# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_070ckw17
_database_code_depnum_ccdc_archive 'CCDC 2057256'
loop_
_audit_author_name
_audit_author_address
'Ryan Kerr'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H32 I2 N2 O5 Zn2, 2(C4 H8 O)'
_chemical_formula_sum            'C33 H48 I2 N2 O7 Zn2'
_chemical_formula_weight         969.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H24 I2 N2 O4 Zn1'
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'
I I -0.3257 6.8362 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.3649(2)
_cell_length_b                   17.3850(4)
_cell_length_c                   10.4787(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.802(2)
_cell_angle_gamma                90
_cell_volume                     1884.04(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8126
_cell_measurement_temperature    150.0(3)
_cell_measurement_theta_max      75.7660
_cell_measurement_theta_min      4.2060
_shelx_estimated_absorpt_T_max   0.525
_shelx_estimated_absorpt_T_min   0.119
_exptl_absorpt_coefficient_mu    14.804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15964
_diffrn_reflns_point_group_measured_fraction_full 0.821
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.053
_diffrn_reflns_theta_min         4.228
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  43.00   1.00    3.00    --   42.41 -99.00   0.00   41
  2  ω    -42.00  -5.00   1.00    3.00    --  -42.41  38.00 -90.00   37
  3  ω    -47.00  14.00   1.00    3.00    --  -42.41  38.00 -30.00   61
  4  ω    -50.00  30.00   1.00    3.00    --  -42.41  38.00  90.00   80
  5  ω    -99.00 -36.00   1.00    3.00    --  -42.41-178.00  60.00   63
  6  ω    150.00 176.00   1.00   13.00    --  111.00 125.00  60.00   26
  7  ω    144.00 174.00   1.00   13.00    --  111.00  15.00   0.00   30
  8  ω     84.00 109.00   1.00   13.00    --  111.00 -95.00-120.00   25
  9  ω     54.00 103.00   1.00   13.00    --  111.00 -95.00-150.00   49
 10  ω     52.00  88.00   1.00   13.00    --  111.00 -30.00 -90.00   36
 11  ω     49.00  80.00   1.00   13.00    --  111.00 -30.00-150.00   31
 12  ω     40.00  89.00   1.00   13.00    --  111.00 -45.00 -90.00   49
 13  ω     71.00 115.00   1.00   13.00    --  111.00  15.00   0.00   44
 14  ω     53.00  91.00   1.00   13.00    --  111.00 -30.00  60.00   38
 15  ω     43.00 142.00   1.00   13.00    --  111.00 -77.00  60.00   99
 16  ω     39.00  89.00   1.00   13.00    --  111.00 -30.00 120.00   50
 17  ω     40.00  82.00   1.00   13.00    --  111.00 -30.00  30.00   42
 18  ω     42.00  98.00   1.00   13.00    --  111.00 -45.00 -30.00   56
 19  ω     34.00  61.00   1.00   13.00    --  111.00 -95.00-120.00   27
 20  ω    -49.00  27.00   1.00    3.00    --  -42.41  38.00  30.00   76
 21  ω     65.00  92.00   1.00    3.00    --   42.41 178.00-180.00   27
 22  ω     86.00 128.00   1.00    3.00    --   42.41 178.00 -90.00   42
 23  ω     24.00  51.00   1.00    3.00    --   42.41  38.00 -60.00   27
 24  ω     88.00 121.00   1.00    3.00    --   42.41-178.00  90.00   33
 25  ω     78.00 110.00   1.00    3.00    --   42.41  38.00 -60.00   32
 26  ω    148.00 176.00   1.00   13.00    --  111.00  45.00-180.00   28
 27  ω     85.00 153.00   1.00   13.00    --  111.00 -15.00   0.00   68
 28  ω     42.00  92.00   1.00   13.00    --  111.00 -45.00-150.00   50
 29  ω     69.00  96.00   1.00   13.00    --  111.00 -45.00  60.00   27
 30  ω     79.00 121.00   1.00   13.00    --  111.00-125.00  90.00   42
 31  ω     33.00  60.00   1.00   13.00    --  111.00 -15.00   0.00   27
 32  ω     73.00 114.00   1.00   13.00    --  111.00-125.00  30.00   41
 33  ω     80.00 112.00   1.00   13.00    --  111.00-125.00 -30.00   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0515740000
_diffrn_orient_matrix_UB_12      -0.0239981000
_diffrn_orient_matrix_UB_13      0.1355334000
_diffrn_orient_matrix_UB_21      0.0877533000
_diffrn_orient_matrix_UB_22      0.0716178000
_diffrn_orient_matrix_UB_23      0.0082848000
_diffrn_orient_matrix_UB_31      -0.1085772000
_diffrn_orient_matrix_UB_32      0.0462835000
_diffrn_orient_matrix_UB_33      0.0576652000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.554
_reflns_Friedel_fraction_full    0.629
_reflns_Friedel_fraction_max     0.588
_reflns_number_gt                5971
_reflns_number_total             6252
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.420(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         6252
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0784P)²+0.5444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1134
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.580(7)
 0.420(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{C2A, C2B}
{C4A, C4B}
{C22A, C22B}
{C25A, C25B}
4. Restrained distances
 C2A-C3A \\sim C3A-C4A \\sim C2B-C3B \\sim C3B-C4B
 with sigma of 0.02
 O1C-C1C \\sim O1C-C4C \\sim O1D-C1D \\sim O1D-C4D
 with sigma of 0.02
 C1C-C2C \\sim C2C-C3C \\sim C3C-C4C \\sim C1D-C2D \\sim C2D-C3D \\sim C3D-C4D
 with sigma of 0.02
 O1C-C2C \\sim O1C-C3C \\sim C1C-C3C \\sim C4C-C2C \\sim O1D-C2D \\sim O1D-C3D
\\sim C1D-C3D \\sim C4D-C2D
 with sigma of 0.02
 C22A-C23A \\sim C23A-C24A \\sim C24A-C25A \\sim C22B-C23B \\sim C23B-C24B
\\sim C24B-C25B
 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(C2A) = Uanis(C2B)
Uanis(C4A) = Uanis(C4B)
Uanis(C22A) = Uanis(C22B)
Uanis(C25A) = Uanis(C25B)
Uanis(C23A) = Uanis(C23B)
Uanis(C24A) = Uanis(C24B)
Uanis(C3A) = Uanis(C3B)
Uanis(C4D) = Uanis(C3D)
Uanis(C1D) = Uanis(C2D)
6. Rigid body (RIGU) restrains
 O1C, C1C, C2C, C3C, C4C, O1D, C1D, C2D, C3D, C4D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(H1AC)=Sof(H1AD)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
 Sof(O1D)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C2D)=Sof(H2DA)=Sof(H2DB)=Sof(C3D)=
 Sof(H3DA)=Sof(H3DB)=Sof(C4D)=Sof(H4DA)=Sof(H4DB)=1-FVAR(2)
 Sof(O1C)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C3C)=
 Sof(H3CA)=Sof(H3CB)=Sof(C4C)=Sof(H4CA)=Sof(H4CB)=FVAR(2)
 Sof(C22B)=Sof(H22C)=Sof(H22D)=Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=
 Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25C)=Sof(H25D)=1-FVAR(3)
 Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=
 Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=FVAR(3)
8.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1A(H1AC,H1AD), C9(H9A,H9B), C13(H13A,H13B), C2A(H2AA,H2AB),
 C3A(H3AA,H3AB), C4A(H4AA,H4AB), C2B(H2BA,H2BB), C3B(H3BA,H3BB), C4B(H4BA,H4BB),
  C1C(H1CA,H1CB), C2C(H2CA,H2CB), C3C(H3CA,H3CB), C4C(H4CA,H4CB), C1D(H1DA,
 H1DB), C2D(H2DA,H2DB), C3D(H3DA,H3DB), C4D(H4DA,H4DB), C22A(H22A,H22B),
 C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C22B(H22C,H22D), C23B(H23C,
 H23D), C24B(H24C,H24D), C25B(H25C,H25D)
8.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C14(H14), C16(H16), C17(H17), C18(H18)
8.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.7293(9) 0.5385(7) 0.7619(10) 0.039(2) Uani 1 1 d . . . . .
H1A H 0.776661 0.581238 0.804050 0.058 Uiso 1 1 calc GR . . . .
H1B H 0.710050 0.550832 0.671396 0.058 Uiso 1 1 calc GR . . . .
H1C H 0.782189 0.491741 0.769099 0.058 Uiso 1 1 calc GR . . . .
C1A C 0.743(3) 0.7475(13) 0.4526(18) 0.098(7) Uani 1 1 d . . . . .
H1AA H 0.804969 0.785592 0.491418 0.117 Uiso 0.36(3) 1 calc R . P A 1
H1AB H 0.654831 0.769233 0.453673 0.117 Uiso 0.36(3) 1 calc R . P A 1
H1AC H 0.804969 0.785592 0.491418 0.117 Uiso 0.64(3) 1 calc R . P A 2
H1AD H 0.654831 0.769233 0.453673 0.117 Uiso 0.64(3) 1 calc R . P A 2
C2 C 0.6214(8) 0.5001(6) 0.9452(8) 0.0300(17) Uani 1 1 d . . . . .
C3 C 0.7325(9) 0.5020(7) 1.0235(10) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.809619 0.522733 0.993329 0.047 Uiso 1 1 calc R . . . .
C4 C 0.7320(10) 0.4733(8) 1.1478(10) 0.049(3) Uani 1 1 d . . . . .
H4 H 0.809025 0.474369 1.202236 0.059 Uiso 1 1 calc R . . . .
C5 C 0.6225(9) 0.4441(7) 1.1910(9) 0.039(2) Uani 1 1 d . . . . .
H5 H 0.623146 0.425148 1.276035 0.047 Uiso 1 1 calc R . . . .
C6 C 0.5065(9) 0.4413(5) 1.1118(8) 0.0315(17) Uani 1 1 d . . . . .
C7 C 0.5043(7) 0.4707(5) 0.9885(8) 0.0257(15) Uani 1 1 d . . . . .
C8 C 0.3982(9) 0.4039(5) 1.1669(8) 0.0304(17) Uani 1 1 d . . . . .
H8 H 0.415026 0.382438 1.249734 0.037 Uiso 1 1 calc R . . . .
C9 C 0.1928(9) 0.3553(6) 1.1954(9) 0.0362(19) Uani 1 1 d . . . . .
H9A H 0.131974 0.392823 1.229320 0.043 Uiso 1 1 calc R . . . .
H9B H 0.242321 0.331458 1.269194 0.043 Uiso 1 1 calc R . . . .
C10 C 0.1146(9) 0.2921(5) 1.1211(9) 0.0322(18) Uani 1 1 d . . . . .
C11 C 0.2046(10) 0.2394(6) 1.0505(10) 0.040(2) Uani 1 1 d . . . . .
H11A H 0.271867 0.218924 1.111315 0.060 Uiso 1 1 calc GR . . . .
H11B H 0.244878 0.268808 0.983985 0.060 Uiso 1 1 calc GR . . . .
H11C H 0.154511 0.196786 1.011099 0.060 Uiso 1 1 calc GR . . . .
C12 C 0.0479(11) 0.2453(7) 1.2204(10) 0.044(2) Uani 1 1 d . . . . .
H12A H -0.006746 0.279229 1.268480 0.066 Uiso 1 1 calc GR . . . .
H12B H 0.113194 0.221094 1.279248 0.066 Uiso 1 1 calc GR . . . .
H12C H -0.005791 0.205393 1.177343 0.066 Uiso 1 1 calc GR . . . .
C13 C 0.0087(9) 0.3274(6) 1.0293(10) 0.039(2) Uani 1 1 d . . . . .
H13A H -0.049801 0.285731 0.996958 0.047 Uiso 1 1 calc R . . . .
H13B H -0.042998 0.363518 1.078203 0.047 Uiso 1 1 calc R . . . .
C14 C -0.0106(8) 0.3596(6) 0.8124(9) 0.0325(18) Uani 1 1 d . . . . .
H14 H -0.080211 0.324124 0.812588 0.039 Uiso 1 1 calc R . . . .
C15 C 0.0076(8) 0.3973(6) 0.6910(9) 0.0327(18) Uani 1 1 d . . . . .
C16 C -0.0887(9) 0.3803(6) 0.5921(10) 0.038(2) Uani 1 1 d . . . . .
H16 H -0.156999 0.345966 0.608342 0.046 Uiso 1 1 calc R . . . .
C17 C -0.0838(10) 0.4132(7) 0.4730(10) 0.045(2) Uani 1 1 d . . . . .
H17 H -0.148888 0.402085 0.407408 0.054 Uiso 1 1 calc R . . . .
C18 C 0.0171(10) 0.4629(6) 0.4493(8) 0.0359(19) Uani 1 1 d . . . . .
H18 H 0.020817 0.485723 0.367227 0.043 Uiso 1 1 calc R . . . .
C19 C 0.1115(9) 0.4792(6) 0.5438(8) 0.0314(18) Uani 1 1 d . . . . .
C20 C 0.1081(8) 0.4468(5) 0.6671(8) 0.0287(16) Uani 1 1 d . . . . .
N1 N 0.2826(7) 0.3962(4) 1.1172(7) 0.0287(14) Uani 1 1 d . . . . .
N2 N 0.0561(7) 0.3684(4) 0.9199(7) 0.0302(15) Uani 1 1 d . . . . .
O1 O 0.6118(6) 0.5262(4) 0.8216(6) 0.0350(14) Uani 1 1 d . . . . .
O1A O 0.7509(11) 0.6797(7) 0.5216(10) 0.069(3) Uani 1 1 d . . . . .
O2 O 0.3975(5) 0.4705(4) 0.9098(5) 0.0272(12) Uani 1 1 d . . . . .
O3 O 0.2039(5) 0.4630(4) 0.7545(5) 0.0293(12) Uani 1 1 d . . . . .
O4 O 0.2127(7) 0.5282(5) 0.5316(6) 0.0437(17) Uani 1 1 d . . . . .
O5 O 0.3819(6) 0.6120(4) 0.7174(7) 0.0330(13) Uani 1 1 d . . . . .
Zn1 Zn 0.20710(10) 0.44918(7) 0.95089(10) 0.0258(2) Uani 1 1 d . . . . .
Zn2 Zn 0.38557(10) 0.49494(7) 0.72342(10) 0.0263(2) Uani 1 1 d . . . . .
I1 I 0.09332(5) 0.56981(3) 1.04495(5) 0.03243(14) Uani 1 1 d . . . . .
I2 I 0.50083(7) 0.42283(4) 0.55571(6) 0.04796(19) Uani 1 1 d . . . . .
C2A C 0.773(2) 0.7315(12) 0.3229(15) 0.090(6) Uani 0.36(3) 1 d D . P A 1
H2AA H 0.838691 0.768443 0.295760 0.108 Uiso 0.36(3) 1 calc R . P A 1
H2AB H 0.694398 0.737039 0.264733 0.108 Uiso 0.36(3) 1 calc R . P A 1
C3A C 0.825(5) 0.6497(18) 0.316(3) 0.083(8) Uani 0.36(3) 1 d D . P A 1
H3AA H 0.912525 0.648302 0.283485 0.100 Uiso 0.36(3) 1 calc R . P A 1
H3AB H 0.766224 0.615966 0.262867 0.100 Uiso 0.36(3) 1 calc R . P A 1
C4A C 0.827(3) 0.6285(13) 0.459(3) 0.136(12) Uani 0.36(3) 1 d D . P A 1
H4AA H 0.794224 0.575531 0.468825 0.163 Uiso 0.36(3) 1 calc R . P A 1
H4AB H 0.917045 0.630503 0.497477 0.163 Uiso 0.36(3) 1 calc R . P A 1
C2B C 0.773(2) 0.7315(12) 0.3229(15) 0.090(6) Uani 0.64(3) 1 d D . P A 2
H2BA H 0.797792 0.778358 0.276576 0.108 Uiso 0.64(3) 1 calc R . P A 2
H2BB H 0.701862 0.704584 0.273654 0.108 Uiso 0.64(3) 1 calc R . P A 2
C3B C 0.890(2) 0.6781(15) 0.357(3) 0.083(8) Uani 0.64(3) 1 d D . P A 2
H3BA H 0.966566 0.706846 0.393096 0.100 Uiso 0.64(3) 1 calc R . P A 2
H3BB H 0.914208 0.647084 0.282841 0.100 Uiso 0.64(3) 1 calc R . P A 2
C4B C 0.827(3) 0.6285(13) 0.459(3) 0.136(12) Uani 0.64(3) 1 d D . P A 2
H4BA H 0.774086 0.586803 0.418437 0.163 Uiso 0.64(3) 1 calc R . P A 2
H4BB H 0.893959 0.605490 0.519453 0.163 Uiso 0.64(3) 1 calc R . P A 2
O1C O 0.463(3) 0.7459(11) 0.019(3) 0.131(14) Uani 0.62(3) 1 d D U P B 3
C1C C 0.385(4) 0.7832(15) 0.105(3) 0.096(11) Uani 0.62(3) 1 d D U P B 3
H1CA H 0.305674 0.802499 0.057844 0.115 Uiso 0.62(3) 1 calc R . P B 3
H1CB H 0.432528 0.827785 0.143438 0.115 Uiso 0.62(3) 1 calc R . P B 3
C2C C 0.350(2) 0.7286(13) 0.208(2) 0.068(7) Uani 0.62(3) 1 d D U P B 3
H2CA H 0.256578 0.715660 0.199264 0.082 Uiso 0.62(3) 1 calc R . P B 3
H2CB H 0.370254 0.751061 0.294033 0.082 Uiso 0.62(3) 1 calc R . P B 3
C3C C 0.432(4) 0.6583(14) 0.188(3) 0.063(7) Uani 0.62(3) 1 d D U P B 3
H3CA H 0.508169 0.656826 0.250009 0.076 Uiso 0.62(3) 1 calc R . P B 3
H3CB H 0.381433 0.610455 0.195884 0.076 Uiso 0.62(3) 1 calc R . P B 3
C4C C 0.473(3) 0.6680(14) 0.053(2) 0.059(8) Uani 0.62(3) 1 d D U P B 3
H4CA H 0.563338 0.650425 0.048042 0.071 Uiso 0.62(3) 1 calc R . P B 3
H4CB H 0.416856 0.636667 -0.006735 0.071 Uiso 0.62(3) 1 calc R . P B 3
O1D O 0.420(3) 0.6883(18) 0.283(3) 0.081(10) Uani 0.38(3) 1 d D U P B 4
C1D C 0.360(7) 0.749(4) 0.212(5) 0.13(2) Uani 0.38(3) 1 d D U P B 4
H1DA H 0.359867 0.796440 0.264858 0.156 Uiso 0.38(3) 1 calc R . P B 4
H1DB H 0.269098 0.735537 0.186218 0.156 Uiso 0.38(3) 1 calc R . P B 4
C2D C 0.436(9) 0.762(2) 0.095(5) 0.13(2) Uani 0.38(3) 1 d D U P B 4
H2DA H 0.504452 0.801135 0.111474 0.156 Uiso 0.38(3) 1 calc R . P B 4
H2DB H 0.378406 0.778577 0.020435 0.156 Uiso 0.38(3) 1 calc R . P B 4
C3D C 0.493(5) 0.683(3) 0.073(4) 0.064(9) Uani 0.38(3) 1 d D U P B 4
H3DA H 0.459282 0.660938 -0.009389 0.077 Uiso 0.38(3) 1 calc R . P B 4
H3DB H 0.588293 0.684931 0.075918 0.077 Uiso 0.38(3) 1 calc R . P B 4
C4D C 0.447(6) 0.6368(18) 0.185(4) 0.064(9) Uani 0.38(3) 1 d D U P B 4
H4DA H 0.368153 0.607453 0.157397 0.077 Uiso 0.38(3) 1 calc R . P B 4
H4DB H 0.514818 0.599943 0.215781 0.077 Uiso 0.38(3) 1 calc R . P B 4
C22A C 0.2668(10) 0.6575(6) 0.7389(12) 0.045(2) Uani 0.67(3) 1 d D . P C 5
H22A H 0.243058 0.652422 0.828524 0.053 Uiso 0.67(3) 1 calc R . P C 5
H22B H 0.192710 0.640860 0.681012 0.053 Uiso 0.67(3) 1 calc R . P C 5
C23A C 0.305(2) 0.7393(9) 0.710(3) 0.064(7) Uani 0.67(3) 1 d D . P C 5
H23A H 0.229850 0.769254 0.674607 0.077 Uiso 0.67(3) 1 calc R . P C 5
H23B H 0.342179 0.765364 0.788449 0.077 Uiso 0.67(3) 1 calc R . P C 5
C24A C 0.405(2) 0.7302(11) 0.613(2) 0.054(5) Uani 0.67(3) 1 d D . P C 5
H24A H 0.464044 0.775052 0.614707 0.065 Uiso 0.67(3) 1 calc R . P C 5
H24B H 0.363534 0.724381 0.525961 0.065 Uiso 0.67(3) 1 calc R . P C 5
C25A C 0.4773(11) 0.6577(6) 0.6550(13) 0.049(3) Uani 0.67(3) 1 d D . P C 5
H25A H 0.508513 0.630087 0.580463 0.059 Uiso 0.67(3) 1 calc R . P C 5
H25B H 0.552043 0.669939 0.715324 0.059 Uiso 0.67(3) 1 calc R . P C 5
C22B C 0.2668(10) 0.6575(6) 0.7389(12) 0.045(2) Uani 0.33(3) 1 d D . P C 6
H22C H 0.267285 0.676108 0.828246 0.053 Uiso 0.33(3) 1 calc R . P C 6
H22D H 0.186412 0.628130 0.717579 0.053 Uiso 0.33(3) 1 calc R . P C 6
C23B C 0.284(4) 0.723(2) 0.645(4) 0.064(7) Uani 0.33(3) 1 d D . P C 6
H23C H 0.229888 0.768072 0.664797 0.077 Uiso 0.33(3) 1 calc R . P C 6
H23D H 0.263492 0.706702 0.555796 0.077 Uiso 0.33(3) 1 calc R . P C 6
C24B C 0.427(4) 0.7388(15) 0.673(5) 0.054(5) Uani 0.33(3) 1 d D . P C 6
H24C H 0.460673 0.775424 0.610881 0.065 Uiso 0.33(3) 1 calc R . P C 6
H24D H 0.446580 0.757965 0.761099 0.065 Uiso 0.33(3) 1 calc R . P C 6
C25B C 0.4773(11) 0.6577(6) 0.6550(13) 0.049(3) Uani 0.33(3) 1 d D . P C 6
H25C H 0.479083 0.644430 0.563310 0.059 Uiso 0.33(3) 1 calc R . P C 6
H25D H 0.564858 0.651070 0.697231 0.059 Uiso 0.33(3) 1 calc R . P C 6
C21 C 0.2345(13) 0.5546(8) 0.4046(11) 0.055(3) Uani 1 1 d . . . . .
H21A H 0.241308 0.510213 0.347752 0.082 Uiso 1 1 calc GR . . . .
H21B H 0.314958 0.584321 0.406649 0.082 Uiso 1 1 calc GR . . . .
H21C H 0.162159 0.587158 0.372978 0.082 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O1 1.422(10) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A H1AC 0.9900 . ?
C1A H1AD 0.9900 . ?
C1A O1A 1.38(2) . ?
C1A C2A 1.44(2) . ?
C1A C2B 1.44(2) . ?
C2 C3 1.369(13) . ?
C2 C7 1.419(11) . ?
C2 O1 1.370(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.349(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(13) . ?
C6 C7 1.388(12) . ?
C6 C8 1.450(12) . ?
C7 O2 1.336(10) . ?
C8 H8 0.9500 . ?
C8 N1 1.281(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.544(13) . ?
C9 N1 1.464(10) . ?
C10 C11 1.532(13) . ?
C10 C12 1.523(12) . ?
C10 C13 1.538(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 N2 1.462(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.454(14) . ?
C14 N2 1.291(13) . ?
C15 C16 1.421(13) . ?
C15 C20 1.387(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(13) . ?
C19 C20 1.413(12) . ?
C19 O4 1.364(12) . ?
C20 O3 1.335(10) . ?
N1 Zn1 2.078(7) . ?
N2 Zn1 2.112(7) . ?
O1A C4A 1.38(2) . ?
O1A C4B 1.38(2) . ?
O2 Zn1 2.081(5) . ?
O2 Zn2 1.994(6) . ?
O3 Zn1 2.070(5) . ?
O3 Zn2 2.011(6) . ?
O4 C21 1.440(13) . ?
O5 Zn2 2.037(7) . ?
O5 C22A 1.461(11) . ?
O5 C25A 1.456(11) . ?
O5 C22B 1.461(11) . ?
O5 C25B 1.456(11) . ?
Zn1 I1 2.6296(13) . ?
Zn2 I2 2.5230(12) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.52(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.54(3) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.55(2) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.55(2) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
O1C C1C 1.40(3) . ?
O1C C4C 1.40(3) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.51(2) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.51(2) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.51(2) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
O1D C1D 1.41(3) . ?
O1D C4D 1.40(3) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C2D 1.52(2) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C2D C3D 1.52(2) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.52(2) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.513(16) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.508(17) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.515(16) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.52(2) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.52(2) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24B C25B 1.52(2) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1AA C1A H1AB 108.4 . . ?
H1AC C1A H1AD 108.4 . . ?
O1A C1A H1AA 110.0 . . ?
O1A C1A H1AB 110.0 . . ?
O1A C1A H1AC 110.0 . . ?
O1A C1A H1AD 110.0 . . ?
O1A C1A C2A 108.6(16) . . ?
O1A C1A C2B 108.6(16) . . ?
C2A C1A H1AA 110.0 . . ?
C2A C1A H1AB 110.0 . . ?
C2B C1A H1AC 110.0 . . ?
C2B C1A H1AD 110.0 . . ?
C3 C2 C7 121.3(8) . . ?
C3 C2 O1 124.4(8) . . ?
O1 C2 C7 114.3(7) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(9) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(9) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(9) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C8 115.6(8) . . ?
C7 C6 C5 119.6(8) . . ?
C7 C6 C8 124.8(8) . . ?
C6 C7 C2 118.0(8) . . ?
O2 C7 C2 119.7(7) . . ?
O2 C7 C6 122.4(7) . . ?
C6 C8 H8 116.1 . . ?
N1 C8 C6 127.8(8) . . ?
N1 C8 H8 116.1 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
N1 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
N1 C9 C10 113.3(7) . . ?
C11 C10 C9 110.6(8) . . ?
C11 C10 C13 111.6(8) . . ?
C12 C10 C9 106.4(8) . . ?
C12 C10 C11 109.2(8) . . ?
C12 C10 C13 107.6(8) . . ?
