Making hybrid [n]-rotaxanes as supramolecular arrays of molecular electron spin qubits
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; Nature Communications 7 (2016) 10240–; doi:10.1038/ncomms10240

data_1548195
_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
;
'4(C80 H144 Cr7 F8 Ni O32), 1.65(C32 H45.58 Cu0.5 N4 O3 S),
C10.1 H13.69 Cu0.16 N1.3 O0.98 S0.33, 6.65(C7 H8)'
;
_chemical_formula_sum            'C430 H719 Cr28 Cu F32 N8 Ni4 O134 S2'
_chemical_formula_weight         10571.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                78.323(2)
_cell_angle_beta                 84.724(2)
_cell_angle_gamma                89.6349(19)
_cell_formula_units_Z            2
_cell_length_a                   17.4882(5)
_cell_length_b                   31.3959(7)
_cell_length_c                   57.0602(15)
_cell_measurement_reflns_used    24488
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5120
_cell_measurement_theta_min      1.5950
_cell_volume                     30548.6(14)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 Crys'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 Crys'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 Crys'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.428
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
  1 omega  -60.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000    0.0000    0.0000 175
  2 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000    0.0000 120
  3 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  120.0000 120
  4 omega  -60.00   43.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  240.0000 103
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0033986000
_diffrn_orient_matrix_UB_12      0.0164453000
_diffrn_orient_matrix_UB_13      0.0062219000
_diffrn_orient_matrix_UB_21      -0.0036201000
_diffrn_orient_matrix_UB_22      0.0152199000
_diffrn_orient_matrix_UB_23      -0.0103751000
_diffrn_orient_matrix_UB_31      -0.0392595000
_diffrn_orient_matrix_UB_32      -0.0002697000
_diffrn_orient_matrix_UB_33      0.0026546000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_av_unetI/netI     0.1170
_diffrn_reflns_Laue_measured_fraction_full 0.428
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            116835
_diffrn_reflns_point_group_measured_fraction_full 0.428
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         18.848
_diffrn_reflns_theta_min         1.528
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 Crys'
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       needle
_exptl_crystal_F_000             11120
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.462
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6154
_refine_ls_number_reflns         47292
_refine_ls_number_restraints     25297
_refine_ls_restrained_S_all      1.320
_refine_ls_R_factor_all          0.2290
_refine_ls_R_factor_gt           0.1727
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4375
_refine_ls_wR_factor_ref         0.4833
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24794
_reflns_number_total             47292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms10240-s5.cif
_cod_data_source_block           5
_cod_database_code               1548195
_chemical_oxdiff_formula         'C11 H10 N O'
_reflns_odcompleteness_completeness 81.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.00
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cr19, Ni19}
{Cr21, Ni21}
{Cr23, Ni23}
{Cr25, Ni25}
{Cr26, Ni26}
{Cr30, Ni30}
{Cr31, Ni31}
{Cr32, Ni32}
{Cr1, Ni1}
{Cr7, Ni7}
{Cr8, Ni8}
{Cr10, Ni10}
{Cr11, Ni11}
{Cr13, Ni13}
{Cr14, Ni14}
{Cr15, Ni15}
{Cr2, Ni2}
{Cr3, Ni3}
{Cr4, Ni4}
{Cr5, Ni5}
{Cr6, Ni6}
{Cr9, Ni9}
{Cr12, Ni12}
{Cr22, Ni22}
{Cr16, Ni16}
{Cr17, Ni17}
{Cr18, Ni18}
{Cr20, Ni20}
{Cr24, Ni24}
{Cr27, Ni27}
{Cr28, Ni28}
{Cr29, Ni29}
3. Restrained distances
 C49-C3Z
 1.54 with sigma of 0.02
 C49-C3Y
 2.4 with sigma of 0.02
 C49-C40
 2.4 with sigma of 0.02
 C1R-C1Q
 2.4 with sigma of 0.02
 C1S-C1Q
 2.4 with sigma of 0.02
 C1M-C1O
 2.4 with sigma of 0.02
 C1J-C1H
 2.4 with sigma of 0.02
 N28Z-C26Z
 2.4 with sigma of 0.02
 C16Z-C14Y
 2.4 with sigma of 0.02
 C35Z-C29Z
 2.4 with sigma of 0.02
 C34Z-C29Z
 2.4 with sigma of 0.02
 C29Z-C27Z
 2.4 with sigma of 0.02
 N28Z-C30Z
 2.4 with sigma of 0.02
 C23Z-C21Z
 2.4 with sigma of 0.02
 C18Z-C16Z
 2.4 with sigma of 0.02
 C16Z-C14Y
 2.4 with sigma of 0.02
 C14Y-C12{
 2.4 with sigma of 0.02
 C14Y-C10{
 2.4 with sigma of 0.02
 C1L-C1N
 2.4 with sigma of 0.02
 C26Z_$1-C24Z_$1
 2.4 with sigma of 0.02
 C25Z_$1-C27Z_$1
 2.4 with sigma of 0.02
 C26Z_$1-N28Z_$1
 2.4 with sigma of 0.02
 C25Z-C23Z
 2.4 with sigma of 0.02
 C23Z-C24Z
 1.54 with sigma of 0.02
 C23Z-C21Z
 2.4 with sigma of 0.02
 C8Z-C6X
 2.4 with sigma of 0.02
 C13Z-C4X
 2.4 with sigma of 0.02
 C13Z-C5X
 2.45 with sigma of 0.02
