#------------------------------------------------------------------------------
#$Date: 2025-08-05 23:58:11 +0300 (Tue, 05 Aug 2025) $
#$Revision: 301511 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/47/7134707.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_7134707
loop_
_publ_author_name
'Geue, Niklas'
'Renningholtz, Tim'
'Whitehead, George F. S.'
'Timco, Grigore A.'
'Trujillo, Cristina'
'Barran, Perdita E.'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Energetics of carboxylate-metal bonds in polymetallic rings.
;
_journal_issue                   59
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11049
_journal_page_last               11052
_journal_paper_doi               10.1039/d5cc01911g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety
'C208 H272 Cr7 F8 Ni O80, C6 H16 N, 16[C2H3N], 2.5[C2H3N]'
_chemical_formula_sum            'C251 H343.5 Cr7 F8 N19.5 Ni O80'
_chemical_formula_weight         5488.64
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-17
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-03-17 deposited with the CCDC.	2025-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.7607(9)
_cell_length_b                   26.7607(9)
_cell_length_c                   40.561(3)
_cell_measurement_reflns_used    20977
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      53.0110
_cell_measurement_theta_min      2.2500
_cell_volume                     29047(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection
'PROGRAM:BIS 2011.12.3.0/19-Dec-2011 && APEX2_2013.4-1                           '
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.31 218.72   1.20   10.00    --   60.00  73.87 169.21  157
  2  ω    117.11 228.72   1.20   10.00    --   70.00  73.87  14.21   93
  3  ω     75.74 205.34   1.20   10.00    --   60.00  73.87  94.21  108
  4  ω     -4.49 119.11   1.20   10.00    --   25.00  73.87-130.79  103
  5  ω     -1.77  73.83   1.20   10.00    --    3.00  73.87 124.21   63
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0494691000
_diffrn_orient_matrix_UB_12      -0.0224492000
_diffrn_orient_matrix_UB_13      -0.0124480000
_diffrn_orient_matrix_UB_21      -0.0202037000
_diffrn_orient_matrix_UB_22      0.0005705000
_diffrn_orient_matrix_UB_23      -0.0355197000
_diffrn_orient_matrix_UB_31      0.0211467000
_diffrn_orient_matrix_UB_32      0.0530219000
_diffrn_orient_matrix_UB_33      -0.0049042000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            75476
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        53.904
_diffrn_reflns_theta_max         53.904
_diffrn_reflns_theta_min         2.178
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
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    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             11576
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.215
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         8330
_refine_ls_number_restraints     2210
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1898P)²+14.8511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2616
_refine_ls_wR_factor_ref         0.2997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4900
_reflns_number_total             8330
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc01911g2.cif
_cod_data_source_block           xrepw301
_cod_depositor_comments
'Adding full bibliography for 7134703--7134709.cif.'
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'C251 H343.50 Cr7 F8 N19.50 Ni O80'
_cod_database_code               7134707
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.577
_shelx_estimated_absorpt_t_min   0.456
_olex2_refinement_description
;
1. Shared sites
{C1, C1A}
{Cr1, Ni1}
{Cr2, Ni2}
2. Restrained distances
 C50-C49 = C24A-C23A = C24-C23 = C37-C36 = C11A-C10A = C11-C10
 1.54 with sigma of 0.02
 C54-C53 = C55-C54 = C57-C56 = C58-C57
 1.54 with sigma of 0.02
 C55-C53 = N1-C54 = C56-C55 = N1-C57 = C58-C56
 2.45 with sigma of 0.02
 N1-C56 = N1-C55
 1.45 with sigma of 0.02
 C2-C1 \\sim C2A-C1
 with sigma of 0.02
 O9-C23 \\sim O9-C23A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(Cr1) = Uanis(Ni1)
Uanis(Cr2) = Uanis(Ni2)
Uanis(C1) = Uanis(C1A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C23, C24} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C23A, C24A}
{O1, O2, O3, O4, O5, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13}
sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11, O12, O13, O14, O15, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36,
C37, C38, C39}
{O1, O2, O3, O4, O5, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13}
sigma for 1-2: 0.02, 1-3: 0.04
as in
{O16, O17, O18, O19, O20, C40, C41, C42, C43, C44, C45, C46, C47, C48, C49,
C50, C51, C52}
{O3, O4, O5, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13} sigma for
1-2: 0.02, 1-3: 0.04
as in
{O3A, O4A, O5A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A,
C13A}
{O1, O2, O3, O4, O5, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13}
sigma for 1-2: 0.02, 1-3: 0.04
as in
{O6, O7, O8, O9, O10, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24,
C25, C26}
6. Others
 Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
 Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=
 Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=
 Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=
 Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(2)
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=
 Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(2)
 Fixed Sof: Cr1(0.875) Cr2(0.875) Ni1(0.125) Ni2(0.125) H58A(0.25) H58C(0.25)
 H58B(0.25) C54(0.25) H54A(0.25) H54B(0.25) C53(0.25) H53A(0.25) H53B(0.25)
 H53C(0.25) C56(0.25) H56A(0.25) H56B(0.25) N1(0.25) H1A(0.25) H1B(0.25)
 C57(0.25) H57A(0.25) H57B(0.25) C55(0.25) H55A(0.25) H55B(0.25)
7.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B), C21(H21A,H21B), C23(H23A,H23B),
 C25(H25A,H25B), C23A(H23C,H23D), C34(H34A,H34B), C36(H36A,H36B), C38(H38A,
 H38B), C47(H47A,H47B), C49(H49A,H49B), C51(H51A,H51B), C54(H54A,H54B),
 C56(H56A,H56B), N1(H1A,H1B), C57(H57A,H57B), C55(H55A,H55B), C8A(H8AA,H8AB),
 C10A(H10C,H10D), C12A(H12C,H12D)
7.b Me refined with riding coordinates:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C24A(H24D,H24E,H24F),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C48(H48A,H48B,
 H48C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C58(H58A,H58C,H58B), C53(H53A,
 H53B,H53C), C9A(H9AA,H9AB,H9AC), C11A(H11D,H11E,H11F), C13A(H13D,H13E,H13F)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C16(H16), C20(H20), C29(H29), C33(H33), C42(H42), C46(H46),
 C3A(H3A), C7A(H7A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.596
_oxdiff_exptl_absorpt_empirical_full_min 0.640
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.35997(4) 0.36948(4) 0.42557(3) 0.0815(5) Uani 0.875 1 d . U P A .
Cr2 Cr 0.24350(4) 0.41228(4) 0.41240(3) 0.0804(5) Uani 0.875 1 d . U P A .
Ni1 Ni 0.35997(4) 0.36948(4) 0.42557(3) 0.0815(5) Uani 0.125 1 d . U P A .
Ni2 Ni 0.24350(4) 0.41228(4) 0.41240(3) 0.0804(5) Uani 0.125 1 d . U P A .
F1 F 0.28878(12) 0.36418(11) 0.43101(8) 0.0748(10) Uani 1 1 d . U . . .
F2 F 0.19702(12) 0.35795(12) 0.40673(9) 0.0774(10) Uani 1 1 d . U . . .
O1 O 0.35227(16) 0.39489(17) 0.38123(12) 0.0866(13) Uani 1 1 d D U . . .
O2 O 0.27081(17) 0.39992(16) 0.36823(11) 0.0873(13) Uani 1 1 d D U . . .
