#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:01:45 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176005 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/77/7037729.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_7037729
loop_
_publ_author_name
'Whitehead, George F. S.'
'Ferrando-Soria, Jesús'
'Carthy, Laura'
'Pritchard, Robin G.'
'Teat, Simon J.'
'Timco, Grigore A.'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Synthesis and reactions of N-heterocycle functionalised variants of
 heterometallic {Cr7Ni} rings.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1638
_journal_page_last               1647
_journal_paper_doi               10.1039/c5dt04062k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C184 H312 Cr14 F28 Mn N4 Ni2 O68'
_chemical_formula_weight         5100.71
_chemical_name_systematic
'[nPr2NH2][Cr7NiF8(O2C5H9)(O2CC5H4N)]2[Mn(hfac)2]'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-08-08T10:00:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                99.731(2)
_cell_angle_beta                 98.643(2)
_cell_angle_gamma                111.648(2)
_cell_formula_units_Z            1
_cell_length_a                   16.5428(5)
_cell_length_b                   16.6931(5)
_cell_length_c                   26.9382(11)
_cell_measurement_temperature    90(2)
_cell_volume                     6628.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            175795
_diffrn_reflns_theta_full        31.18
_diffrn_reflns_theta_max         31.18
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2657.0
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Et2O/MeCN'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.442
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.335
_refine_ls_extinction_coef       0.0260(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1358
_refine_ls_number_reflns         33006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.08
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1141P)²+10.0753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2136
_refine_ls_wR_factor_ref         0.24
_reflns_number_gt                25495
_reflns_number_total             33006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04062k2.cif
_cod_data_source_block           gt415_08
_cod_depositor_comments
'Adding full bibliography for 7037717--7037737.cif.'
_cod_database_code               7037729
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1061(4) 1.0983(4) 0.35025(16) 0.0661(15) Uani 1 1 d .
C2 C 0.0392(5) 1.1418(5) 0.3538(2) 0.0843(19) Uani 1 1 d .
C3 C 0.0145(6) 1.1547(7) 0.2978(3) 0.128(3) Uani 1 1 d .
H3A H 0.0686 1.193 0.289 0.192 Uiso 1 1 calc R
H3B H -0.0285 1.1824 0.2968 0.192 Uiso 1 1 calc R
H3C H -0.0121 1.0967 0.2728 0.192 Uiso 1 1 calc R
C4 C 0.0826(6) 1.2308(6) 0.3891(3) 0.115(3) Uani 1 1 d .
H4A H 0.1333 1.2676 0.3769 0.172 Uiso 1 1 calc R
H4B H 0.104 1.2259 0.4239 0.172 Uiso 1 1 calc R
H4C H 0.0395 1.2582 0.39 0.172 Uiso 1 1 calc R
C5 C -0.0387(7) 1.0845(7) 0.3723(6) 0.185(6) Uani 1 1 d .
H5A H -0.0674 1.0253 0.3485 0.277 Uiso 1 1 calc R
H5B H -0.0821 1.1115 0.3733 0.277 Uiso 1 1 calc R
H5C H -0.0174 1.0793 0.4071 0.277 Uiso 1 1 calc R
C6 C 0.2850(4) 1.0567(4) 0.42706(16) 0.0624(13) Uani 1 1 d .
C7 C 0.3292(7) 1.0678(6) 0.4832(2) 0.116(3) Uani 1 1 d .
C8 C 0.3335(10) 0.9769(8) 0.4865(5) 0.223(9) Uani 1 1 d .
H8A H 0.3704 0.9639 0.4637 0.334 Uiso 1 1 calc R
H8B H 0.2729 0.9298 0.4755 0.334 Uiso 1 1 calc R
H8C H 0.3598 0.98 0.5222 0.334 Uiso 1 1 calc R
C9 C 0.2685(13) 1.0782(17) 0.5153(4) 0.329(15) Uani 1 1 d .
H9A H 0.2952 1.0848 0.5516 0.493 Uiso 1 1 calc R
H9B H 0.2117 1.0257 0.504 0.493 Uiso 1 1 calc R
H9C H 0.2576 1.1311 0.5119 0.493 Uiso 1 1 calc R
C10 C 0.4204(9) 1.1364(6) 0.4985(4) 0.206(8) Uani 1 1 d .
H10A H 0.4534 1.1264 0.4724 0.309 Uiso 1 1 calc R
H10B H 0.4504 1.1338 0.5321 0.309 Uiso 1 1 calc R
H10C H 0.4187 1.195 0.5012 0.309 Uiso 1 1 calc R
C11 C 0.0301(6) 0.8021(6) 0.3970(3) 0.100(2) Uani 1 1 d .
C12 C -0.0243(10) 0.7878(9) 0.4375(5) 0.155(5) Uani 1 1 d .
C13 C -0.0485(9) 0.8636(9) 0.4541(5) 0.176(6) Uani 1 1 d .
H13A H -0.0795 0.8745 0.4237 0.264 Uiso 1 1 calc R
H13B H 0.0059 0.9167 0.4715 0.264 Uiso 1 1 calc R
H13C H -0.0879 0.8495 0.478 0.264 Uiso 1 1 calc R
C14 C 0.0300(14) 0.7702(14) 0.4827(6) 0.273(12) Uani 1 1 d .
H14A H 0.0433 0.719 0.4699 0.409 Uiso 1 1 calc R
H14B H -0.0047 0.7578 0.509 0.409 Uiso 1 1 calc R
H14C H 0.086 0.8227 0.498 0.409 Uiso 1 1 calc R
C15 C -0.1101(16) 0.7117(14) 0.4144(9) 0.307(15) Uani 1 1 d .
H15A H -0.1437 0.7254 0.3862 0.46 Uiso 1 1 calc R
H15B H -0.1446 0.6996 0.4408 0.46 Uiso 1 1 calc R
H15C H -0.0992 0.6594 0.4005 0.46 Uiso 1 1 calc R
C16 C 0.0024(4) 0.7833(4) 0.2580(2) 0.0735(15) Uani 1 1 d .
C17 C -0.0782(5) 0.7553(6) 0.2130(4) 0.119(3) Uani 1 1 d .
C18 C -0.0538(7) 0.8178(12) 0.1759(3) 0.193(7) Uani 1 1 d .
H18A H -0.1053 0.8 0.1468 0.289 Uiso 1 1 calc R
H18B H -0.003 0.8137 0.1627 0.289 Uiso 1 1 calc R
H18C H -0.0377 0.8792 0.1947 0.289 Uiso 1 1 calc R
C19 C -0.1469(5) 0.7802(8) 0.2362(5) 0.145(4) Uani 1 1 d .
H19A H -0.2008 0.7634 0.209 0.217 Uiso 1 1 calc R
H19B H -0.1217 0.8444 0.2512 0.217 Uiso 1 1 calc R
H19C H -0.1623 0.7487 0.2632 0.217 Uiso 1 1 calc R
C20 C -0.1084(14) 0.6630(10) 0.1871(9) 0.43(2) Uani 1 1 d .
H20A H -0.1602 0.6465 0.1585 0.642 Uiso 1 1 calc R
H20B H -0.1254 0.6263 0.2118 0.642 Uiso 1 1 calc R
H20C H -0.0602 0.6533 0.1735 0.642 Uiso 1 1 calc R
C21 C 0.0286(3) 0.5228(4) 0.2853(3) 0.0779(17) Uani 1 1 d .
C22 C -0.0496(5) 0.4351(5) 0.2818(5) 0.124(4) Uani 1 1 d .
C23 C -0.0755(9) 0.3773(7) 0.2267(8) 0.250(10) Uani 1 1 d .
H23A H -0.1001 0.405 0.2026 0.374 Uiso 1 1 calc R
H23B H -0.1206 0.3182 0.2248 0.374 Uiso 1 1 calc R
H23C H -0.0224 0.3718 0.2174 0.374 Uiso 1 1 calc R
C24 C -0.0132(6) 0.3911(9) 0.3176(8) 0.231(10) Uani 1 1 d .