C13 C10 C9 111.1(8) . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 108.5 . . ?
C10 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N2 C13 C10 114.9(7) . . ?
N2 C13 H13A 108.5 . . ?
N2 C13 H13B 108.5 . . ?
C15 C14 H14 115.9 . . ?
N2 C14 H14 115.9 . . ?
N2 C14 C15 128.2(8) . . ?
C16 C15 C14 114.8(9) . . ?
C20 C15 C14 125.4(8) . . ?
C20 C15 C16 119.8(9) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(10) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(9) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(9) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 121.1(9) . . ?
O4 C19 C18 125.2(8) . . ?
O4 C19 C20 113.6(8) . . ?
C15 C20 C19 118.5(8) . . ?
O3 C20 C15 122.7(8) . . ?
O3 C20 C19 118.8(8) . . ?
C8 N1 C9 115.8(7) . . ?
C8 N1 Zn1 125.8(6) . . ?
C9 N1 Zn1 117.8(6) . . ?
C13 N2 Zn1 119.2(6) . . ?
C14 N2 C13 116.0(8) . . ?
C14 N2 Zn1 124.1(6) . . ?
C2 O1 C1 117.0(7) . . ?
C4A O1A C1A 108.5(13) . . ?
C4B O1A C1A 108.5(13) . . ?
C7 O2 Zn1 129.1(5) . . ?
C7 O2 Zn2 126.8(5) . . ?
Zn2 O2 Zn1 104.0(3) . . ?
C20 O3 Zn1 128.3(5) . . ?
C20 O3 Zn2 127.5(5) . . ?
Zn2 O3 Zn1 103.9(2) . . ?
C19 O4 C21 117.0(8) . . ?
C22A O5 Zn2 123.3(5) . . ?
C25A O5 Zn2 123.2(6) . . ?
C25A O5 C22A 111.1(8) . . ?
C22B O5 Zn2 123.3(5) . . ?
C25B O5 Zn2 123.2(6) . . ?
C25B O5 C22B 111.1(8) . . ?
N1 Zn1 N2 93.9(3) . . ?
N1 Zn1 O2 86.7(2) . . ?
N1 Zn1 I1 101.1(2) . . ?
N2 Zn1 I1 104.0(2) . . ?
O2 Zn1 N2 142.2(3) . . ?
O2 Zn1 I1 112.98(18) . . ?
O3 Zn1 N1 149.9(3) . . ?
O3 Zn1 N2 87.8(3) . . ?
O3 Zn1 O2 74.1(2) . . ?
O3 Zn1 I1 107.59(19) . . ?
O2 Zn2 O3 77.3(2) . . ?
O2 Zn2 O5 104.1(3) . . ?
O2 Zn2 I2 125.08(18) . . ?
O3 Zn2 O5 105.4(3) . . ?
O3 Zn2 I2 117.86(18) . . ?
O5 Zn2 I2 118.92(18) . . ?
C1A C2A H2AA 109.9 . . ?
C1A C2A H2AB 109.9 . . ?
C1A C2A C3A 108.9(16) . . ?
H2AA C2A H2AB 108.3 . . ?
C3A C2A H2AA 109.9 . . ?
C3A C2A H2AB 109.9 . . ?
C2A C3A H3AA 111.9 . . ?
C2A C3A H3AB 111.9 . . ?
C2A C3A C4A 99.2(19) . . ?
H3AA C3A H3AB 109.6 . . ?
C4A C3A H3AA 111.9 . . ?
C4A C3A H3AB 111.9 . . ?
O1A C4A C3A 110(2) . . ?
O1A C4A H4AA 109.8 . . ?
O1A C4A H4AB 109.8 . . ?
C3A C4A H4AA 109.8 . . ?
C3A C4A H4AB 109.8 . . ?
H4AA C4A H4AB 108.2 . . ?
C1A C2B H2BA 112.5 . . ?
C1A C2B H2BB 112.5 . . ?
C1A C2B C3B 96.5(15) . . ?
H2BA C2B H2BB 110.0 . . ?
C3B C2B H2BA 112.5 . . ?
C3B C2B H2BB 112.5 . . ?
C2B C3B H3BA 112.2 . . ?
C2B C3B H3BB 112.2 . . ?
C2B C3B C4B 97.6(16) . . ?
H3BA C3B H3BB 109.8 . . ?
C4B C3B H3BA 112.2 . . ?
C4B C3B H3BB 112.2 . . ?
O1A C4B C3B 104.5(16) . . ?
O1A C4B H4BA 110.9 . . ?
O1A C4B H4BB 110.9 . . ?
C3B C4B H4BA 110.9 . . ?
C3B C4B H4BB 110.9 . . ?
H4BA C4B H4BB 108.9 . . ?
C1C O1C C4C 108.8(12) . . ?
O1C C1C H1CA 109.6 . . ?
O1C C1C H1CB 109.6 . . ?
O1C C1C C2C 110.3(14) . . ?
H1CA C1C H1CB 108.1 . . ?
C2C C1C H1CA 109.6 . . ?
C2C C1C H1CB 109.6 . . ?
C1C C2C H2CA 111.0 . . ?
C1C C2C H2CB 111.0 . . ?
C1C C2C C3C 103.8(13) . . ?
H2CA C2C H2CB 109.0 . . ?
C3C C2C H2CA 111.0 . . ?
C3C C2C H2CB 111.0 . . ?
C2C C3C H3CA 111.0 . . ?
C2C C3C H3CB 111.0 . . ?
H3CA C3C H3CB 109.0 . . ?
C4C C3C C2C 103.8(13) . . ?
C4C C3C H3CA 111.0 . . ?
C4C C3C H3CB 111.0 . . ?
O1C C4C C3C 108.8(14) . . ?
O1C C4C H4CA 109.9 . . ?
O1C C4C H4CB 109.9 . . ?
C3C C4C H4CA 109.9 . . ?
C3C C4C H4CB 109.9 . . ?
H4CA C4C H4CB 108.3 . . ?
C4D O1D C1D 101(3) . . ?
O1D C1D H1DA 110.2 . . ?
O1D C1D H1DB 110.2 . . ?
O1D C1D C2D 107.4(18) . . ?
H1DA C1D H1DB 108.5 . . ?
C2D C1D H1DA 110.2 . . ?
C2D C1D H1DB 110.2 . . ?
C1D C2D H2DA 111.3 . . ?
C1D C2D H2DB 111.3 . . ?
C1D C2D C3D 102.2(16) . . ?
H2DA C2D H2DB 109.2 . . ?
C3D C2D H2DA 111.3 . . ?
C3D C2D H2DB 111.3 . . ?
C2D C3D H3DA 111.2 . . ?
C2D C3D H3DB 111.2 . . ?
H3DA C3D H3DB 109.1 . . ?
C4D C3D C2D 102.8(15) . . ?
C4D C3D H3DA 111.2 . . ?
C4D C3D H3DB 111.2 . . ?
O1D C4D C3D 108.2(17) . . ?
O1D C4D H4DA 110.1 . . ?
O1D C4D H4DB 110.1 . . ?
C3D C4D H4DA 110.1 . . ?
C3D C4D H4DB 110.1 . . ?
H4DA C4D H4DB 108.4 . . ?
O5 C22A H22A 110.8 . . ?
O5 C22A H22B 110.8 . . ?
O5 C22A C23A 104.5(10) . . ?
H22A C22A H22B 108.9 . . ?
C23A C22A H22A 110.8 . . ?
C23A C22A H22B 110.8 . . ?
C22A C23A H23A 111.0 . . ?
C22A C23A H23B 111.0 . . ?
H23A C23A H23B 109.0 . . ?
C24A C23A C22A 103.6(13) . . ?
C24A C23A H23A 111.0 . . ?
C24A C23A H23B 111.0 . . ?
C23A C24A H24A 111.0 . . ?
C23A C24A H24B 111.0 . . ?
C23A C24A C25A 103.9(13) . . ?
H24A C24A H24B 109.0 . . ?
C25A C24A H24A 111.0 . . ?
C25A C24A H24B 111.0 . . ?
O5 C25A C24A 104.3(10) . . ?
O5 C25A H25A 110.9 . . ?
O5 C25A H25B 110.9 . . ?
C24A C25A H25A 110.9 . . ?
C24A C25A H25B 110.9 . . ?
H25A C25A H25B 108.9 . . ?
O5 C22B H22C 111.7 . . ?
O5 C22B H22D 111.7 . . ?
O5 C22B C23B 100.2(18) . . ?
H22C C22B H22D 109.5 . . ?
C23B C22B H22C 111.7 . . ?
C23B C22B H22D 111.7 . . ?
C22B C23B H23C 111.9 . . ?
C22B C23B H23D 111.9 . . ?
C22B C23B C24B 100(3) . . ?
H23C C23B H23D 109.6 . . ?
C24B C23B H23C 111.9 . . ?
C24B C23B H23D 111.9 . . ?
C23B C24B H24C 112.1 . . ?
C23B C24B H24D 112.1 . . ?
H24C C24B H24D 109.7 . . ?
C25B C24B C23B 98(3) . . ?
C25B C24B H24C 112.1 . . ?
C25B C24B H24D 112.1 . . ?
O5 C25B C24B 101.7(18) . . ?
O5 C25B H25C 111.4 . . ?
O5 C25B H25D 111.4 . . ?
C24B C25B H25C 111.4 . . ?
C24B C25B H25D 111.4 . . ?
H25C C25B H25D 109.3 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?


_ins_header                      
;
TITL 070ckw17 in P2(1) 
REM P2(1) (#4 in standard setting)
CELL 1.54184  10.364916  17.384986  10.478683  90.0000  93.8021  90.0000
ZERR    4.00   0.000229   0.000376   0.000242   0.0000   0.0021   0.0000
LATT -1
SYMM -x, y+1/2,-z 
SFAC C H N O Zn I
UNIT 84.00 96.00 8.00 16.00 4.00 8.00
TREF
HKLF 4
END
;
_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 2.697
_oxdiff_exptl_absorpt_empirical_full_min 0.642
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.580(7)
2 0.420(7)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_009CKW17
_database_code_depnum_ccdc_archive 'CCDC 2057257'
loop_
_audit_author_name
_audit_author_address
'Ryan Kerr'
;The University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H40 Ca I2 N2 O6 Zn, C4 H8 O'
_chemical_formula_sum            'C33 H48 Ca I2 N2 O7 Zn'
_chemical_formula_weight         943.98
_chemical_melting_point          ?
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'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.9060(2)
_cell_length_b                   14.3422(2)
_cell_length_c                   37.8508(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7549.06(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11162
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.713
_cell_measurement_theta_min      4.545
_shelx_estimated_absorpt_T_max   0.580
_shelx_estimated_absorpt_T_min   0.114
_exptl_absorpt_coefficient_mu    15.309
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.09491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            28061
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.166
_diffrn_reflns_theta_min         3.945
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6911
_reflns_number_total             7815
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.605
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         7815
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+3.3617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C27A, C27B}
{C29A, C29B}
3. Restrained distances
 C22A-O5 \\sim C22B-O5 \\sim C25A-O5 \\sim C25B-O5
 with sigma of 0.02
 C25A-C24A \\sim C22A-C23A \\sim C25B-C24B \\sim C22B-C23B
 with sigma of 0.02
 C24A-C23A \\sim C24B-C23B
 with sigma of 0.02
 C23A-C25A \\sim C22A-C24A \\sim C23B-C25B \\sim C22B-C24B
 with sigma of 0.02
 C24A-O5 \\sim C23A-O5 \\sim C24B-O5 \\sim C23B-O5
 with sigma of 0.02
 O7A-C90A \\sim O7A-C93A \\sim O7B-C90B \\sim O7B-C93B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C25A \\sim C24A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C25B \\sim C24B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C90B \\sim C90A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C91B \\sim C91A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C92B \\sim C92A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C93B \\sim C93A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C27A) = Uanis(C27B)
Uanis(C29A) = Uanis(C29B)
5. Rigid body (RIGU) restrains
 O7A, C90A, C91A, C92A, C93A, O7B, C90B, C91B, C92B, C93B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22A, C23A, C24A, C25A, C22B, C23B, C24B, C25B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{O7A, C90A, C91A, C92A, C93A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O7A, C90A, C91A, C92A, C93A}
{O7A, C90A, C91A, C92A, C93A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O7B, C90B, C91B, C92B, C93B}
7. Others
 Sof(H26C)=Sof(H26D)=Sof(C27B)=Sof(H27C)=Sof(H27D)=Sof(C29B)=Sof(H29C)=
 Sof(H29D)=Sof(C28B)=Sof(H28C)=Sof(H28D)=1-FVAR(1)
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(C29A)=Sof(H29A)=
 Sof(H29B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=FVAR(1)
 Sof(C22B)=Sof(H22C)=Sof(H22D)=Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=
 Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25C)=Sof(H25D)=1-FVAR(2)
 Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=
 Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=FVAR(2)
 Sof(O7B)=Sof(C90B)=Sof(H90C)=Sof(H90D)=Sof(C91B)=Sof(H91C)=Sof(H91D)=
 Sof(C92B)=Sof(H92C)=Sof(H92D)=Sof(C93B)=Sof(H93C)=Sof(H93D)=1-FVAR(3)
 Sof(O7A)=Sof(C90A)=Sof(H90A)=Sof(H90B)=Sof(C91A)=Sof(H91A)=Sof(H91B)=
 Sof(C92A)=Sof(H92A)=Sof(H92B)=Sof(C93A)=Sof(H93A)=Sof(H93B)=FVAR(3)
8.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C13(H13A,H13B), C26(H26A,H26B), C26(H26C,H26D), C27A(H27A,H27B),
 C29A(H29A,H29B), C28A(H28A,H28B), C27B(H27C,H27D), C29B(H29C,H29D), C28B(H28C,
 H28D), C22A(H22A,H22B), C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B),
 C22B(H22C,H22D), C23B(H23C,H23D), C24B(H24C,H24D), C25B(H25C,H25D), C90A(H90A,
 H90B), C91A(H91A,H91B), C92A(H92A,H92B), C93A(H93A,H93B), C90B(H90C,H90D),
 C91B(H91C,H91D), C92B(H92C,H92D), C93B(H93C,H93D)
8.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C14(H14), C16(H16), C17(H17), C18(H18)
8.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.7896(4) 0.1795(4) 0.44398(12) 0.0619(15) Uani 1 1 d . . . . .
H1A H 0.809693 0.115117 0.439475 0.093 Uiso 1 1 calc GR . . . .
H1B H 0.741189 0.180335 0.462788 0.093 Uiso 1 1 calc GR . . . .
H1C H 0.845457 0.216495 0.451280 0.093 Uiso 1 1 calc GR . . . .
C2 C 0.8005(3) 0.2047(2) 0.38171(10) 0.0305(7) Uani 1 1 d . . . . .
C3 C 0.8951(3) 0.1753(2) 0.38055(11) 0.0363(8) Uani 1 1 d . . . . .
H3 H 0.928288 0.161965 0.401892 0.044 Uiso 1 1 calc R . . . .
C4 C 0.9421(3) 0.1651(3) 0.34822(13) 0.0390(9) Uani 1 1 d . . . . .
H4 H 1.007572 0.146208 0.347509 0.047 Uiso 1 1 calc R . . . .
C5 C 0.8934(3) 0.1825(3) 0.31760(11) 0.0337(7) Uani 1 1 d . . . . .
H5 H 0.924968 0.174086 0.295581 0.040 Uiso 1 1 calc R . . . .
C6 C 0.7958(2) 0.2131(2) 0.31815(9) 0.0268(7) Uani 1 1 d . . . . .
C7 C 0.7480(2) 0.2255(2) 0.35048(8) 0.0237(6) Uani 1 1 d . . . . .
C8 C 0.7511(3) 0.2285(2) 0.28407(9) 0.0284(7) Uani 1 1 d . . . . .
H8 H 0.789193 0.214131 0.263952 0.034 Uiso 1 1 calc R . . . .
C9 C 0.6406(3) 0.2680(3) 0.24039(9) 0.0318(7) Uani 1 1 d . . . . .
H9A H 0.583857 0.228354 0.235476 0.038 Uiso 1 1 calc R . . . .
H9B H 0.694502 0.244942 0.225712 0.038 Uiso 1 1 calc R . . . .
C10 C 0.6176(3) 0.3687(3) 0.22988(8) 0.0320(7) Uani 1 1 d . . . . .
C11 C 0.6166(4) 0.3716(4) 0.18921(9) 0.0463(10) Uani 1 1 d . . . . .
H11A H 0.569066 0.327013 0.180283 0.069 Uiso 1 1 calc GR . . . .
H11B H 0.680420 0.355183 0.180181 0.069 Uiso 1 1 calc GR . . . .
H11C H 0.599598 0.434564 0.181283 0.069 Uiso 1 1 calc GR . . . .
C12 C 0.6933(3) 0.4363(3) 0.24377(10) 0.0411(9) Uani 1 1 d . . . . .
H12A H 0.681539 0.498506 0.233945 0.062 Uiso 1 1 calc GR . . . .
H12B H 0.757337 0.414861 0.236703 0.062 Uiso 1 1 calc GR . . . .
H12C H 0.689514 0.439065 0.269606 0.062 Uiso 1 1 calc GR . . . .
C13 C 0.5170(3) 0.3967(3) 0.24216(9) 0.0319(7) Uani 1 1 d . . . . .
H13A H 0.501094 0.458422 0.231976 0.038 Uiso 1 1 calc R . . . .
H13B H 0.470037 0.351170 0.232730 0.038 Uiso 1 1 calc R . . . .
C14 C 0.4446(2) 0.4618(2) 0.29160(9) 0.0274(7) Uani 1 1 d . . . . .
H14 H 0.416109 0.499313 0.273754 0.033 Uiso 1 1 calc R . . . .
C15 C 0.4129(2) 0.4803(2) 0.32743(10) 0.0288(7) Uani 1 1 d . . . . .
C16 C 0.3359(3) 0.5431(3) 0.33161(11) 0.0353(8) Uani 1 1 d . . . . .
H16 H 0.304525 0.567204 0.311275 0.042 Uiso 1 1 calc R . . . .
C17 C 0.3054(3) 0.5702(3) 0.36455(12) 0.0392(9) Uani 1 1 d . . . . .
H17 H 0.251740 0.610706 0.366925 0.047 Uiso 1 1 calc R . . . .
C18 C 0.3534(3) 0.5379(3) 0.39452(11) 0.0387(8) Uani 1 1 d . . . . .
H18 H 0.333977 0.558106 0.417333 0.046 Uiso 1 1 calc R . . . .
C19 C 0.4292(2) 0.4763(3) 0.39093(9) 0.0299(7) Uani 1 1 d . . . . .
C20 C 0.4596(2) 0.4440(2) 0.35733(9) 0.0240(6) Uani 1 1 d . . . . .
C21 C 0.4485(3) 0.4661(4) 0.45343(11) 0.0553(13) Uani 1 1 d . . . . .
H21A H 0.455794 0.533354 0.457128 0.083 Uiso 1 1 calc GR . . . .
H21B H 0.485958 0.432328 0.471250 0.083 Uiso 1 1 calc GR . . . .
H21C H 0.380538 0.449043 0.455520 0.083 Uiso 1 1 calc GR . . . .
C26 C 0.7488(3) 0.4679(3) 0.34440(10) 0.0333(7) Uani 1 1 d . . . . .
H26A H 0.705240 0.521943 0.341516 0.040 Uiso 0.472(15) 1 calc R . P A 1
H26B H 0.725805 0.416615 0.329052 0.040 Uiso 0.472(15) 1 calc R . P A 1
H26C H 0.705240 0.521943 0.341516 0.040 Uiso 0.528(15) 1 calc R . P A 2
H26D H 0.725805 0.416615 0.329052 0.040 Uiso 0.528(15) 1 calc R . P A 2
N2 N 0.5058(2) 0.40166(19) 0.28091(7) 0.0257(5) Uani 1 1 d . . . . .
N1 N 0.6665(2) 0.2591(2) 0.27791(7) 0.0266(5) Uani 1 1 d . . . . .
O1 O 0.7494(2) 0.21853(18) 0.41235(6) 0.0364(6) Uani 1 1 d . . . . .
O2 O 0.65922(16) 0.25501(16) 0.35373(6) 0.0248(4) Uani 1 1 d . . . . .
O3 O 0.53165(16) 0.38375(16) 0.35596(6) 0.0247(4) Uani 1 1 d . . . . .
O4 O 0.48303(18) 0.4418(2) 0.41852(7) 0.0376(6) Uani 1 1 d . . . . .
O5 O 0.5214(2) 0.2295(2) 0.43011(7) 0.0464(7) Uani 1 1 d D . . . .
O6 O 0.75106(17) 0.43801(19) 0.38114(7) 0.0326(5) Uani 1 1 d . . . . .
Ca1 Ca 0.62460(5) 0.34254(5) 0.40488(2) 0.02501(13) Uani 1 1 d . . . . .
Zn1 Zn 0.56210(3) 0.29622(3) 0.31487(2) 0.02162(10) Uani 1 1 d . . . . .
I1 I 0.42511(2) 0.17188(2) 0.30589(2) 0.03449(8) Uani 1 1 d . . . . .
I2 I 0.70496(2) 0.40729(2) 0.47927(2) 0.04191(8) Uani 1 1 d . . . . .
C27A C 0.8505(3) 0.4945(4) 0.33479(12) 0.0490(10) Uani 0.472(15) 1 d . . P A 1
H27A H 0.866828 0.472508 0.310732 0.059 Uiso 0.472(15) 1 calc R . P A 1
H27B H 0.859254 0.562911 0.335836 0.059 Uiso 0.472(15) 1 calc R . P A 1
C29A C 0.8470(3) 0.4508(4) 0.39492(12) 0.0475(10) Uani 0.472(15) 1 d . . P A 1
H29A H 0.865057 0.399602 0.411173 0.057 Uiso 0.472(15) 1 calc R . P A 1
H29B H 0.853292 0.511132 0.407399 0.057 Uiso 0.472(15) 1 calc R . P A 1
C28A C 0.9089(6) 0.4489(8) 0.3607(3) 0.047(3) Uani 0.472(15) 1 d . . P A 1
H28A H 0.970194 0.482711 0.364264 0.056 Uiso 0.472(15) 1 calc R . P A 1
H28B H 0.923270 0.383945 0.353595 0.056 Uiso 0.472(15) 1 calc R . P A 1
C27B C 0.8505(3) 0.4945(4) 0.33479(12) 0.0490(10) Uani 0.528(15) 1 d . . P A 2
H27C H 0.851553 0.549807 0.319170 0.059 Uiso 0.528(15) 1 calc R . P A 2
H27D H 0.884026 0.442315 0.322873 0.059 Uiso 0.528(15) 1 calc R . P A 2
C29B C 0.8470(3) 0.4508(4) 0.39492(12) 0.0475(10) Uani 0.528(15) 1 d . . P A 2
H29C H 0.881481 0.390398 0.395677 0.057 Uiso 0.528(15) 1 calc R . P A 2
H29D H 0.844316 0.476533 0.419162 0.057 Uiso 0.528(15) 1 calc R . P A 2
C28B C 0.8972(5) 0.5164(6) 0.3711(2) 0.042(2) Uani 0.528(15) 1 d . . P A 2
H28C H 0.967262 0.504448 0.370658 0.050 Uiso 0.528(15) 1 calc R . P A 2
H28D H 0.885583 0.581930 0.378103 0.050 Uiso 0.528(15) 1 calc R . P A 2
C22A C 0.4964(10) 0.2113(9) 0.4672(2) 0.065(4) Uani 0.555(17) 1 d D U P B 3
H22A H 0.441045 0.249472 0.475063 0.078 Uiso 0.555(17) 1 calc R . P B 3
H22B H 0.551653 0.221901 0.483199 0.078 Uiso 0.555(17) 1 calc R . P B 3
C23A C 0.4701(10) 0.1066(9) 0.4646(4) 0.073(4) Uani 0.555(17) 1 d D U P B 3
H23A H 0.528202 0.067023 0.462722 0.088 Uiso 0.555(17) 1 calc R . P B 3
H23B H 0.431111 0.086009 0.485020 0.088 Uiso 0.555(17) 1 calc R . P B 3
C24A C 0.4133(12) 0.1050(10) 0.4314(4) 0.083(5) Uani 0.555(17) 1 d D U P B 3
H24A H 0.344207 0.094381 0.436242 0.100 Uiso 0.555(17) 1 calc R . P B 3
H24B H 0.436862 0.056075 0.415098 0.100 Uiso 0.555(17) 1 calc R . P B 3
C25A C 0.4311(10) 0.2061(11) 0.4156(4) 0.077(5) Uani 0.555(17) 1 d D U P B 3
H25A H 0.433375 0.204796 0.389477 0.093 Uiso 0.555(17) 1 calc R . P B 3
H25B H 0.380615 0.250312 0.423324 0.093 Uiso 0.555(17) 1 calc R . P B 3
C22B C 0.5439(9) 0.1667(10) 0.4589(3) 0.058(4) Uani 0.445(17) 1 d D U P B 4
H22C H 0.578444 0.199183 0.478179 0.069 Uiso 0.445(17) 1 calc R . P B 4
H22D H 0.582719 0.112983 0.450754 0.069 Uiso 0.445(17) 1 calc R . P B 4
C23B C 0.4426(13) 0.136(2) 0.4705(4) 0.110(12) Uani 0.445(17) 1 d D U P B 4
H23C H 0.444127 0.073385 0.481388 0.132 Uiso 0.445(17) 1 calc R . P B 4
H23D H 0.415089 0.180867 0.487730 0.132 Uiso 0.445(17) 1 calc R . P B 4
C24B C 0.3863(10) 0.1355(16) 0.4373(4) 0.074(5) Uani 0.445(17) 1 d D U P B 4
H24C H 0.327569 0.174107 0.439662 0.089 Uiso 0.445(17) 1 calc R . P B 4
H24D H 0.367425 0.071213 0.430830 0.089 Uiso 0.445(17) 1 calc R . P B 4
C25B C 0.4568(13) 0.1781(16) 0.4091(3) 0.071(5) Uani 0.445(17) 1 d D U P B 4
H25C H 0.490459 0.128510 0.395750 0.085 Uiso 0.445(17) 1 calc R . P B 4
H25D H 0.422175 0.219021 0.392317 0.085 Uiso 0.445(17) 1 calc R . P B 4
O7A O 0.2528(18) 0.311(3) 0.4273(6) 0.150(13) Uani 0.335(19) 1 d D U P C 5
C90A C 0.2029(18) 0.319(3) 0.3957(6) 0.084(6) Uani 0.335(19) 1 d D U P C 5
H90A H 0.196613 0.257052 0.384478 0.101 Uiso 0.335(19) 1 calc R . P C 5
H90B H 0.238230 0.360572 0.379350 0.101 Uiso 0.335(19) 1 calc R . P C 5
C91A C 0.1092(14) 0.357(2) 0.4030(5) 0.072(4) Uani 0.335(19) 1 d D U P C 5
H91A H 0.059747 0.324519 0.388712 0.087 Uiso 0.335(19) 1 calc R . P C 5
H91B H 0.107431 0.424221 0.397079 0.087 Uiso 0.335(19) 1 calc R . P C 5
C92A C 0.0906(18) 0.343(3) 0.4415(6) 0.092(6) Uani 0.335(19) 1 d D U P C 5
H92A H 0.049353 0.287652 0.445638 0.110 Uiso 0.335(19) 1 calc R . P C 5
H92B H 0.060067 0.398377 0.452185 0.110 Uiso 0.335(19) 1 calc R . P C 5
C93A C 0.192(2) 0.328(3) 0.4560(6) 0.077(5) Uani 0.335(19) 1 d D U P C 5
H93A H 0.213489 0.383503 0.469113 0.093 Uiso 0.335(19) 1 calc R . P C 5
H93B H 0.192665 0.273634 0.472243 0.093 Uiso 0.335(19) 1 calc R . P C 5
O7B O 0.2431(8) 0.3621(13) 0.4333(2) 0.126(6) Uani 0.665(19) 1 d D U P C 6
C90B C 0.2015(10) 0.3466(17) 0.4006(3) 0.088(5) Uani 0.665(19) 1 d D U P C 6
H90C H 0.242766 0.304079 0.386621 0.106 Uiso 0.665(19) 1 calc R . P C 6
H90D H 0.196266 0.406324 0.387624 0.106 Uiso 0.665(19) 1 calc R . P C 6
C91B C 0.1074(7) 0.3061(9) 0.4047(3) 0.065(3) Uani 0.665(19) 1 d D U P C 6
H91C H 0.106562 0.241530 0.395408 0.078 Uiso 0.665(19) 1 calc R . P C 6
H91D H 0.058814 0.343216 0.391747 0.078 Uiso 0.665(19) 1 calc R . P C 6
C92B C 0.0864(10) 0.3065(14) 0.4433(3) 0.092(5) Uani 0.665(19) 1 d D U P C 6
H92C H 0.077125 0.242238 0.452222 0.110 Uiso 0.665(19) 1 calc R . P C 6
H92D H 0.027979 0.343474 0.448459 0.110 Uiso 0.665(19) 1 calc R . P C 6
C93B C 0.1753(10) 0.3514(12) 0.4600(3) 0.066(3) Uani 0.665(19) 1 d D U P C 6
H93C H 0.158572 0.412714 0.470289 0.079 Uiso 0.665(19) 1 calc R . P C 6
H93D H 0.201072 0.311054 0.478991 0.079 Uiso 0.665(19) 1 calc R . P C 6


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O1 1.435(5) . ?