 C9Z-C5X
 2.45 with sigma of 0.02
 N7X-C1F
 1.45 with sigma of 0.02
 C9{-C4Y
 2.4 with sigma of 0.02
 C5Y-C13{
 3.2 with sigma of 0.02
 C6Y-C9{
 3.2 with sigma of 0.02
 C822-C828
 2.4 with sigma of 0.02
 C818-C816
 2.4 with sigma of 0.02
 C820-C818
 2.4 with sigma of 0.02
 C814-C812
 2.4 with sigma of 0.02
 C813-C811
 2.4 with sigma of 0.02
 C810-C812
 2.4 with sigma of 0.02
 C812-C814
 2.4 with sigma of 0.02
 C811-C809
 2.4 with sigma of 0.02
 C819-C820
 1.54 with sigma of 0.02
 C714-C716
 2.4 with sigma of 0.02
 C716-C718
 2.4 with sigma of 0.02
 C715-C717
 2.4 with sigma of 0.02
 C826-C829
 1.4 with sigma of 0.02
 C829-C825
 2.4 with sigma of 0.02
 C827-C829
 2.4 with sigma of 0.02
 N732-Cu
 2 with sigma of 0.02
 N7-Cu_$2
 1.98 with sigma of 0.02
 C2K-C2N
 2.4 with sigma of 0.02
 C2Q-C2K
 2.4 with sigma of 0.02
 Cu_$2-C2R
 3 with sigma of 0.02
 C2P-Cu_$2
 3 with sigma of 0.02
 C79-C1W
 1.54 with sigma of 0.02
 C1W-C2B
 2.4 with sigma of 0.02
 C28-C1W
 2.4 with sigma of 0.02
 C2U-C51
 1.54 with sigma of 0.02
 C51-C2T
 2.4 with sigma of 0.02
 C51-C2W
 2.4 with sigma of 0.02
 C62-C141
 1.54 with sigma of 0.02
 C1Y-C62
 2.4 with sigma of 0.02
 C62-C38
 2.4 with sigma of 0.02
 C3E-C2E
 1.54 with sigma of 0.02
 C178-C2E
 2.4 with sigma of 0.02
 C42-C2E
 2.4 with sigma of 0.02
 N721-C720
 1.45 with sigma of 0.02
 C720-C722
 2.4 with sigma of 0.02
 C2F-N721
 1.45 with sigma of 0.02
 C22-C71
 1.54 with sigma of 0.02
 C71-C119
 2.4 with sigma of 0.02
 C71-C3A
 2.4 with sigma of 0.02
 C20Z-C18Z
 2.4 with sigma of 0.02
 C21Z-C19Z
 2.4 with sigma of 0.02
 C19Z-C17Z
 2.4 with sigma of 0.02
 C817-C819
 2.4 with sigma of 0.02
 C22Z-C24Z
 2.4 with sigma of 0.02
 C22Z-C23Z
 1.54 with sigma of 0.02
 C813-C815
 2.4 with sigma of 0.02
 C22Z-C20Z
 2.4 with sigma of 0.02
 C817-C815
 2.4 with sigma of 0.02
 C1-C3O
 1.54 with sigma of 0.02
 C80-C1
 2.4 with sigma of 0.02
 C1-C128
 2.4 with sigma of 0.02
 C823-N821
 2.4 with sigma of 0.02
 C820-N821 = C820-C819 = C820-C822
 2.4 with sigma of 0.02
 N821-C820
 1.45 with sigma of 0.02
 C819-N821
 2.4 with sigma of 0.02
 C3N-C3L
 1.54 with sigma of 0.02
 C3N-C3K
 2.4 with sigma of 0.02
 C3N-C3M
 2.4 with sigma of 0.02
 C16Z-C14X
 2.4 with sigma of 0.02
 C10Z-C14X
 2.4 with sigma of 0.02
 C14X-C12Z
 2.4 with sigma of 0.02
 N15{-C17Z
 2.4 with sigma of 0.02
 C17Z-N15{
 2.4 with sigma of 0.02
 N15{-C11{
 2.4 with sigma of 0.02
 N15{-C16Z = N15{-C14X
 1.45 with sigma of 0.02
 N15{-C11{
 2.4 with sigma of 0.02
 N15{-C17Z
 2.4 with sigma of 0.02
 Cu1X_$1-N2X
 2 with sigma of 0.02
 C7X-Cu1X_$1
 3 with sigma of 0.02
 C3X-Cu1X_$1
 3 with sigma of 0.02
 N3Y-Cu1X
 2 with sigma of 0.02
 C2Y-Cu1X
 3 with sigma of 0.02
 C1E-Cu73 = C7Y-Cu1X
 3 with sigma of 0.02
 C3W-C1X
 1.54 with sigma of 0.02
 C3W-C3V
 2.4 with sigma of 0.02
 C3W-C3R
 2.4 with sigma of 0.02
 C3-C4
 1.54 with sigma of 0.02
 C5-C4
 1.54 with sigma of 0.02
 C6-C4
 1.54 with sigma of 0.02
 C7-C4
 1.54 with sigma of 0.02
 C3-C5
 2.4 with sigma of 0.02
 C3-C6
 2.4 with sigma of 0.02
 C3-C7
 2.4 with sigma of 0.02
 C6-C5
 2.4 with sigma of 0.02
 C7-C5
 2.4 with sigma of 0.02
 C7-C6
 2.4 with sigma of 0.02
 O1-C3
 1.2 with sigma of 0.02
 O2-C3
 1.2 with sigma of 0.02
 O21N-O23N \\sim O21N-O24N \\sim O23N-O24N
 with sigma of 0.02
 O23N-N22N \\sim O21N-N22N \\sim N22N-O24N
 with sigma of 0.02
 C8{-C6Y \\sim C8{-C5Y
 with sigma of 0.02
 C710-C709 \\sim C711-C710 \\sim C712-C711 \\sim C713-C712 \\sim C714-C713
\\sim C715-C714 \\sim C716-
 C715 \\sim C717-C716 \\sim C718-C717 \\sim C719-C718 \\sim C720-C719
 with sigma of 0.02
 O61N-N62N \\sim O63N-N62N \\sim O64N-N62N
 with sigma of 0.02
 O61N-N62N \\sim O63N-N62N \\sim O64N-N62N
 with sigma of 0.02
 O61N-O63N \\sim O63N-O64N \\sim O64N-O61N
 with sigma of 0.02
 C2L-C2O \\sim C2J-C2O
 with sigma of 0.02
 C729-C726 \\sim C2O-C2K \\sim C829-C826
 with sigma of 0.02
 Cu-O61N \\sim Cu73-O21N
 with sigma of 0.02
 S19-C702 \\sim S19-C706
 with sigma of 0.02
 C820-C819 \\sim C819-C818 \\sim C818-C817 \\sim C817-C816 \\sim C816-C815
\\sim C814-C813 \\sim C813-
 C812 \\sim C812-C811 \\sim C811-C810 \\sim C810-C809 \\sim Cr6-F16
 with sigma of 0.02
 C20Z-C19Z \\sim C21Z-C20Z \\sim C22Z-C21Z \\sim C23Z-C22Z \\sim C24Z-C23Z
\\sim C25Z-C24Z \\sim C26Z-
 C25Z \\sim C27Z-C26Z \\sim C19Z-C18Z \\sim C18Z-C17Z \\sim C17Z-C16Z
 with sigma of 0.02
 C723-C722 \\sim C2H-C2F \\sim C707-C704 \\sim C807-C804 \\sim C823-C822 \\sim
C14Y-C11{ \\sim C14X-
 C11Z \\sim C30Z-C29Z
 with sigma of 0.02
 N15{-C14Y \\sim N28Z-C29Z \\sim N28Z-C27Z
 with sigma of 0.02
 N28Z-C27Z \\sim N28Z-C29Z \\sim N15{-C16Z \\sim N821-C820 \\sim N808-C807
\\sim N808-C809 \\sim N721-
 C720 \\sim N7X-C1F \\sim N7X-C8 \\sim N721-C722 \\sim N721-C2F
 with sigma of 0.02
 S36Z-C2A \\sim S800-C29
 with sigma of 0.02
 Cu1X_$1-N2X \\sim Cu83-N832 \\sim Cu1X-N3Y \\sim Cu-N732 \\sim Cu73-N1E \\sim
Cu_$2-N7
