C56A 104.2(16) . .
C57A C58A H58D 109.5 . .
C57A C58A H58E 109.5 . .
H58D C58A H58E 109.5 . .
C57A C58A H58F 109.5 . .
H58D C58A H58F 109.5 . .
H58E C58A H58F 109.5 . .
C57A C59A H59D 109.5 . .
C57A C59A H59E 109.5 . .
H59D C59A H59E 109.5 . .
C57A C59A H59F 109.5 . .
H59D C59A H59F 109.5 . .
H59E C59A H59F 109.5 . .
C57A C60A H60D 109.5 . .
C57A C60A H60E 109.5 . .
H60D C60A H60E 109.5 . .
C57A C60A H60F 109.5 . .
H60D C60A H60F 109.5 . .
H60E C60A H60F 109.5 . .
O26A C61A O25A 135(2) . .
O26A C61A C62A 114(2) . .
O25A C61A C62A 110(2) . .
C63A C62A C65A 114(2) . .
C63A C62A C64A 109.4(18) . .
C65A C62A C64A 111.7(19) . .
C63A C62A C61A 110.0(18) . .
C65A C62A C61A 106.4(17) . .
C64A C62A C61A 104.4(17) . .
C62A C63A H63D 109.5 . .
C62A C63A H63E 109.5 . .
H63D C63A H63E 109.5 . .
C62A C63A H63F 109.5 . .
H63D C63A H63F 109.5 . .
H63E C63A H63F 109.5 . .
C62A C64A H64D 109.5 . .
C62A C64A H64E 109.5 . .
H64D C64A H64E 109.5 . .
C62A C64A H64F 109.5 . .
H64D C64A H64F 109.5 . .
H64E C64A H64F 109.5 . .
C62A C65A H65D 109.5 . .
C62A C65A H65E 109.5 . .
H65D C65A H65E 109.5 . .
C62A C65A H65F 109.5 . .
H65D C65A H65F 109.5 . .
H65E C65A H65F 109.5 . .
O28A C66A O27A 143(2) . .
O28A C66A C67A 115(2) . .
O27A C66A C67A 103(2) . .
C70A C67A C68A 116.4(18) . .
C70A C67A C69A 110.2(18) . .
C68A C67A C69A 110.9(18) . .
C70A C67A C66A 106.4(17) . .
C68A C67A C66A 109.2(17) . .
C69A C67A C66A 102.7(16) . .
C67A C68A H68D 109.5 . .
C67A C68A H68E 109.5 . .
H68D C68A H68E 109.5 . .
C67A C68A H68F 109.5 . .
H68D C68A H68F 109.5 . .
H68E C68A H68F 109.5 . .
C67A C69A H69D 109.5 . .
C67A C69A H69E 109.5 . .
H69D C69A H69E 109.5 . .
C67A C69A H69F 109.5 . .
H69D C69A H69F 109.5 . .
H69E C69A H69F 109.5 . .
C67A C70A H70D 109.5 . .
C67A C70A H70E 109.5 . .
H70D C70A H70E 109.5 . .
C67A C70A H70F 109.5 . .
H70D C70A H70F 109.5 . .
H70E C70A H70F 109.5 . .
O30A C71A O29A 139(3) . .
O30A C71A C72A 116(3) . .
O29A C71A C72A 105(3) . .
C76A C72A C73A 119(2) . .
C76A C72A C71A 118(2) . .
C73A C72A C71A 124(2) . .
C72A C73A C74A 120(2) . .
C72A C73A H73A 120.1 . .
C74A C73A H73A 120.1 . .
N84A C74A C73A 116(2) . .
N84A C74A H74A 122 . .
C73A C74A H74A 122 . .
N84A C75A C76A 113(2) . .
N84A C75A H75A 123.5 . .
C76A C75A H75A 123.5 . .
C72A C76A C75A 124(2) . .
C72A C76A H76A 118 . .
C75A C76A H76A 118 . .
O31A C77A O32A 114(4) . .
O31A C77A C78A 126(4) . .
O32A C77A C78A 120(3) . .
C79A C78A C82A 132(3) . .
C79A C78A C77A 116(3) . .
C82A C78A C77A 112(3) . .
C78A C79A C80A 114(2) . .
C78A C79A H79A 123.2 . .
C80A C79A H79A 123.2 . .
N83A C80A C79A 119(2) . .
N83A C80A H80A 120.7 . .
C79A C80A H80A 120.7 . .
N83A C81A C82A 120(2) . .
N83A C81A H81A 120.2 . .
C82A C81A H81A 120.2 . .
C78A C82A C81A 113(2) . .
C78A C82A H82A 123.6 . .
C81A C82A H82A 123.6 . .
C81A N83A C80A 123(2) . .
C81A N83A Fe2C 119.5(17) . .
C80A N83A Fe2C 117.3(18) . .
C74A N84A C75A 128(2) . .
C74A N84A Co3D 117.7(15) . 3_445
C75A N84A Co3D 113.3(16) . 3_445
C74A N84A Fe3D 117.7(15) . 3_445
C75A N84A Fe3D 113.3(16) . 3_445
Co3D N84A Fe3D 0 3_445 3_445
C92A C91A H91D 109.5 . .
C92A C91A H91E 109.5 . .
H91D C91A H91E 109.5 . .
C92A C91A H91F 109.5 . .
H91D C91A H91F 109.5 . .
H91E C91A H91F 109.5 . .
C91A C92A C93A 113(2) . .
C91A C92A H92C 109 . .
C93A C92A H92C 109 . .
C91A C92A H92D 109 . .
C93A C92A H92D 109 . .
H92C C92A H92D 107.8 . .
N94A C93A C92A 114(2) . .
N94A C93A H93C 108.7 . .
C92A C93A H93C 108.7 . .
N94A C93A H93D 108.7 . .
C92A C93A H93D 108.7 . .
H93C C93A H93D 107.6 . .
C95A N94A C93A 120.9(19) . .
C95A N94A H94C 107.1 . .
C93A N94A H94C 107.1 . .
C95A N94A H94D 107.1 . .
C93A N94A H94D 107.1 . .
H94C N94A H94D 106.8 . .
C96A C95A N94A 113(2) . .
C96A C95A H95C 108.9 . .
N94A C95A H95C 108.9 . .
C96A C95A H95D 108.9 . .
N94A C95A H95D 108.9 . .
H95C C95A H95D 107.8 . .
C95A C96A C97A 116(2) . .
C95A C96A H96C 108.3 . .
C97A C96A H96C 108.3 . .
C95A C96A H96D 108.3 . .
C97A C96A H96D 108.3 . .
H96C C96A H96D 107.4 . .
C96A C97A H97D 109.5 . .
C96A C97A H97E 109.5 . .
H97D C97A H97E 109.5 . .
C96A C97A H97F 109.5 . .
H97D C97A H97F 109.5 . .
H97E C97A H97F 109.5 . .
O2B C1B O1B 120(3) . .
O2B C1B C2B 137(3) . .
O1B C1B C2B 103(3) . .
C3B C2B C5B 111(2) . .
C3B C2B C4B 113(2) . .
C5B C2B C4B 109(2) . .
C3B C2B C1B 101(3) . .
C5B C2B C1B 122(3) . .
C4B C2B C1B 101(2) . .
C2B C3B H3BA 109.5 . .
C2B C3B H3BB 109.5 . .
H3BA C3B H3BB 109.5 . .
C2B C3B H3BC 109.5 . .
H3BA C3B H3BC 109.5 . .
H3BB C3B H3BC 109.5 . .
C2B C4B H4BA 109.5 . .
C2B C4B H4BB 109.5 . .
H4BA C4B H4BB 109.5 . .
C2B C4B H4BC 109.5 . .
H4BA C4B H4BC 109.5 . .
H4BB C4B H4BC 109.5 . .
C2B C5B H5BA 109.5 . .
C2B C5B H5BB 109.5 . .
H5BA C5B H5BB 109.5 . .
C2B C5B H5BC 109.5 . .
H5BA C5B H5BC 109.5 . .
H5BB C5B H5BC 109.5 . .
O3B C6B O4B 133(2) . .
O3B C6B C7B 118(2) . .
O4B C6B C7B 109.0(19) . .
C10B C7B C8B 113.9(16) . .
C10B C7B C9B 110.5(16) . .
C8B C7B C9B 111.3(16) . .
C10B C7B C6B 107.7(16) . .
C8B C7B C6B 109.9(15) . .
C9B C7B C6B 102.9(14) . .
C7B C8B H8BA 109.5 . .
C7B C8B H8BB 109.5 . .
H8BA C8B H8BB 109.5 . .
C7B C8B H8BC 109.5 . .
H8BA C8B H8BC 109.5 . .
H8BB C8B H8BC 109.5 . .
C7B C9B H9BA 109.5 . .
C7B C9B H9BB 109.5 . .
H9BA C9B H9BB 109.5 . .
C7B C9B H9BC 109.5 . .
H9BA C9B H9BC 109.5 . .
H9BB C9B H9BC 109.5 . .
C7B C10B H10G 109.5 . .
C7B C10B H10H 109.5 . .
H10G C10B H10H 109.5 . .
C7B C10B H10I 109.5 . .
H10G C10B H10I 109.5 . .
H10H C10B H10I 109.5 . .
O5B C11B O6B 126(3) . .
O5B C11B C12B 126(3) . .
O6B C11B C12B 108(3) . .
C15B C12B C13B 114(2) . .
C15B C12B C14B 109.0(19) . .
C13B C12B C14B 110.9(19) . .
C15B C12B C11B 108.8(19) . .
C13B C12B C11B 109.7(19) . .
C14B C12B C11B 103.5(17) . .
C12B C13B H13G 109.5 . .
C12B C13B H13H 109.5 . .
H13G C13B H13H 109.5 . .
C12B C13B H13I 109.5 . .
H13G C13B H13I 109.5 . .
H13H C13B H13I 109.5 . .
C12B C14B H14G 109.5 . .
C12B C14B H14H 109.5 . .
H14G C14B H14H 109.5 . .
C12B C14B H14I 109.5 . .
H14G C14B H14I 109.5 . .
H14H C14B H14I 109.5 . .
C12B C15B H15G 109.5 . .
C12B C15B H15H 109.5 . .
H15G C15B H15H 109.5 . .
C12B C15B H15I 109.5 . .
H15G C15B H15I 109.5 . .
H15H C15B H15I 109.5 . .
O8B C16B O7B 131(2) . .
O8B C16B C17B 111(2) . .
O7B C16B C17B 118(2) . .
C20B C17B C18B 119.1(18) . .
C20B C17B C19B 108.5(17) . .
C18B C17B C19B 110.3(17) . .
C20B C17B C16B 104.6(16) . .
C18B C17B C16B 108.6(17) . .
C19B C17B C16B 104.6(16) . .
C17B C18B H18G 109.5 . .
C17B C18B H18H 109.5 . .
H18G C18B H18H 109.5 . .
C17B C18B H18I 109.5 . .
H18G C18B H18I 109.5 . .
H18H C18B H18I 109.5 . .
C17B C19B H19G 109.5 . .
C17B C19B H19H 109.5 . .
H19G C19B H19H 109.5 . .
C17B C19B H19I 109.5 . .
H19G C19B H19I 109.5 . .
H19H C19B H19I 109.5 . .
C17B C20B H20G 109.5 . .
C17B C20B H20H 109.5 . .
H20G C20B H20H 109.5 . .
C17B C20B H20I 109.5 . .
H20G C20B H20I 109.5 . .
H20H C20B H20I 109.5 . .
O10B C21B O9B 141(3) . .
O10B C21B C22B 114(3) . .
O9B C21B C22B 104(2) . .
C25B C22B C23B 113(2) . .
C25B C22B C24B 110.4(19) . .
C23B C22B C24B 114(2) . .
C25B C22B C21B 106.5(18) . .
C23B C22B C21B 107.7(18) . .
C24B C22B C21B 104.3(17) . .
C22B C23B H23G 109.5 . .
C22B C23B H23H 109.5 . .
H23G C23B H23H 109.5 . .
C22B C23B H23I 109.5 . .
H23G C23B H23I 109.5 . .
H23H C23B H23I 109.5 . .
C22B C24B H24G 109.5 . .
C22B C24B H24H 109.5 . .
H24G C24B H24H 109.5 . .
C22B C24B H24I 109.5 . .
H24G C24B H24I 109.5 . .
H24H C24B H24I 109.5 . .
C22B C25B H25G 109.5 . .
C22B C25B H25H 109.5 . .
H25G C25B H25H 109.5 . .
C22B C25B H25I 109.5 . .
H25G C25B H25I 109.5 . .
H25H C25B H25I 109.5 . .
O11B C26B O12B 138(3) . .
O11B C26B C27B 108(2) . .
O12B C26B C27B 111(2) . .
C30B C27B C28B 116.4(18) . .
C30B C27B C29B 109.0(17) . .
C28B C27B C29B 111.6(17) . .
C30B C27B C26B 106.7(17) . .
C28B C27B C26B 108.5(17) . .
C29B C27B C26B 103.6(16) . .
C27B C28B H28G 109.5 . .
C27B C28B H28H 109.5 . .
H28G C28B H28H 109.5 . .
C27B C28B H28I 109.5 . .
H28G C28B H28I 109.5 . .
H28H C28B H28I 109.5 . .
C27B C29B H29G 109.5 . .
C27B C29B H29H 109.5 . .
H29G C29B H29H 109.5 . .
C27B C29B H29I 109.5 . .
H29G C29B H29I 109.5 . .
H29H C29B H29I 109.5 . .
C27B C30B H30G 109.5 . .
C27B C30B H30H 109.5 . .
H30G C30B H30H 109.5 . .
C27B C30B H30I 109.5 . .
H30G C30B H30I 109.5 . .
H30H C30B H30I 109.5 . .
O14B C31B O13B 130(3) . .
O14B C31B C32B 120(3) . .
O13B C31B C32B 109(2) . .
C33B C32B C35B 113.5(19) . .
C33B C32B C34B 112.1(18) . .
C35B C32B C34B 109.2(18) . .
C33B C32B C31B 108.7(18) . .
C35B C32B C31B 110.1(18) . .
C34B C32B C31B 102.7(16) . .
C32B C33B H33G 109.5 . .
C32B C33B H33H 109.5 . .
H33G C33B H33H 109.5 . .
C32B C33B H33I 109.5 . .
H33G C33B H33I 109.5 . .
H33H C33B H33I 109.5 . .
C32B C34B H34G 109.5 . .
C32B C34B H34H 109.5 . .
H34G C34B H34H 109.5 . .
C32B C34B H34I 109.5 . .
H34G C34B H34I 109.5 . .
H34H C34B H34I 109.5 . .
C32B C35B H35G 109.5 . .
C32B C35B H35H 109.5 . .
H35G C35B H35H 109.5 . .
C32B C35B H35I 109.5 . .
H35G C35B H35I 109.5 . .
H35H C35B H35I 109.5 . .
O16B C36B O15B 133(3) . .
O16B C36B C37B 112(3) . .
O15B C36B C37B 113(2) . .
C40B C37B C38B 117.4(19) . .
C40B C37B C39B 109.4(18) . .
C38B C37B C39B 111.2(18) . .
C40B C37B C36B 108.1(18) . .
C38B C37B C36B 108.0(18) . .
C39B C37B C36B 101.5(17) . .
C37B C38B H38G 109.5 . .
C37B C38B H38H 109.5 . .
H38G C38B H38H 109.5 . .
C37B C38B H38I 109.5 . .
H38G C38B H38I 109.5 . .
H38H C38B H38I 109.5 . .
C37B C39B H39G 109.5 . .
C37B C39B H39H 109.5 . .
H39G C39B H39H 109.5 . .
C37B C39B H39I 109.5 . .
H39G C39B H39I 109.5 . .
H39H C39B H39I 109.5 . .
C37B C40B H40G 109.5 . .
C37B C40B H40H 109.5 . .
H40G C40B H40H 109.5 . .
C37B C40B H40I 109.5 . .
H40G C40B H40I 109.5 . .
H40H C40B H40I 109.5 . .
O17B C41B O18B 124(3) . .
O17B C41B C42B 121(3) . .
O18B C41B C42B 114(3) . .
C45B C42B C43B 114(2) . .
C45B C42B C44B 111(2) . .
C43B C42B C44B 111(2) . .
C45B C42B C41B 105.5(19) . .
C43B C42B C41B 109.8(19) . .
C44B C42B C41B 105.2(18) . .
C42B C43B H43G 109.5 . .
C42B C43B H43H 109.5 . .
H43G C43B H43H 109.5 . .
C42B C43B H43I 109.5 . .
H43G C43B H43I 109.5 . .
H43H C43B H43I 109.5 . .
C42B C44B H44G 109.5 . .
C42B C44B H44H 109.5 . .
H44G C44B H44H 109.5 . .
C42B C44B H44I 109.5 . .
H44G C44B H44I 109.5 . .
H44H C44B H44I 109.5 . .
C42B C45B H45G 109.5 . .
C42B C45B H45H 109.5 . .
H45G C45B H45H 109.5 . .
C42B C45B H45I 109.5 . .
H45G C45B H45I 109.5 . .
H45H C45B H45I 109.5 . .
O20B C46B O19B 130(2) . .
O20B C46B C47B 114(2) . .
O19B C46B C47B 116(3) . .
C50B C47B C48B 112.4(18) . .
C50B C47B C49B 113.8(19) . .
C48B C47B C49B 110.0(18) . .
C50B C47B C46B 107.7(17) . .
C48B C47B C46B 108.4(17) . .
C49B C47B C46B 104.1(17) . .
C47B C48B H48G 109.5 . .
C47B C48B H48H 109.5 . .
H48G C48B H48H 109.5 . .
C47B C48B H48I 109.5 . .
H48G C48B H48I 109.5 . .
H48H C48B H48I 109.5 . .
C47B C49B H49G 109.5 . .
C47B C49B H49H 109.5 . .
H49G C49B H49H 109.5 . .
C47B C49B H49I 109.5 . .
H49G C49B H49I 109.5 . .
H49H C49B H49I 109.5 . .
C47B C50B H50G 109.5 . .
C47B C50B H50H 109.5 . .
H50G C50B H50H 109.5 . .
C47B C50B H50I 109.5 . .
H50G C50B H50I 109.5 . .
H50H C50B H50I 109.5 . .
O22B C51B O21B 134(3) . .
O22B C51B C52B 111(3) . .
O21B C51B C52B 114(3) . .
C55B C52B C53B 113(2) . .
C55B C52B C54B 112(2) . .
C53B C52B C54B 111(2) . .
C55B C52B C51B 107.9(19) . .