O3 O 0.4467(7) 0.4064(10) 0.2757(6) 0.195(8) Uani 0.538(12) 1 d D U P A 1
O4 O 0.3792(9) 0.4193(9) 0.2292(4) 0.207(8) Uani 0.538(12) 1 d D U P A 1
O5 O 0.2818(8) 0.4259(9) 0.2440(5) 0.194(7) Uani 0.538(12) 1 d D U P A 1
C1 C 0.3170(3) 0.3979(3) 0.36064(18) 0.0877(19) Uani 0.538(12) 1 d D U P A 1
C2 C 0.3311(7) 0.400(3) 0.3259(3) 0.112(5) Uani 0.538(12) 1 d D U P A 1
C3 C 0.3816(7) 0.4054(12) 0.3188(4) 0.139(7) Uani 0.538(12) 1 d D U P A 1
H3 H 0.405073 0.408111 0.336251 0.167 Uiso 0.538(12) 1 calc R U P A 1
C4 C 0.3978(7) 0.4072(12) 0.2863(4) 0.162(7) Uani 0.538(12) 1 d D U P A 1
C5 C 0.3626(7) 0.4130(12) 0.2616(5) 0.176(7) Uani 0.538(12) 1 d D U P A 1
C6 C 0.3129(7) 0.4172(13) 0.2694(4) 0.163(7) Uani 0.538(12) 1 d D U P A 1
C7 C 0.2967(8) 0.4105(16) 0.3023(4) 0.137(7) Uani 0.538(12) 1 d D U P A 1
H7 H 0.262313 0.413697 0.307878 0.165 Uiso 0.538(12) 1 calc R U P A 1
C8 C 0.4829(10) 0.3898(16) 0.2992(9) 0.202(11) Uani 0.538(12) 1 d D U P A 1
H8A H 0.469592 0.361215 0.311996 0.242 Uiso 0.538(12) 1 calc R U P A 1
H8B H 0.491020 0.417120 0.314789 0.242 Uiso 0.538(12) 1 calc R U P A 1
C9 C 0.5311(12) 0.3736(19) 0.2799(13) 0.206(15) Uani 0.538(12) 1 d D U P A 1
H9A H 0.556466 0.362024 0.295554 0.309 Uiso 0.538(12) 1 calc R U P A 1
H9B H 0.522701 0.346409 0.264662 0.309 Uiso 0.538(12) 1 calc R U P A 1
H9C H 0.544051 0.402110 0.267445 0.309 Uiso 0.538(12) 1 calc R U P A 1
C10 C 0.3830(12) 0.4722(11) 0.2194(6) 0.241(11) Uani 0.538(12) 1 d D U P A 1
H10A H 0.353813 0.491199 0.227672 0.289 Uiso 0.538(12) 1 calc R U P A 1
H10B H 0.383935 0.475167 0.195047 0.289 Uiso 0.538(12) 1 calc R U P A 1
C11 C 0.4305(13) 0.4921(13) 0.2342(10) 0.332(18) Uani 0.538(12) 1 d D U P A 1
H11A H 0.434404 0.527394 0.228240 0.498 Uiso 0.538(12) 1 calc R U P A 1
H11B H 0.428989 0.488957 0.258254 0.498 Uiso 0.538(12) 1 calc R U P A 1
H11C H 0.458972 0.473000 0.225780 0.498 Uiso 0.538(12) 1 calc R U P A 1
C12 C 0.2290(8) 0.4239(12) 0.2494(4) 0.190(9) Uani 0.538(12) 1 d D U P A 1
H12A H 0.217989 0.453167 0.262401 0.228 Uiso 0.538(12) 1 calc R U P A 1
H12B H 0.220129 0.393163 0.261714 0.228 Uiso 0.538(12) 1 calc R U P A 1
C13 C 0.2041(9) 0.4238(14) 0.2160(5) 0.302(16) Uani 0.538(12) 1 d D U P A 1
H13A H 0.167715 0.422470 0.218870 0.453 Uiso 0.538(12) 1 calc R U P A 1
H13B H 0.213062 0.454399 0.204110 0.453 Uiso 0.538(12) 1 calc R U P A 1
H13C H 0.215192 0.394644 0.203426 0.453 Uiso 0.538(12) 1 calc R U P A 1
O6 O 0.35924(16) 0.43727(17) 0.44370(12) 0.0893(14) Uani 1 1 d D U . . .
O7 O 0.28957(17) 0.46751(15) 0.41977(12) 0.0849(13) Uani 1 1 d D U . . .
O8 O 0.4451(3) 0.5946(3) 0.4823(3) 0.228(4) Uani 1 1 d D U . . .
O9 O 0.3753(3) 0.6657(2) 0.4799(2) 0.193(3) Uani 1 1 d D U . . .
O10 O 0.2840(2) 0.6457(2) 0.45947(19) 0.153(2) Uani 1 1 d D U . . .
C14 C 0.3294(3) 0.4722(2) 0.43669(17) 0.0813(18) Uani 1 1 d D U . . .
C15 C 0.3412(2) 0.5231(2) 0.44822(19) 0.090(2) Uani 1 1 d D U . . .
C16 C 0.3886(3) 0.5325(3) 0.4608(2) 0.107(2) Uani 1 1 d D U . . .
H16 H 0.412740 0.506606 0.462799 0.129 Uiso 1 1 calc R U . . .
C17 C 0.3994(3) 0.5811(3) 0.4705(3) 0.144(3) Uani 1 1 d D U . . .
C18 C 0.3638(4) 0.6180(3) 0.4697(3) 0.149(3) Uani 1 1 d D U . . .
C19 C 0.3165(3) 0.6078(3) 0.4591(2) 0.123(3) Uani 1 1 d D U . . .
C20 C 0.3052(3) 0.5591(3) 0.4481(2) 0.104(2) Uani 1 1 d D U . . .
H20 H 0.272487 0.551476 0.440578 0.125 Uiso 1 1 calc R U . . .
C21 C 0.4759(4) 0.5619(5) 0.4968(4) 0.208(5) Uani 1 1 d D U . . .
H21A H 0.486127 0.536408 0.480404 0.250 Uiso 1 1 calc R U . . .
H21B H 0.457695 0.544539 0.514691 0.250 Uiso 1 1 calc R U . . .
C22 C 0.5216(4) 0.5862(4) 0.5108(3) 0.187(5) Uani 1 1 d D U . . .
H22A H 0.542872 0.560760 0.521067 0.281 Uiso 1 1 calc R U . . .
H22B H 0.540205 0.602807 0.493066 0.281 Uiso 1 1 calc R U . . .
H22C H 0.511769 0.610939 0.527358 0.281 Uiso 1 1 calc R U . . .
C23 C 0.3912(10) 0.6952(7) 0.4507(5) 0.186(9) Uani 0.537(18) 1 d D U P B 1
H23A H 0.416425 0.675981 0.438146 0.223 Uiso 0.537(18) 1 calc R U P B 1
H23B H 0.361989 0.700591 0.436126 0.223 Uiso 0.537(18) 1 calc R U P B 1
C24 C 0.4125(8) 0.7441(6) 0.4601(6) 0.194(11) Uani 0.537(18) 1 d D U P B 1
H24A H 0.422398 0.762271 0.440158 0.291 Uiso 0.537(18) 1 calc R U P B 1
H24B H 0.387356 0.763464 0.472120 0.291 Uiso 0.537(18) 1 calc R U P B 1
H24C H 0.441776 0.738860 0.474138 0.291 Uiso 0.537(18) 1 calc R U P B 1
C25 C 0.2341(4) 0.6359(3) 0.4492(3) 0.167(4) Uani 1 1 d D U . . .
