# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
# 
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data_NKM-102
_database_code_depnum_ccdc_archive 'CCDC 2090957'
loop_
_audit_author_name
_audit_author_address
'Yang Qiao'
;Nankai University
China
;
_audit_update_record             
;
2021-07-29 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_audit_creation_date             2021-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C116 H96 Cd5 N6 O30'
_chemical_formula_sum            'C116 H96 Cd5 N6 O30'
_chemical_formula_weight         2523.80
_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'
Cd Cd 0.1185 4.6533 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9895(3)
_cell_length_b                   11.5404(3)
_cell_length_c                   33.0283(7)
_cell_angle_alpha                95.255(2)
_cell_angle_beta                 96.857(2)
_cell_angle_gamma                102.441(2)
_cell_volume                     3297.64(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9278
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.1790
_cell_measurement_theta_min      4.3240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       quadrilateral
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            26545
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.936
_diffrn_reflns_theta_min         4.020
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  38.00   0.50    1.21    --    0.00  82.00  30.00  140
  2  ω    -23.00  89.00   0.50    1.21    --    0.00  19.00  30.00  224
  3  ω    -36.00  33.00   0.50    1.21    --    0.00 -82.00-120.00  138
  4  ω     20.00 132.00   0.50    4.85    --  101.60 -82.00  30.00  224
  5  ω     66.00 135.00   0.50    4.85    --  101.60 -82.00-180.00  138
  6  ω     12.00 122.00   0.50    4.85    --  101.60 -57.00  30.00  220
  7  ω     85.00 191.00   0.50    4.85    --  101.60  82.00 -30.00  212
  8  ω     75.00 187.00   0.50    4.85    --  101.60  19.00 -60.00  224
  9  ω     52.00 117.00   0.50    4.85    --  101.60 -82.00 -60.00  130
 10  ω     21.00  64.00   0.50    4.85    --  101.60 -82.00-180.00   86
 11  ω    102.00 191.00   0.50    4.85    --  101.60  19.00 -30.00  178
 12  ω     15.00 119.00   0.50    4.85    --  101.60 -38.00-180.00  208
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_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                11600
_reflns_number_total             12920
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.521
_refine_diff_density_min         -2.167
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         12920
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.047
_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)+(0.0822P)²+17.6077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1748
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O15-H15
 0.85 with sigma of 0.01
 C56-H15
 1.853202 with sigma of 0.02
 Cd2-H15
 2.95719 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C39: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C32 \\sim C33: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Fixed Sof: C36(0.5) H36(0.5) C34(0.5) H34(0.5) C33(0.5) H33(0.5) C37(0.5)
 H37(0.5) C3AA(0.5) H3AA(0.5) C41(0.5) H41(0.5) C43(0.5) H43(0.5) C44(0.5)
 H44(0.5) C40(0.5) H40(0.5) C2AA(0.5) H2AA(0.5) C1AA(0.5) C0AA(0.5) H1AA(0.5)
 H0AA(0.5) C8AA(0.5) H8AA(0.5) C6AA(0.5) H6AA(0.5) C2BA(0.5) H2BA(0.5)
 C7AA(0.5) H7AA(0.5)
5.a Rotating group:
 O14(H14A,H14B), O13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C27(H27), C4(H4), C50(H50), C20(H20), C23(H23), C13(H13),
 C52(H52), C30(H30), C29(H29), C49(H49), C6(H6), C11(H11), C22(H22), C14(H14),
 C51(H51), C10(H10), C47(H47), C19(H19), C54(H54), C26(H26), C46(H46), C55(H55),
  C36(H36), C34(H34), C33(H33), C37(H37), C3AA(H3AA), C41(H41), C43(H43),
 C44(H44), C40(H40), C2AA(H2AA), C8AA(H8AA), C7AA(H7AA)
5.c Fitted hexagon refined as free rotating group:
 C36(C35,C34,C33,C32,C37), C41(C42,C43,C44,C39,C40)
5.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Cd3 Cd 1.500000 1.500000 1.000000 0.02110(13) Uani 1 2 d S T P . .
Cd2 Cd 0.13057(4) 1.19721(3) 0.73602(2) 0.02520(11) Uani 1 1 d D . . . .
Cd1 Cd 0.42656(5) 0.17649(4) 0.67667(2) 0.03701(13) Uani 1 1 d . . . . .
O12 O 1.2387(5) 1.2556(4) 1.01602(12) 0.0326(9) Uani 1 1 d . . . . .
O9 O 1.5363(5) 0.7473(4) 0.93040(12) 0.0327(9) Uani 1 1 d . . . . .
O11 O 1.2899(5) 1.3732(4) 0.96675(13) 0.0348(10) Uani 1 1 d . . . . .
O10 O 1.3858(5) 0.6382(4) 0.96811(13) 0.0368(10) Uani 1 1 d . . . . .