C2 C3 1.381(5) . ?
C2 C7 1.421(5) . ?
C2 O1 1.375(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.426(5) . ?
C6 C7 1.404(5) . ?
C6 C8 1.449(5) . ?
C7 O2 1.311(4) . ?
C7 Ca1 3.162(3) . ?
C8 H8 0.9500 . ?
C8 N1 1.277(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.532(5) . ?
C9 N1 1.471(4) . ?
C10 C11 1.540(4) . ?
C10 C12 1.524(5) . ?
C10 C13 1.529(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 N2 1.477(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.450(5) . ?
C14 N2 1.278(5) . ?
C15 C16 1.408(5) . ?
C15 C20 1.405(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(5) . ?
C19 C20 1.418(5) . ?
C19 O4 1.377(4) . ?
C20 O3 1.324(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 O4 1.448(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 O6 1.455(4) . ?
C26 C27A 1.509(6) . ?
C26 C27B 1.509(6) . ?
N2 Zn1 2.133(3) . ?
N1 Zn1 2.085(3) . ?
O1 Ca1 2.501(3) . ?
O2 Ca1 2.357(2) . ?
O2 Zn1 2.083(2) . ?
O3 Ca1 2.334(2) . ?
O3 Zn1 2.043(2) . ?
O4 Ca1 2.484(3) . ?
O5 Ca1 2.367(3) . ?
O5 C22A 1.471(8) . ?
O5 C25A 1.411(11) . ?
O5 C22B 1.448(10) . ?
O5 C25B 1.408(11) . ?
O6 Ca1 2.403(2) . ?
O6 C29A 1.445(5) . ?
O6 C29B 1.445(5) . ?
Ca1 Zn1 3.5783(7) . ?
Ca1 I2 3.1686(6) . ?
Zn1 I1 2.6315(5) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.432(12) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C28A 1.553(10) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28B 1.550(10) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C28B 1.479(9) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.549(13) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.483(14) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.587(14) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.540(15) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.481(14) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24B C25B 1.574(14) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
O7A C90A 1.387(15) . ?
O7A C93A 1.396(15) . ?
C90A H90A 0.9900 . ?
C90A H90B 0.9900 . ?
C90A C91A 1.44(2) . ?
C91A H91A 0.9900 . ?
C91A H91B 0.9900 . ?
C91A C92A 1.494(16) . ?
C92A H92A 0.9900 . ?
C92A H92B 0.9900 . ?
C92A C93A 1.527(19) . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
O7B C90B 1.385(10) . ?
O7B C93B 1.389(11) . ?
C90B H90C 0.9900 . ?
C90B H90D 0.9900 . ?
C90B C91B 1.441(15) . ?
C91B H91C 0.9900 . ?
C91B H91D 0.9900 . ?
C91B C92B 1.490(12) . ?
C92B H92C 0.9900 . ?
C92B H92D 0.9900 . ?
C92B C93B 1.530(14) . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
C3 C2 C7 121.8(3) . . ?
O1 C2 C3 124.3(3) . . ?
O1 C2 C7 113.9(3) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C8 116.2(3) . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 C8 123.6(3) . . ?
C2 C7 Ca1 81.3(2) . . ?
C6 C7 C2 117.0(3) . . ?
C6 C7 Ca1 153.1(2) . . ?
O2 C7 C2 118.3(3) . . ?
O2 C7 C6 124.7(3) . . ?
O2 C7 Ca1 41.97(14) . . ?
C6 C8 H8 116.2 . . ?
N1 C8 C6 127.6(3) . . ?
N1 C8 H8 116.2 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
N1 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
N1 C9 C10 112.5(3) . . ?
C9 C10 C11 106.7(3) . . ?
C12 C10 C9 111.5(3) . . ?
C12 C10 C11 109.5(3) . . ?
C12 C10 C13 111.1(3) . . ?
C13 C10 C9 111.1(3) . . ?
C13 C10 C11 106.7(3) . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 108.7 . . ?
C10 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N2 C13 C10 114.2(3) . . ?
N2 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
C15 C14 H14 115.8 . . ?
N2 C14 H14 115.8 . . ?
N2 C14 C15 128.5(3) . . ?
C16 C15 C14 116.9(3) . . ?
C20 C15 C14 123.0(3) . . ?
C20 C15 C16 119.9(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 121.6(3) . . ?
O4 C19 C18 124.7(3) . . ?
O4 C19 C20 113.6(3) . . ?
C15 C20 C19 117.6(3) . . ?
O3 C20 C15 124.1(3) . . ?
O3 C20 C19 118.3(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H26A C26 H26B 108.6 . . ?
H26C C26 H26D 108.6 . . ?
O6 C26 H26A 110.4 . . ?
O6 C26 H26B 110.4 . . ?
O6 C26 H26C 110.4 . . ?
O6 C26 H26D 110.4 . . ?
O6 C26 C27A 106.5(3) . . ?
O6 C26 C27B 106.5(3) . . ?
C27A C26 H26A 110.4 . . ?
C27A C26 H26B 110.4 . . ?
C27B C26 H26C 110.4 . . ?
C27B C26 H26D 110.4 . . ?
C13 N2 Zn1 121.7(2) . . ?
C14 N2 C13 114.6(3) . . ?
C14 N2 Zn1 122.2(2) . . ?
C8 N1 C9 115.6(3) . . ?
C8 N1 Zn1 127.3(2) . . ?
C9 N1 Zn1 117.1(2) . . ?
C1 O1 Ca1 130.0(3) . . ?
C2 O1 C1 116.5(3) . . ?
C2 O1 Ca1 111.5(2) . . ?
C7 O2 Ca1 116.20(19) . . ?
C7 O2 Zn1 129.5(2) . . ?
Zn1 O2 Ca1 107.25(9) . . ?
C20 O3 Ca1 123.60(19) . . ?
C20 O3 Zn1 126.0(2) . . ?
Zn1 O3 Ca1 109.48(10) . . ?
C19 O4 C21 115.2(3) . . ?
C19 O4 Ca1 118.6(2) . . ?
C21 O4 Ca1 126.2(3) . . ?
C22A O5 Ca1 130.6(4) . . ?
C25A O5 Ca1 123.1(5) . . ?
C25A O5 C22A 96.8(8) . . ?
C22B O5 Ca1 126.8(5) . . ?
C25B O5 Ca1 121.2(5) . . ?
C25B O5 C22B 103.7(10) . . ?
C26 O6 Ca1 120.6(2) . . ?
C29A O6 C26 109.1(3) . . ?
C29A O6 Ca1 127.8(2) . . ?
C29B O6 C26 109.1(3) . . ?
C29B O6 Ca1 127.8(2) . . ?
C7 Ca1 Zn1 54.08(6) . . ?
C7 Ca1 I2 122.88(6) . . ?
O1 Ca1 C7 47.14(8) . . ?
O1 Ca1 Zn1 98.29(6) . . ?
O1 Ca1 I2 82.14(6) . . ?
O2 Ca1 C7 21.83(8) . . ?
O2 Ca1 O1 64.69(8) . . ?
O2 Ca1 O4 129.64(8) . . ?
O2 Ca1 O5 95.18(10) . . ?
O2 Ca1 O6 81.19(8) . . ?
O2 Ca1 Zn1 33.77(5) . . ?
O2 Ca1 I2 144.49(6) . . ?
O3 Ca1 C7 85.32(8) . . ?
O3 Ca1 O1 130.85(8) . . ?
O3 Ca1 O2 66.20(8) . . ?
O3 Ca1 O4 65.22(8) . . ?
O3 Ca1 O5 99.08(9) . . ?
O3 Ca1 O6 87.96(8) . . ?
O3 Ca1 Zn1 32.57(5) . . ?
O3 Ca1 I2 145.69(6) . . ?
O4 Ca1 C7 150.42(8) . . ?
O4 Ca1 O1 159.07(9) . . ?
O4 Ca1 Zn1 96.42(6) . . ?
O4 Ca1 I2 85.80(6) . . ?
O5 Ca1 C7 103.18(10) . . ?
O5 Ca1 O1 83.55(11) . . ?
O5 Ca1 O4 80.11(11) . . ?
O5 Ca1 O6 170.07(11) . . ?
O5 Ca1 Zn1 96.30(7) . . ?
O5 Ca1 I2 93.21(7) . . ?
O6 Ca1 C7 70.24(8) . . ?
O6 Ca1 O1 86.55(9) . . ?
O6 Ca1 O4 109.34(10) . . ?
O6 Ca1 Zn1 85.84(6) . . ?
O6 Ca1 I2 84.68(6) . . ?
I2 Ca1 Zn1 170.47(2) . . ?
N2 Zn1 Ca1 122.08(8) . . ?
N2 Zn1 I1 97.87(7) . . ?
N1 Zn1 N2 91.84(11) . . ?
N1 Zn1 Ca1 121.13(8) . . ?
N1 Zn1 I1 104.16(8) . . ?
O2 Zn1 N2 149.84(10) . . ?
O2 Zn1 N1 87.13(10) . . ?
O2 Zn1 Ca1 38.98(6) . . ?
O2 Zn1 I1 111.61(7) . . ?
O3 Zn1 N2 86.97(10) . . ?
O3 Zn1 N1 144.27(10) . . ?
O3 Zn1 O2 76.76(9) . . ?
O3 Zn1 Ca1 37.95(6) . . ?
O3 Zn1 I1 111.39(7) . . ?
I1 Zn1 Ca1 115.126(17) . . ?
C26 C27A H27A 110.8 . . ?
C26 C27A H27B 110.8 . . ?
H27A C27A H27B 108.9 . . ?
C28A C27A C26 104.5(5) . . ?
C28A C27A H27A 110.8 . . ?
C28A C27A H27B 110.8 . . ?
O6 C29A H29A 111.4 . . ?
O6 C29A H29B 111.4 . . ?
O6 C29A C28A 102.0(5) . . ?
H29A C29A H29B 109.2 . . ?
C28A C29A H29A 111.4 . . ?
C28A C29A H29B 111.4 . . ?
C27A C28A C29A 104.4(6) . . ?
C27A C28A H28A 110.9 . . ?
C27A C28A H28B 110.9 . . ?
C29A C28A H28A 110.9 . . ?
C29A C28A H28B 110.9 . . ?
H28A C28A H28B 108.9 . . ?
C26 C27B H27C 111.1 . . ?
C26 C27B H27D 111.1 . . ?
C26 C27B C28B 103.3(4) . . ?
H27C C27B H27D 109.1 . . ?
C28B C27B H27C 111.1 . . ?
C28B C27B H27D 111.1 . . ?
O6 C29B H29C 110.3 . . ?
O6 C29B H29D 110.3 . . ?
O6 C29B C28B 107.2(4) . . ?
H29C C29B H29D 108.5 . . ?
C28B C29B H29C 110.3 . . ?
C28B C29B H29D 110.3 . . ?
C27B C28B H28C 111.3 . . ?
C27B C28B H28D 111.3 . . ?
C29B C28B C27B 102.4(5) . . ?
C29B C28B H28C 111.3 . . ?
C29B C28B H28D 111.3 . . ?
H28C C28B H28D 109.2 . . ?
O5 C22A H22A 111.9 . . ?
O5 C22A H22B 111.9 . . ?
O5 C22A C23A 99.5(7) . . ?
H22A C22A H22B 109.6 . . ?
C23A C22A H22A 111.9 . . ?
C23A C22A H22B 111.9 . . ?
C22A C23A H23A 111.5 . . ?
C22A C23A H23B 111.5 . . ?
H23A C23A H23B 109.3 . . ?
C24A C23A C22A 101.3(7) . . ?
C24A C23A H23A 111.5 . . ?
C24A C23A H23B 111.5 . . ?
C23A C24A H24A 111.2 . . ?
C23A C24A H24B 111.2 . . ?
C23A C24A C25A 102.8(7) . . ?
H24A C24A H24B 109.1 . . ?
C25A C24A H24A 111.2 . . ?
C25A C24A H24B 111.2 . . ?
O5 C25A C24A 102.1(8) . . ?
O5 C25A H25A 111.3 . . ?
O5 C25A H25B 111.3 . . ?
C24A C25A H25A 111.3 . . ?
C24A C25A H25B 111.3 . . ?
H25A C25A H25B 109.2 . . ?
O5 C22B H22C 111.5 . . ?
O5 C22B H22D 111.5 . . ?
O5 C22B C23B 101.2(9) . . ?
H22C C22B H22D 109.3 . . ?
C23B C22B H22C 111.5 . . ?
C23B C22B H22D 111.5 . . ?
C22B C23B H23C 110.9 . . ?
C22B C23B H23D 110.9 . . ?
H23C C23B H23D 109.0 . . ?
C24B C23B C22B 104.1(8) . . ?
C24B C23B H23C 110.9 . . ?
C24B C23B H23D 110.9 . . ?
C23B C24B H24C 110.9 . . ?
C23B C24B H24D 110.9 . . ?
C23B C24B C25B 104.1(8) . . ?
H24C C24B H24D 108.9 . . ?
C25B C24B H24C 110.9 . . ?
C25B C24B H24D 110.9 . . ?
O5 C25B C24B 102.5(9) . . ?
O5 C25B H25C 111.3 . . ?
O5 C25B H25D 111.3 . . ?
C24B C25B H25C 111.3 . . ?
C24B C25B H25D 111.3 . . ?
H25C C25B H25D 109.2 . . ?
C90A O7A C93A 110.6(15) . . ?
O7A C90A H90A 110.0 . . ?
O7A C90A H90B 110.0 . . ?
O7A C90A C91A 108.7(15) . . ?
H90A C90A H90B 108.3 . . ?
C91A C90A H90A 110.0 . . ?
C91A C90A H90B 110.0 . . ?
C90A C91A H91A 110.3 . . ?
C90A C91A H91B 110.3 . . ?
C90A C91A C92A 106.9(15) . . ?
H91A C91A H91B 108.6 . . ?
C92A C91A H91A 110.3 . . ?
C92A C91A H91B 110.3 . . ?
C91A C92A H92A 111.3 . . ?
C91A C92A H92B 111.3 . . ?
C91A C92A C93A 102.1(14) . . ?
H92A C92A H92B 109.2 . . ?
C93A C92A H92A 111.3 . . ?
C93A C92A H92B 111.3 . . ?
O7A C93A C92A 107.8(14) . . ?
O7A C93A H93A 110.2 . . ?
O7A C93A H93B 110.2 . . ?
C92A C93A H93A 110.2 . . ?
C92A C93A H93B 110.2 . . ?
H93A C93A H93B 108.5 . . ?
C90B O7B C93B 110.4(8) . . ?
O7B C90B H90C 109.6 . . ?
O7B C90B H90D 109.6 . . ?
O7B C90B C91B 110.3(9) . . ?
H90C C90B H90D 108.1 . . ?
C91B C90B H90C 109.6 . . ?
C91B C90B H90D 109.6 . . ?
C90B C91B H91C 110.5 . . ?
C90B C91B H91D 110.5 . . ?
C90B C91B C92B 106.4(8) . . ?
H91C C91B H91D 108.6 . . ?
C92B C91B H91C 110.5 . . ?
C92B C91B H91D 110.5 . . ?
C91B C92B H92C 110.9 . . ?
C91B C92B H92D 110.9 . . ?
C91B C92B C93B 104.4(8) . . ?
H92C C92B H92D 108.9 . . ?
C93B C92B H92C 110.9 . . ?
C93B C92B H92D 110.9 . . ?
O7B C93B C92B 107.1(7) . . ?
O7B C93B H93C 110.3 . . ?
O7B C93B H93D 110.3 . . ?
C92B C93B H93C 110.3 . . ?
C92B C93B H93D 110.3 . . ?
H93C C93B H93D 108.5 . . ?

_olex2_submission_original_sample_id 009CKW17
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_044ckw17
_database_code_depnum_ccdc_archive 'CCDC 2057259'
loop_
_audit_author_name
_audit_author_address
'Ryan Kerr'
;The University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H32 Br Li Mg N2 O5'
_chemical_formula_sum            'C25 H32 Br Li Mg N2 O5'
_chemical_formula_weight         551.68
_chemical_melting_point          ?
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.35440(10)
_cell_length_b                   10.96250(10)
_cell_length_c                   19.51870(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.0480(10)
_cell_angle_gamma                90
_cell_volume                     2643.52(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34734
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.063
_cell_measurement_theta_min      4.485
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    2.656
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.87599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.211
_diffrn_reflns_theta_min         3.578
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5261
_reflns_number_total             5531
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+1.0182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C13(H13A,H13B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C14(H14), C16(H16), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.37383(15) 0.13995(15) 0.38106(11) 0.0438(4) Uani 1 1 d . . . . .
H1A H 0.380262 0.098147 0.425255 0.066 Uiso 1 1 calc GR . . . .
H1B H 0.445868 0.149805 0.360821 0.066 Uiso 1 1 calc GR . . . .
H1C H 0.328286 0.091499 0.350220 0.066 Uiso 1 1 calc GR . . . .
C2 C 0.21946(11) 0.25905(12) 0.41282(7) 0.0220(3) Uani 1 1 d . . . . .
C3 C 0.15925(13) 0.15963(13) 0.43284(7) 0.0276(3) Uani 1 1 d . . . . .
H3 H 0.191089 0.080818 0.434763 0.033 Uiso 1 1 calc R . . . .
C4 C 0.04992(13) 0.17644(14) 0.45041(8) 0.0296(3) Uani 1 1 d . . . . .
H4 H 0.008048 0.108887 0.465463 0.035 Uiso 1 1 calc R . . . .
C5 C 0.00332(12) 0.28971(13) 0.44597(7) 0.0250(3) Uani 1 1 d . . . . .
H5 H -0.070835 0.299468 0.457591 0.030 Uiso 1 1 calc R . . . .
C6 C 0.06375(10) 0.39210(12) 0.42441(6) 0.0198(2) Uani 1 1 d . . . . .
C7 C 0.17530(10) 0.37878(12) 0.41103(6) 0.0188(2) Uani 1 1 d . . . . .
C8 C 0.00766(10) 0.50693(12) 0.41309(6) 0.0205(2) Uani 1 1 d . . . . .
H8 H -0.065080 0.511818 0.428595 0.025 Uiso 1 1 calc R . . . .
C9 C -0.02571(11) 0.70723(13) 0.37511(7) 0.0241(3) Uani 1 1 d . . . . .
H9A H 0.004949 0.778271 0.399702 0.029 Uiso 1 1 calc R . . . .
H9B H -0.096529 0.687951 0.396197 0.029 Uiso 1 1 calc R . . . .
C10 C -0.04383(11) 0.74223(13) 0.29956(7) 0.0261(3) Uani 1 1 d . . . . .
C11 C -0.08438(13) 0.63361(15) 0.25834(8) 0.0338(3) Uani 1 1 d . . . . .
H11A H -0.029069 0.569530 0.258180 0.051 Uiso 1 1 calc GR . . . .
H11B H -0.099276 0.659296 0.211177 0.051 Uiso 1 1 calc GR . . . .
H11C H -0.150910 0.602047 0.279123 0.051 Uiso 1 1 calc GR . . . .
C12 C -0.12845(14) 0.84493(17) 0.29908(10) 0.0403(4) Uani 1 1 d . . . . .
H12A H -0.141193 0.871621 0.251839 0.060 Uiso 1 1 calc GR . . . .
H12B H -0.101819 0.913828 0.326287 0.060 Uiso 1 1 calc GR . . . .
H12C H -0.196307 0.814849 0.318808 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.05910(12) 0.79624(12) 0.26675(8) 0.0256(3) Uani 1 1 d . . . . .
H13A H 0.040337 0.828582 0.220898 0.031 Uiso 1 1 calc R . . . .
H13B H 0.084124 0.865656 0.295083 0.031 Uiso 1 1 calc R . . . .
C14 C 0.18335(11) 0.68971(11) 0.19845(7) 0.0206(3) Uani 1 1 d . . . . .
H14 H 0.148732 0.733447 0.162580 0.025 Uiso 1 1 calc R . . . .
C15 C 0.27008(10) 0.60796(12) 0.17870(6) 0.0192(2) Uani 1 1 d . . . . .
C16 C 0.28577(11) 0.58443(13) 0.10834(7) 0.0249(3) Uani 1 1 d . . . . .
H16 H 0.243059 0.626481 0.075450 0.030 Uiso 1 1 calc R . . . .
C17 C 0.36197(12) 0.50156(14) 0.08663(7) 0.0285(3) Uani 1 1 d . . . . .
H17 H 0.372120 0.487642 0.039032 0.034 Uiso 1 1 calc R . . . .
C18 C 0.42477(11) 0.43750(13) 0.13455(7) 0.0253(3) Uani 1 1 d . . . . .
H18 H 0.476214 0.378802 0.119687 0.030 Uiso 1 1 calc R . . . .
C19 C 0.41110(10) 0.46058(12) 0.20333(7) 0.0200(2) Uani 1 1 d . . . . .
C20 C 0.33587(10) 0.54858(11) 0.22754(6) 0.0176(2) Uani 1 1 d . . . . .
C21 C 0.55435(14) 0.32839(17) 0.23921(9) 0.0397(4) Uani 1 1 d . . . . .
H21A H 0.529219 0.255617 0.214764 0.060 Uiso 1 1 calc GR . . . .
H21B H 0.591964 0.303801 0.281225 0.060 Uiso 1 1 calc GR . . . .
H21C H 0.604072 0.374437 0.209889 0.060 Uiso 1 1 calc GR . . . .
C22 C 0.55988(13) 0.58251(15) 0.38825(8) 0.0332(3) Uani 1 1 d . . . . .
H22A H 0.509746 0.650176 0.399231 0.040 Uiso 1 1 calc R . . . .
H22B H 0.579691 0.587597 0.339196 0.040 Uiso 1 1 calc R . . . .
C23 C 0.65978(13) 0.58836(18) 0.43298(10) 0.0415(4) Uani 1 1 d . . . . .
H23A H 0.642298 0.618367 0.479512 0.050 Uiso 1 1 calc R . . . .
H23B H 0.716098 0.641215 0.412497 0.050 Uiso 1 1 calc R . . . .
C24 C 0.69513(12) 0.45587(18) 0.43434(9) 0.0389(4) Uani 1 1 d . . . . .
H24A H 0.734647 0.433464 0.392073 0.047 Uiso 1 1 calc R . . . .
H24B H 0.741301 0.438379 0.474645 0.047 Uiso 1 1 calc R . . . .
C25 C 0.58782(12) 0.39023(15) 0.43899(8) 0.0326(3) Uani 1 1 d . . . . .
H25A H 0.592450 0.308998 0.417018 0.039 Uiso 1 1 calc R . . . .
H25B H 0.566276 0.379325 0.487442 0.039 Uiso 1 1 calc R . . . .
Li1 Li 0.37941(18) 0.4299(2) 0.35236(12) 0.0237(5) Uani 1 1 d . . . . .
N1 N 0.04693(8) 0.60248(10) 0.38416(5) 0.0197(2) Uani 1 1 d . . . . .
N2 N 0.14853(9) 0.70909(10) 0.25939(6) 0.0201(2) Uani 1 1 d . . . . .
O1 O 0.32602(8) 0.25666(9) 0.39104(5) 0.0274(2) Uani 1 1 d . . . . .
O2 O 0.23941(7) 0.46879(8) 0.39549(5) 0.02335(19) Uani 1 1 d . . . . .
O3 O 0.33108(7) 0.56847(9) 0.29317(5) 0.02129(19) Uani 1 1 d . . . . .
O4 O 0.46424(8) 0.40273(9) 0.25626(5) 0.0265(2) Uani 1 1 d . . . . .
O5 O 0.51083(8) 0.46648(10) 0.40347(5) 0.0285(2) Uani 1 1 d . . . . .
Mg1 Mg 0.21093(3) 0.62715(4) 0.35107(2) 0.01648(9) Uani 1 1 d . . . . .