H25A H 0.219257 0.608850 0.462740 0.201 Uiso 1 1 calc R U . . .
H25B H 0.233360 0.625549 0.425805 0.201 Uiso 1 1 calc R U . . .
C26 C 0.2056(5) 0.6836(4) 0.4539(4) 0.228(7) Uani 1 1 d D U . . .
H26A H 0.170765 0.678679 0.447140 0.343 Uiso 1 1 calc R U . . .
H26B H 0.206658 0.693365 0.477174 0.343 Uiso 1 1 calc R U . . .
H26C H 0.220691 0.709982 0.440421 0.343 Uiso 1 1 calc R U . . .
C23A C 0.4131(10) 0.6965(12) 0.4624(7) 0.211(10) Uani 0.463(18) 1 d D U P B 2
H23C H 0.442585 0.676967 0.455136 0.253 Uiso 0.463(18) 1 calc R U P B 2
H23D H 0.423772 0.726180 0.475124 0.253 Uiso 0.463(18) 1 calc R U P B 2
C24A C 0.3784(11) 0.7088(10) 0.4349(9) 0.193(11) Uani 0.463(18) 1 d D U P B 2
H24D H 0.395504 0.730300 0.418909 0.289 Uiso 0.463(18) 1 calc R U P B 2
H24E H 0.367623 0.677962 0.424004 0.289 Uiso 0.463(18) 1 calc R U P B 2
H24F H 0.349112 0.726386 0.443671 0.289 Uiso 0.463(18) 1 calc R U P B 2
O11 O 0.19543(17) 0.45968(16) 0.39383(12) 0.0916(14) Uani 1 1 d D U . . .
O12 O 0.12531(16) 0.43175(17) 0.41804(12) 0.0886(14) Uani 1 1 d D U . . .
O13 O 0.1409(4) 0.6268(4) 0.3499(4) 0.291(6) Uani 1 1 d D U . . .
O14 O 0.0360(3) 0.6223(4) 0.3515(3) 0.240(5) Uani 1 1 d D U . . .
O15 O -0.0092(2) 0.5443(3) 0.3792(2) 0.189(3) Uani 1 1 d D U . . .
C27 C 0.1497(3) 0.4632(2) 0.40101(19) 0.086(2) Uani 1 1 d D U . . .
C28 C 0.1214(3) 0.5059(3) 0.3884(2) 0.105(2) Uani 1 1 d D U . . .
C29 C 0.1459(3) 0.5469(3) 0.3761(3) 0.145(4) Uani 1 1 d D U . . .
H29 H 0.181405 0.548368 0.375980 0.174 Uiso 1 1 calc R U . . .
C30 C 0.1176(4) 0.5862(4) 0.3640(3) 0.194(5) Uani 1 1 d D U . . .
C31 C 0.0656(4) 0.5838(4) 0.3650(3) 0.181(5) Uani 1 1 d D U . . .
C32 C 0.0410(3) 0.5430(4) 0.3780(3) 0.146(3) Uani 1 1 d D U . . .
C33 C 0.0699(3) 0.5034(3) 0.3906(2) 0.124(3) Uani 1 1 d D U . . .
H33 H 0.054185 0.475386 0.400561 0.149 Uiso 1 1 calc R U . . .
C34 C 0.1478(11) 0.6683(8) 0.3709(5) 0.407(12) Uani 1 1 d D U . . .
H34A H 0.162737 0.657078 0.391956 0.488 Uiso 1 1 calc R U . . .
H34B H 0.115080 0.683846 0.375803 0.488 Uiso 1 1 calc R U . . .
C35 C 0.1824(12) 0.7073(9) 0.3546(9) 0.57(2) Uani 1 1 d D U . . .
H35A H 0.186828 0.735786 0.369460 0.848 Uiso 1 1 calc R U . . .
H35B H 0.214988 0.692044 0.350001 0.848 Uiso 1 1 calc R U . . .
H35C H 0.167403 0.718772 0.333873 0.848 Uiso 1 1 calc R U . . .
C36 C 0.0204(7) 0.6108(7) 0.3177(4) 0.311(10) Uani 1 1 d D U . . .
H36A H -0.002538 0.581716 0.317817 0.374 Uiso 1 1 calc R U . . .
H36B H 0.049950 0.602016 0.304228 0.374 Uiso 1 1 calc R U . . .
C37 C -0.0055(12) 0.6551(9) 0.3029(7) 0.52(2) Uani 1 1 d D U . . .
H37A H -0.015914 0.647166 0.280367 0.775 Uiso 1 1 calc R U . . .
H37B H -0.035023 0.663391 0.316188 0.775 Uiso 1 1 calc R U . . .
H37C H 0.017355 0.683648 0.302628 0.775 Uiso 1 1 calc R U . . .
C38 C -0.0346(4) 0.5050(5) 0.3982(4) 0.235(7) Uani 1 1 d D U . . .
H38A H -0.024027 0.471956 0.389731 0.282 Uiso 1 1 calc R U . . .
H38B H -0.023985 0.507211 0.421564 0.282 Uiso 1 1 calc R U . . .
C39 C -0.0882(4) 0.5082(7) 0.3967(5) 0.325(12) Uani 1 1 d D U . . .
H39A H -0.102886 0.481081 0.409791 0.487 Uiso 1 1 calc R U . . .
H39B H -0.099086 0.540424 0.405613 0.487 Uiso 1 1 calc R U . . .
H39C H -0.099127 0.505143 0.373756 0.487 Uiso 1 1 calc R U . . .
O16 O 0.21897(16) 0.42439(15) 0.45715(11) 0.0803(12) Uani 1 1 d D U . . .
O17 O 0.15828(17) 0.37069(16) 0.47041(11) 0.0829(13) Uani 1 1 d D U . . .
O18 O 0.2903(3) 0.4851(3) 0.56351(16) 0.175(3) Uani 1 1 d D U . . .
O19 O 0.2313(4) 0.4479(4) 0.61015(19) 0.223(4) Uani 1 1 d D U . . .
O20 O 0.1549(3) 0.3893(3) 0.59624(16) 0.160(3) Uani 1 1 d D U . . .
C40 C 0.1928(3) 0.4011(3) 0.47802(18) 0.0804(18) Uani 1 1 d D U . . .
C41 C 0.2027(3) 0.4104(3) 0.51278(18) 0.094(2) Uani 1 1 d D U . . .
C42 C 0.2426(3) 0.4423(3) 0.52027(19) 0.112(3) Uani 1 1 d D U . . .
H42 H 0.263418 0.455048 0.503254 0.135 Uiso 1 1 calc R U . . .
C43 C 0.2513(4) 0.4550(4) 0.5529(2) 0.138(3) Uani 1 1 d D U . . .
C44 C 0.2212(4) 0.4362(4) 0.5776(2) 0.148(4) Uani 1 1 d D U . . .
C45 C 0.1828(4) 0.4041(4) 0.5703(2) 0.131(3) Uani 1 1 d D U . . .
C46 C 0.1727(3) 0.3918(3) 0.53748(19) 0.103(2) Uani 1 1 d D U . . .
H46 H 0.145288 0.370748 0.532226 0.123 Uiso 1 1 calc R U . . .
C47 C 0.3247(4) 0.5004(5) 0.5385(2) 0.180(5) Uani 1 1 d D U . . .
H47A H 0.307569 0.521153 0.521721 0.216 Uiso 1 1 calc R U . . .