O5 O 0.3304(5) 1.0803(4) 0.73099(12) 0.0341(9) Uani 1 1 d . . . . .
O1 O -0.0359(5) 1.2644(4) 0.68368(13) 0.0398(10) Uani 1 1 d . . . . .
O6 O 0.2576(6) 1.1274(5) 0.79051(14) 0.0460(12) Uani 1 1 d . . . . .
N1 N 0.0059(5) 1.2806(4) 0.78293(14) 0.0259(9) Uani 1 1 d . . . . .
O7 O 0.5203(5) 0.3399(4) 0.72091(16) 0.0477(12) Uani 1 1 d . . . . .
N2 N -0.3738(6) 1.4510(4) 0.94605(13) 0.0265(10) Uani 1 1 d . . . . .
O8 O 0.3223(6) 0.3707(4) 0.75208(15) 0.0455(12) Uani 1 1 d . . . . .
O2 O 0.1785(6) 1.2185(5) 0.66797(14) 0.0433(11) Uani 1 1 d . . . . .
O14 O 0.6617(5) 0.1263(5) 0.68432(15) 0.0466(11) Uani 1 1 d . . . . .
H14A H 0.716681 0.154412 0.665769 0.070 Uiso 1 1 d GR . . . .
H14B H 0.649855 0.049039 0.679005 0.070 Uiso 1 1 d GR . . . .
O15 O -0.0394(6) 1.0158(4) 0.71843(18) 0.0529(13) Uani 1 1 d D . . . .
H15 H -0.126(5) 0.985(4) 0.725(2) 0.079 Uiso 1 1 d DR . . . .
C2 C 0.4687(6) 1.0339(5) 0.79121(17) 0.0266(11) Uani 1 1 d . . . . .
C18 C 1.2678(6) 0.7250(5) 0.91495(16) 0.0241(11) Uani 1 1 d . . . . .
C21 C 1.0060(7) 0.7754(5) 0.87173(16) 0.0258(11) Uani 1 1 d . . . . .
C15 C 0.8382(6) 0.9133(5) 0.85618(17) 0.0260(11) Uani 1 1 d . . . . .
C3 C 0.4926(7) 1.0450(5) 0.83422(18) 0.0290(12) Uani 1 1 d . . . . .
H3 H 0.427222 1.078554 0.848979 0.035 Uiso 1 1 calc R . . . .
C7 C 0.5663(7) 0.9826(5) 0.77001(17) 0.0309(12) Uani 1 1 d . . . . .
H7 H 0.553278 0.976297 0.741471 0.037 Uiso 1 1 calc R . . . .
C28 C 0.7579(7) 0.7012(5) 0.82213(17) 0.0275(11) Uani 1 1 d . . . . .
C27 C 0.6010(7) 0.6735(5) 0.82399(18) 0.0322(13) Uani 1 1 d . . . . .
H27 H 0.560116 0.720584 0.842042 0.039 Uiso 1 1 calc R . . . .
C53 C -0.2247(7) 1.3845(5) 0.88157(17) 0.0283(12) Uani 1 1 d . . . . .
C12 C 0.9389(6) 1.0067(5) 0.88830(17) 0.0259(11) Uani 1 1 d . . . . .
C5 C 0.7083(6) 0.9524(5) 0.83333(17) 0.0256(11) Uani 1 1 d . . . . .
C16 C 0.8653(7) 0.8034(5) 0.84955(17) 0.0298(12) Uani 1 1 d . . . . .
C17 C 1.4037(6) 0.7005(5) 0.94001(16) 0.0247(11) Uani 1 1 d . . . . .
C4 C 0.6112(7) 1.0071(5) 0.85469(17) 0.0295(12) Uani 1 1 d . . . . .
H4 H 0.627652 1.017728 0.883261 0.035 Uiso 1 1 calc R . . . .
C48 C -0.1433(6) 1.3512(5) 0.84701(16) 0.0253(11) Uani 1 1 d . . . . .
C50 C 0.0856(7) 1.3498(6) 0.81656(18) 0.0340(13) Uani 1 1 d . . . . .
H50 H 0.192127 1.372839 0.818391 0.041 Uiso 1 1 calc R . . . .
C20 C 0.9922(7) 0.7024(5) 0.90335(19) 0.0331(13) Uani 1 1 d . . . . .
H20 H 0.895384 0.670291 0.910010 0.040 Uiso 1 1 calc R . . . .
C9 C 1.1222(7) 1.1839(5) 0.94731(17) 0.0278(12) Uani 1 1 d . . . . .
C23 C 1.2803(7) 0.7949(5) 0.88316(18) 0.0319(12) Uani 1 1 d . . . . .
H23 H 1.376690 0.825047 0.875852 0.038 Uiso 1 1 calc R . . . .
C13 C 0.9243(7) 1.0037(5) 0.92955(18) 0.0309(12) Uani 1 1 d . . . . .