C53B C52B C51B 109.9(19) . .
C54B C52B C51B 102.6(17) . .
C52B C53B H53G 109.5 . .
C52B C53B H53H 109.5 . .
H53G C53B H53H 109.5 . .
C52B C53B H53I 109.5 . .
H53G C53B H53I 109.5 . .
H53H C53B H53I 109.5 . .
C52B C54B H54G 109.5 . .
C52B C54B H54H 109.5 . .
H54G C54B H54H 109.5 . .
C52B C54B H54I 109.5 . .
H54G C54B H54I 109.5 . .
H54H C54B H54I 109.5 . .
C52B C55B H55G 109.5 . .
C52B C55B H55H 109.5 . .
H55G C55B H55H 109.5 . .
C52B C55B H55I 109.5 . .
H55G C55B H55I 109.5 . .
H55H C55B H55I 109.5 . .
C56B O23B Cr6B 119.7(17) . .
C56B O24B Cr7B 131.8(15) . .
O24B C56B O23B 136(2) . .
O24B C56B C57B 112.5(18) . .
O23B C56B C57B 108.5(17) . .
C60B C57B C58B 117(2) . .
C60B C57B C59B 109.1(19) . .
C58B C57B C59B 109.5(19) . .
C60B C57B C56B 107.5(17) . .
C58B C57B C56B 107.9(17) . .
C59B C57B C56B 104.9(18) . .
C57B C58B H58G 109.5 . .
C57B C58B H58H 109.5 . .
H58G C58B H58H 109.5 . .
C57B C58B H58I 109.5 . .
H58G C58B H58I 109.5 . .
H58H C58B H58I 109.5 . .
C57B C59B H59G 109.5 . .
C57B C59B H59H 109.5 . .
H59G C59B H59H 109.5 . .
C57B C59B H59I 109.5 . .
H59G C59B H59I 109.5 . .
H59H C59B H59I 109.5 . .
C57B C60B H60G 109.5 . .
C57B C60B H60H 109.5 . .
H60G C60B H60H 109.5 . .
C57B C60B H60I 109.5 . .
H60G C60B H60I 109.5 . .
H60H C60B H60I 109.5 . .
O25B C61B O26B 133(3) . .
O25B C61B C62B 113(3) . .
O26B C61B C62B 113(2) . .
C63B C62B C65B 112.7(18) . .
C63B C62B C64B 112.7(18) . .
C65B C62B C64B 110.8(18) . .
C63B C62B C61B 109.8(18) . .
C65B C62B C61B 107.8(17) . .
C64B C62B C61B 102.4(16) . .
C62B C63B H63G 109.5 . .
C62B C63B H63H 109.5 . .
H63G C63B H63H 109.5 . .
C62B C63B H63I 109.5 . .
H63G C63B H63I 109.5 . .
H63H C63B H63I 109.5 . .
C62B C64B H64G 109.5 . .
C62B C64B H64H 109.5 . .
H64G C64B H64H 109.5 . .
C62B C64B H64I 109.5 . .
H64G C64B H64I 109.5 . .
H64H C64B H64I 109.5 . .
C62B C65B H65G 109.5 . .
C62B C65B H65H 109.5 . .
H65G C65B H65H 109.5 . .
C62B C65B H65I 109.5 . .
H65G C65B H65I 109.5 . .
H65H C65B H65I 109.5 . .
O29B C66B O30B 135(3) . .
O29B C66B C67B 116(2) . .
O30B C66B C67B 109(2) . .
C70B C67B C68B 115.9(19) . .
C70B C67B C69B 108.8(18) . .
C68B C67B C69B 109.9(18) . .
C70B C67B C66B 109.8(18) . .
C68B C67B C66B 107.4(17) . .
C69B C67B C66B 104.4(17) . .
C67B C68B H68G 109.5 . .
C67B C68B H68H 109.5 . .
H68G C68B H68H 109.5 . .
C67B C68B H68I 109.5 . .
H68G C68B H68I 109.5 . .
H68H C68B H68I 109.5 . .
C67B C69B H69G 109.5 . .
C67B C69B H69H 109.5 . .
H69G C69B H69H 109.5 . .
C67B C69B H69I 109.5 . .
H69G C69B H69I 109.5 . .
H69H C69B H69I 109.5 . .
C67B C70B H70G 109.5 . .
C67B C70B H70H 109.5 . .
H70G C70B H70H 109.5 . .
C67B C70B H70I 109.5 . .
H70G C70B H70I 109.5 . .
H70H C70B H70I 109.5 . .
O28B C71B O27B 124(3) . .
O28B C71B C72B 120(3) . .
O27B C71B C72B 116(3) . .
C73B C72B C76B 125(3) . .
C73B C72B C71B 117(2) . .
C76B C72B C71B 118(2) . .
C72B C73B C74B 118(2) . .
C72B C73B H73B 121 . .
C74B C73B H73B 121 . .
N83B C74B C73B 114(2) . .
N83B C74B H74B 122.8 . .
C73B C74B H74B 122.8 . .
N83B C75B C76B 115(2) . .
N83B C75B H75B 122.6 . .
C76B C75B H75B 122.6 . .
C72B C76B C75B 118(2) . .
C72B C76B H76B 121 . .
C75B C76B H76B 121 . .
O32B C77B O31B 146(4) . .
O32B C77B C78B 116(3) . .
O31B C77B C78B 99(3) . .
C79B C78B C82B 116(3) . .
C79B C78B C77B 128(3) . .
C82B C78B C77B 115(3) . .
C78B C79B C80B 119(3) . .
C78B C79B H79B 120.5 . .
C80B C79B H79B 120.5 . .
N84B C80B C79B 124(2) . .
N84B C80B H80B 118.1 . .
C79B C80B H80B 118.1 . .
N84B C81B C82B 121(2) . .
N84B C81B H81B 119.3 . .
C82B C81B H81B 119.3 . .
C81B C82B C78B 121(2) . .
C81B C82B H82B 119.6 . .
C78B C82B H82B 119.6 . .
C75B N83B C74B 130(2) . .
C75B N83B Co2D 118.2(15) . 6_576
C74B N83B Co2D 111.6(15) . 6_576
C75B N83B Fe2D 118.2(15) . 6_576
C74B N83B Fe2D 111.6(15) . 6_576
Co2D N83B Fe2D 0 6_576 6_576
C80B N84B C81B 119(2) . .
C80B N84B Fe3C 122.3(16) . .
C81B N84B Fe3C 117.7(15) . .
C92B C91B H91G 109.5 . .
C92B C91B H91H 109.5 . .
H91G C91B H91H 109.5 . .
C92B C91B H91I 109.5 . .
H91G C91B H91I 109.5 . .
H91H C91B H91I 109.5 . .
C93B C92B C91B 112(2) . .
C93B C92B H92E 109.2 . .
C91B C92B H92E 109.2 . .
C93B C92B H92F 109.2 . .
C91B C92B H92F 109.2 . .
H92E C92B H92F 107.9 . .
N94B C93B C92B 111.6(19) . .
N94B C93B H93E 109.3 . .
C92B C93B H93E 109.3 . .
N94B C93B H93F 109.3 . .
C92B C93B H93F 109.3 . .
H93E C93B H93F 108 . .
C93B N94B C95B 113.0(19) . .
C93B N94B H94E 109 . .
C95B N94B H94E 109 . .
C93B N94B H94F 109 . .
C95B N94B H94F 109 . .
H94E N94B H94F 107.8 . .
C96B C95B N94B 105(2) . .
C96B C95B H95E 110.8 . .
N94B C95B H95E 110.8 . .
C96B C95B H95F 110.8 . .
N94B C95B H95F 110.8 . .
H95E C95B H95F 108.9 . .
C95B C96B C97B 107(2) . .
C95B C96B H96E 110.4 . .
C97B C96B H96E 110.4 . .
C95B C96B H96F 110.4 . .
C97B C96B H96F 110.4 . .
H96E C96B H96F 108.6 . .
C96B C97B H97G 109.5 . .
C96B C97B H97H 109.5 . .
H97G C97B H97H 109.5 . .
C96B C97B H97I 109.5 . .
H97G C97B H97I 109.5 . .
H97H C97B H97I 109.5 . .
O2C C1C O1C 127(2) . .
O2C C1C C2C 122(2) . .
O1C C1C C2C 111(2) . .
C5C C2C C3C 110.1(18) . .
C5C C2C C4C 112.7(18) . .
C3C C2C C4C 114.1(18) . .
C5C C2C C1C 108.3(17) . .
C3C C2C C1C 109.7(17) . .
C4C C2C C1C 101.5(16) . .
C2C C3C H3CA 109.5 . .
C2C C3C H3CB 109.5 . .
H3CA C3C H3CB 109.5 . .
C2C C3C H3CC 109.5 . .
H3CA C3C H3CC 109.5 . .
H3CB C3C H3CC 109.5 . .
C2C C4C H4CA 109.5 . .
C2C C4C H4CB 109.5 . .
H4CA C4C H4CB 109.5 . .
C2C C4C H4CC 109.5 . .
H4CA C4C H4CC 109.5 . .
H4CB C4C H4CC 109.5 . .
C2C C5C H5CA 109.5 . .
C2C C5C H5CB 109.5 . .
H5CA C5C H5CB 109.5 . .
C2C C5C H5CC 109.5 . .
H5CA C5C H5CC 109.5 . .
H5CB C5C H5CC 109.5 . .
C6C O3C Fe1C 121.7(11) . .
C6C O4C Fe3C 129.0(12) . .
O4C C6C O3C 136.6(17) . .
O4C C6C C7C 116.2(16) . .
O3C C6C C7C 107.2(15) . .
C10C C7C C8C 110.6(18) . .
C10C C7C C9C 106.4(17) . .
C8C C7C C9C 112.2(18) . .
C10C C7C C6C 110.7(16) . .
C8C C7C C6C 109.5(15) . .
C9C C7C C6C 107.4(15) . .
C7C C8C H8CA 109.5 . .
C7C C8C H8CB 109.5 . .
H8CA C8C H8CB 109.5 . .
C7C C8C H8CC 109.5 . .
H8CA C8C H8CC 109.5 . .
H8CB C8C H8CC 109.5 . .
C7C C9C H9CA 109.5 . .
C7C C9C H9CB 109.5 . .
H9CA C9C H9CB 109.5 . .
C7C C9C H9CC 109.5 . .
H9CA C9C H9CC 109.5 . .
H9CB C9C H9CC 109.5 . .
C7C C10C H10J 109.5 . .
C7C C10C H10K 109.5 . .
H10J C10C H10K 109.5 . .
C7C C10C H10L 109.5 . .
H10J C10C H10L 109.5 . .
H10K C10C H10L 109.5 . .
O5C C11C O6C 131(3) . .
O5C C11C C12C 119(3) . .
O6C C11C C12C 110(3) . .
C13C C12C C15C 115(2) . .
C13C C12C C14C 112(2) . .
C15C C12C C14C 111(2) . .
C13C C12C C11C 107.6(18) . .
C15C C12C C11C 107.1(19) . .
C14C C12C C11C 102.7(17) . .
C12C C13C H13J 109.5 . .
C12C C13C H13K 109.5 . .
H13J C13C H13K 109.5 . .
C12C C13C H13L 109.5 . .
H13J C13C H13L 109.5 . .
H13K C13C H13L 109.5 . .
C12C C14C H14J 109.5 . .
C12C C14C H14K 109.5 . .
H14J C14C H14K 109.5 . .
C12C C14C H14L 109.5 . .
H14J C14C H14L 109.5 . .
H14K C14C H14L 109.5 . .
C12C C15C H15J 109.5 . .
C12C C15C H15K 109.5 . .
H15J C15C H15K 109.5 . .
C12C C15C H15L 109.5 . .
H15J C15C H15L 109.5 . .
H15K C15C H15L 109.5 . .
O8C C16C O7C 133(2) . .
O8C C16C C17C 114(2) . .
O7C C16C C17C 113(2) . .
C18C C17C C20C 113.4(19) . .
C18C C17C C19C 110.5(19) . .
C20C C17C C19C 110.8(19) . .
C18C C17C C16C 108.0(18) . .
C20C C17C C16C 108.4(18) . .
C19C C17C C16C 105.4(17) . .
C17C C18C H18J 109.5 . .
C17C C18C H18K 109.5 . .
H18J C18C H18K 109.5 . .
C17C C18C H18L 109.5 . .
H18J C18C H18L 109.5 . .
H18K C18C H18L 109.5 . .
C17C C19C H19J 109.5 . .
C17C C19C H19K 109.5 . .
H19J C19C H19K 109.5 . .
C17C C19C H19L 109.5 . .
H19J C19C H19L 109.5 . .
H19K C19C H19L 109.5 . .
C17C C20C H20J 109.5 . .
C17C C20C H20K 109.5 . .
H20J C20C H20K 109.5 . .
C17C C20C H20L 109.5 . .
H20J C20C H20L 109.5 . .
H20K C20C H20L 109.5 . .
O10C C21C O9C 127.5(19) . .
O10C C21C C22C 119(2) . .
O9C C21C C22C 114(2) . .
C23C C22C C25C 112.5(17) . .
C23C C22C C24C 112.3(17) . .
C25C C22C C24C 107.7(16) . .
C23C C22C C21C 111.1(16) . .
C25C C22C C21C 107.4(16) . .
C24C C22C C21C 105.4(15) . .
C22C C23C H23J 109.5 . .
C22C C23C H23K 109.5 . .
H23J C23C H23K 109.5 . .
C22C C23C H23L 109.5 . .
H23J C23C H23L 109.5 . .
H23K C23C H23L 109.5 . .
C22C C24C H24J 109.5 . .
C22C C24C H24K 109.5 . .
H24J C24C H24K 109.5 . .
C22C C24C H24L 109.5 . .
H24J C24C H24L 109.5 . .
H24K C24C H24L 109.5 . .
C22C C25C H25J 109.5 . .
C22C C25C H25K 109.5 . .
H25J C25C H25K 109.5 . .
C22C C25C H25L 109.5 . .
H25J C25C H25L 109.5 . .
H25K C25C H25L 109.5 . .
O11C C26C O12C 127(2) . .
O11C C26C C27C 110(2) . .
O12C C26C C27C 122(2) . .
C28C C27C C30C 113.4(18) . .
C28C C27C C29C 111.1(18) . .
C30C C27C C29C 109.5(18) . .
C28C C27C C26C 112.4(18) . .
C30C C27C C26C 105.7(17) . .
C29C C27C C26C 104.2(16) . .
C27C C28C H28J 109.5 . .
C27C C28C H28K 109.5 . .
H28J C28C H28K 109.5 . .
C27C C28C H28L 109.5 . .
H28J C28C H28L 109.5 . .
H28K C28C H28L 109.5 . .
C27C C29C H29J 109.5 . .
C27C C29C H29K 109.5 . .
H29J C29C H29K 109.5 . .
C27C C29C H29L 109.5 . .
H29J C29C H29L 109.5 . .
H29K C29C H29L 109.5 . .
C27C C30C H30J 109.5 . .
C27C C30C H30K 109.5 . .
H30J C30C H30K 109.5 . .
C27C C30C H30L 109.5 . .
H30J C30C H30L 109.5 . .
H30K C30C H30L 109.5 . .
O1D C1D O2D 135(2) . .
O1D C1D C2D 121(3) . .
O2D C1D C2D 104(2) . .
C5D C2D C3D 114.7(19) . .
C5D C2D C4D 109.0(18) . .
C3D C2D C4D 112.1(19) . .
C5D C2D C1D 106.1(17) . .
C3D C2D C1D 109.2(18) . .
C4D C2D C1D 105.2(17) . .
C2D C3D H3DA 109.5 . .
C2D C3D H3DB 109.5 . .
H3DA C3D H3DB 109.5 . .
C2D C3D H3DC 109.5 . .
H3DA C3D H3DC 109.5 . .
H3DB C3D H3DC 109.5 . .
C2D C4D H4DA 109.5 . .
C2D C4D H4DB 109.5 . .
H4DA C4D H4DB 109.5 . .
C2D C4D H4DC 109.5 . .
H4DA C4D H4DC 109.5 . .
H4DB C4D H4DC 109.5 . .
C2D C5D H5DA 109.5 . .
C2D C5D H5DB 109.5 . .
H5DA C5D H5DB 109.5 . .
C2D C5D H5DC 109.5 . .
H5DA C5D H5DC 109.5 . .
H5DB C5D H5DC 109.5 . .
O4D C6D O3D 128(2) . .
O4D C6D C7D 113(2) . .
O3D C6D C7D 119(2) . .
C10D C7D C8D 113.9(19) . .
C10D C7D C9D 108.5(19) . .
C8D C7D C9D 113(2) . .
C10D C7D C6D 107.9(18) . .
C8D C7D C6D 109.3(17) . .
C9D C7D C6D 104.1(18) . .
C7D C8D H8DA 109.5 . .
C7D C8D H8DB 109.5 . .
H8DA C8D H8DB 109.5 . .
C7D C8D H8DC 109.4 . .
H8DA C8D H8DC 109.5 . .
H8DB C8D H8DC 109.5 . .
C7D C9D H9DA 109.4 . .
C7D C9D H9DB 109.5 . .
H9DA C9D H9DB 109.5 . .
C7D C9D H9DC 109.5 . .
H9DA C9D H9DC 109.5 . .
H9DB C9D H9DC 109.5 . .
C7D C10D H10M 109.4 . .
C7D C10D H10N 109.6 . .
H10M C10D H10N 109.5 . .
C7D C10D H10O 109.4 . .
H10M C10D H10O 109.5 . .
H10N C10D H10O 109.5 . .
C11D O6D Fe3D 129.9(13) . .
C16D O7D Fe2D 127.7(13) . .
O5D C11D O6D 131(2) . .
O5D C11D C12D 114.7(19) . .
O6D C11D C12D 110.3(17) . .
C13D C12D C15D 112.4(19) . .
C13D C12D C14D 113.4(18) . .
C15D C12D C14D 107.4(19) . .
C13D C12D C11D 110.3(17) . .
C15D C12D C11D 107.9(18) . .
C14D C12D C11D 105.0(15) . .
C12D C13D H13M 109.5 . .
C12D C13D H13N 109.5 . .
H13M C13D H13N 109.5 . .
C12D C13D H13O 109.5 . .
H13M C13D H13O 109.5 . .
H13N C13D H13O 109.5 . .
C12D C14D H14M 109.5 . .
C12D C14D H14N 109.5 . .
H14M C14D H14N 109.5 . .
C12D C14D H14O 109.5 . .
H14M C14D H14O 109.5 . .
H14N C14D H14O 109.5 . .