Br1 Br 0.26880(2) 0.80527(2) 0.42304(2) 0.02613(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O1 1.4227(18) . ?
C2 C3 1.376(2) . ?
C2 C7 1.4219(18) . ?
C2 O1 1.3840(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.4124(18) . ?
C6 C7 1.4105(18) . ?
C6 C8 1.4536(18) . ?
C7 O2 1.3013(16) . ?
C8 H8 0.9500 . ?
C8 N1 1.2854(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5399(19) . ?
C9 N1 1.4679(16) . ?
C10 C11 1.522(2) . ?
C10 C12 1.5365(19) . ?
C10 C13 1.542(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 N2 1.4678(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.4493(18) . ?
C14 N2 1.2829(18) . ?
C15 C16 1.4108(18) . ?
C15 C20 1.4115(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.3765(18) . ?
C19 C20 1.4208(17) . ?
C19 O4 1.3781(16) . ?
C20 O3 1.3008(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 O4 1.4194(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.513(2) . ?
C22 O5 1.4401(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.517(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.511(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 O5 1.4433(17) . ?
Li1 O1 2.148(3) . ?
Li1 O2 1.971(2) . ?
Li1 O3 1.999(3) . ?
Li1 O4 2.170(3) . ?
Li1 O5 1.947(2) . ?
Li1 Mg1 3.001(2) . ?
N1 Mg1 2.1443(11) . ?
N2 Mg1 2.1450(12) . ?
O2 Mg1 1.9720(10) . ?
O3 Mg1 1.9740(10) . ?
Mg1 Br1 2.5091(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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
C3 C2 C7 122.04(13) . . ?
C3 C2 O1 125.92(13) . . ?
O1 C2 C7 112.02(11) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.01(13) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.44(13) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.09(13) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C8 118.78(12) . . ?
C7 C6 C5 119.32(12) . . ?
C7 C6 C8 121.82(12) . . ?
C6 C7 C2 117.77(12) . . ?
O2 C7 C2 118.17(12) . . ?
O2 C7 C6 124.03(12) . . ?
C6 C8 H8 116.8 . . ?
N1 C8 C6 126.33(12) . . ?
N1 C8 H8 116.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
N1 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
N1 C9 C10 113.48(11) . . ?
C9 C10 C13 111.97(11) . . ?
C11 C10 C9 111.03(12) . . ?
C11 C10 C12 110.27(13) . . ?
C11 C10 C13 110.61(12) . . ?
C12 C10 C9 106.67(12) . . ?
C12 C10 C13 106.10(12) . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 108.7 . . ?
C10 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N2 C13 C10 114.31(11) . . ?
N2 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
C15 C14 H14 116.7 . . ?
N2 C14 H14 116.7 . . ?
N2 C14 C15 126.70(12) . . ?
C16 C15 C14 118.31(12) . . ?
C16 C15 C20 119.58(12) . . ?
C20 C15 C14 122.07(12) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.01(13) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.23(12) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.33(13) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 122.01(12) . . ?
C18 C19 O4 125.99(12) . . ?
O4 C19 C20 111.99(11) . . ?
C15 C20 C19 117.71(11) . . ?
O3 C20 C15 124.14(11) . . ?
O3 C20 C19 118.15(11) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H22A C22 H22B 108.8 . . ?
C23 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
O5 C22 H22A 110.7 . . ?
O5 C22 H22B 110.7 . . ?
O5 C22 C23 105.17(13) . . ?
C22 C23 H23A 111.4 . . ?
C22 C23 H23B 111.4 . . ?
C22 C23 C24 101.79(14) . . ?
H23A C23 H23B 109.3 . . ?
C24 C23 H23A 111.4 . . ?
C24 C23 H23B 111.4 . . ?
C23 C24 H24A 111.4 . . ?
C23 C24 H24B 111.4 . . ?
H24A C24 H24B 109.3 . . ?
C25 C24 C23 101.79(12) . . ?
C25 C24 H24A 111.4 . . ?
C25 C24 H24B 111.4 . . ?
C24 C25 H25A 110.6 . . ?
C24 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
O5 C25 C24 105.86(13) . . ?
O5 C25 H25A 110.6 . . ?
O5 C25 H25B 110.6 . . ?
O1 Li1 O4 109.34(11) . . ?
O1 Li1 Mg1 115.27(9) . . ?
O2 Li1 O1 76.77(9) . . ?
O2 Li1 O3 79.67(9) . . ?
O2 Li1 O4 145.45(13) . . ?
O2 Li1 Mg1 40.44(5) . . ?
O3 Li1 O1 141.56(12) . . ?
O3 Li1 O4 75.47(9) . . ?
O3 Li1 Mg1 40.63(5) . . ?
O4 Li1 Mg1 115.28(9) . . ?
O5 Li1 O1 104.96(11) . . ?
O5 Li1 O2 117.93(13) . . ?
O5 Li1 O3 112.84(12) . . ?
O5 Li1 O4 93.90(10) . . ?
O5 Li1 Mg1 115.73(10) . . ?
C8 N1 C9 117.35(11) . . ?
C8 N1 Mg1 126.31(9) . . ?
C9 N1 Mg1 116.29(9) . . ?
C13 N2 Mg1 117.45(9) . . ?
C14 N2 C13 116.85(11) . . ?
C14 N2 Mg1 125.70(9) . . ?
C1 O1 Li1 128.28(12) . . ?
C2 O1 C1 117.01(12) . . ?
C2 O1 Li1 112.56(10) . . ?
C7 O2 Li1 118.04(11) . . ?
C7 O2 Mg1 131.42(8) . . ?
Li1 O2 Mg1 99.14(8) . . ?
C20 O3 Li1 115.33(10) . . ?
C20 O3 Mg1 130.79(8) . . ?
Mg1 O3 Li1 98.12(8) . . ?
C19 O4 C21 117.50(11) . . ?
C19 O4 Li1 110.78(9) . . ?
C21 O4 Li1 131.36(11) . . ?
C22 O5 C25 109.47(11) . . ?
C22 O5 Li1 115.29(11) . . ?
C25 O5 Li1 132.53(12) . . ?
N1 Mg1 Li1 124.20(6) . . ?
N1 Mg1 N2 88.00(4) . . ?
N1 Mg1 Br1 101.44(3) . . ?
N2 Mg1 Li1 123.88(6) . . ?
N2 Mg1 Br1 104.08(3) . . ?
O2 Mg1 Li1 40.42(5) . . ?
O2 Mg1 N1 85.69(4) . . ?
O2 Mg1 N2 143.07(5) . . ?
O2 Mg1 O3 80.26(4) . . ?
O2 Mg1 Br1 112.84(3) . . ?
O3 Mg1 Li1 41.26(5) . . ?
O3 Mg1 N1 147.41(5) . . ?
O3 Mg1 N2 85.92(4) . . ?
O3 Mg1 Br1 111.10(3) . . ?
Br1 Mg1 Li1 111.02(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_045ckw17
_database_code_depnum_ccdc_archive 'CCDC 2057260'
loop_
_audit_author_name
_audit_author_address
'Ryan Kerr'
;The University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H72 Mg3 N6 O12'
_chemical_formula_sum            'C63 H72 Mg3 N6 O12'
_chemical_formula_weight         1178.19
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Mg Mg 0.1719 0.1771 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   26.6385(5)
_cell_length_b                   12.1506(2)
_cell_length_c                   18.5863(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6015.90(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11925
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.895
_cell_measurement_theta_min      3.269
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.70743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38599
_diffrn_reflns_point_group_measured_fraction_full 0.827
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.091
_diffrn_reflns_theta_min         3.318
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.567
_reflns_Friedel_fraction_full    0.641
_reflns_Friedel_fraction_max     0.602
_reflns_number_gt                9223
_reflns_number_total             10130
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 2985 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         10130
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+1.7386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1227
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O12-C63A \\sim O12-C63B
 with sigma of 0.02
3. Others
 Sof(C63B)=Sof(H63D)=Sof(H63E)=Sof(H63F)=1-FVAR(1)
 Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C29(H29A,H29B), C31(H31A,H31B), C50(H50A,H50B),
 C52(H52A,H52B)
4.b Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C),
 C63A(H63A,H63B,H63C), C63B(H63D,H63E,H63F)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C13(H13), C14(H14), C15(H15),
 C24(H24), C25(H25), C26(H26), C28(H28), C32(H32), C34(H34), C35(H35), C36(H36),
  C45(H45), C46(H46), C47(H47), C49(H49), C53(H53), C55(H55), C56(H56), C57(H57)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.29239(13) -0.0137(3) 0.4580(2) 0.0285(7) Uani 1 1 d . . . . .
C2 C 0.29015(14) -0.1201(3) 0.4914(2) 0.0326(8) Uani 1 1 d . . . . .
C3 C 0.25610(16) -0.1988(3) 0.4700(3) 0.0419(9) Uani 1 1 d . . . . .
H3 H 0.256244 -0.268781 0.492804 0.050 Uiso 1 1 calc R . . . .
C4 C 0.22136(18) -0.1777(4) 0.4155(3) 0.0478(11) Uani 1 1 d . . . . .
H4 H 0.197982 -0.232458 0.401094 0.057 Uiso 1 1 calc R . . . .
C5 C 0.22166(16) -0.0756(4) 0.3829(3) 0.0409(9) Uani 1 1 d . . . . .
H5 H 0.198161 -0.060521 0.345706 0.049 Uiso 1 1 calc R . . . .
C6 C 0.25609(13) 0.0071(3) 0.4035(2) 0.0314(8) Uani 1 1 d . . . . .
C7 C 0.25092(14) 0.1131(3) 0.3686(2) 0.0309(7) Uani 1 1 d . . . . .
H7 H 0.224420 0.119966 0.334724 0.037 Uiso 1 1 calc R . . . .
C8 C 0.26249(15) 0.2993(3) 0.3413(2) 0.0348(8) Uani 1 1 d . . . . .
H8A H 0.236179 0.280727 0.305737 0.042 Uiso 1 1 calc R . . . .
H8B H 0.291497 0.330180 0.314843 0.042 Uiso 1 1 calc R . . . .
C9 C 0.24200(14) 0.3870(3) 0.3935(2) 0.0325(8) Uani 1 1 d . . . . .
C10 C 0.28355(14) 0.4289(3) 0.4437(2) 0.0331(8) Uani 1 1 d . . . . .
H10A H 0.310334 0.462637 0.414047 0.040 Uiso 1 1 calc R . . . .
H10B H 0.269426 0.487336 0.474785 0.040 Uiso 1 1 calc R . . . .
C11 C 0.29820(13) 0.3498(3) 0.5570(2) 0.0306(7) Uani 1 1 d . . . . .
H11 H 0.276942 0.406951 0.574030 0.037 Uiso 1 1 calc R . . . .
C12 C 0.31947(13) 0.2748(3) 0.6102(2) 0.0281(7) Uani 1 1 d . . . . .
C13 C 0.29494(15) 0.2660(4) 0.6771(2) 0.0398(9) Uani 1 1 d . . . . .
H13 H 0.265521 0.308292 0.685510 0.048 Uiso 1 1 calc R . . . .
C14 C 0.31242(17) 0.1984(4) 0.7300(2) 0.0450(10) Uani 1 1 d . . . . .
H14 H 0.294718 0.191338 0.774133 0.054 Uiso 1 1 calc R . . . .
C15 C 0.35629(18) 0.1401(3) 0.7184(2) 0.0403(9) Uani 1 1 d . . . . .
H15 H 0.368735 0.093053 0.755120 0.048 Uiso 1 1 calc R . . . .
C16 C 0.38252(15) 0.1493(3) 0.6540(2) 0.0311(7) Uani 1 1 d . . . . .
C17 C 0.36519(13) 0.2169(3) 0.59747(19) 0.0241(6) Uani 1 1 d . . . . .
C18 C 0.3095(2) -0.0993(4) 0.6124(3) 0.0523(11) Uani 1 1 d . . . . .
H18A H 0.334170 -0.119618 0.649155 0.078 Uiso 1 1 calc R . . . .
H18B H 0.308272 -0.018937 0.607879 0.078 Uiso 1 1 calc R . . . .
H18C H 0.276342 -0.126882 0.626310 0.078 Uiso 1 1 calc R . . . .
C19 C 0.19763(15) 0.3428(4) 0.4369(3) 0.0396(9) Uani 1 1 d . . . . .
H19A H 0.208726 0.280440 0.466353 0.059 Uiso 1 1 calc R . . . .
H19B H 0.184649 0.401070 0.468311 0.059 Uiso 1 1 calc R . . . .
H19C H 0.171087 0.318599 0.404053 0.059 Uiso 1 1 calc R . . . .
C20 C 0.22504(19) 0.4845(4) 0.3473(3) 0.0486(11) Uani 1 1 d . . . . .
H20A H 0.253617 0.512482 0.319614 0.073 Uiso 1 1 calc R . . . .
H20B H 0.198536 0.460539 0.314298 0.073 Uiso 1 1 calc R . . . .
H20C H 0.212097 0.543010 0.378556 0.073 Uiso 1 1 calc R . . . .
C21 C 0.4319(2) 0.0074(5) 0.6038(3) 0.0655(17) Uani 1 1 d . . . . .
H21A H 0.466329 -0.021110 0.605056 0.098 Uiso 1 1 calc R . . . .
H21B H 0.408657 -0.049911 0.620122 0.098 Uiso 1 1 calc R . . . .
H21C H 0.423402 0.029028 0.554517 0.098 Uiso 1 1 calc R . . . .
C22 C 0.42082(12) 0.3024(3) 0.34452(19) 0.0241(6) Uani 1 1 d . . . . .
C23 C 0.40725(13) 0.2112(3) 0.3018(2) 0.0285(7) Uani 1 1 d . . . . .
C24 C 0.42353(15) 0.1993(4) 0.2320(2) 0.0347(8) Uani 1 1 d . . . . .
H24 H 0.412954 0.138081 0.204030 0.042 Uiso 1 1 calc R . . . .
C25 C 0.45585(16) 0.2783(4) 0.2026(2) 0.0376(9) Uani 1 1 d . . . . .
H25 H 0.467573 0.270340 0.154630 0.045 Uiso 1 1 calc R . . . .
C26 C 0.47073(14) 0.3677(3) 0.2433(2) 0.0337(8) Uani 1 1 d . . . . .
H26 H 0.492227 0.421443 0.222572 0.040 Uiso 1 1 calc R . . . .
C27 C 0.45446(13) 0.3805(3) 0.3152(2) 0.0279(7) Uani 1 1 d . . . . .
C28 C 0.47169(13) 0.4733(3) 0.3578(2) 0.0288(7) Uani 1 1 d . . . . .
H28 H 0.486511 0.533780 0.333248 0.035 Uiso 1 1 calc R . . . .
C29 C 0.48131(13) 0.5814(3) 0.4622(2) 0.0298(8) Uani 1 1 d . . . . .
H29A H 0.503647 0.624877 0.430551 0.036 Uiso 1 1 calc R . . . .
H29B H 0.499874 0.564953 0.507123 0.036 Uiso 1 1 calc R . . . .
C30 C 0.43380(13) 0.6502(3) 0.4805(2) 0.0299(7) Uani 1 1 d . . . . .
C31 C 0.39071(13) 0.5741(3) 0.5060(2) 0.0295(7) Uani 1 1 d . . . . .
H31A H 0.365170 0.618461 0.531575 0.035 Uiso 1 1 calc R . . . .
H31B H 0.374407 0.540053 0.463583 0.035 Uiso 1 1 calc R . . . .
C32 C 0.40251(13) 0.4989(3) 0.6210(2) 0.0286(7) Uani 1 1 d . . . . .
H32 H 0.382621 0.559016 0.636984 0.034 Uiso 1 1 calc R . . . .
C33 C 0.42341(13) 0.4253(3) 0.6754(2) 0.0275(7) Uani 1 1 d . . . . .
C34 C 0.40359(14) 0.4247(3) 0.7449(2) 0.0310(7) Uani 1 1 d . . . . .
H34 H 0.377068 0.473968 0.756395 0.037 Uiso 1 1 calc R . . . .
C35 C 0.42141(15) 0.3547(3) 0.7974(2) 0.0351(8) Uani 1 1 d . . . . .
H35 H 0.407152 0.355472 0.844218 0.042 Uiso 1 1 calc R . . . .
C36 C 0.46078(15) 0.2824(3) 0.7809(2) 0.0322(8) Uani 1 1 d . . . . .
H36 H 0.473335 0.233485 0.816495 0.039 Uiso 1 1 calc R . . . .
C37 C 0.48111(12) 0.2830(3) 0.7127(2) 0.0264(7) Uani 1 1 d . . . . .
C38 C 0.46350(12) 0.3538(3) 0.65816(19) 0.0235(6) Uani 1 1 d . . . . .
C39 C 0.3725(2) 0.0307(4) 0.3121(3) 0.0491(11) Uani 1 1 d . . . . .
H39A H 0.350250 -0.011922 0.343508 0.074 Uiso 1 1 calc R . . . .
H39B H 0.358329 0.033303 0.263473 0.074 Uiso 1 1 calc R . . . .
H39C H 0.405637 -0.004179 0.310547 0.074 Uiso 1 1 calc R . . . .
C40 C 0.41516(17) 0.7113(3) 0.4138(3) 0.0393(9) Uani 1 1 d . . . . .
H40A H 0.406579 0.658042 0.376158 0.059 Uiso 1 1 calc R . . . .
H40B H 0.385353 0.754631 0.426168 0.059 Uiso 1 1 calc R . . . .
H40C H 0.441606 0.760564 0.396196 0.059 Uiso 1 1 calc R . . . .
C41 C 0.44734(16) 0.7324(3) 0.5396(3) 0.0379(9) Uani 1 1 d . . . . .
H41A H 0.459247 0.692484 0.582123 0.057 Uiso 1 1 calc R . . . .
H41B H 0.473856 0.781654 0.522314 0.057 Uiso 1 1 calc R . . . .
H41C H 0.417603 0.775721 0.552287 0.057 Uiso 1 1 calc R . . . .
C42 C 0.53205(17) 0.1241(4) 0.7326(2) 0.0394(9) Uani 1 1 d . . . . .
H42A H 0.559196 0.082515 0.709659 0.059 Uiso 1 1 calc R . . . .
H42B H 0.543303 0.150655 0.779735 0.059 Uiso 1 1 calc R . . . .
H42C H 0.502760 0.076212 0.738885 0.059 Uiso 1 1 calc R . . . .
C43 C 0.53490(13) 0.2392(3) 0.41652(19) 0.0247(6) Uani 1 1 d . . . . .
C44 C 0.52532(14) 0.1562(3) 0.3642(2) 0.0294(7) Uani 1 1 d . . . . .
C45 C 0.55258(15) 0.1529(4) 0.3004(2) 0.0361(8) Uani 1 1 d . . . . .
H45 H 0.545775 0.096630 0.266261 0.043 Uiso 1 1 calc R . . . .
C46 C 0.58934(16) 0.2298(4) 0.2858(2) 0.0395(9) Uani 1 1 d . . . . .
H46 H 0.606774 0.228029 0.241210 0.047 Uiso 1 1 calc R . . . .
C47 C 0.60059(14) 0.3093(3) 0.3363(2) 0.0333(8) Uani 1 1 d . . . . .
H47 H 0.626061 0.361891 0.326450 0.040 Uiso 1 1 calc R . . . .
C48 C 0.57484(12) 0.3132(3) 0.4021(2) 0.0268(7) Uani 1 1 d . . . . .
C49 C 0.59055(13) 0.3978(3) 0.4532(2) 0.0287(7) Uani 1 1 d . . . . .
H49 H 0.608079 0.459524 0.434389 0.034 Uiso 1 1 calc R . . . .
C50 C 0.60128(14) 0.4888(3) 0.5636(2) 0.0329(8) Uani 1 1 d . . . . .
H50A H 0.572904 0.520453 0.591124 0.039 Uiso 1 1 calc R . . . .
H50B H 0.613684 0.546391 0.530394 0.039 Uiso 1 1 calc R . . . .
C51 C 0.64374(14) 0.4589(3) 0.6167(2) 0.0326(8) Uani 1 1 d . . . . .
C52 C 0.62541(15) 0.3739(3) 0.6723(2) 0.0351(8) Uani 1 1 d . . . . .
H52A H 0.651390 0.364786 0.709944 0.042 Uiso 1 1 calc R . . . .
H52B H 0.594621 0.402014 0.695823 0.042 Uiso 1 1 calc R . . . .
C53 C 0.64619(14) 0.1893(3) 0.6534(2) 0.0345(8) Uani 1 1 d . . . . .
H53 H 0.672556 0.205912 0.686077 0.041 Uiso 1 1 calc R . . . .
C54 C 0.64560(15) 0.0784(4) 0.6236(2) 0.0373(9) Uani 1 1 d . . . . .
C55 C 0.68607(16) 0.0080(4) 0.6418(3) 0.0458(11) Uani 1 1 d . . . . .
H55 H 0.711230 0.033619 0.673917 0.055 Uiso 1 1 calc R . . . .
C56 C 0.6898(2) -0.0962(4) 0.6142(3) 0.0558(14) Uani 1 1 d . . . . .
H56 H 0.716948 -0.142379 0.627690 0.067 Uiso 1 1 calc R . . . .
C57 C 0.6536(2) -0.1341(4) 0.5663(3) 0.0510(12) Uani 1 1 d . . . . .
H57 H 0.656688 -0.205640 0.546156 0.061 Uiso 1 1 calc R . . . .
C58 C 0.61292(18) -0.0687(3) 0.5478(3) 0.0439(10) Uani 1 1 d . . . . .
C59 C 0.60772(15) 0.0416(3) 0.5759(2) 0.0340(8) Uani 1 1 d . . . . .
C60 C 0.4747(2) 0.0348(4) 0.4376(3) 0.0609(14) Uani 1 1 d . . . . .
H60A H 0.447116 -0.017763 0.431047 0.091 Uiso 1 1 calc R . . . .
H60B H 0.503740 -0.003237 0.458201 0.091 Uiso 1 1 calc R . . . .
H60C H 0.463902 0.093627 0.470189 0.091 Uiso 1 1 calc R . . . .
C61 C 0.65801(16) 0.5636(4) 0.6584(3) 0.0427(9) Uani 1 1 d . . . . .
H61A H 0.628645 0.590827 0.684711 0.064 Uiso 1 1 calc R . . . .
H61B H 0.684987 0.546692 0.692484 0.064 Uiso 1 1 calc R . . . .
H61C H 0.669485 0.620092 0.624531 0.064 Uiso 1 1 calc R . . . .
C62 C 0.68940(15) 0.4164(3) 0.5757(2) 0.0370(8) Uani 1 1 d . . . . .
H62A H 0.680245 0.349642 0.549191 0.056 Uiso 1 1 calc R . . . .
H62B H 0.700889 0.472816 0.541828 0.056 Uiso 1 1 calc R . . . .
H62C H 0.716391 0.399417 0.609781 0.056 Uiso 1 1 calc R . . . .
N1 N 0.27820(11) 0.1988(3) 0.37855(17) 0.0282(6) Uani 1 1 d . . . . .
N2 N 0.30599(10) 0.3446(2) 0.48936(17) 0.0257(6) Uani 1 1 d . . . . .
N3 N 0.40920(10) 0.4876(2) 0.55373(17) 0.0252(6) Uani 1 1 d . . . . .
N4 N 0.46808(11) 0.4785(2) 0.42651(17) 0.0268(6) Uani 1 1 d . . . . .
N5 N 0.58276(11) 0.3960(2) 0.52115(17) 0.0272(6) Uani 1 1 d . . . . .
N6 N 0.61473(11) 0.2670(3) 0.64013(18) 0.0307(6) Uani 1 1 d . . . . .
O1 O 0.32580(9) 0.05677(19) 0.47829(15) 0.0287(5) Uani 1 1 d . . . . .
O2 O 0.39036(9) 0.22801(19) 0.53684(13) 0.0234(5) Uani 1 1 d . . . . .
O3 O 0.32359(11) -0.1460(2) 0.54549(19) 0.0411(7) Uani 1 1 d . . . . .
O4 O 0.42826(13) 0.0970(2) 0.64820(19) 0.0449(7) Uani 1 1 d . . . . .
O5 O 0.40186(9) 0.30820(19) 0.40964(13) 0.0239(5) Uani 1 1 d . . . . .
O6 O 0.48509(8) 0.34712(19) 0.59442(13) 0.0230(5) Uani 1 1 d . . . . .
O7 O 0.37721(10) 0.1391(2) 0.33926(15) 0.0300(5) Uani 1 1 d . . . . .
O8 O 0.51878(10) 0.2156(2) 0.68844(15) 0.0308(5) Uani 1 1 d . . . . .
O9 O 0.50764(8) 0.24787(18) 0.47593(13) 0.0229(5) Uani 1 1 d . . . . .
O10 O 0.56993(11) 0.0999(2) 0.55702(17) 0.0356(6) Uani 1 1 d . . . . .
O11 O 0.48778(11) 0.0800(2) 0.37102(16) 0.0374(6) Uani 1 1 d . . . . .
O12 O 0.57677(14) -0.1048(3) 0.5023(2) 0.0561(9) Uani 1 1 d D . . . .
Mg1 Mg 0.34710(4) 0.20440(9) 0.44488(6) 0.0229(2) Uani 1 1 d . . . . .
Mg2 Mg 0.44419(4) 0.34096(8) 0.49962(6) 0.0208(2) Uani 1 1 d . . . . .
Mg3 Mg 0.54638(4) 0.25247(9) 0.57254(6) 0.0246(2) Uani 1 1 d . . . . .
C63A C 0.5851(4) -0.0847(10) 0.4264(5) 0.060(3) Uani 0.522(14) 1 d D . P A 1
H63A H 0.556870 -0.114043 0.398640 0.091 Uiso 0.522(14) 1 calc R . P A 1
H63B H 0.587973 -0.005322 0.418003 0.091 Uiso 0.522(14) 1 calc R . P A 1
H63C H 0.616210 -0.121117 0.411264 0.091 Uiso 0.522(14) 1 calc R . P A 1
C63B C 0.5863(5) -0.1997(10) 0.4738(12) 0.093(7) Uani 0.478(14) 1 d D . P A 2
H63D H 0.558746 -0.220653 0.441688 0.139 Uiso 0.478(14) 1 calc R . P A 2
H63E H 0.617619 -0.195350 0.446214 0.139 Uiso 0.478(14) 1 calc R . P A 2
H63F H 0.589840 -0.254961 0.511864 0.139 Uiso 0.478(14) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.435(5) . ?
C1 C6 1.424(5) . ?
C1 O1 1.291(4) . ?
C2 C3 1.377(6) . ?
C2 O3 1.379(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(5) . ?
C6 C7 1.448(5) . ?