H13 H 0.853256 0.941927 0.937557 0.037 Uiso 1 1 calc R . . . .
C1 C 0.3455(7) 1.0830(5) 0.76968(19) 0.0321(13) Uani 1 1 d . . . . .
C25 C 0.5625(7) 0.5046(5) 0.77173(18) 0.0305(12) Uani 1 1 d . . . . .
C52 C -0.3719(7) 1.4024(6) 0.87433(18) 0.0334(13) Uani 1 1 d . . . . .
H52 H -0.422977 1.393022 0.847620 0.040 Uiso 1 1 calc R . . . .
C30 C 0.7207(8) 0.5326(5) 0.7696(2) 0.0365(14) Uani 1 1 d . . . . .
H30 H 0.761084 0.486741 0.751025 0.044 Uiso 1 1 calc R . . . .
C29 C 0.8175(7) 0.6284(5) 0.79504(19) 0.0318(12) Uani 1 1 d . . . . .
H29 H 0.922825 0.644510 0.794101 0.038 Uiso 1 1 calc R . . . .
C49 C 0.0153(7) 1.3888(5) 0.84915(18) 0.0338(13) Uani 1 1 d . . . . .
H49 H 0.073545 1.439013 0.871782 0.041 Uiso 1 1 calc R . . . .
C6 C 0.6826(7) 0.9406(5) 0.79046(17) 0.0294(12) Uani 1 1 d . . . . .
H6 H 0.744788 0.903852 0.775542 0.035 Uiso 1 1 calc R . . . .
C31 C 0.0602(7) 1.2607(5) 0.65949(18) 0.0323(13) Uani 1 1 d . . . . .
C11 C 1.0462(7) 1.0988(5) 0.87664(18) 0.0328(13) Uani 1 1 d . . . . .
H11 H 1.057576 1.101444 0.849094 0.039 Uiso 1 1 calc R . . . .
C22 C 1.1507(7) 0.8206(5) 0.86203(19) 0.0334(13) Uani 1 1 d . . . . .
H22 H 1.161517 0.868923 0.841034 0.040 Uiso 1 1 calc R . . . .
C14 C 1.0146(7) 1.0920(5) 0.95882(17) 0.0299(12) Uani 1 1 d . . . . .
H14 H 1.003292 1.089871 0.986382 0.036 Uiso 1 1 calc R . . . .
C51 C -0.4428(7) 1.4345(5) 0.90714(17) 0.0307(12) Uani 1 1 d . . . . .
H51 H -0.542721 1.445078 0.901928 0.037 Uiso 1 1 calc R . . . .
C8 C 1.2254(6) 1.2783(5) 0.97939(17) 0.0270(11) Uani 1 1 d . . . . .
C10 C 1.1372(7) 1.1877(5) 0.90661(18) 0.0316(13) Uani 1 1 d . . . . .
H10 H 1.208376 1.249830 0.898833 0.038 Uiso 1 1 calc R . . . .
C47 C -0.2265(7) 1.2803(5) 0.81200(19) 0.0323(12) Uani 1 1 d . . . . .
H47 H -0.333059 1.255432 0.809412 0.039 Uiso 1 1 calc R . . . .
C19 C 1.1199(7) 0.6781(5) 0.92449(19) 0.0317(12) Uani 1 1 d . . . . .
H19 H 1.108937 0.629874 0.945505 0.038 Uiso 1 1 calc R . . . .
C54 C -0.1539(8) 1.3998(6) 0.92197(18) 0.0359(13) Uani 1 1 d . . . . .
H54 H -0.055258 1.387419 0.928160 0.043 Uiso 1 1 calc R . . . .
C26 C 0.5041(7) 0.5757(5) 0.7990(2) 0.0342(13) Uani 1 1 d . . . . .
H26 H 0.399188 0.558041 0.800676 0.041 Uiso 1 1 calc R . . . .
O3 O 0.3223(8) 0.0090(6) 0.6355(2) 0.087(2) Uani 1 1 d . . . . .
C46 C -0.1480(6) 1.2476(5) 0.78119(17) 0.0279(11) Uani 1 1 d . . . . .
H46 H -0.204505 1.199915 0.757811 0.033 Uiso 1 1 calc R . . . .
C24 C 0.4591(8) 0.3964(6) 0.74569(19) 0.0362(14) Uani 1 1 d . . . . .
C55 C -0.2324(7) 1.4336(5) 0.95291(17) 0.0300(12) Uani 1 1 d . . . . .
H55 H -0.183490 1.444790 0.979888 0.036 Uiso 1 1 calc R . . . .
C38 C -0.0261(10) 1.4433(6) 0.50268(18) 0.0446(17) Uani 1 1 d . . . . .
O13 O 0.4988(10) 0.2776(11) 0.6238(3) 0.123(4) Uani 1 1 d . . . . .
H13A H 0.542430 0.366493 0.623968 0.184 Uiso 1 1 d GR . . . .