H24A H 0.0383 0.3833 0.3072 0.346 Uiso 1 1 calc R
H24B H -0.0595 0.3329 0.3161 0.346 Uiso 1 1 calc R
H24C H 0.0056 0.4281 0.3531 0.346 Uiso 1 1 calc R
C25 C -0.1286(5) 0.4483(8) 0.2926(6) 0.174(6) Uani 1 1 d .
H25A H -0.1495 0.4755 0.2667 0.26 Uiso 1 1 calc R
H25B H -0.1132 0.4875 0.3272 0.26 Uiso 1 1 calc R
H25C H -0.1762 0.3909 0.291 0.26 Uiso 1 1 calc R
C26 C 0.2440(3) 0.6573(3) 0.37088(18) 0.0563(10) Uani 1 1 d .
C27 C 0.2930(5) 0.6452(5) 0.4204(3) 0.090(2) Uani 1 1 d .
C28 C 0.3797(6) 0.6419(6) 0.4131(4) 0.127(3) Uani 1 1 d .
H28A H 0.3686 0.5954 0.3822 0.191 Uiso 1 1 calc R
H28B H 0.408 0.6288 0.4435 0.191 Uiso 1 1 calc R
H28C H 0.4193 0.6995 0.4089 0.191 Uiso 1 1 calc R
C29 C 0.2343(8) 0.5519(10) 0.4237(6) 0.256(11) Uani 1 1 d .
H29A H 0.2266 0.5088 0.3918 0.385 Uiso 1 1 calc R
H29B H 0.1757 0.5496 0.4279 0.385 Uiso 1 1 calc R
H29C H 0.2629 0.5374 0.4534 0.385 Uiso 1 1 calc R
C30 C 0.3076(11) 0.7153(11) 0.4648(3) 0.207(8) Uani 1 1 d .
H30A H 0.25 0.7158 0.4691 0.31 Uiso 1 1 calc R
H30B H 0.3454 0.7727 0.4594 0.31 Uiso 1 1 calc R
H30C H 0.3373 0.705 0.4958 0.31 Uiso 1 1 calc R
C31 C 0.2810(3) 0.4777(2) 0.22003(15) 0.0436(8) Uani 1 1 d .
C32 C 0.2763(3) 0.3831(3) 0.21419(18) 0.0558(10) Uani 1 1 d .
C33 C 0.2146(8) 0.3309(4) 0.1597(3) 0.142(4) Uani 1 1 d .
H33A H 0.2416 0.3576 0.1332 0.213 Uiso 1 1 calc R
H33B H 0.156 0.3334 0.1579 0.213 Uiso 1 1 calc R
H33C H 0.2073 0.2688 0.1535 0.213 Uiso 1 1 calc R
C34 C 0.3688(5) 0.3851(5) 0.2173(4) 0.105(3) Uani 1 1 d .
H34A H 0.3942 0.4124 0.1906 0.157 Uiso 1 1 calc R
H34B H 0.3655 0.3243 0.2117 0.157 Uiso 1 1 calc R
H34C H 0.407 0.42 0.2515 0.157 Uiso 1 1 calc R
C35 C 0.2352(5) 0.3425(4) 0.2550(3) 0.095(2) Uani 1 1 d .
H35A H 0.1753 0.3421 0.2522 0.143 Uiso 1 1 calc R
H35B H 0.2727 0.3776 0.2894 0.143 Uiso 1 1 calc R
H35C H 0.231 0.2814 0.2501 0.143 Uiso 1 1 calc R
C36 C 0.1793(4) 0.5851(3) 0.14410(17) 0.0596(12) Uani 1 1 d .
C37 C 0.1125(5) 0.5451(3) 0.0914(2) 0.088(2) Uani 1 1 d .
C38 C 0.1185(8) 0.6102(4) 0.0615(3) 0.167(6) Uani 1 1 d .
H38A H 0.1115 0.6607 0.0818 0.25 Uiso 1 1 calc R
H38B H 0.0711 0.5833 0.0296 0.25 Uiso 1 1 calc R
H38C H 0.1769 0.6308 0.0526 0.25 Uiso 1 1 calc R
C39 C 0.1194(6) 0.4645(4) 0.0678(2) 0.105(3) Uani 1 1 d .
H39A H 0.1153 0.427 0.0925 0.158 Uiso 1 1 calc R
H39B H 0.177 0.4792 0.0581 0.158 Uiso 1 1 calc R
H39C H 0.0707 0.4325 0.0368 0.158 Uiso 1 1 calc R
C40 C 0.0141(7) 0.5165(11) 0.0998(4) 0.212(8) Uani 1 1 d .
H40A H 0.0024 0.4711 0.1197 0.319 Uiso 1 1 calc R
H40B H -0.0287 0.4924 0.0661 0.319 Uiso 1 1 calc R
H40C H 0.0076 0.5685 0.1189 0.319 Uiso 1 1 calc R
C41 C 0.4940(4) 0.6604(3) 0.12902(17) 0.0622(12) Uani 1 1 d .
C42 C 0.5251(6) 0.6086(4) 0.0889(2) 0.095(2) Uani 1 1 d .
C43 C 0.5463(9) 0.6588(6) 0.0484(3) 0.155(5) Uani 1 1 d .
H43A H 0.5805 0.7221 0.0649 0.233 Uiso 1 1 calc R
H43B H 0.4907 0.6505 0.0252 0.233 Uiso 1 1 calc R
H43C H 0.5819 0.6368 0.0283 0.233 Uiso 1 1 calc R
C44 C 0.6295(8) 0.6268(7) 0.1153(5) 0.159(5) Uani 1 1 d .
H44A H 0.6671 0.6906 0.1235 0.238 Uiso 1 1 calc R
H44B H 0.6521 0.5947 0.091 0.238 Uiso 1 1 calc R
H44C H 0.6311 0.6058 0.1472 0.238 Uiso 1 1 calc R
C45 C 0.4746(10) 0.5141(6) 0.0785(5) 0.212(8) Uani 1 1 d .
H45A H 0.4968 0.4834 0.0531 0.318 Uiso 1 1 calc R
H45B H 0.4113 0.4997 0.0647 0.318 Uiso 1 1 calc R
H45C H 0.4814 0.4947 0.1107 0.318 Uiso 1 1 calc R
C46 C 0.5507(3) 0.7445(3) 0.26632(14) 0.0440(8) Uani 1 1 d .
C47 C 0.6144(4) 0.7336(3) 0.30966(19) 0.0649(13) Uani 1 1 d .
C48 C 0.6959(5) 0.8183(4) 0.3326(2) 0.0877(19) Uani 1 1 d .
H48A H 0.7272 0.836 0.3055 0.132 Uiso 1 1 calc R
H48B H 0.7357 0.8093 0.3598 0.132 Uiso 1 1 calc R
H48C H 0.678 0.8652 0.3475 0.132 Uiso 1 1 calc R
C49 C 0.6405(5) 0.6591(4) 0.2843(3) 0.0886(19) Uani 1 1 d .
H49A H 0.5866 0.6041 0.2698 0.133 Uiso 1 1 calc R
H49B H 0.6814 0.6492 0.3105 0.133 Uiso 1 1 calc R
H49C H 0.6701 0.6768 0.2566 0.133 Uiso 1 1 calc R
C50 C 0.5646(6) 0.7038(5) 0.3507(2) 0.106(3) Uani 1 1 d .
H50A H 0.5124 0.6478 0.3349 0.158 Uiso 1 1 calc R
H50B H 0.545 0.7493 0.3654 0.158 Uiso 1 1 calc R
H50C H 0.6043 0.6951 0.3781 0.158 Uiso 1 1 calc R
C51 C 0.6810(3) 0.9874(3) 0.17311(15) 0.0489(9) Uani 1 1 d .
