#------------------------------------------------------------------------------
#$Date: 2017-11-24 10:23:40 +0200 (Fri, 24 Nov 2017) $
#$Revision: 203528 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/81/1548192.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_1548192
loop_
_publ_author_name
'Antonio Fernandez'
'Jesus Ferrando-Soria'
'Eufemio Moreno Pineda'
'Floriana Tuna'
'Inigo J. Vitorica-Yrezabal'
'Christiane Knappke'
'Jakub Ujma'
'Christopher A. Muryn'
'Grigore A. Timco'
'Perdita E. Barran'
'Arzhang Ardavan'
'Richard E.P. Winpenny'
_publ_section_title
;
 Making hybrid [n]-rotaxanes as supramolecular arrays of molecular
 electron spin qubits
;
_journal_name_full               'Nature Communications'
_journal_page_first              10240
_journal_paper_doi               10.1038/ncomms10240
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety
'2(C80 H144 Cr7 F8 Ni O32), C62 H51 Cu F12 N4 O4, 2.5(C3 H6 O)'
_chemical_formula_sum            'C229.5 H354 Cr14 Cu F28 N4 Ni2 O70.5'
_chemical_formula_weight         5738.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.9075(3)
_cell_length_b                   29.7016(2)
_cell_length_c                   78.0320(9)
_cell_measurement_reflns_used    67430
_cell_measurement_temperature    100
_cell_measurement_theta_max      62.0060
_cell_measurement_theta_min      2.0050
_cell_volume                     66998.2(11)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
During the unite cell collection no diffraction was observed above 0.9 A,
we therefore collected the data up to this resolution.

#__ type_ start__ end____ width___ exp.time_
  1 omega   50.21  238.71   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   73.8672 -115.7903 377

#__ type_ start__ end____ width___ exp.time_
  2 phi     69.70  333.45   0.5005   15.0000
omega____ theta____ kappa____ phi______ frames
 160.6497   85.0000   73.8672     -     527

#__ type_ start__ end____ width___ exp.time_
  3 phi   -205.79  153.93   0.5003   15.0000
omega____ theta____ kappa____ phi______ frames
 116.4297   83.0000   73.8672     -     719

#__ type_ start__ end____ width___ exp.time_
  4 omega   95.71  238.71   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   73.8672   29.2105 286

#__ type_ start__ end____ width___ exp.time_
  5 phi      7.10  329.80   0.5003   15.0000
omega____ theta____ kappa____ phi______ frames
  60.3697   90.0000   73.8672     -     645

#__ type_ start__ end____ width___ exp.time_
  6 omega   61.15  178.65   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0000   73.8672  169.2091 235

#__ type_ start__ end____ width___ exp.time_
  7 omega   61.92  225.92   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       75.0000   73.8672 -175.7898 328

#__ type_ start__ end____ width___ exp.time_
  8 phi    150.03  270.64   0.5005   10.0000
omega____ theta____ kappa____ phi______ frames
   7.2797    5.0000   73.8672     -     241

#__ type_ start__ end____ width___ exp.time_
  9 omega  -84.57   47.43   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000   73.8672  -70.7903 264

#__ type_ start__ end____ width___ exp.time_
 10 omega  107.66  236.66   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       95.0000   73.8672   84.2094 258

#__ type_ start__ end____ width___ exp.time_
 11 omega   70.86  151.86   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       95.5000   73.8672 -150.7895 162
;
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and π scans'
_diffrn_orient_matrix_UB_11      -0.0296944000
_diffrn_orient_matrix_UB_12      -0.0373290000
_diffrn_orient_matrix_UB_13      0.0081511000
_diffrn_orient_matrix_UB_21      0.0135511000
_diffrn_orient_matrix_UB_22      0.0168908000
_diffrn_orient_matrix_UB_23      0.0179806000
_diffrn_orient_matrix_UB_31      -0.0421449000
_diffrn_orient_matrix_UB_32      0.0317888000
_diffrn_orient_matrix_UB_33      0.0000212000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.2128
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       86
_diffrn_reflns_limit_l_min       -86
_diffrn_reflns_number            545172
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        58.934
_diffrn_reflns_theta_max         58.934
_diffrn_reflns_theta_min         1.869
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_description       block
_exptl_crystal_F_000             23968
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.225
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3339
_refine_ls_number_reflns         48103
_refine_ls_number_restraints     696
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.1164
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1540P)²+526.5532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3052
_refine_ls_wR_factor_ref         0.3377
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                30971
_reflns_number_total             48103
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms10240-s2.cif
_cod_data_source_block           3-Rotaxane
_cod_original_formula_sum        'C229.50 H354 Cr14 Cu F28 N4 Ni2 O70.50'
_cod_database_code               1548192
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 93.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Shared sites
{Ni9, Cr9}
{Cr10, Ni10}
{Ni11, Cr11}
{Cr12, Ni12}
{Ni13, Cr13}
{Cr14, Ni14}
{Ni15, Cr15}
{Cr16, Ni16}
{O2, O3}
{Cr1, Ni1}
{Cr2, Ni2}
{Ni3, Cr3}
{Cr4, Ni4}
{Cr5, Ni5}
{Ni6, Cr6}
{Cr7, Ni7}
{Cr8, Ni8}
2. Others
 Fixed Sof: Cr9(0.875) Cr10(0.875) Cr11(0.875) Cr12(0.875) Cr13(0.875)
 Cr14(0.875) Cr15(0.875) Cr16(0.875) Cr1(0.875) Cr2(0.875) Cr3(0.875)
 Cr4(0.875) Cr5(0.875) Cr6(0.875) Cr7(0.875) Cr8(0.875) O75(0.5) C238(0.5)
 H23D(0.5) H23E(0.5) H23F(0.5) C239(0.5) C240(0.5) H24D(0.5) H24E(0.5)
 H24F(0.5) O76(0.5) C232(0.5) H23G(0.5) H23H(0.5) H23I(0.5) C233(0.5) C234(0.5)
 H23J(0.5) H23K(0.5) H23L(0.5) O72(0.5) C235(0.5) H23M(0.5) H23N(0.5) H23O(0.5)
 C236(0.5) C237(0.5) H23P(0.5) H23Q(0.5) H23R(0.5) O71(0.5) C241(0.5) H24G(0.5)
 H24H(0.5) H24I(0.5) C242(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) O244(0.5)
 C245(0.5) C246(0.5) H24J(0.5) H24K(0.5) H24L(0.5) Ni11(0.125) Ni10(0.125)
 Ni9(0.125) Ni16(0.125) Ni15(0.125) Ni14(0.125) Ni13(0.125) Ni12(0.125)
 Ni1(0.125) Ni2(0.125) Ni3(0.125) Ni4(0.125) Ni5(0.125) Ni7(0.125) Ni8(0.125)
 Ni6(0.125) C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5)
 Fixed Uiso: H3A(0.222) H3B(0.222) H3C(0.222) H4A(0.128) H4B(0.128) H4C(0.128)
 H5A(0.19) H5B(0.19) H5C(0.19) H8A(0.244) H8B(0.244) H8C(0.244) H9A(0.313)
 H9B(0.313) H9C(0.313) H10A(0.125) H10B(0.125) H10C(0.125) H13A(0.185)
 H13B(0.185) H13C(0.185) H14A(0.272) H14B(0.272) H14C(0.272) H15A(0.278)
 H15B(0.278) H15C(0.278) H18A(0.208) H18B(0.208) H18C(0.208) H19A(0.176)
 H19B(0.176) H19C(0.176) H20A(0.118) H20B(0.118) H20C(0.118) H23A(0.147)
 H23B(0.147) H23C(0.147) H24A(0.155) H24B(0.155) H24C(0.155) H25A(0.138)
 H25B(0.138) H25C(0.138) H28A(0.117) H28B(0.117) H28C(0.117) H29A(0.123)
 H29B(0.123) H29C(0.123) H30A(0.1) H30B(0.1) H30C(0.1) H38A(0.151) H38B(0.151)
 H38C(0.151) H39A(0.126) H39B(0.126) H39C(0.126) H40A(0.135) H40B(0.135)
 H40C(0.135) H43A(0.117) H43B(0.117) H43C(0.117) H44A(0.11) H44B(0.11)
 H44C(0.11) H45A(0.112) H45B(0.112) H45C(0.112) H48A(0.163) H48B(0.163)
 H48C(0.163) H49A(0.16) H49B(0.16) H49C(0.16) H50A(0.125) H50B(0.125)
 H50C(0.125) H62A(0.093) H62B(0.093) H62C(0.093) H63A(0.108) H63B(0.108)
 H63C(0.108) H64A(0.079) H64B(0.079) H64C(0.079) H67A(0.127) H67B(0.127)
 H67C(0.127) H68A(0.112) H68B(0.112) H68C(0.112) H69A(0.124) H69B(0.124)
 H69C(0.124) H72A(0.107) H72B(0.107) H72C(0.107) H73A(0.113) H73B(0.113)
 H73C(0.113) H74A(0.095) H74B(0.095) H74C(0.095) H77A(0.227) H77B(0.227)
 H77C(0.227) H78A(0.212) H78B(0.212) H78C(0.212) H79A(0.245) H79B(0.245)
 H79C(0.245) H82A(0.17) H82B(0.17) H82C(0.17) H83A(0.16) H83B(0.16) H83C(0.16)
 H84A(0.168) H84B(0.168) H84C(0.168) H33A(0.145) H33B(0.145) H33C(0.145)
 H34A(0.167) H34B(0.167) H34C(0.167) H35A(0.122) H35B(0.122) H35C(0.122)
 H57A(0.123) H57B(0.123) H57C(0.123) H58A(0.123) H58B(0.123) H58C(0.123)
 H59A(0.149) H59B(0.149) H59C(0.149) H33D(0.142) H33E(0.142) H33F(0.142)
 H34D(0.16) H34E(0.16) H34F(0.16) H35D(0.128) H35E(0.128) H35F(0.128)
 H53A(0.133) H53B(0.133) H53C(0.133) H54A(0.121) H54B(0.121) H54C(0.121)
 H55A(0.132) H55B(0.132) H55C(0.132) H87A(0.202) H87B(0.202) H87C(0.202)
 H88A(0.282) H88B(0.282) H88C(0.282) H89A(0.249) H89B(0.249) H89C(0.249)
 H92A(0.157) H92B(0.157) H92C(0.157) H93A(0.156) H93B(0.156) H93C(0.156)
 H94A(0.177) H94B(0.177) H94C(0.177) H97A(0.217) H97B(0.217) H97C(0.217)
 H98A(0.238) H98B(0.238) H98C(0.238) H99A(0.25) H99B(0.25) H99C(0.25)
 H10D(0.213) H10E(0.213) H10F(0.213) H10G(0.187) H10H(0.187) H10I(0.187)
 H10J(0.232) H10K(0.232) H10L(0.232) H10M(0.165) H10N(0.165) H10O(0.165)
 H10P(0.143) H10Q(0.143) H10R(0.143) H10S(0.175) H10T(0.175) H10U(0.175)
 H11A(0.195) H11B(0.195) H11C(0.195) H11D(0.226) H11E(0.226) H11F(0.226)
 H11G(0.197) H11H(0.197) H11I(0.197) H11J(0.171) H11K(0.171) H11L(0.171)
 H11M(0.214) H11N(0.214) H11O(0.214) H11P(0.191) H11Q(0.191) H11R(0.191)
 H12A(0.304) H12B(0.304) H12C(0.304) H12D(0.191) H12E(0.191) H12F(0.191)
 H12G(0.205) H12H(0.205) H12I(0.205) H12J(0.213) H12K(0.213) H12L(0.213)
 H12M(0.19) H12N(0.19) H12O(0.19) H12P(0.176) H12Q(0.176) H12R(0.176)
 H13D(0.176) H13E(0.176) H13F(0.176) H13G(0.208) H13H(0.208) H13I(0.208)
 H13J(0.301) H13K(0.301) H13L(0.301) H13M(0.203) H13N(0.203) H13O(0.203)
 H13P(0.192) H13Q(0.192) H13R(0.192) H13S(0.141) H13T(0.141) H13U(0.141)
 H14D(0.184) H14E(0.184) H14F(0.184) H14G(0.126) H14H(0.126) H14I(0.126)
 H14J(0.132) H14K(0.132) H14L(0.132) H14M(0.196) H14N(0.196) H14O(0.196)
 H14P(0.173) H14Q(0.173) H14R(0.173) H14S(0.172) H14T(0.172) H14U(0.172)
 H15D(0.302) H15E(0.302) H15F(0.302) H15G(0.29) H15H(0.29) H15I(0.29)
 H15J(0.234) H15K(0.234) H15L(0.234) H15M(0.248) H15N(0.248) H15O(0.248)
 H15P(0.194) H15Q(0.194) H15R(0.194) H15S(0.27) H15T(0.27) H15U(0.27)
 H16A(0.252) H16B(0.252) H16C(0.252) H16D(0.297) H16E(0.297) H16F(0.297)
 H16G(0.288) H16H(0.288) H16I(0.288) H2A(0.154) H2B(0.154) H165(0.093)
 H166(0.094) H168(0.08) H169(0.088) H171(0.158) H172(0.152) H174(0.09)
 H175(0.086) H177(0.098) H178(0.104) H180(0.106) H181(0.111) H18D(0.138)
 H18E(0.138) H18F(0.138) H18G(0.138) H18H(0.142) H18I(0.142) H187(0.102)
 H188(0.118) H189(0.13) H190(0.096) H191(0.103) H192(0.089) H193(0.094)
 H195(0.09) H196(0.085) H198(0.121) H201(0.13) H202(0.127) H21A(0.119)
 H21B(0.119) H21C(0.099) H21D(0.099) H21E(0.108) H21F(0.108) H217(0.112)
 H218(0.129) H219(0.157) H220(0.148) H221(0.138) H224(0.088) H229(0.113)
 H5D(0.15) H5E(0.15) H18J(0.166) H18K(0.166) H204(0.11) H205(0.092) H206(0.073)
 H207(0.066) H4D(0.123) H4E(0.123) H18L(0.109) H18M(0.109) H208(0.084)
 H209(0.09) H211(0.092) H212(0.096) H23D(0.208) H23E(0.208) H23F(0.208)
 H24D(0.207) H24E(0.207) H24F(0.207) H23G(0.217) H23H(0.217) H23I(0.217)
 H23J(0.198) H23K(0.198) H23L(0.198) H23M(0.192) H23N(0.192) H23O(0.192)
 H23P(0.18) H23Q(0.18) H23R(0.18) H24G(0.227) H24H(0.227) H24I(0.227)
 H1AA(0.255) H1AB(0.255) H1AC(0.255) H24J(0.3) H24K(0.3) H24L(0.3) H1BA(0.226)
 H1BB(0.226) H1BC(0.226)
 Fixed X: H3A(0.4178) H3B(0.3863) H3C(0.3657) H4A(0.367) H4B(0.3833)
 H4C(0.3449) H5A(0.4781) H5B(0.4642) H5C(0.4469) H8A(0.354) H8B(0.3822)
 H8C(0.3402) H9A(0.3648) H9B(0.3488) H9C(0.3966) H10A(0.426) H10B(0.461)
 H10C(0.4543) H13A(0.3365) H13B(0.3616) H13C(0.3918) H14A(0.4036) H14B(0.4306)
 H14C(0.4004) H15A(0.2922) H15B(0.3182) H15C(0.3152) H18A(0.2636) H18B(0.2083)
 H18C(0.2373) H19A(0.2336) H19B(0.2045) H19C(0.2597) H20A(0.1983) H20B(0.1964)
 H20C(0.1673) H23A(0.2644) H23B(0.2092) H23C(0.2329) H24A(0.1946) H24B(0.1901)
 H24C(0.1664) H25A(0.2707) H25B(0.2437) H25C(0.2157) H28A(0.2348) H28B(0.2845)
 H28C(0.2419) H29A(0.234) H29B(0.2018) H29C(0.213) H30A(0.2951) H30B(0.315)
 H30C(0.2635) H38A(0.2781) H38B(0.278) H38C(0.3093) H39A(0.2998) H39B(0.3451)
 H39C(0.3004) H40A(0.3784) H40B(0.3481) H40C(0.3928) H43A(0.5799) H43B(0.5701)
 H43C(0.5278) H44A(0.5267) H44B(0.4946) H44C(0.5369) H45A(0.6069) H45B(0.6216)
 H45C(0.6265) H48A(0.3981) H48B(0.4112) H48C(0.3897) H49A(0.4863) H49B(0.4424)
 H49C(0.4352) H50A(0.5201) H50B(0.4903) H50C(0.4762) H62A(0.7133) H62B(0.6645)
 H62C(0.7071) H63A(0.6705) H63B(0.6398) H63C(0.6233) H64A(0.741) H64B(0.7355)
 H64C(0.7105) H67A(0.7339) H67B(0.7423) H67C(0.7846) H68A(0.7348) H68B(0.7861)
 H68C(0.7461) H69A(0.8018) H69B(0.7616) H69C(0.7603) H72A(0.6328) H72B(0.6319)
 H72C(0.6646) H73A(0.5477) H73B(0.5232) H73C(0.5431) H74A(0.5942) H74B(0.5727)
 H74C(0.6276) H77A(0.5524) H77B(0.5203) H77C(0.5228) H78A(0.6397) H78B(0.601)
 H78C(0.6278) H79A(0.6274) H79B(0.6103) H79C(0.5773) H82A(0.5511) H82B(0.5916)
 H82C(0.5994) H83A(0.5994) H83B(0.5537) H83C(0.5999) H84A(0.6674) H84B(0.6671)
 H84C(0.6593) H33A(0.4191) H33B(0.3766) H33C(0.4122) H34A(0.4329) H34B(0.4491)
 H34C(0.3961) H35A(0.4952) H35B(0.5009) H35C(0.5083) H57A(0.7035) H57B(0.7116)
 H57C(0.673) H58A(0.6076) H58B(0.6132) H58C(0.6518) H59A(0.671) H59B(0.7088)
 H59C(0.711) H33D(0.4373) H33E(0.4013) H33F(0.4554) H34D(0.4109) H34E(0.3987)
 H34F(0.3715) H35D(0.4884) H35E(0.5109) H35F(0.4968) H53A(0.6522) H53B(0.6817)
 H53C(0.6955) H54A(0.6394) H54B(0.688) H54C(0.6742) H55A(0.5778) H55B(0.6056)
 H55C(0.5792) H87A(0.1417) H87B(0.165) H87C(0.1136) H88A(0.1393) H88B(0.1893)
 H88C(0.1839) H89A(0.2049) H89B(0.2241) H89C(0.2295) H92A(0.1229) H92B(0.1495)
 H92C(0.0981) H93A(0.1669) H93B(0.125) H93C(0.1764) H94A(0.2057) H94B(0.2173)
 H94C(0.1915) H97A(-0.106) H97B(-0.0704) H97C(-0.0919) H98A(0.0207) H98B(-
 0.0115) H98C(0.01) H99A(-0.0397) H99B(-0.0909) H99C(-0.0719) H10D(-0.0007)
 H10E(-0.0455) H10F(-0.0073) H10G(0.0754) H10H(0.0672) H10I(0.0803) H10J(-
 0.0364) H10K(0.0136) H10L(0.0004) H10M(-0.206) H10N(-0.1632) H10O(-0.2145)
 H10P(-0.254) H10Q(-0.2623) H10R(-0.2729) H10S(-0.1892) H10T(-0.2044) H10U(-
 0.1531) H11A(-0.0685) H11B(-0.1239) H11C(-0.0948) H11D(-0.0248) H11E(-0.0477)
 H11F(-0.05) H11G(-0.136) H11H(-0.1658) H11I(-0.142) H11J(-0.2981) H11K(-
 0.3199) H11L(-0.2801) H11M(-0.2713) H11N(-0.2192) H11O(-0.2333) H11P(-0.2846)
 H11Q(-0.2567) H11R(-0.3067) H12A(-0.2962) H12B(-0.2583) H12C(-0.3082) H12D(-
 0.3149) H12E(-0.3276) H12F(-0.2888) H12G(-0.2227) H12H(-0.2325) H12I(-0.2713)
 H12J(-0.3035) H12K(-0.2895) H12L(-0.2692) H12M(-0.2271) H12N(-0.2636) H12O(-
 0.2789) H12P(-0.1956) H12Q(-0.2474) H12R(-0.213) H13D(-0.0508) H13E(-0.0375)
 H13F(-0.0191) H13G(-0.1096) H13H(-0.0554) H13I(-0.0739) H13J(-0.1556) H13K(-
 0.1223) H13L(-0.1349) H13M(-0.182) H13N(-0.1477) H13O(-0.1893) H13P(-0.1823)
 H13Q(-0.1867) H13R(-0.1451) H13S(-0.1313) H13T(-0.0884) H13U(-0.0912)
 H14D(0.0176) H14E(-0.017) H14F(-0.0127) H14G(-0.0137) H14H(-0.0462) H14I(-
 0.0683) H14J(-0.1223) H14K(-0.0993) H14L(-0.1036) H14M(0.0269) H14N(0.0803)
 H14O(0.0611) H14P(0.04) H14Q(0.0031) H14R(0.0389) H14S(0.1193) H14T(0.1214)
 H14U(0.1406) H15D(0.1629) H15E(0.1285) H15F(0.1701) H15G(0.1258) H15H(0.1626)
 H15I(0.1683) H15J(0.071) H15K(0.111) H15L(0.0694) H15M(0.1264) H15N(0.1073)
 H15O(0.1349) H15P(0.0423) H15Q(0.0155) H15R(0.0654) H15S(0.0479) H15T(0.0048)
 H15U(0.0299) H16A(0.2132) H16B(0.2346) H16C(0.2673) H16D(0.2156) H16E(0.2678)
 H16F(0.2273) H16G(0.2481) H16H(0.2894) H16I(0.2567) H2A(0.0171) H2B(0.0053)
 H165(0.0695) H166(0.0458) H168(0.1782) H169(0.1937) H171(0.0497) H172(0.0302)
 H174(0.1086) H175(0.1366) H177(0.031) H178(-0.0017) H180(0.0242) H181(0.0575)
 H18D(-0.0917) H18E(-0.0679) H18F(-0.0975) H18G(-0.0548) H18H(-0.0395) H18I(-
 0.0089) H187(-0.1241) H188(-0.1608) H189(-0.1399) H190(-0.0802) H191(-0.0427)
 H192(0.18) H193(0.1548) H195(0.0609) H196(0.0905) H198(0.1441) H201(-0.0094)
 H202(0.0178) H21A(-0.0376) H21B(-0.0603) H21C(-0.052) H21D(-0.0067) H21E(-
 0.0844) H21F(-0.0362) H217(-0.0006) H218(-0.0227) H219(-0.1005) H220(-0.1561)
 H221(-0.1333) H224(0.2788) H229(0.104) H5D(-0.0094) H5E(0.0079) H18J(-0.0597)
 H18K(-0.0357) H204(0.0875) H205(0.0619) H206(-0.0641) H207(-0.0351) H4D(-
 0.0675) H4E(-0.0567) H18L(0.0103) H18M(0.0203) H208(0.0714) H209(0.0362) H211(-
 0.0422) H212(-0.0099) H23D(0.2202) H23E(0.1824) H23F(0.2022) H24D(0.2941)
 H24E(0.3084) H24F(0.2729) H23G(0.0828) H23H(0.04) H23I(0.0916) H23J(0.0928)
 H23K(0.1066) H23L(0.054) H23M(0.1227) H23N(0.0734) H23O(0.1102) H23P(0.1085)
 H23Q(0.0879) H23R(0.0539) H24G(0.2037) H24H(0.232) H24I(0.1783) H1AA(0.2606)
 H1AB(0.2137) H1AC(0.2277) H24J(0.3137) H24K(0.3341) H24L(0.3078) H1BA(0.1859)
 H1BB(0.1517) H1BC(0.206)
 Fixed Y: H3A(1.205) H3B(1.235) H3C(1.1901) H4A(1.2066) H4B(1.1572)
 H4C(1.1632) H5A(1.1987) H5B(1.18) H5C(1.2287) H8A(1.1293) H8B(1.1449)