C12D C15D H15M 109.5 . .
C12D C15D H15N 109.5 . .
H15M C15D H15N 109.5 . .
C12D C15D H15O 109.5 . .
H15M C15D H15O 109.5 . .
H15N C15D H15O 109.5 . .
O8D C16D O7D 132(2) . .
O8D C16D C17D 122(2) . .
O7D C16D C17D 106(2) . .
C20D C17D C18D 113.0(19) . .
C20D C17D C19D 110.8(19) . .
C18D C17D C19D 110.5(19) . .
C20D C17D C16D 108.9(17) . .
C18D C17D C16D 109.9(18) . .
C19D C17D C16D 103.3(16) . .
C17D C18D H18M 109.5 . .
C17D C18D H18N 109.5 . .
H18M C18D H18N 109.5 . .
C17D C18D H18O 109.5 . .
H18M C18D H18O 109.5 . .
H18N C18D H18O 109.5 . .
C17D C19D H19M 109.5 . .
C17D C19D H19N 109.5 . .
H19M C19D H19N 109.5 . .
C17D C19D H19O 109.5 . .
H19M C19D H19O 109.5 . .
H19N C19D H19O 109.5 . .
C17D C20D H20M 109.5 . .
C17D C20D H20N 109.5 . .
H20M C20D H20N 109.5 . .
C17D C20D H20O 109.5 . .
H20M C20D H20O 109.5 . .
H20N C20D H20O 109.5 . .
O9D C21D O10D 132(2) . .
O9D C21D C22D 120(3) . .
O10D C21D C22D 107(2) . .
C25D C22D C23D 115.5(18) . .
C25D C22D C24D 109.6(18) . .
C23D C22D C24D 112.6(18) . .
C25D C22D C21D 106.9(17) . .
C23D C22D C21D 108.1(17) . .
C24D C22D C21D 103.3(16) . .
C22D C23D H23M 109.5 . .
C22D C23D H23N 109.5 . .
H23M C23D H23N 109.5 . .
C22D C23D H23O 109.5 . .
H23M C23D H23O 109.5 . .
H23N C23D H23O 109.5 . .
C22D C24D H24M 109.5 . .
C22D C24D H24N 109.5 . .
H24M C24D H24N 109.5 . .
C22D C24D H24O 109.5 . .
H24M C24D H24O 109.5 . .
H24N C24D H24O 109.5 . .
C22D C25D H25M 109.5 . .
C22D C25D H25N 109.5 . .
H25M C25D H25N 109.5 . .
C22D C25D H25O 109.5 . .
H25M C25D H25O 109.5 . .
H25N C25D H25O 109.5 . .
O12D C26D O11D 125(2) . .
O12D C26D C27D 107(2) . .
O11D C26D C27D 121(2) . .
C28D C27D C30D 119(2) . .
C28D C27D C29D 108.9(19) . .
C30D C27D C29D 107.9(19) . .
C28D C27D C26D 109.2(18) . .
C30D C27D C26D 107.2(18) . .
C29D C27D C26D 103.8(17) . .
C27D C28D H28M 109.5 . .
C27D C28D H28N 109.5 . .
H28M C28D H28N 109.5 . .
C27D C28D H28O 109.5 . .
H28M C28D H28O 109.5 . .
H28N C28D H28O 109.5 . .
C27D C29D H29M 109.5 . .
C27D C29D H29N 109.5 . .
H29M C29D H29N 109.5 . .
C27D C29D H29O 109.5 . .
H29M C29D H29O 109.5 . .
H29N C29D H29O 109.5 . .
C27D C30D H30M 109.5 . .
C27D C30D H30N 109.5 . .
H30M C30D H30N 109.5 . .
C27D C30D H30O 109.5 . .
H30M C30D H30O 109.5 . .
H30N C30D H30O 109.5 . .
F1 Cr1 O28 97.5(6) . .
F1 Cr1 F2 86.5(4) . .
O28 Cr1 F2 175.7(5) . .
F1 Cr1 O1 178.1(6) . .
O28 Cr1 O1 84.3(6) . .
F2 Cr1 O1 91.7(5) . .
F1 Cr1 O32 92.3(5) . .
O28 Cr1 O32 93.4(5) . .
F2 Cr1 O32 88.1(4) . .
O1 Cr1 O32 88.1(5) . .
F1 Cr1 O3 90.5(5) . .
O28 Cr1 O3 88.0(5) . .
F2 Cr1 O3 90.3(5) . .
O1 Cr1 O3 89.0(5) . .
O32 Cr1 O3 176.6(6) . .
F2 Cr2 F3 87.4(4) . .
F2 Cr2 O2 95.6(5) . .
F3 Cr2 O2 176.9(6) . .
F2 Cr2 O7 88.6(4) . .
F3 Cr2 O7 92.0(6) . .
O2 Cr2 O7 87.3(6) . .
F2 Cr2 O5 178.8(7) . .
F3 Cr2 O5 91.6(6) . .
O2 Cr2 O5 85.3(6) . .
O7 Cr2 O5 92.1(6) . .
F2 Cr2 O4 90.5(4) . .
F3 Cr2 O4 89.4(6) . .
O2 Cr2 O4 91.3(6) . .
O7 Cr2 O4 178.3(7) . .
O5 Cr2 O4 88.8(6) . .
F3 Cr3 O8 90.8(6) . .
F3 Cr3 F4 88.2(5) . .
O8 Cr3 F4 88.6(6) . .
F3 Cr3 O9 177.3(7) . .
O8 Cr3 O9 86.6(7) . .
F4 Cr3 O9 92.3(7) . .
F3 Cr3 O6 94.4(6) . .
O8 Cr3 O6 93.9(7) . .
F4 Cr3 O6 176.4(7) . .
O9 Cr3 O6 85.3(7) . .
F3 Cr3 O11 88.0(5) . .
O8 Cr3 O11 178.8(6) . .
F4 Cr3 O11 91.7(6) . .
O9 Cr3 O11 94.6(7) . .
O6 Cr3 O11 85.9(7) . .
F5 Cr4 F4 88.8(5) . .
F5 Cr4 O10 179.1(6) . .
F4 Cr4 O10 91.3(7) . .
F5 Cr4 O12 87.9(6) . .
F4 Cr4 O12 91.4(6) . .
O10 Cr4 O12 92.9(7) . .
F5 Cr4 O15 91.1(6) . .
F4 Cr4 O15 89.7(6) . .
O10 Cr4 O15 88.0(7) . .
O12 Cr4 O15 178.6(9) . .
F5 Cr4 O13 92.9(8) . .
F4 Cr4 O13 178.3(9) . .
O10 Cr4 O13 87.1(9) . .
O12 Cr4 O13 88.3(8) . .
O15 Cr4 O13 90.7(7) . .
F6 Cr5 O17 90.9(7) . .
F6 Cr5 O16 90.1(6) . .
O17 Cr5 O16 87.6(7) . .
F6 Cr5 F5 90.4(5) . .
O17 Cr5 F5 178.3(7) . .
O16 Cr5 F5 91.3(6) . .
F6 Cr5 O14 175.1(8) . .
O17 Cr5 O14 85.1(8) . .
O16 Cr5 O14 92.7(8) . .
F5 Cr5 O14 93.6(7) . .
F6 Cr5 O19 92.1(6) . .
O17 Cr5 O19 90.9(7) . .
O16 Cr5 O19 177.4(7) . .
F5 Cr5 O19 90.1(6) . .
O14 Cr5 O19 85.1(8) . .
F7 Cr6 F6 90.5(5) . .
F7 Cr6 O23 93.4(6) . .
F6 Cr6 O23 93.1(6) . .
F7 Cr6 O21 93.2(7) . .
F6 Cr6 O21 173.9(8) . .
O23 Cr6 O21 91.6(8) . .
F7 Cr6 O20 88.3(6) . .
F6 Cr6 O20 90.2(7) . .
O23 Cr6 O20 176.3(8) . .
O21 Cr6 O20 85.0(8) . .
F7 Cr6 O18 177.6(7) . .
F6 Cr6 O18 91.7(7) . .
O23 Cr6 O18 85.6(8) . .
O21 Cr6 O18 84.7(9) . .
O20 Cr6 O18 92.7(8) . .
F8 Cr7 F7 87.8(5) . .
F8 Cr7 O25 95.1(6) . .
F7 Cr7 O25 176.8(6) . .
F8 Cr7 O22 178.7(6) . .
F7 Cr7 O22 91.1(6) . .
O25 Cr7 O22 85.9(7) . .
F8 Cr7 O29 92.8(5) . .
F7 Cr7 O29 87.6(5) . .
O25 Cr7 O29 93.3(6) . .
O22 Cr7 O29 87.9(6) . .
F8 Cr7 O24 91.2(5) . .
F7 Cr7 O24 90.8(5) . .
O25 Cr7 O24 88.0(6) . .
O22 Cr7 O24 88.2(6) . .
O29 Cr7 O24 175.7(7) . .
F8A Cr1A O28A 98.1(7) . .
F8A Cr1A O32A 91.6(6) . .
O28A Cr1A O32A 94.8(6) . .
F8A Cr1A O3A 88.1(6) . .
O28A Cr1A O3A 86.9(6) . .
O32A Cr1A O3A 178.3(6) . .
F8A Cr1A F1A 88.1(5) . .
O28A Cr1A F1A 173.4(8) . .
O32A Cr1A F1A 87.5(5) . .
O3A Cr1A F1A 90.8(6) . .
F8A Cr1A O1A 177.3(7) . .
O28A Cr1A O1A 84.5(9) . .
O32A Cr1A O1A 87.4(7) . .
O3A Cr1A O1A 92.8(7) . .
F1A Cr1A O1A 89.4(7) . .
F1A Cr2A O7A 89.5(7) . .
F1A Cr2A O2A 92.3(7) . .
O7A Cr2A O2A 86.9(8) . .
F1A Cr2A F2A 87.4(5) . .
O7A Cr2A F2A 93.3(6) . .
O2A Cr2A F2A 179.6(8) . .
F1A Cr2A O4A 91.7(6) . .
O7A Cr2A O4A 176.2(8) . .
O2A Cr2A O4A 89.4(8) . .
F2A Cr2A O4A 90.4(6) . .
F1A Cr2A O5A 177.8(7) . .
O7A Cr2A O5A 91.3(8) . .
O2A Cr2A O5A 89.9(9) . .
F2A Cr2A O5A 90.5(7) . .
O4A Cr2A O5A 87.7(7) . .
O6A Cr3A O9A 83.3(10) . .
O6A Cr3A F3A 177.6(7) . .
O9A Cr3A F3A 94.6(9) . .
O6A Cr3A F2A 93.6(8) . .
O9A Cr3A F2A 176.8(9) . .
F3A Cr3A F2A 88.5(5) . .
O6A Cr3A O8A 91.8(9) . .
O9A Cr3A O8A 87.5(7) . .
F3A Cr3A O8A 89.3(7) . .
F2A Cr3A O8A 93.2(6) . .
O6A Cr3A O11A 86.9(8) . .
O9A Cr3A O11A 89.3(7) . .
F3A Cr3A O11A 91.9(6) . .
F2A Cr3A O11A 90.0(6) . .
O8A Cr3A O11A 176.6(7) . .
F4A Cr4A O15A 95.1(8) . .
F4A Cr4A O13A 93.5(7) . .
O15A Cr4A O13A 92.9(7) . .
F4A Cr4A F3A 88.5(6) . .
O15A Cr4A F3A 175.0(8) . .
O13A Cr4A F3A 90.3(6) . .
F4A Cr4A O12A 87.6(7) . .
O15A Cr4A O12A 86.5(7) . .
O13A Cr4A O12A 178.8(8) . .
F3A Cr4A O12A 90.2(6) . .
F4A Cr4A O10A 177.7(7) . .
O15A Cr4A O10A 86.6(9) . .
O13A Cr4A O10A 88.1(8) . .
F3A Cr4A O10A 89.7(7) . .
O12A Cr4A O10A 90.9(8) . .
F5A Cr5A F4A 89.3(6) . .
F5A Cr5A O19A 90.0(6) . .
F4A Cr5A O19A 89.8(8) . .
F5A Cr5A O17A 93.5(8) . .
F4A Cr5A O17A 177.2(7) . .
O19A Cr5A O17A 89.9(9) . .
F5A Cr5A O14A 88.0(7) . .
F4A Cr5A O14A 92.2(7) . .
O19A Cr5A O14A 177.2(9) . .
O17A Cr5A O14A 88.3(9) . .
F5A Cr5A O16A 178.8(8) . .
F4A Cr5A O16A 91.7(7) . .
O19A Cr5A O16A 90.6(7) . .
O17A Cr5A O16A 85.5(9) . .
O14A Cr5A O16A 91.4(7) . .
O21A Cr6A F6A 96.8(8) . .
O21A Cr6A O18A 83.5(9) . .
F6A Cr6A O18A 179.7(9) . .
O21A Cr6A F5A 175.3(8) . .
F6A Cr6A F5A 87.7(6) . .
O18A Cr6A F5A 92.0(8) . .
O21A Cr6A O20A 87.4(8) . .
F6A Cr6A O20A 89.8(6) . .
O18A Cr6A O20A 90.2(8) . .
F5A Cr6A O20A 91.3(7) . .
O21A Cr6A O23A 91.7(8) . .
F6A Cr6A O23A 90.6(6) . .
O18A Cr6A O23A 89.4(7) . .
F5A Cr6A O23A 89.5(7) . .
O20A Cr6A O23A 179.1(9) . .
F7A Cr7A O22A 178.3(6) . .
F7A Cr7A O25A 95.9(7) . .
O22A Cr7A O25A 84.7(9) . .
F7A Cr7A O24A 91.1(7) . .
O22A Cr7A O24A 90.6(8) . .
O25A Cr7A O24A 85.6(7) . .
F7A Cr7A F6A 87.3(5) . .
O22A Cr7A F6A 92.2(7) . .
O25A Cr7A F6A 175.7(7) . .
O24A Cr7A F6A 91.5(6) . .
F7A Cr7A O29A 91.9(6) . .
O22A Cr7A O29A 86.5(8) . .
O25A Cr7A O29A 94.4(6) . .
O24A Cr7A O29A 177.0(8) . .
F6A Cr7A O29A 88.3(5) . .
O2B Cr1B F8B 176.1(6) . .
O2B Cr1B O30B 87.8(7) . .
F8B Cr1B O30B 94.1(7) . .
O2B Cr1B O32B 85.7(8) . .
F8B Cr1B O32B 90.8(7) . .
O30B Cr1B O32B 93.5(7) . .
O2B Cr1B F1B 89.5(7) . .
F8B Cr1B F1B 88.7(6) . .
O30B Cr1B F1B 176.5(8) . .
O32B Cr1B F1B 88.6(6) . .
O2B Cr1B O4B 93.1(8) . .
F8B Cr1B O4B 90.4(6) . .
O30B Cr1B O4B 87.9(7) . .
O32B Cr1B O4B 178.1(8) . .
F1B Cr1B O4B 90.0(6) . .
O5B Cr2B O3B 88.1(9) . .
O5B Cr2B F1B 177.7(8) . .
O3B Cr2B F1B 94.1(6) . .
O5B Cr2B F2B 93.2(7) . .
O3B Cr2B F2B 88.0(6) . .
F1B Cr2B F2B 87.6(6) . .
O5B Cr2B O1B 86.2(9) . .
O3B Cr2B O1B 94.4(7) . .
F1B Cr2B O1B 92.8(8) . .
F2B Cr2B O1B 177.5(6) . .
O5B Cr2B O7B 87.2(9) . .
O3B Cr2B O7B 175.2(9) . .
F1B Cr2B O7B 90.7(8) . .
F2B Cr2B O7B 92.2(7) . .
O1B Cr2B O7B 85.4(8) . .
F3B Cr3B O6B 178.2(9) . .
F3B Cr3B O8B 89.0(9) . .
O6B Cr3B O8B 89.4(10) . .
F3B Cr3B F2B 86.9(7) . .
O6B Cr3B F2B 92.3(8) . .
O8B Cr3B F2B 93.5(6) . .
F3B Cr3B O9B 94.1(9) . .
O6B Cr3B O9B 86.8(11) . .
O8B Cr3B O9B 88.2(7) . .
F2B Cr3B O9B 178.0(9) . .
F3B Cr3B O11B 90.9(8) . .
O6B Cr3B O11B 90.8(10) . .
O8B Cr3B O11B 177.4(8) . .
F2B Cr3B O11B 89.0(6) . .
O9B Cr3B O11B 89.3(7) . .
O10B Cr4B F3B 91.1(9) . .
O10B Cr4B F4B 176.1(11) . .
F3B Cr4B F4B 91.1(7) . .
O10B Cr4B O12B 94.6(11) . .
F3B Cr4B O12B 89.1(7) . .
F4B Cr4B O12B 88.7(7) . .
O10B Cr4B O15B 84.0(12) . .
F3B Cr4B O15B 91.0(8) . .
F4B Cr4B O15B 92.7(9) . .
O12B Cr4B O15B 178.6(10) . .
O10B Cr4B O13B 86.8(9) . .
F3B Cr4B O13B 177.1(9) . .
F4B Cr4B O13B 91.2(8) . .
O12B Cr4B O13B 89.1(8) . .
O15B Cr4B O13B 90.7(8) . .
O17B Cr5B F4B 177.0(10) . .
O17B Cr5B F5B 90.5(9) . .
F4B Cr5B F5B 91.2(8) . .
O17B Cr5B O16B 88.7(12) . .
F4B Cr5B O16B 93.7(10) . .
F5B Cr5B O16B 92.6(6) . .
O17B Cr5B O19B 87.2(11) . .
F4B Cr5B O19B 90.4(8) . .
F5B Cr5B O19B 87.0(6) . .
O16B Cr5B O19B 175.9(12) . .
O17B Cr5B O14B 86.0(11) . .
F4B Cr5B O14B 92.2(11) . .
F5B Cr5B O14B 175.3(12) . .
O16B Cr5B O14B 90.5(8) . .
O19B Cr5B O14B 89.6(8) . .
O21B Cr6B F5B 173.9(8) . .
O21B Cr6B O20B 87.5(9) . .
F5B Cr6B O20B 92.7(7) . .
O21B Cr6B F6B 96.9(8) . .
F5B Cr6B F6B 89.2(7) . .
O20B Cr6B F6B 90.3(6) . .
O21B Cr6B O23B 88.6(10) . .
F5B Cr6B O23B 91.0(9) . .
O20B Cr6B O23B 175.4(12) . .
F6B Cr6B O23B 92.6(7) . .