 with sigma of 0.02
 O1N-O3N \\sim O3N-O4N \\sim O4N-O1N
 with sigma of 0.02
 O1N-N2N \\sim O3N-N2N \\sim O4N-N2N
 with sigma of 0.02
 Cu83-O1N \\sim Cu1X-O4N
 with sigma of 0.02
4. Restrained planarity
 C49, C3Z, C3Y, C60, C48, C41, C40
 with sigma of 0.1
 C10{, C11{, C12{, C13{, C8{, C9{, C14Y
 with sigma of 0.1
 O23N, N22N, O24N, O21N
 with sigma of 0.1
 C8Z, C5X, C4X, C3X, N2X, C7X, C6X
 with sigma of 0.1
 C18, C1A, C1B, C1D, N1E, C1E, C1Z
 with sigma of 0.1
 C2Y, N3Y, C6Y, C4Y, C5Y, C7Y
 with sigma of 0.1
 C5Y, C2Y, N3Y, C7Y, C6Y, C4Y, C8{
 with sigma of 0.1
 C11{, C12{, C13{, C9{, C8{, C4Y
 with sigma of 0.1
 O63N, N62N, O61N, O64N
 with sigma of 0.1
 C2E, C42, C3E, C178, C3C, C2G, C3B
 with sigma of 0.1
 C141, C1Y, C2D, C38, C62, C102, C3F
 with sigma of 0.1
 C28, C1W, C79, C2B, C100, C21, C2C
 with sigma of 0.1
 C2U, C2T, C51, C2Z, C2X, C2V, C2W
 with sigma of 0.1
 C32, C3A, C30, C22, C119, C71, C31
 with sigma of 0.1
 C3J, C128, C3O, C80, C3P, C3Q, C1
 with sigma of 0.1
 C3M, C3G, C3H, C3I, C3L, C3K, C3N
 with sigma of 0.1
 C11Z, C12Z, C10Z, C9Z, C13Z, C14X
 with sigma of 0.1
 O1N, O3N, O4N, N2N
 with sigma of 0.1
 C1X, C3W, C3R, C3S, C3T, C3U, C3V
 with sigma of 0.1
5. Rigid bond restraints
 C324, C325, C327, C326
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C504, C505, C507, C506
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C624, C627, C626, C625
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7X, N721
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4N, N2N, O3N, O1N
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.04
6. Uiso/Uaniso restraints and constraints
C723 \\sim C728 \\sim C727 \\sim C726 \\sim C725 \\sim C724 \\sim C730 \\sim
C729 \\sim C734 \\sim C733 \\sim N732 \\sim C731: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
S1W \\sim S19 \\sim S800 \\sim S36Z: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C193 \\sim C194 \\sim C197 \\sim C196 \\sim C195: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
O61N \\sim O63N \\sim N62N \\sim O64N \\sim O23N \\sim N22N \\sim O24N \\sim
O21N: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C593 \\sim C594 \\sim C597 \\sim C596 \\sim C595: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
C544 \\sim C545 \\sim C546 \\sim C547 \\sim C574 \\sim C575 \\sim C576 \\sim
C577 \\sim C584 \\sim C585 \\sim C586 \\sim C587 \\sim C594 \\sim C595 \\sim
C596 \\sim C597 \\sim C554 \\sim C555 \\sim C556 \\sim C557 \\sim C604 \\sim
C605 \\sim C606 \\sim C607 \\sim C637 \\sim C634 \\sim C635 \\sim C636 \\sim
C624 \\sim C625 \\sim C626 \\sim C627 \\sim C494 \\sim C495 \\sim C496 \\sim
C497 \\sim C534 \\sim C535 \\sim C536 \\sim C537 \\sim C564 \\sim C565 \\sim
C566 \\sim C567 \\sim C504 \\sim C505 \\sim C506 \\sim C507 \\sim C614 \\sim
C615 \\sim C616 \\sim C617 \\sim C646 \\sim C644 \\sim C645 \\sim C647 \\sim
C525 \\sim C526 \\sim C527 \\sim C524: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C9Z \\sim C823 \\sim C828 \\sim C827 \\sim C12Z \\sim C824 \\sim C825 \\sim
C826 \\sim C13Z \\sim C8Z \\sim C5X \\sim C830 \\sim C831 \\sim C829 \\sim C6X
\\sim C7X \\sim N2X \\sim C3X \\sim C4X \\sim C834 \\sim C833: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
N708 \\sim C701 \\sim C706 \\sim C705 \\sim C704 \\sim C702 \\sim C707 \\sim
C709 \\sim C710 \\sim C711 \\sim C712 \\sim N926 \\sim C1N \\sim C1O \\sim C1P
\\sim C1Q \\sim C930 \\sim C1S \\sim C1V \\sim C1U \\sim C1T \\sim C924 \\sim
C713 \\sim C714 \\sim C715 \\sim C716 \\sim C1K \\sim C1L \\sim C1M \\sim C718
\\sim C720 \\sim C1F \\sim C1G \\sim C719 \\sim C1H \\sim C1I \\sim C1J \\sim
C717: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
N3Y \\sim N832 \\sim N2X: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N721 \\sim N7X: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C722 \\sim C8 \\sim C2F: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C730 \\sim C731 \\sim C1E \\sim C1Z \\sim C2R \\sim N7 \\sim C2P \\sim N721
\\sim C720 \\sim C722 \\sim C723 \\sim C728 \\sim C727 \\sim C726 \\sim C725
\\sim C724 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C18 \\sim C19
\\sim C2F \\sim C2L \\sim C2K \\sim C2J \\sim C2H \\sim C2M \\sim C734 \\sim
C733 \\sim N732 \\sim C1A \\sim C1B \\sim C1D \\sim N1E \\sim C2I \\sim C2N
\\sim C2O \\sim C729 \\sim C2Q: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C11{ \\sim C11Z \\sim C10{ \\sim C10Z \\sim C9{ \\sim C9Z \\sim C8Z \\sim C13Z
\\sim C13{ \\sim C8{ \\sim C12{ \\sim C12Z \\sim N2X \\sim C7X \\sim C6X \\sim
C5X \\sim C4X \\sim C3X \\sim N3Y \\sim C7Y \\sim C2Y \\sim C6Y \\sim C5Y \\sim
C4Y: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C434 \\sim C435 \\sim C436 \\sim C437 \\sim C464 \\sim C466 \\sim C465 \\sim
C467 \\sim C326 \\sim C327 \\sim C324 \\sim C325 \\sim C333 \\sim C334 \\sim
C335 \\sim C336 \\sim C337 \\sim C344 \\sim C345 \\sim C346 \\sim C347 \\sim