 H8C(1.1101) H9A(1.0472) H9B(1.0323) H9C(1.0142) H10A(1.101) H10B(1.069)
 H10C(1.1203) H13A(0.9374) H13B(0.9604) H13C(0.9394) H14A(1.0536) H14B(1.0071)
 H14C(1.0282) H15A(1.0053) H15B(1.0528) H15C(1.0271) H18A(1.1018) H18B(1.1004)
 H18C(1.0652) H19A(1.0584) H19B(1.0968) H19C(1.1) H20A(1.0003) H20B(1.0025)
 H20C(1.0377) H23A(0.8857) H23B(0.8823) H23C(0.9183) H24A(0.8335) H24B(0.8862)
 H24C(0.8502) H25A(0.8082) H25B(0.7847) H25C(0.8023) H28A(0.9048) H28B(0.9251)
 H28C(0.9315) H29A(0.8185) H29B(0.8406) H29C(0.8678) H30A(0.8045) H30B(0.8439)
 H30C(0.8257) H38A(0.723) H38B(0.6722) H38C(0.7093) H39A(0.6966) H39B(0.6665)
 H39C(0.6454) H40A(0.6607) H40B(0.6237) H40C(0.6447) H43A(0.6815) H43B(0.6294)
 H43C(0.6635) H44A(0.645) H44B(0.6406) H44C(0.6066) H45A(0.6753) H45B(0.6394)
 H45C(0.6921) H48A(0.7817) H48B(0.8229) H48C(0.7778) H49A(0.7069) H49B(0.7098)
 H49C(0.709) H50A(0.7754) H50B(0.8207) H50C(0.778) H62A(0.7506) H62B(0.7434)
 H62C(0.7644) H63A(0.7976) H63B(0.8395) H63C(0.7892) H64A(0.8285) H64B(0.8412)
 H64C(0.8712) H67A(1.0166) H67B(0.9634) H67C(0.9969) H68A(1.0594) H68B(1.0419)
 H68C(1.0337) H69A(0.9586) H69B(0.9242) H69C(0.9485) H72A(1.0546) H72B(1.0392)
 H72C(1.0137) H73A(1.0455) H73B(0.9988) H73C(1.0304) H74A(0.9655) H74B(0.9342)
 H74C(0.9403) H77A(1.0839) H77B(1.05) H77C(1.1019) H78A(1.0315) H78B(1.0079)
 H78C(1.0515) H79A(1.1149) H79B(1.1293) H79C(1.1369) H82A(1.1692) H82B(1.1381)
 H82C(1.1912) H83A(1.1921) H83B(1.1985) H83C(1.2252) H84A(1.1464) H84B(1.1779)
 H84C(1.1248) H33A(0.7796) H33B(0.7847) H33C(0.8254) H34A(0.7081) H34B(0.7071)
 H34C(0.7166) H35A(0.7675) H35B(0.8086) H35C(0.758) H57A(0.8615) H57B(0.8197)
 H57C(0.8565) H58A(0.7648) H58B(0.796) H58C(0.7592) H59A(0.7588) H59B(0.7602)
 H59C(0.796) H33D(0.8185) H33E(0.8341) H33F(0.844) H34D(0.7351) H34E(0.7147)
 H34F(0.7579) H35D(0.7489) H35E(0.7815) H35F(0.7311) H53A(0.7627) H53B(0.7761)
 H53C(0.7959) H54A(0.8877) H54B(0.8747) H54C(0.8549) H55A(0.8387) H55B(0.7996)
 H55C(0.789) H87A(1.2881) H87B(1.3126) H87C(1.2931) H88A(1.2387) H88B(1.2615)
 H88C(1.2082) H89A(1.246) H89B(1.2125) H89C(1.2658) H92A(1.0535) H92B(1.0076)
 H92C(1.0155) H93A(1.0296) H93B(1.0004) H93C(0.9926) H94A(1.0872) H94B(1.0519)
 H94C(1.0981) H97A(1.2651) H97B(1.29) H97C(1.3164) H98A(1.2881) H98B(1.3311)
 H98C(1.3047) H99A(1.2677) H99B(1.2581) H99C(1.3086) H10D(1.0894) H10E(1.121)
 H10F(1.1231) H10G(1.1237) H10H(1.1563) H10I(1.1771) H10J(1.2005) H10K(1.2224)
 H10L(1.2016) H10M(1.2234) H10N(1.217) H10O(1.2218) H10P(1.1118) H10Q(1.1572)
 H10R(1.1559) H10S(1.107) H10T(1.1522) H10U(1.1475) H11A(0.9603) H11B(0.9588)
 H11C(0.9308) H11D(1.0016) H11E(0.9688) H11F(1.0221) H11G(0.9667) H11H(0.9917)
 H11I(1.0202) H11J(1.0931) H11K(1.1421) H11L(1.1349) H11M(1.198) H11N(1.1852)
 H11O(1.1914) H11P(1.0839) H11Q(1.1194) H11R(1.1321) H12A(1.0379) H12B(1.0135)
 H12C(0.9912) H12D(1.0068) H12E(0.9584) H12F(0.9627) H12G(0.9425) H12H(0.9236)
 H12I(0.9193) H12J(0.939) H12K(0.9779) H12L(0.9281) H12M(1.0088) H12N(1.0271)
 H12O(0.9897) H12P(0.928) H12Q(0.9089) H12R(0.8972) H13D(0.8851) H13E(0.8508)
 H13F(0.9016) H13G(0.9018) H13H(0.9119) H13I(0.8612) H13J(0.8771) H13K(0.8354)
 H13L(0.8706) H13M(1.0856) H13N(1.0986) H13O(1.1317) H13P(1.1285) H13Q(1.1756)
 H13R(1.1675) H13S(1.1945) H13T(1.1621) H13U(1.1884) H14D(0.9779) H14E(1.0134)
 H14F(0.9636) H14G(0.9135) H14H(0.8963) H14I(0.9088) H14J(0.9605) H14K(0.9528)
 H14L(1.0026) H14M(1.117) H14N(1.1031) H14O(1.1457) H14P(1.2174) H14Q(1.1844)
 H14R(1.2117) H14S(1.1971) H14T(1.1976) H14U(1.155) H15D(1.0269) H15E(0.9964)
 H15F(0.9735) H15G(0.9893) H15H(1.0215) H15I(0.968) H15J(0.9503) H15K(0.9242)
 H15L(0.9471) H15M(1.2893) H15N(1.3288) H15O(1.2873) H15P(1.3128) H15Q(1.2658)
 H15R(1.2681) H15S(1.2843) H15T(1.274) H15U(1.3219) H16A(1.1439) H16B(1.1008)
 H16C(1.1423) H16D(1.2173) H16E(1.2115) H16F(1.2214) H16G(1.1588) H16H(1.1518)
 H16I(1.1104) H2A(0.584) H2B(0.5385) H165(0.6786) H166(0.7437) H168(0.7923)
 H169(0.7256) H171(0.7906) H172(0.8572) H174(0.9275) H175(0.8612) H177(0.9697)
 H178(1.0362) H180(0.9953) H181(0.9281) H18D(1.1123) H18E(1.1155) H18F(1.1242)
 H18G(1.1125) H18H(1.1674) H18I(1.1659) H187(1.2022) H188(1.2664) H189(1.2937)
 H190(1.2641) H191(1.202) H192(0.6565) H193(0.6503) H195(0.5587) H196(0.5689)
 H198(0.6125) H201(0.5755) H202(0.5815) H21A(0.615) H21B(0.567) H21C(0.531)
 H21D(0.5483) H21E(0.5997) H21F(0.6235) H217(0.5897) H218(0.585) H219(0.5771)
 H220(0.573) H221(0.5749) H224(0.572) H229(0.5966) H5D(1.1122) H5E(1.1045)
 H18J(1.0488) H18K(1.0393) H204(0.5632) H205(0.5589) H206(0.6004) H207(0.6072)
 H4D(1.0544) H4E(1.086) H18L(1.0691) H18M(1.0904) H208(0.6338) H209(0.6293)
 H211(0.5283) H212(0.5289) H23D(0.701) H23E(0.7074) H23F(0.6583) H24D(0.7334)
 H24E(0.7152) H24F(0.7563) H23G(0.3792) H23H(0.3883) H23I(0.39) H23J(0.4274)
 H23K(0.4776) H23L(0.4658) H23M(0.7328) H23N(0.7153) H23O(0.7347) H23P(0.808)
 H23Q(0.8451) H23R(0.8161) H24G(0.8169) H24H(0.7887) H24I(0.7782) H1AA(0.9426)
 H1AB(0.9202) H1AC(0.916) H24J(0.9204) H24K(0.8714) H24L(0.8809) H1BA(0.8904)
 H1BB(0.8904) H1BC(0.8985)
 Fixed Z: H3A(0.7034) H3B(0.691) H3C(0.6994) H4A(0.6618) H4B(0.6561)
 H4C(0.6707) H5A(0.6804) H5B(0.6619) H5C(0.6679) H8A(0.7521) H8B(0.7355)
 H8C(0.7336) H9A(0.7625) H9B(0.7436) H9C(0.7513) H10A(0.7665) H10B(0.7563)
 H10C(0.7505) H13A(0.6335) H13B(0.6175) H13C(0.6327) H14A(0.6385) H14B(0.6357)
 H14C(0.6205) H15A(0.6393) H15B(0.6406) H15C(0.6226) H18A(0.7066) H18B(0.7068)
 H18C(0.718) H19A(0.6665) H19B(0.676) H19C(0.6752) H20A(0.6836) H20B(0.7041)
 H20C(0.6929) H23A(0.6369) H23B(0.6359) H23C(0.6484) H24A(0.677) H24B(0.673)
 H24C(0.6605) H25A(0.6423) H25B(0.6578) H25C(0.6414) H28A(0.7471) H28B(0.7424)
 H28C(0.7295) H29A(0.7145) H29B(0.7289) H29C(0.7117) H30A(0.7354) H30B(0.7473)
 H30C(0.7502) H38A(0.7063) H38B(0.7131) H38C(0.7224) H39A(0.6771) H39B(0.6745)
 H39C(0.6835) H40A(0.7183) H40B(0.7085) H40C(0.6994) H43A(0.6796) H43B(0.6834)
 H43C(0.6806) H44A(0.7263) H44B(0.7097) H44C(0.7125) H45A(0.724) H45B(0.7097)
 H45C(0.7059) H48A(0.7692) H48B(0.7569) H48C(0.7489) H49A(0.7547) H49B(0.7671)
 H49C(0.7468) H50A(0.7686) H50B(0.7698) H50C(0.7811) H62A(0.7545) H62B(0.7452)
 H62C(0.7348) H63A(0.7775) H63B(0.7714) H63C(0.7672) H64A(0.7613) H64B(0.7415)
 H64C(0.7558) H67A(0.7357) H67B(0.7358) H67C(0.7324) H68A(0.7077) H68B(0.704)
 H68C(0.6902) H69A(0.7043) H69B(0.7096) H69C(0.6913) H72A(0.7569) H72B(0.7766)
 H72C(0.7632) H73A(0.754) H73B(0.7588) H73C(0.7736) H74A(0.7845) H74B(0.7698)
 H74C(0.7713) H77A(0.6331) H77B(0.6437) H77C(0.649) H78A(0.6562) H78B(0.6446)
 H78C(0.6377) H79A(0.6662) H79B(0.6475) H79C(0.6637) H82A(0.7375) H82B(0.7449)
 H82C(0.743) H83A(0.6972) H83B(0.7084) H83C(0.7134) H84A(0.711) H84B(0.7276)
 H84C(0.7295) H33A(0.6212) H33B(0.6342) H33C(0.6317) H34A(0.636) H34B(0.6556)
 H34C(0.6509) H35A(0.6302) H35B(0.6432) H35C(0.6498) H57A(0.6759) H57B(0.6633)
 H57C(0.6589) H58A(0.6742) H58B(0.6576) H58C(0.662) H59A(0.6961) H59B(0.6811)
 H59C(0.6964) H33D(0.6245) H33E(0.6389) H33F(0.6413) H34D(0.6263) H34E(0.6448)
 H34F(0.6378) H35D(0.6291) H35E(0.6432) H35F(0.6482) H53A(0.6817) H53B(0.6652)
 H53C(0.6835) H54A(0.6636) H54B(0.672) H54C(0.6537) H55A(0.6617) H55B(0.6521)
 H55C(0.6696) H87A(0.5648) H87B(0.5487) H87C(0.5473) H88A(0.5229) H88B(0.5241)
 H88C(0.5265) H89A(0.5676) H89B(0.5532) H89C(0.5508) H92A(0.5269) H92B(0.5312)
 H92C(0.5382) H93A(0.5753) H93B(0.5678) H93C(0.5608) H94A(0.5591) H94B(0.5442)
 H94C(0.5397) H97A(0.5563) H97B(0.5688) H97C(0.5528) H98A(0.5384) H98B(0.5415)
 H98C(0.5575) H99A(0.5185) H99B(0.5253) H99C(0.5244) H10D(0.4893) H10E(0.4883)
 H10F(0.4735) H10G(0.4951) H10H(0.479) H10I(0.4973) H10J(0.4935) H10K(0.4964)
 H10L(0.4782) H10M(0.5273) H10N(0.5146) H10O(0.5071) H10P(0.5217) H10Q(0.5323)
 H10R(0.5122) H10S(0.5008) H10T(0.4912) H10U(0.4987) H11A(0.5428) H11B(0.5425)
 H11C(0.5287) H11D(0.5214) H11E(0.5076) H11F(0.5049) H11G(0.5057) H11H(0.5201)
 H11I(0.5051) H11J(0.5829) H11K(0.5857) H11L(0.5718) H11M(0.601) H11N(0.606)
 H11O(0.5863) H11P(0.6112) H11Q(0.6227) H11R(0.6153) H12A(0.5462) H12B(0.5344)
 H12C(0.537) H12D(0.5752) H12E(0.5674) H12F(0.582) H12G(0.5442) H12H(0.563)
 H12I(0.5485) H12J(0.6362) H12K(0.623) H12L(0.6207) H12M(0.6599) H12N(0.6461)
 H12O(0.6598) H12P(0.657) H12Q(0.6569) H12R(0.6414) H13D(0.6224) H13E(0.6074)
 H13F(0.6069) H13G(0.5758) H13H(0.5777) H13I(0.5782) H13J(0.5989) H13K(0.603)
 H13L(0.6178) H13M(0.6667) H13N(0.682) H13O(0.677) H13P(0.6398) H13Q(0.6497)
 H13R(0.6365) H13S(0.6725) H13T(0.6765) H13U(0.6586) H14D(0.6867) H14E(0.6953)
 H14F(0.703) H14G(0.6691) H14H(0.6843) H14I(0.6662) H14J(0.681) H14K(0.6995)
 H14L(0.6918) H14M(0.6938) H14N(0.6953) H14O(0.7057) H14P(0.6727) H14Q(0.6814)
 H14R(0.6931) H14S(0.6697) H14T(0.6902) H14U(0.6798) H15D(0.6511) H15E(0.6622)
 H15F(0.6519) H15G(0.6102) H15H(0.6193) H15I(0.6205) H15J(0.6248) H15K(0.635)
 H15L(0.6453) H15M(0.6021) H15N(0.6142) H15O(0.6224) H15P(0.6342) H15Q(0.633)
 H15R(0.6418) H15S(0.5902) H15T(0.6024) H15U(0.6032) H16A(0.6433) H16B(0.6339)
 H16C(0.6389) H16D(0.6299) H16E(0.6234) H16F(0.6099) H16G(0.5943) H16H(0.6077)
 H16I(0.6027) H2A(0.7056) H2B(0.7) H165(0.524) H166(0.539) H168(0.5318)
 H169(0.5184) H171(0.5634) H172(0.5772) H174(0.545) H175(0.5331) H177(0.5458)
 H178(0.557) H180(0.6044) H181(0.5936) H18D(0.5929) H18E(0.612) H18F(0.5992)
 H18G(0.6114) H18H(0.5819) H18I(0.5993) H187(0.5847) H188(0.5954) H189(0.622)
 H190(0.6368) H191(0.6262) H192(0.5483) H193(0.576) H195(0.5586) H196(0.5313)
 H198(0.6006) H201(0.609) H202(0.5813) H21A(0.6917) H21B(0.6881) H21C(0.7191)
 H21D(0.7289) H21E(0.7194) H21F(0.7246) H217(0.7551) H218(0.7831) H219(0.7904)
 H220(0.7688) H221(0.7414) H224(0.4972) H229(0.4626) H5D(0.5815) H5E(0.5992)
 H18J(0.5843) H18K(0.6024) H204(0.6487) H205(0.676) H206(0.6597) H207(0.6327)
 H4D(0.5905) H4E(0.5764) H18L(0.6018) H18M(0.5832) H208(0.6511) H209(0.6786)
 H211(0.663) H212(0.6365) H23D(0.6323) H23E(0.6176) H23F(0.6217) H24D(0.6201)
 H24E(0.6016) H24F(0.6033) H23G(0.5821) H23H(0.5696) H23I(0.5623) H23J(0.5998)
 H23K(0.5943) H23L(0.5988) H23M(0.6207) H23N(0.6141) H23O(0.6007) H23P(0.6353)
 H23Q(0.6226) H23R(0.6344) H24G(0.5669) H24H(0.5809) H24I(0.5777) H1AA(0.5407)
 H1AB(0.534) H1AC(0.5537) H24J(0.5318) H24K(0.5357) H24L(0.518) H1BA(0.5768)
 H1BB(0.593) H1BC(0.5957)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x-1/2, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr9 Cr 0.32769(6) 0.93824(5) 0.68673(2) 0.0489(4) Uani 0.875 1 d . . P . .
Cr10 Cr 0.38458(5) 1.03839(5) 0.69137(2) 0.0523(4) Uani 0.875 1 d . . P . .
Cr11 Cr 0.49455(5) 1.07265(5) 0.70092(2) 0.0453(4) Uani 0.875 1 d . . P . .
Cr12 Cr 0.59688(5) 1.01740(5) 0.70636(2) 0.0426(4) Uani 0.875 1 d . . P . .
Cr13 Cr 0.61891(5) 0.90862(5) 0.71695(2) 0.0415(4) Uani 0.875 1 d . . P . .
Cr14 Cr 0.55787(5) 0.81024(5) 0.71842(2) 0.0397(4) Uani 0.875 1 d . . P . .
Cr15 Cr 0.45690(5) 0.77398(5) 0.70072(2) 0.0415(4) Uani 0.875 1 d . . P . .
Cr16 Cr 0.35867(5) 0.82745(5) 0.68745(2) 0.0442(4) Uani 0.875 1 d . . P . .
F1 F 0.45095(17) 1.03040(16) 0.69117(7) 0.0472(13) Uani 1 1 d . . . . .
F2 F 0.37445(17) 0.97572(16) 0.69708(7) 0.0453(12) Uani 1 1 d . . . . .
F3 F 0.37212(17) 0.89046(16) 0.68402(7) 0.0467(13) Uani 1 1 d . . . . .
F4 F 0.41293(16) 0.82268(14) 0.70159(6) 0.0381(11) Uani 1 1 d . . . . .
F5 F 0.50686(15) 0.81632(16) 0.70203(6) 0.0414(12) Uani 1 1 d . . . . .
F6 F 0.56010(16) 0.87522(15) 0.71933(6) 0.0410(11) Uani 1 1 d . . . . .
F7 F 0.58626(17) 0.95410(16) 0.70361(7) 0.0469(13) Uani 1 1 d . . . . .
F8 F 0.52963(16) 1.02252(15) 0.70914(7) 0.0444(12) Uani 1 1 d . . . . .
O1 O 0.4609(2) 1.1238(2) 0.69222(10) 0.0573(18) Uani 1 1 d . U . . .
O4 O 0.4585(2) 1.0738(2) 0.72226(9) 0.0503(16) Uani 1 1 d . . . . .
O5 O 0.3870(2) 1.0529(3) 0.71540(11) 0.071(2) Uani 1 1 d . . . . .
O6 O 0.3187(2) 1.0496(2) 0.69218(14) 0.086(3) Uani 1 1 d . . . . .
O7 O 0.2814(2) 0.9851(2) 0.68959(11) 0.063(2) Uani 1 1 d . . . . .
O8 O 0.3822(3) 1.0247(3) 0.66702(11) 0.072(2) Uani 1 1 d . . . . .
O9 O 0.3429(3) 0.9600(2) 0.66402(10) 0.072(2) Uani 1 1 d . . . . .
O10 O 0.2799(3) 0.9025(2) 0.67573(12) 0.074(2) Uani 1 1 d . . . . .
O11 O 0.3045(2) 0.8317(2) 0.67256(10) 0.0572(18) Uani 1 1 d . . . . .
O12 O 0.3094(2) 0.9150(2) 0.70943(9) 0.0556(18) Uani 1 1 d . . . . .
O13 O 0.3210(2) 0.8404(2) 0.70765(9) 0.0489(16) Uani 1 1 d . . . . .
O14 O 0.3436(2) 0.7640(2) 0.69101(10) 0.0551(18) Uani 1 1 d . . . . .
O15 O 0.4072(2) 0.7297(2) 0.69997(9) 0.0492(16) Uani 1 1 d . . . . .
O16 O 0.3945(3) 0.8119(2) 0.66694(9) 0.0567(18) Uani 1 1 d . . . . .
O17 O 0.4578(2) 0.7758(2) 0.67580(9) 0.0552(18) Uani 1 1 d . . . . .
O18 O 0.4998(2) 0.7241(2) 0.69920(9) 0.0545(18) Uani 1 1 d . . . . .
O19 O 0.5577(2) 0.7442(2) 0.71685(9) 0.0475(16) Uani 1 1 d . . . . .
O20 O 0.4545(2) 0.7695(2) 0.72562(9) 0.0465(16) Uani 1 1 d . . . . .
O21 O 0.5129(2) 0.80793(19) 0.73743(8) 0.0436(15) Uani 1 1 d . . . . .
O22 O 0.6068(2) 0.8049(2) 0.73540(9) 0.0522(17) Uani 1 1 d . . . . .
O23 O 0.6530(2) 0.8647(2) 0.73047(9) 0.0488(16) Uani 1 1 d . . . . .
O24 O 0.6009(2) 0.8087(2) 0.69921(9) 0.0489(16) Uani 1 1 d . . . . .
O25 O 0.6334(2) 0.8765(2) 0.69540(9) 0.0549(18) Uani 1 1 d . . . . .
O26 O 0.6773(2) 0.9423(2) 0.71495(9) 0.0522(17) Uani 1 1 d . . . . .
O27 O 0.6635(2) 1.0107(2) 0.70380(9) 0.0507(17) Uani 1 1 d . . . . .
O28 O 0.6028(2) 0.93951(19) 0.73867(8) 0.0463(15) Uani 1 1 d . . . . .
O29 O 0.6023(2) 1.01275(19) 0.73116(9) 0.0480(16) Uani 1 1 d . . . . .
O30 O 0.6067(2) 1.0825(2) 0.70922(9) 0.0507(17) Uani 1 1 d . . . . .
O31 O 0.5372(2) 1.1146(2) 0.71158(10) 0.0565(18) Uani 1 1 d . . . . .
O32 O 0.5909(2) 1.0267(2) 0.68153(9) 0.0532(17) Uani 1 1 d . . . . .
O33 O 0.5299(2) 1.0727(2) 0.67957(9) 0.0529(17) Uani 1 1 d . . . . .
C1 C 0.4214(4) 1.1305(3) 0.68586(14) 0.054(2) Uani 1 1 d D U . . .
C2 C 0.4105(5) 1.1770(3) 0.67919(18) 0.077(3) Uani 1 1 d . U . . .
C3 C 0.3935(8) 1.2042(6) 0.6947(2) 0.148(6) Uani 1 1 d . U . . .
H3A H 0.4178 1.2050 0.7034 0.222 Uiso 1 1 calc R . . . .
H3B H 0.3863 1.2350 0.6910 0.222 Uiso 1 1 calc R . . . .
H3C H 0.3657 1.1901 0.6994 0.222 Uiso 1 1 calc R . . . .
C4 C 0.3732(5) 1.1759(4) 0.66580(19) 0.085(4) Uani 1 1 d . U . . .
H4A H 0.3670 1.2066 0.6618 0.128 Uiso 1 1 calc R . . . .
H4B H 0.3833 1.1572 0.6561 0.128 Uiso 1 1 calc R . . . .
H4C H 0.3449 1.1632 0.6707 0.128 Uiso 1 1 calc R . . . .
C5 C 0.4537(6) 1.1979(5) 0.6717(3) 0.126(5) Uani 1 1 d . U . . .
H5A H 0.4781 1.1987 0.6804 0.190 Uiso 1 1 calc R . . . .
H5B H 0.4642 1.1800 0.6619 0.190 Uiso 1 1 calc R . . . .
H5C H 0.4469 1.2287 0.6679 0.190 Uiso 1 1 calc R . . . .
C6 C 0.4161(4) 1.0679(3) 0.72584(14) 0.051(2) Uani 1 1 d . . . . .
C7 C 0.4001(4) 1.0797(4) 0.74344(16) 0.066(3) Uani 1 1 d . . . . .
C8 C 0.3660(6) 1.1197(7) 0.7409(2) 0.163(11) Uani 1 1 d . . . . .
H8A H 0.3540 1.1293 0.7521 0.244 Uiso 1 1 calc R . . . .
H8B H 0.3822 1.1449 0.7355 0.244 Uiso 1 1 calc R . . . .
H8C H 0.3402 1.1101 0.7336 0.244 Uiso 1 1 calc R . . . .
C9 C 0.3754(10) 1.0399(8) 0.7509(3) 0.208(14) Uani 1 1 d . . . . .
H9A H 0.3648 1.0472 0.7625 0.313 Uiso 1 1 calc R . . . .
H9B H 0.3488 1.0323 0.7436 0.313 Uiso 1 1 calc R . . . .
H9C H 0.3966 1.0142 0.7513 0.313 Uiso 1 1 calc R . . . .
C10 C 0.4387(5) 1.0937(5) 0.75520(17) 0.083(4) Uani 1 1 d . . . . .
H10A H 0.4260 1.1010 0.7665 0.125 Uiso 1 1 calc R . . . .
H10B H 0.4610 1.0690 0.7563 0.125 Uiso 1 1 calc R . . . .
H10C H 0.4543 1.1203 0.7505 0.125 Uiso 1 1 calc R . . . .
C11 C 0.3631(4) 0.9944(4) 0.65840(16) 0.064(3) Uani 1 1 d . . . . .
C12 C 0.3625(8) 0.9995(7) 0.63891(19) 0.121(5) Uani 1 1 d . U . . .
C13 C 0.3631(7) 0.9554(7) 0.6299(2) 0.123(5) Uani 1 1 d . U . . .
H13A H 0.3365 0.9374 0.6335 0.185 Uiso 1 1 calc R . . . .
H13B H 0.3616 0.9604 0.6175 0.185 Uiso 1 1 calc R . . . .
H13C H 0.3918 0.9394 0.6327 0.185 Uiso 1 1 calc R . . . .
C14 C 0.4025(10) 1.0241(9) 0.6329(3) 0.181(8) Uani 1 1 d . U . . .
H14A H 0.4036 1.0536 0.6385 0.272 Uiso 1 1 calc R . . . .
H14B H 0.4306 1.0071 0.6357 0.272 Uiso 1 1 calc R . . . .
H14C H 0.4004 1.0282 0.6205 0.272 Uiso 1 1 calc R . . . .
C15 C 0.3182(9) 1.0232(9) 0.6350(2) 0.185(8) Uani 1 1 d . U . . .
H15A H 0.2922 1.0053 0.6393 0.278 Uiso 1 1 calc R . . . .
H15B H 0.3182 1.0528 0.6406 0.278 Uiso 1 1 calc R . . . .
H15C H 0.3152 1.0271 0.6226 0.278 Uiso 1 1 calc R . . . .
C16 C 0.2828(3) 1.0262(4) 0.69186(14) 0.054(3) Uani 1 1 d . . . . .
C17 C 0.2369(4) 1.0523(4) 0.6936(2) 0.085(3) Uani 1 1 d . U . . .
C18 C 0.2365(6) 1.0821(7) 0.7073(3) 0.139(6) Uani 1 1 d . U . . .
H18A H 0.2636 1.1018 0.7066 0.208 Uiso 1 1 calc R . . . .
H18B H 0.2083 1.1004 0.7068 0.208 Uiso 1 1 calc R . . . .
H18C H 0.2373 1.0652 0.7180 0.208 Uiso 1 1 calc R . . . .