O21B Cr6B O18B 83.0(11) . .
F5B Cr6B O18B 90.9(10) . .
O20B Cr6B O18B 90.6(9) . .
F6B Cr6B O18B 179.1(9) . .
O23B Cr6B O18B 86.5(9) . .
F7B Cr7B O27B 91.7(6) . .
F7B Cr7B O25B 96.7(8) . .
O27B Cr7B O25B 94.3(6) . .
F7B Cr7B F6B 83.5(6) . .
O27B Cr7B F6B 87.9(5) . .
O25B Cr7B F6B 177.7(7) . .
F7B Cr7B O24B 88.8(8) . .
O27B Cr7B O24B 178.1(6) . .
O25B Cr7B O24B 87.5(7) . .
F6B Cr7B O24B 90.3(6) . .
F7B Cr7B O22B 175.1(8) . .
O27B Cr7B O22B 89.9(8) . .
O25B Cr7B O22B 87.8(9) . .
F6B Cr7B O22B 91.9(7) . .
O24B Cr7B O22B 89.5(9) . .
Cr1 F1 Ni1 120.7(5) . .
Cr2 F2 Cr1 122.7(5) . .
Cr3 F3 Cr2 122.4(6) . .
Cr3 F4 Cr4 123.6(6) . .
Cr4 F5 Cr5 124.0(6) . .
Cr5 F6 Cr6 124.8(7) . .
Cr6 F7 Cr7 124.8(5) . .
Cr7 F8 Ni1 120.5(5) . .
Cr2A F1A Cr1A 124.0(6) . .
Cr3A F2A Cr2A 122.0(6) . .
Cr3A F3A Cr4A 124.1(6) . .
Cr4A F4A Cr5A 121.9(6) . .
Cr5A F5A Cr6A 123.2(7) . .
Cr6A F6A Cr7A 122.1(6) . .
Cr7A F7A Ni1A 121.9(6) . .
Cr1A F8A Ni1A 121.1(5) . .
Cr2B F1B Cr1B 122.6(8) . .
Cr2B F2B Cr3B 120.6(7) . .
Cr3B F3B Cr4B 127.4(8) . .
Cr5B F4B Cr4B 123.4(8) . .
Cr6B F5B Cr5B 125.6(9) . .
Cr6B F6B Cr7B 121.4(7) . .
Cr7B F7B Ni1B 121.4(6) . .
Cr1B F8B Ni1B 121.8(6) . .
O13C Fe1C O12C 94.8(6) . .
O13C Fe1C O3C 97.0(5) . .
O12C Fe1C O3C 87.1(6) . .
O13C Fe1C O10C 95.3(5) . .
O12C Fe1C O10C 90.6(6) . .
O3C Fe1C O10C 167.7(5) . .
O13C Fe1C O1C 95.7(6) . .
O12C Fe1C O1C 169.4(5) . .
O3C Fe1C O1C 92.8(7) . .
O10C Fe1C O1C 87.2(6) . .
O13C Fe1C N84 178.7(5) . .
O12C Fe1C N84 84.3(6) . .
O3C Fe1C N84 83.8(6) . .
O10C Fe1C N84 83.9(6) . .
O1C Fe1C N84 85.2(6) . .
O13C Fe2C O8C 96.3(6) . .
O13C Fe2C O9C 98.1(6) . .
O8C Fe2C O9C 165.5(6) . .
O13C Fe2C O11C 96.1(6) . .
O8C Fe2C O11C 89.1(7) . .
O9C Fe2C O11C 90.8(6) . .
O13C Fe2C O6C 93.2(6) . .
O8C Fe2C O6C 90.1(7) . .
O9C Fe2C O6C 87.7(7) . .
O11C Fe2C O6C 170.8(6) . .
O13C Fe2C N83A 175.3(5) . .
O8C Fe2C N83A 81.4(7) . .
O9C Fe2C N83A 84.1(7) . .
O11C Fe2C N83A 88.0(6) . .
O6C Fe2C N83A 82.8(7) . .
O13C Fe3C O4C 94.2(6) . .
O13C Fe3C O7C 95.7(6) . .
O4C Fe3C O7C 86.6(8) . .
O13C Fe3C O5C 97.3(6) . .
O4C Fe3C O5C 167.4(6) . .
O7C Fe3C O5C 87.2(8) . .
O13C Fe3C O2C 96.2(6) . .
O4C Fe3C O2C 91.9(8) . .
O7C Fe3C O2C 168.0(6) . .
O5C Fe3C O2C 91.8(8) . .
O13C Fe3C N84B 177.6(7) . .
O4C Fe3C N84B 84.7(6) . .
O7C Fe3C N84B 86.4(7) . .
O5C Fe3C N84B 84.0(7) . .
O2C Fe3C N84B 81.6(7) . .
O13D Fe1D O3D 96.2(6) . .
O13D Fe1D O1D 96.1(6) . .
O3D Fe1D O1D 89.7(6) . .
O13D Fe1D O10D 94.5(6) . .
O3D Fe1D O10D 169.2(6) . .
O1D Fe1D O10D 87.8(7) . .
O13D Fe1D O12D 96.2(6) . .
O3D Fe1D O12D 89.1(6) . .
O1D Fe1D O12D 167.8(6) . .
O10D Fe1D O12D 91.0(7) . .
O13D Fe1D N83 178.3(6) . .
O3D Fe1D N83 82.8(6) . .
O1D Fe1D N83 82.5(6) . .
O10D Fe1D N83 86.5(6) . .
O12D Fe1D N83 85.2(6) . .
O13D Fe2D O4D 95.7(6) . .
O13D Fe2D O2D 94.8(6) . .
O4D Fe2D O2D 91.4(6) . .
O13D Fe2D O5D 96.7(6) . .
O4D Fe2D O5D 167.6(6) . .
O2D Fe2D O5D 86.4(6) . .
O13D Fe2D O7D 94.8(6) . .
O4D Fe2D O7D 89.1(6) . .
O2D Fe2D O7D 170.3(6) . .
O5D Fe2D O7D 91.0(6) . .
O13D Fe2D N83B 178.2(7) . 6_575
O4D Fe2D N83B 85.0(6) . 6_575
O2D Fe2D N83B 83.5(6) . 6_575
O5D Fe2D N83B 82.7(6) . 6_575
O7D Fe2D N83B 86.9(6) . 6_575
O13D Fe3D O6D 95.6(6) . .
O13D Fe3D O11D 94.5(6) . .
O6D Fe3D O11D 169.9(6) . .
O13D Fe3D O9D 94.8(5) . .
O6D Fe3D O9D 88.5(6) . .
O11D Fe3D O9D 90.5(6) . .
O13D Fe3D O8D 96.9(5) . .
O6D Fe3D O8D 91.3(6) . .
O11D Fe3D O8D 87.6(6) . .
O9D Fe3D O8D 168.2(6) . .
O13D Fe3D N84A 177.1(6) . 3
O6D Fe3D N84A 87.1(6) . 3
O11D Fe3D N84A 82.8(6) . 3
O9D Fe3D N84A 84.3(6) . 3
O8D Fe3D N84A 83.9(6) . 3
O31 Ni1 O27 95.7(6) . .
O31 Ni1 O26 88.6(5) . .
O27 Ni1 O26 87.8(6) . .
O31 Ni1 F1 89.1(5) . .
O27 Ni1 F1 92.2(5) . .
O26 Ni1 F1 177.7(5) . .
O31 Ni1 O30 174.9(6) . .
O27 Ni1 O30 89.0(6) . .
O26 Ni1 O30 93.7(5) . .
F1 Ni1 O30 88.6(5) . .
O31 Ni1 F8 86.8(5) . .
O27 Ni1 F8 177.2(5) . .
O26 Ni1 F8 93.6(5) . .
F1 Ni1 F8 86.5(4) . .
O30 Ni1 F8 88.5(5) . .
O26A Ni1A O30A 97.9(6) . .
O26A Ni1A F7A 92.0(7) . .
O30A Ni1A F7A 90.2(6) . .
O26A Ni1A F8A 176.1(5) . .
O30A Ni1A F8A 85.8(6) . .
F7A Ni1A F8A 86.6(5) . .
O26A Ni1A O31A 88.9(7) . .
O30A Ni1A O31A 173.1(7) . .
F7A Ni1A O31A 88.0(5) . .
F8A Ni1A O31A 87.5(6) . .
O26A Ni1A O27A 90.3(8) . .
O30A Ni1A O27A 86.0(6) . .
F7A Ni1A O27A 175.8(5) . .
F8A Ni1A O27A 91.4(7) . .
O31A Ni1A O27A 95.6(6) . .
O29B Ni1B O28B 89.4(6) . .
O29B Ni1B F8B 92.5(7) . .
O28B Ni1B F8B 86.1(5) . .
O29B Ni1B O26B 91.1(7) . .
O28B Ni1B O26B 95.9(5) . .
F8B Ni1B O26B 175.9(5) . .
O29B Ni1B O31B 96.2(6) . .
O28B Ni1B O31B 173.3(6) . .
F8B Ni1B O31B 90.0(5) . .
O26B Ni1B O31B 87.7(6) . .
O29B Ni1B F7B 176.4(5) . .
O28B Ni1B F7B 87.3(5) . .
F8B Ni1B F7B 85.9(6) . .
O26B Ni1B F7B 90.6(7) . .
O31B Ni1B F7B 86.9(5) . .
C6 O3 Cr1 130.4(12) . .
C6 O4 Cr2 125.4(14) . .
C11 O5 Cr2 124.7(15) . .
C11 O6 Cr3 129.4(16) . .
C16 O7 Cr2 130.4(15) . .
C16 O8 Cr3 126.3(15) . .
C21 O9 Cr3 125.4(19) . .
C21 O10 Cr4 126.5(16) . .
C26 O11 Cr3 128.1(16) . .
C26 O12 Cr4 121.7(18) . .
C31 O13 Cr4 122.9(18) . .
C31 O14 Cr5 125.6(19) . .
C36 O15 Cr4 128.5(15) . .
C36 O16 Cr5 129.9(16) . .
C41 O17 Cr5 131.1(17) . .
C41 O18 Cr6 132(2) . .
C46 O19 Cr5 130.0(16) . .
C46 O20 Cr6 129.9(19) . .
C51 O21 Cr6 124.2(18) . .
C51 O22 Cr7 131.4(18) . .
C61 O25 Cr7 130.9(15) . .
C61 O26 Ni1 128.8(16) . .
C66 O27 Ni1 129.0(15) . .
C66 O28 Cr1 128.3(13) . .
C71 O29 Cr7 132.7(19) . .
C71 O30 Ni1 134(2) . .
C77 O31 Ni1 134.8(17) . .
C77 O32 Cr1 126.4(16) . .
C1A O1A Cr1A 131.3(17) . .
C1A O2A Cr2A 134(2) . .
C6A O3A Cr1A 125.5(16) . .
C6A O4A Cr2A 129.8(15) . .
C11A O5A Cr2A 128.8(17) . .
C11A O6A Cr3A 130(2) . .
C16A O7A Cr2A 128.3(15) . .
C16A O8A Cr3A 133.4(15) . .
C21A O9A Cr3A 133(2) . .
C21A O10A Cr4A 125.3(16) . .
C26A O11A Cr3A 127.1(15) . .
C26A O12A Cr4A 132.3(15) . .
C36A O13A Cr4A 125.8(19) . .
C36A O14A Cr5A 126.8(17) . .
C31A O15A Cr4A 130.1(18) . .
C31A O16A Cr5A 124.6(16) . .
C46A O19A Cr5A 125.6(18) . .
C46A O20A Cr6A 135(2) . .
C51A O21A Cr6A 131(2) . .
C51A O22A Cr7A 128(2) . .
C56A O23A Cr6A 120.1(15) . .
C56A O24A Cr7A 131.7(17) . .
C61A O25A Cr7A 128.9(18) . .
C61A O26A Ni1A 129.6(17) . .
C66A O27A Ni1A 122.2(15) . .
C66A O28A Cr1A 127.2(18) . .
C71A O29A Cr7A 122.9(19) . .
C71A O30A Ni1A 129(2) . .
C77A O31A Ni1A 141(3) . .
C77A O32A Cr1A 139(2) . .
C1B O1B Cr2B 129(2) . .
C1B O2B Cr1B 146(2) . .
C6B O3B Cr2B 131.2(16) . .
C6B O4B Cr1B 128.1(13) . .
C11B O5B Cr2B 139(2) . .
C11B O6B Cr3B 125(2) . .
C16B O7B Cr2B 125.7(17) . .
C16B O8B Cr3B 132.6(16) . .
C21B O9B Cr3B 121(2) . .
C21B O10B Cr4B 126(2) . .
C26B O11B Cr3B 123.3(19) . .
C26B O12B Cr4B 129.8(16) . .
C31B O13B Cr4B 128.7(15) . .
C31B O14B Cr5B 134(3) . .
C36B O15B Cr4B 127(2) . .
C36B O16B Cr5B 131(2) . .
C41B O17B Cr5B 142(3) . .
C41B O18B Cr6B 125(2) . .
C46B O19B Cr5B 129.8(17) . .
C46B O20B Cr6B 132(2) . .
C51B O21B Cr6B 128.2(19) . .
C51B O22B Cr7B 123(2) . .
C61B O25B Cr7B 133(2) . .
C61B O26B Ni1B 129.3(16) . .
C71B O27B Cr7B 134(2) . .
C71B O28B Ni1B 136(2) . .
C66B O29B Ni1B 127.6(16) . .
C66B O30B Cr1B 133.5(19) . .
C77B O31B Ni1B 118(2) . .
C77B O32B Cr1B 127(2) . .
C1C O1C Fe1C 128.7(15) . .
C1C O2C Fe3C 135.0(16) . .
C11C O5C Fe3C 129(2) . .
C11C O6C Fe2C 128.1(16) . .
C16C O7C Fe3C 126.6(15) . .
C16C O8C Fe2C 126.9(15) . .
C21C O9C Fe2C 129.5(14) . .
C21C O10C Fe1C 132.8(14) . .
C26C O11C Fe2C 129.6(15) . .
C26C O12C Fe1C 132.4(15) . .
Fe2C O13C Fe3C 121.3(6) . .
Fe2C O13C Fe1C 119.6(6) . .
Fe3C O13C Fe1C 119.0(6) . .
C1D O1D Fe1D 129.9(18) . .
C1D O2D Fe2D 123.6(13) . .
C6D O3D Fe1D 129.7(16) . .
C6D O4D Fe2D 132.6(16) . .
C11D O5D Fe2D 129.4(15) . .
C16D O8D Fe3D 129.3(16) . .
C21D O9D Fe3D 131.3(18) . .
C21D O10D Fe1D 126.2(14) . .
C26D O11D Fe3D 134.3(17) . .
C26D O12D Fe1D 131.1(16) . .
Fe1D O13D Fe3D 120.7(7) . .
Fe1D O13D Fe2D 119.9(7) . .
Fe3D O13D Fe2D 119.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.262(15) .
O1 Cr1 1.999(16) .
O2 C1 1.217(15) .
O2 Cr2 1.945(16) .
C1 C2 1.645(14) .
C2 C3 1.473(14) .
C2 C5 1.480(14) .
C2 C4 1.543(14) .
C3 H3A 0.96 .
C3 H3B 0.96 .
C3 H3C 0.96 .
C4 H4A 0.96 .
C4 H4B 0.96 .
C4 H4C 0.96 .
C5 H5A 0.96 .
C5 H5B 0.96 .
C5 H5C 0.96 .
C6 O3 1.24(2) .
C6 O4 1.24(2) .
C6 C7 1.654(14) .
C7 C10 1.477(13) .
C7 C8 1.483(13) .
C7 C9 1.522(13) .
C8 H8A 0.96 .
C8 H8B 0.96 .
C8 H8C 0.96 .
C9 H9A 0.96 .
C9 H9B 0.96 .
C9 H9C 0.96 .
C10 H10A 0.96 .
C10 H10B 0.96 .
C10 H10C 0.96 .
C11 O5 1.23(3) .
C11 O6 1.25(3) .
C11 C12 1.661(15) .
C12 C15 1.468(14) .
C12 C13 1.491(14) .
C12 C14 1.519(15) .
C13 H13A 0.96 .
C13 H13B 0.96 .
C13 H13C 0.96 .
C14 H14A 0.96 .
C14 H14B 0.96 .
C14 H14C 0.96 .
C15 H15A 0.96 .
C15 H15B 0.96 .
C15 H15C 0.96 .
C16 O8 1.23(2) .
C16 O7 1.28(2) .
C16 C17 1.644(14) .
C17 C18 1.482(14) .
C17 C19 1.502(14) .
C17 C20 1.503(14) .
C18 H18A 0.96 .
C18 H18B 0.96 .
C18 H18C 0.96 .
C19 H19A 0.96 .
C19 H19B 0.96 .
C19 H19C 0.96 .
C20 H20A 0.96 .
C20 H20B 0.96 .
C20 H20C 0.96 .
C21 O9 1.15(3) .
C21 O10 1.30(3) .
C21 C22 1.674(15) .
C22 C25 1.474(15) .
C22 C23 1.486(15) .
C22 C24 1.515(15) .
C23 H23A 0.96 .
C23 H23B 0.96 .
C23 H23C 0.96 .
C24 H24A 0.96 .
C24 H24B 0.96 .
C24 H24C 0.96 .
C25 H25A 0.96 .
C25 H25B 0.96 .
C25 H25C 0.96 .
C26 O12 1.17(3) .
C26 O11 1.22(3) .
C26 C27 1.655(15) .
C27 C30 1.465(14) .
C27 C28 1.498(14) .
C27 C29 1.515(15) .
C28 H28A 0.96 .
C28 H28B 0.96 .
C28 H28C 0.96 .
C29 H29A 0.96 .
C29 H29B 0.96 .
C29 H29C 0.96 .
C30 H30A 0.96 .
C30 H30B 0.96 .
C30 H30C 0.96 .
C31 O14 1.21(3) .
C31 O13 1.21(3) .
C31 C32 1.662(15) .
C32 C33 1.476(15) .
C32 C35 1.479(15) .
C32 C34 1.514(15) .
C33 H33A 0.96 .
C33 H33B 0.96 .
C33 H33C 0.96 .
C34 H34A 0.96 .
C34 H34B 0.96 .
C34 H34C 0.96 .
C35 H35A 0.96 .
C35 H35B 0.96 .
C35 H35C 0.96 .
C36 O16 1.15(2) .
C36 O15 1.26(2) .
C36 C37 1.658(14) .
C37 C40 1.460(14) .
C37 C38 1.499(14) .
C37 C39 1.524(14) .