C364 \\sim C366 \\sim C367 \\sim C365 \\sim C375 \\sim C377 \\sim C374 \\sim
C376 \\sim C357 \\sim C354 \\sim C356 \\sim C355 \\sim C397 \\sim C394 \\sim
C395 \\sim C396 \\sim C417 \\sim C414 \\sim C416 \\sim C415 \\sim C455 \\sim
C454 \\sim C456 \\sim C457 \\sim C427 \\sim C424 \\sim C426 \\sim C425 \\sim
C444 \\sim C446 \\sim C445 \\sim C447 \\sim C316 \\sim C314 \\sim C317 \\sim
C315 \\sim C386 \\sim C384 \\sim C385 \\sim C387 \\sim C404 \\sim C406 \\sim
C407 \\sim C405: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C3K \\sim C3I \\sim C3G \\sim C3L \\sim C3N \\sim C3M \\sim C3H: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C14Y \\sim C822 \\sim C14X: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
N3Y \\sim C6X \\sim C5X \\sim C5Y \\sim C6Y \\sim C7Y \\sim C2Y \\sim C607
\\sim N2X \\sim C4X \\sim C3X \\sim C4Y \\sim C9Z \\sim C9{ \\sim C12Z \\sim
C12{ \\sim C13Z \\sim C13{ \\sim C8Z \\sim C8{ \\sim C11Z \\sim C10Z \\sim C14Y
\\sim N15{ \\sim C16Z \\sim C17Z \\sim C18Z \\sim C19Z \\sim C20Z \\sim C21Z
\\sim C22Z \\sim C23Z \\sim C24Z \\sim C26Z \\sim C25Z \\sim C27Z \\sim C337
\\sim N28Z \\sim C29Z \\sim C35Z \\sim C30Z \\sim C31Z \\sim C34Z \\sim C32Z
\\sim C33Z \\sim C2A \\sim C29 \\sim C801 \\sim C806 \\sim C805 \\sim C804
\\sim C803 \\sim C802 \\sim N808 \\sim C809 \\sim C810 \\sim C811 \\sim C812
\\sim C813 \\sim C814 \\sim C815 \\sim C816 \\sim C817 \\sim C818 \\sim C819
\\sim C820 \\sim N821 \\sim C822 \\sim C824 \\sim C825 \\sim C826 \\sim C827
\\sim C834 \\sim N832 \\sim C831 \\sim C830 \\sim C823 \\sim C828 \\sim C833
\\sim C7X \\sim C14X: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
O23N \\sim O21N \\sim O24N \\sim O4N \\sim O1N \\sim O3N: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C3A \\sim C30 \\sim C22 \\sim C32 \\sim C119 \\sim C71 \\sim C31 \\sim C21
\\sim C1W \\sim C79 \\sim C2B \\sim C28 \\sim C2C \\sim C100 \\sim C2U \\sim
C2W \\sim C2T \\sim C51 \\sim C2Z \\sim C2X \\sim C2V \\sim C3W \\sim C1X \\sim
C3R \\sim C3V \\sim C3S \\sim C3U \\sim C3T \\sim C3E \\sim C2E \\sim C42 \\sim
C178 \\sim C3B \\sim C3C \\sim C2G \\sim C102 \\sim C1Y \\sim C141 \\sim C2D
\\sim C38 \\sim C62 \\sim C3F \\sim C3I \\sim C3G \\sim C3H \\sim C3M \\sim C3L
\\sim C3K \\sim C3N: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C3J \\sim C128 \\sim C3Q \\sim C3O \\sim C3P \\sim C80 \\sim C1 \\sim C1W \\sim
C79 \\sim C2B \\sim C28 \\sim C100 \\sim C21 \\sim C2C \\sim C2X \\sim C2U
\\sim C2W \\sim C2T \\sim C51 \\sim C2Z \\sim C2V \\sim C3U \\sim C1X \\sim C3R
\\sim C3V \\sim C3W \\sim C3S \\sim C3T \\sim C48 \\sim C3Y \\sim C3Z \\sim C60
\\sim C40 \\sim C49 \\sim C41 \\sim C2G \\sim C2E \\sim C3E \\sim C42 \\sim
C178 \\sim C3B \\sim C3C \\sim C3N \\sim C3G \\sim C3H \\sim C3M \\sim C3I
\\sim C3L \\sim C3K: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C244 \\sim C245 \\sim C246 \\sim C247 \\sim C654 \\sim C655 \\sim C656 \\sim
C657 \\sim C204 \\sim C205 \\sim C206 \\sim C207 \\sim C184 \\sim C185 \\sim
C186 \\sim C187 \\sim C164 \\sim C165 \\sim C166 \\sim C167 \\sim C294 \\sim
C295 \\sim C296 \\sim C297 \\sim C277 \\sim C274 \\sim C275 \\sim C276 \\sim
C287 \\sim C284 \\sim C286 \\sim C285 \\sim C265 \\sim C263 \\sim C264 \\sim
C266 \\sim C267 \\sim C233 \\sim C234 \\sim C237 \\sim C235 \\sim C236 \\sim
C214 \\sim C215 \\sim C216 \\sim C217 \\sim C176 \\sim C174 \\sim C177 \\sim
C175 \\sim C257 \\sim C254 \\sim C256 \\sim C255 \\sim C227 \\sim C225 \\sim
C224 \\sim C226 \\sim C304 \\sim C306 \\sim C305 \\sim C307 \\sim C197 \\sim
C195 \\sim C194 \\sim C196: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C84 \\sim C85 \\sim C86 \\sim C87 \\sim C145 \\sim C147 \\sim C144 \\sim C146
\\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C34 \\sim C35 \\sim C36 \\sim C37
\\sim C33 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C54 \\sim C55
\\sim C56 \\sim C57 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C94 \\sim C95
\\sim C96 \\sim C97 \\sim C134 \\sim C135 \\sim C136 \\sim C137 \\sim C104
\\sim C105 \\sim C106 \\sim C107 \\sim C103 \\sim C74 \\sim C75 \\sim C76 \\sim
C77 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C114 \\sim C115 \\sim C116
\\sim C117 \\sim C124 \\sim C127 \\sim C126 \\sim C125 \\sim C6 \\sim C5 \\sim
C7 \\sim C4 \\sim C157 \\sim C154 \\sim C156 \\sim C155 \\sim C143: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C543) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C224) \\sim Ueq, Uanis(C225) \\sim Ueq, Uanis(C227) \\sim Ueq,
Uanis(C226) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C624) = Uanis(C627) = Uanis(C626) = Uanis(C625)
Uanis(C564) = Uanis(C565) = Uanis(C566) = Uanis(C567)
Uanis(Cr19) = Uanis(Ni19)
Uanis(Cr21) = Uanis(Ni21)
Uanis(Cr23) = Uanis(Ni23)
Uanis(Cr25) = Uanis(Ni25)
Uanis(Cr26) = Uanis(Ni26)
Uanis(Cr30) = Uanis(Ni30)
Uanis(Cr31) = Uanis(Ni31)