C19 C 0.2333(5) 1.0795(6) 0.6761(2) 0.117(5) Uani 1 1 d . U . . .
H19A H 0.2336 1.0584 0.6665 0.176 Uiso 1 1 calc R . . . .
H19B H 0.2045 1.0968 0.6760 0.176 Uiso 1 1 calc R . . . .
H19C H 0.2597 1.1000 0.6752 0.176 Uiso 1 1 calc R . . . .
C20 C 0.1961(4) 1.0204(4) 0.69351(18) 0.079(3) Uani 1 1 d . U . . .
H20A H 0.1983 1.0003 0.6836 0.118 Uiso 1 1 calc R . . . .
H20B H 0.1964 1.0025 0.7041 0.118 Uiso 1 1 calc R . . . .
H20C H 0.1673 1.0377 0.6929 0.118 Uiso 1 1 calc R . . . .
C21 C 0.2774(4) 0.8637(3) 0.66958(15) 0.057(3) Uani 1 1 d . . . . .
C22 C 0.2358(4) 0.8542(3) 0.65756(17) 0.068(3) Uani 1 1 d . . . . .
C23 C 0.2355(5) 0.8880(5) 0.64347(19) 0.098(5) Uani 1 1 d . . . . .
H23A H 0.2644 0.8857 0.6369 0.147 Uiso 1 1 calc R . . . .
H23B H 0.2092 0.8823 0.6359 0.147 Uiso 1 1 calc R . . . .
H23C H 0.2329 0.9183 0.6484 0.147 Uiso 1 1 calc R . . . .
C24 C 0.1932(4) 0.8562(6) 0.6678(2) 0.103(5) Uani 1 1 d . . . . .
H24A H 0.1946 0.8335 0.6770 0.155 Uiso 1 1 calc R . . . .
H24B H 0.1901 0.8862 0.6730 0.155 Uiso 1 1 calc R . . . .
H24C H 0.1664 0.8502 0.6605 0.155 Uiso 1 1 calc R . . . .
C25 C 0.2420(5) 0.8082(4) 0.64896(19) 0.092(4) Uani 1 1 d . . . . .
H25A H 0.2707 0.8082 0.6423 0.138 Uiso 1 1 calc R . . . .
H25B H 0.2437 0.7847 0.6578 0.138 Uiso 1 1 calc R . . . .
H25C H 0.2157 0.8023 0.6414 0.138 Uiso 1 1 calc R . . . .
C26 C 0.3026(3) 0.8751(3) 0.71413(14) 0.050(3) Uani 1 1 d . . . . .
C27 C 0.2690(4) 0.8675(3) 0.72887(15) 0.059(3) Uani 1 1 d . . . . .
C28 C 0.2564(4) 0.9111(4) 0.73775(17) 0.078(4) Uani 1 1 d . . . . .
H28A H 0.2348 0.9048 0.7471 0.117 Uiso 1 1 calc R . . . .
H28B H 0.2845 0.9251 0.7424 0.117 Uiso 1 1 calc R . . . .
H28C H 0.2419 0.9315 0.7295 0.117 Uiso 1 1 calc R . . . .
C29 C 0.2254(4) 0.8467(5) 0.72018(18) 0.082(4) Uani 1 1 d . . . . .
H29A H 0.2340 0.8185 0.7145 0.123 Uiso 1 1 calc R . . . .
H29B H 0.2018 0.8406 0.7289 0.123 Uiso 1 1 calc R . . . .
H29C H 0.2130 0.8678 0.7117 0.123 Uiso 1 1 calc R . . . .
C30 C 0.2873(4) 0.8322(4) 0.74160(15) 0.067(3) Uani 1 1 d . . . . .
H30A H 0.2951 0.8045 0.7354 0.100 Uiso 1 1 calc R . . . .
H30B H 0.3150 0.8439 0.7473 0.100 Uiso 1 1 calc R . . . .
H30C H 0.2635 0.8257 0.7502 0.100 Uiso 1 1 calc R . . . .
C31 C 0.4302(4) 0.7886(4) 0.66419(14) 0.053(3) Uani 1 1 d . . . . .
C32 C 0.4387(4) 0.7741(5) 0.64653(16) 0.092(4) Uani 1 1 d D U . . .
C36 C 0.3651(3) 0.7311(3) 0.69677(12) 0.043(2) Uani 1 1 d . . . . .
C37 C 0.3371(4) 0.6879(3) 0.69942(14) 0.052(3) Uani 1 1 d . . . . .
C38 C 0.2971(5) 0.6991(4) 0.7114(2) 0.101(5) Uani 1 1 d . . . . .
H38A H 0.2781 0.7230 0.7063 0.151 Uiso 1 1 calc R . . . .
H38B H 0.2780 0.6722 0.7131 0.151 Uiso 1 1 calc R . . . .
H38C H 0.3093 0.7093 0.7224 0.151 Uiso 1 1 calc R . . . .
C39 C 0.3190(5) 0.6728(4) 0.68210(17) 0.084(4) Uani 1 1 d . . . . .
H39A H 0.2998 0.6966 0.6771 0.126 Uiso 1 1 calc R . . . .
H39B H 0.3451 0.6665 0.6745 0.126 Uiso 1 1 calc R . . . .
H39C H 0.3004 0.6454 0.6835 0.126 Uiso 1 1 calc R . . . .
C40 C 0.3667(5) 0.6510(3) 0.7071(2) 0.090(5) Uani 1 1 d . . . . .
H40A H 0.3784 0.6607 0.7183 0.135 Uiso 1 1 calc R . . . .
H40B H 0.3481 0.6237 0.7085 0.135 Uiso 1 1 calc R . . . .
H40C H 0.3928 0.6447 0.6994 0.135 Uiso 1 1 calc R . . . .
C41 C 0.5377(3) 0.7171(3) 0.70688(14) 0.048(2) Uani 1 1 d . . . . .
C42 C 0.5582(3) 0.6698(3) 0.70439(15) 0.054(3) Uani 1 1 d . . . . .
C43 C 0.5591(5) 0.6602(4) 0.68533(17) 0.078(4) Uani 1 1 d . . . . .
H43A H 0.5799 0.6815 0.6796 0.117 Uiso 1 1 calc R . . . .
H43B H 0.5701 0.6294 0.6834 0.117 Uiso 1 1 calc R . . . .
H43C H 0.5278 0.6635 0.6806 0.117 Uiso 1 1 calc R . . . .
C44 C 0.5262(5) 0.6376(3) 0.71410(17) 0.073(4) Uani 1 1 d . . . . .
H44A H 0.5267 0.6450 0.7263 0.110 Uiso 1 1 calc R . . . .
H44B H 0.4946 0.6406 0.7097 0.110 Uiso 1 1 calc R . . . .
H44C H 0.5369 0.6066 0.7125 0.110 Uiso 1 1 calc R . . . .
C45 C 0.6078(4) 0.6691(3) 0.71166(19) 0.074(4) Uani 1 1 d . . . . .
H45A H 0.6069 0.6753 0.7240 0.112 Uiso 1 1 calc R . . . .
H45B H 0.6216 0.6394 0.7097 0.112 Uiso 1 1 calc R . . . .
H45C H 0.6265 0.6921 0.7059 0.112 Uiso 1 1 calc R . . . .
C46 C 0.4763(3) 0.7840(3) 0.73817(12) 0.042(2) Uani 1 1 d . . . . .
C47 C 0.4579(4) 0.7711(4) 0.75566(13) 0.059(3) Uani 1 1 d . . . . .
C48 C 0.4101(4) 0.7900(7) 0.7578(2) 0.109(6) Uani 1 1 d . . . . .
H48A H 0.3981 0.7817 0.7692 0.163 Uiso 1 1 calc R . . . .
H48B H 0.4112 0.8229 0.7569 0.163 Uiso 1 1 calc R . . . .
H48C H 0.3897 0.7778 0.7489 0.163 Uiso 1 1 calc R . . . .
C49 C 0.4552(7) 0.7196(4) 0.75611(18) 0.107(6) Uani 1 1 d . . . . .
H49A H 0.4863 0.7069 0.7547 0.160 Uiso 1 1 calc R . . . .
H49B H 0.4424 0.7098 0.7671 0.160 Uiso 1 1 calc R . . . .
H49C H 0.4352 0.7090 0.7468 0.160 Uiso 1 1 calc R . . . .
C50 C 0.4889(5) 0.7878(5) 0.77010(15) 0.083(4) Uani 1 1 d . . . . .
H50A H 0.5201 0.7754 0.7686 0.125 Uiso 1 1 calc R . . . .
H50B H 0.4903 0.8207 0.7698 0.125 Uiso 1 1 calc R . . . .
H50C H 0.4762 0.7780 0.7811 0.125 Uiso 1 1 calc R . . . .
C51 C 0.6261(3) 0.8360(3) 0.69125(12) 0.045(2) Uani 1 1 d D . . . .
C60 C 0.6434(3) 0.8285(3) 0.73801(13) 0.043(2) Uani 1 1 d . . . . .
C61 C 0.6768(3) 0.8105(3) 0.75148(12) 0.043(2) Uani 1 1 d . . . . .
C62 C 0.6918(4) 0.7629(3) 0.74600(15) 0.062(3) Uani 1 1 d . . . . .
H62A H 0.7133 0.7506 0.7545 0.093 Uiso 1 1 calc R . . . .
H62B H 0.6645 0.7434 0.7452 0.093 Uiso 1 1 calc R . . . .
H62C H 0.7071 0.7644 0.7348 0.093 Uiso 1 1 calc R . . . .
C63 C 0.6502(5) 0.8090(4) 0.76839(15) 0.072(3) Uani 1 1 d . . . . .
H63A H 0.6705 0.7976 0.7775 0.108 Uiso 1 1 calc R . . . .
H63B H 0.6398 0.8395 0.7714 0.108 Uiso 1 1 calc R . . . .
H63C H 0.6233 0.7892 0.7672 0.108 Uiso 1 1 calc R . . . .
C64 C 0.7198(3) 0.8405(3) 0.75263(14) 0.053(3) Uani 1 1 d . . . . .
H64A H 0.7410 0.8285 0.7613 0.079 Uiso 1 1 calc R . . . .
H64B H 0.7355 0.8412 0.7415 0.079 Uiso 1 1 calc R . . . .
H64C H 0.7105 0.8712 0.7558 0.079 Uiso 1 1 calc R . . . .
C65 C 0.6893(3) 0.9806(3) 0.70967(12) 0.042(2) Uani 1 1 d . . . . .
C66 C 0.7413(3) 0.9902(3) 0.71100(14) 0.048(2) Uani 1 1 d . . . . .
C67 C 0.7515(4) 0.9919(5) 0.73052(17) 0.085(4) Uani 1 1 d . . . . .
H67A H 0.7339 1.0166 0.7357 0.127 Uiso 1 1 calc R . . . .
H67B H 0.7423 0.9634 0.7358 0.127 Uiso 1 1 calc R . . . .
H67C H 0.7846 0.9969 0.7324 0.127 Uiso 1 1 calc R . . . .
C68 C 0.7532(4) 1.0354(4) 0.70243(18) 0.075(4) Uani 1 1 d . . . . .
H68A H 0.7348 1.0594 0.7077 0.112 Uiso 1 1 calc R . . . .
H68B H 0.7861 1.0419 0.7040 0.112 Uiso 1 1 calc R . . . .
H68C H 0.7461 1.0337 0.6902 0.112 Uiso 1 1 calc R . . . .
C69 C 0.7686(4) 0.9520(4) 0.7034(2) 0.082(4) Uani 1 1 d . . . . .
H69A H 0.8018 0.9586 0.7043 0.124 Uiso 1 1 calc R . . . .
H69B H 0.7616 0.9242 0.7096 0.124 Uiso 1 1 calc R . . . .
H69C H 0.7603 0.9485 0.6913 0.124 Uiso 1 1 calc R . . . .
C70 C 0.6005(3) 0.9802(3) 0.74222(12) 0.042(2) Uani 1 1 d . . . . .
C71 C 0.5952(4) 0.9955(3) 0.76069(13) 0.051(2) Uani 1 1 d . . . . .
C72 C 0.6347(5) 1.0288(4) 0.76472(15) 0.071(3) Uani 1 1 d . . . . .
H72A H 0.6328 1.0546 0.7569 0.107 Uiso 1 1 calc R . . . .
H72B H 0.6319 1.0392 0.7766 0.107 Uiso 1 1 calc R . . . .
H72C H 0.6646 1.0137 0.7632 0.107 Uiso 1 1 calc R . . . .
C73 C 0.5480(4) 1.0198(4) 0.76188(17) 0.076(4) Uani 1 1 d . . . . .
H73A H 0.5477 1.0455 0.7540 0.113 Uiso 1 1 calc R . . . .
H73B H 0.5232 0.9988 0.7588 0.113 Uiso 1 1 calc R . . . .
H73C H 0.5431 1.0304 0.7736 0.113 Uiso 1 1 calc R . . . .
C74 C 0.5977(4) 0.9553(3) 0.77263(14) 0.063(3) Uani 1 1 d . . . . .
H74A H 0.5942 0.9655 0.7845 0.095 Uiso 1 1 calc R . . . .
H74B H 0.5727 0.9342 0.7698 0.095 Uiso 1 1 calc R . . . .
H74C H 0.6276 0.9403 0.7713 0.095 Uiso 1 1 calc R . . . .
C75 C 0.5655(4) 1.0548(3) 0.67336(13) 0.049(2) Uani 1 1 d . . . . .
C76 C 0.5783(6) 1.0667(6) 0.6558(2) 0.110(5) Uani 1 1 d . U . . .
C77 C 0.5405(7) 1.0764(8) 0.6445(2) 0.151(7) Uani 1 1 d . U . . .
H77A H 0.5524 1.0839 0.6331 0.227 Uiso 1 1 calc R . . . .
H77B H 0.5203 1.0500 0.6437 0.227 Uiso 1 1 calc R . . . .
H77C H 0.5228 1.1019 0.6490 0.227 Uiso 1 1 calc R . . . .
C78 C 0.6149(7) 1.0367(7) 0.6479(2) 0.141(7) Uani 1 1 d . U . . .
H78A H 0.6397 1.0315 0.6562 0.212 Uiso 1 1 calc R . . . .
H78B H 0.6010 1.0079 0.6446 0.212 Uiso 1 1 calc R . . . .
H78C H 0.6278 1.0515 0.6377 0.212 Uiso 1 1 calc R . . . .
C79 C 0.6006(9) 1.1170(8) 0.6586(3) 0.163(7) Uani 1 1 d . U . . .
H79A H 0.6274 1.1149 0.6662 0.245 Uiso 1 1 calc R . . . .
H79B H 0.6103 1.1293 0.6475 0.245 Uiso 1 1 calc R . . . .
H79C H 0.5773 1.1369 0.6637 0.245 Uiso 1 1 calc R . . . .
C80 C 0.5802(4) 1.1143(3) 0.71297(14) 0.053(3) Uani 1 1 d . . . . .
C81 C 0.6024(4) 1.1578(3) 0.72034(17) 0.065(3) Uani 1 1 d . U . . .
C82 C 0.5846(6) 1.1646(5) 0.7379(2) 0.114(5) Uani 1 1 d . U . . .
H82A H 0.5511 1.1692 0.7375 0.170 Uiso 1 1 calc R . . . .
H82B H 0.5916 1.1381 0.7449 0.170 Uiso 1 1 calc R . . . .
H82C H 0.5994 1.1912 0.7430 0.170 Uiso 1 1 calc R . . . .
C83 C 0.5875(6) 1.1969(4) 0.7088(2) 0.107(5) Uani 1 1 d . U . . .
H83A H 0.5994 1.1921 0.6972 0.160 Uiso 1 1 calc R . . . .
H83B H 0.5537 1.1985 0.7084 0.160 Uiso 1 1 calc R . . . .
H83C H 0.5999 1.2252 0.7134 0.160 Uiso 1 1 calc R . . . .
C84 C 0.6535(5) 1.1511(5) 0.7223(2) 0.112(5) Uani 1 1 d . U . . .
H84A H 0.6674 1.1464 0.7110 0.168 Uiso 1 1 calc R . . . .
H84B H 0.6671 1.1779 0.7276 0.168 Uiso 1 1 calc R . . . .
H84C H 0.6593 1.1248 0.7295 0.168 Uiso 1 1 calc R . . . .
O2 O 0.3935(6) 1.0996(6) 0.6816(4) 0.052(4) Uani 0.56(3) 1 d D U P A 1
C33 C 0.4090(7) 0.7926(8) 0.6321(2) 0.097(7) Uani 0.64(2) 1 d D U P B 1
H33A H 0.4191 0.7796 0.6212 0.145 Uiso 0.64(2) 1 calc R . P B 1
H33B H 0.3766 0.7847 0.6342 0.145 Uiso 0.64(2) 1 calc R . P B 1
H33C H 0.4122 0.8254 0.6317 0.145 Uiso 0.64(2) 1 calc R . P B 1
C34 C 0.4282(8) 0.7214(7) 0.6473(3) 0.111(7) Uani 0.64(2) 1 d D U P B 1
H34A H 0.4329 0.7081 0.6360 0.167 Uiso 0.64(2) 1 calc R . P B 1
H34B H 0.4491 0.7071 0.6556 0.167 Uiso 0.64(2) 1 calc R . P B 1
H34C H 0.3961 0.7166 0.6509 0.167 Uiso 0.64(2) 1 calc R . P B 1
C35 C 0.4905(6) 0.7773(8) 0.6420(4) 0.081(6) Uani 0.64(2) 1 d D U P B 1
H35A H 0.4952 0.7675 0.6302 0.122 Uiso 0.64(2) 1 calc R . P B 1
H35B H 0.5009 0.8086 0.6432 0.122 Uiso 0.64(2) 1 calc R . P B 1
H35C H 0.5083 0.7580 0.6498 0.122 Uiso 0.64(2) 1 calc R . P B 1
C56 C 0.6553(9) 0.8149(11) 0.6773(3) 0.082(5) Uani 0.582(18) 1 d D U P C 1
C57 C 0.6884(7) 0.8400(7) 0.6681(3) 0.082(6) Uani 0.582(18) 1 d D U P C 1
H57A H 0.7035 0.8615 0.6759 0.123 Uiso 0.582(18) 1 calc R . P C 1
H57B H 0.7116 0.8197 0.6633 0.123 Uiso 0.582(18) 1 calc R . P C 1
H57C H 0.6730 0.8565 0.6589 0.123 Uiso 0.582(18) 1 calc R . P C 1
C58 C 0.6298(7) 0.7807(7) 0.6669(3) 0.082(7) Uani 0.582(18) 1 d D U P C 1
H58A H 0.6076 0.7648 0.6742 0.123 Uiso 0.582(18) 1 calc R . P C 1
H58B H 0.6132 0.7960 0.6576 0.123 Uiso 0.582(18) 1 calc R . P C 1
H58C H 0.6518 0.7592 0.6620 0.123 Uiso 0.582(18) 1 calc R . P C 1
C59 C 0.6903(8) 0.7785(8) 0.6890(3) 0.100(7) Uani 0.582(18) 1 d D U P C 1
H59A H 0.6710 0.7588 0.6961 0.149 Uiso 0.582(18) 1 calc R . P C 1
H59B H 0.7088 0.7602 0.6811 0.149 Uiso 0.582(18) 1 calc R . P C 1
H59C H 0.7110 0.7960 0.6964 0.149 Uiso 0.582(18) 1 calc R . P C 1
O3 O 0.3883(7) 1.1030(8) 0.6894(4) 0.052(4) Uani 0.44(3) 1 d D U P A 2
C33A C 0.4326(13) 0.8225(12) 0.6368(4) 0.095(9) Uani 0.36(2) 1 d D U P B 2
H33D H 0.4373 0.8185 0.6245 0.142 Uiso 0.36(2) 1 calc R . P B 2
H33E H 0.4013 0.8341 0.6389 0.142 Uiso 0.36(2) 1 calc R . P B 2
H33F H 0.4554 0.8440 0.6413 0.142 Uiso 0.36(2) 1 calc R . P B 2
C34A C 0.4014(12) 0.7425(13) 0.6381(5) 0.107(11) Uani 0.36(2) 1 d D U P B 2
H34D H 0.4109 0.7351 0.6263 0.160 Uiso 0.36(2) 1 calc R . P B 2
H34E H 0.3987 0.7147 0.6448 0.160 Uiso 0.36(2) 1 calc R . P B 2
H34F H 0.3715 0.7579 0.6378 0.160 Uiso 0.36(2) 1 calc R . P B 2
C35A C 0.4884(11) 0.7573(12) 0.6413(7) 0.085(10) Uani 0.36(2) 1 d D U P B 2
H35D H 0.4884 0.7489 0.6291 0.128 Uiso 0.36(2) 1 calc R . P B 2
H35E H 0.5109 0.7815 0.6432 0.128 Uiso 0.36(2) 1 calc R . P B 2
H35F H 0.4968 0.7311 0.6482 0.128 Uiso 0.36(2) 1 calc R . P B 2
C52 C 0.6404(14) 0.8240(16) 0.6734(3) 0.082(5) Uani 0.418(18) 1 d D U P C 2
C53 C 0.6697(10) 0.7869(10) 0.6762(4) 0.089(8) Uani 0.418(18) 1 d D U P C 2
H53A H 0.6522 0.7627 0.6817 0.133 Uiso 0.418(18) 1 calc R . P C 2
H53B H 0.6817 0.7761 0.6652 0.133 Uiso 0.418(18) 1 calc R . P C 2
H53C H 0.6955 0.7959 0.6835 0.133 Uiso 0.418(18) 1 calc R . P C 2
C54 C 0.6624(10) 0.8637(9) 0.6649(4) 0.081(8) Uani 0.418(18) 1 d D U P C 2
H54A H 0.6394 0.8877 0.6636 0.121 Uiso 0.418(18) 1 calc R . P C 2
H54B H 0.6880 0.8747 0.6720 0.121 Uiso 0.418(18) 1 calc R . P C 2
H54C H 0.6742 0.8549 0.6537 0.121 Uiso 0.418(18) 1 calc R . P C 2
C55 C 0.5968(9) 0.8118(11) 0.6633(4) 0.088(8) Uani 0.418(18) 1 d D U P C 2
H55A H 0.5778 0.8387 0.6617 0.132 Uiso 0.418(18) 1 calc R . P C 2
H55B H 0.6056 0.7996 0.6521 0.132 Uiso 0.418(18) 1 calc R . P C 2
H55C H 0.5792 0.7890 0.6696 0.132 Uiso 0.418(18) 1 calc R . P C 2
Cr1 Cr -0.16712(6) 1.01808(6) 0.59661(2) 0.0569(5) Uani 0.875 1 d . . P . .
Cr2 Cr -0.15863(6) 1.08397(6) 0.56135(2) 0.0546(4) Uani 0.875 1 d . . P . .
Cr3 Cr -0.06895(6) 1.13442(7) 0.54077(2) 0.0634(5) Uani 0.875 1 d . . P . .
Cr4 Cr 0.04461(6) 1.15605(6) 0.54918(2) 0.0582(5) Uani 0.875 1 d . . P . .
Cr5 Cr 0.10840(6) 1.15695(7) 0.58576(2) 0.0626(5) Uani 0.875 1 d . . P . .
Cr6 Cr 0.08094(6) 1.13038(6) 0.62680(2) 0.0540(4) Uani 0.875 1 d . . P . .
Cr7 Cr -0.00651(6) 1.07172(5) 0.64604(2) 0.0500(4) Uani 0.875 1 d . . P . .
Cr8 Cr -0.10144(6) 1.01362(5) 0.63265(2) 0.0522(4) Uani 0.875 1 d . . P . .
F9 F 0.05028(19) 1.16155(17) 0.57359(7) 0.0552(14) Uani 1 1 d . . . . .
F10 F -0.01114(19) 1.12162(19) 0.55272(7) 0.0554(14) Uani 1 1 d . . . . .
F11 F -0.10181(19) 1.11944(19) 0.56154(7) 0.0549(14) Uani 1 1 d . . . . .
F12 F -0.13156(19) 1.04575(19) 0.57888(7) 0.0562(14) Uani 1 1 d . . . . .
F13 F -0.12498(17) 1.04444(16) 0.61304(7) 0.0471(12) Uani 1 1 d . . . . .
F14 F -0.04183(18) 1.04029(16) 0.62849(7) 0.0526(14) Uani 1 1 d . . . . .
F15 F 0.01608(17) 1.11184(16) 0.62867(7) 0.0471(12) Uani 1 1 d . . . . .
F16 F 0.0778(2) 1.11933(19) 0.60226(7) 0.0590(15) Uani 1 1 d . . . . .
O34 O 0.1389(3) 1.1958(4) 0.56926(11) 0.092(3) Uani 1 1 d . . . . .
O35 O 0.0998(3) 1.1926(3) 0.54535(10) 0.073(2) Uani 1 1 d . . . . .
O36 O 0.1252(3) 1.1040(3) 0.57244(11) 0.083(3) Uani 1 1 d . . . . .
O37 O 0.0820(3) 1.1011(3) 0.54946(10) 0.0624(19) Uani 1 1 d . . . . .
O38 O 0.0392(3) 1.1493(3) 0.52446(10) 0.077(2) Uani 1 1 d . . . . .
O39 O -0.0369(3) 1.1489(3) 0.51934(10) 0.083(3) Uani 1 1 d . . . . .
O40 O 0.0102(3) 1.2114(3) 0.54830(11) 0.079(2) Uani 1 1 d . . . . .
O41 O -0.0662(3) 1.1978(3) 0.54825(11) 0.075(2) Uani 1 1 d . . . . .
O42 O -0.1266(3) 1.1465(3) 0.52854(11) 0.087(3) Uani 1 1 d . . . . .
O43 O -0.1864(3) 1.1223(3) 0.54409(10) 0.075(2) Uani 1 1 d . . . . .
O44 O -0.0696(3) 1.0709(3) 0.53322(10) 0.082(3) Uani 1 1 d . . . . .
O45 O -0.1351(3) 1.0437(3) 0.54381(10) 0.074(2) Uani 1 1 d . . . . .
O46 O -0.2154(3) 1.0474(3) 0.56073(9) 0.068(2) Uani 1 1 d . . . . .
O47 O -0.2081(3) 0.9915(3) 0.57976(12) 0.083(3) Uani 1 1 d . . . . .