H47B H 0.339376 0.470874 0.527392 0.216 Uiso 1 1 calc R U . . .
C48 C 0.3653(5) 0.5306(6) 0.5560(3) 0.238(8) Uani 1 1 d D U . . .
H48A H 0.389996 0.542041 0.539777 0.357 Uiso 1 1 calc R U . . .
H48B H 0.350170 0.559606 0.566832 0.357 Uiso 1 1 calc R U . . .
H48C H 0.381812 0.509587 0.572474 0.357 Uiso 1 1 calc R U . . .
C49 C 0.2102(8) 0.4962(7) 0.6201(4) 0.319(10) Uani 1 1 d D U . . .
H49A H 0.173339 0.493572 0.620914 0.383 Uiso 1 1 calc R U . . .
H49B H 0.218956 0.521733 0.603407 0.383 Uiso 1 1 calc R U . . .
C50 C 0.2288(10) 0.5125(9) 0.6526(5) 0.422(16) Uani 1 1 d D U . . .
H50A H 0.213926 0.544775 0.658317 0.633 Uiso 1 1 calc R U . . .
H50B H 0.219688 0.487633 0.669315 0.633 Uiso 1 1 calc R U . . .
H50C H 0.265294 0.515787 0.651812 0.633 Uiso 1 1 calc R U . . .
C51 C 0.1141(4) 0.3565(4) 0.5909(3) 0.157(4) Uani 1 1 d D U . . .
H51A H 0.125956 0.324650 0.581300 0.189 Uiso 1 1 calc R U . . .
H51B H 0.089869 0.371811 0.575400 0.189 Uiso 1 1 calc R U . . .
C52 C 0.0894(4) 0.3472(5) 0.6242(3) 0.188(5) Uani 1 1 d D U . . .
H52A H 0.060942 0.324637 0.621319 0.282 Uiso 1 1 calc R U . . .
H52B H 0.113707 0.332084 0.639226 0.282 Uiso 1 1 calc R U . . .
H52C H 0.077771 0.379048 0.633351 0.282 Uiso 1 1 calc R U . . .
C58 C 0.250000 0.250000 0.5086(4) 0.163(8) Uani 1 4 d DS TU P . .
H58A H 0.227004 0.259151 0.526454 0.245 Uiso 0.25 1 calc R U P C -1
H58C H 0.258833 0.214585 0.510606 0.245 Uiso 0.25 1 calc R U P C -1
H58B H 0.280330 0.270386 0.510207 0.245 Uiso 0.25 1 calc R U P C -1
C54 C 0.235(4) 0.267(3) 0.3562(6) 0.100(11) Uani 0.25 1 d D U P D -1
H54A H 0.245076 0.302803 0.354016 0.119 Uiso 0.25 1 calc R U P D -1
H54B H 0.197763 0.266250 0.357866 0.119 Uiso 0.25 1 calc R U P D -1
C53 C 0.253(3) 0.2369(12) 0.3261(5) 0.091(13) Uani 0.25 1 d D U P D -1
H53A H 0.238053 0.250887 0.305897 0.137 Uiso 0.25 1 calc R U P D -1
H53B H 0.289154 0.238427 0.324669 0.137 Uiso 0.25 1 calc R U P D -1
H53C H 0.242055 0.202038 0.328502 0.137 Uiso 0.25 1 calc R U P D -1
C56 C 0.259(2) 0.245(3) 0.4474(5) 0.091(8) Uani 0.25 1 d D U P D -1
H56A H 0.293795 0.255495 0.452966 0.110 Uiso 0.25 1 calc R U P D -1
H56B H 0.258786 0.208770 0.444294 0.110 Uiso 0.25 1 calc R U P D -1
N1 N 0.244(3) 0.2699(11) 0.4168(5) 0.101(9) Uani 0.25 1 d D U P D -1
H1A H 0.210215 0.273348 0.416963 0.121 Uiso 0.25 1 calc R U P D -1
H1B H 0.257493 0.301096 0.416413 0.121 Uiso 0.25 1 calc R U P D -1
C57 C 0.2249(11) 0.259(2) 0.4756(5) 0.103(9) Uani 0.25 1 d D U P D -1
H57A H 0.194014 0.238924 0.474189 0.123 Uiso 0.25 1 calc R U P D -1
H57B H 0.215533 0.294783 0.473790 0.123 Uiso 0.25 1 calc R U P D -1
C55 C 0.258(3) 0.244(3) 0.3865(5) 0.089(9) Uani 0.25 1 d D U P D -1
H55A H 0.248082 0.208652 0.387951 0.107 Uiso 0.25 1 calc R U P D -1
H55B H 0.295155 0.245097 0.384146 0.107 Uiso 0.25 1 calc R U P D -1
O3A O 0.4445(8) 0.3763(9) 0.2750(6) 0.157(7) Uani 0.462(12) 1 d D U P A 2
O4A O 0.3735(11) 0.3870(11) 0.2273(5) 0.223(9) Uani 0.462(12) 1 d D U P A 2
O5A O 0.2782(9) 0.3960(10) 0.2423(5) 0.195(8) Uani 0.462(12) 1 d D U P A 2
C1A C 0.3170(3) 0.3979(3) 0.36064(18) 0.0877(19) Uani 0.462(12) 1 d D U P A 2
C2A C 0.3315(9) 0.399(3) 0.3257(3) 0.113(5) Uani 0.462(12) 1 d D U P A 2
C3A C 0.3807(8) 0.3868(12) 0.3178(5) 0.115(7) Uani 0.462(12) 1 d D U P A 2
H3A H 0.404318 0.381539 0.334920 0.138 Uiso 0.462(12) 1 calc R U P A 2
C4A C 0.3954(8) 0.3824(13) 0.2850(5) 0.158(7) Uani 0.462(12) 1 d D U P A 2
C5A C 0.3605(9) 0.3924(16) 0.2604(5) 0.182(7) Uani 0.462(12) 1 d D U P A 2
C6A C 0.3104(8) 0.3968(15) 0.2681(4) 0.165(7) Uani 0.462(12) 1 d D U P A 2
C7A C 0.2959(9) 0.3969(19) 0.3017(4) 0.135(8) Uani 0.462(12) 1 d D U P A 2
H7A H 0.261562 0.395705 0.307420 0.162 Uiso 0.462(12) 1 calc R U P A 2
C8A C 0.4805(11) 0.3637(15) 0.3001(9) 0.162(10) Uani 0.462(12) 1 d D U P A 2
H8AA H 0.469054 0.334294 0.312880 0.194 Uiso 0.462(12) 1 calc R U P A 2
H8AB H 0.485202 0.392030 0.315470 0.194 Uiso 0.462(12) 1 calc R U P A 2
C9A C 0.5308(11) 0.351(2) 0.2819(16) 0.216(19) Uani 0.462(12) 1 d D U P A 2
H9AA H 0.556433 0.342636 0.298128 0.324 Uiso 0.462(12) 1 calc R U P A 2
H9AB H 0.525647 0.323362 0.266784 0.324 Uiso 0.462(12) 1 calc R U P A 2
H9AC H 0.541720 0.380830 0.269362 0.324 Uiso 0.462(12) 1 calc R U P A 2
C10A C 0.3561(12) 0.4282(14) 0.2060(8) 0.255(12) Uani 0.462(12) 1 d D U P A 2
H10C H 0.329093 0.446571 0.217475 0.306 Uiso 0.462(12) 1 calc R U P A 2
H10D H 0.342058 0.414159 0.185443 0.306 Uiso 0.462(12) 1 calc R U P A 2
C11A C 0.3972(17) 0.4641(16) 0.1975(12) 0.328(18) Uani 0.462(12) 1 d D U P A 2
H11D H 0.383886 0.490689 0.183401 0.492 Uiso 0.462(12) 1 calc R U P A 2
H11E H 0.410788 0.478667 0.217733 0.492 Uiso 0.462(12) 1 calc R U P A 2
H11F H 0.423754 0.446253 0.185699 0.492 Uiso 0.462(12) 1 calc R U P A 2
C12A C 0.2295(10) 0.3748(14) 0.2463(8) 0.229(10) Uani 0.462(12) 1 d D U P A 2
H12C H 0.204004 0.396269 0.235659 0.275 Uiso 0.462(12) 1 calc R U P A 2
H12D H 0.221170 0.371767 0.270036 0.275 Uiso 0.462(12) 1 calc R U P A 2
C13A C 0.231(2) 0.3238(16) 0.2302(12) 0.46(3) Uani 0.462(12) 1 d D U P A 2
H13D H 0.197774 0.307913 0.232457 0.685 Uiso 0.462(12) 1 calc R U P A 2
H13E H 0.238850 0.327399 0.206826 0.685 Uiso 0.462(12) 1 calc R U P A 2
H13F H 0.255936 0.303012 0.241042 0.685 Uiso 0.462(12) 1 calc R U P A 2
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'
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
_geom_angle_publ_flag
F1 Cr1 F2 87.13(14) . 4 ?