Uanis(Cr32) = Uanis(Ni32)
Uanis(Cr1) = Uanis(Ni1)
Uanis(Cr7) = Uanis(Ni7)
Uanis(Cr8) = Uanis(Ni8)
Uanis(Cr10) = Uanis(Ni10)
Uanis(Cr11) = Uanis(Ni11)
Uanis(Cr13) = Uanis(Ni13)
Uanis(Cr14) = Uanis(Ni14)
Uanis(Cr15) = Uanis(Ni15)
Uanis(Cr2) = Uanis(Ni2)
Uanis(Cr3) = Uanis(Ni3)
Uanis(Cr4) = Uanis(Ni4)
Uanis(Cr5) = Uanis(Ni5)
Uanis(Cr6) = Uanis(Ni6)
Uanis(Cr9) = Uanis(Ni9)
Uanis(Cr12) = Uanis(Ni12)
Uanis(Cr22) = Uanis(Ni22)
Uanis(Cr16) = Uanis(Ni16)
Uanis(Cr17) = Uanis(Ni17)
Uanis(Cr18) = Uanis(Ni18)
Uanis(Cr20) = Uanis(Ni20)
Uanis(Cr24) = Uanis(Ni24)
Uanis(Cr27) = Uanis(Ni27)
Uanis(Cr28) = Uanis(Ni28)
Uanis(Cr29) = Uanis(Ni29)
Uanis(N15{) = Uanis(N821)
Uanis(C29) = Uanis(C2A)
Uanis(O3N) = Uanis(O1N) = Uanis(O4N)
7. Rigid body (RIGU) restrains
 O23N, N22N, O24N, O21N
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1I, C1J, C1K, C1L, C1M, C1N, C1O, C924, C1P, N926, C1Q, C1R, C1S, C930, C1T,
 C1U, C1V, S1W, C1F, C1G, C1H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O61N, O63N, N62N, O64N
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C604, C606, C605, C607
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C504, C507, C506, C505
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C567, C564, C566, C565
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C565, C564, C566, C567
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C183, O182, O181, C184, C185, C186, C187
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C624, C627, C626, C625
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.04
 C83, C84, C86, C87, C85
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C173, C175, C174, C177, C176
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C516, C517, C515, C514, C513
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C437, C434, C435, C436, C433
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C537, C535, C534, C536, C533, O531, O532
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43, C47, C44, C46, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C233, C235, C234, C236, C237
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43, O41, O42, C44, C45, C46, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13Z, C12Z, C11Z, C10Z, C9Z, C16Z, C17Z, C18Z, C19Z, C20Z, C21Z, C22Z, C23Z,
 C24Z, C25Z, C26Z, C27Z, N28Z, C29Z, C31Z, C30Z, C35Z, C33Z, C34Z, S36Z
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21Z, C22Z, C20Z, C19Z
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C163, C167, C165, C166, C164
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C133, C134, C136, C135, C137
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S800, C801, C806, C805, C804, C802, C803, C810, C811, C812, C813, N808, C815,
 C814, C816, C817, C818, C819, C820, N821, C822, C823, C828, C827, C826, C824,
 C825, C830, C831, C833, N832, C829, C834, Cu83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C224, C225, C227, C226
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
8. Same fragment restrains
{C3, C4, C5, C6, C7}
as
{C163, C164, C165, C166, C167}
{C3, C4, C5, C6, C7}
as
{C173, C174, C175, C176, C177}
{C3, C4, C5, C6, C7}
as
{C183, C184, C185, C186, C187}
{C3, C4, C5, C6, C7}
as
{C193, C194, C195, C196, C197}
{C3, C4, C5, C6, C7}
as
{C203, C204, C205, C206, C207}
{C3, C4, C5, C6, C7}
as
{C213, C214, C215, C216, C217}
{C3, C4, C5, C6, C7}
as
{C223, C224, C225, C226, C227}
{C3, C4, C5, C6, C7}
as
{C233, C234, C235, C236, C237}
{C3, C4, C5, C6, C7}
as
{C243, C244, C245, C246, C247}
{C3, C4, C5, C6, C7}
as
{C253, C254, C255, C256, C257}
{C3, C4, C5, C6, C7}
as
{C263, C264, C265, C266, C267}
{C3, C4, C5, C6, C7}
as
{C273, C274, C275, C276, C277}
{C3, C4, C5, C6, C7}
as
{C283, C284, C285, C286, C287}
{C3, C4, C5, C6, C7}
as
{C293, C294, C295, C296, C297}
{C3, C4, C5, C6, C7}
as
{C303, C304, C305, C306, C307}
{C3, C4, C5, C6, C7}
as
{C653, C654, C655, C656, C657}
{C3, C4, C5, C6, C7}
as
{C493, C494, C495, C496, C497}
{C3, C4, C5, C6, C7}
as
{C503, C504, C505, C506, C507}
{C3, C4, C5, C6, C7}
as
{C513, C514, C515, C516, C517}
{C3, C4, C5, C6, C7}
as
{C523, C524, C525, C526, C527}
{C3, C4, C5, C6, C7}
as
{C533, C534, C535, C536, C537}
{C3, C4, C5, C6, C7}
as
{C543, C544, C545, C546, C547}
{C3, C4, C5, C6, C7}
as
{C553, C554, C555, C556, C557}
{C3, C4, C5, C6, C7}
as
{C563, C564, C565, C566, C567}
{C3, C4, C5, C6, C7}
as
{C573, C574, C575, C576, C577}
{C3, C4, C5, C6, C7}
as
{C583, C584, C585, C586, C587}
{C3, C4, C5, C6, C7}
as
{C593, C594, C595, C596, C597}
{C3, C4, C5, C6, C7}
as
{C603, C604, C605, C606, C607}
{C3, C4, C5, C6, C7}
as
{C613, C614, C615, C616, C617}
{C3, C4, C5, C6, C7}
as
{C623, C624, C625, C626, C627}
{C3, C4, C5, C6, C7}
as
{C633, C634, C635, C636, C637}
{C3, C4, C5, C6, C7}
as
{C643, C644, C645, C646, C647}
{C3, C4, C5, C6, C7}
as
{C13, C14, C15, C16, C17}
{C3, C4, C5, C6, C7}
as
{C23, C24, C25, C26, C27}