O48 O -0.1872(3) 1.1217(2) 0.57923(10) 0.0637(19) Uani 1 1 d . . . . .
O49 O -0.2081(2) 1.0699(3) 0.59853(9) 0.067(2) Uani 1 1 d . . . . .
O50 O -0.2045(3) 0.9899(3) 0.61423(11) 0.073(2) Uani 1 1 d . . . . .
O51 O -0.1609(3) 0.9869(2) 0.63767(10) 0.0618(19) Uani 1 1 d . . . . .
O52 O -0.1292(3) 0.9639(3) 0.59546(11) 0.073(2) Uani 1 1 d . . . . .
O53 O -0.0843(3) 0.9612(2) 0.61856(12) 0.066(2) Uani 1 1 d . . . . .
O54 O -0.0771(3) 0.9815(2) 0.65226(11) 0.070(2) Uani 1 1 d . . . . .
O55 O -0.0276(3) 1.0312(3) 0.66409(10) 0.068(2) Uani 1 1 d . . . . .
O56 O -0.1199(2) 1.0640(2) 0.64700(9) 0.0555(17) Uani 1 1 d . . . . .
O57 O -0.0595(2) 1.1119(2) 0.65008(9) 0.0511(16) Uani 1 1 d . . . . .
O58 O 0.0262(3) 1.1048(2) 0.66374(9) 0.0612(19) Uani 1 1 d . . . . .
O59 O 0.0834(3) 1.1430(3) 0.65132(10) 0.075(2) Uani 1 1 d . . . . .
O60 O 0.0446(3) 1.0300(2) 0.64228(12) 0.075(2) Uani 1 1 d . . . . .
O61 O 0.1019(3) 1.0686(3) 0.62991(12) 0.082(3) Uani 1 1 d . . . . .
O62 O 0.1464(3) 1.1489(3) 0.62548(10) 0.083(3) Uani 1 1 d . . . . .
O63 O 0.1669(3) 1.1513(4) 0.59800(12) 0.092(3) Uani 1 1 d . . . . .
O64 O 0.0616(3) 1.1932(2) 0.62333(9) 0.064(2) Uani 1 1 d . . . . .
O65 O 0.0940(3) 1.2116(3) 0.59843(10) 0.070(2) Uani 1 1 d . . . . .
C85 C 0.1317(5) 1.2072(4) 0.55470(18) 0.070(3) Uani 1 1 d . . . . .
C86 C 0.1634(6) 1.2435(6) 0.5462(2) 0.111(5) Uani 1 1 d . U . . .
C87 C 0.1442(7) 1.2883(6) 0.5523(2) 0.135(6) Uani 1 1 d . U . . .
H87A H 0.1417 1.2881 0.5648 0.202 Uiso 1 1 calc R . . . .
H87B H 0.1650 1.3126 0.5487 0.202 Uiso 1 1 calc R . . . .
H87C H 0.1136 1.2931 0.5473 0.202 Uiso 1 1 calc R . . . .
C88 C 0.1694(9) 1.2375(8) 0.5286(3) 0.188(8) Uani 1 1 d . U . . .
H88A H 0.1393 1.2387 0.5229 0.282 Uiso 1 1 calc R . . . .
H88B H 0.1893 1.2615 0.5241 0.282 Uiso 1 1 calc R . . . .
H88C H 0.1839 1.2082 0.5265 0.282 Uiso 1 1 calc R . . . .
C89 C 0.2095(7) 1.2418(8) 0.5552(3) 0.166(7) Uani 1 1 d . U . . .
H89A H 0.2049 1.2460 0.5676 0.249 Uiso 1 1 calc R . . . .
H89B H 0.2241 1.2125 0.5532 0.249 Uiso 1 1 calc R . . . .
H89C H 0.2295 1.2658 0.5508 0.249 Uiso 1 1 calc R . . . .
C90 C 0.1145(4) 1.0886(4) 0.55840(17) 0.059(3) Uani 1 1 d . . . . .
C91 C 0.1464(5) 1.0505(4) 0.55121(17) 0.073(4) Uani 1 1 d . . . . .
C92 C 0.1277(6) 1.0301(5) 0.53560(19) 0.104(5) Uani 1 1 d . . . . .
H92A H 0.1229 1.0535 0.5269 0.157 Uiso 1 1 calc R . . . .
H92B H 0.1495 1.0076 0.5312 0.157 Uiso 1 1 calc R . . . .
H92C H 0.0981 1.0155 0.5382 0.157 Uiso 1 1 calc R . . . .
C93 C 0.1544(5) 1.0151(5) 0.5650(2) 0.104(5) Uani 1 1 d . . . . .
H93A H 0.1669 1.0296 0.5753 0.156 Uiso 1 1 calc R . . . .
H93B H 0.1250 1.0004 0.5678 0.156 Uiso 1 1 calc R . . . .
H93C H 0.1764 0.9926 0.5608 0.156 Uiso 1 1 calc R . . . .
C94 C 0.1948(5) 1.0742(6) 0.5483(2) 0.118(6) Uani 1 1 d . . . . .
H94A H 0.2057 1.0872 0.5591 0.177 Uiso 1 1 calc R . . . .
H94B H 0.2173 1.0519 0.5442 0.177 Uiso 1 1 calc R . . . .
H94C H 0.1915 1.0981 0.5397 0.177 Uiso 1 1 calc R . . . .
C95 C -0.0314(6) 1.2244(4) 0.5488(2) 0.092(5) Uani 1 1 d . . . . .
C96 C -0.0433(7) 1.2724(6) 0.5465(3) 0.125(3) Uani 1 1 d . U . . .
C97 C -0.0808(7) 1.2871(5) 0.5569(3) 0.145(6) Uani 1 1 d . U . . .
H97A H -0.1060 1.2651 0.5563 0.217 Uiso 1 1 calc R . . . .
H97B H -0.0704 1.2900 0.5688 0.217 Uiso 1 1 calc R . . . .
H97C H -0.0919 1.3164 0.5528 0.217 Uiso 1 1 calc R . . . .
C98 C -0.0027(8) 1.3015(6) 0.5459(3) 0.159(7) Uani 1 1 d . U . . .
H98A H 0.0207 1.2881 0.5384 0.238 Uiso 1 1 calc R . . . .
H98B H -0.0115 1.3311 0.5415 0.238 Uiso 1 1 calc R . . . .
H98C H 0.0100 1.3047 0.5575 0.238 Uiso 1 1 calc R . . . .
C99 C -0.0635(8) 1.2772(7) 0.5266(3) 0.166(7) Uani 1 1 d . U . . .
H99A H -0.0397 1.2677 0.5185 0.250 Uiso 1 1 calc R . . . .
H99B H -0.0909 1.2581 0.5253 0.250 Uiso 1 1 calc R . . . .
H99C H -0.0719 1.3086 0.5244 0.250 Uiso 1 1 calc R . . . .
C100 C 0.0054(5) 1.1517(5) 0.51472(16) 0.079(4) Uani 1 1 d . . . . .
C101 C 0.0138(6) 1.1562(8) 0.49580(18) 0.114(5) Uani 1 1 d . U . . .
C102 C -0.0123(7) 1.1190(8) 0.4858(2) 0.142(6) Uani 1 1 d . U . . .
H10D H -0.0007 1.0894 0.4893 0.213 Uiso 1 1 calc R . . . .
H10E H -0.0455 1.1210 0.4883 0.213 Uiso 1 1 calc R . . . .
H10F H -0.0073 1.1231 0.4735 0.213 Uiso 1 1 calc R . . . .
C103 C 0.0633(6) 1.1531(7) 0.49143(19) 0.124(6) Uani 1 1 d . U . . .
H10G H 0.0754 1.1237 0.4951 0.187 Uiso 1 1 calc R . . . .
H10H H 0.0672 1.1563 0.4790 0.187 Uiso 1 1 calc R . . . .
H10I H 0.0803 1.1771 0.4973 0.187 Uiso 1 1 calc R . . . .
C104 C -0.0035(7) 1.1984(8) 0.4906(2) 0.155(7) Uani 1 1 d . U . . .
H10J H -0.0364 1.2005 0.4935 0.232 Uiso 1 1 calc R . . . .
H10K H 0.0136 1.2224 0.4964 0.232 Uiso 1 1 calc R . . . .
H10L H 0.0004 1.2016 0.4782 0.232 Uiso 1 1 calc R . . . .
C105 C -0.1697(4) 1.1408(5) 0.53118(17) 0.072(3) Uani 1 1 d . . . . .
C106 C -0.2017(4) 1.1596(5) 0.51744(15) 0.076(4) Uani 1 1 d . . . . .
C107 C -0.1958(6) 1.2098(6) 0.5165(2) 0.110(5) Uani 1 1 d . . . . .
H10M H -0.2060 1.2234 0.5273 0.165 Uiso 1 1 calc R . . . .
H10N H -0.1632 1.2170 0.5146 0.165 Uiso 1 1 calc R . . . .
H10O H -0.2145 1.2218 0.5071 0.165 Uiso 1 1 calc R . . . .
C108 C -0.2525(5) 1.1447(6) 0.52126(18) 0.096(5) Uani 1 1 d . . . . .
H10P H -0.2540 1.1118 0.5217 0.143 Uiso 1 1 calc R . . . .
H10Q H -0.2623 1.1572 0.5323 0.143 Uiso 1 1 calc R . . . .
H10R H -0.2729 1.1559 0.5122 0.143 Uiso 1 1 calc R . . . .
C109 C -0.1857(6) 1.1399(7) 0.50052(17) 0.117(6) Uani 1 1 d . . . . .
H10S H -0.1892 1.1070 0.5008 0.175 Uiso 1 1 calc R . . . .
H10T H -0.2044 1.1522 0.4912 0.175 Uiso 1 1 calc R . . . .
H10U H -0.1531 1.1475 0.4987 0.175 Uiso 1 1 calc R . . . .
C110 C -0.1006(5) 1.0420(5) 0.53412(17) 0.073(3) Uani 1 1 d . . . . .
C111 C -0.0965(7) 0.9993(6) 0.5233(3) 0.125(3) Uani 1 1 d . . . . .
C112 C -0.0959(6) 0.9586(6) 0.5354(2) 0.130(7) Uani 1 1 d . . . . .
H11A H -0.0685 0.9603 0.5428 0.195 Uiso 1 1 calc R . . . .
H11B H -0.1239 0.9588 0.5425 0.195 Uiso 1 1 calc R . . . .
H11C H -0.0948 0.9308 0.5287 0.195 Uiso 1 1 calc R . . . .
C113 C -0.0506(7) 0.9978(6) 0.5134(3) 0.151(9) Uani 1 1 d . . . . .
H11D H -0.0248 1.0016 0.5214 0.226 Uiso 1 1 calc R . . . .
H11E H -0.0477 0.9688 0.5076 0.226 Uiso 1 1 calc R . . . .
H11F H -0.0500 1.0221 0.5049 0.226 Uiso 1 1 calc R . . . .
C114 C -0.1386(6) 0.9940(7) 0.5127(2) 0.132(7) Uani 1 1 d . . . . .
H11G H -0.1360 0.9667 0.5057 0.197 Uiso 1 1 calc R . . . .
H11H H -0.1658 0.9917 0.5201 0.197 Uiso 1 1 calc R . . . .
H11I H -0.1420 1.0202 0.5051 0.197 Uiso 1 1 calc R . . . .
C115 C -0.2138(4) 1.1077(5) 0.59127(15) 0.069(3) Uani 1 1 d . . . . .
C116 C -0.2551(5) 1.1354(5) 0.5966(2) 0.090(4) Uani 1 1 d . U . . .
C117 C -0.2915(5) 1.1255(6) 0.5830(2) 0.114(5) Uani 1 1 d . U . . .
H11J H -0.2981 1.0931 0.5829 0.171 Uiso 1 1 calc R . . . .
H11K H -0.3199 1.1421 0.5857 0.171 Uiso 1 1 calc R . . . .
H11L H -0.2801 1.1349 0.5718 0.171 Uiso 1 1 calc R . . . .
C118 C -0.2439(6) 1.1809(6) 0.5976(3) 0.143(6) Uani 1 1 d . U . . .
H11M H -0.2713 1.1980 0.6010 0.214 Uiso 1 1 calc R . . . .
H11N H -0.2192 1.1852 0.6060 0.214 Uiso 1 1 calc R . . . .
H11O H -0.2333 1.1914 0.5863 0.214 Uiso 1 1 calc R . . . .
C119 C -0.2778(6) 1.1159(7) 0.6130(2) 0.127(5) Uani 1 1 d . U . . .
H11P H -0.2846 1.0839 0.6112 0.191 Uiso 1 1 calc R . . . .
H11Q H -0.2567 1.1194 0.6227 0.191 Uiso 1 1 calc R . . . .
H11R H -0.3067 1.1321 0.6153 0.191 Uiso 1 1 calc R . . . .
C120 C -0.2268(4) 1.0099(5) 0.56671(16) 0.070(3) Uani 1 1 d . . . . .
C121 C -0.2657(5) 0.9832(6) 0.5582(2) 0.098(5) Uani 1 1 d . . . . .
C122 C -0.2837(8) 1.0087(8) 0.5426(3) 0.203(14) Uani 1 1 d . . . . .
H12A H -0.2962 1.0379 0.5462 0.304 Uiso 1 1 calc R . . . .
H12B H -0.2583 1.0135 0.5344 0.304 Uiso 1 1 calc R . . . .
H12C H -0.3082 0.9912 0.5370 0.304 Uiso 1 1 calc R . . . .
C123 C -0.3025(5) 0.9772(6) 0.5719(3) 0.127(7) Uani 1 1 d . . . . .
H12D H -0.3149 1.0068 0.5752 0.191 Uiso 1 1 calc R . . . .
H12E H -0.3276 0.9584 0.5674 0.191 Uiso 1 1 calc R . . . .
H12F H -0.2888 0.9627 0.5820 0.191 Uiso 1 1 calc R . . . .
C124 C -0.2464(6) 0.9382(7) 0.5530(2) 0.137(8) Uani 1 1 d . . . . .
H12G H -0.2227 0.9425 0.5442 0.205 Uiso 1 1 calc R . . . .
H12H H -0.2325 0.9236 0.5630 0.205 Uiso 1 1 calc R . . . .
H12I H -0.2713 0.9193 0.5485 0.205 Uiso 1 1 calc R . . . .
C125 C -0.1985(4) 0.9817(4) 0.62979(16) 0.060(3) Uani 1 1 d . . . . .
C126 C -0.2385(4) 0.9630(5) 0.64001(16) 0.082(4) Uani 1 1 d . . . . .
C127 C -0.2786(6) 0.9510(8) 0.6291(2) 0.142(8) Uani 1 1 d . . . . .
H12J H -0.3035 0.9390 0.6362 0.213 Uiso 1 1 calc R . . . .
H12K H -0.2895 0.9779 0.6230 0.213 Uiso 1 1 calc R . . . .
H12L H -0.2692 0.9281 0.6207 0.213 Uiso 1 1 calc R . . . .
C128 C -0.2534(6) 1.0006(7) 0.6526(2) 0.127(7) Uani 1 1 d . . . . .
H12M H -0.2271 1.0088 0.6599 0.190 Uiso 1 1 calc R . . . .
H12N H -0.2636 1.0271 0.6461 0.190 Uiso 1 1 calc R . . . .
H12O H -0.2789 0.9897 0.6598 0.190 Uiso 1 1 calc R . . . .
C129 C -0.2221(6) 0.9203(6) 0.6497(2) 0.117(6) Uani 1 1 d . . . . .
H12P H -0.1956 0.9280 0.6570 0.176 Uiso 1 1 calc R . . . .
H12Q H -0.2474 0.9089 0.6569 0.176 Uiso 1 1 calc R . . . .
H12R H -0.2130 0.8972 0.6414 0.176 Uiso 1 1 calc R . . . .
C130 C -0.1016(4) 0.9447(4) 0.60525(18) 0.065(3) Uani 1 1 d . . . . .
C131 C -0.0864(6) 0.8957(4) 0.6006(2) 0.091(5) Uani 1 1 d . . . . .
C132 C -0.0450(7) 0.8822(5) 0.6101(2) 0.117(6) Uani 1 1 d . . . . .
H13D H -0.0508 0.8851 0.6224 0.176 Uiso 1 1 calc R . . . .
H13E H -0.0375 0.8508 0.6074 0.176 Uiso 1 1 calc R . . . .
H13F H -0.0191 0.9016 0.6069 0.176 Uiso 1 1 calc R . . . .
C133 C -0.0808(7) 0.8924(6) 0.5814(3) 0.138(7) Uani 1 1 d . . . . .
H13G H -0.1096 0.9018 0.5758 0.208 Uiso 1 1 calc R . . . .
H13H H -0.0554 0.9119 0.5777 0.208 Uiso 1 1 calc R . . . .
H13I H -0.0739 0.8612 0.5782 0.208 Uiso 1 1 calc R . . . .
C134 C -0.1286(8) 0.8671(5) 0.6055(4) 0.201(14) Uani 1 1 d . . . . .
H13J H -0.1556 0.8771 0.5989 0.301 Uiso 1 1 calc R . . . .
H13K H -0.1223 0.8354 0.6030 0.301 Uiso 1 1 calc R . . . .
H13L H -0.1349 0.8706 0.6178 0.301 Uiso 1 1 calc R . . . .
C135 C -0.1020(4) 1.1007(3) 0.65195(13) 0.051(2) Uani 1 1 d . . . . .
C136 C -0.1348(4) 1.1346(4) 0.65986(18) 0.072(3) Uani 1 1 d . . . . .
C137 C -0.1662(6) 1.1105(5) 0.6725(3) 0.135(8) Uani 1 1 d . . . . .
H13M H -0.1820 1.0856 0.6667 0.203 Uiso 1 1 calc R . . . .
H13N H -0.1477 1.0986 0.6820 0.203 Uiso 1 1 calc R . . . .
H13O H -0.1893 1.1317 0.6770 0.203 Uiso 1 1 calc R . . . .
C138 C -0.1650(6) 1.1533(5) 0.6451(3) 0.128(7) Uani 1 1 d . . . . .
H13P H -0.1823 1.1285 0.6398 0.192 Uiso 1 1 calc R . . . .
H13Q H -0.1867 1.1756 0.6497 0.192 Uiso 1 1 calc R . . . .
H13R H -0.1451 1.1675 0.6365 0.192 Uiso 1 1 calc R . . . .
C139 C -0.1093(5) 1.1732(5) 0.6675(2) 0.094(5) Uani 1 1 d . . . . .
H13S H -0.1313 1.1945 0.6725 0.141 Uiso 1 1 calc R . . . .
H13T H -0.0884 1.1621 0.6765 0.141 Uiso 1 1 calc R . . . .
H13U H -0.0912 1.1884 0.6586 0.141 Uiso 1 1 calc R . . . .
C140 C -0.0524(5) 0.9953(4) 0.66430(18) 0.076(4) Uani 1 1 d . . . . .
C141 C -0.0510(5) 0.9658(4) 0.68056(17) 0.074(4) Uani 1 1 d . . . . .
C142 C -0.0123(6) 0.9816(6) 0.6925(2) 0.123(7) Uani 1 1 d . . . . .
H14D H 0.0176 0.9779 0.6867 0.184 Uiso 1 1 calc R . . . .
H14E H -0.0170 1.0134 0.6953 0.184 Uiso 1 1 calc R . . . .
H14F H -0.0127 0.9636 0.7030 0.184 Uiso 1 1 calc R . . . .
C143 C -0.0442(5) 0.9166(4) 0.67448(18) 0.084(4) Uani 1 1 d . . . . .
H14G H -0.0137 0.9135 0.6691 0.126 Uiso 1 1 calc R . . . .
H14H H -0.0462 0.8963 0.6843 0.126 Uiso 1 1 calc R . . . .
H14I H -0.0683 0.9088 0.6662 0.126 Uiso 1 1 calc R . . . .
C144 C -0.0983(5) 0.9708(5) 0.68897(19) 0.088(4) Uani 1 1 d . . . . .
H14J H -0.1223 0.9605 0.6810 0.132 Uiso 1 1 calc R . . . .
H14K H -0.0993 0.9528 0.6995 0.132 Uiso 1 1 calc R . . . .
H14L H -0.1036 1.0026 0.6918 0.132 Uiso 1 1 calc R . . . .
C145 C 0.0587(4) 1.1324(3) 0.66406(13) 0.050(3) Uani 1 1 d . . . . .
C146 C 0.0693(4) 1.1571(4) 0.68079(13) 0.066(3) Uani 1 1 d . U . . .
C147 C 0.0586(8) 1.1285(6) 0.69501(19) 0.131(6) Uani 1 1 d . U . . .
H14M H 0.0269 1.1170 0.6938 0.196 Uiso 1 1 calc R . . . .
H14N H 0.0803 1.1031 0.6953 0.196 Uiso 1 1 calc R . . . .
H14O H 0.0611 1.1457 0.7057 0.196 Uiso 1 1 calc R . . . .
C148 C 0.0347(6) 1.1962(6) 0.6821(2) 0.115(5) Uani 1 1 d . U . . .
H14P H 0.0400 1.2174 0.6727 0.173 Uiso 1 1 calc R . . . .
H14Q H 0.0031 1.1844 0.6814 0.173 Uiso 1 1 calc R . . . .
H14R H 0.0389 1.2117 0.6931 0.173 Uiso 1 1 calc R . . . .
C149 C 0.1169(6) 1.1786(6) 0.6800(2) 0.115(5) Uani 1 1 d . U . . .
H14S H 0.1193 1.1971 0.6697 0.172 Uiso 1 1 calc R . . . .
H14T H 0.1214 1.1976 0.6902 0.172 Uiso 1 1 calc R . . . .
H14U H 0.1406 1.1550 0.6798 0.172 Uiso 1 1 calc R . . . .
C150 C 0.0855(4) 1.0330(5) 0.63604(17) 0.069(3) Uani 1 1 d . . . . .
C151 C 0.1166(6) 0.9924(5) 0.6366(2) 0.125(3) Uani 1 1 d D U . . .
C152 C 0.1471(8) 0.9977(7) 0.6517(3) 0.202(9) Uani 1 1 d D U . . .
H15D H 0.1629 1.0269 0.6511 0.302 Uiso 1 1 calc R . . . .
H15E H 0.1285 0.9964 0.6622 0.302 Uiso 1 1 calc R . . . .
H15F H 0.1701 0.9735 0.6519 0.302 Uiso 1 1 calc R . . . .
C153 C 0.1460(8) 0.9928(8) 0.6202(3) 0.193(8) Uani 1 1 d D U . . .
H15G H 0.1258 0.9893 0.6102 0.290 Uiso 1 1 calc R . . . .
H15H H 0.1626 1.0215 0.6193 0.290 Uiso 1 1 calc R . . . .
H15I H 0.1683 0.9680 0.6205 0.290 Uiso 1 1 calc R . . . .
C154 C 0.0897(7) 0.9499(5) 0.6353(3) 0.156(7) Uani 1 1 d D U . . .
H15J H 0.0710 0.9503 0.6248 0.234 Uiso 1 1 calc R . . . .
H15K H 0.1110 0.9242 0.6350 0.234 Uiso 1 1 calc R . . . .
H15L H 0.0694 0.9471 0.6453 0.234 Uiso 1 1 calc R . . . .
C155 C 0.0748(5) 1.2216(4) 0.61243(17) 0.069(3) Uani 1 1 d . . . . .
C156 C 0.0683(5) 1.2712(4) 0.6156(2) 0.127(6) Uani 1 1 d D U . . .
C157 C 0.1131(6) 1.2964(5) 0.6134(3) 0.165(8) Uani 1 1 d D U . . .
H15M H 0.1264 1.2893 0.6021 0.248 Uiso 1 1 calc R . . . .
H15N H 0.1073 1.3288 0.6142 0.248 Uiso 1 1 calc R . . . .
H15O H 0.1349 1.2873 0.6224 0.248 Uiso 1 1 calc R . . . .
C158 C 0.0459(6) 1.2803(5) 0.6326(2) 0.130(6) Uani 1 1 d D U . . .
H15P H 0.0423 1.3128 0.6342 0.194 Uiso 1 1 calc R . . . .
H15Q H 0.0155 1.2658 0.6330 0.194 Uiso 1 1 calc R . . . .
H15R H 0.0654 1.2681 0.6418 0.194 Uiso 1 1 calc R . . . .
C159 C 0.0346(7) 1.2896(7) 0.6015(3) 0.180(8) Uani 1 1 d D U . . .
H15S H 0.0479 1.2843 0.5902 0.270 Uiso 1 1 calc R . . . .
H15T H 0.0048 1.2740 0.6024 0.270 Uiso 1 1 calc R . . . .
H15U H 0.0299 1.3219 0.6032 0.270 Uiso 1 1 calc R . . . .
C160 C 0.1752(4) 1.1511(4) 0.61356(18) 0.070(3) Uani 1 1 d . . . . .
C161 C 0.2272(4) 1.1542(8) 0.6185(3) 0.128(6) Uani 1 1 d . U . . .
C162 C 0.2363(6) 1.1337(9) 0.6350(3) 0.168(8) Uani 1 1 d . U . . .
H16A H 0.2132 1.1439 0.6433 0.252 Uiso 1 1 calc R . . . .
H16B H 0.2346 1.1008 0.6339 0.252 Uiso 1 1 calc R . . . .
H16C H 0.2673 1.1423 0.6389 0.252 Uiso 1 1 calc R . . . .
C163 C 0.2352(7) 1.2060(9) 0.6207(4) 0.198(9) Uani 1 1 d . U . . .
H16D H 0.2156 1.2173 0.6299 0.297 Uiso 1 1 calc R . . . .
H16E H 0.2678 1.2115 0.6234 0.297 Uiso 1 1 calc R . . . .
H16F H 0.2273 1.2214 0.6099 0.297 Uiso 1 1 calc R . . . .
C164 C 0.2578(6) 1.1429(10) 0.6047(3) 0.192(8) Uani 1 1 d . U . . .
H16G H 0.2481 1.1588 0.5943 0.288 Uiso 1 1 calc R . . . .
H16H H 0.2894 1.1518 0.6077 0.288 Uiso 1 1 calc R . . . .
H16I H 0.2567 1.1104 0.6027 0.288 Uiso 1 1 calc R . . . .
Cu1 Cu 0.15285(6) 0.63394(5) 0.51317(2) 0.0691(5) Uani 1 1 d . . . . .