F1 Cr1 O1 91.56(17) . . ?
F1 Cr1 O6 90.88(16) . . ?
F1 Cr1 O12 177.59(19) . 4 ?
F1 Cr1 O17 90.59(16) . 4 ?
F2 Cr1 O6 177.54(18) 4 . ?
F2 Cr1 O12 91.80(17) 4 4 ?
F2 Cr1 O17 91.23(17) 4 4 ?
O1 Cr1 F2 87.32(17) . 4 ?
O1 Cr1 O6 91.3(2) . . ?
O1 Cr1 O12 86.2(2) . 4 ?
O1 Cr1 O17 177.34(19) . 4 ?
O6 Cr1 O17 90.2(2) . 4 ?
O12 Cr1 O6 90.13(19) 4 . ?
O12 Cr1 O17 91.59(19) 4 4 ?
F1 Cr2 F2 87.05(14) . . ?
F1 Cr2 O2 90.64(17) . . ?
F1 Cr2 O7 92.80(17) . . ?
F1 Cr2 O11 177.97(18) . . ?
F1 Cr2 O16 87.59(17) . . ?
F2 Cr2 O2 90.24(17) . . ?
F2 Cr2 O7 177.90(19) . . ?
F2 Cr2 O11 91.08(17) . . ?
F2 Cr2 O16 91.09(17) . . ?
O7 Cr2 O2 91.9(2) . . ?
O7 Cr2 O11 89.04(19) . . ?
O7 Cr2 O16 86.80(19) . . ?
O11 Cr2 O2 90.1(2) . . ?
O11 Cr2 O16 91.7(2) . . ?
O16 Cr2 O2 177.72(19) . . ?
Cr2 F1 Cr1 121.99(17) . . ?
Cr2 F2 Cr1 121.65(17) . 3 ?
C1 O1 Cr1 135.8(4) . . ?
C1A O1 Cr1 135.8(4) . . ?
C1 O2 Cr2 126.0(5) . . ?
C1A O2 Cr2 126.0(5) . . ?
C4 O3 C8 116.2(16) . . ?
C5 O4 C10 113.1(17) . . ?
C6 O5 C12 119.2(15) . . ?
O1 C1 O2 124.6(6) . . ?
O1 C1 C2 116.6(9) . . ?
O2 C1 C2 118.8(10) . . ?
C3 C2 C1 117.0(14) . . ?
C7 C2 C1 120.7(15) . . ?
C7 C2 C3 119.3(19) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(14) . . ?
C4 C3 H3 119.9 . . ?
O3 C4 C3 126.3(14) . . ?
O3 C4 C5 115.1(13) . . ?
C5 C4 C3 118.5(13) . . ?
C4 C5 O4 118.4(14) . . ?
C6 C5 O4 121.0(14) . . ?
C6 C5 C4 120.3(13) . . ?
O5 C6 C5 116.0(14) . . ?
O5 C6 C7 123.7(14) . . ?
C5 C6 C7 120.2(13) . . ?
C2 C7 C6 118.9(14) . . ?
C2 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
O3 C8 H8A 110.1 . . ?
O3 C8 H8B 110.1 . . ?
O3 C8 C9 108.0(17) . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 H10A 110.4 . . ?
O4 C10 H10B 110.4 . . ?
O4 C10 C11 107(2) . . ?
H10A C10 H10B 108.6 . . ?
C11 C10 H10A 110.4 . . ?
C11 C10 H10B 110.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 H12A 110.2 . . ?
O5 C12 H12B 110.2 . . ?
O5 C12 C13 107.4(16) . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 H12A 110.2 . . ?
C13 C12 H12B 110.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 O6 Cr1 127.4(4) . . ?
C14 O7 Cr2 133.4(4) . . ?
C21 O8 C17 122.2(9) . . ?
C18 O9 C23 108.5(11) . . ?
C18 O9 C23A 121.6(16) . . ?
C19 O10 C25 117.9(6) . . ?
O6 C14 O7 125.3(6) . . ?
O6 C14 C15 118.5(6) . . ?
O7 C14 C15 116.2(6) . . ?
C16 C15 C14 118.6(6) . . ?
C20 C15 C14 120.1(6) . . ?
C20 C15 C16 121.1(6) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 C15 117.5(7) . . ?
C17 C16 H16 121.2 . . ?
O8 C17 C16 122.2(8) . . ?
O8 C17 C18 116.1(8) . . ?
C18 C17 C16 121.7(8) . . ?
C17 C18 O9 120.4(8) . . ?
C19 C18 O9 119.2(8) . . ?
C19 C18 C17 120.4(8) . . ?
O10 C19 C18 116.6(7) . . ?
O10 C19 C20 124.4(8) . . ?
C18 C19 C20 119.0(7) . . ?
C15 C20 C19 120.1(7) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O8 C21 H21A 109.1 . . ?
O8 C21 H21B 109.1 . . ?
O8 C21 C22 112.6(11) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O9 C23 H23A 109.2 . . ?
O9 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 O9 112.1(16) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O10 C25 H25A 110.4 . . ?
O10 C25 H25B 110.4 . . ?
O10 C25 C26 106.5(8) . . ?
H25A C25 H25B 108.6 . . ?
C26 C25 H25A 110.4 . . ?
C26 C25 H25B 110.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O9 C23A H23C 113.1 . . ?
O9 C23A H23D 113.1 . . ?
O9 C23A C24A 93(2) . . ?
H23C C23A H23D 110.5 . . ?
C24A C23A H23C 113.1 . . ?
C24A C23A H23D 113.1 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C27 O11 Cr2 126.7(4) . . ?
C27 O12 Cr1 134.6(4) . 3 ?
C30 O13 C34 115.4(14) . . ?
C31 O14 C36 111.7(11) . . ?
C32 O15 C38 117.5(7) . . ?
O11 C27 O12 125.1(6) . . ?
O11 C27 C28 118.8(6) . . ?