C38 H38A 0.96 .
C38 H38B 0.96 .
C38 H38C 0.96 .
C39 H39A 0.96 .
C39 H39B 0.96 .
C39 H39C 0.96 .
C40 H40A 0.96 .
C40 H40B 0.96 .
C40 H40C 0.96 .
C41 O18 1.16(3) .
C41 O17 1.24(3) .
C41 C42 1.655(15) .
C42 C45 1.469(15) .
C42 C43 1.472(15) .
C42 C44 1.519(15) .
C43 H43A 0.96 .
C43 H43B 0.96 .
C43 H43C 0.96 .
C44 H44A 0.96 .
C44 H44B 0.96 .
C44 H44C 0.96 .
C45 H45A 0.96 .
C45 H45B 0.96 .
C45 H45C 0.96 .
C46 O20 1.17(3) .
C46 O19 1.23(3) .
C46 C47 1.668(15) .
C47 C48 1.479(14) .
C47 C50 1.484(14) .
C47 C49 1.520(15) .
C48 H48A 0.96 .
C48 H48B 0.96 .
C48 H48C 0.96 .
C49 H49A 0.96 .
C49 H49B 0.96 .
C49 H49C 0.96 .
C50 H50A 0.96 .
C50 H50B 0.96 .
C50 H50C 0.96 .
C51 O22 1.20(3) .
C51 O21 1.25(3) .
C51 C52 1.667(15) .
C52 C55 1.476(15) .
C52 C53 1.488(15) .
C52 C54 1.520(15) .
C53 H53A 0.96 .
C53 H53B 0.96 .
C53 H53C 0.96 .
C54 H54A 0.96 .
C54 H54B 0.96 .
C54 H54C 0.96 .
C55 H55A 0.96 .
C55 H55B 0.96 .
C55 H55C 0.96 .
O23 C56 1.248(16) .
O23 Cr6 1.938(16) .
O24 C56 1.219(16) .
O24 Cr7 1.988(14) .
C56 C57 1.643(13) .
C57 C60 1.465(13) .
C57 C58 1.487(13) .
C57 C59 1.543(14) .
C58 H58A 0.96 .
C58 H58B 0.96 .
C58 H58C 0.96 .
C59 H59A 0.96 .
C59 H59B 0.96 .
C59 H59C 0.96 .
C60 H60A 0.96 .
C60 H60B 0.96 .
C60 H60C 0.96 .
C61 O26 1.20(3) .
C61 O25 1.23(2) .
C61 C62 1.671(14) .
C62 C65 1.483(14) .
C62 C63 1.485(14) .
C62 C64 1.519(14) .
C63 H63A 0.96 .
C63 H63B 0.96 .
C63 H63C 0.96 .
C64 H64A 0.96 .
C64 H64B 0.96 .
C64 H64C 0.96 .
C65 H65A 0.96 .
C65 H65B 0.96 .
C65 H65C 0.96 .
C66 O27 1.17(2) .
C66 O28 1.32(2) .
C66 C67 1.660(14) .
C67 C70 1.474(14) .
C67 C68 1.497(14) .
C67 C69 1.527(14) .
C68 H68A 0.96 .
C68 H68B 0.96 .
C68 H68C 0.96 .
C69 H69A 0.96 .
C69 H69B 0.96 .
C69 H69C 0.96 .
C70 H70A 0.96 .
C70 H70B 0.96 .
C70 H70C 0.96 .
C71 O30 1.24(2) .
C71 O29 1.26(3) .
C71 C72 1.61(3) .
C72 C73 1.265(19) .
C72 C76 1.41(2) .
C73 C74 1.44(2) .
C73 H73 0.93 .
C74 N83 1.37(2) .
C74 H74 0.93 .
C75 N83 1.295(18) .
C75 C76 1.38(2) .
C75 H75 0.93 .
C76 H76 0.93 .
C77 O31 1.23(2) .
C77 O32 1.28(2) .
C77 C78 1.56(2) .
C78 C82 1.31(2) .
C78 C79 1.46(2) .
C79 C80 1.47(2) .
C79 H79 0.93 .
C80 N84 1.22(2) .
C80 H80 0.93 .
C81 N84 1.35(2) .
C81 C82 1.41(3) .
C81 H81 0.93 .
C82 H82 0.93 .
N83 Fe1D 2.218(14) .
N84 Fe1C 2.228(15) .
C91 C92 1.47(3) .
C91 H91A 0.96 .
C91 H91B 0.96 .
C91 H91C 0.96 .
C92 C93 1.37(2) .
C92 H92A 0.97 .
C92 H92B 0.97 .
C93 N94 1.42(2) .
C93 H93A 0.97 .
C93 H93B 0.97 .
N94 C95 1.51(2) .
N94 H94A 0.89 .
N94 H94B 0.89 .
C95 C96 1.46(3) .
C95 H95A 0.97 .
C95 H95B 0.97 .
C96 C97 1.46(3) .
C96 H96A 0.97 .
C96 H96B 0.97 .
C97 H97A 0.96 .
C97 H97B 0.96 .
C97 H97C 0.96 .
C1A O2A 1.13(3) .
C1A O1A 1.24(3) .
C1A C2A 1.659(15) .
C2A C3A 1.484(15) .
C2A C5A 1.488(15) .
C2A C4A 1.508(15) .
C3A H3AA 0.96 .
C3A H3AB 0.96 .
C3A H3AC 0.96 .
C4A H4AA 0.96 .
C4A H4AB 0.96 .
C4A H4AC 0.96 .
C5A H5AA 0.96 .
C5A H5AB 0.96 .
C5A H5AC 0.96 .
C6A O3A 1.17(3) .
C6A O4A 1.25(3) .
C6A C7A 1.656(14) .
C7A C10A 1.484(14) .
C7A C8A 1.496(14) .
C7A C9A 1.524(14) .
C8A H8AA 0.96 .
C8A H8AB 0.96 .
C8A H8AC 0.96 .
C9A H9AA 0.96 .
C9A H9AB 0.96 .
C9A H9AC 0.96 .
C10A H10D 0.96 .
C10A H10E 0.96 .
C10A H10F 0.96 .
C11A O6A 1.07(3) .
C11A O5A 1.31(3) .
C11A C12A 1.647(15) .
C12A C13A 1.471(15) .
C12A C15A 1.480(15) .
C12A C14A 1.535(15) .
C13A H13D 0.96 .
C13A H13E 0.96 .
C13A H13F 0.96 .
C14A H14D 0.96 .
C14A H14E 0.96 .
C14A H14F 0.96 .
C15A H15D 0.96 .
C15A H15E 0.96 .
C15A H15F 0.96 .
C16A O7A 1.26(3) .
C16A O8A 1.28(3) .
C16A C17A 1.642(15) .
C17A C20A 1.481(14) .
C17A C18A 1.505(14) .
C17A C19A 1.523(14) .
C18A H18D 0.96 .
C18A H18E 0.96 .
C18A H18F 0.96 .
C19A H19D 0.96 .
C19A H19E 0.96 .
C19A H19F 0.96 .
C20A H20D 0.96 .
C20A H20E 0.96 .
C20A H20F 0.96 .
C21A O9A 1.10(4) .
C21A O10A 1.28(3) .
C21A C22A 1.669(15) .
C22A C23A 1.480(14) .
C22A C25A 1.485(14) .
C22A C24A 1.515(14) .
C23A H23D 0.96 .
C23A H23E 0.96 .
C23A H23F 0.96 .
C24A H24D 0.96 .
C24A H24E 0.96 .
C24A H24F 0.96 .
C25A H25D 0.96 .
C25A H25E 0.96 .
C25A H25F 0.96 .
C26A O12A 1.22(3) .
C26A O11A 1.24(3) .
C26A C27A 1.679(14) .
C27A C30A 1.473(14) .
C27A C28A 1.485(14) .
C27A C29A 1.497(14) .
C28A H28D 0.96 .
C28A H28E 0.96 .
C28A H28F 0.96 .
C29A H29D 0.96 .
C29A H29E 0.96 .
C29A H29F 0.96 .
C30A H30D 0.96 .
C30A H30E 0.96 .
C30A H30F 0.96 .
C31A O15A 1.18(3) .
C31A O16A 1.24(3) .
C31A C32A 1.673(14) .
C32A C33A 1.471(14) .
C32A C35A 1.474(14) .
C32A C34A 1.520(14) .
C33A H33D 0.96 .
C33A H33E 0.96 .
C33A H33F 0.96 .
C34A H34D 0.96 .
C34A H34E 0.96 .
C34A H34F 0.96 .
C35A H35D 0.96 .
C35A H35E 0.96 .
C35A H35F 0.96 .
C36A O13A 1.18(3) .
C36A O14A 1.21(3) .
C36A C37A 1.658(15) .
C37A C40A 1.468(15) .
C37A C38A 1.482(15) .
C37A C39A 1.522(15) .
C38A H38D 0.96 .
C38A H38E 0.96 .
C38A H38F 0.96 .
C39A H39D 0.96 .
C39A H39E 0.96 .
C39A H39F 0.96 .
C40A H40D 0.96 .
C40A H40E 0.96 .
C40A H40F 0.96 .
O17A C41A 1.254(17) .
O17A Cr5A 1.99(2) .
O18A C41A 1.217(17) .
O18A Cr6A 1.95(2) .
C41A C42A 1.663(15) .
C42A C45A 1.472(15) .
C42A C43A 1.480(15) .
C42A C44A 1.515(15) .
C43A H43D 0.96 .
C43A H43E 0.96 .
C43A H43F 0.96 .
C44A H44D 0.96 .
C44A H44E 0.96 .
C44A H44F 0.96 .
C45A H45D 0.96 .
C45A H45E 0.96 .
C45A H45F 0.96 .
C46A O20A 1.19(3) .
C46A O19A 1.25(3) .
C46A C47A 1.657(15) .
C47A C48A 1.475(14) .
C47A C50A 1.478(14) .
C47A C49A 1.531(15) .
C48A H48D 0.96 .
C48A H48E 0.96 .
C48A H48F 0.96 .
C49A H49D 0.96 .
C49A H49E 0.96 .
C49A H49F 0.96 .
C50A H50D 0.96 .
C50A H50E 0.96 .
C50A H50F 0.96 .
C51A O22A 1.34(3) .
C51A O21A 1.34(3) .
C51A C52A 1.663(15) .
C52A C55A 1.475(15) .
C52A C53A 1.477(15) .
C52A C54A 1.525(15) .
C53A H53D 0.96 .
C53A H53E 0.96 .
C53A H53F 0.96 .
C54A H54D 0.96 .
C54A H54E 0.96 .
C54A H54F 0.96 .
C55A H55D 0.96 .
C55A H55E 0.96 .
C55A H55F 0.96 .
C56A O24A 1.15(3) .
C56A O23A 1.31(3) .
C56A C57A 1.659(14) .
C57A C60A 1.480(14) .
C57A C58A 1.485(14) .
C57A C59A 1.512(14) .
C58A H58D 0.96 .
C58A H58E 0.96 .
C58A H58F 0.96 .
C59A H59D 0.96 .
C59A H59E 0.96 .
C59A H59F 0.96 .
C60A H60D 0.96 .
C60A H60E 0.96 .
C60A H60F 0.96 .
C61A O26A 1.19(3) .
C61A O25A 1.29(3) .
C61A C62A 1.670(15) .
C62A C63A 1.476(15) .
C62A C65A 1.484(15) .
C62A C64A 1.524(15) .
C63A H63D 0.96 .
C63A H63E 0.96 .
C63A H63F 0.96 .
C64A H64D 0.96 .
C64A H64E 0.96 .
C64A H64F 0.96 .
C65A H65D 0.96 .
C65A H65E 0.96 .
C65A H65F 0.96 .
C66A O28A 1.19(3) .
C66A O27A 1.23(3) .
C66A C67A 1.663(15) .
C67A C70A 1.479(14) .
C67A C68A 1.495(14) .
C67A C69A 1.535(15) .
C68A H68D 0.96 .
C68A H68E 0.96 .
C68A H68F 0.96 .
C69A H69D 0.96 .
C69A H69E 0.96 .
C69A H69F 0.96 .
C70A H70D 0.96 .
C70A H70E 0.96 .
C70A H70F 0.96 .
C71A O30A 1.16(3) .
C71A O29A 1.33(3) .
C71A C72A 1.60(3) .
C72A C76A 1.30(2) .
C72A C73A 1.39(2) .
C73A C74A 1.42(2) .
C73A H73A 0.93 .
C74A N84A 1.31(2) .
C74A H74A 0.93 .
C75A N84A 1.32(2) .
C75A C76A 1.44(2) .
C75A H75A 0.93 .
C76A H76A 0.93 .
C77A O31A 1.23(3) .
C77A O32A 1.36(4) .
C77A C78A 1.48(4) .
C78A C79A 1.30(2) .
C78A C82A 1.31(2) .
C79A C80A 1.40(2) .
C79A H79A 0.93 .
C80A N83A 1.35(2) .
C80A H80A 0.93 .
C81A N83A 1.33(2) .
C81A C82A 1.40(2) .
C81A H81A 0.93 .
C82A H82A 0.93 .
N83A Fe2C 2.216(17) .
N84A Co3D 2.257(15) 3_445
N84A Fe3D 2.257(15) 3_445
C91A C92A 1.47(3) .
C91A H91D 0.96 .
C91A H91E 0.96 .
C91A H91F 0.96 .
C92A C93A 1.56(3) .
C92A H92C 0.97 .
C92A H92D 0.97 .
C93A N94A 1.52(2) .
C93A H93C 0.97 .
C93A H93D 0.97 .
N94A C95A 1.50(2) .
N94A H94C 0.89 .
N94A H94D 0.89 .
C95A C96A 1.39(3) .
C95A H95C 0.97 .
C95A H95D 0.97 .
C96A C97A 1.56(3) .
C96A H96C 0.97 .
C96A H96D 0.97 .
C97A H97D 0.96 .
C97A H97E 0.96 .
C97A H97F 0.96 .
C1B O2B 1.20(3) .
C1B O1B 1.36(3) .
C1B C2B 1.60(3) .
C2B C3B 1.475(15) .
C2B C5B 1.490(15) .
C2B C4B 1.536(15) .
C3B H3BA 0.96 .
C3B H3BB 0.96 .
C3B H3BC 0.96 .
C4B H4BA 0.96 .
C4B H4BB 0.96 .
C4B H4BC 0.96 .
C5B H5BA 0.96 .
C5B H5BB 0.96 .
C5B H5BC 0.96 .
C6B O3B 1.23(2) .
C6B O4B 1.28(2) .
C6B C7B 1.646(14) .
C7B C10B 1.469(14) .
C7B C8B 1.492(13) .
C7B C9B 1.525(14) .
C8B H8BA 0.96 .
C8B H8BB 0.96 .
C8B H8BC 0.96 .
C9B H9BA 0.96 .
C9B H9BB 0.96 .
C9B H9BC 0.96 .
C10B H10G 0.96 .
C10B H10H 0.96 .
C10B H10I 0.96 .
C11B O5B 1.23(3) .
C11B O6B 1.31(4) .
C11B C12B 1.646(15) .
C12B C15B 1.485(15) .
C12B C13B 1.487(15) .
C12B C14B 1.529(15) .
C13B H13G 0.96 .
C13B H13H 0.96 .
C13B H13I 0.96 .
C14B H14G 0.96 .
C14B H14H 0.96 .
C14B H14I 0.96 .
C15B H15G 0.96 .
C15B H15H 0.96 .
C15B H15I 0.96 .
C16B O8B 1.24(3) .
C16B O7B 1.27(3) .
C16B C17B 1.669(15) .
C17B C20B 1.474(14) .
C17B C18B 1.487(14) .
C17B C19B 1.539(14) .
C18B H18G 0.96 .
C18B H18H 0.96 .
C18B H18I 0.96 .
C19B H19G 0.96 .
C19B H19H 0.96 .
C19B H19I 0.96 .
C20B H20G 0.96 .
C20B H20H 0.96 .
C20B H20I 0.96 .
C21B O10B 1.17(3) .
C21B O9B 1.33(3) .
C21B C22B 1.676(15) .
C22B C25B 1.482(15) .
C22B C23B 1.487(15) .
C22B C24B 1.527(15) .
C23B H23G 0.96 .
C23B H23H 0.96 .
C23B H23I 0.96 .
C24B H24G 0.96 .
C24B H24H 0.96 .
C24B H24I 0.96 .
C25B H25G 0.96 .
C25B H25H 0.96 .
C25B H25I 0.96 .
C26B O11B 1.19(3) .
C26B O12B 1.22(3) .
C26B C27B 1.663(15) .
C27B C30B 1.471(14) .
C27B C28B 1.479(14) .
C27B C29B 1.542(14) .
C28B H28G 0.96 .
C28B H28H 0.96 .
C28B H28I 0.96 .
C29B H29G 0.96 .
C29B H29H 0.96 .
C29B H29I 0.96 .
C30B H30G 0.96 .
C30B H30H 0.96 .
C30B H30I 0.96 .
C31B O14B 1.04(4) .
C31B O13B 1.35(4) .
C31B C32B 1.671(15) .
C32B C33B 1.468(15) .
C32B C35B 1.473(15) .
C32B C34B 1.533(15) .
C33B H33G 0.96 .
C33B H33H 0.96 .
C33B H33I 0.96 .
C34B H34G 0.96 .
C34B H34H 0.96 .
C34B H34I 0.96 .
C35B H35G 0.96 .
C35B H35H 0.96 .
C35B H35I 0.96 .
C36B O16B 1.21(4) .
C36B O15B 1.25(4) .
C36B C37B 1.682(15) .
C37B C40B 1.472(15) .
C37B C38B 1.479(15) .
C37B C39B 1.534(15) .
C38B H38G 0.96 .
C38B H38H 0.96 .
C38B H38I 0.96 .
C39B H39G 0.96 .
C39B H39H 0.96 .
C39B H39I 0.96 .
C40B H40G 0.96 .
C40B H40H 0.96 .
C40B H40I 0.96 .
C41B O17B 1.24(3) .
C41B O18B 1.33(4) .
C41B C42B 1.655(15) .
C42B C45B 1.473(15) .
C42B C43B 1.482(15) .
C42B C44B 1.517(15) .
C43B H43G 0.96 .
C43B H43H 0.96 .
C43B H43I 0.96 .
C44B H44G 0.96 .
C44B H44H 0.96 .
C44B H44I 0.96 .
C45B H45G 0.96 .
C45B H45H 0.96 .
C45B H45I 0.96 .
C46B O20B 1.23(3) .
C46B O19B 1.24(3) .