F17 F -0.0008(4) 0.6074(5) 0.4863(2) 0.180(6) Uani 1 1 d . . . . .
F18 F 0.0280(5) 0.5459(4) 0.4928(2) 0.188(6) Uani 1 1 d . . . . .
F19 F 0.0294(5) 0.5699(5) 0.46705(19) 0.189(6) Uani 1 1 d . . . . .
F20 F 0.1654(4) 0.6266(4) 0.44596(12) 0.133(4) Uani 1 1 d . . . . .
F21 F 0.2238(4) 0.6271(5) 0.46228(15) 0.165(5) Uani 1 1 d . . . . .
F22 F 0.1882(4) 0.6873(3) 0.45757(13) 0.130(3) Uani 1 1 d . . . . .
F23 F 0.1911(6) 0.5158(4) 0.47799(17) 0.200(7) Uani 1 1 d . . . . .
F24 F 0.1950(5) 0.4825(3) 0.50162(15) 0.155(5) Uani 1 1 d . . . . .
F25 F 0.2545(4) 0.5001(3) 0.48857(17) 0.156(5) Uani 1 1 d . . . . .
F26 F 0.3303(3) 0.6333(4) 0.49750(17) 0.152(4) Uani 1 1 d . . . . .
F27 F 0.3262(4) 0.6356(5) 0.52499(19) 0.186(6) Uani 1 1 d . . . . .
F28 F 0.3021(4) 0.6900(3) 0.50999(15) 0.135(4) Uani 1 1 d . . . . .
O66 O 0.0840(3) 0.6146(3) 0.50290(13) 0.087(3) Uani 1 1 d . . . . .
O67 O 0.1688(3) 0.6519(3) 0.48951(12) 0.085(3) Uani 1 1 d . . . . .
O68 O 0.1715(3) 0.5708(2) 0.50717(11) 0.072(2) Uani 1 1 d . . . . .
O69 O 0.2259(3) 0.6468(3) 0.51930(12) 0.083(3) Uani 1 1 d . . . . .
N1 N 0.1379(3) 0.6164(3) 0.53718(13) 0.065(3) Uani 1 1 d . . . . .
N2 N -0.0071(5) 0.5652(5) 0.70346(16) 0.128(6) Uani 1 1 d D . . . .
H2A H 0.0171 0.5840 0.7056 0.154 Uiso 1 1 calc R . . . .
H2B H 0.0053 0.5385 0.7000 0.154 Uiso 1 1 calc R . . . .
N3 N 0.1337(4) 0.6971(3) 0.52003(13) 0.069(3) Uani 1 1 d . . . . .
C165 C 0.0912(5) 0.7021(4) 0.52588(18) 0.078(4) Uani 1 1 d . . . . .
H165 H 0.0695 0.6786 0.5240 0.093 Uiso 1 1 calc R . . . .
C166 C 0.0767(5) 0.7410(4) 0.53490(17) 0.078(4) Uani 1 1 d . . . . .
H166 H 0.0458 0.7437 0.5390 0.094 Uiso 1 1 calc R . . . .
C167 C 0.1092(5) 0.7759(4) 0.53765(15) 0.072(3) Uani 1 1 d . . . . .
C168 C 0.1550(4) 0.7698(4) 0.53076(15) 0.067(3) Uani 1 1 d . . . . .
H168 H 0.1782 0.7923 0.5318 0.080 Uiso 1 1 calc R . . . .
C169 C 0.1632(5) 0.7300(4) 0.52266(16) 0.074(3) Uani 1 1 d . . . . .
H169 H 0.1937 0.7256 0.5184 0.088 Uiso 1 1 calc R . . . .
C170 C 0.0961(4) 0.8185(4) 0.54659(15) 0.067(3) Uani 1 1 d . U . . .
C171 C 0.0631(7) 0.8182(5) 0.5597(2) 0.132(8) Uani 1 1 d . U . . .
H171 H 0.0497 0.7906 0.5634 0.158 Uiso 1 1 calc R . . . .
C172 C 0.0500(7) 0.8583(4) 0.5675(2) 0.127(7) Uani 1 1 d . U . . .
H172 H 0.0302 0.8572 0.5772 0.152 Uiso 1 1 calc R . . . .
C173 C 0.0642(4) 0.8985(4) 0.56181(15) 0.066(3) Uani 1 1 d . U . . .
C174 C 0.0970(5) 0.8994(4) 0.54889(16) 0.075(3) Uani 1 1 d . U . . .
H174 H 0.1086 0.9275 0.5450 0.090 Uiso 1 1 calc R . . . .
C175 C 0.1132(5) 0.8598(4) 0.54164(16) 0.072(3) Uani 1 1 d . U . . .
H175 H 0.1366 0.8612 0.5331 0.086 Uiso 1 1 calc R . . . .
C176 C 0.0444(4) 0.9408(3) 0.56904(14) 0.061(3) Uani 1 1 d . . . . .
C177 C 0.0286(5) 0.9738(4) 0.55782(18) 0.082(4) Uani 1 1 d . . . . .
H177 H 0.0310 0.9697 0.5458 0.098 Uiso 1 1 calc R . . . .
C178 C 0.0091(5) 1.0135(5) 0.56464(19) 0.087(4) Uani 1 1 d . . . . .
H178 H -0.0017 1.0362 0.5570 0.104 Uiso 1 1 calc R . . . .
C179 C 0.0054(5) 1.0200(4) 0.58185(16) 0.074(4) Uani 1 1 d D . . . .
C180 C 0.0242(6) 0.9898(4) 0.59242(18) 0.088(4) Uani 1 1 d . . . . .
H180 H 0.0242 0.9953 0.6044 0.106 Uiso 1 1 calc R . . . .
C181 C 0.0442(6) 0.9492(4) 0.58591(18) 0.092(5) Uani 1 1 d . . . . .
H181 H 0.0575 0.9281 0.5936 0.111 Uiso 1 1 calc R . . . .
C184 C -0.0635(6) 1.1199(5) 0.5995(2) 0.115(5) Uani 1 1 d D U . . .
H18D H -0.0917 1.1123 0.5929 0.138 Uiso 0.51(2) 1 calc R . P D 1
H18E H -0.0679 1.1155 0.6120 0.138 Uiso 0.51(2) 1 calc R . P D 1
H18F H -0.0975 1.1242 0.5992 0.138 Uiso 0.49(2) 1 calc R . P D 2
H18G H -0.0548 1.1125 0.6114 0.138 Uiso 0.49(2) 1 calc R . P D 2
C185 C -0.0405(6) 1.1633(5) 0.5945(2) 0.118(5) Uani 1 1 d D U . . .
H18H H -0.0395 1.1674 0.5819 0.142 Uiso 1 1 calc R . . . .
H18I H -0.0089 1.1659 0.5993 0.142 Uiso 1 1 calc R . . . .
C186 C -0.0763(6) 1.1970(5) 0.6036(2) 0.114(6) Uani 1 1 d D . . . .
C187 C -0.1138(5) 1.2154(4) 0.59513(19) 0.085(4) Uani 1 1 d . . . . .
H187 H -0.1241 1.2022 0.5847 0.102 Uiso 1 1 calc R . . . .
C188 C -0.1365(5) 1.2525(5) 0.6017(2) 0.099(5) Uani 1 1 d . . . . .
H188 H -0.1608 1.2664 0.5954 0.118 Uiso 1 1 calc R . . . .
C189 C -0.1234(5) 1.2689(5) 0.6173(2) 0.108(6) Uani 1 1 d . . . . .
H189 H -0.1399 1.2937 0.6220 0.130 Uiso 1 1 calc R . . . .
C190 C -0.0890(5) 1.2516(4) 0.62609(19) 0.080(4) Uani 1 1 d . . . . .
H190 H -0.0802 1.2641 0.6368 0.096 Uiso 1 1 calc R . . . .
C191 C -0.0665(5) 1.2155(4) 0.61956(18) 0.085(4) Uani 1 1 d . . . . .
H191 H -0.0427 1.2020 0.6262 0.103 Uiso 1 1 calc R . . . .
C192 C 0.1548(5) 0.6368(4) 0.55038(16) 0.074(3) Uani 1 1 d . . . . .
H192 H 0.1800 0.6565 0.5483 0.089 Uiso 1 1 calc R . . . .
C193 C 0.1405(5) 0.6333(4) 0.56720(17) 0.078(4) Uani 1 1 d . . . . .
H193 H 0.1548 0.6503 0.5760 0.094 Uiso 1 1 calc R . . . .
C194 C 0.1036(5) 0.6034(4) 0.57076(17) 0.073(3) Uani 1 1 d . . . . .
C195 C 0.0854(4) 0.5795(5) 0.55684(16) 0.075(3) Uani 1 1 d . . . . .
H195 H 0.0609 0.5587 0.5586 0.090 Uiso 1 1 calc R . . . .
C196 C 0.1029(4) 0.5859(4) 0.54049(18) 0.070(3) Uani 1 1 d . . . . .
H196 H 0.0905 0.5689 0.5313 0.085 Uiso 1 1 calc R . . . .
C197 C 0.0857(5) 0.5982(5) 0.58811(17) 0.076(4) Uani 1 1 d . . . . .
C198 C 0.1127(5) 0.6040(6) 0.60219(18) 0.101(5) Uani 1 1 d . . . . .
H198 H 0.1441 0.6125 0.6006 0.121 Uiso 1 1 calc R . . . .
C199 C 0.0967(5) 0.5981(5) 0.61904(19) 0.092(4) Uani 1 1 d . . . . .
C200 C 0.0495(5) 0.5907(5) 0.62164(18) 0.085(4) Uani 1 1 d . . . . .
C201 C 0.0221(5) 0.5833(7) 0.60727(19) 0.109(6) Uani 1 1 d . . . . .
H201 H -0.0094 0.5755 0.6090 0.130 Uiso 1 1 calc R . . . .
C202 C 0.0378(5) 0.5866(6) 0.59077(18) 0.106(6) Uani 1 1 d . . . . .
H202 H 0.0178 0.5815 0.5813 0.127 Uiso 1 1 calc R . . . .
C203 C 0.0308(4) 0.5865(4) 0.63890(15) 0.068(3) Uani 1 1 d . U . . .
C210 C -0.0057(4) 0.5810(4) 0.67201(15) 0.064(2) Uani 1 1 d . U . . .
C213 C -0.0304(5) 0.5830(6) 0.68923(17) 0.099(4) Uani 1 1 d D U . . .
H21A H -0.0376 0.6150 0.6917 0.119 Uiso 1 1 calc R . . . .
H21B H -0.0603 0.5670 0.6881 0.119 Uiso 1 1 calc R . . . .
C214 C -0.0303(4) 0.5566(4) 0.72026(18) 0.082(4) Uani 1 1 d D . . . .
H21C H -0.0520 0.5310 0.7191 0.099 Uiso 1 1 calc R . . . .
H21D H -0.0067 0.5483 0.7289 0.099 Uiso 1 1 calc R . . . .
C215 C -0.0552(4) 0.5960(4) 0.72594(17) 0.090(4) Uani 1 1 d D . . . .
H21E H -0.0844 0.5997 0.7194 0.108 Uiso 1 1 calc R . . . .
H21F H -0.0362 0.6235 0.7246 0.108 Uiso 1 1 calc R . . . .
C216 C -0.0650(5) 0.5866(6) 0.74454(17) 0.090(4) Uani 1 1 d D . . . .
C217 C -0.0325(6) 0.5870(5) 0.7578(2) 0.093(4) Uani 1 1 d . . . . .
H217 H -0.0006 0.5897 0.7551 0.112 Uiso 1 1 calc R . . . .
C218 C -0.0455(7) 0.5838(6) 0.7743(2) 0.108(6) Uani 1 1 d . . . . .
H218 H -0.0227 0.5850 0.7831 0.129 Uiso 1 1 calc R . . . .
C219 C -0.0916(10) 0.5788(6) 0.7787(3) 0.131(8) Uani 1 1 d . . . . .
H219 H -0.1005 0.5771 0.7904 0.157 Uiso 1 1 calc R . . . .
C220 C -0.1242(7) 0.5764(6) 0.7660(3) 0.123(7) Uani 1 1 d . . . . .
H220 H -0.1561 0.5730 0.7688 0.148 Uiso 1 1 calc R . . . .
C221 C -0.1105(5) 0.5788(7) 0.7500(2) 0.115(6) Uani 1 1 d . . . . .
H221 H -0.1333 0.5749 0.7414 0.138 Uiso 1 1 calc R . . . .
C222 C 0.3026(6) 0.6447(5) 0.5113(3) 0.107(5) Uani 1 1 d . . . . .
C223 C 0.2561(5) 0.6259(5) 0.51115(19) 0.083(4) Uani 1 1 d . . . . .
C224 C 0.2522(5) 0.5841(4) 0.50260(17) 0.074(3) Uani 1 1 d . . . . .
H224 H 0.2788 0.5720 0.4972 0.088 Uiso 1 1 calc R . . . .
C225 C 0.2118(5) 0.5602(5) 0.50173(17) 0.078(4) Uani 1 1 d . . . . .
C226 C 0.2112(6) 0.5150(5) 0.4927(2) 0.091(4) Uani 1 1 d . . . . .
C227 C 0.1817(6) 0.6426(6) 0.4604(2) 0.098(5) Uani 1 1 d . . . . .
C228 C 0.1528(5) 0.6350(4) 0.47583(17) 0.076(4) Uani 1 1 d . . . . .
C229 C 0.1110(6) 0.6093(5) 0.4735(2) 0.094(4) Uani 1 1 d . . . . .
H229 H 0.1040 0.5966 0.4626 0.113 Uiso 1 1 calc R . . . .
C230 C 0.0800(5) 0.6031(5) 0.4876(2) 0.084(4) Uani 1 1 d . . . . .
C231 C 0.0369(8) 0.5787(8) 0.4831(3) 0.132(7) Uani 1 1 d . . . . .
N5 N -0.0163(7) 1.1003(8) 0.5919(4) 0.125(9) Uani 0.51(2) 1 d D U P D 1
H5D H -0.0094 1.1122 0.5815 0.150 Uiso 0.51(2) 1 calc R . P D 1
H5E H 0.0079 1.1045 0.5992 0.150 Uiso 0.51(2) 1 calc R . P D 1
C182 C -0.0301(9) 1.0508(8) 0.5907(6) 0.138(14) Uani 0.51(2) 1 d D U P D 1
H18J H -0.0597 1.0488 0.5843 0.166 Uiso 0.51(2) 1 calc R . P D 1
H18K H -0.0357 1.0393 0.6024 0.166 Uiso 0.51(2) 1 calc R . P D 1
C204 C 0.0566(8) 0.5721(10) 0.6512(3) 0.091(9) Uani 0.571(13) 1 d . U P E 1
H204 H 0.0875 0.5632 0.6487 0.110 Uiso 0.571(13) 1 calc R . P E 1
C205 C 0.0413(8) 0.5691(9) 0.6673(3) 0.076(6) Uani 0.571(13) 1 d . U P E 1
H205 H 0.0619 0.5589 0.6760 0.092 Uiso 0.571(13) 1 calc R . P E 1
C206 C -0.0323(7) 0.5939(7) 0.6579(2) 0.061(5) Uani 0.571(13) 1 d . U P E 1
H206 H -0.0641 0.6004 0.6597 0.073 Uiso 0.571(13) 1 calc R . P E 1
C207 C -0.0158(6) 0.5975(6) 0.6418(2) 0.055(4) Uani 0.571(13) 1 d . U P E 1
H207 H -0.0351 0.6072 0.6327 0.066 Uiso 0.571(13) 1 calc R . P E 1
N4 N -0.0504(8) 1.0790(8) 0.5875(3) 0.103(8) Uani 0.49(2) 1 d D U P D 2
H4D H -0.0675 1.0544 0.5905 0.123 Uiso 0.49(2) 1 calc R . P D 2
H4E H -0.0567 1.0860 0.5764 0.123 Uiso 0.49(2) 1 calc R . P D 2
C183 C 0.0011(8) 1.0686(7) 0.5896(3) 0.091(9) Uani 0.49(2) 1 d D U P D 2
H18L H 0.0103 1.0691 0.6018 0.109 Uiso 0.49(2) 1 calc R . P D 2
H18M H 0.0203 1.0904 0.5832 0.109 Uiso 0.49(2) 1 calc R . P D 2
C208 C 0.0466(10) 0.6133(10) 0.6529(4) 0.070(7) Uani 0.429(13) 1 d . U P E 2
H208 H 0.0714 0.6338 0.6511 0.084 Uiso 0.429(13) 1 calc R . P E 2
C209 C 0.0262(11) 0.6102(11) 0.6696(4) 0.075(8) Uani 0.429(13) 1 d . U P E 2
H209 H 0.0362 0.6293 0.6786 0.090 Uiso 0.429(13) 1 calc R . P E 2
C211 C -0.0197(11) 0.5503(11) 0.6602(4) 0.077(8) Uani 0.429(13) 1 d . U P E 2
H211 H -0.0422 0.5283 0.6630 0.092 Uiso 0.429(13) 1 calc R . P E 2
C212 C -0.0015(11) 0.5517(11) 0.6445(4) 0.080(8) Uani 0.429(13) 1 d . U P E 2
H212 H -0.0099 0.5289 0.6365 0.096 Uiso 0.429(13) 1 calc R . P E 2
O75 O 0.2187(10) 0.6789(9) 0.5954(3) 0.140(8) Uani 0.5 1 d D U P . .
C238 C 0.2098(12) 0.6904(10) 0.6210(5) 0.139(10) Uani 0.5 1 d D U P . .
H23D H 0.2202 0.7010 0.6323 0.208 Uiso 0.5 1 calc R . P . .
H23E H 0.1824 0.7074 0.6176 0.208 Uiso 0.5 1 calc R . P . .
H23F H 0.2022 0.6583 0.6217 0.208 Uiso 0.5 1 calc R . P . .
C239 C 0.2456(10) 0.6971(8) 0.6088(4) 0.115(8) Uani 0.5 1 d D U P . .
C240 C 0.2832(12) 0.7279(11) 0.6084(5) 0.138(11) Uani 0.5 1 d D U P . .
H24D H 0.2941 0.7334 0.6201 0.207 Uiso 0.5 1 calc R . P . .
H24E H 0.3084 0.7152 0.6016 0.207 Uiso 0.5 1 calc R . P . .
H24F H 0.2729 0.7563 0.6033 0.207 Uiso 0.5 1 calc R . P . .
O76 O 0.0592(15) 0.4713(11) 0.5623(4) 0.202(15) Uani 0.5 1 d D U P . .
C232 C 0.0720(15) 0.3966(12) 0.5722(5) 0.145(12) Uani 0.5 1 d D U P . .
H23G H 0.0828 0.3792 0.5821 0.217 Uiso 0.5 1 calc R . P . .
H23H H 0.0400 0.3883 0.5696 0.217 Uiso 0.5 1 calc R . P . .
H23I H 0.0916 0.3900 0.5623 0.217 Uiso 0.5 1 calc R . P . .
C233 C 0.0743(12) 0.4434(12) 0.5761(4) 0.132(10) Uani 0.5 1 d D U P . .
C234 C 0.0826(11) 0.4544(14) 0.5936(4) 0.132(11) Uani 0.5 1 d D U P . .
H23J H 0.0928 0.4274 0.5998 0.198 Uiso 0.5 1 calc R . P . .
H23K H 0.1066 0.4776 0.5943 0.198 Uiso 0.5 1 calc R . P . .
H23L H 0.0540 0.4658 0.5988 0.198 Uiso 0.5 1 calc R . P . .
O72 O 0.0434(9) 0.7864(8) 0.6020(3) 0.127(7) Uani 0.5 1 d D U P . .
C235 C 0.0978(13) 0.7377(10) 0.6123(5) 0.128(10) Uani 0.5 1 d D U P . .
H23M H 0.1227 0.7328 0.6207 0.192 Uiso 0.5 1 calc R . P . .
H23N H 0.0734 0.7153 0.6141 0.192 Uiso 0.5 1 calc R . P . .
H23O H 0.1102 0.7347 0.6007 0.192 Uiso 0.5 1 calc R . P . .
C236 C 0.0790(11) 0.7823(9) 0.6145(4) 0.123(9) Uani 0.5 1 d D U P . .
C237 C 0.0826(12) 0.8155(10) 0.6277(4) 0.120(9) Uani 0.5 1 d D U P . .
H23P H 0.1085 0.8080 0.6353 0.180 Uiso 0.5 1 calc R . P . .
H23Q H 0.0879 0.8451 0.6226 0.180 Uiso 0.5 1 calc R . P . .
H23R H 0.0539 0.8161 0.6344 0.180 Uiso 0.5 1 calc R . P . .
O71 O 0.1875(10) 0.8110(10) 0.6068(3) 0.150(9) Uani 0.5 1 d D U P . .
C241 C 0.2019(15) 0.8020(14) 0.5781(5) 0.152(13) Uani 0.5 1 d D U P . .
H24G H 0.2037 0.8169 0.5669 0.227 Uiso 0.5 1 calc R . P . .
H24H H 0.2320 0.7887 0.5809 0.227 Uiso 0.5 1 calc R . P . .
H24I H 0.1783 0.7782 0.5777 0.227 Uiso 0.5 1 calc R . P . .
C242 C 0.1896(12) 0.8344(12) 0.5910(4) 0.136(10) Uani 0.5 1 d D U P . .
C1A C 0.2396(13) 0.9169(9) 0.5420(5) 0.170(14) Uani 0.5 1 d D U P . .
H1AA H 0.2606 0.9426 0.5407 0.255 Uiso 0.5 1 calc R . P . .
H1AB H 0.2137 0.9202 0.5340 0.255 Uiso 0.5 1 calc R . P . .
H1AC H 0.2277 0.9160 0.5537 0.255 Uiso 0.5 1 calc R . P . .
O244 O 0.2472(10) 0.8356(8) 0.5388(4) 0.176(11) Uani 0.5 1 d D U P . .
C245 C 0.2647(10) 0.8750(9) 0.5383(4) 0.157(12) Uani 0.5 1 d D U P . .
C246 C 0.3088(12) 0.8880(13) 0.5303(6) 0.200(18) Uani 0.5 1 d D U P . .
H24J H 0.3137 0.9204 0.5318 0.300 Uiso 0.5 1 calc R . P . .
H24K H 0.3341 0.8714 0.5357 0.300 Uiso 0.5 1 calc R . P . .
H24L H 0.3078 0.8809 0.5180 0.300 Uiso 0.5 1 calc R . P . .
Ni11 Ni 0.49455(5) 1.07265(5) 0.70092(2) 0.0453(4) Uani 0.125 1 d . . P . .
Ni10 Ni 0.38458(5) 1.03839(5) 0.69137(2) 0.0523(4) Uani 0.125 1 d . . P . .
Ni9 Ni 0.32769(6) 0.93824(5) 0.68673(2) 0.0489(4) Uani 0.125 1 d . . P . .
Ni16 Ni 0.35867(5) 0.82745(5) 0.68745(2) 0.0442(4) Uani 0.125 1 d . . P . .
Ni15 Ni 0.45690(5) 0.77398(5) 0.70072(2) 0.0415(4) Uani 0.125 1 d . . P . .
Ni14 Ni 0.55787(5) 0.81024(5) 0.71842(2) 0.0397(4) Uani 0.125 1 d . . P . .
Ni13 Ni 0.61891(5) 0.90862(5) 0.71695(2) 0.0415(4) Uani 0.125 1 d . . P . .
Ni12 Ni 0.59688(5) 1.01740(5) 0.70636(2) 0.0426(4) Uani 0.125 1 d . . P . .
Ni1 Ni -0.16712(6) 1.01808(6) 0.59661(2) 0.0569(5) Uani 0.125 1 d . . P . .
Ni2 Ni -0.15863(6) 1.08397(6) 0.56135(2) 0.0546(4) Uani 0.125 1 d . . P . .
Ni3 Ni -0.06895(6) 1.13442(7) 0.54077(2) 0.0634(5) Uani 0.125 1 d . . P . .
Ni4 Ni 0.04461(6) 1.15605(6) 0.54918(2) 0.0582(5) Uani 0.125 1 d . . P . .
Ni5 Ni 0.10840(6) 1.15695(7) 0.58576(2) 0.0626(5) Uani 0.125 1 d . . P . .
Ni7 Ni -0.00651(6) 1.07172(5) 0.64604(2) 0.0500(4) Uani 0.125 1 d . . P . .
Ni8 Ni -0.10144(6) 1.01362(5) 0.63265(2) 0.0522(4) Uani 0.125 1 d . . P . .
Ni6 Ni 0.08094(6) 1.13038(6) 0.62680(2) 0.0540(4) Uani 0.125 1 d . . P . .
C1B C 0.1828(15) 0.8823(13) 0.5890(5) 0.151(13) Uani 0.5 1 d D U P . .
H1BA H 0.1859 0.8904 0.5768 0.226 Uiso 0.5 1 calc R . P . .
H1BB H 0.1517 0.8904 0.5930 0.226 Uiso 0.5 1 calc R . P . .
H1BC H 0.2060 0.8985 0.5957 0.226 Uiso 0.5 1 calc R . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
F2 Cr9 O7 91.2(2) . .
F2 Cr9 O9 91.8(3) . .
F2 Cr9 O10 177.7(3) . .
F2 Cr9 O12 90.7(3) . .
F3 Cr9 F2 90.2(2) . .
F3 Cr9 O7 178.3(3) . .
F3 Cr9 O9 89.7(3) . .
F3 Cr9 O10 91.3(3) . .
F3 Cr9 O12 91.1(3) . .
O7 Cr9 O12 87.9(3) . .
O9 Cr9 O7 91.3(3) . .
O9 Cr9 O10 86.6(4) . .
O9 Cr9 O12 177.3(3) . .
O10 Cr9 O7 87.3(3) . .
O10 Cr9 O12 90.9(3) . .
F1 Cr10 F2 91.9(2) . .
F1 Cr10 O6 176.8(3) . .
F1 Cr10 O8 90.1(3) . .
F1 Cr10 O2 88.9(6) . .
F2 Cr10 O8 91.0(3) . .
F2 Cr10 O2 170.7(8) . .
O5 Cr10 F1 89.9(3) . .
O5 Cr10 F2 89.8(3) . .
O5 Cr10 O6 88.0(4) . .