H13B H 0.495277 0.244372 0.594009 0.184 Uiso 1 1 d GR . . . .
C36 C 0.0848(9) 1.3095(6) 0.54791(15) 0.040(3) Uani 0.5 1 d . U . A 1
H36 H 0.127807 1.280943 0.525897 0.048 Uiso 0.5 1 calc R . . A 1
C35 C 0.0011(7) 1.3968(5) 0.54333(12) 0.0382(15) Uani 1 1 d G U . . .
C34 C -0.0632(9) 1.4395(6) 0.57624(17) 0.044(3) Uani 0.5 1 d G U . A 1
H34 H -0.119227 1.497915 0.573174 0.052 Uiso 0.5 1 calc R . . A 1
C33 C -0.0438(9) 1.3948(6) 0.61371(15) 0.038(3) Uani 0.5 1 d G U . A 1
H33 H -0.086841 1.423391 0.635725 0.046 Uiso 0.5 1 calc R . . A 1
C32 C 0.0399(7) 1.3075(5) 0.61829(12) 0.0348(13) Uani 1 1 d G U . . .
C37 C 0.1042(9) 1.2648(6) 0.58539(17) 0.042(3) Uani 0.5 1 d G U . A 1
H37 H 0.160194 1.206417 0.588450 0.051 Uiso 0.5 1 calc R . . A 1
C45 C 0.3908(10) -0.0618(7) 0.6215(3) 0.0542(19) Uani 1 1 d . . . . .
O4 O 0.5229(10) -0.0652(8) 0.6330(4) 0.127(4) Uani 1 1 d . . . . .
C3AA C -0.186(2) 1.1442(12) 0.4364(5) 0.054(4) Uani 0.5 1 d . . . B 1
H3AA H -0.166289 1.068036 0.435291 0.065 Uiso 0.5 1 calc R . . B 1
C41 C -0.3463(8) 1.1972(8) 0.4457(3) 0.082(5) Uani 0.5 1 d . U . B 2
H41 H -0.443957 1.157868 0.449921 0.099 Uiso 0.5 1 calc R . . B 2
C42 C -0.2880(9) 1.1647(5) 0.41035(19) 0.0535(19) Uani 1 1 d G U . . .
C43 C -0.1420(9) 1.2235(7) 0.4041(2) 0.062(4) Uani 0.5 1 d G U . B 2
H43 H -0.102947 1.201715 0.380421 0.074 Uiso 0.5 1 calc R . . B 2
C44 C -0.0543(8) 1.3148(7) 0.4332(2) 0.059(4) Uani 0.5 1 d G U . B 2
H44 H 0.043334 1.354153 0.429019 0.070 Uiso 0.5 1 calc R . . B 2
C39 C -0.1127(9) 1.3473(5) 0.46859(17) 0.054(2) Uani 1 1 d G U . . .
C40 C -0.2586(10) 1.2885(8) 0.4748(2) 0.077(5) Uani 0.5 1 d G U . B 2
H40 H -0.297674 1.310309 0.498520 0.093 Uiso 0.5 1 calc R . . B 2
C2AA C -0.099(2) 1.2354(12) 0.4674(4) 0.058(5) Uani 0.5 1 d . . . B 1
H2AA H -0.030401 1.215615 0.487495 0.070 Uiso 0.5 1 calc R . . B 1
C1AA C -0.2583(18) 1.3653(13) 0.4438(4) 0.047(3) Uani 0.5 1 d . . . B 1
C0AA C -0.3430(18) 1.2718(13) 0.4141(4) 0.047(3) Uani 0.5 1 d . . . B 1
H1AA H -0.278(19) 1.464(15) 0.446(5) 0.056 Uiso 0.5 1 d R . . C 1
H0AA H -0.43(2) 1.283(15) 0.393(5) 0.056 Uiso 0.5 1 d R . . D 1
C8AA C 0.1562(17) 1.3607(15) 0.6005(4) 0.049(4) Uani 0.5 1 d . . . A 2
H8AA H 0.256442 1.367262 0.613022 0.059 Uiso 0.5 1 calc R . . A 2
C6AA C -0.114(2) 1.3020(16) 0.6018(5) 0.052(4) Uani 0.5 1 d . . . A 2
H6AA H -0.19(2) 1.293(16) 0.619(6) 0.062 Uiso 0.5 1 d R . . E 2
C2BA C -0.1388(19) 1.3454(17) 0.5632(5) 0.053(4) Uani 0.5 1 d . . . A 2
H2BA H -0.23(2) 1.350(16) 0.549(6) 0.064 Uiso 0.5 1 d R . . F 2
C7AA C 0.1325(17) 1.4063(15) 0.5641(4) 0.046(3) Uani 0.5 1 d . . . A 2
H7AA H 0.218281 1.446970 0.553904 0.056 Uiso 0.5 1 calc R . . A 2
C56 C -0.027(4) 0.929(5) 0.6845(7) 0.37(3) Uani 1 1 d D . . . .