{C3, C4, C5, C6, C7}
as
{C33, C34, C35, C36, C37}
{C3, C4, C5, C6, C7}
as
{C43, C44, C45, C46, C47}
{C3, C4, C5, C6, C7}
as
{C53, C54, C55, C56, C57}
{C3, C4, C5, C6, C7}
as
{C63, C64, C65, C66, C67}
{C3, C4, C5, C6, C7}
as
{C73, C74, C75, C76, C77}
{C3, C4, C5, C6, C7}
as
{C83, C84, C85, C86, C87}
{C3, C4, C5, C6, C7}
as
{C93, C94, C95, C96, C97}
{C3, C4, C5, C6, C7}
as
{C103, C104, C105, C106, C107}
{C3, C4, C5, C6, C7}
as
{C113, C114, C115, C116, C117}
{C3, C4, C5, C6, C7}
as
{C123, C124, C125, C126, C127}
{C3, C4, C5, C6, C7}
as
{C133, C134, C135, C136, C137}
{C3, C4, C5, C6, C7}
as
{C143, C144, C145, C146, C147}
{C3, C4, C5, C6, C7}
as
{C153, C154, C155, C156, C157}
{C3, C4, C5, C6, C7}
as
{C313, C314, C315, C316, C317}
{C3, C4, C5, C6, C7}
as
{C323, C324, C325, C326, C327}
{C3, C4, C5, C6, C7}
as
{C333, C334, C335, C336, C337}
{C3, C4, C5, C6, C7}
as
{C343, C344, C345, C346, C347}
{C3, C4, C5, C6, C7}
as
{C353, C354, C355, C356, C357}
{C3, C4, C5, C6, C7}
as
{C363, C364, C365, C366, C367}
{C3, C4, C5, C6, C7}
as
{C373, C374, C375, C376, C377}
{C3, C4, C5, C6, C7}
as
{C383, C384, C385, C386, C387}
{C3, C4, C5, C6, C7}
as
{C393, C394, C395, C396, C397}
{C3, C4, C5, C6, C7}
as
{C403, C404, C405, C406, C407}
{C3, C4, C5, C6, C7}
as
{C413, C414, C415, C416, C417}
{C3, C4, C5, C6, C7}
as
{C423, C424, C425, C426, C427}
{C3, C4, C5, C6, C7}
as
{C433, C434, C435, C436, C437}
{C3, C4, C5, C6, C7}
as
{C443, C444, C445, C446, C447}
{C3, C4, C5, C6, C7}
as
{C453, C454, C455, C456, C457}
{C3, C4, C5, C6, C7}
as
{C463, C464, C465, C466, C467}
9. Others
 Sof(S1W)=Sof(O21N)=Sof(O23N)=Sof(O24N)=Sof(N7X)=Sof(H7XA)=Sof(H7XB)=Sof(N22N)=
 Sof(N926)=Sof(H92A)=Sof(H92B)=Sof(C1A)=Sof(C1B)=Sof(H1B)=Sof(C1D)=Sof(H1D)=
 Sof(N1E)=Sof(C1E)=Sof(H1E)=Sof(C1Z)=Sof(H1Z)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=
 Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(C1I)=Sof(H1IA)=
 Sof(H1IB)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(C1L)=
 Sof(H1LA)=Sof(H1LB)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(C1N)=Sof(H1NA)=Sof(H1NB)=
 Sof(C1O)=Sof(H1OA)=Sof(H1OB)=Sof(C1P)=Sof(H1PA)=Sof(H1PB)=Sof(C1Q)=Sof(H1QA)=
 Sof(H1QB)=Sof(C1R)=Sof(H1R)=Sof(C930)=Sof(C1S)=Sof(H1S)=Sof(C1V)=Sof(H1V)=
 Sof(C1U)=Sof(C1T)=Sof(H1T)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9)=Sof(C10)=
 Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C18)=Sof(C19)=Sof(H19)=Sof(C924)=
 Sof(H92C)=Sof(H92D)=1-FVAR(1)
 Sof(Cu73)=0.5*(1-FVAR(2))
 Sof(Cu)=Sof(C2F)=Sof(H2FA)=Sof(H2FB)=Sof(C2L)=Sof(H2L)=Sof(C2K)=Sof(C2J)=
 Sof(H2J)=Sof(C2I)=Sof(H2I)=Sof(C2H)=Sof(C2M)=Sof(H2M)=Sof(C2N)=Sof(H2N)=
 Sof(C2R)=Sof(H2R)=Sof(N7)=Sof(C2P)=Sof(H2PA)=Sof(C2Q)=Sof(H2Q)=Sof(C2O)=
 Sof(C722)=Sof(H72C)=Sof(H72D)=Sof(C723)=Sof(C728)=Sof(H728)=Sof(C727)=Sof(H2K)=
 Sof(C726)=Sof(C725)=Sof(H725)=Sof(C724)=Sof(H724)=Sof(C730)=Sof(H730)=
 Sof(C729)=Sof(C734)=Sof(H734)=Sof(C733)=Sof(H733)=Sof(N732)=Sof(C731)=
 Sof(H2PB)=0.5*FVAR(2)
 Sof(S19)=Sof(N708)=Sof(H70A)=Sof(H70B)=Sof(N721)=Sof(C701)=Sof(C706)=
 Sof(H706)=Sof(C705)=Sof(H705)=Sof(C704)=Sof(C703)=Sof(H703)=Sof(C702)=
 Sof(H702)=Sof(C707)=Sof(H70C)=Sof(H70D)=Sof(C709)=Sof(H70E)=Sof(H70F)=
 Sof(C710)=Sof(H71A)=Sof(H71B)=Sof(C711)=Sof(H71C)=Sof(H71D)=Sof(C712)=
 Sof(H71E)=Sof(H71F)=Sof(C713)=Sof(H71G)=Sof(H71H)=Sof(C714)=Sof(H71I)=
 Sof(H71J)=Sof(C715)=Sof(H71K)=Sof(H71L)=Sof(C716)=Sof(H71M)=Sof(H71N)=
 Sof(C717)=Sof(H71O)=Sof(H71P)=Sof(C718)=Sof(H71Q)=Sof(H71R)=Sof(C719)=
 Sof(H71S)=Sof(H71T)=Sof(C720)=Sof(H72A)=Sof(H72B)=Sof(O63N)=Sof(O64N)=
 Sof(O61N)=Sof(N62N)=FVAR(1)
 Sof(S36Z)=Sof(N15{)=Sof(N28Z)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=
 Sof(C16Z)=Sof(H16A)=Sof(H16B)=Sof(C17Z)=Sof(H17A)=Sof(H17B)=Sof(C18Z)=
 Sof(H18A)=Sof(H18B)=Sof(C19Z)=Sof(H19A)=Sof(H19B)=Sof(C20Z)=Sof(H20A)=
 Sof(H20B)=Sof(C21Z)=Sof(H21A)=Sof(H21B)=Sof(C22Z)=Sof(H22A)=Sof(H22B)=
 Sof(C23Z)=Sof(H23A)=Sof(H23B)=Sof(C24Z)=Sof(H24A)=Sof(H24B)=Sof(C25Z)=
 Sof(H25A)=Sof(H25B)=Sof(C26Z)=Sof(H26A)=Sof(H26B)=Sof(C27Z)=Sof(H27A)=
 Sof(H27B)=Sof(C29Z)=Sof(H29D)=Sof(H29E)=Sof(C30Z)=Sof(C35Z)=Sof(H35Z)=
 Sof(C31Z)=Sof(H31Z)=Sof(C32Z)=Sof(C33Z)=Sof(H33Z)=Sof(C34Z)=Sof(H34Z)=1-FVAR(2)
 Sof(Cu1X)=Sof(N2X)=Sof(C7X)=Sof(H7X)=Sof(C6X)=Sof(H6X)=Sof(C5X)=Sof(C4X)=
 Sof(H4X)=Sof(C3X)=Sof(H3X)=Sof(C5Y)=Sof(H5Y)=Sof(C4Y)=Sof(C6Y)=Sof(H6Y)=
 Sof(C7Y)=Sof(H7Y)=Sof(N3Y)=Sof(C2Y)=Sof(H2Y)=Sof(C9Z)=Sof(H9Z)=Sof(C8Z)=
 Sof(C13Z)=Sof(H13Z)=Sof(C12Z)=Sof(H12Z)=Sof(C11Z)=Sof(C10Z)=Sof(H10Z)=
 Sof(C12{)=Sof(H12{)=Sof(C11{)=Sof(C10{)=Sof(H10{)=Sof(C9{)=Sof(H9{)=Sof(C8{)=
 Sof(C13{)=Sof(H13{)=Sof(C14X)=Sof(H14A)=Sof(H14B)=Sof(C14Y)=Sof(H14C)=
 Sof(H14D)=0.5*(1-FVAR(3))
 Sof(Cu83)=0.5*FVAR(3)
 Sof(S800)=Sof(N808)=Sof(H80A)=Sof(H80B)=Sof(N821)=Sof(H82A)=Sof(H82B)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C801)=Sof(C802)=Sof(H802)=Sof(C803)=
 Sof(H803)=Sof(C804)=Sof(C805)=Sof(H805)=Sof(C806)=Sof(H806)=Sof(C807)=