C46B C47B 1.651(15) .
C47B C50B 1.488(14) .
C47B C48B 1.495(14) .
C47B C49B 1.510(15) .
C48B H48G 0.96 .
C48B H48H 0.96 .
C48B H48I 0.96 .
C49B H49G 0.96 .
C49B H49H 0.96 .
C49B H49I 0.96 .
C50B H50G 0.96 .
C50B H50H 0.96 .
C50B H50I 0.96 .
C51B O22B 1.22(4) .
C51B O21B 1.37(3) .
C51B C52B 1.648(15) .
C52B C55B 1.474(15) .
C52B C53B 1.478(15) .
C52B C54B 1.524(15) .
C53B H53G 0.96 .
C53B H53H 0.96 .
C53B H53I 0.96 .
C54B H54G 0.96 .
C54B H54H 0.96 .
C54B H54I 0.96 .
C55B H55G 0.96 .
C55B H55H 0.96 .
C55B H55I 0.96 .
O23B C56B 1.249(17) .
O23B Cr6B 1.941(18) .
O24B C56B 1.227(17) .
O24B Cr7B 2.010(17) .
C56B C57B 1.666(15) .
C57B C60B 1.471(15) .
C57B C58B 1.484(15) .
C57B C59B 1.534(15) .
C58B H58G 0.96 .
C58B H58H 0.96 .
C58B H58I 0.96 .
C59B H59G 0.96 .
C59B H59H 0.96 .
C59B H59I 0.96 .
C60B H60G 0.96 .
C60B H60H 0.96 .
C60B H60I 0.96 .
C61B O25B 1.16(3) .
C61B O26B 1.21(3) .
C61B C62B 1.660(15) .
C62B C63B 1.474(14) .
C62B C65B 1.481(14) .
C62B C64B 1.516(14) .
C63B H63G 0.96 .
C63B H63H 0.96 .
C63B H63I 0.96 .
C64B H64G 0.96 .
C64B H64H 0.96 .
C64B H64I 0.96 .
C65B H65G 0.96 .
C65B H65H 0.96 .
C65B H65I 0.96 .
C66B O29B 1.20(3) .
C66B O30B 1.22(3) .
C66B C67B 1.658(15) .
C67B C70B 1.477(15) .
C67B C68B 1.492(15) .
C67B C69B 1.541(15) .
C68B H68G 0.96 .
C68B H68H 0.96 .
C68B H68I 0.96 .
C69B H69G 0.96 .
C69B H69H 0.96 .
C69B H69I 0.96 .
C70B H70G 0.96 .
C70B H70H 0.96 .
C70B H70I 0.96 .
C71B O28B 1.21(3) .
C71B O27B 1.28(2) .
C71B C72B 1.52(3) .
C72B C73B 1.30(2) .
C72B C76B 1.38(2) .
C73B C74B 1.47(2) .
C73B H73B 0.93 .
C74B N83B 1.38(2) .
C74B H74B 0.93 .
C75B N83B 1.29(2) .
C75B C76B 1.47(2) .
C75B H75B 0.93 .
C76B H76B 0.93 .
C77B O32B 1.16(3) .
C77B O31B 1.25(3) .
C77B C78B 1.621(18) .
C78B C79B 1.41(3) .
C78B C82B 1.43(3) .
C79B C80B 1.46(3) .
C79B H79B 0.93 .
C80B N84B 1.30(2) .
C80B H80B 0.93 .
C81B N84B 1.38(2) .
C81B C82B 1.42(2) .
C81B H81B 0.93 .
C82B H82B 0.93 .
N83B Co2D 2.247(16) 6_576
N83B Fe2D 2.247(16) 6_576
N84B Fe3C 2.177(16) .
C91B C92B 1.56(3) .
C91B H91G 0.96 .
C91B H91H 0.96 .
C91B H91I 0.96 .
C92B C93B 1.52(2) .
C92B H92E 0.97 .
C92B H92F 0.97 .
C93B N94B 1.47(2) .
C93B H93E 0.97 .
C93B H93F 0.97 .
N94B C95B 1.52(2) .
N94B H94E 0.89 .
N94B H94F 0.89 .
C95B C96B 1.51(3) .
C95B H95E 0.97 .
C95B H95F 0.97 .
C96B C97B 1.62(3) .
C96B H96E 0.97 .
C96B H96F 0.97 .
C97B H97G 0.96 .
C97B H97H 0.96 .
C97B H97I 0.96 .
C1C O2C 1.21(2) .
C1C O1C 1.25(2) .
C1C C2C 1.647(15) .
C2C C5C 1.467(15) .
C2C C3C 1.489(15) .
C2C C4C 1.538(14) .
C3C H3CA 0.96 .
C3C H3CB 0.96 .
C3C H3CC 0.96 .
C4C H4CA 0.96 .
C4C H4CB 0.96 .
C4C H4CC 0.96 .
C5C H5CA 0.96 .
C5C H5CB 0.96 .
C5C H5CC 0.96 .
O3C C6C 1.264(15) .
O3C Fe1C 2.010(13) .
O4C C6C 1.256(15) .
O4C Fe3C 1.912(15) .
C6C C7C 1.646(14) .
C7C C10C 1.478(14) .
C7C C8C 1.497(14) .
C7C C9C 1.521(14) .
C8C H8CA 0.96 .
C8C H8CB 0.96 .
C8C H8CC 0.96 .
C9C H9CA 0.96 .
C9C H9CB 0.96 .
C9C H9CC 0.96 .
C10C H10J 0.96 .
C10C H10K 0.96 .
C10C H10L 0.96 .
C11C O5C 1.07(3) .
C11C O6C 1.30(3) .
C11C C12C 1.651(15) .
C12C C13C 1.478(15) .
C12C C15C 1.480(15) .
C12C C14C 1.523(15) .
C13C H13J 0.96 .
C13C H13K 0.96 .
C13C H13L 0.96 .
C14C H14J 0.96 .
C14C H14K 0.96 .
C14C H14L 0.96 .
C15C H15J 0.96 .
C15C H15K 0.96 .
C15C H15L 0.96 .
C16C O8C 1.25(3) .
C16C O7C 1.26(3) .
C16C C17C 1.643(15) .
C17C C18C 1.473(15) .
C17C C20C 1.477(15) .
C17C C19C 1.539(15) .
C18C H18J 0.96 .
C18C H18K 0.96 .
C18C H18L 0.96 .
C19C H19J 0.96 .
C19C H19K 0.96 .
C19C H19L 0.96 .
C20C H20J 0.96 .
C20C H20K 0.96 .
C20C H20L 0.96 .
C21C O10C 1.23(2) .
C21C O9C 1.26(2) .
C21C C22C 1.643(14) .
C22C C23C 1.474(14) .
C22C C25C 1.486(14) .
C22C C24C 1.530(14) .
C23C H23J 0.96 .
C23C H23K 0.96 .
C23C H23L 0.96 .
C24C H24J 0.96 .
C24C H24K 0.96 .
C24C H24L 0.96 .
C25C H25J 0.96 .
C25C H25K 0.96 .
C25C H25L 0.96 .
C26C O11C 1.26(3) .
C26C O12C 1.26(2) .
C26C C27C 1.652(14) .
C27C C28C 1.476(14) .
C27C C30C 1.483(15) .
C27C C29C 1.519(15) .
C28C H28J 0.96 .
C28C H28K 0.96 .
C28C H28L 0.96 .
C29C H29J 0.96 .
C29C H29K 0.96 .
C29C H29L 0.96 .
C30C H30J 0.96 .
C30C H30K 0.96 .
C30C H30L 0.96 .
C1D O1D 1.11(2) .
C1D O2D 1.34(3) .
C1D C2D 1.648(15) .
C2D C5D 1.483(15) .
C2D C3D 1.495(15) .
C2D C4D 1.521(15) .
C3D H3DA 0.96 .
C3D H3DB 0.96 .
C3D H3DC 0.96 .
C4D H4DA 0.96 .
C4D H4DB 0.96 .
C4D H4DC 0.96 .
C5D H5DA 0.96 .
C5D H5DB 0.96 .
C5D H5DC 0.96 .
C6D O4D 1.23(2) .
C6D O3D 1.25(3) .
C6D C7D 1.660(15) .
C7D C10D 1.475(15) .
C7D C8D 1.486(14) .
C7D C9D 1.518(15) .
C8D H8DA 0.96 .
C8D H8DB 0.96 .
C8D H8DC 0.96 .
C9D H9DA 0.96 .
C9D H9DB 0.96 .
C9D H9DC 0.96 .
C10D H10M 0.96 .
C10D H10N 0.96 .
C10D H10O 0.96 .
O6D C11D 1.265(16) .
O6D Fe3D 2.018(14) .
O7D C16D 1.30(3) .
O7D Fe2D 2.053(15) .
C11D O5D 1.20(2) .
C11D C12D 1.645(14) .
C12D C13D 1.486(14) .
C12D C15D 1.505(15) .
C12D C14D 1.522(15) .
C13D H13M 0.96 .
C13D H13N 0.96 .
C13D H13O 0.96 .
C14D H14M 0.96 .
C14D H14N 0.96 .
C14D H14O 0.96 .
C15D H15M 0.96 .
C15D H15N 0.96 .
C15D H15O 0.96 .
C16D O8D 1.18(3) .
C16D C17D 1.663(15) .
C17D C20D 1.478(15) .
C17D C18D 1.485(15) .
C17D C19D 1.509(15) .
C18D H18M 0.96 .
C18D H18N 0.96 .
C18D H18O 0.96 .
C19D H19M 0.96 .
C19D H19N 0.96 .
C19D H19O 0.96 .
C20D H20M 0.96 .
C20D H20N 0.96 .
C20D H20O 0.96 .
C21D O9D 1.15(3) .
C21D O10D 1.29(3) .
C21D C22D 1.663(15) .
C22D C25D 1.481(14) .
C22D C23D 1.485(14) .
C22D C24D 1.539(15) .
C23D H23M 0.96 .
C23D H23N 0.96 .
C23D H23O 0.96 .
C24D H24M 0.96 .
C24D H24N 0.96 .
C24D H24O 0.96 .
C25D H25M 0.96 .
C25D H25N 0.96 .
C25D H25O 0.96 .
C26D O12D 1.21(3) .
C26D O11D 1.23(3) .
C26D C27D 1.645(15) .
C27D C28D 1.466(15) .
C27D C30D 1.477(15) .
C27D C29D 1.546(15) .
C28D H28M 0.96 .
C28D H28N 0.96 .
C28D H28O 0.96 .
C29D H29M 0.96 .
C29D H29N 0.96 .
C29D H29O 0.96 .
C30D H30M 0.96 .
C30D H30N 0.96 .
C30D H30O 0.96 .
Cr1 F1 1.913(12) .
Cr1 O28 1.965(14) .
Cr1 F2 1.975(10) .
Cr1 O32 2.007(12) .
Cr1 O3 2.026(13) .
Cr2 F2 1.902(9) .
Cr2 F3 1.939(13) .
Cr2 O7 1.965(15) .
Cr2 O5 1.968(14) .
Cr2 O4 1.980(14) .
Cr3 F3 1.913(11) .
Cr3 O8 1.921(16) .
Cr3 F4 1.933(13) .
Cr3 O9 1.943(17) .
Cr3 O6 1.957(18) .
Cr3 O11 2.001(19) .
Cr4 F5 1.901(13) .
Cr4 F4 1.939(14) .
Cr4 O10 2.00(2) .
Cr4 O12 2.012(16) .
Cr4 O15 2.018(18) .
Cr4 O13 2.03(2) .
Cr5 F6 1.882(12) .
Cr5 O17 1.92(2) .
Cr5 O16 1.934(17) .
Cr5 F5 1.963(13) .
Cr5 O14 1.97(2) .
Cr5 O19 1.977(19) .
Cr6 F7 1.919(12) .
Cr6 F6 1.921(13) .
Cr6 O21 1.94(2) .
Cr6 O20 1.95(2) .
Cr6 O18 1.98(2) .
Cr7 F8 1.905(11) .
Cr7 F7 1.928(12) .
Cr7 O25 1.951(18) .
Cr7 O22 1.970(19) .
Cr7 O29 1.970(14) .
Cr1A F8A 1.862(14) .
Cr1A O28A 1.879(18) .
Cr1A O32A 1.980(14) .
Cr1A O3A 1.980(16) .
Cr1A F1A 1.997(13) .
Cr1A O1A 2.01(2) .
Cr2A F1A 1.892(14) .
Cr2A O7A 1.909(16) .
Cr2A O2A 1.91(2) .
Cr2A F2A 1.944(13) .
Cr2A O4A 1.968(18) .
Cr2A O5A 2.01(2) .
Cr3A O6A 1.88(2) .
Cr3A O9A 1.90(2) .
Cr3A F3A 1.902(15) .
Cr3A F2A 1.914(11) .
Cr3A O8A 1.931(17) .
Cr3A O11A 1.937(16) .
Cr4A F4A 1.874(15) .
Cr4A O15A 1.921(19) .
Cr4A O13A 1.924(16) .
Cr4A F3A 1.944(13) .
Cr4A O12A 1.974(17) .
Cr4A O10A 2.05(2) .
Cr5A F5A 1.904(15) .
Cr5A F4A 1.945(14) .
Cr5A O19A 1.97(2) .
Cr5A O14A 2.01(2) .
Cr5A O16A 2.015(18) .
Cr6A O21A 1.87(3) .
Cr6A F6A 1.929(12) .
Cr6A F5A 1.954(17) .
Cr6A O20A 1.957(17) .
Cr6A O23A 1.974(16) .
Cr7A F7A 1.889(15) .
Cr7A O22A 1.89(2) .
Cr7A O25A 1.947(17) .
Cr7A O24A 1.965(17) .
Cr7A F6A 1.974(11) .
Cr7A O29A 2.030(15) .
Cr1B O2B 1.88(2) .
Cr1B F8B 1.911(14) .
Cr1B O30B 1.919(18) .
Cr1B O32B 1.942(16) .
Cr1B F1B 1.956(13) .
Cr1B O4B 1.992(16) .
Cr2B O5B 1.79(3) .
Cr2B O3B 1.925(18) .
Cr2B F1B 1.929(16) .
Cr2B F2B 1.930(14) .
Cr2B O1B 1.957(18) .
Cr2B O7B 1.967(18) .
Cr3B F3B 1.875(19) .
Cr3B O6B 1.92(3) .
Cr3B O8B 1.959(17) .
Cr3B F2B 1.962(12) .
Cr3B O9B 1.97(2) .
Cr3B O11B 2.006(17) .
Cr4B O10B 1.88(3) .
Cr4B F3B 1.902(17) .
Cr4B F4B 1.93(2) .
Cr4B O12B 1.98(2) .
Cr4B O15B 2.00(2) .
Cr4B O13B 2.05(2) .
Cr5B O17B 1.77(3) .
Cr5B F4B 1.91(2) .
Cr5B F5B 1.925(14) .
Cr5B O16B 1.97(2) .
Cr5B O19B 1.97(2) .
Cr5B O14B 1.980(19) .
Cr6B O21B 1.86(3) .
Cr6B F5B 1.90(2) .
Cr6B O20B 1.91(2) .
Cr6B F6B 1.936(14) .
Cr6B O18B 1.95(2) .
Cr7B F7B 1.790(17) .
Cr7B O27B 1.982(15) .
Cr7B O25B 1.986(19) .
Cr7B F6B 1.994(13) .
Cr7B O22B 2.01(2) .
F1 Ni1 2.021(10) .
F8 Ni1 2.049(11) .
F7A Ni1A 2.034(12) .
F8A Ni1A 2.069(13) .
F7B Ni1B 2.111(16) .
F8B Ni1B 2.038(13) .
Fe1C O13C 1.932(12) .
Fe1C O12C 1.968(18) .
Fe1C O10C 2.029(14) .
Fe1C O1C 2.080(17) .
Fe2C O13C 1.861(13) .
Fe2C O8C 1.978(17) .
Fe2C O9C 2.002(17) .
Fe2C O11C 2.032(17) .
Fe2C O6C 2.053(18) .
Fe3C O13C 1.902(11) .
Fe3C O7C 1.989(19) .
Fe3C O5C 1.990(17) .
Fe3C O2C 2.008(17) .
Fe1D O13D 1.886(13) .
Fe1D O3D 2.003(15) .
Fe1D O1D 2.036(18) .
Fe1D O10D 2.053(14) .
Fe1D O12D 2.062(16) .
Fe2D O13D 1.919(13) .
Fe2D O4D 1.998(15) .
Fe2D O2D 2.032(16) .
Fe2D O5D 2.049(14) .
Fe2D N83B 2.247(16) 6_575
Fe3D O13D 1.908(14) .
Fe3D O11D 2.018(17) .
Fe3D O9D 2.021(15) .
Fe3D O8D 2.024(14) .
Fe3D N84A 2.257(16) 3
Ni1 O31 1.997(14) .
Ni1 O27 2.010(15) .
Ni1 O26 2.018(15) .
Ni1 O30 2.028(14) .
Ni1A O26A 1.966(17) .
Ni1A O30A 2.004(16) .
Ni1A O31A 2.074(17) .
Ni1A O27A 2.091(19) .
Ni1B O29B 2.017(18) .
Ni1B O28B 2.035(14) .
Ni1B O26B 2.041(17) .
Ni1B O31B 2.100(14) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
Cr2 O2 C1 O1 27(4) .
Cr2 O2 C1 C2 -167.1(11) .
Cr1 O1 C1 O2 4(4) .
Cr1 O1 C1 C2 -162.7(11) .
O2 C1 C2 C3 -170(2) .
O1 C1 C2 C3 -1(2) .
O2 C1 C2 C5 62(2) .
O1 C1 C2 C5 -129(2) .
O2 C1 C2 C4 -52(2) .
O1 C1 C2 C4 117(2) .
O3 C6 C7 C10 177.0(18) .
O4 C6 C7 C10 -17(2) .
O3 C6 C7 C8 -59(2) .
O4 C6 C7 C8 107(2) .
O3 C6 C7 C9 59(2) .
O4 C6 C7 C9 -134.1(19) .
O5 C11 C12 C15 -60(3) .
O6 C11 C12 C15 122(3) .
O5 C11 C12 C13 59(3) .
O6 C11 C12 C13 -119(3) .
O5 C11 C12 C14 178(2) .
O6 C11 C12 C14 0(3) .
O8 C16 C17 C18 0(3) .
O7 C16 C17 C18 -172.5(19) .
O8 C16 C17 C19 -126(2) .
O7 C16 C17 C19 62(2) .
O8 C16 C17 C20 120(2) .