H56A H -0.005959 0.968612 0.660917 0.551 Uiso 1 1 calc GR . . . .
H56B H -0.122020 0.869292 0.677869 0.551 Uiso 1 1 calc GR . . . .
H56C H 0.055111 0.890594 0.692630 0.551 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
Cd3 O11 2.221(4) 2_887 ?
Cd3 O11 2.221(4) . ?
Cd3 O10 2.337(4) 2_877 ?
Cd3 O10 2.337(4) 1_565 ?
Cd3 N2 2.314(5) 2_687 ?
Cd3 N2 2.314(5) 1_755 ?
Cd2 O5 2.479(4) . ?
Cd2 O1 2.441(4) . ?
Cd2 O6 2.316(4) . ?
Cd2 N1 2.278(4) . ?
Cd2 O8 2.316(4) 1_565 ?
Cd2 O2 2.363(4) . ?
Cd2 O15 2.289(5) . ?
Cd2 C1 2.749(6) . ?
Cd2 C31 2.736(6) . ?
Cd1 O5 2.349(4) 1_545 ?
Cd1 O7 2.218(4) . ?
Cd1 O2 2.372(5) 1_545 ?
Cd1 O14 2.301(5) . ?
Cd1 O3 2.213(6) . ?
Cd1 O13 2.270(8) . ?
O12 C8 1.258(7) . ?
O9 C17 1.287(7) . ?
O11 C8 1.256(7) . ?
O10 C17 1.230(7) . ?
O5 C1 1.266(7) . ?
O1 C31 1.249(8) . ?
O6 C1 1.265(8) . ?
N1 C50 1.336(7) . ?
N1 C46 1.347(7) . ?
O7 C24 1.250(8) . ?
N2 C51 1.337(7) . ?
N2 C55 1.325(8) . ?
O8 C24 1.250(8) . ?
O2 C31 1.274(8) . ?
O14 H14A 0.8743 . ?
O14 H14B 0.8737 . ?
O15 H15 0.852(10) . ?
O15 C56 1.47(3) . ?
C2 C3 1.401(8) . ?
C2 C7 1.381(9) . ?
C2 C1 1.486(8) . ?
C18 C17 1.486(7) . ?
C18 C23 1.382(8) . ?
C18 C19 1.407(8) . ?
C21 C16 1.497(8) . ?
C21 C20 1.401(8) . ?
C21 C22 1.380(9) . ?
C15 C12 1.499(7) . ?
C15 C5 1.488(7) . ?
C15 C16 1.346(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.376(8) . ?
C28 C27 1.387(9) . ?
C28 C16 1.500(7) . ?
C28 C29 1.401(8) . ?
C27 H27 0.9300 . ?
C27 C26 1.396(8) . ?
C53 C48 1.492(8) . ?
C53 C52 1.379(9) . ?
C53 C54 1.386(8) . ?
C12 C13 1.387(8) . ?
C12 C11 1.390(8) . ?
C5 C4 1.400(8) . ?
C5 C6 1.396(8) . ?
C4 H4 0.9300 . ?
C48 C49 1.389(9) . ?
C48 C47 1.386(8) . ?
C50 H50 0.9300 . ?
C50 C49 1.399(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.366(8) . ?
C9 C14 1.387(8) . ?
C9 C8 1.512(7) . ?
C9 C10 1.370(8) . ?
C23 H23 0.9300 . ?
C23 C22 1.387(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(8) . ?
C25 C30 1.400(9) . ?
C25 C26 1.388(9) . ?
C25 C24 1.508(8) . ?
C52 H52 0.9300 . ?
C52 C51 1.382(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.388(8) . ?
C29 H29 0.9300 . ?
C49 H49 0.9300 . ?
C6 H6 0.9300 . ?
C31 C32 1.515(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.400(8) . ?
C22 H22 0.9300 . ?
C14 H14 0.9300 . ?
C51 H51 0.9300 . ?
C10 H10 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.376(8) . ?
C19 H19 0.9300 . ?
C54 H54 0.9300 . ?
C54 C55 1.383(8) . ?
C26 H26 0.9300 . ?
O3 C45 1.214(10) . ?
C46 H46 0.9300 . ?
C55 H55 0.9300 . ?
C38 C38 1.326(14) 2_586 ?
C38 C35 1.504(7) . ?
C38 C39 1.514(7) . ?
O13 H13A 1.0151 . ?
O13 H13B 1.0166 . ?
C36 H36 0.9300 . ?
C36 C35 1.3900 . ?
C36 C37 1.3900 . ?
C35 C34 1.3900 . ?
C35 C2BA 1.521(18) . ?
C35 C7AA 1.271(15) . ?
C34 H34 0.9300 . ?
C34 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C32 1.3900 . ?
C32 C37 1.3900 . ?