C7 H7 0.9500 . ?
C7 N1 1.283(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.540(6) . ?
C8 N1 1.464(5) . ?
C9 C10 1.534(5) . ?
C9 C19 1.529(6) . ?
C9 C20 1.531(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N2 1.459(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.459(5) . ?
C11 N2 1.276(5) . ?
C12 C13 1.409(5) . ?
C12 C17 1.426(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(6) . ?
C16 C17 1.411(5) . ?
C16 O4 1.378(5) . ?
C17 O2 1.318(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 O3 1.417(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 O4 1.369(6) . ?
C22 C23 1.410(5) . ?
C22 C27 1.415(5) . ?
C22 O5 1.313(4) . ?
C23 C24 1.375(5) . ?
C23 O7 1.376(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.414(5) . ?
C27 C28 1.452(5) . ?
C28 H28 0.9500 . ?
C28 N4 1.283(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.554(5) . ?
C29 N4 1.458(5) . ?
C30 C31 1.549(5) . ?
C30 C40 1.528(6) . ?
C30 C41 1.528(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 N3 1.461(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.460(5) . ?
C32 N3 1.271(5) . ?
C33 C34 1.396(5) . ?
C33 C38 1.413(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.402(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(5) . ?
C37 C38 1.411(5) . ?
C37 O8 1.372(4) . ?
C38 O6 1.320(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 O7 1.416(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 O8 1.427(5) . ?
C43 C44 1.424(5) . ?
C43 C48 1.419(5) . ?
C43 O9 1.326(4) . ?
C44 C45 1.391(6) . ?
C44 O11 1.369(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.403(5) . ?
C48 C49 1.461(5) . ?
C49 H49 0.9500 . ?
C49 N5 1.280(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.545(5) . ?
C50 N5 1.462(5) . ?
C51 C52 1.541(6) . ?
C51 C61 1.537(6) . ?
C51 C62 1.526(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 N6 1.458(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.456(6) . ?
C53 N6 1.287(5) . ?
C54 C55 1.417(6) . ?
C54 C59 1.416(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.369(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.391(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.387(6) . ?
C58 C59 1.445(6) . ?
C58 O12 1.354(7) . ?
C59 O10 1.280(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 O11 1.398(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N1 Mg1 2.212(3) . ?
N2 Mg1 2.187(3) . ?
N3 Mg2 2.249(3) . ?
N4 Mg2 2.246(3) . ?
N5 Mg3 2.212(3) . ?
N6 Mg3 2.219(3) . ?
O1 Mg1 1.981(3) . ?
O2 Mg1 2.081(3) . ?
O2 Mg2 2.102(2) . ?
O5 Mg1 2.037(3) . ?
O5 Mg2 2.056(3) . ?
O6 Mg2 2.073(3) . ?
O6 Mg3 2.038(2) . ?
O7 Mg1 2.264(3) . ?
O8 Mg3 2.320(3) . ?
O9 Mg2 2.081(2) . ?
O9 Mg3 2.072(3) . ?
O10 Mg3 1.979(3) . ?
O12 C63A 1.449(11) . ?
O12 C63B 1.294(10) . ?
Mg1 Mg2 3.2368(15) . ?
Mg2 Mg3 3.2254(15) . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?

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
C6 C1 C2 116.1(3) . . ?
O1 C1 C2 120.0(3) . . ?
O1 C1 C6 123.9(3) . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 O3 118.5(4) . . ?
O3 C2 C1 119.6(3) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C7 122.8(3) . . ?
C5 C6 C1 120.5(4) . . ?
C5 C6 C7 116.7(4) . . ?
C6 C7 H7 116.4 . . ?
N1 C7 C6 127.1(3) . . ?
N1 C7 H7 116.4 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
N1 C8 C9 112.4(3) . . ?
C10 C9 C8 110.9(3) . . ?
C19 C9 C8 111.3(3) . . ?
C19 C9 C10 110.6(4) . . ?
C19 C9 C20 109.9(3) . . ?
C20 C9 C8 106.7(4) . . ?
C20 C9 C10 107.3(3) . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N2 C10 C9 114.6(3) . . ?
N2 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
C12 C11 H11 117.5 . . ?
N2 C11 H11 117.5 . . ?
N2 C11 C12 124.9(3) . . ?
C13 C12 C11 117.7(3) . . ?
C13 C12 C17 120.3(4) . . ?
C17 C12 C11 121.9(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(4) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 121.6(4) . . ?
O4 C16 C15 118.3(4) . . ?
O4 C16 C17 120.0(4) . . ?
C16 C17 C12 116.3(3) . . ?
O2 C17 C12 121.7(3) . . ?
O2 C17 C16 122.0(3) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C20 H20A 109.5 . . ?
C9 C20 H20B 109.5 . . ?
C9 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
C23 C22 C27 118.2(3) . . ?
O5 C22 C23 117.6(3) . . ?
O5 C22 C27 124.2(3) . . ?
C24 C23 C22 122.2(4) . . ?
O7 C23 C22 111.3(3) . . ?
O7 C23 C24 126.4(3) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.3(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C22 C27 C28 120.8(3) . . ?
C26 C27 C22 119.0(3) . . ?
C26 C27 C28 120.2(3) . . ?
C27 C28 H28 118.1 . . ?
N4 C28 C27 123.8(3) . . ?
N4 C28 H28 118.1 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
N4 C29 H29A 109.4 . . ?
N4 C29 H29B 109.4 . . ?
N4 C29 C30 111.3(3) . . ?
C31 C30 C29 110.4(3) . . ?
C40 C30 C29 110.5(3) . . ?
C40 C30 C31 107.3(3) . . ?
C40 C30 C41 110.1(3) . . ?
C41 C30 C29 108.4(3) . . ?
C41 C30 C31 110.2(3) . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
N3 C31 C30 111.4(3) . . ?
N3 C31 H31A 109.3 . . ?
N3 C31 H31B 109.3 . . ?
C33 C32 H32 117.9 . . ?
N3 C32 H32 117.9 . . ?
N3 C32 C33 124.2(3) . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 C38 119.5(4) . . ?
C38 C33 C32 120.5(3) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.8(4) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.4(4) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C38 122.2(3) . . ?
O8 C37 C36 126.0(3) . . ?
O8 C37 C38 111.8(3) . . ?
C37 C38 C33 117.6(3) . . ?
O6 C38 C33 124.8(3) . . ?
O6 C38 C37 117.6(3) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
C30 C40 H40A 109.5 . . ?
C30 C40 H40B 109.5 . . ?
C30 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C30 C41 H41A 109.5 . . ?
C30 C41 H41B 109.5 . . ?
C30 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C42 H42A 109.5 . . ?
O8 C42 H42B 109.5 . . ?
O8 C42 H42C 109.5 . . ?
C48 C43 C44 117.0(3) . . ?
O9 C43 C44 121.8(3) . . ?
O9 C43 C48 121.2(3) . . ?
C45 C44 C43 120.6(4) . . ?
O11 C44 C43 123.2(3) . . ?
O11 C44 C45 116.1(3) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(4) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.6(4) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.7(4) . . ?
C48 C47 H47 119.6 . . ?
C43 C48 C49 122.5(3) . . ?
C47 C48 C43 120.7(4) . . ?
C47 C48 C49 116.8(3) . . ?
C48 C49 H49 117.2 . . ?
N5 C49 C48 125.7(3) . . ?
N5 C49 H49 117.2 . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
N5 C50 H50A 108.7 . . ?
N5 C50 H50B 108.7 . . ?
N5 C50 C51 114.2(3) . . ?
C52 C51 C50 110.7(3) . . ?
C61 C51 C50 108.0(3) . . ?
C61 C51 C52 107.2(4) . . ?
C62 C51 C50 110.1(4) . . ?
C62 C51 C52 111.1(3) . . ?
C62 C51 C61 109.6(3) . . ?
C51 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
N6 C52 C51 112.6(3) . . ?
N6 C52 H52A 109.1 . . ?
N6 C52 H52B 109.1 . . ?
C54 C53 H53 116.6 . . ?
N6 C53 H53 116.6 . . ?
N6 C53 C54 126.8(4) . . ?
C55 C54 C53 117.4(4) . . ?
C55 C54 C59 120.0(4) . . ?
C59 C54 C53 122.5(3) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.6(5) . . ?
C56 C55 H55 119.2 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.8(4) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.7(5) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 C59 121.1(5) . . ?
O12 C58 C57 121.6(4) . . ?
O12 C58 C59 117.3(4) . . ?
C54 C59 C58 116.8(4) . . ?
O10 C59 C54 123.9(4) . . ?
O10 C59 C58 119.3(4) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O11 C60 H60A 109.5 . . ?
O11 C60 H60B 109.5 . . ?
O11 C60 H60C 109.5 . . ?
C51 C61 H61A 109.5 . . ?
C51 C61 H61B 109.5 . . ?
C51 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C51 C62 H62A 109.5 . . ?
C51 C62 H62B 109.5 . . ?
C51 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C7 N1 C8 116.6(3) . . ?
C7 N1 Mg1 125.1(3) . . ?
C8 N1 Mg1 118.4(2) . . ?
C10 N2 Mg1 122.1(3) . . ?
C11 N2 C10 118.1(3) . . ?
C11 N2 Mg1 119.5(2) . . ?
C31 N3 Mg2 116.0(2) . . ?
C32 N3 C31 118.3(3) . . ?
C32 N3 Mg2 125.7(2) . . ?
C28 N4 C29 118.5(3) . . ?
C28 N4 Mg2 126.0(2) . . ?
C29 N4 Mg2 115.5(2) . . ?
C49 N5 C50 117.7(3) . . ?
C49 N5 Mg3 120.7(2) . . ?
C50 N5 Mg3 121.5(2) . . ?
C52 N6 Mg3 117.6(2) . . ?
C53 N6 C52 116.6(3) . . ?
C53 N6 Mg3 125.8(3) . . ?
C1 O1 Mg1 134.9(2) . . ?
C17 O2 Mg1 114.0(2) . . ?
C17 O2 Mg2 134.1(2) . . ?
Mg1 O2 Mg2 101.39(11) . . ?
C2 O3 C18 112.1(3) . . ?
C21 O4 C16 118.5(4) . . ?
C22 O5 Mg1 122.6(2) . . ?
C22 O5 Mg2 123.3(2) . . ?
Mg1 O5 Mg2 104.54(12) . . ?
C38 O6 Mg2 122.4(2) . . ?
C38 O6 Mg3 124.3(2) . . ?
Mg3 O6 Mg2 103.36(11) . . ?
C23 O7 C39 117.6(3) . . ?
C23 O7 Mg1 115.0(2) . . ?
C39 O7 Mg1 127.1(3) . . ?
C37 O8 C42 117.2(3) . . ?
C37 O8 Mg3 115.0(2) . . ?
C42 O8 Mg3 127.4(2) . . ?
C43 O9 Mg2 131.6(2) . . ?
C43 O9 Mg3 116.8(2) . . ?
Mg3 O9 Mg2 101.92(11) . . ?
C59 O10 Mg3 136.7(3) . . ?
C44 O11 C60 122.0(3) . . ?
C58 O12 C63A 116.3(6) . . ?
C63B O12 C58 113.9(8) . . ?
N1 Mg1 O7 78.46(11) . . ?
N1 Mg1 Mg2 148.63(10) . . ?
N2 Mg1 N1 79.56(12) . . ?
N2 Mg1 O7 141.07(12) . . ?
N2 Mg1 Mg2 83.23(8) . . ?
O1 Mg1 N1 84.80(12) . . ?
O1 Mg1 N2 116.30(12) . . ?
O1 Mg1 O2 91.49(11) . . ?
O1 Mg1 O5 150.08(11) . . ?
O1 Mg1 O7 93.21(11) . . ?
O1 Mg1 Mg2 126.48(9) . . ?
O2 Mg1 N1 157.12(12) . . ?
O2 Mg1 N2 81.92(11) . . ?
O2 Mg1 O7 124.35(11) . . ?
O2 Mg1 Mg2 39.54(7) . . ?
O5 Mg1 N1 115.72(12) . . ?
O5 Mg1 N2 89.89(11) . . ?
O5 Mg1 O2 77.42(10) . . ?
O5 Mg1 O7 71.60(10) . . ?
O5 Mg1 Mg2 37.94(7) . . ?
O7 Mg1 Mg2 99.74(7) . . ?
N3 Mg2 Mg1 102.45(8) . . ?
N3 Mg2 Mg3 115.22(9) . . ?
N4 Mg2 N3 78.36(11) . . ?
N4 Mg2 Mg1 114.69(9) . . ?
N4 Mg2 Mg3 105.26(9) . . ?
O2 Mg2 N3 95.02(10) . . ?
O2 Mg2 N4 151.43(11) . . ?
O2 Mg2 Mg1 39.07(7) . . ?
O2 Mg2 Mg3 102.70(8) . . ?
O5 Mg2 N3 106.85(11) . . ?
O5 Mg2 N4 78.89(11) . . ?
O5 Mg2 O2 76.53(10) . . ?
O5 Mg2 O6 170.64(11) . . ?
O5 Mg2 O9 99.68(10) . . ?
O5 Mg2 Mg1 37.52(7) . . ?
O5 Mg2 Mg3 137.74(8) . . ?
O6 Mg2 N3 79.00(11) . . ?
O6 Mg2 N4 109.78(11) . . ?
O6 Mg2 O2 95.88(10) . . ?
O6 Mg2 O9 76.85(10) . . ?
O6 Mg2 Mg1 134.88(8) . . ?
O6 Mg2 Mg3 37.94(7) . . ?
O9 Mg2 N3 149.56(11) . . ?
O9 Mg2 N4 92.66(10) . . ?
O9 Mg2 O2 105.60(10) . . ?
O9 Mg2 Mg1 107.69(8) . . ?
O9 Mg2 Mg3 38.94(7) . . ?
Mg3 Mg2 Mg1 129.46(4) . . ?
N5 Mg3 N6 79.76(12) . . ?
N5 Mg3 O8 133.80(12) . . ?
N5 Mg3 Mg2 85.72(8) . . ?
N6 Mg3 O8 75.51(11) . . ?
N6 Mg3 Mg2 154.66(10) . . ?
O6 Mg3 N5 89.55(11) . . ?
O6 Mg3 N6 119.95(12) . . ?
O6 Mg3 O8 70.73(10) . . ?
O6 Mg3 O9 77.82(10) . . ?
O6 Mg3 Mg2 38.70(7) . . ?
O8 Mg3 Mg2 100.78(8) . . ?
O9 Mg3 N5 82.26(11) . . ?
O9 Mg3 N6 154.36(12) . . ?
O9 Mg3 O8 129.91(11) . . ?
O9 Mg3 Mg2 39.14(7) . . ?
O10 Mg3 N5 122.49(13) . . ?
O10 Mg3 N6 84.10(13) . . ?
O10 Mg3 O6 144.27(12) . . ?
O10 Mg3 O8 93.13(12) . . ?
O10 Mg3 O9 90.36(12) . . ?
O10 Mg3 Mg2 121.24(10) . . ?
O12 C63A H63A 109.5 . . ?
O12 C63A H63B 109.5 . . ?
O12 C63A H63C 109.5 . . ?
H63A C63A H63B 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
O12 C63B H63D 109.5 . . ?
O12 C63B H63E 109.5 . . ?
O12 C63B H63F 109.5 . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_051ckw17
_database_code_depnum_ccdc_archive 'CCDC 2057262'
loop_
_audit_author_name
_audit_author_address
'Ryan Kerr'
;The University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 Li4 N4 O8'
_chemical_formula_sum            'C42 H48 Li4 N4 O8'
_chemical_formula_weight         764.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Li Li 0.0008 0.0003 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   11.2287(4)
_cell_length_b                   11.2287(4)
_cell_length_c                   32.691(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4121.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3539
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      64.867
_cell_measurement_theta_min      3.901
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            18274
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.286
_diffrn_reflns_theta_min         4.163
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.670
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                3536
_reflns_number_total             4279
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1171 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.063
_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)+(0.0439P)²+1.5085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1255
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C13(H13), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.5855(3) 0.8783(3) 0.46894(9) 0.0443(7) Uani 1 1 d . . . . .
C2 C 0.4664(3) 0.9200(3) 0.47327(10) 0.0504(8) Uani 1 1 d . . . . .
C3 C 0.4356(4) 1.0349(4) 0.46401(12) 0.0635(11) Uani 1 1 d . . . . .
H3 H 0.355948 1.061320 0.467623 0.076 Uiso 1 1 calc R . . . .
C4 C 0.5224(5) 1.1128(4) 0.44920(13) 0.0704(12) Uani 1 1 d . . . . .
H4 H 0.501647 1.192713 0.442859 0.085 Uiso 1 1 calc R . . . .
C5 C 0.6365(4) 1.0750(3) 0.44378(11) 0.0603(10) Uani 1 1 d . . . . .
H5 H 0.694140 1.129138 0.433455 0.072 Uiso 1 1 calc R . . . .
C6 C 0.6714(3) 0.9575(3) 0.45310(10) 0.0468(8) Uani 1 1 d . . . . .
C7 C 0.7936(3) 0.9213(3) 0.44606(10) 0.0500(8) Uani 1 1 d . . . . .
H7 H 0.848321 0.982169 0.438713 0.060 Uiso 1 1 calc R . . . .
C8 C 0.9620(3) 0.8017(4) 0.44125(11) 0.0521(9) Uani 1 1 d . . . . .
H8A H 1.000598 0.774640 0.466839 0.063 Uiso 1 1 calc R . . . .
H8B H 0.996218 0.880189 0.434074 0.063 Uiso 1 1 calc R . . . .
C9 C 0.9916(3) 0.7130(4) 0.40708(11) 0.0522(9) Uani 1 1 d . . . . .
C10 C 0.9616(3) 0.5842(4) 0.41868(12) 0.0546(9) Uani 1 1 d . . . . .
H10A H 0.995796 0.530419 0.397762 0.065 Uiso 1 1 calc R . . . .
H10B H 1.000435 0.565485 0.445098 0.065 Uiso 1 1 calc R . . . .
C11 C 0.7909(3) 0.4769(3) 0.39965(11) 0.0519(8) Uani 1 1 d . . . . .
H11 H 0.845415 0.436497 0.382277 0.062 Uiso 1 1 calc R . . . .
C12 C 0.6672(3) 0.4390(3) 0.39781(10) 0.0464(8) Uani 1 1 d . . . . .
C13 C 0.6322(4) 0.3667(3) 0.36483(11) 0.0569(9) Uani 1 1 d . . . . .
H13 H 0.690392 0.341522 0.345600 0.068 Uiso 1 1 calc R . . . .
C14 C 0.5166(4) 0.3318(4) 0.35972(12) 0.0629(11) Uani 1 1 d . . . . .
H14 H 0.495615 0.282013 0.337362 0.076 Uiso 1 1 calc R . . . .
C15 C 0.4292(4) 0.3691(3) 0.38727(11) 0.0559(9) Uani 1 1 d . . . . .
H15 H 0.348530 0.346053 0.383557 0.067 Uiso 1 1 calc R . . . .
C16 C 0.4616(3) 0.4400(3) 0.42002(10) 0.0452(7) Uani 1 1 d . . . . .
C17 C 0.5813(3) 0.4737(3) 0.42703(10) 0.0437(7) Uani 1 1 d . . . . .
C20 C 1.1260(3) 0.7191(4) 0.40041(14) 0.0659(11) Uani 1 1 d . . . . .
H20A H 1.148977 0.662791 0.378909 0.099 Uiso 1 1 calc GR . . . .
H20B H 1.167107 0.698439 0.425895 0.099 Uiso 1 1 calc GR . . . .
H20C H 1.148320 0.799991 0.392160 0.099 Uiso 1 1 calc GR . . . .
C21 C 0.2654(4) 0.4421(5) 0.44763(17) 0.0837(14) Uani 1 1 d . . . . .
H21A H 0.229776 0.461344 0.421080 0.126 Uiso 1 1 calc GR . . . .
H21B H 0.219166 0.479924 0.469478 0.126 Uiso 1 1 calc GR . . . .
H21C H 0.265098 0.355521 0.451543 0.126 Uiso 1 1 calc GR . . . .
C18 C 0.2696(4) 0.8655(5) 0.49391(16) 0.0864(16) Uani 1 1 d . . . . .
H18A H 0.267496 0.931949 0.513350 0.130 Uiso 1 1 calc GR . . . .
H18B H 0.225406 0.797852 0.505231 0.130 Uiso 1 1 calc GR . . . .
H18C H 0.232964 0.890293 0.468062 0.130 Uiso 1 1 calc GR . . . .
C19 C 0.9281(4) 0.7489(4) 0.36799(11) 0.0593(10) Uani 1 1 d . . . . .
H19A H 0.841792 0.746911 0.372434 0.089 Uiso 1 1 calc GR . . . .
H19B H 0.949200 0.693305 0.346046 0.089 Uiso 1 1 calc GR . . . .
H19C H 0.952253 0.829674 0.360236 0.089 Uiso 1 1 calc GR . . . .
Li1 Li 0.7357(5) 0.6618(6) 0.46270(17) 0.0477(13) Uani 1 1 d . . . . .
Li2 Li 0.4922(6) 0.6457(6) 0.48552(19) 0.0550(16) Uani 1 1 d . . . . .
N1 N 0.8346(3) 0.8161(3) 0.44875(8) 0.0470(7) Uani 1 1 d . . . . .
N2 N 0.8337(3) 0.5593(3) 0.42234(9) 0.0484(7) Uani 1 1 d . . . . .
O1 O 0.6083(2) 0.7680(2) 0.47901(7) 0.0449(5) Uani 1 1 d . . . . .
O2 O 0.6057(2) 0.5368(2) 0.45942(7) 0.0484(6) Uani 1 1 d . . . . .
O3 O 0.3893(2) 0.8316(3) 0.48683(8) 0.0575(7) Uani 1 1 d . . . . .
O4 O 0.3839(2) 0.4844(2) 0.44878(8) 0.0554(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.424(5) . ?
C1 C6 1.410(5) . ?
C1 O1 1.307(4) . ?
C2 C3 1.370(5) . ?
C2 O3 1.389(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.362(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(5) . ?
C6 C7 1.449(5) . ?
C7 H7 0.9500 . ?
C7 N1 1.271(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.533(5) . ?
C8 N1 1.460(4) . ?
C9 C10 1.532(6) . ?
C9 C20 1.527(5) . ?
C9 C19 1.518(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N2 1.468(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.455(5) . ?
C11 N2 1.279(5) . ?
C12 C13 1.405(5) . ?
C12 C17 1.413(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(5) . ?
C16 C17 1.415(5) . ?
C16 O4 1.376(4) . ?
C17 O2 1.303(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 O4 1.414(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 O3 1.417(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Li1 Li1 2.707(11) 7_556 ?
Li1 Li2 2.840(9) . ?
Li1 Li2 2.740(9) 7_556 ?
Li1 N1 2.109(7) . ?
Li1 N2 2.068(7) . ?
Li1 O1 2.030(6) 7_556 ?
Li1 O1 1.937(7) . ?
Li1 O2 2.028(7) . ?
Li2 Li2 2.615(14) 7_556 ?
Li2 O1 1.905(7) . ?
Li2 O2 1.962(7) . ?
Li2 O2 1.921(7) 7_556 ?
Li2 O3 2.386(8) . ?
Li2 O4 2.491(7) . ?

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
C6 C1 C2 118.2(3) . . ?
O1 C1 C2 118.0(3) . . ?
O1 C1 C6 123.8(3) . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 O3 125.9(4) . . ?
O3 C2 C1 112.5(3) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.7(4) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C7 122.0(3) . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 C7 119.4(3) . . ?
C6 C7 H7 116.8 . . ?
N1 C7 C6 126.4(3) . . ?
N1 C7 H7 116.8 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
N1 C8 C9 114.0(3) . . ?
C10 C9 C8 112.6(3) . . ?
C20 C9 C8 106.8(3) . . ?
C20 C9 C10 107.1(3) . . ?
C19 C9 C8 109.8(3) . . ?
C19 C9 C10 110.8(3) . . ?
C19 C9 C20 109.4(3) . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N2 C10 C9 114.5(3) . . ?
N2 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
C12 C11 H11 116.8 . . ?
N2 C11 H11 116.8 . . ?
N2 C11 C12 126.5(3) . . ?
C13 C12 C11 117.9(3) . . ?
C13 C12 C17 119.2(3) . . ?
C17 C12 C11 122.9(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.7(4) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 121.9(3) . . ?
O4 C16 C15 124.9(3) . . ?
O4 C16 C17 113.2(3) . . ?
C12 C17 C16 117.7(3) . . ?
O2 C17 C12 123.8(3) . . ?
O2 C17 C16 118.5(3) . . ?
C9 C20 H20A 109.5 . . ?
C9 C20 H20B 109.5 . . ?
C9 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Li1 Li1 Li2 59.2(2) 7_556 . ?
Li1 Li1 Li2 62.8(2) 7_556 7_556 ?
Li2 Li1 Li2 55.9(3) 7_556 . ?
N1 Li1 Li1 96.0(2) . 7_556 ?
N1 Li1 Li2 128.0(3) . . ?
N1 Li1 Li2 154.0(3) . 7_556 ?
N2 Li1 Li1 155.4(4) . 7_556 ?
N2 Li1 Li2 130.2(3) . . ?
N2 Li1 Li2 101.8(3) . 7_556 ?
N2 Li1 N1 92.2(3) . . ?
O1 Li1 Li1 48.4(2) . 7_556 ?
O1 Li1 Li1 45.56(19) 7_556 7_556 ?
O1 Li1 Li2 84.6(2) 7_556 . ?
O1 Li1 Li2 41.9(2) . . ?
O1 Li1 Li2 44.0(2) 7_556 7_556 ?
O1 Li1 Li2 89.2(3) . 7_556 ?
O1 Li1 N1 86.7(3) . . ?
O1 Li1 N1 110.6(3) 7_556 . ?
O1 Li1 N2 109.9(3) 7_556 . ?
O1 Li1 N2 155.7(3) . . ?
O1 Li1 O1 93.2(3) . 7_556 ?
O1 Li1 O2 84.8(3) . . ?
O2 Li1 Li1 92.24(18) . 7_556 ?
O2 Li1 Li2 44.48(19) . 7_556 ?
O2 Li1 Li2 43.7(2) . . ?
O2 Li1 N1 159.5(3) . . ?
O2 Li1 N2 88.0(3) . . ?
O2 Li1 O1 88.5(3) . 7_556 ?
Li1 Li2 Li1 58.0(3) 7_556 . ?
Li2 Li2 Li1 60.1(2) 7_556 . ?
Li2 Li2 Li1 64.0(2) 7_556 7_556 ?