C52 C 0.7674(3) 1.0127(3) 0.15540(19) 0.0573(10) Uani 1 1 d .
C53 C 0.8227(4) 1.1120(4) 0.1743(2) 0.0782(15) Uani 1 1 d .
H53A H 0.8782 1.1273 0.1622 0.117 Uiso 1 1 calc R
H53B H 0.837 1.1289 0.2122 0.117 Uiso 1 1 calc R
H53C H 0.7886 1.1439 0.1607 0.117 Uiso 1 1 calc R
C54 C 0.7410(4) 0.9847(4) 0.0957(2) 0.0710(13) Uani 1 1 d .
H54A H 0.7951 0.9999 0.0822 0.107 Uiso 1 1 calc R
H54B H 0.7056 1.0159 0.0828 0.107 Uiso 1 1 calc R
H54C H 0.7054 0.9204 0.0842 0.107 Uiso 1 1 calc R
C55 C 0.8205(4) 0.9612(5) 0.1745(3) 0.0821(17) Uani 1 1 d .
H55A H 0.8761 0.978 0.1625 0.123 Uiso 1 1 calc R
H55B H 0.7848 0.8973 0.1609 0.123 Uiso 1 1 calc R
H55C H 0.8347 0.9754 0.2125 0.123 Uiso 1 1 calc R
C56 C 0.4495(3) 0.9096(3) 0.10703(14) 0.0481(9) Uani 1 1 d .
C57 C 0.4010(3) 0.8841(3) 0.05058(16) 0.0574(10) Uani 1 1 d .
C58 C 0.3574(4) 0.9474(4) 0.04004(18) 0.0667(13) Uani 1 1 d .
H58A H 0.4031 1.0085 0.0496 0.1 Uiso 1 1 calc R
H58B H 0.3126 0.9431 0.0606 0.1 Uiso 1 1 calc R
H58C H 0.3285 0.9315 0.0032 0.1 Uiso 1 1 calc R
C59 C 0.4733(4) 0.8906(5) 0.01935(18) 0.0778(16) Uani 1 1 d .
H59A H 0.5182 0.9519 0.0284 0.117 Uiso 1 1 calc R
H59B H 0.4454 0.8728 -0.0178 0.117 Uiso 1 1 calc R
H59C H 0.5021 0.8511 0.0276 0.117 Uiso 1 1 calc R
C60 C 0.3323(4) 0.7887(4) 0.0364(2) 0.0760(15) Uani 1 1 d .
H60A H 0.362 0.7494 0.0435 0.114 Uiso 1 1 calc R
H60B H 0.3032 0.7717 -0.0005 0.114 Uiso 1 1 calc R
H60C H 0.2874 0.7834 0.0569 0.114 Uiso 1 1 calc R
C61 C 0.5626(3) 1.2299(3) 0.19301(18) 0.0512(9) Uani 1 1 d .
C62 C 0.5889(3) 1.2983(3) 0.1606(2) 0.0632(12) Uani 1 1 d .
C63 C 0.5030(4) 1.2736(4) 0.1187(2) 0.0798(16) Uani 1 1 d .
H63A H 0.4559 1.2791 0.1353 0.12 Uiso 1 1 calc R
H63B H 0.4834 1.2122 0.0987 0.12 Uiso 1 1 calc R
H63C H 0.5155 1.3137 0.0955 0.12 Uiso 1 1 calc R
C64 C 0.6162(5) 1.3921(3) 0.1944(3) 0.0840(18) Uani 1 1 d .
H64A H 0.567 1.3942 0.21 0.126 Uiso 1 1 calc R
H64B H 0.6297 1.4351 0.173 0.126 Uiso 1 1 calc R
H64C H 0.6692 1.4068 0.2218 0.126 Uiso 1 1 calc R
C65 C 0.6619(5) 1.2912(4) 0.1355(3) 0.093(2) Uani 1 1 d .
H65A H 0.6774 1.3349 0.1146 0.14 Uiso 1 1 calc R
H65B H 0.6413 1.2313 0.1133 0.14 Uiso 1 1 calc R
H65C H 0.7147 1.3029 0.1623 0.14 Uiso 1 1 calc R
C66 C 0.6266(3) 1.1495(3) 0.31186(16) 0.0472(8) Uani 1 1 d .
C67 C 0.7008(3) 1.1575(4) 0.35664(18) 0.0620(11) Uani 1 1 d .
C68 C 0.7025(5) 1.0617(4) 0.3512(3) 0.0883(19) Uani 1 1 d .
H68A H 0.6462 1.0202 0.3564 0.132 Uiso 1 1 calc R
H68B H 0.7526 1.0653 0.3774 0.132 Uiso 1 1 calc R
H68C H 0.7096 1.0406 0.3166 0.132 Uiso 1 1 calc R
C69 C 0.7874(4) 1.2165(4) 0.3487(3) 0.0855(18) Uani 1 1 d .
H69A H 0.7931 1.1947 0.3138 0.128 Uiso 1 1 calc R
H69B H 0.8363 1.2169 0.3744 0.128 Uiso 1 1 calc R
H69C H 0.7902 1.277 0.3527 0.128 Uiso 1 1 calc R
C70 C 0.6810(5) 1.1818(6) 0.4079(2) 0.097(2) Uani 1 1 d .
H70A H 0.6223 1.1386 0.4088 0.145 Uiso 1 1 calc R
H70B H 0.6808 1.2412 0.4132 0.145 Uiso 1 1 calc R
H70C H 0.7269 1.1815 0.4354 0.145 Uiso 1 1 calc R
C71 C 0.4356(6) 1.3046(4) 0.3532(2) 0.080(2) Uani 1 1 d .
C72 C 0.4829(8) 1.3960(4) 0.3927(3) 0.149(5) Uani 1 1 d .
C73 C 0.5348(9) 1.3823(5) 0.4372(3) 0.191(7) Uani 1 1 d .
H73A H 0.4977 1.3284 0.4464 0.286 Uiso 1 1 calc R
H73B H 0.5538 1.4335 0.4667 0.286 Uiso 1 1 calc R
H73C H 0.5876 1.3757 0.4282 0.286 Uiso 1 1 calc R
C74 C 0.5185(17) 1.4630(5) 0.3704(5) 0.321(15) Uani 1 1 d .
H74A H 0.4739 1.4588 0.3405 0.481 Uiso 1 1 calc R
H74B H 0.5706 1.4591 0.3588 0.481 Uiso 1 1 calc R
H74C H 0.5369 1.5199 0.3955 0.481 Uiso 1 1 calc R
C75 C 0.4075(15) 1.4154(11) 0.4167(6) 0.320(15) Uani 1 1 d .
H75A H 0.3786 1.3683 0.4336 0.48 Uiso 1 1 calc R
H75B H 0.3627 1.4171 0.3891 0.48 Uiso 1 1 calc R
H75C H 0.4348 1.4728 0.4423 0.48 Uiso 1 1 calc R
C76 C 0.2735(3) 1.1353(2) 0.22277(14) 0.0439(8) Uani 1 1 d .
C77 C 0.2092(3) 1.1043(2) 0.17069(13) 0.0417(8) Uani 1 1 d .
C78 C 0.1182(3) 1.0774(3) 0.16685(15) 0.0479(8) Uani 1 1 d .
H78 H 0.0952 1.0788 0.1971 0.057 Uiso 1 1 calc R
C79 C 0.0614(3) 1.0484(3) 0.11810(16) 0.0508(9) Uani 1 1 d .
H79 H -0.001 1.0308 0.1154 0.061 Uiso 1 1 calc R
C81 C 0.1789(3) 1.0692(3) 0.07861(15) 0.0469(8) Uani 1 1 d .
H81 H 0.2001 1.0655 0.0478 0.056 Uiso 1 1 calc R
C82 C 0.2401(3) 1.1001(3) 0.12566(14) 0.0445(8) Uani 1 1 d .