 Sof(H80C)=Sof(H80D)=Sof(C809)=Sof(H80E)=Sof(H80F)=Sof(C810)=Sof(H81A)=
 Sof(H81B)=Sof(C811)=Sof(H81C)=Sof(H81D)=Sof(C812)=Sof(H81E)=Sof(H81F)=
 Sof(C813)=Sof(H81G)=Sof(H81H)=Sof(C814)=Sof(H81I)=Sof(H81J)=Sof(C815)=
 Sof(H81K)=Sof(H81L)=Sof(C816)=Sof(H81M)=Sof(H81N)=Sof(C817)=Sof(H81O)=
 Sof(H81P)=Sof(C818)=Sof(H81Q)=Sof(H81R)=Sof(C819)=Sof(H81S)=Sof(H81T)=
 Sof(C820)=Sof(H82C)=Sof(H82D)=Sof(C822)=Sof(H82E)=Sof(H82F)=Sof(C823)=
 Sof(C828)=Sof(H828)=Sof(C827)=Sof(H827)=Sof(C826)=Sof(C825)=Sof(H825)=
 Sof(C824)=Sof(H824)=Sof(C833)=Sof(H833)=Sof(N832)=Sof(C831)=Sof(H831)=
 Sof(C830)=Sof(H830)=Sof(C829)=Sof(C834)=Sof(H834)=Sof(C3A)=Sof(H3A)=Sof(C30)=
 Sof(H30)=Sof(C32)=Sof(H32)=Sof(C31)=Sof(H31)=Sof(C119)=Sof(H119)=Sof(C22)=
 Sof(C71)=Sof(H71U)=Sof(H71V)=Sof(H71W)=FVAR(2)
 Sof(C3J)=Sof(H3J)=Sof(C128)=Sof(H128)=Sof(C3O)=Sof(C80)=Sof(H80)=Sof(C3P)=
 Sof(H3P)=Sof(C3Q)=Sof(H3Q)=Sof(C1)=Sof(H1A)=Sof(H1C)=Sof(H1F)=1-FVAR(3)
 Sof(C3G)=Sof(H3G)=Sof(C3H)=Sof(H3H)=Sof(C3I)=Sof(H3I)=Sof(C3K)=Sof(H3K)=
 Sof(C3L)=Sof(C3M)=Sof(H3M)=Sof(C3N)=Sof(H3NA)=Sof(H3NB)=Sof(H3NC)=FVAR(3)
 Fixed Sof: Cr19(0.875) Cr21(0.875) Cr23(0.875) Cr25(0.875) Cr26(0.875)
 Cr30(0.875) Cr31(0.875) Cr32(0.875) Ni19(0.125) Ni21(0.125) Ni23(0.125)
 Ni25(0.125) Ni26(0.125) Ni30(0.125) Ni31(0.125) Ni32(0.125) Cr1(0.875)
 Cr7(0.875) Cr8(0.875) Cr10(0.875) Cr11(0.875) Cr13(0.875) Cr14(0.875)
 Cr15(0.875) Ni1(0.125) Ni7(0.125) Ni8(0.125) Ni10(0.125) Ni11(0.125)
 Ni13(0.125) Ni14(0.125) Ni15(0.125) Cr16(0.875) Cr17(0.875) Cr18(0.875)
 Cr20(0.875) Cr24(0.875) Cr27(0.875) Cr28(0.875) Cr29(0.875) Ni16(0.125)
 Ni17(0.125) Ni18(0.125) Ni20(0.125) Ni24(0.125) Ni27(0.125) Ni28(0.125)
 Ni29(0.125) Cr2(0.875) Cr3(0.875) Cr4(0.875) Cr5(0.875) Cr6(0.875) Cr9(0.875)
 Cr12(0.875) Cr22(0.875) Ni2(0.125) Ni3(0.125) Ni4(0.125) Ni5(0.125) Ni6(0.125)
 Ni9(0.125) Ni12(0.125) Ni22(0.125) C1X(0.5) C3R(0.5) H3R(0.5) C3S(0.5)
 H3S(0.5) C3T(0.5) H3T(0.5) C3U(0.5) H3U(0.5) C3V(0.5) H3V(0.5) C3W(0.5)
 H3WA(0.5) H3WB(0.5) H3WC(0.5) C3Y(0.5) H3Y(0.5) C3Z(0.5) C40(0.5) H40(0.5)
 C41(0.5) H41(0.5) C48(0.5) H48(0.5) C60(0.5) H60(0.5) C49(0.5) H49J(0.5)
 H49K(0.5) H49L(0.5)
10.a Secondary CH2 refined with riding coordinates:
 N808(H80A,H80B), N821(H82A,H82B), C807(H80C,H80D), C809(H80E,H80F), C810(H81A,
 H81B), C811(H81C,H81D), C812(H81E,H81F), C813(H81G,H81H), C814(H81I,H81J),
 C815(H81K,H81L), C816(H81M,H81N), C817(H81O,H81P), C818(H81Q,H81R), C819(H81S,
 H81T), C820(H82C,H82D), C822(H82E,H82F), C14X(H14A,H14B), C14Y(H14C,H14D),
 C16Z(H16A,H16B), C17Z(H17A,H17B), C18Z(H18A,H18B), C19Z(H19A,H19B), C20Z(H20A,
 H20B), C21Z(H21A,H21B), C22Z(H22A,H22B), C23Z(H23A,H23B), C24Z(H24A,H24B),
 C25Z(H25A,H25B), C26Z(H26A,H26B), C27Z(H27A,H27B), C29Z(H29D,H29E), N708(H70A,
 H70B), C2F(H2FA,H2FB), C707(H70C,H70D), C709(H70E,H70F), C710(H71A,H71B),
 C711(H71C,H71D), C712(H71E,H71F), C713(H71G,H71H), C714(H71I,H71J), C715(H71K,
 H71L), C716(H71M,H71N), C717(H71O,H71P), C718(H71Q,H71R), C719(H71S,H71T),
 C720(H72A,H72B), C722(H72C,H72D), N7X(H7XA,H7XB), N926(H92A,H92B), C1F(H1FA,
 H1FB), C1G(H1GA,H1GB), C1H(H1HA,H1HB), C1I(H1IA,H1IB), C1J(H1JA,H1JB),
 C1K(H1KA,H1KB), C1L(H1LA,H1LB), C1M(H1MA,H1MB), C1N(H1NA,H1NB), C1O(H1OA,H1OB),
  C1P(H1PA,H1PB), C1Q(H1QA,H1QB), C8(H8A,H8B), C924(H92C,H92D)
10.b Me refined with riding coordinates:
 C165(H16C,H16D,H16E), C166(H16F,H16G,H16H), C167(H16I,H16J,H16K), C175(H17C,
 H17D,H17E), C176(H17F,H17G,H17H), C177(H17I,H17J,H17K), C185(H18C,H18D,H18E),
 C186(H18F,H18G,H18H), C187(H18I,H18J,H18K), C195(H19C,H19D,H19E), C196(H19F,
 H19G,H19H), C197(H19I,H19J,H19K), C205(H20C,H20D,H20E), C206(H20F,H20G,H20H),
 C207(H20I,H20J,H20K), C215(H21C,H21D,H21E), C216(H21F,H21G,H21H), C217(H21I,
 H21J,H21K), C225(H22C,H22D,H22E), C226(H22F,H22G,H22H), C227(H22I,H22J,H22K),
 C235(H23C,H23D,H23E), C236(H23F,H23G,H23H), C237(H23I,H23J,H23K), C245(H24C,
 H24D,H24E), C246(H24F,H24G,H24H), C247(H24I,H24J,H24K), C255(H25C,H25D,H25E),
 C256(H25F,H25G,H25H), C257(H25I,H25J,H25K), C265(H26C,H26D,H26E), C266(H26F,
 H26G,H26H), C267(H26I,H26J,H26K), C275(H27C,H27D,H27E), C276(H27F,H27G,H27H),
 C277(H27I,H27J,H27K), C285(H28A,H28B,H28C), C286(H28D,H28E,H28F), C287(H28G,
 H28H,H28I), C295(H29F,H29G,H29H), C296(H29I,H29J,H29K), C297(H29L,H29M,H29N),
 C305(H30A,H30B,H30C), C306(H30D,H30E,H30F), C307(H30G,H30H,H30I), C655(H65A,
 H65B,H65C), C656(H65D,H65E,H65F), C657(H65G,H65H,H65I), C29(H29A,H29B,H29C),
 C2A(H2AA,H2AB,H2AC), C495(H49A,H49B,H49C), C496(H49D,H49E,H49F), C497(H49G,
 H49H,H49I), C505(H50A,H50B,H50C), C506(H50D,H50E,H50F), C507(H50G,H50H,H50I),
 C515(H51A,H51B,H51C), C516(H51D,H51E,H51F), C517(H51G,H51H,H51I), C525(H52A,
 H52B,H52C), C526(H52D,H52E,H52F), C527(H52G,H52H,H52I), C535(H53A,H53B,H53C),
 C536(H53D,H53E,H53F), C537(H53G,H53H,H53I), C545(H54A,H54B,H54C), C546(H54D,
 H54E,H54F), C547(H54G,H54H,H54I), C555(H55A,H55B,H55C), C556(H55D,H55E,H55F),