O1 Li2 Li1 47.8(2) . 7_556 ?
O1 Li2 Li1 42.8(2) . . ?
O1 Li2 Li2 93.7(2) . 7_556 ?
O1 Li2 O2 95.5(3) . 7_556 ?
O1 Li2 O2 87.5(3) . . ?
O1 Li2 O3 72.7(3) . . ?
O1 Li2 O4 143.5(3) . . ?
O2 Li2 Li1 47.7(2) 7_556 7_556 ?
O2 Li2 Li1 45.58(19) . . ?
O2 Li2 Li1 90.6(3) 7_556 . ?
O2 Li2 Li1 92.7(3) . 7_556 ?
O2 Li2 Li2 48.3(2) 7_556 7_556 ?
O2 Li2 Li2 47.0(2) . 7_556 ?
O2 Li2 O2 95.3(3) 7_556 . ?
O2 Li2 O3 108.3(3) 7_556 . ?
O2 Li2 O3 150.2(3) . . ?
O2 Li2 O4 114.1(3) 7_556 . ?
O2 Li2 O4 69.7(2) . . ?
O3 Li2 Li1 90.2(3) . 7_556 ?
O3 Li2 Li1 114.6(3) . . ?
O3 Li2 Li2 152.8(3) . 7_556 ?
O3 Li2 O4 114.1(3) . . ?
O4 Li2 Li1 154.9(3) . 7_556 ?
O4 Li2 Li1 112.9(3) . . ?
O4 Li2 Li2 91.0(2) . 7_556 ?
C7 N1 C8 116.6(3) . . ?
C7 N1 Li1 126.0(3) . . ?
C8 N1 Li1 117.5(3) . . ?
C10 N2 Li1 117.8(3) . . ?
C11 N2 C10 117.2(3) . . ?
C11 N2 Li1 124.9(3) . . ?
C1 O1 Li1 117.6(3) . 7_556 ?
C1 O1 Li1 131.2(3) . . ?
C1 O1 Li2 125.3(3) . . ?
Li1 O1 Li1 86.0(3) . 7_556 ?
Li2 O1 Li1 95.3(3) . . ?
Li2 O1 Li1 88.2(3) . 7_556 ?
C17 O2 Li1 124.8(3) . . ?
C17 O2 Li2 123.8(3) . . ?
C17 O2 Li2 132.0(3) . 7_556 ?
Li2 O2 Li1 87.8(3) 7_556 . ?
Li2 O2 Li1 90.7(3) . . ?
Li2 O2 Li2 84.7(3) 7_556 . ?
C2 O3 C18 116.8(4) . . ?
C2 O3 Li2 108.5(3) . . ?
C18 O3 Li2 134.3(3) . . ?
C16 O4 C21 117.2(3) . . ?
C16 O4 Li2 106.5(2) . . ?
C21 O4 Li2 135.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_033ckw17
_database_code_depnum_ccdc_archive 'CCDC 2057258'
loop_
_audit_author_name
_audit_author_address
'Ryan Kerr'
;The University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H32 I Li N2 O5 Zn'
_chemical_formula_sum            'C25 H32 I Li N2 O5 Zn'
_chemical_formula_weight         639.73
_chemical_melting_point          ?
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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2484(3)
_cell_length_b                   11.1331(3)
_cell_length_c                   19.8508(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.174(2)
_cell_angle_gamma                90
_cell_volume                     2706.34(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7655
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.258
_cell_measurement_theta_min      4.417
_shelx_estimated_absorpt_T_max   0.571
_shelx_estimated_absorpt_T_min   0.179
_exptl_absorpt_coefficient_mu    10.513
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.29396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15838
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.212
_diffrn_reflns_theta_min         3.609
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5160
_reflns_number_total             5603
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0224
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+1.0120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0552
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C13(H13A,H13B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C14(H14), C16(H16), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.3813(2) 0.1500(2) 0.38791(18) 0.0473(7) Uani 1 1 d . . . . .
H1A H 0.390762 0.118135 0.433667 0.071 Uiso 1 1 calc GR . . . .
H1B H 0.452791 0.158500 0.367201 0.071 Uiso 1 1 calc GR . . . .
H1C H 0.335901 0.094779 0.360985 0.071 Uiso 1 1 calc GR . . . .
C2 C 0.22338(17) 0.2674(2) 0.41319(10) 0.0215(4) Uani 1 1 d . . . . .
C3 C 0.1655(2) 0.1713(2) 0.43747(12) 0.0285(5) Uani 1 1 d . . . . .
H3 H 0.198723 0.094455 0.441343 0.034 Uiso 1 1 calc R . . . .
C4 C 0.0565(2) 0.1883(2) 0.45652(12) 0.0322(5) Uani 1 1 d . . . . .
H4 H 0.016409 0.122907 0.474338 0.039 Uiso 1 1 calc R . . . .
C5 C 0.00804(19) 0.2981(2) 0.44950(11) 0.0263(5) Uani 1 1 d . . . . .
H5 H -0.065764 0.307999 0.462233 0.032 Uiso 1 1 calc R . . . .
C6 C 0.06590(16) 0.39808(19) 0.42350(10) 0.0205(4) Uani 1 1 d . . . . .
C7 C 0.17711(16) 0.38424(19) 0.40822(10) 0.0199(4) Uani 1 1 d . . . . .
C8 C 0.00696(16) 0.5083(2) 0.41038(10) 0.0225(4) Uani 1 1 d . . . . .
H8 H -0.065486 0.512460 0.426423 0.027 Uiso 1 1 calc R . . . .
C9 C -0.03416(18) 0.7012(2) 0.36857(12) 0.0270(5) Uani 1 1 d . . . . .
H9A H -0.005264 0.773053 0.392248 0.032 Uiso 1 1 calc R . . . .
H9B H -0.104899 0.680311 0.388800 0.032 Uiso 1 1 calc R . . . .
C10 C -0.05378(18) 0.7322(2) 0.29385(12) 0.0287(5) Uani 1 1 d . . . . .
C11 C -0.0905(2) 0.6221(3) 0.25391(14) 0.0386(6) Uani 1 1 d . . . . .
H11A H -0.032815 0.561182 0.255671 0.058 Uiso 1 1 calc GR . . . .
H11B H -0.105372 0.644989 0.206936 0.058 Uiso 1 1 calc GR . . . .
H11C H -0.157079 0.589346 0.273423 0.058 Uiso 1 1 calc GR . . . .
C12 C -0.1430(2) 0.8291(3) 0.29088(15) 0.0464(7) Uani 1 1 d . . . . .
H12A H -0.155267 0.854326 0.244040 0.070 Uiso 1 1 calc GR . . . .
H12B H -0.119781 0.898352 0.318044 0.070 Uiso 1 1 calc GR . . . .
H12C H -0.210859 0.796322 0.308643 0.070 Uiso 1 1 calc GR . . . .
C13 C 0.04811(19) 0.7883(2) 0.26244(12) 0.0291(5) Uani 1 1 d . . . . .
H13A H 0.028106 0.818506 0.216928 0.035 Uiso 1 1 calc R . . . .
H13B H 0.071291 0.858181 0.290092 0.035 Uiso 1 1 calc R . . . .
C14 C 0.17674(18) 0.68610(19) 0.19735(11) 0.0232(4) Uani 1 1 d . . . . .
H14 H 0.141181 0.727248 0.161169 0.028 Uiso 1 1 calc R . . . .
C15 C 0.26580(17) 0.60746(19) 0.17987(10) 0.0201(4) Uani 1 1 d . . . . .
C16 C 0.28017(18) 0.5811(2) 0.11101(10) 0.0265(5) Uani 1 1 d . . . . .
H16 H 0.235536 0.620312 0.078052 0.032 Uiso 1 1 calc R . . . .
C17 C 0.35690(19) 0.5006(2) 0.09087(11) 0.0306(5) Uani 1 1 d . . . . .
H17 H 0.366133 0.485373 0.044241 0.037 Uiso 1 1 calc R . . . .
C18 C 0.42214(18) 0.4401(2) 0.13887(11) 0.0260(5) Uani 1 1 d . . . . .
H18 H 0.474252 0.382423 0.125056 0.031 Uiso 1 1 calc R . . . .
C19 C 0.40991(16) 0.46527(19) 0.20607(10) 0.0208(4) Uani 1 1 d . . . . .
C20 C 0.33428(16) 0.55289(18) 0.22880(10) 0.0178(4) Uani 1 1 d . . . . .
C21 C 0.5515(2) 0.3304(3) 0.24276(14) 0.0466(7) Uani 1 1 d . . . . .
H21A H 0.521169 0.259603 0.219806 0.070 Uiso 1 1 calc GR . . . .
H21B H 0.589750 0.305518 0.284283 0.070 Uiso 1 1 calc GR . . . .
H21C H 0.602827 0.370987 0.213132 0.070 Uiso 1 1 calc GR . . . .
C22 C 0.5599(2) 0.5891(2) 0.39082(13) 0.0351(5) Uani 1 1 d . . . . .
H22A H 0.507162 0.654082 0.400188 0.042 Uiso 1 1 calc R . . . .
H22B H 0.582271 0.595259 0.343314 0.042 Uiso 1 1 calc R . . . .
C23 C 0.6582(2) 0.5971(3) 0.43811(15) 0.0428(7) Uani 1 1 d . . . . .
H23A H 0.637295 0.623985 0.483594 0.051 Uiso 1 1 calc R . . . .
H23B H 0.714341 0.651971 0.420426 0.051 Uiso 1 1 calc R . . . .
C24 C 0.69763(19) 0.4675(3) 0.43885(14) 0.0409(6) Uani 1 1 d . . . . .
H24A H 0.740028 0.448581 0.398267 0.049 Uiso 1 1 calc R . . . .
H24B H 0.742819 0.450105 0.479618 0.049 Uiso 1 1 calc R . . . .
C25 C 0.59084(19) 0.3988(2) 0.43930(13) 0.0343(5) Uani 1 1 d . . . . .
H25A H 0.598559 0.320426 0.416343 0.041 Uiso 1 1 calc R . . . .
H25B H 0.567681 0.384397 0.486102 0.041 Uiso 1 1 calc R . . . .
N1 N 0.04215(14) 0.60122(16) 0.37936(9) 0.0212(4) Uani 1 1 d . . . . .
N2 N 0.14051(15) 0.70628(16) 0.25680(9) 0.0217(4) Uani 1 1 d . . . . .
O1 O 0.32940(13) 0.26432(14) 0.39063(8) 0.0279(3) Uani 1 1 d . . . . .
O2 O 0.23983(12) 0.47108(13) 0.38841(9) 0.0264(3) Uani 1 1 d . . . . .
O3 O 0.33324(12) 0.57573(14) 0.29299(7) 0.0216(3) Uani 1 1 d . . . . .
O4 O 0.46549(13) 0.41047(15) 0.25878(8) 0.0268(3) Uani 1 1 d . . . . .
O5 O 0.51243(13) 0.47345(15) 0.40377(8) 0.0302(4) Uani 1 1 d . . . . .
Zn2 Zn 0.20149(2) 0.63062(2) 0.34605(2) 0.01704(6) Uani 1 1 d . . . . .
I1 I 0.26502(2) 0.81000(2) 0.42294(2) 0.02548(5) Uani 1 1 d . . . . .
Li1 Li 0.3816(3) 0.4389(4) 0.35112(19) 0.0241(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O1 1.424(3) . ?
C2 C3 1.376(3) . ?
C2 C7 1.421(3) . ?
C2 O1 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.422(3) . ?
C6 C7 1.410(3) . ?
C6 C8 1.445(3) . ?
C7 O2 1.301(3) . ?
C8 H8 0.9500 . ?
C8 N1 1.283(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.537(3) . ?
C9 N1 1.466(3) . ?
C10 C11 1.523(4) . ?
C10 C12 1.535(3) . ?
C10 C13 1.539(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 N2 1.461(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.446(3) . ?
C14 N2 1.289(3) . ?
C15 C16 1.413(3) . ?
C15 C20 1.408(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(3) . ?
C19 C20 1.425(3) . ?
C19 O4 1.379(3) . ?
C20 O3 1.300(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 O4 1.421(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.514(3) . ?
C22 O5 1.437(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.522(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.515(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 O5 1.443(3) . ?
N1 Zn2 2.0990(17) . ?
N2 Zn2 2.0862(17) . ?
O1 Li1 2.196(4) . ?
O2 Zn2 2.0165(15) . ?
O2 Li1 1.935(4) . ?
O3 Zn2 2.0388(14) . ?
O3 Li1 1.994(4) . ?
O4 Li1 2.143(4) . ?
O5 Li1 1.933(4) . ?
Zn2 I1 2.6219(3) . ?
Zn2 Li1 3.070(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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
C3 C2 C7 121.9(2) . . ?
C3 C2 O1 126.0(2) . . ?
O1 C2 C7 112.11(18) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(2) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C8 118.64(19) . . ?
C7 C6 C5 118.9(2) . . ?
C7 C6 C8 122.37(19) . . ?
C6 C7 C2 118.08(19) . . ?
O2 C7 C2 117.64(18) . . ?
O2 C7 C6 124.3(2) . . ?
C6 C8 H8 116.6 . . ?
N1 C8 C6 126.86(18) . . ?
N1 C8 H8 116.6 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
N1 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
N1 C9 C10 113.48(18) . . ?
C9 C10 C13 111.73(19) . . ?
C11 C10 C9 111.1(2) . . ?
C11 C10 C12 110.0(2) . . ?
C11 C10 C13 110.4(2) . . ?
C12 C10 C9 107.00(19) . . ?
C12 C10 C13 106.4(2) . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 108.7 . . ?
C10 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N2 C13 C10 114.42(19) . . ?
N2 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
C15 C14 H14 116.5 . . ?
N2 C14 H14 116.5 . . ?
N2 C14 C15 126.90(19) . . ?
C16 C15 C14 117.85(19) . . ?
C20 C15 C14 122.50(18) . . ?
C20 C15 C16 119.6(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.3(2) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.3(2) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 122.1(2) . . ?
C18 C19 O4 125.8(2) . . ?
O4 C19 C20 112.12(17) . . ?
C15 C20 C19 117.32(18) . . ?
O3 C20 C15 125.04(18) . . ?
O3 C20 C19 117.64(18) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H22A C22 H22B 108.8 . . ?
C23 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
O5 C22 H22A 110.7 . . ?
O5 C22 H22B 110.7 . . ?
O5 C22 C23 105.1(2) . . ?
C22 C23 H23A 111.5 . . ?
C22 C23 H23B 111.5 . . ?
C22 C23 C24 101.5(2) . . ?
H23A C23 H23B 109.3 . . ?
C24 C23 H23A 111.5 . . ?
C24 C23 H23B 111.5 . . ?
C23 C24 H24A 111.4 . . ?
C23 C24 H24B 111.4 . . ?
H24A C24 H24B 109.3 . . ?
C25 C24 C23 101.8(2) . . ?
C25 C24 H24A 111.4 . . ?
C25 C24 H24B 111.4 . . ?
C24 C25 H25A 110.6 . . ?
C24 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
O5 C25 C24 105.8(2) . . ?
O5 C25 H25A 110.6 . . ?
O5 C25 H25B 110.6 . . ?
C8 N1 C9 117.55(18) . . ?
C8 N1 Zn2 126.92(14) . . ?
C9 N1 Zn2 115.45(14) . . ?
C13 N2 Zn2 116.87(14) . . ?
C14 N2 C13 117.46(18) . . ?
C14 N2 Zn2 125.68(15) . . ?
C1 O1 Li1 130.09(18) . . ?
C2 O1 C1 117.22(19) . . ?
C2 O1 Li1 112.08(15) . . ?
C7 O2 Zn2 130.30(13) . . ?
C7 O2 Li1 121.22(18) . . ?
Li1 O2 Zn2 101.93(13) . . ?
C20 O3 Zn2 126.08(13) . . ?
C20 O3 Li1 114.15(17) . . ?
Li1 O3 Zn2 99.16(12) . . ?
C19 O4 C21 117.67(18) . . ?
C19 O4 Li1 110.24(15) . . ?
C21 O4 Li1 130.90(18) . . ?
C22 O5 C25 109.61(18) . . ?
C22 O5 Li1 114.51(18) . . ?
C25 O5 Li1 133.28(19) . . ?
N1 Zn2 I1 101.66(5) . . ?
N1 Zn2 Li1 123.61(9) . . ?
N2 Zn2 N1 90.66(7) . . ?
N2 Zn2 I1 106.48(5) . . ?
N2 Zn2 Li1 123.58(8) . . ?
O2 Zn2 N1 86.64(6) . . ?
O2 Zn2 N2 141.82(7) . . ?
O2 Zn2 O3 76.78(6) . . ?
O2 Zn2 I1 111.37(5) . . ?
O2 Zn2 Li1 38.09(8) . . ?
O3 Zn2 N1 150.10(7) . . ?
O3 Zn2 N2 87.46(6) . . ?
O3 Zn2 I1 107.48(4) . . ?
O3 Zn2 Li1 39.87(8) . . ?
I1 Zn2 Li1 107.81(7) . . ?
O1 Li1 Zn2 114.36(14) . . ?
O2 Li1 O1 75.93(14) . . ?
O2 Li1 O3 79.71(15) . . ?
O2 Li1 O4 143.5(2) . . ?
O2 Li1 Zn2 39.99(8) . . ?
O3 Li1 O1 142.89(19) . . ?
O3 Li1 O4 76.11(14) . . ?
O3 Li1 Zn2 40.97(8) . . ?
O4 Li1 O1 108.84(18) . . ?
O4 Li1 Zn2 115.56(15) . . ?
O5 Li1 O1 103.13(17) . . ?
O5 Li1 O2 119.8(2) . . ?
O5 Li1 O3 113.2(2) . . ?
O5 Li1 O4 94.90(16) . . ?
O5 Li1 Zn2 117.80(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_049ckw17
_database_code_depnum_ccdc_archive 'CCDC 2057261'
loop_
_audit_author_name
_audit_author_address
'Ryan Kerr'
;The University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 N4 O8 Zn2'
_chemical_formula_sum            'C42 H48 N4 O8 Zn2'
_chemical_formula_weight         867.58
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.70860(10)
_cell_length_b                   20.5174(2)
_cell_length_c                   8.98760(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.4620(10)
_cell_angle_gamma                90
_cell_volume                     1953.19(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12563
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.782
_cell_measurement_theta_min      4.279
_shelx_estimated_absorpt_T_max   0.754
_shelx_estimated_absorpt_T_min   0.635
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.65486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21024
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.205
_diffrn_reflns_theta_min         4.174
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3827
_reflns_number_total             4067
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+1.0504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0839
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C13(H13a,H13b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C14(H14), C16(H16), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C21(H21a,H21b,H21c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.28454(18) 0.65168(10) 0.6391(2) 0.0367(4) Uani 1 1 d . . . . .
H1A H 0.370463 0.634378 0.645418 0.055 Uiso 1 1 calc GR . . . .
H1B H 0.256018 0.647900 0.737428 0.055 Uiso 1 1 calc GR . . . .
H1C H 0.283851 0.697613 0.609079 0.055 Uiso 1 1 calc GR . . . .
C2 C 0.23686(15) 0.61891(8) 0.3884(2) 0.0273(3) Uani 1 1 d . . . . .
C3 C 0.16428(16) 0.65645(9) 0.2809(2) 0.0361(4) Uani 1 1 d . . . . .
H3 H 0.092715 0.678856 0.306325 0.043 Uiso 1 1 calc R . . . .
C4 C 0.19445(19) 0.66199(10) 0.1354(2) 0.0415(5) Uani 1 1 d . . . . .
H4 H 0.142243 0.686438 0.060863 0.050 Uiso 1 1 calc R . . . .
C5 C 0.30105(19) 0.63139(9) 0.1021(2) 0.0360(4) Uani 1 1 d . . . . .
H5 H 0.323510 0.635715 0.004181 0.043 Uiso 1 1 calc R . . . .
C6 C 0.37754(16) 0.59379(8) 0.21027(19) 0.0265(3) Uani 1 1 d . . . . .
C7 C 0.34380(14) 0.58442(7) 0.35530(18) 0.0223(3) Uani 1 1 d . . . . .
C8 C 0.49018(16) 0.56577(8) 0.16455(18) 0.0273(3) Uani 1 1 d . . . . .
H8 H 0.494350 0.565279 0.059698 0.033 Uiso 1 1 calc R . . . .
C9 C 0.68567(16) 0.51324(9) 0.1776(2) 0.0295(4) Uani 1 1 d . . . . .
H9A H 0.660419 0.515407 0.067206 0.035 Uiso 1 1 calc R . . . .
H9B H 0.694831 0.466661 0.205821 0.035 Uiso 1 1 calc R . . . .
C10 C 0.81437(17) 0.54676(8) 0.2180(2) 0.0280(4) Uani 1 1 d . . . . .
C11 C 0.80147(19) 0.61938(10) 0.1851(2) 0.0369(4) Uani 1 1 d . . . . .
H11A H 0.745607 0.639018 0.249774 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.765689 0.625902 0.079373 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.884800 0.640010 0.204963 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.9023(2) 0.51592(13) 0.1183(3) 0.0464(5) Uani 1 1 d . . . . .
H12A H 0.867334 0.522433 0.012268 0.070 Uiso 1 1 calc GR . . . .
H12B H 0.910156 0.469139 0.139595 0.070 Uiso 1 1 calc GR . . . .
H12C H 0.985681 0.536421 0.139004 0.070 Uiso 1 1 calc GR . . . .
C13 C 0.87225(15) 0.53336(8) 0.3806(2) 0.0262(3) Uani 1 1 d . . . . .
H13A H 0.874151 0.485679 0.397638 0.031 Uiso 1 1 calc R . . . .
H13B H 0.960579 0.549142 0.396285 0.031 Uiso 1 1 calc R . . . .
C14 C 0.86722(14) 0.60397(8) 0.58509(19) 0.0235(3) Uani 1 1 d . . . . .
H14 H 0.954808 0.607327 0.579045 0.028 Uiso 1 1 calc R . . . .
C15 C 0.82150(15) 0.64400(8) 0.69744(18) 0.0232(3) Uani 1 1 d . . . . .
C16 C 0.91229(16) 0.68373(9) 0.7854(2) 0.0298(4) Uani 1 1 d . . . . .
H16 H 0.998699 0.680073 0.773527 0.036 Uiso 1 1 calc R . . . .
C17 C 0.87767(18) 0.72723(9) 0.8872(2) 0.0330(4) Uani 1 1 d . . . . .
H17 H 0.939737 0.753044 0.946547 0.040 Uiso 1 1 calc R . . . .
C18 C 0.74998(18) 0.73347(8) 0.90337(19) 0.0302(4) Uani 1 1 d . . . . .
H18 H 0.725613 0.764164 0.972830 0.036 Uiso 1 1 calc R . . . .
C19 C 0.65963(16) 0.69557(8) 0.81963(18) 0.0250(3) Uani 1 1 d . . . . .
C20 C 0.69219(15) 0.64826(7) 0.71395(17) 0.0214(3) Uani 1 1 d . . . . .
C21 C 0.4933(2) 0.75072(10) 0.9163(3) 0.0436(5) Uani 1 1 d . . . . .
H21A H 0.523494 0.742864 1.023108 0.065 Uiso 1 1 calc GR . . . .
H21B H 0.400868 0.753019 0.900202 0.065 Uiso 1 1 calc GR . . . .
H21C H 0.527986 0.791966 0.885647 0.065 Uiso 1 1 calc GR . . . .
N1 N 0.58456(13) 0.54162(6) 0.25067(15) 0.0233(3) Uani 1 1 d . . . . .
N2 N 0.80399(12) 0.56430(7) 0.49208(15) 0.0216(3) Uani 1 1 d . . . . .
O1 O 0.20150(11) 0.61527(6) 0.52962(16) 0.0330(3) Uani 1 1 d . . . . .
O2 O 0.41024(10) 0.54665(5) 0.45673(13) 0.0213(2) Uani 1 1 d . . . . .
O3 O 0.60218(10) 0.61413(6) 0.63838(14) 0.0266(2) Uani 1 1 d . . . . .
O4 O 0.53330(12) 0.69879(6) 0.82902(15) 0.0332(3) Uani 1 1 d . . . . .
Zn1 Zn 0.61256(2) 0.54687(2) 0.48632(2) 0.01849(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O1 1.435(2) . ?
C2 C3 1.382(2) . ?
C2 C7 1.415(2) . ?
C2 O1 1.379(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(2) . ?
C6 C7 1.416(2) . ?
C6 C8 1.449(2) . ?
C7 O2 1.3216(19) . ?
C8 H8 0.9500 . ?
C8 N1 1.279(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.535(2) . ?
C9 N1 1.467(2) . ?
C10 C11 1.521(2) . ?
C10 C12 1.529(2) . ?
C10 C13 1.526(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 N2 1.469(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.442(2) . ?
C14 N2 1.286(2) . ?
C15 C16 1.417(2) . ?
C15 C20 1.417(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(2) . ?
C19 C20 1.436(2) . ?
C19 O4 1.369(2) . ?
C20 O3 1.2992(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 O4 1.426(2) . ?
N1 Zn1 2.0977(14) . ?
N2 Zn1 2.0741(13) . ?
O2 Zn1 2.1436(11) . ?
O2 Zn1 2.0100(10) 3_666 ?
O3 Zn1 1.9569(11) . ?
Zn1 Zn1 3.1217(4) 3_666 ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
C3 C2 C7 121.39(17) . . ?
O1 C2 C3 118.13(16) . . ?
O1 C2 C7 120.48(15) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.08(17) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.73(17) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.23(19) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 120.63(16) . . ?
C5 C6 C8 116.50(16) . . ?
C7 C6 C8 122.87(15) . . ?
C6 C7 C2 116.74(14) . . ?
O2 C7 C2 121.22(15) . . ?
O2 C7 C6 122.02(14) . . ?
C6 C8 H8 116.6 . . ?
N1 C8 C6 126.78(15) . . ?
N1 C8 H8 116.6 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
N1 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 . . ?
N1 C9 C10 114.35(14) . . ?
C11 C10 C9 109.88(15) . . ?
C11 C10 C12 109.73(17) . . ?
C11 C10 C13 112.02(15) . . ?
C12 C10 C9 106.54(15) . . ?
C13 C10 C9 111.70(14) . . ?
C13 C10 C12 106.76(16) . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 108.8 . . ?
C10 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N2 C13 C10 113.75(13) . . ?
N2 C13 H13A 108.8 . . ?
N2 C13 H13B 108.8 . . ?
C15 C14 H14 116.0 . . ?
N2 C14 H14 116.0 . . ?
N2 C14 C15 127.97(14) . . ?
C16 C15 C14 116.27(15) . . ?