H82 H 0.3022 1.1182 0.1271 0.053 Uiso 1 1 calc R
C83 C -0.0786(3) 1.2176(3) 0.0499(2) 0.0619(11) Uani 1 1 d .
C84 C -0.0276(3) 1.1674(3) 0.02583(16) 0.0537(10) Uani 1 1 d .
C85 C 0.0486(4) 1.2171(3) 0.0096(2) 0.0660(13) Uani 1 1 d .
H85 H 0.0633 1.2787 0.013 0.079 Uiso 1 1 calc R
C86 C 0.1031(3) 1.1813(3) -0.01105(17) 0.0580(11) Uani 1 1 d .
C87 C 0.1907(5) 1.2452(4) -0.0212(2) 0.0802(17) Uani 1 1 d .
C91 C 0.4694(5) 0.9047(5) 0.3787(3) 0.095(2) Uani 1 1 d .
H91A H 0.5082 0.9504 0.41 0.143 Uiso 1 1 calc R
H91B H 0.5052 0.8793 0.361 0.143 Uiso 1 1 calc R
H91C H 0.423 0.8577 0.3885 0.143 Uiso 1 1 calc R
C92 C 0.4268(4) 0.9453(4) 0.3435(2) 0.0746(15) Uani 1 1 d .
H92A H 0.3924 0.9723 0.3621 0.09 Uiso 1 1 calc R
H92B H 0.4742 0.9933 0.3344 0.09 Uiso 1 1 calc R
C93 C 0.3677(3) 0.8817(3) 0.29642(17) 0.0533(9) Uani 1 1 d .
H93A H 0.3202 0.8339 0.3056 0.064 Uiso 1 1 calc R
H93B H 0.4022 0.8543 0.278 0.064 Uiso 1 1 calc R
C95 C 0.2639(3) 0.8625(3) 0.21207(17) 0.0547(10) Uani 1 1 d .
H95A H 0.2145 0.8141 0.2196 0.066 Uiso 1 1 calc R
H95B H 0.2961 0.8351 0.1916 0.066 Uiso 1 1 calc R
C96 C 0.2258(4) 0.9115(3) 0.1808(2) 0.0630(11) Uani 1 1 d .
H96A H 0.2755 0.9619 0.175 0.076 Uiso 1 1 calc R
H96B H 0.1911 0.9363 0.2007 0.076 Uiso 1 1 calc R
C97 C 0.1655(4) 0.8537(3) 0.12861(19) 0.0635(11) Uani 1 1 d .
H97A H 0.143 0.8896 0.1099 0.095 Uiso 1 1 calc R
H97B H 0.115 0.8046 0.1339 0.095 Uiso 1 1 calc R
H97C H 0.1995 0.8297 0.1084 0.095 Uiso 1 1 calc R
Cr1 Cr 0.28714(5) 1.12620(5) 0.33322(2) 0.05568(19) Uani 0.5 1 d P
Ni1 Ni 0.28714(5) 1.12620(5) 0.33322(2) 0.05568(19) Uani 0.5 1 d P
Cr2 Cr 0.13014(6) 0.93087(6) 0.34281(3) 0.0591(2) Uani 1 1 d .
Cr3 Cr 0.11089(6) 0.71851(6) 0.32626(4) 0.0669(2) Uani 1 1 d .
Cr4 Cr 0.19973(4) 0.59951(4) 0.25652(3) 0.04610(16) Uani 1 1 d .
Cr5 Cr 0.36926(5) 0.65030(4) 0.19560(3) 0.04753(17) Uani 1 1 d .
Cr6 Cr 0.52991(4) 0.84117(4) 0.18791(2) 0.04033(15) Uani 1 1 d .
Cr7 Cr 0.54403(5) 1.05144(4) 0.20184(2) 0.04374(16) Uani 1 1 d .
Cr8 Cr 0.46275(4) 1.17756(3) 0.27497(2) 0.04544(15) Uani 0.5 1 d P
Ni8 Ni 0.46275(4) 1.17756(3) 0.27497(2) 0.04544(15) Uani 0.5 1 d P
F1 F 0.21568(18) 0.99361(17) 0.30851(8) 0.0536(6) Uani 1 1 d .
F2 F 0.18101(18) 0.84262(18) 0.33796(9) 0.0556(6) Uani 1 1 d .
F3 F 0.16644(15) 0.69814(15) 0.27045(8) 0.0443(5) Uani 1 1 d .
F4 F 0.31424(14) 0.67774(13) 0.25033(7) 0.0366(4) Uani 1 1 d .
F5 F 0.40841(15) 0.77039(13) 0.18988(7) 0.0402(4) Uani 1 1 d .
F6 F 0.51780(15) 0.94248(13) 0.22552(7) 0.0396(4) Uani 1 1 d .
F7 F 0.44822(16) 1.06212(13) 0.22951(8) 0.0444(5) Uani 1 1 d .
F8 F 0.38456(18) 1.10277(16) 0.31157(9) 0.0542(6) Uani 1 1 d .
F9 F -0.0365(3) 1.2601(2) 0.09901(12) 0.0825(9) Uani 1 1 d .
F10 F -0.0837(3) 1.2794(2) 0.02520(15) 0.0855(10) Uani 1 1 d .
F11 F -0.1602(2) 1.1652(2) 0.05055(16) 0.0843(9) Uani 1 1 d .
F12 F 0.2583(3) 1.2595(5) 0.01650(19) 0.177(3) Uani 1 1 d .
F13 F 0.2083(3) 1.2157(3) -0.06327(14) 0.0907(10) Uani 1 1 d .
F14 F 0.1912(4) 1.3235(3) -0.0226(3) 0.164(3) Uani 1 1 d .
Mn1 Mn 0 1 0 0.03838(18) Uani 1 2 d S
N80 N 0.0915(2) 1.0445(2) 0.07446(12) 0.0459(7) Uani 1 1 d .
N94 N 0.3258(3) 0.9215(2) 0.26129(15) 0.0564(9) Uani 1 1 d .
H94A H 0.3708 0.9662 0.2534 0.068 Uiso 1 1 calc R
H94B H 0.2951 0.9476 0.2792 0.068 Uiso 1 1 calc R
O1 O 0.1832(3) 1.1467(3) 0.35224(13) 0.0691(10) Uani 1 1 d .
O2 O 0.0739(3) 1.0146(3) 0.34395(17) 0.0811(11) Uani 1 1 d .
O3 O 0.3260(3) 1.1095(2) 0.40285(11) 0.0702(10) Uani 1 1 d .
O4 O 0.2096(3) 0.9929(3) 0.41033(12) 0.0674(9) Uani 1 1 d .
O5 O 0.0428(3) 0.8669(3) 0.37892(17) 0.0802(11) Uani 1 1 d .
O6 O 0.0573(4) 0.7409(4) 0.3837(2) 0.122(2) Uani 1 1 d .
O7 O 0.0479(3) 0.8643(3) 0.27479(14) 0.0742(10) Uani 1 1 d .
O8 O 0.0150(2) 0.7227(3) 0.2767(2) 0.0884(13) Uani 1 1 d .
O9 O 0.0374(3) 0.5924(3) 0.3156(3) 0.113(2) Uani 1 1 d .
O10 O 0.0843(3) 0.5170(2) 0.2617(2) 0.0947(15) Uani 1 1 d .
O11 O 0.2051(3) 0.7081(3) 0.37514(14) 0.0865(14) Uani 1 1 d .
O12 O 0.2477(2) 0.6162(3) 0.32973(13) 0.0653(9) Uani 1 1 d .
O13 O 0.2300(3) 0.4975(2) 0.2435(2) 0.0873(14) Uani 1 1 d .
O14 O 0.3308(3) 0.5266(2) 0.19811(18) 0.0825(13) Uani 1 1 d .
O15 O 0.1496(2) 0.5777(3) 0.18340(14) 0.0802(12) Uani 1 1 d .