O5 Cr10 O8 179.2(3) . .
O5 Cr10 O2 99.4(8) . .
O5 Cr10 O3 81.6(10) . .
O6 Cr10 F2 90.5(3) . .
O6 Cr10 O8 91.9(4) . .
O6 Cr10 O2 89.0(6) . .
O8 Cr10 O2 79.7(8) . .
O3 Cr10 F1 93.8(7) . .
O3 Cr10 F2 169.6(9) . .
O3 Cr10 O6 83.5(7) . .
O3 Cr10 O8 97.6(10) . .
F1 Cr11 O4 90.0(2) . .
F1 Cr11 O31 177.8(3) . .
F1 Cr11 O33 90.4(3) . .
F8 Cr11 F1 88.4(2) . .
F8 Cr11 O1 178.1(3) . .
F8 Cr11 O4 90.6(3) . .
F8 Cr11 O31 91.1(3) . .
F8 Cr11 O33 90.5(2) . .
O1 Cr11 F1 92.5(3) . .
O1 Cr11 O4 91.0(3) . .
O1 Cr11 O31 88.0(3) . .
O1 Cr11 O33 87.9(3) . .
O31 Cr11 O4 87.9(3) . .
O31 Cr11 O33 91.8(3) . .
O33 Cr11 O4 178.8(3) . .
F7 Cr12 F8 86.0(2) . .
F7 Cr12 O27 92.7(2) . .
F7 Cr12 O29 93.1(2) . .
F7 Cr12 O30 179.1(3) . .
F7 Cr12 O32 90.7(3) . .
F8 Cr12 O30 93.1(2) . .
F8 Cr12 O32 90.7(3) . .
O27 Cr12 F8 178.5(3) . .
O27 Cr12 O29 90.8(3) . .
O27 Cr12 O30 88.2(3) . .
O27 Cr12 O32 90.0(3) . .
O29 Cr12 F8 88.6(3) . .
O29 Cr12 O30 86.9(3) . .
O29 Cr12 O32 176.0(3) . .
O32 Cr12 O30 89.2(3) . .
F6 Cr13 O25 91.2(2) . .
F6 Cr13 O28 87.1(2) . .
F7 Cr13 F6 88.9(2) . .
F7 Cr13 O25 89.0(3) . .
F7 Cr13 O26 91.2(2) . .
F7 Cr13 O28 91.3(2) . .
O23 Cr13 F6 92.8(2) . .
O23 Cr13 F7 178.1(3) . .
O23 Cr13 O25 91.7(3) . .
O23 Cr13 O26 87.0(3) . .
O23 Cr13 O28 88.0(3) . .
O25 Cr13 O28 178.3(3) . .
O26 Cr13 F6 179.1(3) . .
O26 Cr13 O25 89.8(3) . .
O26 Cr13 O28 92.0(3) . .
F5 Cr14 O19 92.8(2) . .
F5 Cr14 O21 89.9(2) . .
F6 Cr14 F5 87.5(2) . .
F6 Cr14 O19 177.7(3) . .
F6 Cr14 O21 91.7(2) . .
F6 Cr14 O22 91.8(2) . .
F6 Cr14 O24 91.8(2) . .
O19 Cr14 O21 90.6(3) . .
O22 Cr14 F5 177.7(3) . .
O22 Cr14 O19 87.9(3) . .
O22 Cr14 O21 87.9(3) . .
O22 Cr14 O24 93.3(3) . .
O24 Cr14 F5 88.9(2) . .
O24 Cr14 O19 86.0(3) . .
O24 Cr14 O21 176.3(3) . .
F4 Cr15 O15 91.2(2) . .
F4 Cr15 O17 91.4(2) . .
F4 Cr15 O18 178.0(3) . .
F4 Cr15 O20 89.6(2) . .
F5 Cr15 F4 90.1(2) . .
F5 Cr15 O15 178.0(3) . .
F5 Cr15 O17 91.5(3) . .
F5 Cr15 O18 91.3(2) . .
F5 Cr15 O20 91.0(2) . .
O17 Cr15 O15 89.9(3) . .
O17 Cr15 O20 177.3(3) . .
O18 Cr15 O15 87.4(3) . .
O18 Cr15 O17 87.2(3) . .
O18 Cr15 O20 91.8(3) . .
O20 Cr15 O15 87.6(3) . .
F3 Cr16 O11 90.9(2) . .
F3 Cr16 O13 91.9(2) . .
F3 Cr16 O14 178.7(3) . .
F3 Cr16 O16 90.5(3) . .
F4 Cr16 F3 89.2(2) . .
F4 Cr16 O11 178.5(3) . .
F4 Cr16 O13 90.4(2) . .
F4 Cr16 O14 91.7(2) . .
F4 Cr16 O16 91.2(3) . .
O11 Cr16 O13 91.1(3) . .
O11 Cr16 O16 87.3(3) . .
O13 Cr16 O16 177.2(3) . .
O14 Cr16 O11 88.2(3) . .
O14 Cr16 O13 87.2(3) . .
O14 Cr16 O16 90.4(3) . .
Cr10 F1 Cr11 124.3(3) . .
Cr9 F2 Cr10 124.4(3) . .
Cr9 F3 Cr16 124.4(3) . .
Cr16 F4 Cr15 125.0(2) . .
Cr15 F5 Cr14 122.8(3) . .
Cr14 F6 Cr13 121.8(2) . .
Cr12 F7 Cr13 122.8(3) . .
Cr11 F8 Cr12 123.3(3) . .
C1 O1 Cr11 136.0(6) . .
C6 O4 Cr11 134.1(7) . .
C6 O5 Cr10 137.6(7) . .
C16 O6 Cr10 136.3(7) . .
C16 O7 Cr9 134.6(7) . .
C11 O8 Cr10 133.8(8) . .
C11 O9 Cr9 134.2(8) . .
C21 O10 Cr9 135.5(7) . .
C21 O11 Cr16 131.3(6) . .
C26 O12 Cr9 129.3(7) . .
C26 O13 Cr16 135.8(7) . .
C36 O14 Cr16 134.2(6) . .
C36 O15 Cr15 134.7(6) . .
C31 O16 Cr16 134.5(7) . .
C31 O17 Cr15 135.6(7) . .
C41 O18 Cr15 130.7(6) . .
C41 O19 Cr14 132.7(6) . .
C46 O20 Cr15 138.2(6) . .
C46 O21 Cr14 126.9(6) . .
C60 O22 Cr14 131.4(6) . .
C60 O23 Cr13 135.6(6) . .
C51 O24 Cr14 137.4(6) . .
C51 O25 Cr13 129.9(6) . .
C65 O26 Cr13 136.2(6) . .
C65 O27 Cr12 128.7(6) . .
C70 O28 Cr13 130.8(6) . .
C70 O29 Cr12 135.3(6) . .
C80 O30 Cr12 133.0(6) . .
C80 O31 Cr11 131.8(7) . .
C75 O32 Cr12 129.1(7) . .
C75 O33 Cr11 139.2(6) . .
O1 C1 C2 117.8(10) . .
O1 C1 O2 124.5(13) . .
O1 C1 O3 119.3(16) . .
O2 C1 C2 116.2(14) . .
O3 C1 C2 120.0(16) . .
C1 C2 C3 106.2(11) . .
C1 C2 C5 109.8(11) . .
C4 C2 C1 111.7(10) . .
C4 C2 C3 109.2(13) . .
C4 C2 C5 109.4(12) . .
C5 C2 C3 110.5(14) . .
O4 C6 C7 117.9(10) . .
O5 C6 O4 123.6(10) . .
O5 C6 C7 118.5(10) . .
C6 C7 C8 105.0(11) . .
C6 C7 C9 108.5(12) . .
C6 C7 C10 113.5(10) . .
C9 C7 C8 110.4(17) . .
C9 C7 C10 109.6(15) . .
C10 C7 C8 109.7(11) . .
O8 C11 O9 127.0(11) . .
O8 C11 C12 118.0(13) . .
O9 C11 C12 115.0(13) . .
C13 C12 C11 112.5(14) . .
C13 C12 C15 109.3(19) . .
C14 C12 C11 111.2(17) . .
C14 C12 C13 106.4(19) . .
C14 C12 C15 112.5(19) . .
C15 C12 C11 105.1(15) . .
O6 C16 C17 115.8(10) . .
O7 C16 O6 125.4(9) . .
O7 C16 C17 118.7(10) . .
C16 C17 C19 103.8(11) . .
C18 C17 C16 113.1(12) . .
C18 C17 C19 109.6(15) . .
C18 C17 C20 113.4(14) . .
C20 C17 C16 110.8(10) . .
C20 C17 C19 105.5(12) . .
O10 C21 O11 126.3(9) . .
O10 C21 C22 116.3(9) . .
O11 C21 C22 117.4(9) . .
C23 C22 C21 109.1(9) . .
C23 C22 C25 106.2(12) . .
C24 C22 C21 108.2(11) . .
C24 C22 C23 111.8(12) . .
C24 C22 C25 111.9(11) . .
C25 C22 C21 109.6(9) . .
O12 C26 O13 125.9(10) . .
O12 C26 C27 117.3(9) . .
O13 C26 C27 116.8(9) . .
C26 C27 C29 104.2(9) . .
C26 C27 C30 111.6(9) . .
C28 C27 C26 112.0(9) . .
C28 C27 C29 110.2(10) . .
C28 C27 C30 111.7(10) . .
C30 C27 C29 106.7(9) . .
O16 C31 O17 124.0(10) . .
O16 C31 C32 117.3(10) . .
O17 C31 C32 118.6(10) . .
C31 C32 C33 119.7(13) . .
C31 C32 C34 102.7(13) . .
C31 C32 C35 111.1(13) . .
C31 C32 C33A 99.2(16) . .
C31 C32 C34A 117.1(18) . .
C31 C32 C35A 119(2) . .
C33 C32 C34 106.0(11) . .
C33 C32 C35 111.0(12) . .
C35 C32 C34 104.7(11) . .
C34A C32 C33A 104.9(14) . .
C35A C32 C33A 104.9(15) . .
C35A C32 C34A 108.9(15) . .
O14 C36 C37 116.2(8) . .
O15 C36 O14 126.2(8) . .
O15 C36 C37 117.6(9) . .
C38 C37 C36 107.6(8) . .
C39 C37 C36 108.1(9) . .
C39 C37 C38 110.5(11) . .
C40 C37 C36 111.1(9) . .
C40 C37 C38 110.2(11) . .
C40 C37 C39 109.4(10) . .
O18 C41 C42 115.1(8) . .
O19 C41 O18 125.7(8) . .
O19 C41 C42 119.0(9) . .
C41 C42 C45 109.0(8) . .
C43 C42 C41 107.6(9) . .
C43 C42 C44 112.2(9) . .
C43 C42 C45 110.1(10) . .
C44 C42 C41 106.0(9) . .
C44 C42 C45 111.8(10) . .
O20 C46 O21 125.3(9) . .
O20 C46 C47 116.5(9) . .
O21 C46 C47 118.2(9) . .
C46 C47 C49 106.9(9) . .
C46 C47 C50 112.2(9) . .
C48 C47 C46 109.3(10) . .
C48 C47 C49 108.9(13) . .
C48 C47 C50 109.6(11) . .
C50 C47 C49 109.7(11) . .
O24 C51 O25 125.9(9) . .
O24 C51 C56 114.3(15) . .
O24 C51 C52 118(2) . .
O25 C51 C56 119.1(16) . .
O25 C51 C52 115(2) . .
O22 C60 C61 115.9(8) . .
O23 C60 O22 125.2(9) . .
O23 C60 C61 118.9(8) . .
C60 C61 C62 108.1(8) . .
C60 C61 C63 106.6(8) . .
C60 C61 C64 110.4(7) . .
C63 C61 C62 110.9(8) . .
C63 C61 C64 111.9(9) . .
C64 C61 C62 108.8(8) . .
O26 C65 C66 114.5(8) . .
O27 C65 O26 127.0(8) . .
O27 C65 C66 118.4(8) . .
C65 C66 C67 104.9(9) . .
C65 C66 C68 110.5(8) . .
C68 C66 C67 110.8(9) . .
C69 C66 C65 110.4(8) . .
C69 C66 C67 108.3(10) . .
C69 C66 C68 111.7(10) . .
O28 C70 O29 125.1(9) . .
O28 C70 C71 120.5(8) . .
O29 C70 C71 114.5(8) . .
C70 C71 C72 108.1(9) . .
C70 C71 C73 106.5(9) . .
C72 C71 C73 110.0(9) . .
C74 C71 C70 110.2(8) . .
C74 C71 C72 110.2(9) . .
C74 C71 C73 111.8(9) . .
O32 C75 C76 118.6(10) . .
O33 C75 O32 123.6(9) . .
O33 C75 C76 117.8(10) . .
C75 C76 C78 114.6(12) . .
C75 C76 C79 101.1(14) . .
C77 C76 C75 115.5(14) . .
C77 C76 C78 113.8(17) . .
C77 C76 C79 101.5(16) . .
C78 C76 C79 108.4(16) . .
O30 C80 C81 117.6(9) . .
O31 C80 O30 126.4(9) . .
O31 C80 C81 116.0(9) . .
C82 C81 C80 108.3(10) . .
C82 C81 C83 110.1(12) . .
C82 C81 C84 105.5(13) . .
C83 C81 C80 107.3(10) . .
C84 C81 C80 109.5(9) . .
C84 C81 C83 115.9(12) . .
C1 O2 Cr10 130.1(17) . .
C51 C56 C59 102.0(18) . .
C57 C56 C51 122(2) . .
C57 C56 C58 114.5(18) . .
C57 C56 C59 101.7(17) . .
C58 C56 C51 113.4(19) . .
C58 C56 C59 99(2) . .
C1 O3 Cr10 134(2) . .
C51 C52 C55 108(2) . .
C53 C52 C51 102(3) . .
C53 C52 C54 116(3) . .
C53 C52 C55 113(3) . .
C54 C52 C51 110(3) . .
C54 C52 C55 108(3) . .
F12 Cr1 F13 88.1(2) . .
F12 Cr1 O47 90.7(3) . .
F12 Cr1 O49 92.4(3) . .
F12 Cr1 O50 178.6(3) . .
F12 Cr1 O52 91.1(3) . .
F13 Cr1 O47 178.6(3) . .
F13 Cr1 O49 90.7(3) . .
F13 Cr1 O50 93.2(3) . .
F13 Cr1 O52 90.6(3) . .
O47 Cr1 O49 90.1(4) . .
O47 Cr1 O50 88.0(4) . .
O47 Cr1 O52 88.7(4) . .
O49 Cr1 O52 176.3(4) . .
O50 Cr1 O49 87.0(4) . .
O50 Cr1 O52 89.5(4) . .
F11 Cr2 O46 178.7(3) . .
F11 Cr2 O48 92.3(3) . .
F12 Cr2 F11 88.3(2) . .
F12 Cr2 O46 91.7(3) . .
F12 Cr2 O48 90.2(3) . .
O43 Cr2 F11 92.1(3) . .
O43 Cr2 F12 179.1(3) . .
O43 Cr2 O45 91.0(4) . .
O43 Cr2 O46 87.8(3) . .
O43 Cr2 O48 89.1(3) . .
O45 Cr2 F11 92.5(3) . .
O45 Cr2 F12 89.7(3) . .
O45 Cr2 O46 86.2(3) . .
O45 Cr2 O48 175.2(3) . .
O46 Cr2 O48 89.0(3) . .
F10 Cr3 O39 92.6(3) . .
F10 Cr3 O41 90.6(3) . .
F10 Cr3 O42 179.1(4) . .
F10 Cr3 O44 88.0(3) . .
F11 Cr3 F10 88.6(2) . .
F11 Cr3 O39 178.5(3) . .
F11 Cr3 O41 89.5(3) . .
F11 Cr3 O42 91.9(3) . .
F11 Cr3 O44 91.4(3) . .
O39 Cr3 O41 91.4(4) . .
O39 Cr3 O44 87.7(4) . .
O41 Cr3 O44 178.3(4) . .
O42 Cr3 O39 86.9(3) . .
O42 Cr3 O41 90.2(4) . .
O42 Cr3 O44 91.2(4) . .
F9 Cr4 F10 88.5(2) . .
F9 Cr4 O35 92.0(3) . .
F9 Cr4 O37 90.7(3) . .
F9 Cr4 O38 179.0(3) . .
F9 Cr4 O40 90.4(3) . .
F10 Cr4 O35 178.1(3) . .
F10 Cr4 O37 91.0(3) . .
F10 Cr4 O38 91.2(3) . .
O35 Cr4 O37 90.8(3) . .
O38 Cr4 O35 88.3(4) . .
O38 Cr4 O37 88.3(4) . .
O40 Cr4 F10 91.5(3) . .
O40 Cr4 O35 86.7(4) . .
O40 Cr4 O37 177.3(4) . .
O40 Cr4 O38 90.6(4) . .
F9 Cr5 O34 91.5(3) . .
F9 Cr5 O36 90.7(3) . .
F9 Cr5 O63 179.1(4) . .
F9 Cr5 O65 90.3(3) . .
F16 Cr5 F9 88.3(2) . .
F16 Cr5 O34 179.0(4) . .
F16 Cr5 O36 90.2(3) . .
F16 Cr5 O63 91.3(3) . .
F16 Cr5 O65 92.6(3) . .
O34 Cr5 O36 90.7(4) . .
O34 Cr5 O63 89.0(4) . .
O34 Cr5 O65 86.4(4) . .
O36 Cr5 O63 88.6(4) . .
O65 Cr5 O36 177.1(4) . .
O65 Cr5 O63 90.5(4) . .
F15 Cr6 O62 178.7(3) . .
F15 Cr6 O64 90.3(3) . .
F16 Cr6 F15 88.9(2) . .
F16 Cr6 O59 178.5(4) . .
F16 Cr6 O61 88.8(3) . .
F16 Cr6 O62 92.3(3) . .
F16 Cr6 O64 90.6(3) . .
O59 Cr6 F15 90.9(3) . .
O59 Cr6 O62 87.9(3) . .
O59 Cr6 O64 87.9(4) . .
O61 Cr6 F15 91.3(3) . .
O61 Cr6 O59 92.7(4) . .
O61 Cr6 O62 88.4(4) . .
O61 Cr6 O64 178.3(4) . .
O64 Cr6 O62 90.0(4) . .
F14 Cr7 O55 92.7(3) . .
F14 Cr7 O57 89.7(3) . .
F14 Cr7 O60 89.3(3) . .
F15 Cr7 F14 88.8(2) . .
F15 Cr7 O55 178.2(3) . .
F15 Cr7 O57 90.1(3) . .
F15 Cr7 O58 91.3(3) . .
F15 Cr7 O60 91.7(3) . .
O55 Cr7 O57 90.9(3) . .
O58 Cr7 F14 177.3(3) . .
O58 Cr7 O55 87.2(3) . .
O58 Cr7 O57 87.6(3) . .
O58 Cr7 O60 93.4(3) . .
O60 Cr7 O55 87.3(4) . .
O60 Cr7 O57 177.9(3) . .
F13 Cr8 F14 89.2(2) . .
F13 Cr8 O51 92.4(3) . .
F13 Cr8 O53 91.2(3) . .
F13 Cr8 O54 179.0(3) . .
F13 Cr8 O56 89.7(3) . .
F14 Cr8 O51 178.0(3) . .
F14 Cr8 O53 90.3(3) . .
F14 Cr8 O54 90.6(3) . .
F14 Cr8 O56 91.5(3) . .
O51 Cr8 O53 90.7(3) . .
O51 Cr8 O54 87.8(3) . .
O51 Cr8 O56 87.4(3) . .
O54 Cr8 O53 87.8(4) . .
O54 Cr8 O56 91.3(3) . .
O56 Cr8 O53 178.0(3) . .
Cr4 F9 Cr5 123.8(3) . .
Cr4 F10 Cr3 122.9(3) . .
Cr3 F11 Cr2 122.1(3) . .
Cr1 F12 Cr2 123.0(3) . .
Cr8 F13 Cr1 124.2(3) . .
Cr8 F14 Cr7 123.3(3) . .
Cr7 F15 Cr6 123.5(3) . .
Cr5 F16 Cr6 122.7(3) . .
C85 O34 Cr5 135.6(8) . .
C85 O35 Cr4 134.8(8) . .
C90 O36 Cr5 135.6(8) . .
C90 O37 Cr4 132.9(8) . .
C100 O38 Cr4 131.8(9) . .
C100 O39 Cr3 135.1(8) . .
C95 O40 Cr4 138.9(8) . .
C95 O41 Cr3 129.1(8) . .
C105 O42 Cr3 137.0(8) . .
C105 O43 Cr2 131.4(8) . .
C110 O44 Cr3 130.6(8) . .
C110 O45 Cr2 136.8(8) . .
C120 O46 Cr2 134.6(8) . .
C120 O47 Cr1 128.8(8) . .
C115 O48 Cr2 125.8(8) . .
C115 O49 Cr1 138.2(7) . .
C125 O50 Cr1 134.0(7) . .
C125 O51 Cr8 136.0(7) . .
C130 O52 Cr1 135.3(8) . .
C130 O53 Cr8 132.2(8) . .
C140 O54 Cr8 130.0(7) . .
C140 O55 Cr7 134.1(8) . .
C135 O56 Cr8 136.6(7) . .
C135 O57 Cr7 127.4(6) . .
C145 O58 Cr7 135.6(7) . .
C145 O59 Cr6 134.7(7) . .
C150 O60 Cr7 135.5(8) . .
C150 O61 Cr6 136.5(8) . .
C160 O62 Cr6 133.8(8) . .
C160 O63 Cr5 130.4(8) . .
C155 O64 Cr6 130.0(8) . .
C155 O65 Cr5 137.0(7) . .
O34 C85 O35 125.5(11) . .
O34 C85 C86 119.5(13) . .
O35 C85 C86 115.1(13) . .
C87 C86 C85 105.0(13) . .
C88 C86 C85 113.8(14) . .
C88 C86 C87 117.6(19) . .
C88 C86 C89 110.2(18) . .
C89 C86 C85 107.4(15) . .
C89 C86 C87 101.9(16) . .
O36 C90 C91 116.1(11) . .
O37 C90 O36 126.0(11) . .
O37 C90 C91 117.8(11) . .
C90 C91 C94 104.7(10) . .
C92 C91 C90 112.3(12) . .
C92 C91 C93 111.0(11) . .
C92 C91 C94 113.0(12) . .
C93 C91 C90 109.5(11) . .
C93 C91 C94 105.9(13) . .
O40 C95 O41 123.9(11) . .
O40 C95 C96 120.9(15) . .
O41 C95 C96 114.1(15) . .
C95 C96 C99 106.1(15) . .
C97 C96 C95 113.8(18) . .
C97 C96 C98 116.6(17) . .
C97 C96 C99 103.8(17) . .
C98 C96 C95 112.8(16) . .
C98 C96 C99 101.9(19) . .
O38 C100 O39 125.2(12) . .
O38 C100 C101 118.8(12) . .
O39 C100 C101 116.0(12) . .
C100 C101 C102 110.7(15) . .
C103 C101 C100 112.2(13) . .
C103 C101 C102 108.3(17) . .
C104 C101 C100 107.8(16) . .
C104 C101 C102 108.4(16) . .
C104 C101 C103 109.4(18) . .
O42 C105 C106 115.6(12) . .
O43 C105 O42 124.6(11) . .
O43 C105 C106 119.7(11) . .
C105 C106 C108 109.4(11) . .
C107 C106 C105 109.2(12) . .
C107 C106 C108 113.4(12) . .
C107 C106 C109 108.0(13) . .
C109 C106 C105 106.5(11) . .
C109 C106 C108 110.1(13) . .
O44 C110 O45 125.4(12) . .
O44 C110 C111 119.0(14) . .
O45 C110 C111 115.5(14) . .
C110 C111 C112 108.3(16) . .
C110 C111 C113 111.7(16) . .
C113 C111 C112 106.0(15) . .
C114 C111 C110 109.4(13) . .
C114 C111 C112 105.7(18) . .
C114 C111 C113 115.2(18) . .
O48 C115 C116 119.9(13) . .
O49 C115 O48 122.3(11) . .
O49 C115 C116 117.7(12) . .
C115 C116 C117 104.5(12) . .
C115 C116 C119 111.1(13) . .
C117 C116 C119 101.9(14) . .
C118 C116 C115 111.2(14) . .
C118 C116 C117 112.7(16) . .
C118 C116 C119 114.7(15) . .
O46 C120 O47 124.6(10) . .
O46 C120 C121 119.6(12) . .
O47 C120 C121 115.8(12) . .
C122 C121 C120 109.9(13) . .
C123 C121 C120 105.6(12) . .
C123 C121 C122 112.5(18) . .
C124 C121 C120 107.7(13) . .
C124 C121 C122 110.8(17) . .
C124 C121 C123 110.2(15) . .
O50 C125 O51 124.8(10) . .
O50 C125 C126 118.5(10) . .
O51 C125 C126 116.6(11) . .
C125 C126 C128 106.4(12) . .
C125 C126 C129 108.9(11) . .
C127 C126 C125 112.5(11) . .
C127 C126 C128 108.8(15) . .
C127 C126 C129 108.9(14) . .
C128 C126 C129 111.3(13) . .
O52 C130 O53 126.0(11) . .
O52 C130 C131 117.7(13) . .
O53 C130 C131 116.4(13) . .
C132 C131 C130 111.6(13) . .
C132 C131 C133 113.4(14) . .
C132 C131 C134 111.8(16) . .
C133 C131 C130 108.8(12) . .
C133 C131 C134 107.2(18) . .
C134 C131 C130 103.6(12) . .
O56 C135 O57 125.4(9) . .
O56 C135 C136 116.2(9) . .
O57 C135 C136 118.3(9) . .
C135 C136 C137 108.9(10) . .
C135 C136 C138 106.7(12) . .
C137 C136 C138 108.4(14) . .
C139 C136 C135 111.4(10) . .
C139 C136 C137 113.4(13) . .
C139 C136 C138 107.7(11) . .
O54 C140 O55 125.5(11) . .
O54 C140 C141 116.7(11) . .
O55 C140 C141 117.8(11) . .
C140 C141 C143 106.7(11) . .
C142 C141 C140 110.2(10) . .
C142 C141 C143 112.5(12) . .
C144 C141 C140 105.9(10) . .