C20 C15 C14 123.10(14) . . ?
C20 C15 C16 120.45(15) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.15(16) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.56(16) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.65(16) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 121.60(15) . . ?
O4 C19 C18 124.10(15) . . ?
O4 C19 C20 114.30(14) . . ?
C15 C20 C19 116.55(14) . . ?
O3 C20 C15 124.98(14) . . ?
O3 C20 C19 118.44(14) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
C8 N1 C9 116.89(14) . . ?
C8 N1 Zn1 125.02(12) . . ?
C9 N1 Zn1 117.86(11) . . ?
C13 N2 Zn1 119.85(10) . . ?
C14 N2 C13 116.73(13) . . ?
C14 N2 Zn1 123.32(11) . . ?
C2 O1 C1 112.11(13) . . ?
C7 O2 Zn1 121.07(10) . . ?
C7 O2 Zn1 131.46(9) . 3_666 ?
Zn1 O2 Zn1 97.40(4) 3_666 . ?
C20 O3 Zn1 129.13(10) . . ?
C19 O4 C21 116.72(14) . . ?
N1 Zn1 O2 83.28(5) . . ?
N1 Zn1 Zn1 92.90(4) . 3_666 ?
N2 Zn1 N1 91.60(5) . . ?
N2 Zn1 O2 168.71(5) . . ?
N2 Zn1 Zn1 151.18(4) . 3_666 ?
O2 Zn1 N1 101.74(5) 3_666 . ?
O2 Zn1 N2 108.36(5) 3_666 . ?
O2 Zn1 O2 82.60(4) 3_666 . ?
O2 Zn1 Zn1 42.92(3) 3_666 3_666 ?
O2 Zn1 Zn1 39.68(3) . 3_666 ?
O3 Zn1 N1 136.63(5) . . ?
O3 Zn1 N2 91.06(5) . . ?
O3 Zn1 O2 118.29(5) . 3_666 ?
O3 Zn1 O2 85.86(4) . . ?
O3 Zn1 Zn1 104.81(3) . 3_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_011rwfk20
_database_code_depnum_ccdc_archive 'CCDC 2057266'
loop_
_audit_author_name
_audit_author_address
'Ryan Kerr'
;The University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H30 Cd I2 Mg N4 O4'
_chemical_formula_sum            'C25 H30 Cd I2 Mg N4 O4'
_chemical_formula_weight         841.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         C29H40Br2Cd1Mg1N2O2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7707(3)
_cell_length_b                   17.2439(7)
_cell_length_c                   19.6341(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.981(3)
_cell_angle_gamma                90
_cell_volume                     3646.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8569
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      28.5110
_cell_measurement_theta_min      1.8910
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.597
_exptl_absorpt_coefficient_mu    2.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1624
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.087
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31683
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.765
_diffrn_reflns_theta_min         1.891
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 103.00   1.00   75.00    --   21.98-178.00  60.00   67
  2  ω    -15.00 103.00   1.00   75.00    --   21.98  77.00 150.00  118
  3  ω    -97.00 -53.00   1.00   75.00    --  -22.21 -37.00  90.00   44
  4  ω      4.00  95.00   1.00   75.00    --   21.98  77.00-120.00   91
  5  ω    -14.00 100.00   1.00   75.00    --   21.98  77.00  30.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0036614000
_diffrn_orient_matrix_UB_12      0.0003858000
_diffrn_orient_matrix_UB_13      0.0360848000
_diffrn_orient_matrix_UB_21      0.0014960000
_diffrn_orient_matrix_UB_22      0.0411505000
_diffrn_orient_matrix_UB_23      -0.0003090000
_diffrn_orient_matrix_UB_31      -0.0657358000
_diffrn_orient_matrix_UB_32      0.0009249000
_diffrn_orient_matrix_UB_33      0.0013492000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6441
_reflns_number_total             9479
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.129
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.313
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         9479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0824
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1775P)²+18.5985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2613
_refine_ls_wR_factor_ref         0.2868
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C17(H17), C16(H16), C7(H7), C14(H14), C18(H18), C6(H6)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C1(H1A,H1B,H1C), C25(H25A,H25B,H25C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I2 I 1.00239(6) 0.42178(5) 0.73595(3) 0.0408(2) Uani 1 1 d . . . . .
I1 I 0.80903(7) 0.38624(4) 0.52123(3) 0.0414(2) Uani 1 1 d . . . . .
Cd1 Cd 0.78692(6) 0.40670(4) 0.65874(3) 0.0302(2) Uani 1 1 d . . . . .
Mg1 Mg 0.5363(3) 0.41724(17) 0.75177(16) 0.0265(6) Uani 1 1 d . . . . .
O2 O 0.6423(6) 0.3340(4) 0.7160(3) 0.0288(13) Uani 1 1 d . . . . .
O3 O 0.6357(6) 0.4902(4) 0.6965(3) 0.0315(14) Uani 1 1 d . . . . .
O4 O 0.8207(7) 0.5533(4) 0.6328(4) 0.0403(16) Uani 1 1 d . . . . .
O1 O 0.8291(6) 0.2571(4) 0.6663(3) 0.0323(14) Uani 1 1 d . . . . .
N0AA N 0.4503(6) 0.3398(4) 0.8193(4) 0.0254(14) Uani 1 1 d . . . . .
N3 N 0.3879(8) 0.4028(5) 0.6728(5) 0.0385(19) Uani 1 1 d . . . . .
N2 N 0.4411(7) 0.5127(5) 0.7948(4) 0.0312(16) Uani 1 1 d . . . . .
N4 N 0.6905(8) 0.4411(5) 0.8361(4) 0.0353(18) Uani 1 1 d . . . . .
C19 C 0.7719(8) 0.5965(5) 0.6835(5) 0.0277(18) Uani 1 1 d . . . . .
C8 C 0.5014(9) 0.2739(5) 0.8340(5) 0.0325(19) Uani 1 1 d . . . . .
H8 H 0.461419 0.244448 0.866682 0.039 Uiso 1 1 calc R . . . .
C5 C 0.6536(9) 0.1703(5) 0.8362(5) 0.0331(19) Uani 1 1 d . . . . .
H5 H 0.611246 0.150943 0.873442 0.040 Uiso 1 1 calc R . . . .
C3 C 0.6747(9) 0.2696(5) 0.7481(5) 0.0302(19) Uani 1 1 d . . . . .
C22 C 0.3108(10) 0.4015(6) 0.6330(5) 0.036(2) Uani 1 1 d . . . . .
C15 C 0.6047(10) 0.6052(6) 0.7632(6) 0.036(2) Uani 1 1 d . . . . .
C9 C 0.3322(8) 0.3572(6) 0.8496(5) 0.0310(19) Uani 1 1 d . . . . .
H9A H 0.316551 0.318532 0.884359 0.037 Uiso 1 1 calc R . . . .
H9B H 0.267897 0.351669 0.814781 0.037 Uiso 1 1 calc R . . . .
C17 C 0.7543(9) 0.7078(6) 0.7567(5) 0.035(2) Uani 1 1 d . . . . .
H17 H 0.785939 0.754561 0.772966 0.043 Uiso 1 1 calc R . . . .
C16 C 0.6456(10) 0.6791(6) 0.7824(5) 0.036(2) Uani 1 1 d . . . . .
H16 H 0.599504 0.708778 0.812360 0.043 Uiso 1 1 calc R . . . .
C24 C 0.7605(9) 0.4846(6) 0.8591(5) 0.0314(19) Uani 1 1 d . . . . .
C10 C 0.3194(8) 0.4377(6) 0.8820(5) 0.0310(19) Uani 1 1 d . . . . .
C7 C 0.8189(9) 0.1586(6) 0.7560(5) 0.035(2) Uani 1 1 d . . . . .
H7 H 0.888245 0.132489 0.740158 0.042 Uiso 1 1 calc R . . . .
C20 C 0.6665(9) 0.5625(5) 0.7155(5) 0.0297(18) Uani 1 1 d . . . . .
C13 C 0.3245(9) 0.5028(6) 0.8281(5) 0.035(2) Uani 1 1 d . . . . .
H13A H 0.261121 0.492560 0.793564 0.041 Uiso 1 1 calc R . . . .
H13B H 0.303261 0.551399 0.849959 0.041 Uiso 1 1 calc R . . . .
C14 C 0.4891(9) 0.5804(5) 0.7956(5) 0.034(2) Uani 1 1 d . . . . .
H14 H 0.446250 0.618272 0.819411 0.041 Uiso 1 1 calc R . . . .
C21 C 0.9249(11) 0.5845(7) 0.5986(6) 0.048(3) Uani 1 1 d . . . . .
H21A H 0.999547 0.571892 0.623705 0.071 Uiso 1 1 calc GR . . . .
H21B H 0.916721 0.639788 0.595441 0.071 Uiso 1 1 calc GR . . . .
H21C H 0.928885 0.562743 0.553698 0.071 Uiso 1 1 calc GR . . . .
C4 C 0.6129(8) 0.2397(6) 0.8062(5) 0.0307(19) Uani 1 1 d . . . . .
C1 C 0.9352(11) 0.2197(7) 0.6416(6) 0.045(3) Uani 1 1 d . . . . .
H1A H 0.966314 0.247828 0.603359 0.068 Uiso 1 1 calc GR . . . .
H1B H 0.913973 0.167880 0.627782 0.068 Uiso 1 1 calc GR . . . .
H1C H 0.997877 0.217701 0.676972 0.068 Uiso 1 1 calc GR . . . .
C25 C 0.8474(11) 0.5398(6) 0.8869(6) 0.044(2) Uani 1 1 d . . . . .
H25A H 0.807850 0.569919 0.921405 0.066 Uiso 1 1 calc GR . . . .
H25B H 0.875055 0.573446 0.851277 0.066 Uiso 1 1 calc GR . . . .
H25C H 0.917291 0.512799 0.906458 0.066 Uiso 1 1 calc GR . . . .
C12 C 0.4211(10) 0.4514(6) 0.9356(5) 0.037(2) Uani 1 1 d . . . . .
H12A H 0.414579 0.413345 0.971035 0.056 Uiso 1 1 calc GR . . . .
H12B H 0.411756 0.502326 0.954712 0.056 Uiso 1 1 calc GR . . . .
H12C H 0.500851 0.447329 0.914879 0.056 Uiso 1 1 calc GR . . . .
C11 C 0.1909(9) 0.4406(7) 0.9144(5) 0.038(2) Uani 1 1 d . . . . .
H11A H 0.127888 0.434180 0.879698 0.056 Uiso 1 1 calc GR . . . .
H11B H 0.180108 0.489812 0.936469 0.056 Uiso 1 1 calc GR . . . .
H11C H 0.184236 0.399781 0.947363 0.056 Uiso 1 1 calc GR . . . .
C18 C 0.8163(9) 0.6685(6) 0.7076(6) 0.037(2) Uani 1 1 d . . . . .
H18 H 0.888466 0.689317 0.689880 0.045 Uiso 1 1 calc R . . . .
C2 C 0.7776(9) 0.2258(6) 0.7250(6) 0.036(2) Uani 1 1 d . . . . .
C6 C 0.7526(10) 0.1305(6) 0.8129(5) 0.037(2) Uani 1 1 d . . . . .
H6 H 0.777241 0.084654 0.834173 0.044 Uiso 1 1 calc R . . . .
C23 C 0.2122(13) 0.3999(8) 0.5808(6) 0.053(3) Uani 1 1 d . . . . .
H23A H 0.243201 0.376759 0.540044 0.080 Uiso 1 1 calc GR . . . .
H23B H 0.185293 0.451934 0.571236 0.080 Uiso 1 1 calc GR . . . .
H23C H 0.143533 0.370097 0.597008 0.080 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I2 Cd1 2.7624(9) . ?
I1 Cd1 2.7373(9) . ?
Cd1 Mg1 3.290(3) . ?
Cd1 O2 2.307(6) . ?
Cd1 O3 2.305(6) . ?
Cd1 O4 2.606(7) . ?
Cd1 O1 2.623(7) . ?
Mg1 O2 1.971(7) . ?
Mg1 O3 1.986(7) . ?
Mg1 N0AA 2.107(8) . ?
Mg1 N3 2.222(10) . ?
Mg1 N2 2.122(8) . ?
Mg1 N4 2.361(9) . ?
O2 C3 1.321(11) . ?
O3 C20 1.343(11) . ?
O4 C19 1.357(13) . ?
O4 C21 1.423(12) . ?
O1 C1 1.406(12) . ?
O1 C2 1.396(12) . ?
N0AA C8 1.293(12) . ?
N0AA C9 1.445(11) . ?
N3 C22 1.130(14) . ?
N2 C13 1.436(12) . ?
N2 C14 1.277(12) . ?
N4 C24 1.150(13) . ?
C19 C20 1.432(12) . ?
C19 C18 1.409(14) . ?
C8 C4 1.452(14) . ?
C5 C4 1.400(13) . ?
C5 C6 1.355(15) . ?
C3 C4 1.428(13) . ?
C3 C2 1.422(13) . ?
C22 C23 1.462(18) . ?
C15 C16 1.399(14) . ?
C15 C20 1.372(15) . ?
C15 C14 1.472(14) . ?
C9 C10 1.534(14) . ?
C17 C16 1.375(14) . ?
C17 C18 1.361(16) . ?
C24 C25 1.435(14) . ?
C10 C13 1.545(14) . ?
C10 C12 1.525(14) . ?
C10 C11 1.534(13) . ?
C7 C2 1.379(14) . ?
C7 C6 1.422(15) . ?

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
I2 Cd1 Mg1 112.32(6) . . ?
I1 Cd1 I2 117.83(3) . . ?
I1 Cd1 Mg1 129.85(6) . . ?
O2 Cd1 I2 110.60(16) . . ?
O2 Cd1 I1 118.78(16) . . ?
O2 Cd1 Mg1 36.11(16) . . ?
O2 Cd1 O4 136.1(2) . . ?
O2 Cd1 O1 63.6(2) . . ?
O3 Cd1 I2 110.90(17) . . ?
O3 Cd1 I1 118.11(17) . . ?
O3 Cd1 Mg1 36.51(16) . . ?
O3 Cd1 O2 72.3(2) . . ?
O3 Cd1 O4 63.8(2) . . ?
O3 Cd1 O1 135.9(2) . . ?
O4 Cd1 I2 84.10(17) . . ?
O4 Cd1 I1 85.25(18) . . ?
O4 Cd1 Mg1 100.00(17) . . ?
O4 Cd1 O1 160.1(2) . . ?
O1 Cd1 I2 85.33(15) . . ?
O1 Cd1 I1 84.88(14) . . ?
O1 Cd1 Mg1 99.56(15) . . ?
O2 Mg1 Cd1 43.62(19) . . ?
O2 Mg1 O3 86.9(3) . . ?
O2 Mg1 N0AA 91.5(3) . . ?
O2 Mg1 N3 94.8(3) . . ?
O2 Mg1 N2 173.5(3) . . ?
O2 Mg1 N4 88.4(3) . . ?
O3 Mg1 Cd1 43.67(19) . . ?
O3 Mg1 N0AA 172.7(3) . . ?
O3 Mg1 N3 94.4(3) . . ?
O3 Mg1 N2 89.7(3) . . ?
O3 Mg1 N4 83.9(3) . . ?
N0AA Mg1 Cd1 133.5(2) . . ?
N0AA Mg1 N3 92.9(3) . . ?
N0AA Mg1 N2 91.2(3) . . ?
N0AA Mg1 N4 88.9(3) . . ?
N3 Mg1 Cd1 101.2(3) . . ?
N3 Mg1 N4 176.3(4) . . ?
N2 Mg1 Cd1 132.1(2) . . ?
N2 Mg1 N3 91.0(4) . . ?
N2 Mg1 N4 85.7(3) . . ?
N4 Mg1 Cd1 79.9(2) . . ?
Mg1 O2 Cd1 100.3(3) . . ?
C3 O2 Cd1 120.9(6) . . ?
C3 O2 Mg1 126.3(6) . . ?
Mg1 O3 Cd1 99.8(3) . . ?
C20 O3 Cd1 119.8(5) . . ?
C20 O3 Mg1 124.7(6) . . ?
C19 O4 Cd1 109.4(5) . . ?
C19 O4 C21 117.2(8) . . ?
C21 O4 Cd1 124.9(7) . . ?
C1 O1 Cd1 125.0(6) . . ?
C2 O1 Cd1 110.8(5) . . ?
C2 O1 C1 116.3(8) . . ?
C8 N0AA Mg1 120.5(6) . . ?
C8 N0AA C9 117.7(8) . . ?
C9 N0AA Mg1 121.8(6) . . ?
C22 N3 Mg1 174.7(9) . . ?
C13 N2 Mg1 121.5(6) . . ?
C14 N2 Mg1 121.0(7) . . ?
C14 N2 C13 117.3(8) . . ?
C24 N4 Mg1 146.9(8) . . ?
O4 C19 C20 114.7(8) . . ?
O4 C19 C18 126.6(9) . . ?
C18 C19 C20 118.7(9) . . ?
N0AA C8 C4 128.7(9) . . ?
C6 C5 C4 122.3(9) . . ?
O2 C3 C4 124.3(8) . . ?
O2 C3 C2 119.7(9) . . ?
C2 C3 C4 116.1(9) . . ?
N3 C22 C23 179.3(12) . . ?
C16 C15 C14 114.4(9) . . ?
C20 C15 C16 121.2(10) . . ?
C20 C15 C14 124.3(9) . . ?
N0AA C9 C10 116.4(7) . . ?
C18 C17 C16 120.7(10) . . ?
C17 C16 C15 119.7(10) . . ?
N4 C24 C25 179.0(11) . . ?
C9 C10 C13 111.7(8) . . ?
C12 C10 C9 111.0(8) . . ?
C12 C10 C13 109.0(8) . . ?
C12 C10 C11 110.5(8) . . ?
C11 C10 C9 106.9(8) . . ?
C11 C10 C13 107.6(8) . . ?
C2 C7 C6 118.1(9) . . ?
O3 C20 C19 116.9(8) . . ?
O3 C20 C15 124.6(9) . . ?
C15 C20 C19 118.5(9) . . ?
N2 C13 C10 116.0(8) . . ?
N2 C14 C15 127.2(9) . . ?
C5 C4 C8 116.4(8) . . ?
C5 C4 C3 119.9(9) . . ?
C3 C4 C8 123.5(9) . . ?
C17 C18 C19 120.6(9) . . ?
O1 C2 C3 112.4(8) . . ?
C7 C2 O1 124.0(9) . . ?
C7 C2 C3 123.6(9) . . ?
C5 C6 C7 120.1(9) . . ?

_smtbx_masks_special_details     ?
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 -0.433 0.500 0.500 510.0 94.2 C6H14.NCCH3
2 -0.011 0.000 0.000 510.0 94.2 C6H14.NCCH3

_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 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.784
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_070ckw17_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2057264'
loop_
_audit_author_name
_audit_author_address
'Ryan Kerr'
;The University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H32 I2 N2 O5 Zn2, C4 H6 O, C4 H8 O'
_chemical_formula_sum            'C33 H46 I2 N2 O7 Zn2'
_chemical_formula_weight         967.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
I I -0.3257 6.8362 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.3649(2)
_cell_length_b                   17.3850(4)
_cell_length_c                   10.4787(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.802(2)
_cell_angle_gamma                90
_cell_volume                     1884.04(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8126
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.766
_cell_measurement_theta_min      4.206
_shelx_estimated_absorpt_T_max   0.525
_shelx_estimated_absorpt_T_min   0.119
_exptl_absorpt_coefficient_mu    14.803
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.30828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15964
_diffrn_reflns_point_group_measured_fraction_full 0.821
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.053
_diffrn_reflns_theta_min         4.228
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.554
_reflns_Friedel_fraction_full    0.629
_reflns_Friedel_fraction_max     0.588
_reflns_number_gt                5971
_reflns_number_total             6252
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.420(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         6252
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0787P)²+0.5650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1136
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Shared sites
{C2B, C2A}
{H3AA, H3BB}
{C4B, C4A}
{C22B, C22A}
{C25A, C25B}
2. Others
 Fixed Uiso: H1A(0.058) H1B(0.058) H1C(0.058) H3(0.047) H4(0.059) H5(0.047)
 H8(0.036) H9A(0.043) H9B(0.043) H11A(0.06) H11B(0.06) H11C(0.06) H12A(0.066)
 H12B(0.066) H12C(0.066) H13A(0.047) H13B(0.047) H14(0.039) H16(0.046)
 H17(0.054) H18(0.043) H2AA(0.109) H2AB(0.109) H3AA(0.099) H3AB(0.099)
 H4AA(0.163) H4AB(0.163) H2BA(0.109) H2BB(0.109) H3BA(0.099) H3BB(0.099)
 H4BA(0.163) H4BB(0.163) H1CA(0.116) H1CB(0.116) H2CA(0.082) H2CB(0.082)
 H3CA(0.076) H3CB(0.076) H4CA(0.07) H4CB(0.07) H1DA(0.156) H1DB(0.156)
 H2DA(0.156) H2DB(0.156) H3DA(0.076) H3DB(0.076) H4DA(0.076) H4DB(0.076)
 H22A(0.053) H22B(0.053) H23A(0.077) H23B(0.077) H24A(0.065) H24B(0.065)
 H25A(0.059) H25B(0.059) H22C(0.053) H22D(0.053) H23C(0.077) H23D(0.077)
 H24C(0.065) H24D(0.065) H25C(0.059) H25D(0.059) H21A(0.082) H21B(0.082)
 H21C(0.082)
 Fixed X: H1A(0.776994) H1B(0.710357) H1C(0.782337) H3(0.809559) H4(0.808826)
 H5(0.623048) H8(0.415115) H9A(0.13188) H9B(0.242167) H11A(0.271517)
 H11B(0.244709) H11C(0.154164) H12A(-0.006586) H12B(0.113141) H12C(-0.006128)
 H13A(-0.049826) H13B(-0.043001) H14(-0.080262) H16(-0.157177) H17(-0.149171)
 H18(0.021003) H2AA(0.837959) H2AB(0.693182) H3AA(0.910987) H3AB(0.764293)
 H4AA(0.789733) H4AB(0.9144) H2BA(0.797067) H2BB(0.700458) H3BA(0.965724)
 H3BB(0.913474) H4BA(0.769957) H4BB(0.890413) H1CA(0.305503) H1CB(0.432338)
 H2CA(0.256846) H2CB(0.37018) H3CA(0.508819) H3CB(0.382304) H4CA(0.562697)
 H4CB(0.415936) H1DA(0.359636) H1DB(0.26945) H2DA(0.50494) H2DB(0.379425)
 H3DA(0.460687) H3DB(0.58889) H4DA(0.367253) H4DB(0.513511) H22A(0.243139)
 H22B(0.19261) H23A(0.230026) H23B(0.342819) H24A(0.463731) H24B(0.362884)
 H25A(0.508575) H25B(0.551911) H22C(0.26732) H22D(0.186372) H23C(0.230003)
 H23D(0.262889) H24C(0.460548) H24D(0.446965) H25C(0.479077) H25D(0.564779)
 H21A(0.240153) H21B(0.315545) H21C(0.16272)
 Fixed Y: H1A(0.58113) H1B(0.550938) H1C(0.491674) H3(0.522763) H4(0.474479)
 H5(0.425279) H8(0.382419) H9A(0.392908) H9B(0.331533) H11A(0.21887)
 H11B(0.268802) H11C(0.196844) H12A(0.279124) H12B(0.220824) H12C(0.20545)
 H13A(0.285737) H13B(0.363523) H14(0.324155) H16(0.346026) H17(0.402282)
 H18(0.485572) H2AA(0.768491) H2AB(0.737637) H3AA(0.648107) H3AB(0.616426)
 H4AA(0.575903) H4AB(0.629307) H2BA(0.7784) H2BB(0.704969) H3BA(0.706486)
 H3BB(0.647173) H4BA(0.587658) H4BB(0.604373) H1CA(0.801857) H1CB(0.827249)
 H2CA(0.715174) H2CB(0.750892) H3CA(0.65735) H3CB(0.610475) H4CA(0.65042)
 H4CB(0.636764) H1DA(0.795868) H1DB(0.7348) H2DA(0.800389) H2DB(0.777685)
 H3DA(0.660419) H3DB(0.684398) H4DA(0.607748) H4DB(0.599444) H22A(0.652345)
 H22B(0.640945) H23A(0.769479) H23B(0.765291) H24A(0.775073) H24B(0.724236)
 H25A(0.630032) H25B(0.66998) H22C(0.675925) H22D(0.628163) H23C(0.768338)
 H23D(0.707199) H24C(0.775406) H24D(0.758126) H25C(0.644388) H25D(0.651015)
 H21A(0.510224) H21B(0.583729) H21C(0.587705)
 Fixed Z: H1A(0.804214) H1B(0.671431) H1C(0.768939) H3(0.993343) H4(1.202371)
 H5(1.276082) H8(1.249726) H9A(1.22929) H9B(1.269277) H11A(1.111446)
 H11B(0.984143) H11C(1.011154) H12A(1.268812) H12B(1.279001) H12C(1.17728)
 H13A(0.997106) H13B(1.078338) H14(0.812533) H16(0.608479) H17(0.407428)
 H18(0.367067) H2AA(0.295732) H2AB(0.266179) H3AA(0.283791) H3AB(0.262367)
 H4AA(0.46842) H4AB(0.497466) H2BA(0.276593) H2BB(0.275297) H3BA(0.394527)
 H3BB(0.283448) H4BA(0.417671) H4BB(0.519069) H1CA(0.057683) H1CB(0.14318)
 H2CA(0.198566) H2CB(0.293405) H3CA(0.249424) H3CB(0.196076) H4CA(0.047588)
 H4CB(-0.006397) H1DA(0.264082) H1DB(0.185142) H2DA(0.112114) H2DB(0.020425)
 H3DA(-0.008505) H3DB(0.078087) H4DA(0.157047) H4DB(0.216262) H22A(0.82884)
 H22B(0.681331) H23A(0.675452) H23B(0.788824) H24A(0.614135) H24B(0.526022)
 H25A(0.580642) H25B(0.715483) H22C(0.828648) H22D(0.717773) H23C(0.665937)
 H23D(0.556341) H24C(0.610681) H24D(0.761018) H25C(0.563417) H25D(0.697378)
 H21A(0.347572) H21B(0.406513) H21C(0.373464)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.7296(9) 0.5384(7) 0.7619(10) 0.039(2) Uani 1 1 d . . . . .
H1A H 0.776994 0.581130 0.804214 0.058 Uiso 1 1 calc GR . . . .
H1B H 0.710357 0.550938 0.671431 0.058 Uiso 1 1 calc GR . . . .