 C557(H55G,H55H,H55I), C565(H56A,H56B,H56C), C566(H56D,H56E,H56F), C567(H56G,
 H56H,H56I), C575(H57A,H57B,H57C), C576(H57D,H57E,H57F), C577(H57G,H57H,H57I),
 C585(H58A,H58B,H58C), C586(H58D,H58E,H58F), C587(H58G,H58H,H58I), C595(H59A,
 H59B,H59C), C596(H59D,H59E,H59F), C597(H59G,H59H,H59I), C605(H60A,H60B,H60C),
 C606(H60D,H60E,H60F), C607(H60G,H60H,H60I), C615(H61A,H61B,H61C), C616(H61D,
 H61E,H61F), C617(H61G,H61H,H61I), C625(H62A,H62B,H62C), C626(H62D,H62E,H62F),
 C627(H62G,H62H,H62I), C635(H63A,H63B,H63C), C636(H63D,H63E,H63F), C637(H63G,
 H63H,H63I), C645(H64A,H64B,H64C), C646(H64D,H64E,H64F), C647(H64G,H64H,H64I),
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C),
 C16(H16L,H16M,H16N), C17(H17L,H17M,H17N), C25(H25L,H25M,H25N), C26(H26L,H26M,
 H26N), C27(H27L,H27M,H27N), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C55(H55J,H55K,H55L), C56(H56J,H56K,H56L), C57(H57J,H57K,H57L), C65(H65J,H65K,
 H65L), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C77(H77A,H77B,H77C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C),
 C87(H87A,H87B,H87C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C97(H97A,H97B,
 H97C), C105(H10A,H10B,H10C), C106(H10D,H10E,H10F), C107(H10G,H10H,H10I),
 C115(H11A,H11B,H11C), C116(H11D,H11E,H11F), C117(H11G,H11H,H11I), C125(H12A,
 H12B,H12C), C126(H12D,H12E,H12F), C127(H12G,H12H,H12I), C135(H13A,H13B,H13C),
 C136(H13D,H13E,H13F), C137(H13G,H13H,H13I), C145(H14E,H14F,H14G), C146(H14H,
 H14I,H14J), C147(H14K,H14L,H14M), C155(H15D,H15E,H15F), C156(H15G,H15H,H15I),
 C157(H15J,H15K,H15L), C315(H31A,H31B,H31C), C316(H31D,H31E,H31F), C317(H31G,
 H31H,H31I), C325(H32A,H32B,H32C), C326(H32D,H32E,H32F), C327(H32G,H32H,H32I),
 C335(H33A,H33B,H33C), C336(H33D,H33E,H33F), C337(H33G,H33H,H33I), C345(H34A,
 H34B,H34C), C346(H34D,H34E,H34F), C347(H34G,H34H,H34I), C355(H35D,H35E,H35F),
 C356(H35G,H35H,H35I), C357(H35J,H35K,H35L), C365(H36D,H36E,H36F), C366(H36G,
 H36H,H36I), C367(H36J,H36K,H36L), C375(H37D,H37E,H37F), C376(H37G,H37H,H37I),
 C377(H37J,H37K,H37L), C385(H38A,H38B,H38C), C386(H38D,H38E,H38F), C387(H38G,
 H38H,H38I), C395(H39A,H39B,H39C), C396(H39D,H39E,H39F), C397(H39G,H39H,H39I),
 C405(H40A,H40B,H40C), C406(H40D,H40E,H40F), C407(H40G,H40H,H40I), C415(H41A,
 H41B,H41C), C416(H41D,H41E,H41F), C417(H41G,H41H,H41I), C425(H42A,H42B,H42C),
 C426(H42D,H42E,H42F), C427(H42G,H42H,H42I), C435(H43A,H43B,H43C), C436(H43D,
 H43E,H43F), C437(H43G,H43H,H43I), C445(H44A,H44B,H44C), C446(H44D,H44E,H44F),
 C447(H44G,H44H,H44I), C455(H45D,H45E,H45F), C456(H45G,H45H,H45I), C457(H45J,
 H45K,H45L), C465(H46D,H46E,H46F), C466(H46G,H46H,H46I), C467(H46J,H46K,H46L),
 C51(H51J,H51K,H51L), C1W(H1WA,H1WB,H1WC), C2E(H2EA,H2EB,H2EC), C3N(H3NA,H3NB,
 H3NC), C62(H62J,H62K,H62L), C71(H71U,H71V,H71W), C1(H1A,H1C,H1F), C3W(H3WA,
 H3WB,H3WC), C49(H49J,H49K,H49L)
10.c Aromatic/amide H refined with riding coordinates:
 C802(H802), C803(H803), C805(H805), C806(H806), C828(H828), C827(H827),
 C825(H825), C824(H824), C833(H833), C831(H831), C830(H830), C834(H834),
 C7X(H7X), C6X(H6X), C4X(H4X), C3X(H3X), C5Y(H5Y), C6Y(H6Y), C7Y(H7Y), C2Y(H2Y),
  C9Z(H9Z), C13Z(H13Z), C12Z(H12Z), C10Z(H10Z), C12{(H12{), C10{(H10{),
 C9{(H9{), C13{(H13{), C35Z(H35Z), C31Z(H31Z), C33Z(H33Z), C34Z(H34Z), C2L(H2L),
  C2J(H2J), C2I(H2I), C2M(H2M), C2N(H2N), C2R(H2R), C2P(H2PA), C2Q(H2Q),
 C706(H706), C705(H705), C703(H703), C702(H702), C728(H728), C727(H2K),
 C725(H725), C724(H724), C730(H730), C734(H734), C733(H733), C731(H2PB),
 C1B(H1B), C1D(H1D), C1E(H1E), C1Z(H1Z), C1R(H1R), C1S(H1S), C1V(H1V), C1T(H1T),
  C9(H9), C11(H11), C12(H12), C19(H19), C2W(H2W), C2Z(H2Z), C2V(H2V), C2X(H2X),
 C2T(H2T), C21(H21), C2C(H2C), C100(H100), C2B(H2B), C28(H28), C42(H42),
 C178(H178), C3C(H3C), C2G(H2G), C3B(H3B), C3J(H3J), C128(H128), C80(H80),
 C3P(H3P), C3Q(H3Q), C3G(H3G), C3H(H3H), C3I(H3I), C3K(H3K), C3M(H3M), C1Y(H1Y),
  C38(H38), C3F(H3F), C102(H102), C2D(H2D), C3A(H3A), C30(H30), C32(H32),
 C31(H31), C119(H119), C3R(H3R), C3S(H3S), C3T(H3T), C3U(H3U), C3V(H3V),
 C3Y(H3Y), C40(H40), C41(H41), C48(H48), C60(H60)
10.d Fitted hexagon refined as free rotating group:
 C801(C802,C803,C804,C805,C806), C823(C828,C827,C826,C825,C824), C833(N832,
 C831,C830,C829,C834), N2X(C7X,C6X,C5X,C4X,C3X), C5Y(C4Y,C6Y,C7Y,N3Y,C2Y),
 C9Z(C8Z,C13Z,C12Z,C11Z,C10Z), C12{(C11{,C10{,C9{,C8{,C13{), C30Z(C35Z,C31Z,
 C32Z,C33Z,C34Z), C2L(C2K,C2J,C2I,C2H,C2M), C2N(C2R,N7,C2P,C2Q,C2O), C701(C706,
 C705,C704,C703,C702), C723(C728,C727,C726,C725,C724), C730(C729,C734,C733,N732,
 C731), C1A(C1B,C1D,N1E,C1E,C1Z), C1R(C930,C1S,C1V,C1U,C1T), C9(C10,C11,C12,C18,
 C19), C2U(C2W,C2Z,C2V,C2X,C2T), C21(C2C,C100,C2B,C79,C28), C42(C3E,C178,C3C,
 C2G,C3B), C3J(C128,C3O,C80,C3P,C3Q), C3G(C3H,C3I,C3K,C3L,C3M), C1Y(C141,C38,
 C3F,C102,C2D), C3A(C30,C32,C31,C119,C22), C1X(C3R,C3S,C3T,C3U,C3V), C3Y(C3Z,
 C40,C41,C48,C60)
;