C32 C8AA 1.324(17) . ?
C32 C6AA 1.410(17) . ?
C37 H37 0.9300 . ?
C45 O4 1.213(11) . ?
C45 C42 1.56(7) 2_566 ?
C3AA H3AA 0.9300 . ?
C3AA C42 1.258(16) . ?
C3AA C2AA 1.423(18) . ?
C41 H41 0.9300 . ?
C41 C42 1.3900 . ?
C41 C40 1.3900 . ?
C42 C43 1.3900 . ?
C42 C0AA 1.428(17) . ?
C43 H43 0.9300 . ?
C43 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C39 1.3900 . ?
C39 C40 1.3900 . ?
C39 C2AA 1.321(15) . ?
C39 C1AA 1.523(17) . ?
C40 H40 0.9300 . ?
C2AA H2AA 0.9300 . ?
C1AA C0AA 1.406(18) . ?
C1AA H1AA 1.19(17) . ?
C0AA H0AA 1.02(17) . ?
C8AA H8AA 0.9300 . ?
C8AA C7AA 1.37(2) . ?
C6AA H6AA 0.94(19) . ?
C6AA C2BA 1.42(2) . ?
C2BA H2BA 0.91(19) . ?
C7AA H7AA 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

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
O11 Cd3 O11 180.0 2_887 . ?
O11 Cd3 O10 81.88(16) . 1_565 ?
O11 Cd3 O10 98.12(17) . 2_877 ?
O11 Cd3 O10 98.12(17) 2_887 1_565 ?
O11 Cd3 O10 81.88(16) 2_887 2_877 ?
O11 Cd3 N2 87.55(17) 2_887 2_687 ?
O11 Cd3 N2 87.55(17) . 1_755 ?
O11 Cd3 N2 92.45(17) 2_887 1_755 ?
O11 Cd3 N2 92.45(17) . 2_687 ?
O10 Cd3 O10 180.00(19) 1_565 2_877 ?
N2 Cd3 O10 96.10(16) 2_687 2_877 ?
N2 Cd3 O10 83.90(16) 2_687 1_565 ?
N2 Cd3 O10 96.10(16) 1_755 1_565 ?
N2 Cd3 O10 83.90(16) 1_755 2_877 ?
N2 Cd3 N2 180.0 2_687 1_755 ?
O5 Cd2 C1 27.40(16) . . ?
O5 Cd2 C31 106.66(16) . . ?
O1 Cd2 O5 131.91(14) . . ?
O1 Cd2 C1 159.21(17) . . ?
O1 Cd2 C31 27.17(17) . . ?
O6 Cd2 O5 54.56(15) . . ?
O6 Cd2 O1 171.72(18) . . ?
O6 Cd2 O2 132.95(17) . . ?
O6 Cd2 C1 27.23(18) . . ?
O6 Cd2 C31 160.69(19) . . ?
N1 Cd2 O5 141.41(15) . . ?
N1 Cd2 O1 86.60(16) . . ?
N1 Cd2 O6 86.88(17) . . ?
N1 Cd2 O8 86.02(17) . 1_565 ?
N1 Cd2 O2 137.62(17) . . ?
N1 Cd2 O15 99.3(2) . . ?
N1 Cd2 C1 114.02(18) . . ?
N1 Cd2 C31 111.62(18) . . ?
O8 Cd2 O5 89.51(16) 1_565 . ?
O8 Cd2 O1 98.70(18) 1_565 . ?
O8 Cd2 O6 85.93(19) 1_565 . ?
O8 Cd2 O2 83.71(18) 1_565 . ?
O8 Cd2 C1 85.99(18) 1_565 . ?
O8 Cd2 C31 89.77(18) 1_565 . ?
O2 Cd2 O5 79.55(15) . . ?
O2 Cd2 O1 54.80(15) . . ?
O2 Cd2 C1 106.13(18) . . ?
O2 Cd2 C31 27.73(18) . . ?
O15 Cd2 O5 84.62(18) . . ?
O15 Cd2 O1 84.48(19) . . ?
O15 Cd2 O6 91.5(2) . . ?
O15 Cd2 O8 174.0(2) . 1_565 ?
O15 Cd2 O2 94.1(2) . . ?
O15 Cd2 C1 89.29(19) . . ?
O15 Cd2 C31 90.9(2) . . ?
C31 Cd2 C1 133.70(19) . . ?
O5 Cd1 O2 82.05(15) 1_545 1_545 ?
O7 Cd1 O5 88.22(17) . 1_545 ?
O7 Cd1 O2 91.80(18) . 1_545 ?
O7 Cd1 O14 90.62(18) . . ?
O7 Cd1 O13 90.8(3) . . ?
O14 Cd1 O5 96.80(17) . 1_545 ?
O14 Cd1 O2 177.29(18) . 1_545 ?
O3 Cd1 O5 88.1(3) . 1_545 ?
