# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ab-212-f
_database_code_depnum_ccdc_archive 'CCDC 1422004'
_audit_update_record             
;
2015-09-02 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_audit_creation_date             2015-04-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C104 H100 Cd2 N8 O13.63 V2'
_chemical_formula_sum            'C104 H100 Cd2 N8 O13.63 V2'
_chemical_formula_weight         2006.69
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C104 H100 Cd2 N8 O13.63 V2'
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'
V V 0.0687 2.1097 '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           17
_space_group_name_H-M_alt        'P 2 2 21'
_space_group_name_Hall           'P 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'

_cell_length_a                   17.0460(5)
_cell_length_b                   24.0462(6)
_cell_length_c                   28.8442(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11823.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13815
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      75.7310
_cell_measurement_theta_min      3.0180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.565
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4124.1
_exptl_crystal_size_max          0.1328
_exptl_crystal_size_mid          0.1279
_exptl_crystal_size_min          0.0661
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_unetI/netI     0.1091
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68492
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.620
_diffrn_reflns_theta_min         3.178
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -2.00   23.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6798  -19.0000 -138.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  149.00  175.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  108.0000 -161.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   59.00   85.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -121.0000   17.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  109.00  143.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  108.0000 -161.0000 34

#__ type_ start__ end____ width___ exp.time_
  5 omega   49.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6798 -125.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
  6 omega  -43.00   13.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000   30.0000 -150.0000 56

#__ type_ start__ end____ width___ exp.time_
  7 omega -122.00  -83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
  8 omega -123.00  -81.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
  9 omega   33.00   73.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
 10 omega   83.00  108.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 11 omega   43.00  121.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   90.0000 78

#__ type_ start__ end____ width___ exp.time_
 12 omega   50.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   86.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   30.0000 46

#__ type_ start__ end____ width___ exp.time_
 14 omega   83.00  176.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   19.0000   28.0000 93

#__ type_ start__ end____ width___ exp.time_
 15 omega -118.00   -9.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798  -77.0000 -150.0000 109