H1C H 0.782337 0.491674 0.768939 0.058 Uiso 1 1 calc GR . . . .
C1A C 0.743(3) 0.7486(13) 0.4538(18) 0.099(7) Uani 1 1 d . . . . .
C2 C 0.6214(8) 0.5000(6) 0.9453(8) 0.0300(17) Uani 1 1 d . . . . .
C3 C 0.7325(9) 0.5020(7) 1.0235(10) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.809559 0.522763 0.993343 0.047 Uiso 1 1 calc R . . . .
C4 C 0.7318(10) 0.4734(8) 1.1479(10) 0.049(3) Uani 1 1 d . . . . .
H4 H 0.808826 0.474479 1.202371 0.059 Uiso 1 1 calc R . . . .
C5 C 0.6224(9) 0.4442(7) 1.1910(9) 0.039(2) Uani 1 1 d . . . . .
H5 H 0.623048 0.425279 1.276082 0.047 Uiso 1 1 calc R . . . .
C6 C 0.5066(9) 0.4414(5) 1.1118(8) 0.0315(17) Uani 1 1 d . . . . .
C7 C 0.5043(8) 0.4708(5) 0.9886(8) 0.0256(15) Uani 1 1 d . . . . .
C8 C 0.3982(9) 0.4039(5) 1.1669(8) 0.0304(17) Uani 1 1 d . . . . .
H8 H 0.415115 0.382419 1.249726 0.036 Uiso 1 1 calc R . . . .
C9 C 0.1927(9) 0.3553(6) 1.1954(9) 0.0360(19) Uani 1 1 d . . . . .
H9A H 0.131880 0.392908 1.229290 0.043 Uiso 1 1 calc R . . . .
H9B H 0.242167 0.331533 1.269277 0.043 Uiso 1 1 calc R . . . .
C10 C 0.1144(9) 0.2921(5) 1.1211(9) 0.0322(18) Uani 1 1 d . . . . .
C11 C 0.2043(10) 0.2394(6) 1.0506(10) 0.040(2) Uani 1 1 d . . . . .
H11A H 0.271517 0.218870 1.111446 0.060 Uiso 1 1 calc GR . . . .
H11B H 0.244709 0.268802 0.984143 0.060 Uiso 1 1 calc GR . . . .
H11C H 0.154164 0.196844 1.011154 0.060 Uiso 1 1 calc GR . . . .
C12 C 0.0478(11) 0.2452(7) 1.2204(10) 0.044(2) Uani 1 1 d . . . . .
H12A H -0.006586 0.279124 1.268812 0.066 Uiso 1 1 calc GR . . . .
H12B H 0.113141 0.220824 1.279001 0.066 Uiso 1 1 calc GR . . . .
H12C H -0.006128 0.205450 1.177280 0.066 Uiso 1 1 calc GR . . . .
C13 C 0.0087(9) 0.3274(6) 1.0295(10) 0.039(2) Uani 1 1 d . . . . .
H13A H -0.049826 0.285737 0.997106 0.047 Uiso 1 1 calc R . . . .
H13B H -0.043001 0.363523 1.078338 0.047 Uiso 1 1 calc R . . . .
C14 C -0.0106(8) 0.3597(6) 0.8124(9) 0.0325(18) Uani 1 1 d . . . . .
H14 H -0.080262 0.324155 0.812533 0.039 Uiso 1 1 calc R . . . .
C15 C 0.0075(8) 0.3973(6) 0.6910(9) 0.0326(18) Uani 1 1 d . . . . .
C16 C -0.0889(9) 0.3804(6) 0.5922(10) 0.038(2) Uani 1 1 d . . . . .
H16 H -0.157177 0.346026 0.608479 0.046 Uiso 1 1 calc R . . . .
C17 C -0.0840(10) 0.4133(7) 0.4729(10) 0.045(2) Uani 1 1 d . . . . .
H17 H -0.149171 0.402282 0.407428 0.054 Uiso 1 1 calc R . . . .
C18 C 0.0172(10) 0.4629(6) 0.4492(8) 0.0358(19) Uani 1 1 d . . . . .
H18 H 0.021003 0.485572 0.367067 0.043 Uiso 1 1 calc R . . . .
C19 C 0.1116(9) 0.4793(6) 0.5437(8) 0.0314(18) Uani 1 1 d . . . . .
C20 C 0.1081(8) 0.4468(5) 0.6672(8) 0.0287(16) Uani 1 1 d . . . . .
N1 N 0.2826(7) 0.3962(4) 1.1174(7) 0.0287(14) Uani 1 1 d . . . . .
N2 N 0.0560(7) 0.3684(4) 0.9200(7) 0.0302(15) Uani 1 1 d . . . . .
O1 O 0.6118(6) 0.5262(4) 0.8216(6) 0.0349(14) Uani 1 1 d . . . . .
O1A O 0.7509(11) 0.6797(7) 0.5214(10) 0.069(3) Uani 1 1 d . . . . .
O2 O 0.3975(5) 0.4705(4) 0.9098(5) 0.0272(12) Uani 1 1 d . . . . .
O3 O 0.2039(5) 0.4630(4) 0.7545(5) 0.0292(12) Uani 1 1 d . . . . .
O4 O 0.2127(7) 0.5282(5) 0.5316(6) 0.0436(17) Uani 1 1 d . . . . .
O5 O 0.3818(6) 0.6121(4) 0.7174(7) 0.0329(13) Uani 1 1 d . . . . .
Zn1 Zn 0.20709(10) 0.44918(7) 0.95089(10) 0.0257(2) Uani 1 1 d . . . . .
Zn2 Zn 0.38557(10) 0.49494(7) 0.72342(10) 0.0262(2) Uani 1 1 d . . . . .
I1 I 0.09332(5) 0.56981(3) 1.04495(5) 0.03242(14) Uani 1 1 d . . . . .
I2 I 0.50083(7) 0.42283(4) 0.55572(6) 0.04794(19) Uani 1 1 d . . . . .
C2A C 0.772(2) 0.7319(12) 0.3236(15) 0.091(6) Uani 0.36(3) 1 d D . P A 1
H2AA H 0.837959 0.768491 0.295732 0.109 Uiso 0.36(3) 1 calc R . P A 1
H2AB H 0.693182 0.737637 0.266179 0.109 Uiso 0.36(3) 1 calc R . P A 1
C3A C 0.823(4) 0.6498(18) 0.316(3) 0.083(8) Uani 0.36(3) 1 d D . P A 1
H3AA H 0.910987 0.648107 0.283791 0.099 Uiso 0.36(3) 1 calc R . P A 1
H3AB H 0.764293 0.616426 0.262367 0.099 Uiso 0.36(3) 1 calc R . P A 1
C4A C 0.824(3) 0.6285(13) 0.459(3) 0.136(12) Uani 0.36(3) 1 d D . P A 1
H4AA H 0.789733 0.575903 0.468420 0.163 Uiso 0.36(3) 1 calc R . P A 1
H4AB H 0.914400 0.629307 0.497466 0.163 Uiso 0.36(3) 1 calc R . P A 1
C2B C 0.772(2) 0.7319(12) 0.3236(15) 0.091(6) Uani 0.64(3) 1 d D . P A 2
H2BA H 0.797067 0.778400 0.276593 0.109 Uiso 0.64(3) 1 calc R . P A 2
H2BB H 0.700458 0.704969 0.275297 0.109 Uiso 0.64(3) 1 calc R . P A 2
C3B C 0.889(2) 0.6780(15) 0.358(3) 0.083(8) Uani 0.64(3) 1 d D . P A 2
H3BA H 0.965724 0.706486 0.394527 0.099 Uiso 0.64(3) 1 calc R . P A 2
H3BB H 0.913474 0.647173 0.283448 0.099 Uiso 0.64(3) 1 calc R . P A 2
C4B C 0.824(3) 0.6285(13) 0.459(3) 0.136(12) Uani 0.64(3) 1 d D . P A 2
H4BA H 0.769957 0.587658 0.417671 0.163 Uiso 0.64(3) 1 calc R . P A 2
H4BB H 0.890413 0.604373 0.519069 0.163 Uiso 0.64(3) 1 calc R . P A 2
O1C O 0.462(3) 0.7457(11) 0.020(3) 0.131(14) Uani 0.62(3) 1 d D U P B 3
C1C C 0.385(4) 0.7826(16) 0.104(3) 0.096(11) Uani 0.62(3) 1 d D U P B 3
H1CA H 0.305503 0.801857 0.057683 0.116 Uiso 0.62(3) 1 calc R . P B 3
H1CB H 0.432338 0.827249 0.143180 0.116 Uiso 0.62(3) 1 calc R . P B 3
C2C C 0.350(2) 0.7283(13) 0.208(2) 0.068(7) Uani 0.62(3) 1 d D U P B 3
H2CA H 0.256846 0.715174 0.198566 0.082 Uiso 0.62(3) 1 calc R . P B 3
H2CB H 0.370180 0.750892 0.293405 0.082 Uiso 0.62(3) 1 calc R . P B 3
C3C C 0.432(4) 0.6584(14) 0.187(3) 0.063(7) Uani 0.62(3) 1 d D U P B 3
H3CA H 0.508819 0.657350 0.249424 0.076 Uiso 0.62(3) 1 calc R . P B 3
H3CB H 0.382304 0.610475 0.196076 0.076 Uiso 0.62(3) 1 calc R . P B 3
C4C C 0.472(3) 0.6681(14) 0.053(2) 0.058(7) Uani 0.62(3) 1 d D U P B 3
H4CA H 0.562697 0.650420 0.047588 0.070 Uiso 0.62(3) 1 calc R . P B 3
H4CB H 0.415936 0.636764 -0.006397 0.070 Uiso 0.62(3) 1 calc R . P B 3
O1D O 0.420(3) 0.6880(18) 0.282(3) 0.082(10) Uani 0.38(3) 1 d D U P B 4
C1D C 0.360(7) 0.749(4) 0.212(5) 0.13(2) Uani 0.38(3) 1 d D U P B 4
H1DA H 0.359636 0.795868 0.264082 0.156 Uiso 0.38(3) 1 calc R . P B 4
H1DB H 0.269450 0.734800 0.185142 0.156 Uiso 0.38(3) 1 calc R . P B 4
C2D C 0.436(8) 0.761(2) 0.095(5) 0.13(2) Uani 0.38(3) 1 d D U P B 4
H2DA H 0.504940 0.800389 0.112114 0.156 Uiso 0.38(3) 1 calc R . P B 4
H2DB H 0.379425 0.777685 0.020425 0.156 Uiso 0.38(3) 1 calc R . P B 4
C3D C 0.493(5) 0.682(3) 0.075(4) 0.064(9) Uani 0.38(3) 1 d D U P B 4
H3DA H 0.460687 0.660419 -0.008505 0.076 Uiso 0.38(3) 1 calc R . P B 4
H3DB H 0.588890 0.684398 0.078087 0.076 Uiso 0.38(3) 1 calc R . P B 4
C4D C 0.446(5) 0.6367(18) 0.185(4) 0.064(9) Uani 0.38(3) 1 d D U P B 4
H4DA H 0.367253 0.607748 0.157047 0.076 Uiso 0.38(3) 1 calc R . P B 4
H4DB H 0.513511 0.599444 0.216262 0.076 Uiso 0.38(3) 1 calc R . P B 4
C22A C 0.2668(10) 0.6575(6) 0.7392(12) 0.044(2) Uani 0.68(3) 1 d D . P C 5
H22A H 0.243139 0.652345 0.828840 0.053 Uiso 0.68(3) 1 calc R . P C 5
H22B H 0.192610 0.640945 0.681331 0.053 Uiso 0.68(3) 1 calc R . P C 5
C23A C 0.305(2) 0.7394(9) 0.711(3) 0.064(7) Uani 0.68(3) 1 d D . P C 5
H23A H 0.230026 0.769479 0.675452 0.077 Uiso 0.68(3) 1 calc R . P C 5
H23B H 0.342819 0.765291 0.788824 0.077 Uiso 0.68(3) 1 calc R . P C 5
C24A C 0.405(2) 0.7302(11) 0.613(2) 0.054(5) Uani 0.68(3) 1 d D . P C 5
H24A H 0.463731 0.775073 0.614135 0.065 Uiso 0.68(3) 1 calc R . P C 5
H24B H 0.362884 0.724236 0.526022 0.065 Uiso 0.68(3) 1 calc R . P C 5
C25A C 0.4772(11) 0.6577(6) 0.6551(13) 0.049(3) Uani 0.68(3) 1 d D . P C 5
H25A H 0.508575 0.630032 0.580642 0.059 Uiso 0.68(3) 1 calc R . P C 5
H25B H 0.551911 0.669980 0.715483 0.059 Uiso 0.68(3) 1 calc R . P C 5
C22B C 0.2668(10) 0.6575(6) 0.7392(12) 0.044(2) Uani 0.32(3) 1 d D . P C 6
H22C H 0.267320 0.675925 0.828648 0.053 Uiso 0.32(3) 1 calc R . P C 6
H22D H 0.186372 0.628163 0.717773 0.053 Uiso 0.32(3) 1 calc R . P C 6
C23B C 0.283(4) 0.723(2) 0.646(4) 0.064(7) Uani 0.32(3) 1 d D . P C 6
H23C H 0.230003 0.768338 0.665937 0.077 Uiso 0.32(3) 1 calc R . P C 6
H23D H 0.262889 0.707199 0.556341 0.077 Uiso 0.32(3) 1 calc R . P C 6
C24B C 0.427(4) 0.7389(15) 0.673(5) 0.054(5) Uani 0.32(3) 1 d D . P C 6
H24C H 0.460548 0.775406 0.610681 0.065 Uiso 0.32(3) 1 calc R . P C 6
H24D H 0.446965 0.758126 0.761018 0.065 Uiso 0.32(3) 1 calc R . P C 6
C25B C 0.4772(11) 0.6577(6) 0.6551(13) 0.049(3) Uani 0.32(3) 1 d D . P C 6
H25C H 0.479077 0.644388 0.563417 0.059 Uiso 0.32(3) 1 calc R . P C 6
H25D H 0.564779 0.651015 0.697378 0.059 Uiso 0.32(3) 1 calc R . P C 6
C21 C 0.2345(13) 0.5546(8) 0.4047(11) 0.055(3) Uani 1 1 d . . . . .
H21A H 0.240153 0.510224 0.347572 0.082 Uiso 1 1 calc GR . . . .
H21B H 0.315545 0.583729 0.406513 0.082 Uiso 1 1 calc GR . . . .
H21C H 0.162720 0.587705 0.373464 0.082 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O1 1.424(10) . ?
C1A O1A 1.39(2) . ?
C1A C2A 1.45(3) . ?
C1A C2B 1.45(3) . ?
C2 C3 1.369(13) . ?
C2 C7 1.418(11) . ?
C2 O1 1.371(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.347(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(13) . ?
C6 C7 1.387(12) . ?
C6 C8 1.451(12) . ?
C7 O2 1.336(10) . ?
C8 H8 0.9500 . ?
C8 N1 1.281(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.545(13) . ?
C9 N1 1.464(10) . ?
C10 C11 1.531(14) . ?
C10 C12 1.523(12) . ?
C10 C13 1.536(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 N2 1.462(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.454(14) . ?
C14 N2 1.291(13) . ?
C15 C16 1.421(13) . ?
C15 C20 1.386(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(13) . ?
C19 C20 1.415(12) . ?
C19 O4 1.363(12) . ?
C20 O3 1.335(10) . ?
N1 Zn1 2.079(7) . ?
N2 Zn1 2.113(7) . ?
O1A C4A 1.37(2) . ?
O1A C4B 1.37(2) . ?
O2 Zn1 2.081(5) . ?
O2 Zn2 1.994(6) . ?
O3 Zn1 2.069(5) . ?
O3 Zn2 2.011(6) . ?
O4 C21 1.439(13) . ?
O5 Zn2 2.037(7) . ?
O5 C22A 1.461(11) . ?
O5 C25A 1.455(11) . ?
O5 C22B 1.461(11) . ?
O5 C25B 1.455(11) . ?
Zn1 I1 2.6295(13) . ?
Zn2 I2 2.5230(12) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.53(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.55(3) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.55(2) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.56(2) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
O1C C1C 1.39(3) . ?
O1C C4C 1.40(3) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.50(2) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.51(2) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.50(2) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
O1D C1D 1.41(3) . ?
O1D C4D 1.40(3) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C2D 1.51(2) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C2D C3D 1.52(2) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.51(2) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.514(16) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.509(17) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.518(16) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.52(2) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.52(2) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24B C25B 1.52(2) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
O1A C1A C2A 107.4(17) . . ?
O1A C1A C2B 107.4(17) . . ?
C3 C2 C7 121.4(8) . . ?
C3 C2 O1 124.3(8) . . ?
O1 C2 C7 114.3(7) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(9) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(9) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(9) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C8 115.5(8) . . ?
C7 C6 C5 119.7(8) . . ?
C7 C6 C8 124.8(8) . . ?
C6 C7 C2 117.9(8) . . ?
O2 C7 C2 119.7(7) . . ?
O2 C7 C6 122.4(7) . . ?
C6 C8 H8 116.1 . . ?
N1 C8 C6 127.8(8) . . ?
N1 C8 H8 116.1 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
N1 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
N1 C9 C10 113.3(7) . . ?
C11 C10 C9 110.7(8) . . ?
C11 C10 C13 111.6(8) . . ?
C12 C10 C9 106.5(8) . . ?
C12 C10 C11 109.1(8) . . ?
C12 C10 C13 107.7(8) . . ?
C13 C10 C9 111.1(8) . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 108.5 . . ?
C10 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N2 C13 C10 115.0(7) . . ?
N2 C13 H13A 108.5 . . ?
N2 C13 H13B 108.5 . . ?
C15 C14 H14 115.9 . . ?
N2 C14 H14 115.9 . . ?
N2 C14 C15 128.2(8) . . ?
C16 C15 C14 114.7(9) . . ?
C20 C15 C14 125.4(8) . . ?
C20 C15 C16 119.9(9) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(10) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.5(9) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(9) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 121.0(9) . . ?
O4 C19 C18 125.3(8) . . ?
O4 C19 C20 113.7(8) . . ?
C15 C20 C19 118.5(8) . . ?
O3 C20 C15 122.8(8) . . ?
O3 C20 C19 118.7(8) . . ?
C8 N1 C9 115.9(7) . . ?
C8 N1 Zn1 125.7(6) . . ?
C9 N1 Zn1 117.8(6) . . ?
C13 N2 Zn1 119.2(6) . . ?
C14 N2 C13 116.1(8) . . ?
C14 N2 Zn1 124.0(6) . . ?
C2 O1 C1 117.0(7) . . ?
C4A O1A C1A 109.4(13) . . ?
C4B O1A C1A 109.4(13) . . ?
C7 O2 Zn1 129.1(5) . . ?
C7 O2 Zn2 126.8(5) . . ?
Zn2 O2 Zn1 104.0(3) . . ?
C20 O3 Zn1 128.3(5) . . ?
C20 O3 Zn2 127.5(5) . . ?
Zn2 O3 Zn1 103.9(2) . . ?
C19 O4 C21 117.0(8) . . ?
C22A O5 Zn2 123.3(5) . . ?
C25A O5 Zn2 123.1(6) . . ?
C25A O5 C22A 111.2(8) . . ?
C22B O5 Zn2 123.3(5) . . ?
C25B O5 Zn2 123.1(6) . . ?
C25B O5 C22B 111.2(8) . . ?
N1 Zn1 N2 93.9(3) . . ?
N1 Zn1 O2 86.8(2) . . ?
N1 Zn1 I1 101.1(2) . . ?
N2 Zn1 I1 104.0(2) . . ?
O2 Zn1 N2 142.2(3) . . ?
O2 Zn1 I1 112.99(18) . . ?
O3 Zn1 N1 150.0(3) . . ?
O3 Zn1 N2 87.8(3) . . ?
O3 Zn1 O2 74.1(2) . . ?
O3 Zn1 I1 107.59(19) . . ?
O2 Zn2 O3 77.3(2) . . ?
O2 Zn2 O5 104.1(3) . . ?
O2 Zn2 I2 125.08(18) . . ?
O3 Zn2 O5 105.4(3) . . ?
O3 Zn2 I2 117.87(18) . . ?
O5 Zn2 I2 118.94(18) . . ?
C1A C2A H2AA 109.8 . . ?
C1A C2A H2AB 109.8 . . ?
C1A C2A C3A 109.4(16) . . ?
H2AA C2A H2AB 108.2 . . ?
C3A C2A H2AA 109.8 . . ?
C3A C2A H2AB 109.8 . . ?
C2A C3A H3AA 112.0 . . ?
C2A C3A H3AB 112.0 . . ?
C2A C3A C4A 98.8(19) . . ?
H3AA C3A H3AB 109.7 . . ?
C4A C3A H3AA 112.0 . . ?
C4A C3A H3AB 112.0 . . ?
O1A C4A C3A 110(2) . . ?
O1A C4A H4AA 109.7 . . ?
O1A C4A H4AB 109.7 . . ?
C3A C4A H4AA 109.7 . . ?
C3A C4A H4AB 109.7 . . ?
H4AA C4A H4AB 108.2 . . ?
C1A C2B H2BA 112.5 . . ?
C1A C2B H2BB 112.5 . . ?
C1A C2B C3B 96.4(15) . . ?
H2BA C2B H2BB 110.0 . . ?
C3B C2B H2BA 112.5 . . ?
C3B C2B H2BB 112.5 . . ?
C2B C3B H3BA 112.3 . . ?
C2B C3B H3BB 112.3 . . ?
C2B C3B C4B 97.1(16) . . ?
H3BA C3B H3BB 109.9 . . ?
C4B C3B H3BA 112.3 . . ?
C4B C3B H3BB 112.3 . . ?
O1A C4B C3B 104.2(16) . . ?
O1A C4B H4BA 110.9 . . ?
O1A C4B H4BB 110.9 . . ?
C3B C4B H4BA 110.9 . . ?
C3B C4B H4BB 110.9 . . ?
H4BA C4B H4BB 108.9 . . ?
C1C O1C C4C 108.7(12) . . ?
O1C C1C H1CA 109.6 . . ?
O1C C1C H1CB 109.6 . . ?
O1C C1C C2C 110.4(14) . . ?
H1CA C1C H1CB 108.1 . . ?
C2C C1C H1CA 109.6 . . ?
C2C C1C H1CB 109.6 . . ?
C1C C2C H2CA 111.0 . . ?
C1C C2C H2CB 111.0 . . ?
C1C C2C C3C 103.8(13) . . ?
H2CA C2C H2CB 109.0 . . ?
C3C C2C H2CA 111.0 . . ?
C3C C2C H2CB 111.0 . . ?
C2C C3C H3CA 111.0 . . ?
C2C C3C H3CB 111.0 . . ?
H3CA C3C H3CB 109.0 . . ?
C4C C3C C2C 103.6(13) . . ?
C4C C3C H3CA 111.0 . . ?
C4C C3C H3CB 111.0 . . ?
O1C C4C C3C 108.9(15) . . ?
O1C C4C H4CA 109.9 . . ?
O1C C4C H4CB 109.9 . . ?
C3C C4C H4CA 109.9 . . ?
C3C C4C H4CB 109.9 . . ?
H4CA C4C H4CB 108.3 . . ?
C4D O1D C1D 101(3) . . ?
O1D C1D H1DA 110.2 . . ?
O1D C1D H1DB 110.2 . . ?
O1D C1D C2D 107.4(19) . . ?
H1DA C1D H1DB 108.5 . . ?
C2D C1D H1DA 110.2 . . ?
C2D C1D H1DB 110.2 . . ?
C1D C2D H2DA 111.3 . . ?
C1D C2D H2DB 111.3 . . ?
C1D C2D C3D 102.1(16) . . ?
H2DA C2D H2DB 109.2 . . ?
C3D C2D H2DA 111.3 . . ?
C3D C2D H2DB 111.3 . . ?
C2D C3D H3DA 111.2 . . ?
C2D C3D H3DB 111.2 . . ?
H3DA C3D H3DB 109.1 . . ?
C4D C3D C2D 102.7(15) . . ?
C4D C3D H3DA 111.2 . . ?
C4D C3D H3DB 111.2 . . ?
O1D C4D C3D 108.2(17) . . ?
O1D C4D H4DA 110.1 . . ?
O1D C4D H4DB 110.1 . . ?
C3D C4D H4DA 110.1 . . ?
C3D C4D H4DB 110.1 . . ?
H4DA C4D H4DB 108.4 . . ?
O5 C22A H22A 110.9 . . ?
O5 C22A H22B 110.9 . . ?
O5 C22A C23A 104.4(10) . . ?
H22A C22A H22B 108.9 . . ?
C23A C22A H22A 110.9 . . ?
C23A C22A H22B 110.9 . . ?
C22A C23A H23A 111.0 . . ?
C22A C23A H23B 111.0 . . ?
H23A C23A H23B 109.0 . . ?
C24A C23A C22A 103.6(13) . . ?
C24A C23A H23A 111.0 . . ?
C24A C23A H23B 111.0 . . ?
C23A C24A H24A 111.0 . . ?
C23A C24A H24B 111.0 . . ?
C23A C24A C25A 103.8(13) . . ?
H24A C24A H24B 109.0 . . ?
C25A C24A H24A 111.0 . . ?
C25A C24A H24B 111.0 . . ?
O5 C25A C24A 104.2(10) . . ?
O5 C25A H25A 110.9 . . ?
O5 C25A H25B 110.9 . . ?
C24A C25A H25A 110.9 . . ?
C24A C25A H25B 110.9 . . ?
H25A C25A H25B 108.9 . . ?
O5 C22B H22C 111.7 . . ?
O5 C22B H22D 111.7 . . ?
O5 C22B C23B 100.2(18) . . ?
H22C C22B H22D 109.5 . . ?
C23B C22B H22C 111.7 . . ?
C23B C22B H22D 111.7 . . ?
C22B C23B H23C 111.9 . . ?
C22B C23B H23D 111.9 . . ?
C22B C23B C24B 100(3) . . ?
H23C C23B H23D 109.6 . . ?
C24B C23B H23C 111.9 . . ?
C24B C23B H23D 111.9 . . ?
C23B C24B H24C 112.1 . . ?
C23B C24B H24D 112.1 . . ?
H24C C24B H24D 109.7 . . ?
C25B C24B C23B 99(3) . . ?
C25B C24B H24C 112.1 . . ?
C25B C24B H24D 112.1 . . ?
O5 C25B C24B 101.7(18) . . ?
O5 C25B H25C 111.4 . . ?
O5 C25B H25D 111.4 . . ?
C24B C25B H25C 111.4 . . ?
C24B C25B H25D 111.4 . . ?
H25C C25B H25D 109.3 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