O16 O 0.2589(3) 0.6198(3) 0.14368(12) 0.0816(12) Uani 1 1 d .
O17 O 0.4215(3) 0.6204(2) 0.13867(17) 0.0889(14) Uani 1 1 d .
O18 O 0.5456(2) 0.73999(19) 0.14941(12) 0.0566(8) Uani 1 1 d .
O19 O 0.4785(2) 0.6777(2) 0.24585(14) 0.0563(7) Uani 1 1 d .
O20 O 0.57546(19) 0.81685(17) 0.25306(10) 0.0443(6) Uani 1 1 d .
O21 O 0.6521(2) 0.91360(19) 0.18604(12) 0.0518(7) Uani 1 1 d .
O22 O 0.6415(2) 1.03868(19) 0.17239(11) 0.0530(7) Uani 1 1 d .
O23 O 0.4828(2) 0.85733(18) 0.12120(10) 0.0527(7) Uani 1 1 d .
O24 O 0.4578(2) 0.98151(19) 0.13521(10) 0.0512(7) Uani 1 1 d .
O25 O 0.5656(2) 1.15630(19) 0.17508(12) 0.0590(8) Uani 1 1 d .
O26 O 0.5381(2) 1.24936(18) 0.23307(13) 0.0529(7) Uani 1 1 d .
O27 O 0.6311(2) 1.11585(17) 0.26714(11) 0.0481(6) Uani 1 1 d .
O28 O 0.5676(2) 1.1753(2) 0.32191(11) 0.0546(7) Uani 1 1 d .
O29 O 0.4764(3) 1.2879(2) 0.32098(16) 0.0733(11) Uani 1 1 d .
O30 O 0.3607(4) 1.2549(3) 0.35832(14) 0.0861(14) Uani 1 1 d .
O31 O 0.3552(2) 1.16453(18) 0.22269(10) 0.0489(6) Uani 1 1 d .
O32 O 0.2386(2) 1.1280(2) 0.26082(10) 0.0587(8) Uani 1 1 d .
O33 O -0.0587(2) 1.08639(18) 0.02453(11) 0.0508(7) Uani 1 1 d .
O34 O 0.0934(2) 1.1021(2) -0.02252(11) 0.0536(7) 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 -0.002 0.002 '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 -0.0031 0.004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0053 0.0125 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.2328 0.7369 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.2237 0.8587 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.1906 1.3024 '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
O1 C1 O2 126.9(4) . .
O1 C1 C2 117.4(5) . .
O2 C1 C2 115.7(6) . .
C4 C2 C5 109.9(7) . .
C4 C2 C1 110.6(5) . .
C5 C2 C1 109.9(6) . .
C4 C2 C3 107.1(7) . .
C5 C2 C3 114.9(8) . .
C1 C2 C3 104.4(5) . .
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 127.2(4) . .
O3 C6 C7 118.3(6) . .
O4 C6 C7 114.6(5) . .
C10 C7 C9 116.4(11) . .
C10 C7 C6 111.9(7) . .
C9 C7 C6 108.0(9) . .
C10 C7 C8 108.3(10) . .
C9 C7 C8 105.4(13) . .
C6 C7 C8 106.3(6) . .
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 125.6(6) . .
O5 C11 C12 120.0(6) . .
O6 C11 C12 114.5(7) . .
C13 C12 C15 104.8(12) . .
C13 C12 C11 112.0(8) . .
C15 C12 C11 108.7(12) . .
C13 C12 C14 112.6(11) . .
C15 C12 C14 111.4(14) . .
C11 C12 C14 107.3(9) . .
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 . .
O7 C16 O8 125.4(5) . .
O7 C16 C17 116.6(6) . .
O8 C16 C17 117.9(6) . .
C20 C17 C19 115.2(14) . .
C20 C17 C16 110.9(8) . .
C19 C17 C16 105.5(7) . .
C20 C17 C18 112.7(15) . .
C19 C17 C18 102.8(7) . .
C16 C17 C18 109.2(8) . .
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 . .
O10 C21 O9 124.0(5) . .
O10 C21 C22 115.7(6) . .
O9 C21 C22 119.8(6) . .
C25 C22 C24 114.7(10) . .
C25 C22 C21 112.3(7) . .
C24 C22 C21 105.3(7) . .
C25 C22 C23 107.7(11) . .
C24 C22 C23 108.3(11) . .
C21 C22 C23 108.3(8) . .
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 124.8(4) . .
O12 C26 C27 116.5(5) . .
O11 C26 C27 118.6(5) . .
C30 C27 C28 110.7(9) . .
C30 C27 C29 114.8(11) . .
C28 C27 C29 105.7(9) . .
C30 C27 C26 111.2(6) . .
C28 C27 C26 109.8(6) . .
C29 C27 C26 104.3(6) . .
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 124.3(4) . .
O14 C31 C32 117.9(4) . .
O13 C31 C32 117.6(4) . .
C35 C32 C34 111.2(5) . .
C35 C32 C31 110.5(4) . .
C34 C32 C31 109.4(4) . .
C35 C32 C33 109.8(6) . .
C34 C32 C33 110.9(7) . .
C31 C32 C33 104.9(4) . .
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 125.3(4) . .
O16 C36 C37 116.7(5) . .
O15 C36 C37 118.0(5) . .
C39 C37 C38 118.1(7) . .
C39 C37 C36 108.0(4) . .
C38 C37 C36 112.2(5) . .
C39 C37 C40 106.2(8) . .
C38 C37 C40 102.5(9) . .
C36 C37 C40 109.3(6) . .
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 . .
O17 C41 O18 125.7(4) . .
O17 C41 C42 117.6(5) . .
O18 C41 C42 116.7(5) . .
C45 C42 C43 124.7(8) . .
C45 C42 C41 112.0(6) . .
C43 C42 C41 108.4(5) . .
C45 C42 C44 105.9(9) . .
C43 C42 C44 96.7(8) . .
C41 C42 C44 106.7(6) . .
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 125.7(4) . .
O20 C46 C47 118.3(4) . .
O19 C46 C47 116.0(4) . .
C48 C47 C50 110.9(5) . .
C48 C47 C46 111.2(4) . .
C50 C47 C46 108.8(5) . .
C48 C47 C49 110.6(5) . .
C50 C47 C49 109.2(5) . .
C46 C47 C49 106.0(4) . .
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 124.9(4) . .
O22 C51 C52 117.9(4) . .
O21 C51 C52 117.2(4) . .
C51 C52 C53 110.5(4) . .
C51 C52 C55 110.5(4) . .
C53 C52 C55 110.5(5) . .
C51 C52 C54 106.3(4) . .
C53 C52 C54 110.6(4) . .
C55 C52 C54 108.3(5) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C52 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 . .
O24 C56 O23 125.2(4) . .
O24 C56 C57 118.7(4) . .
O23 C56 C57 116.1(4) . .
C56 C57 C60 109.8(4) . .
C56 C57 C58 110.6(4) . .
C60 C57 C58 111.1(5) . .
C56 C57 C59 105.7(4) . .
C60 C57 C59 108.8(5) . .
C58 C57 C59 110.7(4) . .
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 125.8(4) . .
O26 C61 C62 118.7(4) . .
O25 C61 C62 115.5(4) . .
C65 C62 C61 110.5(4) . .
C65 C62 C64 111.8(5) . .
C61 C62 C64 110.0(5) . .
C65 C62 C63 109.9(5) . .
C61 C62 C63 104.8(4) . .
C64 C62 C63 109.6(4) . .
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 . .
O28 C66 O27 125.7(4) . .
O28 C66 C67 118.9(4) . .
O27 C66 C67 115.4(4) . .
C69 C67 C70 116.5(6) . .
C69 C67 C66 107.9(4) . .
C70 C67 C66 111.6(4) . .
C69 C67 C68 106.5(5) . .
C70 C67 C68 106.8(5) . .