O7 C16 C17 C20 -52(2) .
O9 C21 C22 C25 -42(3) .
O10 C21 C22 C25 148(3) .
O9 C21 C22 C23 -165(3) .
O10 C21 C22 C23 24(3) .
O9 C21 C22 C24 75(3) .
O10 C21 C22 C24 -96(3) .
O12 C26 C27 C30 -4(3) .
O11 C26 C27 C30 168(2) .
O12 C26 C27 C28 -126(3) .
O11 C26 C27 C28 46(3) .
O12 C26 C27 C29 117(3) .
O11 C26 C27 C29 -71(3) .
O14 C31 C32 C33 -105(3) .
O13 C31 C32 C33 77(3) .
O14 C31 C32 C35 132(3) .
O13 C31 C32 C35 -46(3) .
O14 C31 C32 C34 16(3) .
O13 C31 C32 C34 -162(3) .
O16 C36 C37 C40 131(3) .
O15 C36 C37 C40 -48(3) .
O16 C36 C37 C38 9(3) .
O15 C36 C37 C38 -170(2) .
O16 C36 C37 C39 -110(3) .
O15 C36 C37 C39 71(2) .
O18 C41 C42 C45 -28(3) .
O17 C41 C42 C45 153(3) .
O18 C41 C42 C43 -154(3) .
O17 C41 C42 C43 27(3) .
O18 C41 C42 C44 86(3) .
O17 C41 C42 C44 -93(3) .
O20 C46 C47 C48 -136(3) .
O19 C46 C47 C48 46(3) .
O20 C46 C47 C50 -10(3) .
O19 C46 C47 C50 172(2) .
O20 C46 C47 C49 104(3) .
O19 C46 C47 C49 -74(3) .
O22 C51 C52 C55 24(3) .
O21 C51 C52 C55 -154(3) .
O22 C51 C52 C53 146(3) .
O21 C51 C52 C53 -33(3) .
O22 C51 C52 C54 -93(3) .
O21 C51 C52 C54 89(3) .
Cr7 O24 C56 O23 1(5) .
Cr7 O24 C56 C57 163.1(11) .
Cr6 O23 C56 O24 -14(5) .
Cr6 O23 C56 C57 -176.4(13) .
O24 C56 C57 C60 37(3) .
O23 C56 C57 C60 -157(2) .
O24 C56 C57 C58 161(2) .
O23 C56 C57 C58 -33(3) .
O24 C56 C57 C59 -79(2) .
O23 C56 C57 C59 87(2) .
O26 C61 C62 C65 -25(3) .
O25 C61 C62 C65 157(2) .
O26 C61 C62 C63 -150(2) .
O25 C61 C62 C63 32(3) .
O26 C61 C62 C64 92(3) .
O25 C61 C62 C64 -86(2) .
O27 C66 C67 C70 -161(2) .
O28 C66 C67 C70 27(2) .
O27 C66 C67 C68 73(3) .
O28 C66 C67 C68 -99(2) .
O27 C66 C67 C69 -44(3) .
O28 C66 C67 C69 143.6(19) .
O30 C71 C72 C73 -174(2) .
O29 C71 C72 C73 7(3) .
O30 C71 C72 C76 6(3) .
O29 C71 C72 C76 -172.9(18) .
C76 C72 C73 C74 3(3) .
C71 C72 C73 C74 -177.2(17) .
C72 C73 C74 N83 -3(3) .
N83 C75 C76 C72 0(3) .
C73 C72 C76 C75 -1(3) .
C71 C72 C76 C75 178.9(16) .
O31 C77 C78 C82 158.6(19) .
O32 C77 C78 C82 -25(3) .
O31 C77 C78 C79 -22(3) .
O32 C77 C78 C79 153.9(16) .
C82 C78 C79 C80 1(3) .
C77 C78 C79 C80 -178.4(15) .
C78 C79 C80 N84 -2(3) .
C79 C78 C82 C81 2(3) .
C77 C78 C82 C81 -178.7(18) .
N84 C81 C82 C78 -5(3) .
C76 C75 N83 C74 0(3) .
C76 C75 N83 Fe1D -173.5(13) .
C73 C74 N83 C75 2(3) .
C73 C74 N83 Fe1D 175.5(12) .
C79 C80 N84 C81 0(3) .
C79 C80 N84 Fe1C -172.5(15) .
C82 C81 N84 C80 4(3) .
C82 C81 N84 Fe1C 175.6(14) .
C91 C92 C93 N94 -167(2) .
C92 C93 N94 C95 -176(2) .
C93 N94 C95 C96 -176(2) .
N94 C95 C96 C97 179.2(19) .
O2A C1A C2A C3A -73(4) .
O1A C1A C2A C3A 102(3) .
O2A C1A C2A C5A 165(4) .
O1A C1A C2A C5A -20(3) .
O2A C1A C2A C4A 46(4) .
O1A C1A C2A C4A -139(3) .
O3A C6A C7A C10A -28(3) .
O4A C6A C7A C10A 156(2) .
O3A C6A C7A C8A -153(2) .
O4A C6A C7A C8A 30(3) .
O3A C6A C7A C9A 88(3) .
O4A C6A C7A C9A -89(2) .
O6A C11A C12A C13A -135(4) .
O5A C11A C12A C13A 44(3) .
O6A C11A C12A C15A 99(4) .
O5A C11A C12A C15A -82(3) .
O6A C11A C12A C14A -16(4) .
O5A C11A C12A C14A 163(3) .
O7A C16A C17A C20A 144(2) .
O8A C16A C17A C20A -41(3) .
O7A C16A C17A C18A 18(3) .
O8A C16A C17A C18A -167(2) .
O7A C16A C17A C19A -99(2) .
O8A C16A C17A C19A 77(3) .
O9A C21A C22A C23A -90(4) .
O10A C21A C22A C23A 73(3) .
O9A C21A C22A C25A 33(4) .
O10A C21A C22A C25A -165(3) .
O9A C21A C22A C24A 150(4) .
O10A C21A C22A C24A -47(3) .
O12A C26A C27A C30A 169(2) .
O11A C26A C27A C30A -16(3) .
O12A C26A C27A C28A -68(3) .
O11A C26A C27A C28A 108(3) .
O12A C26A C27A C29A 49(3) .
O11A C26A C27A C29A -135(2) .
O15A C31A C32A C33A -127(3) .
O16A C31A C32A C33A 62(3) .
O15A C31A C32A C35A -4(3) .
O16A C31A C32A C35A -175(2) .
O15A C31A C32A C34A 112(3) .
O16A C31A C32A C34A -59(3) .
O13A C36A C37A C40A 150(3) .
O14A C36A C37A C40A -33(3) .
O13A C36A C37A C38A 26(3) .
O14A C36A C37A C38A -157(3) .
O13A C36A C37A C39A -91(3) .
O14A C36A C37A C39A 86(3) .
Cr6A O18A C41A O17A -3(7) .
Cr6A O18A C41A C42A -166.1(16) .
Cr5A O17A C41A O18A 31(7) .
Cr5A O17A C41A C42A -166.1(16) .
O18A C41A C42A C45A 58(4) .
O17A C41A C42A C45A -110(3) .
O18A C41A C42A C43A -65(4) .
O17A C41A C42A C43A 128(3) .
O18A C41A C42A C44A 176(3) .
O17A C41A C42A C44A 8(4) .
O20A C46A C47A C48A 171(3) .
O19A C46A C47A C48A -4(3) .
O20A C46A C47A C50A 43(3) .
O19A C46A C47A C50A -132(3) .
O20A C46A C47A C49A -72(3) .
O19A C46A C47A C49A 114(3) .
O22A C51A C52A C55A 66(4) .
O21A C51A C52A C55A -113(3) .
O22A C51A C52A C53A -167(3) .
O21A C51A C52A C53A 14(4) .
O22A C51A C52A C54A -48(3) .
O21A C51A C52A C54A 133(3) .
O24A C56A C57A C60A -165(3) .
O23A C56A C57A C60A 14(3) .
O24A C56A C57A C58A -40(3) .
O23A C56A C57A C58A 139(2) .
O24A C56A C57A C59A 78(3) .
O23A C56A C57A C59A -103(2) .
O26A C61A C62A C63A 174(3) .
O25A C61A C62A C63A -19(3) .
O26A C61A C62A C65A -61(3) .
O25A C61A C62A C65A 106(3) .
O26A C61A C62A C64A 57(3) .
O25A C61A C62A C64A -136(2) .
O28A C66A C67A C70A -27(3) .
O27A C66A C67A C70A 151(2) .
O28A C66A C67A C68A -154(3) .
O27A C66A C67A C68A 24(3) .
O28A C66A C67A C69A 89(3) .
O27A C66A C67A C69A -94(2) .
O30A C71A C72A C76A 17(3) .
O29A C71A C72A C76A -160.7(19) .
O30A C71A C72A C73A -164(2) .
O29A C71A C72A C73A 18(3) .
C76A C72A C73A C74A -1(3) .
C71A C72A C73A C74A -179.9(19) .
C72A C73A C74A N84A 1(3) .
C73A C72A C76A C75A 1(3) .
C71A C72A C76A C75A 179.4(18) .
N84A C75A C76A C72A 1(3) .
O31A C77A C78A C79A 177(3) .
O32A C77A C78A C79A -8(4) .
O31A C77A C78A C82A 2(5) .
O32A C77A C78A C82A 177(2) .
C82A C78A C79A C80A -5(3) .
C77A C78A C79A C80A -179(2) .
C78A C79A C80A N83A 1(3) .
C79A C78A C82A C81A 6(3) .
C77A C78A C82A C81A 179(2) .
N83A C81A C82A C78A -2(3) .
C82A C81A N83A C80A -2(3) .
C82A C81A N83A Fe2C 172.6(13) .
C79A C80A N83A C81A 2(3) .
C79A C80A N83A Fe2C -172.4(13) .
C73A C74A N84A C75A 1(3) .
C73A C74A N84A Co3D -170.5(13) 3_445
C73A C74A N84A Fe3D -170.5(13) 3_445
C76A C75A N84A C74A -1(3) .
C76A C75A N84A Co3D 170.2(12) 3_445
C76A C75A N84A Fe3D 170.2(12) 3_445
C91A C92A C93A N94A -173.9(19) .
C92A C93A N94A C95A -180(2) .
C93A N94A C95A C96A 174(2) .
N94A C95A C96A C97A 171(2) .
O2B C1B C2B C3B 17(4) .
O1B C1B C2B C3B -162(2) .
O2B C1B C2B C5B 141(3) .
O1B C1B C2B C5B -38(3) .
O2B C1B C2B C4B -98(4) .
O1B C1B C2B C4B 83(2) .
O3B C6B C7B C10B -29(3) .
O4B C6B C7B C10B 153(2) .
O3B C6B C7B C8B -153(2) .
O4B C6B C7B C8B 29(2) .
O3B C6B C7B C9B 88(2) .
O4B C6B C7B C9B -90(2) .
O5B C11B C12B C15B 168(4) .
O6B C11B C12B C15B -14(3) .
O5B C11B C12B C13B 43(4) .
O6B C11B C12B C13B -140(3) .
O5B C11B C12B C14B -76(4) .
O6B C11B C12B C14B 102(3) .
O8B C16B C17B C20B -74(3) .
O7B C16B C17B C20B 103(3) .
O8B C16B C17B C18B 55(3) .
O7B C16B C17B C18B -129(3) .
O8B C16B C17B C19B 172(3) .
O7B C16B C17B C19B -11(3) .
O10B C21B C22B C25B 144(4) .
O9B C21B C22B C25B -43(3) .
O10B C21B C22B C23B -94(4) .
O9B C21B C22B C23B 78(3) .
O10B C21B C22B C24B 27(4) .
O9B C21B C22B C24B -160(3) .
O11B C26B C27B C30B 158(3) .
O12B C26B C27B C30B -36(3) .
O11B C26B C27B C28B 32(3) .
O12B C26B C27B C28B -162(3) .
O11B C26B C27B C29B -87(3) .
O12B C26B C27B C29B 79(3) .
O14B C31B C32B C33B -148(4) .
O13B C31B C32B C33B 40(3) .
O14B C31B C32B C35B -23(5) .
O13B C31B C32B C35B 165(3) .
O14B C31B C32B C34B 93(4) .
O13B C31B C32B C34B -79(3) .
O16B C36B C37B C40B 168(3) .
O15B C36B C37B C40B -26(4) .
O16B C36B C37B C38B 40(4) .
O15B C36B C37B C38B -154(3) .
O16B C36B C37B C39B -77(3) .
O15B C36B C37B C39B 89(3) .
O17B C41B C42B C45B 61(4) .
O18B C41B C42B C45B -127(3) .
O17B C41B C42B C43B -62(4) .
O18B C41B C42B C43B 109(3) .
O17B C41B C42B C44B 179(4) .
O18B C41B C42B C44B -10(4) .
O20B C46B C47B C50B -177(3) .
O19B C46B C47B C50B -2(3) .
O20B C46B C47B C48B -56(3) .
O19B C46B C47B C48B 120(3) .
O20B C46B C47B C49B 62(3) .
O19B C46B C47B C49B -123(3) .
O22B C51B C52B C55B 13(3) .
O21B C51B C52B C55B -159(3) .
O22B C51B C52B C53B -111(3) .
O21B C51B C52B C53B 77(3) .
O22B C51B C52B C54B 131(3) .
O21B C51B C52B C54B -41(3) .
Cr7B O24B C56B O23B -2(7) .
Cr7B O24B C56B C57B -159.4(18) .
Cr6B O23B C56B O24B 30(7) .
Cr6B O23B C56B C57B -171.3(17) .
O24B C56B C57B C60B -13(4) .
O23B C56B C57B C60B -177(3) .
O24B C56B C57B C58B -140(3) .
O23B C56B C57B C58B 56(3) .
O24B C56B C57B C59B 103(3) .
O23B C56B C57B C59B -61(3) .
O25B C61B C62B C63B 33(3) .
O26B C61B C62B C63B -154(3) .
O25B C61B C62B C65B 156(3) .
O26B C61B C62B C65B -31(3) .
O25B C61B C62B C64B -87(3) .
O26B C61B C62B C64B 86(3) .
O29B C66B C67B C70B -144(3) .
O30B C66B C67B C70B 40(3) .
O29B C66B C67B C68B 89(3) .
O30B C66B C67B C68B -87(3) .
O29B C66B C67B C69B -27(3) .
O30B C66B C67B C69B 156(3) .
O28B C71B C72B C73B -15(3) .
O27B C71B C72B C73B 164(2) .
O28B C71B C72B C76B 165(2) .
O27B C71B C72B C76B -16(3) .
C76B C72B C73B C74B -1(3) .
C71B C72B C73B C74B 179.7(18) .
C72B C73B C74B N83B 4(3) .
C73B C72B C76B C75B -2(3) .
C71B C72B C76B C75B 177.8(19) .
N83B C75B C76B C72B 1(3) .
O32B C77B C78B C79B -155(3) .
O31B C77B C78B C79B 23(4) .
O32B C77B C78B C82B 15(4) .
O31B C77B C78B C82B -167(2) .
C82B C78B C79B C80B 7(3) .
C77B C78B C79B C80B 178(2) .
C78B C79B C80B N84B -3(4) .
N84B C81B C82B C78B 3(3) .
C79B C78B C82B C81B -7(3) .
C77B C78B C82B C81B -179(2) .
C76B C75B N83B C74B 2(3) .
C76B C75B N83B Co2D 172.6(12) 6_576
C76B C75B N83B Fe2D 172.6(12) 6_576
C73B C74B N83B C75B -5(3) .
C73B C74B N83B Co2D -175.5(13) 6_576
C73B C74B N83B Fe2D -175.5(13) 6_576
C79B C80B N84B C81B -2(4) .
C79B C80B N84B Fe3C -169.5(16) .
C82B C81B N84B C80B 3(3) .
C82B C81B N84B Fe3C 170.1(16) .
C91B C92B C93B N94B 179.3(17) .
C92B C93B N94B C95B 174.9(19) .
C93B N94B C95B C96B 177.1(18) .
N94B C95B C96B C97B -178.3(19) .
O2C C1C C2C C5C 138(2) .
O1C C1C C2C C5C -46(2) .
O2C C1C C2C C3C -102(3) .
O1C C1C C2C C3C 74(2) .
O2C C1C C2C C4C 19(3) .
O1C C1C C2C C4C -165(2) .
Fe3C O4C C6C O3C 10(4) .
Fe3C O4C C6C C7C -166.3(14) .
Fe1C O3C C6C O4C -17(4) .
Fe1C O3C C6C C7C 159.3(12) .
O4C C6C C7C C10C 113(2) .
O3C C6C C7C C10C -64(2) .
O4C C6C C7C C8C -9(3) .
O3C C6C C7C C8C 174(2) .
O4C C6C C7C C9C -131(2) .
O3C C6C C7C C9C 52(2) .
O5C C11C C12C C13C 81(3) .
O6C C11C C12C C13C -103(3) .
O5C C11C C12C C15C -155(3) .
O6C C11C C12C C15C 21(3) .
O5C C11C C12C C14C -38(3) .
O6C C11C C12C C14C 138(3) .
O8C C16C C17C C18C 127(2) .
O7C C16C C17C C18C -58(3) .
O8C C16C C17C C20C 4(3) .
O7C C16C C17C C20C 179(2) .
O8C C16C C17C C19C -115(2) .
O7C C16C C17C C19C 60(3) .
O10C C21C C22C C23C -119(2) .
O9C C21C C22C C23C 63(2) .
O10C C21C C22C C25C 4(3) .
O9C C21C C22C C25C -173(2) .
O10C C21C C22C C24C 119(2) .
O9C C21C C22C C24C -59(2) .
O11C C26C C27C C28C -45(3) .
O12C C26C C27C C28C 146(2) .
O11C C26C C27C C30C -169(2) .
O12C C26C C27C C30C 21(3) .
O11C C26C C27C C29C 76(2) .
O12C C26C C27C C29C -94(3) .
O1D C1D C2D C5D -8(3) .
O2D C1D C2D C5D 175(2) .
O1D C1D C2D C3D 116(3) .
O2D C1D C2D C3D -61(2) .
O1D C1D C2D C4D -124(3) .
O2D C1D C2D C4D 60(2) .
O4D C6D C7D C10D 57(3) .
O3D C6D C7D C10D -126(3) .
O4D C6D C7D C8D -178(2) .
O3D C6D C7D C8D -2(3) .
O4D C6D C7D C9D -58(3) .
O3D C6D C7D C9D 119(3) .
Fe3D O6D C11D O5D 7(4) .
Fe3D O6D C11D C12D 162.4(13) .