C144 C141 C142 111.4(13) . .
C144 C141 C143 109.8(11) . .
O58 C145 O59 125.0(10) . .
O58 C145 C146 118.9(10) . .
O59 C145 C146 116.1(10) . .
C145 C146 C148 106.7(10) . .
C147 C146 C145 109.5(11) . .
C147 C146 C148 104.8(13) . .
C147 C146 C149 118.5(13) . .
C149 C146 C145 110.6(10) . .
C149 C146 C148 105.9(13) . .
O60 C150 C151 119.1(14) . .
O61 C150 O60 123.4(11) . .
O61 C150 C151 117.4(13) . .
C150 C151 C153 107.4(15) . .
C152 C151 C150 107.0(12) . .
C152 C151 C153 109.6(17) . .
C152 C151 C154 117.1(16) . .
C154 C151 C150 111.4(14) . .
C154 C151 C153 104.0(14) . .
O64 C155 O65 124.2(11) . .
O64 C155 C156 120.4(11) . .
O65 C155 C156 115.4(10) . .
C155 C156 C157 111.0(12) . .
C155 C156 C159 107.7(14) . .
C157 C156 C159 106.4(10) . .
C158 C156 C155 112.1(11) . .
C158 C156 C157 112.6(10) . .
C158 C156 C159 106.8(11) . .
O62 C160 C161 117.6(13) . .
O63 C160 O62 127.0(11) . .
O63 C160 C161 115.3(13) . .
C160 C161 C163 103.2(15) . .
C162 C161 C160 111.7(14) . .
C162 C161 C163 107(2) . .
C164 C161 C160 113.5(16) . .
C164 C161 C162 117.1(19) . .
C164 C161 C163 102.8(19) . .
O67 Cu1 O66 86.7(4) . .
O67 Cu1 O68 88.4(3) . .
O67 Cu1 O69 86.1(4) . .
O67 Cu1 N1 178.9(5) . .
O67 Cu1 N3 93.5(4) . .
O68 Cu1 O66 85.1(4) . .
O68 Cu1 O69 87.5(3) . .
O68 Cu1 N3 178.1(4) . .
O69 Cu1 O66 169.8(3) . .
N1 Cu1 O66 94.5(4) . .
N1 Cu1 O68 91.9(4) . .
N1 Cu1 O69 92.8(4) . .
N1 Cu1 N3 86.3(4) . .
N3 Cu1 O66 95.1(4) . .
N3 Cu1 O69 92.5(4) . .
C230 O66 Cu1 120.0(9) . .
C228 O67 Cu1 126.5(9) . .
C225 O68 Cu1 123.4(8) . .
C223 O69 Cu1 118.4(9) . .
C192 N1 Cu1 123.1(9) . .
C192 N1 C196 115.8(11) . .
C196 N1 Cu1 120.4(9) . .
C213 N2 C214 123.0(12) . .
C165 N3 Cu1 116.7(8) . .
C169 N3 Cu1 123.6(9) . .
C169 N3 C165 117.9(11) . .
N3 C165 C166 122.6(13) . .
C167 C166 C165 118.3(12) . .
C166 C167 C168 117.5(11) . .
C166 C167 C170 121.4(12) . .
C168 C167 C170 121.0(12) . .
C169 C168 C167 116.3(12) . .
N3 C169 C168 127.3(13) . .
C171 C170 C167 120.6(11) . .
C175 C170 C167 122.1(11) . .
C175 C170 C171 117.1(11) . .
C172 C171 C170 119.9(13) . .
C173 C172 C171 122.6(14) . .
C172 C173 C174 117.9(11) . .
C172 C173 C176 120.6(11) . .
C174 C173 C176 121.4(10) . .
C173 C174 C175 120.8(12) . .
C170 C175 C174 121.3(12) . .
C177 C176 C173 118.8(10) . .
C181 C176 C173 122.0(10) . .
C181 C176 C177 119.0(10) . .
C176 C177 C178 118.9(13) . .
C179 C178 C177 121.5(13) . .
C178 C179 C182 125(2) . .
C178 C179 C183 121.1(14) . .
C180 C179 C178 118.8(12) . .
C180 C179 C182 113(2) . .
C180 C179 C183 114.4(14) . .
C179 C180 C181 120.8(13) . .
C176 C181 C180 120.5(12) . .
C185 C184 N5 80.7(15) . .
C185 C184 N4 113.6(16) . .
C184 C185 C186 97.8(13) . .
C187 C186 C185 122.8(13) . .
C187 C186 C191 115.6(12) . .
C191 C186 C185 120.7(13) . .
C186 C187 C188 120.9(13) . .
C189 C188 C187 118.7(14) . .
C190 C189 C188 122.5(12) . .
C189 C190 C191 118.5(13) . .
C190 C191 C186 123.4(13) . .
N1 C192 C193 127.6(13) . .
C192 C193 C194 117.4(13) . .
C193 C194 C197 121.1(13) . .
C195 C194 C193 116.7(12) . .
C195 C194 C197 122.2(12) . .
C196 C195 C194 120.4(13) . .
N1 C196 C195 122.0(13) . .
C198 C197 C194 122.3(13) . .
C198 C197 C202 117.7(13) . .
C202 C197 C194 120.0(13) . .
C197 C198 C199 123.6(14) . .
C200 C199 C198 118.5(14) . .
C199 C200 C203 120.7(14) . .
C201 C200 C199 117.6(13) . .
C201 C200 C203 121.4(13) . .
C202 C201 C200 124.0(14) . .
C201 C202 C197 118.2(14) . .
C200 C203 C212 124.9(17) . .
C204 C203 C200 120.0(15) . .
C204 C203 C207 120.9(16) . .
C207 C203 C200 119.1(13) . .
C208 C203 C200 122.7(16) . .
C208 C203 C212 112.0(19) . .
C205 C210 C213 132.3(13) . .
C206 C210 C213 115.3(13) . .
C206 C210 C205 112.4(14) . .
C209 C210 C213 116.3(17) . .
C209 C210 C211 125(2) . .
C211 C210 C213 119.1(17) . .
N2 C213 C210 117.3(13) . .
C215 C214 N2 110.7(12) . .
C214 C215 C216 103.9(12) . .
C217 C216 C215 126.0(13) . .
C217 C216 C221 114.0(13) . .
C221 C216 C215 120.0(13) . .
C218 C217 C216 121.5(16) . .
C217 C218 C219 120.9(17) . .
C220 C219 C218 119.3(17) . .
C221 C220 C219 118.4(19) . .
C220 C221 C216 125.7(17) . .
F26 C222 C223 115.8(17) . .
F27 C222 F26 106.6(15) . .
F27 C222 F28 105.9(17) . .
F27 C222 C223 114.2(15) . .
F28 C222 F26 101.2(14) . .
F28 C222 C223 111.9(13) . .
O69 C223 C222 116.9(14) . .
O69 C223 C224 128.4(13) . .
C224 C223 C222 114.5(14) . .
C225 C224 C223 123.2(12) . .
O68 C225 C224 129.4(12) . .
O68 C225 C226 111.1(13) . .
C224 C225 C226 119.4(12) . .
F23 C226 F25 102.1(14) . .
F23 C226 C225 113.9(13) . .
F24 C226 F23 109.4(16) . .
F24 C226 F25 102.6(13) . .
F24 C226 C225 114.7(13) . .
F25 C226 C225 112.8(14) . .
F20 C227 F22 105.2(13) . .
F20 C227 C228 116.1(16) . .
F21 C227 F20 107.7(14) . .
F21 C227 F22 103.4(16) . .
F21 C227 C228 112.4(13) . .
F22 C227 C228 111.1(13) . .
O67 C228 C227 114.7(14) . .
O67 C228 C229 128.5(13) . .
C229 C228 C227 116.9(14) . .
C230 C229 C228 119.9(14) . .
O66 C230 C229 129.8(14) . .
O66 C230 C231 116.2(16) . .
C229 C230 C231 113.9(17) . .
F17 C231 C230 108.1(18) . .
F18 C231 F17 102(2) . .
F18 C231 F19 113(2) . .
F18 C231 C230 113.9(18) . .
F19 C231 F17 99.5(18) . .
F19 C231 C230 118(2) . .
C182 N5 C184 98.7(15) . .
N5 C182 C179 115.2(19) . .
C203 C204 C205 122(2) . .
C204 C205 C210 122.2(19) . .
C207 C206 C210 124.2(17) . .
C206 C207 C203 118.2(17) . .
C183 N4 C184 109.1(16) . .
N4 C183 C179 102.8(16) . .
C203 C208 C209 122(3) . .
C210 C209 C208 118(3) . .
C212 C211 C210 119(3) . .
C211 C212 C203 123(3) . .
O75 C239 C238 92(3) . .
O75 C239 C240 131(3) . .
C238 C239 C240 131(2) . .
O76 C233 C232 113(3) . .
O76 C233 C234 130(3) . .
C232 C233 C234 116(3) . .
O72 C236 C235 106(3) . .
O72 C236 C237 119(3) . .
C237 C236 C235 134(3) . .
O71 C242 C241 107(3) . .
O71 C242 C1B 125(3) . .
C241 C242 C1B 128(3) . .
C1A C245 C246 106.8(16) . .
O244 C245 C1A 125.2(17) . .
O244 C245 C246 126.6(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr9 F2 1.928(5) .
Cr9 F3 1.926(5) .
Cr9 O7 1.945(7) .
Cr9 O9 1.937(9) .
Cr9 O10 1.943(7) .
Cr9 O12 1.973(7) .
Cr10 F1 1.933(5) .
Cr10 F2 1.936(5) .
Cr10 O5 1.926(9) .
Cr10 O6 1.934(7) .
Cr10 O8 1.944(9) .
Cr10 O2 1.99(2) .
Cr10 O3 1.93(2) .
Cr11 F1 1.934(5) .
Cr11 F8 1.912(5) .
Cr11 O1 1.928(6) .
Cr11 O4 1.964(7) .
Cr11 O31 1.941(7) .
Cr11 O33 1.955(7) .
Cr12 F7 1.917(5) .
Cr12 F8 1.962(5) .
Cr12 O27 1.946(7) .
Cr12 O29 1.946(7) .
Cr12 O30 1.967(6) .
Cr12 O32 1.965(7) .
Cr13 F6 1.977(5) .
Cr13 F7 1.949(5) .
Cr13 O23 1.946(6) .
Cr13 O25 1.978(7) .
Cr13 O26 1.967(6) .
Cr13 O28 1.982(7) .
Cr14 F5 1.960(5) .
Cr14 F6 1.933(5) .
Cr14 O19 1.964(6) .
Cr14 O21 1.974(6) .
Cr14 O22 1.945(7) .
Cr14 O24 1.948(7) .
Cr15 F4 1.927(5) .
Cr15 F5 1.918(5) .
Cr15 O15 1.950(6) .
Cr15 O17 1.945(8) .
Cr15 O18 1.935(6) .
Cr15 O20 1.949(7) .
Cr16 F3 1.930(5) .
Cr16 F4 1.923(5) .
Cr16 O11 1.954(7) .
Cr16 O13 1.955(7) .
Cr16 O14 1.953(6) .
Cr16 O16 1.961(8) .
O1 C1 1.262(12) .
O4 C6 1.271(12) .
O5 C6 1.251(12) .
O6 C16 1.249(13) .
O7 C16 1.235(12) .
O8 C11 1.251(14) .
O9 C11 1.255(14) .
O10 C21 1.251(12) .
O11 C21 1.251(12) .
O12 C26 1.257(12) .
O13 C26 1.264(12) .
O14 C36 1.244(11) .
O15 C36 1.242(11) .
O16 C31 1.260(12) .
O17 C31 1.267(13) .
O18 C41 1.265(12) .
O19 C41 1.260(11) .
O20 C46 1.241(11) .
O21 C46 1.276(11) .
O22 C60 1.286(11) .
O23 C60 1.257(11) .
O24 C51 1.256(11) .
O25 C51 1.263(11) .
O26 C65 1.259(11) .
O27 C65 1.251(11) .
O28 C70 1.242(11) .
O29 C70 1.297(11) .
O30 C80 1.251(12) .
O31 C80 1.248(12) .
O32 C75 1.283(11) .
O33 C75 1.255(12) .
C1 C2 1.509(14) .
C1 O2 1.265(14) .
C1 O3 1.287(16) .
C2 C3 1.53(2) .
C2 C4 1.503(17) .
C2 C5 1.51(2) .
C6 C7 1.490(16) .
C7 C8 1.557(19) .
C7 C9 1.50(2) .
C7 C10 1.503(17) .
C11 C12 1.529(19) .
C12 C13 1.49(2) .
C12 C14 1.45(3) .
C12 C15 1.49(3) .
C16 C17 1.542(14) .
C17 C18 1.39(2) .
C17 C19 1.58(2) .
C17 C20 1.512(17) .
C21 C22 1.552(14) .
C22 C23 1.489(17) .
C22 C24 1.471(19) .
C22 C25 1.532(17) .
C26 C27 1.522(15) .
C27 C28 1.512(16) .
C27 C29 1.559(15) .
C27 C30 1.539(15) .
C31 C32 1.465(16) .
C32 C33 1.516(18) .
C32 C34 1.597(18) .
C32 C35 1.540(19) .
C32 C33A 1.63(3) .
C32 C34A 1.58(3) .
C32 C35A 1.57(3) .
C36 C37 1.532(13) .
C37 C38 1.524(16) .
C37 C39 1.517(16) .
C37 C40 1.515(16) .
C41 C42 1.537(12) .
C42 C43 1.515(16) .
C42 C44 1.531(15) .
C42 C45 1.543(15) .
C46 C47 1.513(14) .
C47 C48 1.502(17) .
C47 C49 1.534(15) .
C47 C50 1.522(16) .
C51 C56 1.512(17) .
C51 C52 1.498(18) .
C60 C61 1.525(13) .
C61 C62 1.538(13) .
C61 C63 1.527(14) .
C61 C64 1.535(13) .
C65 C66 1.535(12) .
C66 C67 1.552(16) .
C66 C68 1.539(14) .
C66 C69 1.502(14) .
C70 C71 1.518(14) .
C71 C72 1.543(15) .
C71 C73 1.548(15) .
C71 C74 1.514(14) .
C75 C76 1.465(17) .
C76 C77 1.43(2) .
C76 C78 1.51(2) .
C76 C79 1.64(3) .
C80 C81 1.551(14) .
C81 C82 1.48(2) .
C81 C83 1.532(18) .
C81 C84 1.498(18) .
C56 C57 1.41(3) .
C56 C58 1.50(3) .
C56 C59 1.74(4) .
C52 C53 1.41(5) .
C52 C54 1.49(5) .
C52 C55 1.53(4) .
Cr1 F12 1.909(6) .
Cr1 F13 1.934(5) .
Cr1 O47 1.938(8) .
Cr1 O49 1.948(8) .
Cr1 O50 1.938(8) .
Cr1 O52 1.949(9) .
Cr2 F11 1.952(6) .
Cr2 F12 1.942(6) .
Cr2 O43 1.938(8) .
Cr2 O45 1.941(8) .
Cr2 O46 1.968(8) .
Cr2 O48 1.971(8) .
Cr3 F10 1.951(6) .
Cr3 F11 1.931(6) .
Cr3 O39 1.959(8) .
Cr3 O41 1.971(9) .
Cr3 O42 1.953(9) .
Cr3 O44 1.976(9) .
Cr4 F9 1.919(6) .
Cr4 F10 1.929(6) .
Cr4 O35 1.953(8) .
Cr4 O37 1.958(8) .
Cr4 O38 1.946(8) .
Cr4 O40 1.924(9) .
Cr5 F9 1.935(6) .
Cr5 F16 1.921(6) .
Cr5 O34 1.942(9) .
Cr5 O36 1.948(9) .
Cr5 O63 1.950(9) .
Cr5 O65 1.944(9) .
Cr6 F15 1.960(5) .
Cr6 F16 1.945(6) .
Cr6 O59 1.951(8) .
Cr6 O61 1.946(9) .
Cr6 O62 1.973(8) .
Cr6 O64 1.966(8) .
Cr7 F14 1.947(6) .
Cr7 F15 1.920(5) .
Cr7 O55 1.951(7) .
Cr7 O57 1.968(7) .
Cr7 O58 1.941(7) .
Cr7 O60 1.949(8) .
Cr8 F13 1.909(5) .
Cr8 F14 1.924(5) .
Cr8 O51 1.933(7) .
Cr8 O53 1.968(8) .
Cr8 O54 1.935(7) .
Cr8 O56 1.943(7) .
O34 C85 1.203(15) .
O35 C85 1.253(14) .
O36 C90 1.227(14) .
O37 C90 1.227(13) .
O38 C100 1.239(14) .
O39 C100 1.279(15) .
O40 C95 1.262(16) .
O41 C95 1.283(17) .
O42 C105 1.273(14) .
O43 C105 1.246(15) .
O44 C110 1.244(15) .
O45 C110 1.252(15) .
O46 C120 1.249(14) .
O47 C120 1.276(15) .
O48 C115 1.284(14) .
O49 C115 1.267(15) .
O50 C125 1.251(13) .
O51 C125 1.258(13) .
O52 C130 1.242(15) .
O53 C130 1.253(14) .
O54 C140 1.248(14) .
O55 C140 1.286(14) .
O56 C135 1.267(12) .
O57 C135 1.281(12) .
O58 C145 1.247(12) .
O59 C145 1.264(13) .
O60 C150 1.281(15) .
O61 C150 1.255(16) .
O62 C160 1.249(14) .
O63 C160 1.238(14) .
O64 C155 1.257(13) .
O65 C155 1.261(14) .
C85 C86 1.562(17) .
C86 C87 1.52(2) .
C86 C88 1.39(2) .
C86 C89 1.51(3) .
C90 C91 1.564(15) .
C91 C92 1.465(19) .
C91 C93 1.524(19) .
C91 C94 1.582(18) .
C95 C96 1.477(19) .
C96 C97 1.43(3) .
C96 C98 1.46(3) .
C96 C99 1.66(3) .
C100 C101 1.502(19) .
C101 C102 1.55(3) .
C101 C103 1.47(2) .
C101 C104 1.41(3) .
C105 C106 1.523(17) .
C106 C107 1.50(2) .
C106 C108 1.561(19) .
C106 C109 1.518(19) .
C110 C111 1.53(2) .
C111 C112 1.54(3) .
C111 C113 1.53(2) .
C111 C114 1.48(2) .
C115 C116 1.506(17) .
C116 C117 1.52(2) .
C116 C118 1.39(2) .
C116 C119 1.55(2) .
C120 C121 1.530(17) .
C121 C122 1.53(2) .
C121 C123 1.52(2) .
C121 C124 1.50(2) .
C125 C126 1.512(16) .
C126 C127 1.482(19) .
C126 C128 1.55(2) .
C126 C129 1.55(2) .
C130 C131 1.564(17) .
C131 C132 1.46(2) .
C131 C133 1.51(2) .
C131 C134 1.54(2) .
C135 C136 1.515(15) .
C136 C137 1.521(18) .
C136 C138 1.55(2) .
C136 C139 1.489(17) .
C140 C141 1.542(17) .
C141 C142 1.527(18) .
C141 C143 1.548(17) .
C141 C144 1.524(19) .
C145 C146 1.527(14) .
C146 C147 1.432(19) .
C146 C148 1.54(2) .
C146 C149 1.517(19) .
C150 C151 1.507(18) .
C151 C152 1.482(11) .
C151 C153 1.537(13) .
C151 C154 1.485(12) .
C155 C156 1.505(17) .
C156 C157 1.506(15) .
C156 C158 1.500(15) .
C156 C159 1.567(16) .
C160 C161 1.555(17) .
C161 C162 1.45(2) .
C161 C163 1.56(3) .
C161 C164 1.43(3) .
Cu1 O66 2.220(10) .
Cu1 O67 1.977(9) .
Cu1 O68 2.008(8) .
Cu1 O69 2.198(10) .
Cu1 N1 1.992(10) .
Cu1 N3 2.029(10) .
F17 C231 1.41(3) .
F18 C231 1.26(2) .
F19 C231 1.29(2) .
F20 C227 1.312(18) .
F21 C227 1.308(17) .
F22 C227 1.359(19) .
F23 C226 1.287(18) .
F24 C226 1.280(16) .
F25 C226 1.365(18) .
F26 C222 1.381(19) .
F27 C222 1.30(2) .
F28 C222 1.349(17) .
O66 C230 1.248(17) .
O67 C228 1.267(16) .
O68 C225 1.279(15) .
O69 C223 1.248(16) .
N1 C192 1.291(15) .
N1 C196 1.382(15) .
N2 C213 1.403(13) .
N2 C214 1.494(12) .
N3 C165 1.318(16) .
N3 C169 1.313(15) .
C165 C166 1.418(17) .
C166 C167 1.415(18) .
C167 C168 1.439(17) .
C167 C170 1.494(15) .
C168 C169 1.359(16) .
C170 C171 1.402(18) .
C170 C175 1.378(16) .
C171 C172 1.388(19) .
C172 C173 1.337(17) .
C173 C174 1.385(17) .
C173 C176 1.491(14) .
C174 C175 1.386(15) .
C176 C177 1.391(17) .
C176 C181 1.340(16) .
C177 C178 1.412(17) .
C178 C179 1.362(18) .
C179 C180 1.335(18) .
C179 C182 1.536(16) .
C179 C183 1.569(16) .
C180 C181 1.431(18) .
C184 C185 1.501(14) .
C184 N5 1.600(16) .
C184 N4 1.579(16) .
C185 C186 1.605(14) .
C186 C187 1.381(18) .
C186 C191 1.392(18) .
C187 C188 1.382(18) .
C188 C189 1.37(2) .
C189 C190 1.31(2) .
C190 C191 1.354(17) .
C192 C193 1.380(17) .
C193 C194 1.413(18) .
C194 C195 1.401(18) .
C194 C197 1.458(17) .
C195 C196 1.386(17) .
C197 C198 1.358(19) .
C197 C202 1.442(18) .
C198 C199 1.404(19) .
C199 C200 1.399(19) .
C200 C201 1.39(2) .
C200 C203 1.456(17) .
C201 C202 1.369(19) .
C203 C204 1.29(2) .
C203 C207 1.40(2) .
C203 C208 1.43(3) .
C203 C212 1.46(3) .
C210 C213 1.523(17) .
C210 C205 1.45(2) .
C210 C206 1.40(2) .
C210 C209 1.28(3) .
C210 C211 1.36(3) .
C214 C215 1.445(12) .
C215 C216 1.504(13) .
C216 C217 1.395(19) .
C216 C221 1.402(18) .
C217 C218 1.35(2) .
C218 C219 1.39(3) .
C219 C220 1.37(3) .
C220 C221 1.31(2) .
C222 C223 1.46(2) .
C223 C224 1.414(18) .
C224 C225 1.367(18) .
C225 C226 1.516(19) .
C227 C228 1.48(2) .
C228 C229 1.44(2) .
C229 C230 1.43(2) .
C230 C231 1.48(2) .
N5 C182 1.526(16) .
C204 C205 1.34(3) .
C206 C207 1.35(2) .
N4 C183 1.529(16) .
C208 C209 1.43(4) .
C211 C212 1.33(4) .
O75 C239 1.411(19) .
C238 C239 1.420(17) .
C239 C240 1.421(17) .
O76 C233 1.424(19) .
C232 C233 1.425(19) .
C233 C234 1.430(19) .
O72 C236 1.428(19) .
C235 C236 1.441(18) .
C236 C237 1.431(18) .
O71 C242 1.423(19) .
C241 C242 1.438(19) .
C242 C1B 1.442(19) .
C1A C245 1.469(17) .
O244 C245 1.276(18) .
C245 C246 1.471(17) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cr9 O7 C16 O6 3.3(19) . . . .
Cr9 O7 C16 C17 180(100) . . . .
Cr9 O9 C11 O8 4.4(19) . . . .
Cr9 O9 C11 C12 -173.7(11) . . . .
Cr9 O10 C21 O11 19(2) . . . .
Cr9 O10 C21 C22 -163.4(9) . . . .
Cr9 O12 C26 O13 27.1(14) . . . .
Cr9 O12 C26 C27 -152.5(7) . . . .
Cr10 O5 C6 O4 -7.9(17) . . . .
Cr10 O5 C6 C7 171.9(8) . . . .
Cr10 O6 C16 O7 -5(2) . . . .
Cr10 O6 C16 C17 177.9(10) . . . .
Cr10 O8 C11 O9 -8.4(19) . . . .
Cr10 O8 C11 C12 169.7(11) . . . .
Cr11 O1 C1 C2 -174.8(9) . . . .
Cr11 O1 C1 O2 -9(2) . . . .
Cr11 O1 C1 O3 24(2) . . . .
Cr11 O4 C6 O5 10.8(15) . . . .
Cr11 O4 C6 C7 -169.1(7) . . . .
Cr11 O31 C80 O30 -9.1(17) . . . .
Cr11 O31 C80 C81 171.9(7) . . . .
Cr11 O33 C75 O32 0.7(16) . . . .
Cr11 O33 C75 C76 -179.8(11) . . . .
Cr12 O27 C65 O26 18.9(15) . . . .
Cr12 O27 C65 C66 -160.4(7) . . . .
Cr12 O29 C70 O28 14.5(14) . . . .
Cr12 O29 C70 C71 -165.7(6) . . . .
Cr12 O30 C80 O31 -20.5(17) . . . .
Cr12 O30 C80 C81 158.6(8) . . . .
Cr12 O32 C75 O33 -21.9(14) . . . .
Cr12 O32 C75 C76 158.6(11) . . . .
Cr13 O23 C60 O22 16.8(15) . . . .
Cr13 O23 C60 C61 -162.9(7) . . . .
Cr13 O25 C51 O24 12.1(14) . . . .
Cr13 O25 C51 C56 -156.9(15) . . . .
Cr13 O25 C51 C52 177.8(18) . . . .
Cr13 O26 C65 O27 0.9(17) . . . .
Cr13 O26 C65 C66 -180(100) . . . .
Cr13 O28 C70 O29 10.3(14) . . . .
Cr13 O28 C70 C71 -169.5(6) . . . .
Cr14 O19 C41 O18 -27.8(15) . . . .
Cr14 O19 C41 C42 156.6(7) . . . .
Cr14 O21 C46 O20 -24.6(12) . . . .