C66 C67 C68 107.1(4) . .
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 . .
O29 C71 O30 127.3(5) . .
O29 C71 C72 116.6(8) . .
O30 C71 C72 116.1(8) . .
C74 C72 C73 122.3(13) . .
C74 C72 C71 112.7(7) . .
C73 C72 C71 106.2(5) . .
C74 C72 C75 105.6(12) . .
C73 C72 C75 101.8(10) . .
C71 C72 C75 106.9(10) . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C72 C74 H74A 109.5 . .
C72 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C72 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C72 C75 H75A 109.5 . .
C72 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C72 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O32 C76 O31 128.0(4) . .
O32 C76 C77 115.7(4) . .
O31 C76 C77 116.2(3) . .
C82 C77 C78 118.8(3) . .
C82 C77 C76 120.4(4) . .
C78 C77 C76 120.7(3) . .
C77 C78 C79 118.8(4) . .
C77 C78 H78 120.6 . .
C79 C78 H78 120.6 . .
N80 C79 C78 122.2(4) . .
N80 C79 H79 118.9 . .
C78 C79 H79 118.9 . .
N80 C81 C82 123.0(4) . .
N80 C81 H81 118.5 . .
C82 C81 H81 118.5 . .
C81 C82 C77 118.7(4) . .
C81 C82 H82 120.6 . .
C77 C82 H82 120.6 . .
F11 C83 F9 106.5(5) . .
F11 C83 F10 108.2(4) . .
F9 C83 F10 106.7(4) . .
F11 C83 C84 113.1(4) . .
F9 C83 C84 110.2(4) . .
F10 C83 C84 111.7(4) . .
O33 C84 C85 128.4(5) . .
O33 C84 C83 114.2(4) . .
C85 C84 C83 117.3(4) . .
C86 C85 C84 123.8(4) . .
C86 C85 H85 118.1 . .
C84 C85 H85 118.1 . .
O34 C86 C85 129.2(5) . .
O34 C86 C87 112.4(5) . .
C85 C86 C87 118.4(5) . .
F13 C87 F12 107.0(7) . .
F13 C87 F14 106.8(5) . .
F12 C87 F14 106.1(6) . .
F13 C87 C86 113.8(5) . .
F12 C87 C86 109.8(5) . .
F14 C87 C86 112.9(6) . .
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 113.0(5) . .
C93 C92 H92A 109 . .
C91 C92 H92A 109 . .
C93 C92 H92B 109 . .
C91 C92 H92B 109 . .
H92A C92 H92B 107.8 . .
C92 C93 N94 113.3(4) . .
C92 C93 H93A 108.9 . .
N94 C93 H93A 108.9 . .
C92 C93 H93B 108.9 . .
N94 C93 H93B 108.9 . .
H93A C93 H93B 107.7 . .
N94 C95 C96 112.0(4) . .
N94 C95 H95A 109.2 . .
C96 C95 H95A 109.2 . .
N94 C95 H95B 109.2 . .
C96 C95 H95B 109.2 . .
H95A C95 H95B 107.9 . .
C95 C96 C97 113.3(4) . .
C95 C96 H96A 108.9 . .
C97 C96 H96A 108.9 . .
C95 C96 H96B 108.9 . .
C97 C96 H96B 108.9 . .
H96A C96 H96B 107.7 . .
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 . .
F8 Cr1 O30 92.62(17) . .
F8 Cr1 O3 89.88(13) . .
O30 Cr1 O3 89.86(16) . .
F8 Cr1 O1 177.28(14) . .
O30 Cr1 O1 89.23(19) . .
O3 Cr1 O1 92.11(15) . .
F8 Cr1 O32 90.38(11) . .
O30 Cr1 O32 96.75(15) . .
O3 Cr1 O32 173.36(16) . .
O1 Cr1 O32 87.43(13) . .
F8 Cr1 F1 85.76(10) . .
O30 Cr1 F1 177.94(16) . .
O3 Cr1 F1 88.85(13) . .
O1 Cr1 F1 92.42(15) . .
O32 Cr1 F1 84.55(12) . .
F1 Cr2 O4 92.33(14) . .
F1 Cr2 F2 87.66(11) . .
O4 Cr2 F2 89.86(13) . .
F1 Cr2 O2 92.70(16) . .
O4 Cr2 O2 93.51(16) . .
F2 Cr2 O2 176.59(16) . .
F1 Cr2 O5 179.37(17) . .
O4 Cr2 O5 87.04(18) . .
F2 Cr2 O5 92.34(14) . .
O2 Cr2 O5 87.34(18) . .
F1 Cr2 O7 89.07(16) . .
O4 Cr2 O7 178.21(18) . .
F2 Cr2 O7 89.08(13) . .
O2 Cr2 O7 87.54(16) . .
O5 Cr2 O7 91.6(2) . .
F2 Cr3 F3 88.53(10) . .
F2 Cr3 O8 92.50(14) . .
F3 Cr3 O8 88.94(16) . .
F2 Cr3 O6 90.61(19) . .
F3 Cr3 O6 178.7(3) . .
O8 Cr3 O6 92.0(2) . .
F2 Cr3 O9 178.42(16) . .
F3 Cr3 O9 93.03(16) . .
O8 Cr3 O9 87.3(2) . .
O6 Cr3 O9 87.8(2) . .
F2 Cr3 O11 90.15(17) . .
F3 Cr3 O11 90.49(12) . .
O8 Cr3 O11 177.27(19) . .
O6 Cr3 O11 88.6(2) . .
O9 Cr3 O11 90.1(2) . .
F4 Cr4 F3 89.96(9) . .
F4 Cr4 O15 91.55(14) . .
F3 Cr4 O15 89.94(14) . .
F4 Cr4 O13 91.97(13) . .
F3 Cr4 O13 177.95(13) . .
O15 Cr4 O13 90.7(2) . .
F4 Cr4 O10 178.19(14) . .
F3 Cr4 O10 91.77(15) . .
O15 Cr4 O10 88.0(2) . .
O13 Cr4 O10 86.29(17) . .
F4 Cr4 O12 90.12(13) . .
F3 Cr4 O12 91.74(12) . .
O15 Cr4 O12 177.63(19) . .
O13 Cr4 O12 87.58(18) . .
O10 Cr4 O12 90.3(2) . .
F5 Cr5 F4 89.79(9) . .
F5 Cr5 O19 91.59(11) . .
F4 Cr5 O19 90.39(11) . .
F5 Cr5 O14 177.14(13) . .
F4 Cr5 O14 92.98(13) . .
O19 Cr5 O14 89.10(18) . .
F5 Cr5 O17 90.74(13) . .
F4 Cr5 O17 178.28(17) . .
O19 Cr5 O17 91.22(19) . .
O14 Cr5 O17 86.47(15) . .
F5 Cr5 O16 89.42(14) . .
F4 Cr5 O16 90.74(14) . .
O19 Cr5 O16 178.48(17) . .
O14 Cr5 O16 89.8(2) . .
O17 Cr5 O16 87.6(2) . .
F6 Cr6 F5 88.14(9) . .
F6 Cr6 O21 91.32(11) . .
F5 Cr6 O21 179.42(11) . .
F6 Cr6 O18 178.40(13) . .
F5 Cr6 O18 93.45(12) . .
O21 Cr6 O18 87.09(13) . .
F6 Cr6 O23 92.60(10) . .
F5 Cr6 O23 88.24(12) . .
O21 Cr6 O23 91.57(13) . .
O18 Cr6 O23 87.34(13) . .
F6 Cr6 O20 90.82(10) . .
F5 Cr6 O20 90.55(10) . .
O21 Cr6 O20 89.68(12) . .
O18 Cr6 O20 89.28(12) . .
O23 Cr6 O20 176.33(11) . .
F7 Cr7 O25 93.13(13) . .
F7 Cr7 O27 92.76(11) . .
O25 Cr7 O27 94.13(13) . .