O12 C27 C28 116.1(6) . . ?
C29 C28 C27 120.2(7) . . ?
C29 C28 C33 122.5(7) . . ?
C33 C28 C27 117.2(7) . . ?
C28 C29 H29 120.8 . . ?
C28 C29 C30 118.3(8) . . ?
C30 C29 H29 120.8 . . ?
O13 C30 C29 119.9(9) . . ?
O13 C30 C31 120.0(9) . . ?
C29 C30 C31 120.0(8) . . ?
C30 C31 O14 121.0(9) . . ?
C32 C31 O14 117.3(9) . . ?
C32 C31 C30 121.7(8) . . ?
O15 C32 C31 118.0(8) . . ?
O15 C32 C33 123.7(8) . . ?
C31 C32 C33 118.2(8) . . ?
C28 C33 C32 119.2(8) . . ?
C28 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
O13 C34 H34A 109.5 . . ?
O13 C34 H34B 109.5 . . ?
O13 C34 C35 110.6(18) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O14 C36 H36A 109.7 . . ?
O14 C36 H36B 109.7 . . ?
O14 C36 C37 109.9(16) . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O15 C38 H38A 108.9 . . ?
O15 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 O15 113.4(10) . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 O16 Cr2 136.5(4) . . ?
C40 O17 Cr1 126.0(4) . 3 ?
C43 O18 C47 115.5(7) . . ?
C44 O19 C49 112.8(12) . . ?
C45 O20 C51 119.2(8) . . ?
O16 C40 O17 123.8(7) . . ?
O16 C40 C41 117.5(6) . . ?
O17 C40 C41 118.6(6) . . ?
C42 C41 C40 117.0(7) . . ?
C46 C41 C40 122.4(7) . . ?
C46 C41 C42 120.5(7) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 C41 118.9(7) . . ?
C43 C42 H42 120.5 . . ?
C42 C43 O18 124.3(8) . . ?
C44 C43 O18 115.2(8) . . ?
C44 C43 C42 120.5(8) . . ?
C43 C44 O19 119.8(9) . . ?
C45 C44 O19 119.5(9) . . ?
C45 C44 C43 120.6(8) . . ?
O20 C45 C44 115.6(8) . . ?
O20 C45 C46 124.5(8) . . ?
C44 C45 C46 119.7(8) . . ?
C41 C46 C45 119.7(8) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
O18 C47 H47A 110.5 . . ?
O18 C47 H47B 110.5 . . ?
O18 C47 C48 106.2(8) . . ?
H47A C47 H47B 108.7 . . ?
C48 C47 H47A 110.5 . . ?
C48 C47 H47B 110.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O19 C49 H49A 109.2 . . ?
O19 C49 H49B 109.2 . . ?
O19 C49 C50 112.1(15) . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 H49A 109.2 . . ?
C50 C49 H49B 109.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O20 C51 H51A 110.2 . . ?
O20 C51 H51B 110.2 . . ?
O20 C51 C52 107.4(9) . . ?
H51A C51 H51B 108.5 . . ?
C52 C51 H51A 110.2 . . ?
C52 C51 H51B 110.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58C C58 H58B 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58C 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H54A C54 H54B 108.6 . . ?
C53 C54 H54A 110.3 . . ?
C53 C54 H54B 110.3 . . ?
C55 C54 H54A 110.3 . . ?
C55 C54 H54B 110.3 . . ?
C55 C54 C53 107.0(17) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H56A C56 H56B 108.0 . . ?
N1 C56 H56A 109.3 . . ?
N1 C56 H56B 109.3 . . ?
N1 C56 C57 112(2) . . ?
C57 C56 H56A 109.3 . . ?
C57 C56 H56B 109.3 . . ?
C56 N1 H1A 108.4 . . ?
C56 N1 H1B 108.4 . . ?
H1A N1 H1B 107.4 . . ?
C55 N1 C56 116(2) . . ?
C55 N1 H1A 108.4 . . ?
C55 N1 H1B 108.4 . . ?
C58 C57 H57A 109.4 . . ?
C58 C57 H57B 109.4 . . ?
C56 C57 C58 111.2(16) . . ?
C56 C57 H57A 109.4 . . ?
C56 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C54 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
N1 C55 C54 112(2) . . ?
N1 C55 H55A 109.2 . . ?
N1 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C4A O3A C8A 117.0(16) . . ?
C5A O4A C10A 114(2) . . ?
C6A O5A C12A 119.8(19) . . ?
O1 C1A O2 124.6(6) . . ?
O1 C1A C2A 116.2(11) . . ?
O2 C1A C2A 119.2(11) . . ?
C3A C2A C1A 117.9(17) . . ?
C7A C2A C1A 120.4(17) . . ?
C7A C2A C3A 119(2) . . ?
C2A C3A H3A 119.7 . . ?
C2A C3A C4A 120.6(15) . . ?
C4A C3A H3A 119.7 . . ?
O3A C4A C3A 124.0(15) . . ?
O3A C4A C5A 116.7(14) . . ?
C5A C4A C3A 118.5(14) . . ?
C4A C5A O4A 120.1(16) . . ?
C6A C5A O4A 117.9(16) . . ?
C6A C5A C4A 120.5(14) . . ?
O5A C6A C5A 116.2(15) . . ?
O5A C6A C7A 124.8(15) . . ?
C5A C6A C7A 118.8(14) . . ?
C2A C7A C6A 119.9(15) . . ?
C2A C7A H7A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
O3A C8A H8AA 110.4 . . ?
O3A C8A H8AB 110.4 . . ?
O3A C8A C9A 106.8(18) . . ?
H8AA C8A H8AB 108.6 . . ?
C9A C8A H8AA 110.4 . . ?
C9A C8A H8AB 110.4 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
O4A C10A H10C 109.1 . . ?
O4A C10A H10D 109.1 . . ?
O4A C10A C11A 112(2) . . ?
H10C C10A H10D 107.8 . . ?
C11A C10A H10C 109.1 . . ?
C11A C10A H10D 109.1 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
O5A C12A H12C 110.4 . . ?
O5A C12A H12D 110.4 . . ?
O5A C12A C13A 107(2) . . ?
H12C C12A H12D 108.6 . . ?
C13A C12A H12C 110.4 . . ?
C13A C12A H12D 110.4 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.923(3) . ?
Cr1 F2 1.938(3) 4 ?
Cr1 O1 1.934(5) . ?
Cr1 O6 1.958(5) . ?
Cr1 O12 1.950(5) 4 ?
Cr1 O17 1.986(5) 4 ?
Cr2 F1 1.922(3) . ?
Cr2 F2 1.927(3) . ?
Cr2 O2 1.963(5) . ?
Cr2 O7 1.948(4) . ?
Cr2 O11 1.957(4) . ?
Cr2 O16 1.957(5) . ?
O1 C1 1.263(7) . ?
O1 C1A 1.263(7) . ?
O2 C1 1.275(7) . ?
O2 C1A 1.275(7) . ?
O3 C4 1.377(13) . ?
O3 C8 1.431(15) . ?
O4 C5 1.399(13) . ?
O4 C10 1.474(17) . ?
O5 C6 1.344(13) . ?
O5 C12 1.431(15) . ?
C1 C2 1.460(12) . ?
C2 C3 1.391(16) . ?
C2 C7 1.358(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(13) . ?
C4 C5 1.385(14) . ?
C5 C6 1.370(13) . ?
C6 C7 1.418(13) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.569(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.504(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.510(16) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O6 C14 1.262(7) . ?