O3 Cd1 O7 176.1(3) . . ?
O3 Cd1 O2 86.4(2) . 1_545 ?
O3 Cd1 O14 91.1(2) . . ?
O3 Cd1 O13 92.7(4) . . ?
O13 Cd1 O5 174.3(3) . 1_545 ?
O13 Cd1 O2 92.4(3) . 1_545 ?
O13 Cd1 O14 88.8(3) . . ?
C8 O11 Cd3 124.4(4) . . ?
C17 O10 Cd3 139.2(4) . 1_545 ?
Cd1 O5 Cd2 93.68(13) 1_565 . ?
C1 O5 Cd2 88.3(4) . . ?
C1 O5 Cd1 144.0(4) . 1_565 ?
C31 O1 Cd2 89.7(4) . . ?
C1 O6 Cd2 95.8(4) . . ?
C50 N1 Cd2 120.3(4) . . ?
C50 N1 C46 117.5(5) . . ?
C46 N1 Cd2 121.4(4) . . ?
C24 O7 Cd1 131.9(4) . . ?
C51 N2 Cd3 121.3(4) . 1_355 ?
C55 N2 Cd3 120.9(4) . 1_355 ?
C55 N2 C51 117.7(5) . . ?
C24 O8 Cd2 132.4(4) . 1_545 ?
Cd2 O2 Cd1 96.15(15) . 1_565 ?
C31 O2 Cd2 92.6(4) . . ?
C31 O2 Cd1 167.1(4) . 1_565 ?
Cd1 O14 H14A 110.8 . . ?
Cd1 O14 H14B 110.3 . . ?
H14A O14 H14B 103.2 . . ?
Cd2 O15 H15 134(2) . . ?
C56 O15 Cd2 123.3(18) . . ?
C56 O15 H15 102(3) . . ?
C3 C2 C1 119.7(5) . . ?
C7 C2 C3 118.5(5) . . ?
C7 C2 C1 121.7(5) . . ?
C23 C18 C17 122.7(5) . . ?
C23 C18 C19 118.2(5) . . ?
C19 C18 C17 119.0(5) . . ?
C20 C21 C16 119.8(5) . . ?
C22 C21 C16 121.6(5) . . ?
C22 C21 C20 118.7(5) . . ?
C5 C15 C12 114.6(5) . . ?
C16 C15 C12 121.3(5) . . ?
C16 C15 C5 124.0(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C27 C28 C16 121.7(5) . . ?
C27 C28 C29 118.8(5) . . ?
C29 C28 C16 119.5(5) . . ?
C28 C27 H27 119.7 . . ?
C28 C27 C26 120.6(6) . . ?
C26 C27 H27 119.7 . . ?
C52 C53 C48 121.1(5) . . ?
C52 C53 C54 117.9(6) . . ?
C54 C53 C48 121.0(6) . . ?
C13 C12 C15 120.8(5) . . ?
C13 C12 C11 119.4(5) . . ?
C11 C12 C15 119.7(5) . . ?
C4 C5 C15 120.2(5) . . ?
C6 C5 C15 121.8(5) . . ?
C6 C5 C4 117.9(5) . . ?
C21 C16 C28 115.8(5) . . ?
C15 C16 C21 120.1(5) . . ?
C15 C16 C28 124.0(5) . . ?
O9 C17 C18 116.4(5) . . ?
O10 C17 O9 123.6(5) . . ?
O10 C17 C18 120.0(5) . . ?
C3 C4 C5 121.0(5) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C49 C48 C53 121.4(5) . . ?
C47 C48 C53 119.8(5) . . ?
C47 C48 C49 118.8(5) . . ?
N1 C50 H50 118.7 . . ?
N1 C50 C49 122.7(6) . . ?
C49 C50 H50 118.7 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.5(6) . . ?
C19 C20 H20 119.8 . . ?
C14 C9 C8 120.5(5) . . ?
C10 C9 C14 119.7(5) . . ?
C10 C9 C8 119.8(5) . . ?
C18 C23 H23 119.7 . . ?
C18 C23 C22 120.7(6) . . ?
C22 C23 H23 119.7 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
O5 C1 Cd2 64.3(3) . . ?
O5 C1 C2 119.8(6) . . ?
O6 C1 Cd2 56.9(3) . . ?
O6 C1 O5 121.0(5) . . ?
O6 C1 C2 119.2(5) . . ?
C2 C1 Cd2 173.5(4) . . ?
C30 C25 C24 120.2(6) . . ?
C26 C25 C30 118.9(5) . . ?
C26 C25 C24 120.9(6) . . ?
C53 C52 H52 120.3 . . ?
C53 C52 C51 119.4(5) . . ?
C51 C52 H52 120.3 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.4(6) . . ?
C29 C30 H30 119.8 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(6) . . ?
C30 C29 H29 119.7 . . ?
C48 C49 C50 118.6(5) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O1 C31 Cd2 63.2(3) . . ?