F7 Cr7 F6 86.68(9) . .
O25 Cr7 F6 177.10(12) . .
O27 Cr7 F6 88.77(10) . .
F7 Cr7 O22 179.05(12) . .
O25 Cr7 O22 87.18(13) . .
O27 Cr7 O22 88.11(13) . .
F6 Cr7 O22 92.96(10) . .
F7 Cr7 O24 89.10(11) . .
O25 Cr7 O24 87.80(13) . .
O27 Cr7 O24 177.24(12) . .
F6 Cr7 O24 89.30(10) . .
O22 Cr7 O24 90.02(13) . .
F8 Cr8 O29 93.38(15) . .
F8 Cr8 O28 88.65(12) . .
O29 Cr8 O28 90.54(13) . .
F8 Cr8 O26 176.40(11) . .
O29 Cr8 O26 89.27(16) . .
O28 Cr8 O26 93.77(13) . .
F8 Cr8 F7 85.04(10) . .
O29 Cr8 F7 178.18(14) . .
O28 Cr8 F7 88.52(10) . .
O26 Cr8 F7 92.34(11) . .
F8 Cr8 O31 90.15(11) . .
O29 Cr8 O31 96.67(13) . .
O28 Cr8 O31 172.74(11) . .
O26 Cr8 O31 87.12(12) . .
F7 Cr8 O31 84.25(10) . .
Cr2 F1 Cr1 121.83(11) . .
Cr3 F2 Cr2 123.09(15) . .
Cr4 F3 Cr3 122.75(12) . .
Cr4 F4 Cr5 123.07(10) . .
Cr5 F5 Cr6 123.02(11) . .
Cr6 F6 Cr7 122.32(10) . .
Cr7 F7 Cr8 121.03(12) . .
Cr1 F8 Cr8 122.35(11) . .
O34 Mn1 O34 180 2_575 .
O34 Mn1 O33 89.18(12) 2_575 2_575
O34 Mn1 O33 90.82(12) . 2_575
O34 Mn1 O33 90.82(12) 2_575 .
O34 Mn1 O33 89.18(12) . .
O33 Mn1 O33 179.9990(10) 2_575 .
O34 Mn1 N80 92.33(12) 2_575 .
O34 Mn1 N80 87.68(12) . .
O33 Mn1 N80 89.45(12) 2_575 .
O33 Mn1 N80 90.55(12) . .
O34 Mn1 N80 87.67(12) 2_575 2_575
O34 Mn1 N80 92.32(12) . 2_575
O33 Mn1 N80 90.55(12) 2_575 2_575
O33 Mn1 N80 89.45(12) . 2_575
N80 Mn1 N80 179.9990(10) . 2_575
C81 N80 C79 118.4(3) . .
C81 N80 Mn1 121.1(3) . .
C79 N80 Mn1 120.5(3) . .
C93 N94 C95 117.9(3) . .
C93 N94 H94A 107.8 . .
C95 N94 H94A 107.8 . .
C93 N94 H94B 107.8 . .
C95 N94 H94B 107.8 . .
H94A N94 H94B 107.2 . .
C1 O1 Cr1 134.2(3) . .
C1 O2 Cr2 131.8(4) . .
C6 O3 Cr1 130.6(4) . .
C6 O4 Cr2 135.4(3) . .
C11 O5 Cr2 134.7(4) . .
C11 O6 Cr3 129.8(4) . .
C16 O7 Cr2 129.7(4) . .
C16 O8 Cr3 134.9(4) . .
C21 O9 Cr3 135.0(4) . .
C21 O10 Cr4 134.7(4) . .
C26 O11 Cr3 131.5(4) . .
C26 O12 Cr4 136.9(3) . .
C31 O13 Cr4 135.0(3) . .
C31 O14 Cr5 135.9(3) . .
C36 O15 Cr4 136.1(3) . .
C36 O16 Cr5 132.6(3) . .
C41 O17 Cr5 130.9(3) . .
C41 O18 Cr6 133.6(3) . .
C46 O19 Cr5 136.9(2) . .
C46 O20 Cr6 128.3(3) . .
C51 O21 Cr6 128.0(3) . .
C51 O22 Cr7 135.0(3) . .
C56 O23 Cr6 134.8(2) . .
C56 O24 Cr7 128.8(3) . .
C61 O25 Cr7 131.7(3) . .
C61 O26 Cr8 133.8(3) . .
C66 O27 Cr7 134.3(3) . .
C66 O28 Cr8 130.7(3) . .
C71 O29 Cr8 132.9(4) . .
C71 O30 Cr1 133.3(3) . .
C76 O31 Cr8 131.5(2) . .
C76 O32 Cr1 131.5(3) . .
C84 O33 Mn1 124.5(3) . .
C86 O34 Mn1 123.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.219(7) .
C1 O2 1.268(7) .
C1 C2 1.538(6) .
C2 C4 1.469(10) .
C2 C5 1.507(13) .
C2 C3 1.573(10) .
C3 H3A 0.98 .
C3 H3B 0.98 .
C3 H3C 0.98 .
C4 H4A 0.98 .
C4 H4B 0.98 .
C4 H4C 0.98 .
C5 H5A 0.98 .
C5 H5B 0.98 .
C5 H5C 0.98 .
C6 O3 1.244(7) .
C6 O4 1.258(7) .
C6 C7 1.526(7) .
C7 C10 1.462(14) .
C7 C9 1.458(19) .
C7 C8 1.561(15) .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C10 H10A 0.98 .
C10 H10B 0.98 .
C10 H10C 0.98 .
C11 O5 1.221(8) .
C11 O6 1.281(8) .
C11 C12 1.511(10) .
C12 C13 1.482(12) .
C12 C15 1.47(3) .
C12 C14 1.536(18) .
C13 H13A 0.98 .
C13 H13B 0.98 .
C13 H13C 0.98 .
C14 H14A 0.98 .
C14 H14B 0.98 .
C14 H14C 0.98 .
C15 H15A 0.98 .
C15 H15B 0.98 .
C15 H15C 0.98 .
C16 O7 1.241(7) .
C16 O8 1.271(7) .
C16 C17 1.526(9) .
C17 C20 1.441(14) .
C17 C19 1.525(13) .
C17 C18 1.553(16) .
C18 H18A 0.98 .
C18 H18B 0.98 .
C18 H18C 0.98 .
C19 H19A 0.98 .
C19 H19B 0.98 .
C19 H19C 0.98 .
C20 H20A 0.98 .
C20 H20B 0.98 .
C20 H20C 0.98 .
C21 O10 1.218(7) .
C21 O9 1.249(8) .
C21 C22 1.532(9) .
C22 C25 1.466(11) .
C22 C24 1.491(13) .
C22 C23 1.529(19) .
C23 H23A 0.98 .
C23 H23B 0.98 .
C23 H23C 0.98 .
C24 H24A 0.98 .
C24 H24B 0.98 .
C24 H24C 0.98 .
C25 H25A 0.98 .
C25 H25B 0.98 .
C25 H25C 0.98 .
C26 O12 1.224(6) .
C26 O11 1.240(6) .
C26 C27 1.536(7) .
C27 C30 1.446(13) .
C27 C28 1.495(11) .
C27 C29 1.528(13) .
C28 H28A 0.98 .
C28 H28B 0.98 .
C28 H28C 0.98 .
C29 H29A 0.98 .
C29 H29B 0.98 .
C29 H29C 0.98 .
C30 H30A 0.98 .
C30 H30B 0.98 .
C30 H30C 0.98 .
C31 O14 1.228(5) .
C31 O13 1.233(5) .
C31 C32 1.531(5) .
C32 C35 1.507(7) .
C32 C34 1.508(8) .
C32 C33 1.556(8) .
C33 H33A 0.98 .
C33 H33B 0.98 .
C33 H33C 0.98 .
C34 H34A 0.98 .
C34 H34B 0.98 .