O7 C14 1.274(7) . ?
O8 C17 1.364(9) . ?
O8 C21 1.338(11) . ?
O9 C18 1.376(9) . ?
O9 C23 1.485(16) . ?
O9 C23A 1.485(17) . ?
O10 C19 1.336(8) . ?
O10 C25 1.424(10) . ?
C14 C15 1.474(8) . ?
C15 C16 1.391(8) . ?
C15 C20 1.363(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(9) . ?
C17 C18 1.371(10) . ?
C18 C19 1.366(10) . ?
C19 C20 1.409(9) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.499(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.476(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.500(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.490(13) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
O11 C27 1.260(7) . ?
O12 C27 1.271(7) . ?
O13 C30 1.376(10) . ?
O13 C34 1.414(15) . ?
O14 C31 1.409(10) . ?
O14 C36 1.468(15) . ?
O15 C32 1.345(9) . ?
O15 C38 1.472(10) . ?
C27 C28 1.462(8) . ?
C28 C29 1.373(9) . ?
C28 C33 1.383(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(10) . ?
C30 C31 1.394(11) . ?
C31 C32 1.379(10) . ?
C32 C33 1.407(10) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.543(15) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.498(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.437(12) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O16 C40 1.264(7) . ?
O17 C40 1.268(7) . ?
O18 C43 1.389(9) . ?
O18 C47 1.430(9) . ?
O19 C44 1.383(10) . ?
O19 C49 1.467(15) . ?
O20 C45 1.349(9) . ?
O20 C51 1.417(11) . ?
C40 C41 1.456(9) . ?
C41 C42 1.400(9) . ?
C41 C46 1.377(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(9) . ?
C43 C44 1.379(10) . ?
C44 C45 1.372(10) . ?
C45 C46 1.398(10) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.530(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.475(12) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.523(11) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58C 0.9800 . ?
C58 H58B 0.9800 . ?
C58 C57 1.519(16) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.55(2) . ?
C54 C55 1.517(18) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 N1 1.46(2) . ?
C56 C57 1.509(19) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C55 1.461(18) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O3A C4A 1.382(13) . ?
O3A C8A 1.445(15) . ?
O4A C5A 1.396(14) . ?
O4A C10A 1.476(18) . ?
O5A C6A 1.354(14) . ?
O5A C12A 1.432(16) . ?
C1A C2A 1.468(13) . ?
C2A C3A 1.392(16) . ?
C2A C7A 1.364(15) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.395(14) . ?
C4A C5A 1.393(14) . ?
C5A C6A 1.382(14) . ?
C6A C7A 1.416(14) . ?
C7A H7A 0.9500 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.569(16) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C11A 1.499(13) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.514(18) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
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
_geom_torsion_publ_flag
Cr1 O1 C1 O2 26.6(11) . . . . ?
Cr1 O1 C1 C2 -154(3) . . . . ?
Cr1 O1 C1A O2 26.6(11) . . . . ?
Cr1 O1 C1A C2A -153(4) . . . . ?
Cr1 O6 C14 O7 10.6(10) . . . . ?
Cr1 O6 C14 C15 -168.2(5) . . . . ?
Cr1 O12 C27 O11 -28.9(11) 3 . . . ?
Cr1 O12 C27 C28 149.5(6) 3 . . . ?
Cr1 O17 C40 O16 -9.6(9) 3 . . . ?
Cr1 O17 C40 C41 169.6(4) 3 . . . ?
Cr2 O2 C1 O1 12.9(10) . . . . ?
Cr2 O2 C1 C2 -166(3) . . . . ?
Cr2 O2 C1A O1 12.9(10) . . . . ?
Cr2 O2 C1A C2A -167(4) . . . . ?
Cr2 O7 C14 O6 27.9(10) . . . . ?
Cr2 O7 C14 C15 -153.3(5) . . . . ?
Cr2 O11 C27 O12 -11.0(11) . . . . ?
Cr2 O11 C27 C28 170.6(5) . . . . ?
Cr2 O16 C40 O17 -30.6(10) . . . . ?
Cr2 O16 C40 C41 150.2(5) . . . . ?
O1 C1 C2 C3 -9(6) . . . . ?
O1 C1 C2 C7 -170(4) . . . . ?
O1 C1A C2A C3A 12(7) . . . . ?
O1 C1A C2A C7A 173(4) . . . . ?
O2 C1 C2 C3 170(3) . . . . ?
O2 C1 C2 C7 10(7) . . . . ?
O2 C1A C2A C3A -168(4) . . . . ?
O2 C1A C2A C7A -7(7) . . . . ?
O3 C4 C5 O4 -2(4) . . . . ?
O3 C4 C5 C6 -176(3) . . . . ?
O4 C5 C6 O5 2(4) . . . . ?
O4 C5 C6 C7 180(3) . . . . ?
O5 C6 C7 C2 177(4) . . . . ?
C1 C2 C3 C4 180(4) . . . . ?
C1 C2 C7 C6 173(4) . . . . ?
C2 C3 C4 O3 -171(4) . . . . ?
C2 C3 C4 C5 12(5) . . . . ?
C3 C2 C7 C6 13(7) . . . . ?
C3 C4 C5 O4 174(2) . . . . ?
C3 C4 C5 C6 0(4) . . . . ?
C4 O3 C8 C9 160(3) . . . . ?
C4 C5 C6 O5 176(3) . . . . ?
C4 C5 C6 C7 -6(5) . . . . ?
C5 O4 C10 C11 78(3) . . . . ?
C5 C6 C7 C2 -1(5) . . . . ?
C6 O5 C12 C13 -168(3) . . . . ?
C7 C2 C3 C4 -20(7) . . . . ?
C8 O3 C4 C3 17(4) . . . . ?
C8 O3 C4 C5 -167(3) . . . . ?
C10 O4 C5 C4 -95(3) . . . . ?
C10 O4 C5 C6 79(3) . . . . ?
C12 O5 C6 C5 171(3) . . . . ?
C12 O5 C6 C7 -6(4) . . . . ?
O6 C14 C15 C16 11.8(10) . . . . ?
O6 C14 C15 C20 -164.6(7) . . . . ?
O7 C14 C15 C16 -167.1(7) . . . . ?
O7 C14 C15 C20 16.5(10) . . . . ?
O8 C17 C18 O9 1.3(18) . . . . ?
O8 C17 C18 C19 -178.4(11) . . . . ?
O9 C18 C19 O10 -0.3(16) . . . . ?
O9 C18 C19 C20 178.7(9) . . . . ?
O10 C19 C20 C15 179.0(8) . . . . ?
C14 C15 C16 C17 177.8(8) . . . . ?
C14 C15 C20 C19 -180.0(7) . . . . ?
C15 C16 C17 O8 -178.1(10) . . . . ?
C15 C16 C17 C18 4.3(16) . . . . ?
C16 C15 C20 C19 3.7(12) . . . . ?
C16 C17 C18 O9 179.0(10) . . . . ?
C16 C17 C18 C19 -0.6(18) . . . . ?
C17 O8 C21 C22 -174.2(12) . . . . ?
C17 C18 C19 O10 179.3(10) . . . . ?
C17 C18 C19 C20 -1.7(17) . . . . ?
C18 O9 C23 C24 -170.1(16) . . . . ?
C18 O9 C23A C24A 77(3) . . . . ?
C18 C19 C20 C15 0.1(14) . . . . ?
C19 O10 C25 C26 176.9(10) . . . . ?