Cr14 O21 C46 C47 154.1(7) . . . .
Cr14 O22 C60 O23 7.2(14) . . . .
Cr14 O22 C60 C61 -173.1(6) . . . .
Cr14 O24 C51 O25 7.5(16) . . . .
Cr14 O24 C51 C56 176.9(14) . . . .
Cr14 O24 C51 C52 -158(2) . . . .
Cr15 O15 C36 O14 8.7(16) . . . .
Cr15 O15 C36 C37 -174.0(7) . . . .
Cr15 O17 C31 O16 12.2(16) . . . .
Cr15 O17 C31 C32 -164.9(8) . . . .
Cr15 O18 C41 O19 -5.2(15) . . . .
Cr15 O18 C41 C42 170.6(7) . . . .
Cr15 O20 C46 O21 -3.8(14) . . . .
Cr15 O20 C46 C47 177.5(7) . . . .
Cr16 O11 C21 O10 1.2(19) . . . .
Cr16 O11 C21 C22 -176.8(8) . . . .
Cr16 O13 C26 O12 -9.3(16) . . . .
Cr16 O13 C26 C27 170.3(7) . . . .
Cr16 O14 C36 O15 -10.5(16) . . . .
Cr16 O14 C36 C37 172.2(7) . . . .
Cr16 O16 C31 O17 -14.8(15) . . . .
Cr16 O16 C31 C32 162.3(8) . . . .
O1 C1 C2 C3 -85.4(16) . . . .
O1 C1 C2 C4 155.7(11) . . . .
O1 C1 C2 C5 34.1(17) . . . .
O1 C1 O2 Cr10 31(3) . . . .
O1 C1 O3 Cr10 -41(4) . . . .
O4 C6 C7 C8 114.9(13) . . . .
O4 C6 C7 C9 -127.0(16) . . . .
O4 C6 C7 C10 -4.9(15) . . . .
O5 C6 C7 C8 -64.9(15) . . . .
O5 C6 C7 C9 53.2(18) . . . .
O5 C6 C7 C10 175.2(10) . . . .
O6 C16 C17 C18 -49.8(19) . . . .
O6 C16 C17 C19 68.9(15) . . . .
O6 C16 C17 C20 -178.3(12) . . . .
O7 C16 C17 C18 133.3(15) . . . .
O7 C16 C17 C19 -108.1(13) . . . .
O7 C16 C17 C20 4.7(18) . . . .
O8 C11 C12 C13 149.4(15) . . . .
O8 C11 C12 C14 30(2) . . . .
O8 C11 C12 C15 -92(2) . . . .
O9 C11 C12 C13 -32(2) . . . .
O9 C11 C12 C14 -151.5(17) . . . .
O9 C11 C12 C15 86.5(19) . . . .
O10 C21 C22 C23 55.2(16) . . . .
O10 C21 C22 C24 -66.7(14) . . . .
O10 C21 C22 C25 171.1(12) . . . .
O11 C21 C22 C23 -126.7(12) . . . .
O11 C21 C22 C24 111.5(13) . . . .
O11 C21 C22 C25 -10.8(16) . . . .
O12 C26 C27 C28 -11.3(14) . . . .
O12 C26 C27 C29 107.7(11) . . . .
O12 C26 C27 C30 -137.4(10) . . . .
O13 C26 C27 C28 169.0(9) . . . .
O13 C26 C27 C29 -71.9(11) . . . .
O13 C26 C27 C30 43.0(13) . . . .
O14 C36 C37 C38 -57.2(13) . . . .
O14 C36 C37 C39 62.1(12) . . . .
O14 C36 C37 C40 -177.9(10) . . . .
O15 C36 C37 C38 125.3(12) . . . .
O15 C36 C37 C39 -115.4(11) . . . .
O15 C36 C37 C40 4.5(14) . . . .
O16 C31 C32 C33 8.5(17) . . . .
O16 C31 C32 C34 -108.5(13) . . . .
O16 C31 C32 C35 140.0(12) . . . .
O16 C31 C32 C33A 49.9(16) . . . .
O16 C31 C32 C34A -62(2) . . . .
O16 C31 C32 C35A 162.8(17) . . . .
O17 C31 C32 C33 -174.1(13) . . . .
O17 C31 C32 C34 68.8(13) . . . .
O17 C31 C32 C35 -42.7(15) . . . .
O17 C31 C32 C33A -132.8(16) . . . .
O17 C31 C32 C34A 115.2(18) . . . .
O17 C31 C32 C35A -20(2) . . . .
O18 C41 C42 C43 50.5(12) . . . .
O18 C41 C42 C44 -69.7(12) . . . .
O18 C41 C42 C45 169.9(10) . . . .
O19 C41 C42 C43 -133.4(10) . . . .
O19 C41 C42 C44 106.4(10) . . . .
O19 C41 C42 C45 -14.1(14) . . . .
O20 C46 C47 C48 -62.2(13) . . . .
O20 C46 C47 C49 55.6(13) . . . .
O20 C46 C47 C50 176.0(9) . . . .
O21 C46 C47 C48 119.0(11) . . . .
O21 C46 C47 C49 -123.2(11) . . . .
O21 C46 C47 C50 -2.8(13) . . . .
O22 C60 C61 C62 58.2(11) . . . .
O22 C60 C61 C63 -61.1(11) . . . .
O22 C60 C61 C64 177.1(8) . . . .
O23 C60 C61 C62 -122.1(9) . . . .
O23 C60 C61 C63 118.6(10) . . . .
O23 C60 C61 C64 -3.2(12) . . . .
O24 C51 C56 C57 -175(2) . . . .
O24 C51 C56 C58 43(3) . . . .
O24 C51 C56 C59 -62.7(19) . . . .
O24 C51 C52 C53 -67(3) . . . .
O24 C51 C52 C54 169.4(19) . . . .
O24 C51 C52 C55 52(4) . . . .
O25 C51 C56 C57 -4(3) . . . .
O25 C51 C56 C58 -147.2(19) . . . .
O25 C51 C56 C59 107.5(18) . . . .
O25 C51 C52 C53 126(2) . . . .
O25 C51 C52 C54 2(3) . . . .
O25 C51 C52 C55 -115(3) . . . .
O26 C65 C66 C67 -66.8(11) . . . .
O26 C65 C66 C68 173.7(9) . . . .
O26 C65 C66 C69 49.6(13) . . . .
O27 C65 C66 C67 112.5(10) . . . .
O27 C65 C66 C68 -6.9(13) . . . .
O27 C65 C66 C69 -131.0(10) . . . .
O28 C70 C71 C72 125.2(10) . . . .
O28 C70 C71 C73 -116.7(10) . . . .
O28 C70 C71 C74 4.8(13) . . . .
O29 C70 C71 C72 -54.6(11) . . . .
O29 C70 C71 C73 63.5(10) . . . .
O29 C70 C71 C74 -175.1(8) . . . .
O30 C80 C81 C82 -117.4(13) . . . .
O30 C80 C81 C83 123.7(12) . . . .
O30 C80 C81 C84 -2.8(16) . . . .
O31 C80 C81 C82 61.7(14) . . . .
O31 C80 C81 C83 -57.1(14) . . . .
O31 C80 C81 C84 176.3(12) . . . .
O32 C75 C76 C77 147.3(15) . . . .
O32 C75 C76 C78 12(2) . . . .
O32 C75 C76 C79 -104.1(13) . . . .
O33 C75 C76 C77 -32(2) . . . .
O33 C75 C76 C78 -167.4(15) . . . .
O33 C75 C76 C79 76.3(15) . . . .
C2 C1 O2 Cr10 -163.6(16) . . . .
C2 C1 O3 Cr10 158(2) . . . .
O2 C1 C2 C3 108(2) . . . .
O2 C1 C2 C4 -11(2) . . . .
O2 C1 C2 C5 -132.7(19) . . . .
O3 C1 C2 C3 75(2) . . . .
O3 C1 C2 C4 -44(2) . . . .
O3 C1 C2 C5 -165(2) . . . .
Cr1 O47 C120 O46 13(2) . . . .
Cr1 O47 C120 C121 -166.8(10) . . . .
Cr1 O49 C115 O48 -3(2) . . . .
Cr1 O49 C115 C116 174.2(9) . . . .
Cr1 O50 C125 O51 -7.9(19) . . . .
Cr1 O50 C125 C126 173.9(10) . . . .
Cr1 O52 C130 O53 -13.5(19) . . . .
Cr1 O52 C130 C131 167.2(8) . . . .
Cr2 O43 C105 O42 -17(2) . . . .
Cr2 O43 C105 C106 164.9(9) . . . .
Cr2 O45 C110 O44 -2(2) . . . .
Cr2 O45 C110 C111 175.0(11) . . . .
Cr2 O46 C120 O47 24(2) . . . .
Cr2 O46 C120 C121 -155.6(10) . . . .
Cr2 O48 C115 O49 36.0(16) . . . .
Cr2 O48 C115 C116 -140.9(10) . . . .
Cr3 O39 C100 O38 -7(3) . . . .
Cr3 O39 C100 C101 169.6(12) . . . .
Cr3 O41 C95 O40 -18(2) . . . .
Cr3 O41 C95 C96 150.7(12) . . . .
Cr3 O42 C105 O43 -2(2) . . . .
Cr3 O42 C105 C106 176.1(10) . . . .
Cr3 O44 C110 O45 -18(2) . . . .
Cr3 O44 C110 C111 164.5(11) . . . .
Cr4 O35 C85 O34 11(2) . . . .
Cr4 O35 C85 C86 -168.3(10) . . . .
Cr4 O37 C90 O36 18.4(18) . . . .
Cr4 O37 C90 C91 -159.5(7) . . . .
Cr4 O38 C100 O39 -18(2) . . . .
Cr4 O38 C100 C101 165.2(12) . . . .
Cr4 O40 C95 O41 -8(3) . . . .
Cr4 O40 C95 C96 -175.9(12) . . . .
Cr5 O34 C85 O35 -4(2) . . . .
Cr5 O34 C85 C86 174.7(11) . . . .
Cr5 O36 C90 O37 -12(2) . . . .
Cr5 O36 C90 C91 165.6(8) . . . .
Cr5 O63 C160 O62 10(2) . . . .
Cr5 O63 C160 C161 -169.9(12) . . . .
Cr5 O65 C155 O64 6(2) . . . .
Cr5 O65 C155 C156 -174.3(10) . . . .
Cr6 O59 C145 O58 8.3(17) . . . .
Cr6 O59 C145 C146 -169.6(8) . . . .
Cr6 O61 C150 O60 1(2) . . . .
Cr6 O61 C150 C151 -176.5(10) . . . .
Cr6 O62 C160 O63 18(2) . . . .
Cr6 O62 C160 C161 -162.6(12) . . . .
Cr6 O64 C155 O65 21.2(19) . . . .
Cr6 O64 C155 C156 -158.8(10) . . . .
Cr7 O55 C140 O54 -14(2) . . . .
Cr7 O55 C140 C141 164.2(9) . . . .
Cr7 O57 C135 O56 -20.7(15) . . . .
Cr7 O57 C135 C136 162.8(8) . . . .
Cr7 O58 C145 O59 -7.9(17) . . . .
Cr7 O58 C145 C146 169.9(8) . . . .
Cr7 O60 C150 O61 -2.2(19) . . . .
Cr7 O60 C150 C151 175.4(9) . . . .
Cr8 O51 C125 O50 9.0(19) . . . .
Cr8 O51 C125 C126 -172.8(9) . . . .
Cr8 O53 C130 O52 16.8(18) . . . .
Cr8 O53 C130 C131 -164.0(8) . . . .
Cr8 O54 C140 O55 -20(2) . . . .
Cr8 O54 C140 C141 162.1(9) . . . .
Cr8 O56 C135 O57 -10.8(16) . . . .
Cr8 O56 C135 C136 165.8(8) . . . .
O34 C85 C86 C87 -82.3(19) . . . .
O34 C85 C86 C88 148(2) . . . .
O34 C85 C86 C89 26(2) . . . .
O35 C85 C86 C87 97.0(16) . . . .
O35 C85 C86 C88 -33(2) . . . .
O35 C85 C86 C89 -155.1(15) . . . .
O36 C90 C91 C92 172.4(12) . . . .
O36 C90 C91 C93 48.6(15) . . . .
O36 C90 C91 C94 -64.6(15) . . . .
O37 C90 C91 C92 -9.5(16) . . . .
O37 C90 C91 C93 -133.3(12) . . . .
O37 C90 C91 C94 113.5(13) . . . .
O38 C100 C101 C102 126.0(16) . . . .
O38 C100 C101 C103 5(3) . . . .
O38 C100 C101 C104 -115.6(18) . . . .
O39 C100 C101 C102 -51(2) . . . .
O39 C100 C101 C103 -172.2(16) . . . .
O39 C100 C101 C104 67(2) . . . .
O40 C95 C96 C97 -143.1(18) . . . .
O40 C95 C96 C98 -7(3) . . . .
O40 C95 C96 C99 103(2) . . . .
O41 C95 C96 C97 48(2) . . . .
O41 C95 C96 C98 -176.0(17) . . . .
O41 C95 C96 C99 -65(2) . . . .
O42 C105 C106 C107 -62.6(16) . . . .
O42 C105 C106 C108 172.7(12) . . . .
O42 C105 C106 C109 53.7(17) . . . .
O43 C105 C106 C107 115.9(14) . . . .
O43 C105 C106 C108 -8.8(18) . . . .
O43 C105 C106 C109 -127.8(14) . . . .
O44 C110 C111 C112 120.3(17) . . . .
O44 C110 C111 C113 4(2) . . . .
O44 C110 C111 C114 -125.0(17) . . . .
O45 C110 C111 C112 -57.1(18) . . . .
O45 C110 C111 C113 -173.5(16) . . . .
O45 C110 C111 C114 58(2) . . . .
O46 C120 C121 C122 2(2) . . . .
O46 C120 C121 C123 -120.0(15) . . . .
O46 C120 C121 C124 122.3(15) . . . .
O47 C120 C121 C122 -178.5(17) . . . .
O47 C120 C121 C123 60.0(18) . . . .
O47 C120 C121 C124 -57.8(17) . . . .
O48 C115 C116 C117 79.3(16) . . . .
O48 C115 C116 C118 -43(2) . . . .
O48 C115 C116 C119 -171.5(13) . . . .
O49 C115 C116 C117 -97.7(15) . . . .
O49 C115 C116 C118 140.4(16) . . . .
O49 C115 C116 C119 11.5(19) . . . .
O50 C125 C126 C127 8(2) . . . .
O50 C125 C126 C128 -111.0(14) . . . .
O50 C125 C126 C129 128.9(13) . . . .
O51 C125 C126 C127 -170.4(14) . . . .
O51 C125 C126 C128 70.6(15) . . . .
O51 C125 C126 C129 -49.5(16) . . . .
O52 C130 C131 C132 163.8(12) . . . .
O52 C130 C131 C133 38.0(18) . . . .
O52 C130 C131 C134 -75.8(18) . . . .
O53 C130 C131 C132 -15.5(17) . . . .
O53 C130 C131 C133 -141.3(14) . . . .
O53 C130 C131 C134 104.8(18) . . . .
O54 C140 C141 C142 168.4(14) . . . .
O54 C140 C141 C143 45.9(16) . . . .
O54 C140 C141 C144 -71.1(15) . . . .
O55 C140 C141 C142 -10.1(19) . . . .
O55 C140 C141 C143 -132.6(13) . . . .
O55 C140 C141 C144 110.4(13) . . . .
O56 C135 C136 C137 45.6(16) . . . .
O56 C135 C136 C138 -71.3(13) . . . .
O56 C135 C136 C139 171.4(11) . . . .
O57 C135 C136 C137 -137.6(13) . . . .
O57 C135 C136 C138 105.6(12) . . . .
O57 C135 C136 C139 -11.7(16) . . . .
O58 C145 C146 C147 32.0(16) . . . .
O58 C145 C146 C148 -80.9(13) . . . .
O58 C145 C146 C149 164.3(12) . . . .
O59 C145 C146 C147 -150.0(13) . . . .
O59 C145 C146 C148 97.1(13) . . . .
O59 C145 C146 C149 -17.6(15) . . . .
O60 C150 C151 C152 -97.6(17) . . . .
O60 C150 C151 C153 144.8(14) . . . .
O60 C150 C151 C154 31.6(19) . . . .
O61 C150 C151 C152 80.1(19) . . . .
O61 C150 C151 C153 -37.5(18) . . . .
O61 C150 C151 C154 -150.8(14) . . . .
O62 C160 C161 C162 27(3) . . . .
O62 C160 C161 C163 -87.6(19) . . . .
O62 C160 C161 C164 162.0(19) . . . .
O63 C160 C161 C162 -153.4(19) . . . .
O63 C160 C161 C163 92(2) . . . .
O63 C160 C161 C164 -18(3) . . . .
O64 C155 C156 C157 127.6(13) . . . .
O64 C155 C156 C158 0.8(19) . . . .
O64 C155 C156 C159 -116.3(14) . . . .
O65 C155 C156 C157 -52.4(17) . . . .
O65 C155 C156 C158 -179.2(12) . . . .
O65 C155 C156 C159 63.6(15) . . . .
Cu1 O66 C230 C229 -16(2) . . . .
Cu1 O66 C230 C231 163.1(12) . . . .
Cu1 O67 C228 C227 -159.1(9) . . . .
Cu1 O67 C228 C229 20(2) . . . .
Cu1 O68 C225 C224 17(2) . . . .
Cu1 O68 C225 C226 -160.6(9) . . . .
Cu1 O69 C223 C222 160.5(11) . . . .
Cu1 O69 C223 C224 -24.1(19) . . . .
Cu1 N1 C192 C193 166.7(11) . . . .
Cu1 N1 C196 C195 -167.1(9) . . . .
Cu1 N3 C165 C166 164.4(10) . . . .
Cu1 N3 C169 C168 -164.4(10) . . . .
F20 C227 C228 O67 -178.0(12) . . . .
F20 C227 C228 C229 3(2) . . . .
F21 C227 C228 O67 57(2) . . . .
F21 C227 C228 C229 -122.0(17) . . . .
F22 C227 C228 O67 -57.9(17) . . . .
F22 C227 C228 C229 122.7(15) . . . .
F26 C222 C223 O69 -155.0(14) . . . .
F26 C222 C223 C224 29(2) . . . .
F27 C222 C223 O69 80.6(19) . . . .
F27 C222 C223 C224 -95.5(19) . . . .
F28 C222 C223 O69 -40(2) . . . .
F28 C222 C223 C224 144.3(15) . . . .
O66 C230 C231 F17 62(2) . . . .
O66 C230 C231 F18 -50(3) . . . .
O66 C230 C231 F19 173.7(19) . . . .
O67 C228 C229 C230 5(2) . . . .
O68 C225 C226 F23 71.7(18) . . . .
O68 C225 C226 F24 -55(2) . . . .
O68 C225 C226 F25 -172.4(13) . . . .
O69 C223 C224 C225 2(2) . . . .
N1 C192 C193 C194 1(2) . . . .
N2 C214 C215 C216 -165.0(12) . . . .
N3 C165 C166 C167 0(2) . . . .
C165 N3 C169 C168 -1(2) . . . .
C165 C166 C167 C168 1.2(18) . . . .
C165 C166 C167 C170 178.2(11) . . . .
C166 C167 C168 C169 -2.1(17) . . . .
C166 C167 C170 C171 34(2) . . . .
C166 C167 C170 C175 -142.1(14) . . . .
C167 C168 C169 N3 1.9(19) . . . .
C167 C170 C171 C172 -177.6(18) . . . .
C167 C170 C175 C174 173.2(13) . . . .
C168 C167 C170 C171 -149.6(15) . . . .
C168 C167 C170 C175 34.8(18) . . . .
C169 N3 C165 C166 -0.5(19) . . . .
C170 C167 C168 C169 -179.1(11) . . . .
C170 C171 C172 C173 7(3) . . . .
C171 C170 C175 C174 -3(2) . . . .
C171 C172 C173 C174 -7(3) . . . .
C171 C172 C173 C176 171.9(19) . . . .
C172 C173 C174 C175 2(2) . . . .
C172 C173 C176 C177 -130.6(17) . . . .
C172 C173 C176 C181 54(2) . . . .
C173 C174 C175 C170 2(2) . . . .
C173 C176 C177 C178 178.8(12) . . . .
C173 C176 C181 C180 -178.8(13) . . . .
C174 C173 C176 C177 48.2(19) . . . .
C174 C173 C176 C181 -127.2(15) . . . .
C175 C170 C171 C172 -2(3) . . . .
C176 C173 C174 C175 -176.4(12) . . . .
C176 C177 C178 C179 0(2) . . . .
C177 C176 C181 C180 6(2) . . . .
C177 C178 C179 C180 6(2) . . . .
C177 C178 C179 C182 -155.0(17) . . . .
C177 C178 C179 C183 157.6(16) . . . .
C178 C179 C180 C181 -6(2) . . . .
C178 C179 C182 N5 -85(4) . . . .
C178 C179 C183 N4 82(2) . . . .
C179 C180 C181 C176 0(2) . . . .
C180 C179 C182 N5 114(3) . . . .
C180 C179 C183 N4 -124.7(19) . . . .
C181 C176 C177 C178 -6(2) . . . .
C184 C185 C186 C187 -93(2) . . . .
C184 C185 C186 C191 98.4(19) . . . .
C184 N5 C182 C179 174(3) . . . .
C184 N4 C183 C179 163.2(17) . . . .
C185 C184 N5 C182 -167(3) . . . .
C185 C184 N4 C183 65(2) . . . .
C185 C186 C187 C188 -163.1(16) . . . .
C185 C186 C191 C190 163.9(15) . . . .
C186 C187 C188 C189 -5(3) . . . .
C187 C186 C191 C190 -6(3) . . . .
C187 C188 C189 C190 2(3) . . . .
C188 C189 C190 C191 -2(3) . . . .
C189 C190 C191 C186 3(2) . . . .
C191 C186 C187 C188 6(3) . . . .
C192 N1 C196 C195 3.2(17) . . . .
C192 C193 C194 C195 0.9(18) . . . .
C192 C193 C194 C197 -178.8(12) . . . .
C193 C194 C195 C196 -0.8(18) . . . .
C193 C194 C197 C198 -30(2) . . . .
C193 C194 C197 C202 150.1(15) . . . .
C194 C195 C196 N1 -1.3(19) . . . .
C194 C197 C198 C199 -178.3(15) . . . .
C194 C197 C202 C201 -178.2(15) . . . .
C195 C194 C197 C198 150.6(15) . . . .
C195 C194 C197 C202 -30(2) . . . .
C196 N1 C192 C193 -3.3(19) . . . .
C197 C194 C195 C196 178.9(12) . . . .
C197 C198 C199 C200 -7(3) . . . .
C198 C197 C202 C201 2(2) . . . .
C198 C199 C200 C201 9(2) . . . .
C198 C199 C200 C203 -177.1(14) . . . .
C199 C200 C201 C202 -6(3) . . . .
C199 C200 C203 C204 -27(3) . . . .
C199 C200 C203 C207 154.0(15) . . . .
C199 C200 C203 C208 38(2) . . . .
C199 C200 C203 C212 -134(2) . . . .
C200 C201 C202 C197 0(3) . . . .
C200 C203 C204 C205 178(2) . . . .
C200 C203 C207 C206 -179.4(16) . . . .
C200 C203 C208 C209 177(2) . . . .
C200 C203 C212 C211 -176(3) . . . .
C201 C200 C203 C204 147(2) . . . .
C201 C200 C203 C207 -32(2) . . . .
C201 C200 C203 C208 -148(2) . . . .
C201 C200 C203 C212 40(3) . . . .
C202 C197 C198 C199 2(3) . . . .
C203 C200 C201 C202 -179.8(16) . . . .
C203 C204 C205 C210 1(4) . . . .
C203 C208 C209 C210 3(4) . . . .
C210 C206 C207 C203 2(3) . . . .
C210 C211 C212 C203 -4(5) . . . .
C213 N2 C214 C215 -51(2) . . . .
C213 C210 C205 C204 -176(2) . . . .
C213 C210 C206 C207 174.9(18) . . . .
C213 C210 C209 C208 -172(2) . . . .
C213 C210 C211 C212 173(2) . . . .
C214 N2 C213 C210 -167.5(13) . . . .
C214 C215 C216 C217 72.1(19) . . . .
C214 C215 C216 C221 -111.5(17) . . . .
C215 C216 C217 C218 171.5(15) . . . .
C215 C216 C221 C220 -170.1(18) . . . .
C216 C217 C218 C219 2(3) . . . .
C217 C216 C221 C220 7(3) . . . .
C217 C218 C219 C220 1(3) . . . .
C218 C219 C220 C221 0(3) . . . .
C219 C220 C221 C216 -4(3) . . . .
C221 C216 C217 C218 -5(2) . . . .
C222 C223 C224 C225 177.3(14) . . . .
C223 C224 C225 O68 4(2) . . . .
C223 C224 C225 C226 -178.3(13) . . . .
C224 C225 C226 F23 -106.3(19) . . . .
C224 C225 C226 F24 126.6(17) . . . .
C224 C225 C226 F25 10(2) . . . .
C227 C228 C229 C230 -176.1(13) . . . .
C228 C229 C230 O66 -5(2) . . . .
C228 C229 C230 C231 176.1(15) . . . .
C229 C230 C231 F17 -118.8(18) . . . .
C229 C230 C231 F18 129(2) . . . .
C229 C230 C231 F19 -7(3) . . . .
N5 C184 C185 C186 -170.3(16) . . . .
C182 C179 C180 C181 157.4(17) . . . .
C204 C203 C207 C206 2(3) . . . .
C205 C210 C213 N2 -9(3) . . . .
C205 C210 C206 C207 -4(3) . . . .
C206 C210 C213 N2 172.3(16) . . . .
C206 C210 C205 C204 2(3) . . . .
C207 C203 C204 C205 -4(4) . . . .
N4 C184 C185 C186 158.0(14) . . . .
C183 C179 C180 C181 -159.4(16) . . . .
C208 C203 C212 C211 11(4) . . . .
C209 C210 C213 N2 -77(2) . . . .
C209 C210 C211 C212 -4(4) . . . .
C211 C210 C213 N2 105(2) . . . .
C211 C210 C209 C208 5(4) . . . .
C212 C203 C208 C209 -10(4) . . . .