C34 H34C 0.98 .
C35 H35A 0.98 .
C35 H35B 0.98 .
C35 H35C 0.98 .
C36 O16 1.231(7) .
C36 O15 1.238(7) .
C36 C37 1.531(6) .
C37 C39 1.440(8) .
C37 C38 1.444(8) .
C37 C40 1.583(14) .
C38 H38A 0.98 .
C38 H38B 0.98 .
C38 H38C 0.98 .
C39 H39A 0.98 .
C39 H39B 0.98 .
C39 H39C 0.98 .
C40 H40A 0.98 .
C40 H40B 0.98 .
C40 H40C 0.98 .
C41 O17 1.229(6) .
C41 O18 1.254(6) .
C41 C42 1.537(6) .
C42 C45 1.440(11) .
C42 C43 1.491(10) .
C42 C44 1.660(14) .
C43 H43A 0.98 .
C43 H43B 0.98 .
C43 H43C 0.98 .
C44 H44A 0.98 .
C44 H44B 0.98 .
C44 H44C 0.98 .
C45 H45A 0.98 .
C45 H45B 0.98 .
C45 H45C 0.98 .
C46 O20 1.257(5) .
C46 O19 1.259(5) .
C46 C47 1.533(6) .
C47 C48 1.499(9) .
C47 C50 1.518(9) .
C47 C49 1.548(7) .
C48 H48A 0.98 .
C48 H48B 0.98 .
C48 H48C 0.98 .
C49 H49A 0.98 .
C49 H49B 0.98 .
C49 H49C 0.98 .
C50 H50A 0.98 .
C50 H50B 0.98 .
C50 H50C 0.98 .
C51 O22 1.255(5) .
C51 O21 1.276(5) .
C51 C52 1.508(6) .
C52 C53 1.516(7) .
C52 C55 1.533(7) .
C52 C54 1.542(7) .
C53 H53A 0.98 .
C53 H53B 0.98 .
C53 H53C 0.98 .
C54 H54A 0.98 .
C54 H54B 0.98 .
C54 H54C 0.98 .
C55 H55A 0.98 .
C55 H55B 0.98 .
C55 H55C 0.98 .
C56 O24 1.255(5) .
C56 O23 1.270(5) .
C56 C57 1.517(5) .
C57 C60 1.517(7) .
C57 C58 1.524(7) .
C57 C59 1.544(7) .
C58 H58A 0.98 .
C58 H58B 0.98 .
C58 H58C 0.98 .
C59 H59A 0.98 .
C59 H59B 0.98 .
C59 H59C 0.98 .
C60 H60A 0.98 .
C60 H60B 0.98 .
C60 H60C 0.98 .
C61 O26 1.242(6) .
C61 O25 1.263(5) .
C61 C62 1.531(6) .
C62 C65 1.502(8) .
C62 C64 1.534(8) .
C62 C63 1.546(8) .
C63 H63A 0.98 .
C63 H63B 0.98 .
C63 H63C 0.98 .
C64 H64A 0.98 .
C64 H64B 0.98 .
C64 H64C 0.98 .
C65 H65A 0.98 .
C65 H65B 0.98 .
C65 H65C 0.98 .
C66 O28 1.250(5) .
C66 O27 1.266(5) .
C66 C67 1.535(6) .
C67 C69 1.480(8) .
C67 C70 1.490(8) .
C67 C68 1.593(8) .
C68 H68A 0.98 .
C68 H68B 0.98 .
C68 H68C 0.98 .
C69 H69A 0.98 .
C69 H69B 0.98 .
C69 H69C 0.98 .
C70 H70A 0.98 .
C70 H70B 0.98 .
C70 H70C 0.98 .
C71 O29 1.232(8) .
C71 O30 1.255(9) .
C71 C72 1.547(7) .
C72 C74 1.345(16) .
C72 C73 1.469(9) .
C72 C75 1.60(2) .
C73 H73A 0.98 .
C73 H73B 0.98 .
C73 H73C 0.98 .
C74 H74A 0.98 .
C74 H74B 0.98 .
C74 H74C 0.98 .
C75 H75A 0.98 .
C75 H75B 0.98 .
C75 H75C 0.98 .
C76 O32 1.251(5) .
C76 O31 1.258(5) .
C76 C77 1.505(5) .
C77 C82 1.386(5) .
C77 C78 1.385(6) .
C78 C79 1.386(6) .
C78 H78 0.95 .
C79 N80 1.345(5) .
C79 H79 0.95 .
C81 N80 1.330(5) .
C81 C82 1.381(5) .
C81 H81 0.95 .
C82 H82 0.95 .
C83 F11 1.316(6) .
C83 F9 1.335(6) .
C83 F10 1.338(5) .
C83 C84 1.529(7) .
C84 O33 1.249(5) .
C84 C85 1.408(7) .
C85 C86 1.385(8) .
C85 H85 0.95 .
C86 O34 1.247(6) .
C86 C87 1.545(7) .
C87 F13 1.276(7) .
C87 F12 1.310(8) .
C87 F14 1.312(8) .
C91 C92 1.491(7) .
C91 H91A 0.98 .
C91 H91B 0.98 .
C91 H91C 0.98 .
C92 C93 1.449(7) .
C92 H92A 0.99 .
C92 H92B 0.99 .
C93 N94 1.474(5) .
C93 H93A 0.99 .
C93 H93B 0.99 .
C95 N94 1.478(6) .
C95 C96 1.494(6) .
C95 H95A 0.99 .
C95 H95B 0.99 .
C96 C97 1.520(7) .
C96 H96A 0.99 .
C96 H96B 0.99 .
C97 H97A 0.98 .
C97 H97B 0.98 .
C97 H97C 0.98 .
Cr1 F8 1.939(3) .
Cr1 O30 1.971(5) .
Cr1 O3 1.989(3) .
Cr1 O1 1.993(4) .
Cr1 O32 2.004(3) .
Cr1 F1 2.019(3) .
Cr2 F1 1.892(3) .
Cr2 O4 1.936(4) .
Cr2 F2 1.944(2) .
Cr2 O2 1.943(3) .
Cr2 O5 1.952(5) .
Cr2 O7 1.973(4) .
Cr3 F2 1.906(3) .
Cr3 F3 1.922(2) .
Cr3 O8 1.944(4) .
Cr3 O6 1.943(4) .
Cr3 O9 1.948(5) .
Cr3 O11 1.963(4) .
Cr4 F4 1.914(2) .
Cr4 F3 1.918(2) .
Cr4 O15 1.935(4) .
Cr4 O13 1.937(3) .
Cr4 O10 1.941(4) .
Cr4 O12 1.944(3) .
Cr5 F5 1.908(2) .
Cr5 F4 1.922(2) .
Cr5 O19 1.938(3) .
Cr5 O14 1.940(3) .
Cr5 O17 1.951(3) .
Cr5 O16 1.963(4) .
Cr6 F6 1.9127(19) .
Cr6 F5 1.934(2) .
Cr6 O21 1.949(3) .
Cr6 O18 1.951(3) .
Cr6 O23 1.951(3) .
Cr6 O20 1.970(3) .
Cr7 F7 1.902(2) .
Cr7 O25 1.938(3) .
Cr7 O27 1.945(3) .
Cr7 F6 1.948(2) .
Cr7 O22 1.964(3) .
Cr7 O24 1.978(3) .
Cr8 F8 1.952(3) .
Cr8 O29 1.954(3) .
Cr8 O28 2.003(3) .
Cr8 O26 2.011(3) .
Cr8 F7 2.011(2) .
Cr8 O31 2.013(3) .
Mn1 O34 2.085(3) 2_575
Mn1 O34 2.086(3) .
Mn1 O33 2.089(3) 2_575
Mn1 O33 2.089(3) .
Mn1 N80 2.149(3) .
Mn1 N80 2.150(3) 2_575
N94 H94A 0.92 .
N94 H94B 0.92 .