O5D C11D C12D C13D -26(3) .
O6D C11D C12D C13D 174(2) .
O5D C11D C12D C15D 97(3) .
O6D C11D C12D C15D -62(3) .
O5D C11D C12D C14D -148(2) .
O6D C11D C12D C14D 52(2) .
Fe2D O7D C16D O8D -10(4) .
Fe2D O7D C16D C17D 171.3(12) .
O8D C16D C17D C20D 12(3) .
O7D C16D C17D C20D -169(2) .
O8D C16D C17D C18D 136(3) .
O7D C16D C17D C18D -45(3) .
O8D C16D C17D C19D -106(3) .
O7D C16D C17D C19D 73(2) .
O9D C21D C22D C25D 6(3) .
O10D C21D C22D C25D -179(2) .
O9D C21D C22D C23D 131(3) .
O10D C21D C22D C23D -54(3) .
O9D C21D C22D C24D -109(3) .
O10D C21D C22D C24D 65(2) .
O12D C26D C27D C28D 63(3) .
O11D C26D C27D C28D -145(3) .
O12D C26D C27D C30D -167(2) .
O11D C26D C27D C30D -16(3) .
O12D C26D C27D C29D -53(3) .
O11D C26D C27D C29D 98(3) .
O17 Cr5 F6 Cr6 48.2(8) .
O16 Cr5 F6 Cr6 135.8(7) .
F5 Cr5 F6 Cr6 -132.9(7) .
O19 Cr5 F6 Cr6 -42.8(8) .
O7A Cr2A F1A Cr1A 133.9(8) .
O2A Cr2A F1A Cr1A 47.0(9) .
F2A Cr2A F1A Cr1A -132.8(7) .
O4A Cr2A F1A Cr1A -42.5(8) .
O15A Cr4A F4A Cr5A 41.2(9) .
O13A Cr4A F4A Cr5A -52.1(8) .
F3A Cr4A F4A Cr5A -142.3(7) .
O12A Cr4A F4A Cr5A 127.4(8) .
O25A Cr7A F7A Ni1A -39.6(7) .
O24A Cr7A F7A Ni1A -125.3(7) .
F6A Cr7A F7A Ni1A 143.2(6) .
O29A Cr7A F7A Ni1A 55.0(6) .
O28A Cr1A F8A Ni1A -42.8(7) .
O32A Cr1A F8A Ni1A 52.3(6) .
O3A Cr1A F8A Ni1A -129.4(7) .
F1A Cr1A F8A Ni1A 139.8(6) .
O8B Cr3B F3B Cr4B 123.8(9) .
F2B Cr3B F3B Cr4B -142.6(8) .
O9B Cr3B F3B Cr4B 35.7(10) .
O11B Cr3B F3B Cr4B -53.6(9) .
O27B Cr7B F7B Ni1B -54.4(7) .
O25B Cr7B F7B Ni1B 40.1(8) .
F6B Cr7B F7B Ni1B -142.1(6) .
O24B Cr7B F7B Ni1B 127.4(7) .
O4 C6 O3 Cr1 30(4) .
C7 C6 O3 Cr1 -166.8(10) .
O3 C6 O4 Cr2 4(4) .
C7 C6 O4 Cr2 -158.9(11) .
O6 C11 O5 Cr2 -15(5) .
C12 C11 O5 Cr2 166.8(13) .
O5 C11 O6 Cr3 -13(5) .
C12 C11 O6 Cr3 165.0(14) .
O8 C16 O7 Cr2 -15(4) .
C17 C16 O7 Cr2 155.8(12) .
O7 C16 O8 Cr3 -15(4) .
C17 C16 O8 Cr3 174.5(13) .
O10 C21 O9 Cr3 -7(6) .
C22 C21 O9 Cr3 -173.9(13) .
O9 C21 O10 Cr4 29(6) .
C22 C21 O10 Cr4 -163.7(14) .
O12 C26 O11 Cr3 3(7) .
C27 C26 O11 Cr3 -165.6(12) .
O11 C26 O12 Cr4 17(7) .
C27 C26 O12 Cr4 -174.9(12) .
O14 C31 O13 Cr4 1(8) .
C32 C31 O13 Cr4 177.7(14) .
O13 C31 O14 Cr5 -8(8) .
C32 C31 O14 Cr5 175.0(14) .
O16 C36 O15 Cr4 -2(5) .
C37 C36 O15 Cr4 177.2(13) .
O15 C36 O16 Cr5 -8(5) .
C37 C36 O16 Cr5 172.4(13) .
O18 C41 O17 Cr5 9(6) .
C42 C41 O17 Cr5 -172.9(13) .
O17 C41 O18 Cr6 4(7) .
C42 C41 O18 Cr6 -174.6(16) .
O20 C46 O19 Cr5 4(6) .
C47 C46 O19 Cr5 -178.4(13) .
O19 C46 O20 Cr6 12(6) .
C47 C46 O20 Cr6 -165.9(14) .
O22 C51 O21 Cr6 -6(6) .
C52 C51 O21 Cr6 171.7(14) .
O21 C51 O22 Cr7 -10(6) .
C52 C51 O22 Cr7 172.2(13) .
O26 C61 O25 Cr7 -8(5) .
C62 C61 O25 Cr7 169.5(12) .
O25 C61 O26 Ni1 11(5) .
C62 C61 O26 Ni1 -165.9(12) .
O28 C66 O27 Ni1 -14(4) .
C67 C66 O27 Ni1 176.2(11) .
O27 C66 O28 Cr1 -7(4) .
C67 C66 O28 Cr1 163.6(11) .
O30 C71 O29 Cr7 17(4) .
C72 C71 O29 Cr7 -164.1(12) .
O29 C71 O30 Ni1 -11(4) .
C72 C71 O30 Ni1 170.2(11) .
O32 C77 O31 Ni1 -18(4) .
C78 C77 O31 Ni1 156.7(13) .
O31 C77 O32 Cr1 5(3) .
C78 C77 O32 Cr1 -171.2(10) .
O2A C1A O1A Cr1A 10(7) .
C2A C1A O1A Cr1A -164.7(14) .
O1A C1A O2A Cr2A -1(7) .
C2A C1A O2A Cr2A 173.0(17) .
O4A C6A O3A Cr1A 9(6) .
C7A C6A O3A Cr1A -166.8(12) .
O3A C6A O4A Cr2A 7(6) .
C7A C6A O4A Cr2A -177.8(12) .
O6A C11A O5A Cr2A -9(7) .
C12A C11A O5A Cr2A 171.4(14) .
O5A C11A O6A Cr3A -9(7) .
C12A C11A O6A Cr3A 170.1(15) .
O9A Cr3A O6A C11A -145(4) .
F2A Cr3A O6A C11A 36(4) .
O8A Cr3A O6A C11A -58(4) .
O11A Cr3A O6A C11A 126(4) .
O8A C16A O7A Cr2A -13(5) .
C17A C16A O7A Cr2A 161.9(14) .
O7A C16A O8A Cr3A -6(5) .
C17A C16A O8A Cr3A 179.8(14) .
O10A C21A O9A Cr3A 29(8) .
C22A C21A O9A Cr3A -173.8(14) .
O6A Cr3A O9A C21A 175(4) .
F3A Cr3A O9A C21A -6(4) .
O8A Cr3A O9A C21A 83(4) .
O11A Cr3A O9A C21A -98(4) .
O9A C21A O10A Cr4A -5(7) .
C22A C21A O10A Cr4A -162.8(13) .
O12A C26A O11A Cr3A 7(5) .
C27A C26A O11A Cr3A -167.2(12) .
O11A C26A O12A Cr4A 8(6) .
C27A C26A O12A Cr4A -177.6(13) .
O14A C36A O13A Cr4A -1(6) .
C37A C36A O13A Cr4A 174.9(12) .
O13A C36A O14A Cr5A -17(7) .
C37A C36A O14A Cr5A 166.8(13) .
O16A C31A O15A Cr4A -25(6) .
C32A C31A O15A Cr4A 167.1(14) .
O15A C31A O16A Cr5A 7(6) .
C32A C31A O16A Cr5A 174.9(12) .
O20A C46A O19A Cr5A 23(6) .
C47A C46A O19A Cr5A -163.9(13) .
O19A C46A O20A Cr6A 7(7) .
C47A C46A O20A Cr6A -166.6(15) .
O22A C51A O21A Cr6A -12(6) .
C52A C51A O21A Cr6A 167.3(16) .
F6A Cr6A O21A C51A 1(3) .
O18A Cr6A O21A C51A -179(3) .
O20A Cr6A O21A C51A -89(3) .
O23A Cr6A O21A C51A 92(3) .
O21A C51A O22A Cr7A -17(5) .
C52A C51A O22A Cr7A 163.7(16) .
O25A Cr7A O22A C51A -135(3) .
O24A Cr7A O22A C51A -49(3) .
F6A Cr7A O22A C51A 42(3) .
O29A Cr7A O22A C51A 131(3) .
O24A C56A O23A Cr6A -20(5) .
C57A C56A O23A Cr6A 161.1(12) .
O23A C56A O24A Cr7A -8(6) .
C57A C56A O24A Cr7A 170.3(14) .
O26A C61A O25A Cr7A 7(5) .
C62A C61A O25A Cr7A -156.2(14) .
O25A C61A O26A Ni1A 6(6) .
C62A C61A O26A Ni1A 169.4(13) .
O28A C66A O27A Ni1A -11(6) .
C67A C66A O27A Ni1A 172.1(11) .
O27A C66A O28A Cr1A 16(7) .
C67A C66A O28A Cr1A -167.1(13) .
F8A Cr1A O28A C66A 13(3) .
O32A Cr1A O28A C66A -79(3) .
O3A Cr1A O28A C66A 101(3) .
O1A Cr1A O28A C66A -166(3) .
O30A C71A O29A Cr7A -12(5) .
C72A C71A O29A Cr7A 165.0(11) .
O29A C71A O30A Ni1A 18(5) .
C72A C71A O30A Ni1A -158.6(14) .
O32A C77A O31A Ni1A 20(5) .
C78A C77A O31A Ni1A -165.0(18) .
O31A C77A O32A Cr1A -19(5) .
C78A C77A O32A Cr1A 165.0(15) .
O2B C1B O1B Cr2B -8(4) .
C2B C1B O1B Cr2B 171.0(16) .
O1B C1B O2B Cr1B -8(5) .
C2B C1B O2B Cr1B 173(2) .
O30B Cr1B O2B C1B 170(4) .
O32B Cr1B O2B C1B -96(4) .
F1B Cr1B O2B C1B -8(4) .
O4B Cr1B O2B C1B 82(4) .
O4B C6B O3B Cr2B -7(4) .
C7B C6B O3B Cr2B 175.2(12) .
O3B C6B O4B Cr1B -9(4) .
C7B C6B O4B Cr1B 169.0(13) .
O6B C11B O5B Cr2B 28(7) .
C12B C11B O5B Cr2B -155(2) .
O3B Cr2B O5B C11B 76(4) .
F2B Cr2B O5B C11B -12(4) .
O1B Cr2B O5B C11B 171(4) .
O7B Cr2B O5B C11B -104(4) .
O5B C11B O6B Cr3B 7(6) .
C12B C11B O6B Cr3B -170.3(15) .
O8B C16B O7B Cr2B 14(6) .
C17B C16B O7B Cr2B -161.3(15) .
O7B C16B O8B Cr3B 13(6) .
C17B C16B O8B Cr3B -171.1(19) .
O10B C21B O9B Cr3B -23(8) .
C22B C21B O9B Cr3B 168.3(14) .
O9B C21B O10B Cr4B -2(9) .
C22B C21B O10B Cr4B 166.2(17) .
F3B Cr4B O10B C21B 34(4) .
O12B Cr4B O10B C21B -55(4) .
O15B Cr4B O10B C21B 125(4) .
O13B Cr4B O10B C21B -144(4) .
O12B C26B O11B Cr3B 5(6) .
C27B C26B O11B Cr3B 164.9(12) .
O11B C26B O12B Cr4B -21(7) .
C27B C26B O12B Cr4B 179.6(14) .
O14B C31B O13B Cr4B 17(7) .
C32B C31B O13B Cr4B -171.1(13) .
O13B C31B O14B Cr5B -4(8) .
C32B C31B O14B Cr5B -174.8(16) .
O16B C36B O15B Cr4B -7(7) .
C37B C36B O15B Cr4B -169.6(13) .
O15B C36B O16B Cr5B 23(7) .
C37B C36B O16B Cr5B -175.0(13) .
O18B C41B O17B Cr5B -27(7) .
C42B C41B O17B Cr5B 144(3) .
F5B Cr5B O17B C41B 13(4) .
O16B Cr5B O17B C41B -80(4) .
O19B Cr5B O17B C41B 100(4) .
O14B Cr5B O17B C41B -170(4) .
O17B C41B O18B Cr6B -8(6) .
C42B C41B O18B Cr6B -179.6(18) .
O20B C46B O19B Cr5B -13(5) .
C47B C46B O19B Cr5B 172.1(14) .
O19B C46B O20B Cr6B -15(5) .
C47B C46B O20B Cr6B 159.5(15) .
O22B C51B O21B Cr6B 27(6) .
C52B C51B O21B Cr6B -163.3(17) .
O20B Cr6B O21B C51B 79(3) .
F6B Cr6B O21B C51B -11(3) .
O23B Cr6B O21B C51B -104(3) .
O18B Cr6B O21B C51B 170(3) .
O21B C51B O22B Cr7B 7(6) .
C52B C51B O22B Cr7B -162.2(15) .
O26B C61B O25B Cr7B 1(7) .
C62B C61B O25B Cr7B 173.1(13) .
O25B C61B O26B Ni1B -11(6) .
C62B C61B O26B Ni1B 177.4(11) .
O28B C71B O27B Cr7B 11(4) .
C72B C71B O27B Cr7B -168.0(12) .
O27B C71B O28B Ni1B -16(4) .
C72B C71B O28B Ni1B 163.2(14) .
O30B C66B O29B Ni1B 2(6) .
C67B C66B O29B Ni1B -172.8(12) .
O29B C66B O30B Cr1B -9(6) .
C67B C66B O30B Cr1B 165.9(15) .
O32B C77B O31B Ni1B -24(7) .
C78B C77B O31B Ni1B 158.8(13) .
O31B C77B O32B Cr1B 24(8) .
C78B C77B O32B Cr1B -159.0(15) .
O2C C1C O1C Fe1C 5(4) .
C2C C1C O1C Fe1C -170.3(13) .
O1C C1C O2C Fe3C -15(4) .
C2C C1C O2C Fe3C 159.8(17) .
O6C C11C O5C Fe3C 28(5) .
C12C C11C O5C Fe3C -157.1(18) .
O5C C11C O6C Fe2C -22(5) .
C12C C11C O6C Fe2C 163.0(15) .
O8C C16C O7C Fe3C -21(4) .
C17C C16C O7C Fe3C 165.6(15) .
O7C C16C O8C Fe2C 19(4) .
C17C C16C O8C Fe2C -167.7(14) .
O10C C21C O9C Fe2C -5(4) .
C22C C21C O9C Fe2C 172.2(11) .
O9C C21C O10C Fe1C 3(4) .
C22C C21C O10C Fe1C -174.8(12) .
O12C C26C O11C Fe2C -13(4) .
C27C C26C O11C Fe2C 178.1(12) .
O11C C26C O12C Fe1C 10(4) .
C27C C26C O12C Fe1C 177.4(13) .
O8C Fe2C O13C Fe3C -46.8(11) .
O9C Fe2C O13C Fe3C 131.8(9) .
O11C Fe2C O13C Fe3C -136.5(9) .
O6C Fe2C O13C Fe3C 43.7(10) .
O8C Fe2C O13C Fe1C 136.4(9) .
O9C Fe2C O13C Fe1C -45.0(10) .
O11C Fe2C O13C Fe1C 46.7(10) .
O6C Fe2C O13C Fe1C -133.2(9) .
O2D C1D O1D Fe1D 11(5) .
C2D C1D O1D Fe1D -164.1(14) .
O1D C1D O2D Fe2D 0(4) .
C2D C1D O2D Fe2D 176.1(12) .
O4D C6D O3D Fe1D -3(4) .
C7D C6D O3D Fe1D -178.9(14) .
O3D C6D O4D Fe2D 12(4) .
C7D C6D O4D Fe2D -172.2(14) .
O6D C11D O5D Fe2D -3(4) .
C12D C11D O5D Fe2D -157.3(14) .
O7D C16D O8D Fe3D 14(4) .
C17D C16D O8D Fe3D -167.0(14) .
O10D C21D O9D Fe3D 9(6) .
C22D C21D O9D Fe3D -177.6(13) .
O9D C21D O10D Fe1D -3(5) .
C22D C21D O10D Fe1D -177.4(13) .
O12D C26D O11D Fe3D -11(4) .
C27D C26D O11D Fe3D -157.2(15) .
O11D C26D O12D Fe1D 16(4) .
C27D C26D O12D Fe1D 165.9(14) .
O3D Fe1D O13D Fe3D -132.2(9) .
O1D Fe1D O13D Fe3D 137.4(9) .
O10D Fe1D O13D Fe3D 49.1(10) .
O12D Fe1D O13D Fe3D -42.4(9) .
O3D Fe1D O13D Fe2D 46.4(9) .
O1D Fe1D O13D Fe2D -44.0(9) .
O10D Fe1D O13D Fe2D -132.3(9) .
O12D Fe1D O13D Fe2D 136.2(9) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.004 -0.005 -0.006 81539 10554
2 0.4 0.116 0.036 35 7
3 0.9 0.616 0.036 35 7
4 0.593 0.081 0.108 28 3
5 0.093 0.581 0.108 28 3
6 0.222 0.325 0.227 75 7
7 0.722 0.825 0.227 75 7
8 0.778 0.325 0.273 75 16
9 0.278 0.825 0.273 75 16
10 0.407 0.081 0.392 28 5
11 0.907 0.581 0.392 28 5
12 0.6 0.116 0.464 35 14
13 0.1 0.616 0.464 35 14
14 0.9 0.384 0.536 35 5
15 0.4 0.884 0.536 35 5
16 0.093 0.419 0.608 28 4
17 0.593 0.919 0.608 28 4
18 0.722 0.175 0.727 75 7
19 0.222 0.675 0.727 75 7
20 0.278 0.175 0.773 75 17
21 0.778 0.675 0.773 75 17
22 0.907 0.419 0.892 28 6
23 0.407 0.919 0.892 28 6
24 0.1 0.384 0.964 35 12
25 0.6 0.884 0.964 35 12