C20 C15 C16 C17 -5.8(12) . . . . ?
C21 O8 C17 C16 -25(2) . . . . ?
C21 O8 C17 C18 152.4(14) . . . . ?
C23 O9 C18 C17 92.9(17) . . . . ?
C23 O9 C18 C19 -87.5(16) . . . . ?
C25 O10 C19 C18 -178.6(10) . . . . ?
C25 O10 C19 C20 2.5(15) . . . . ?
C23A O9 C18 C17 64(2) . . . . ?
C23A O9 C18 C19 -116.8(17) . . . . ?
O11 C27 C28 C29 -15.8(13) . . . . ?
O11 C27 C28 C33 166.6(8) . . . . ?
O12 C27 C28 C29 165.7(8) . . . . ?
O12 C27 C28 C33 -11.9(11) . . . . ?
O13 C30 C31 O14 0(2) . . . . ?
O13 C30 C31 C32 177.8(13) . . . . ?
O14 C31 C32 O15 -5.1(18) . . . . ?
O14 C31 C32 C33 178.0(10) . . . . ?
O15 C32 C33 C28 -179.3(10) . . . . ?
C27 C28 C29 C30 179.1(10) . . . . ?
C27 C28 C33 C32 -178.3(9) . . . . ?
C28 C29 C30 O13 -176.4(12) . . . . ?
C28 C29 C30 C31 1(2) . . . . ?
C29 C28 C33 C32 4.2(15) . . . . ?
C29 C30 C31 O14 -177.2(13) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
C30 O13 C34 C35 169.6(18) . . . . ?
C30 C31 C32 O15 177.4(12) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C31 O14 C36 C37 -173.1(18) . . . . ?
C31 C32 C33 C28 -2.6(16) . . . . ?
C32 O15 C38 C39 -177.0(15) . . . . ?
C33 C28 C29 C30 -3.4(17) . . . . ?
C34 O13 C30 C29 -97(2) . . . . ?
C34 O13 C30 C31 85(2) . . . . ?
C36 O14 C31 C30 95.6(17) . . . . ?
C36 O14 C31 C32 -82.0(15) . . . . ?
C38 O15 C32 C31 -169.5(13) . . . . ?
C38 O15 C32 C33 7.2(18) . . . . ?
O16 C40 C41 C42 -3.7(10) . . . . ?
O16 C40 C41 C46 172.0(7) . . . . ?
O17 C40 C41 C42 177.0(7) . . . . ?
O17 C40 C41 C46 -7.3(10) . . . . ?
O18 C43 C44 O19 -0.1(18) . . . . ?
O18 C43 C44 C45 -177.0(11) . . . . ?
O19 C44 C45 O20 5.0(17) . . . . ?
O19 C44 C45 C46 -179.4(10) . . . . ?
O20 C45 C46 C41 177.8(9) . . . . ?
C40 C41 C42 C43 175.6(8) . . . . ?
C40 C41 C46 C45 -176.8(8) . . . . ?
C41 C42 C43 O18 178.2(10) . . . . ?
C41 C42 C43 C44 0.4(16) . . . . ?
C42 C41 C46 C45 -1.3(12) . . . . ?
C42 C43 C44 O19 177.9(11) . . . . ?
C42 C43 C44 C45 0.9(19) . . . . ?
C43 O18 C47 C48 -177.2(11) . . . . ?
C43 C44 C45 O20 -178.0(10) . . . . ?
C43 C44 C45 C46 -2.4(18) . . . . ?
C44 O19 C49 C50 -169.5(17) . . . . ?
C44 C45 C46 C41 2.6(15) . . . . ?
C45 O20 C51 C52 -179.0(9) . . . . ?
C46 C41 C42 C43 -0.2(13) . . . . ?
C47 O18 C43 C42 -4.3(16) . . . . ?
C47 O18 C43 C44 173.6(11) . . . . ?
C49 O19 C44 C43 83.5(17) . . . . ?
C49 O19 C44 C45 -99.5(16) . . . . ?
C51 O20 C45 C44 179.4(10) . . . . ?
C51 O20 C45 C46 4.0(15) . . . . ?
C53 C54 C55 N1 -180(7) . . . . ?
C56 N1 C55 C54 171(8) . . . . ?
N1 C56 C57 C58 -159(6) . . . . ?
C57 C56 N1 C55 -154(7) . . . . ?
O3A C4A C5A O4A 12(5) . . . . ?
O3A C4A C5A C6A 177(3) . . . . ?
O4A C5A C6A O5A -1(5) . . . . ?
O4A C5A C6A C7A 173(3) . . . . ?
O5A C6A C7A C2A -179(5) . . . . ?
C1A C2A C3A C4A 174(4) . . . . ?
C1A C2A C7A C6A -179(5) . . . . ?
C2A C3A C4A O3A 172(4) . . . . ?
C2A C3A C4A C5A 3(6) . . . . ?
C3A C2A C7A C6A -18(8) . . . . ?
C3A C4A C5A O4A -178(3) . . . . ?
C3A C4A C5A C6A -13(5) . . . . ?
C4A O3A C8A C9A 172(3) . . . . ?
C4A C5A C6A O5A -167(3) . . . . ?
C4A C5A C6A C7A 7(6) . . . . ?
C5A O4A C10A C11A 103(4) . . . . ?
C5A C6A C7A C2A 8(6) . . . . ?
C6A O5A C12A C13A -103(4) . . . . ?
C7A C2A C3A C4A 12(8) . . . . ?
C8A O3A C4A C3A 13(4) . . . . ?
C8A O3A C4A C5A -177(3) . . . . ?
C10A O4A C5A C4A -136(4) . . . . ?
C10A O4A C5A C6A 58(4) . . . . ?
C12A O5A C6A C5A 148(3) . . . . ?
C12A O5A C6A C7A -26(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.250 0.250 1472.7 350.6 '16 acetonitrile'
2 -0.250 0.250 0.750 1472.7 373.0 '16 acetonitrile'
3 -0.056 0.158 0.456 24.0 0.0 ?
4 -0.250 0.250 0.250 1472.7 366.4 '16 acetonitrile'
5 -0.056 0.342 0.956 24.0 0.0 ?
6 0.250 0.750 0.750 1472.7 356.0 '16 acetonitrile'
7 0.056 0.658 0.044 24.0 0.0 ?
8 0.056 0.842 0.544 24.0 0.0 ?
9 0.158 0.556 0.456 24.0 0.0 ?
10 0.158 0.944 0.956 24.0 0.0 ?
11 0.250 0.250 0.634 206.0 55.0 '2.5 acetonitrile'
12 0.250 0.250 0.134 206.0 55.0 '2.5 acetonitrile'
13 0.342 0.556 0.956 24.0 0.0 ?
14 0.342 0.944 0.456 24.0 0.0 ?
15 0.444 0.658 0.544 24.0 0.0 ?
16 0.444 0.842 0.044 24.0 0.0 ?
17 0.556 0.158 0.956 24.0 0.0 ?
18 0.556 0.342 0.456 24.0 0.0 ?
19 0.658 0.056 0.544 24.0 0.0 ?
20 0.658 0.444 0.044 24.0 0.0 ?
21 0.750 0.750 0.366 206.0 57.3 '2.5 acetonitrile'
22 0.750 0.750 0.866 206.0 57.2 '2.5 acetonitrile'
23 0.842 0.056 0.044 24.0 0.0 ?
24 0.842 0.444 0.544 24.0 0.0 ?