O1 C31 O2 122.4(6) . . ?
O1 C31 C32 120.5(5) . . ?
O2 C31 Cd2 59.6(3) . . ?
O2 C31 C32 117.0(6) . . ?
C32 C31 Cd2 172.9(4) . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.6(5) . . ?
C10 C11 H11 120.2 . . ?
C21 C22 C23 120.9(5) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.3(5) . . ?
C13 C14 H14 119.8 . . ?
N2 C51 C52 122.7(6) . . ?
N2 C51 H51 118.6 . . ?
C52 C51 H51 118.6 . . ?
O12 C8 C9 117.8(5) . . ?
O11 C8 O12 125.9(5) . . ?
O11 C8 C9 116.3(5) . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C48 C47 H47 120.7 . . ?
C46 C47 C48 118.6(6) . . ?
C46 C47 H47 120.7 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
C53 C54 H54 120.6 . . ?
C55 C54 C53 118.9(6) . . ?
C55 C54 H54 120.6 . . ?
C27 C26 H26 119.7 . . ?
C25 C26 C27 120.7(6) . . ?
C25 C26 H26 119.7 . . ?
C45 O3 Cd1 126.2(6) . . ?
N1 C46 C47 123.8(5) . . ?
N1 C46 H46 118.1 . . ?
C47 C46 H46 118.1 . . ?
O7 C24 C25 116.6(6) . . ?
O8 C24 O7 126.9(6) . . ?
O8 C24 C25 116.4(6) . . ?
N2 C55 C54 123.3(5) . . ?
N2 C55 H55 118.3 . . ?
C54 C55 H55 118.3 . . ?
C38 C38 C35 122.8(7) 2_586 . ?
C38 C38 C39 123.9(7) 2_586 . ?
C35 C38 C39 113.3(5) . . ?
Cd1 O13 H13A 128.8 . . ?
Cd1 O13 H13B 128.1 . . ?
H13A O13 H13B 103.1 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C35 C2BA 117.8(7) . . ?
C36 C35 C38 120.9(5) . . ?
C36 C35 C34 120.0 . . ?
C34 C35 C38 119.0(5) . . ?
C7AA C35 C38 124.9(8) . . ?
C7AA C35 C2BA 117.0(9) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 C31 119.0(4) . . ?
C37 C32 C31 121.0(4) . . ?
C37 C32 C33 120.0 . . ?
C8AA C32 C31 123.5(7) . . ?
C8AA C32 C6AA 121.3(9) . . ?
C6AA C32 C31 114.9(8) . . ?
C36 C37 H37 120.0 . . ?
C32 C37 C36 120.0 . . ?
C32 C37 H37 120.0 . . ?
O3 C45 C42 114(4) . 2_566 ?
O4 C45 O3 126.1(8) . . ?
O4 C45 C42 119(4) . 2_566 ?
C42 C3AA H3AA 119.4 . . ?
C42 C3AA C2AA 121.1(12) . . ?
C2AA C3AA H3AA 119.4 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C3AA C42 C45 120.7(8) . 2_566 ?
C3AA C42 C0AA 122.6(9) . . ?
C43 C42 C41 120.0 . . ?
C0AA C42 C45 114.9(8) . 2_566 ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C39 C44 C43 120.0 . . ?
C39 C44 H44 120.0 . . ?
C38 C39 C1AA 119.1(7) . . ?
C44 C39 C38 124.4(6) . . ?
C44 C39 C40 120.0 . . ?
C40 C39 C38 115.5(6) . . ?
C2AA C39 C38 122.3(8) . . ?
C2AA C39 C1AA 115.2(10) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C3AA C2AA H2AA 118.9 . . ?
C39 C2AA C3AA 122.3(12) . . ?
C39 C2AA H2AA 118.9 . . ?
C39 C1AA H1AA 117(8) . . ?
C0AA C1AA C39 118.3(12) . . ?
C0AA C1AA H1AA 123(8) . . ?
C42 C0AA H0AA 119(10) . . ?
C1AA C0AA C42 117.1(12) . . ?
C1AA C0AA H0AA 123(10) . . ?
C32 C8AA H8AA 119.2 . . ?
C32 C8AA C7AA 121.5(12) . . ?
C7AA C8AA H8AA 119.2 . . ?
C32 C6AA H6AA 119(10) . . ?
C32 C6AA C2BA 117.0(14) . . ?
C2BA C6AA H6AA 122(10) . . ?
C35 C2BA H2BA 115(10) . . ?
C6AA C2BA C35 118.2(13) . . ?
C6AA C2BA H2BA 127(10) . . ?
C35 C7AA C8AA 124.5(13) . . ?
C35 C7AA H7AA 117.8 . . ?
C8AA C7AA H7AA 117.8 . . ?
O15 C56 H56A 109.5 . . ?
O15 C56 H56B 109.5 . . ?
O15 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_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
;