#__ type_ start__ end____ width___ exp.time_
 16 omega   35.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
 17 omega   58.00  111.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
 18 omega   58.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000 -180.0000 120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0762871000
_diffrn_orient_matrix_UB_12      0.0330311000
_diffrn_orient_matrix_UB_13      -0.0078762000
_diffrn_orient_matrix_UB_21      -0.0436341000
_diffrn_orient_matrix_UB_22      0.0544626000
_diffrn_orient_matrix_UB_23      0.0110872000
_diffrn_orient_matrix_UB_31      0.0209486000
_diffrn_orient_matrix_UB_32      -0.0069140000
_diffrn_orient_matrix_UB_33      0.0516651000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                17587
_reflns_number_total             24063
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.382
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 6032 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.003(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         24063
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      0.959
_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)+(0.0431P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1393
_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. Uiso/Uaniso restraints and constraints
C12 \\sim C13 \\sim C37 \\sim C38: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(V1A) = Uanis(V1B)
Uanis(O13A) = Uanis(O13B)
Uanis(V2A) = Uanis(V2B)
Uanis(O14A) = Uanis(O14B)
3. Others
 Sof(V1B)=1-FVAR(1)
 Sof(O13B)=0.5*(1-FVAR(2))
 Sof(V1A)=Sof(O13A)=FVAR(1)
 Sof(V2B)=1-FVAR(2)
 Sof(O14B)=0.5*(1-FVAR(3))
 Sof(V2A)=Sof(O14A)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C15(H15), C20(H20), C88(H88), C93(H93)
4.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C89(H89A,
 H89B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C13(H13), C14(H14), C21(H21), C23(H23), C25(H25),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42),
  C44(H44), C45(H45), C47(H47), C48(H48), C50(H50), C51(H51), C55(H55),
 C56(H56), C58(H58), C59(H59), C61(H61), C62(H62), C64(H64), C65(H65), C68(H68),
  C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C75(H75), C76(H76),
 C78(H78), C82(H82), C87(H87), C94(H94), C96(H96), C97(H97)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C84(H84A,H84B,H84C), C85(H85A,H85B,
 H85C), C86(H86A,H86B,H86C), C101(H10D,H10E,H10F), C102(H10G,H10H,H10I),
 C103(H10J,H10K,H10L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cd1 Cd 0.59146(3) 0.59846(2) 0.70902(2) 0.02549(11) Uani 1 1 d . . . . .
Cd2 Cd 0.90933(3) 0.67107(2) 0.20919(2) 0.02330(11) Uani 1 1 d . . . . .
O1 O 0.5807(5) 1.1541(2) 0.6733(3) 0.0536(18) Uani 1 1 d . . . . .
O2 O 0.5943(5) 1.0412(2) 0.6730(2) 0.0493(16) Uani 1 1 d . . . . .
O3 O 0.7141(3) 0.6207(2) 0.66347(19) 0.0328(13) Uani 1 1 d . . . . .
O4 O 0.5996(4) 0.6034(3) 0.62933(18) 0.0361(13) Uani 1 1 d . . . . .
O5 O 0.8288(3) 0.6744(2) 0.27286(19) 0.0310(12) Uani 1 1 d . . . . .
O6 O 0.4550(3) 0.5929(3) 0.7034(2) 0.0357(14) Uani 1 1 d . . . . .
O7 O 0.3323(3) 0.5987(3) 0.7259(2) 0.0367(14) Uani 1 1 d . . . . .
O8 O 0.8841(4) 0.2254(2) 0.1900(3) 0.0433(16) Uani 1 1 d . . . . .
O9 O 0.9005(4) 0.1160(2) 0.1910(3) 0.0479(17) Uani 1 1 d . . . . .
O10 O 0.9058(4) 0.6682(3) 0.1288(2) 0.0413(14) Uani 1 1 d . . . . .
O11 O 0.7879(4) 0.6758(3) 0.1600(2) 0.0484(17) Uani 1 1 d . . . . .
O12 O 1.0473(3) 0.6662(2) 0.2046(2) 0.0263(11) Uani 1 1 d . . . . .
N1 N 0.6337(6) 1.1524(3) 0.7646(3) 0.051(2) Uani 1 1 d . . . . .
N2 N 0.6565(5) 1.0449(3) 0.7617(4) 0.050(2) Uani 1 1 d . . . . .
N3 N 0.5719(4) 0.6931(3) 0.7094(3) 0.0317(14) Uani 1 1 d . . . . .
N4 N 0.5861(5) 0.5043(3) 0.7040(3) 0.0414(17) Uani 1 1 d . . . . .
N5 N 0.9197(4) 0.7660(2) 0.2095(3) 0.0319(14) Uani 1 1 d . . . . .
N6 N 0.9069(4) 0.5748(2) 0.2131(3) 0.0310(14) Uani 1 1 d . . . . .
N7 N 0.8173(6) 0.2225(3) 0.2751(3) 0.047(2) Uani 1 1 d . . . . .
N8 N 0.8507(5) 0.1153(3) 0.2812(3) 0.046(2) Uani 1 1 d . . . . .
C1 C 0.5822(6) 1.2090(4) 0.6771(4) 0.046(2) Uani 1 1 d . . . . .
C2 C 0.5661(6) 1.2433(4) 0.6384(4) 0.043(2) Uani 1 1 d . . . . .
C3 C 0.5648(6) 1.3005(4) 0.6450(4) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.5525 1.3234 0.6192 0.058 Uiso 1 1 calc R . . . .
C4 C 0.5804(6) 1.3260(4) 0.6872(4) 0.048(2) Uani 1 1 d . . . . .
C5 C 0.5998(7) 1.2932(4) 0.7242(4) 0.054(3) Uani 1 1 d . . . . .
H5 H 0.6124 1.3099 0.7531 0.065 Uiso 1 1 calc R . . . .
C6 C 0.6011(7) 1.2344(4) 0.7199(4) 0.051(3) Uani 1 1 d . . . . .
C7 C 0.5517(6) 1.2175(4) 0.5911(4) 0.050(3) Uani 1 1 d . . . . .
C8 C 0.4804(7) 1.1785(5) 0.5918(5) 0.084(5) Uani 1 1 d . . . . .
H8A H 0.4876 1.1504 0.6160 0.125 Uiso 1 1 calc GR . . . .
H8B H 0.4753 1.1602 0.5616 0.125 Uiso 1 1 calc GR . . . .
H8C H 0.4329 1.2001 0.5983 0.125 Uiso 1 1 calc GR . . . .
C9 C 0.5345(7) 1.2616(5) 0.5524(4) 0.065(3) Uani 1 1 d . . . . .
H9A H 0.4801 1.2743 0.5550 0.098 Uiso 1 1 calc GR . . . .
H9B H 0.5426 1.2447 0.5218 0.098 Uiso 1 1 calc GR . . . .
H9C H 0.5700 1.2933 0.5561 0.098 Uiso 1 1 calc GR . . . .
C10 C 0.6278(8) 1.1844(5) 0.5751(5) 0.078(4) Uani 1 1 d . . . . .
H10A H 0.6717 1.2105 0.5715 0.118 Uiso 1 1 calc GR . . . .
H10B H 0.6176 1.1661 0.5454 0.118 Uiso 1 1 calc GR . . . .
H10C H 0.6412 1.1564 0.5984 0.118 Uiso 1 1 calc GR . . . .
C11 C 0.5800(6) 1.3881(4) 0.6924(3) 0.044(2) Uani 1 1 d . . . . .
C12 C 0.5469(9) 1.4225(4) 0.6630(5) 0.080(4) Uani 1 1 d . U . . .
H12 H 0.5204 1.4073 0.6369 0.096 Uiso 1 1 calc R . . . .
C13 C 0.6181(9) 1.4135(5) 0.7302(5) 0.081(4) Uani 1 1 d . U . . .
H13 H 0.6418 1.3915 0.7537 0.097 Uiso 1 1 calc R . . . .
C14 C 0.6226(7) 1.2055(4) 0.7618(4) 0.053(3) Uani 1 1 d . . . . .
H14 H 0.6290 1.2269 0.7892 0.063 Uiso 1 1 calc R . . . .
C15 C 0.6510(6) 1.1261(4) 0.8108(4) 0.050(3) Uani 1 1 d . . . . .
H15 H 0.6000 1.1148 0.8251 0.060 Uiso 1 1 calc R . . . .
C16 C 0.6952(7) 1.1621(5) 0.8456(4) 0.061(3) Uani 1 1 d . . . . .
H16A H 0.6640 1.1956 0.8532 0.074 Uiso 1 1 calc R . . . .
H16B H 0.7459 1.1741 0.8322 0.074 Uiso 1 1 calc R . . . .
C17 C 0.7091(7) 1.1274(5) 0.8893(4) 0.060(3) Uani 1 1 d . . . . .
H17A H 0.7382 1.1501 0.9122 0.072 Uiso 1 1 calc R . . . .
H17B H 0.6580 1.1172 0.9031 0.072 Uiso 1 1 calc R . . . .
C18 C 0.7549(7) 1.0753(5) 0.8791(4) 0.060(3) Uani 1 1 d . . . . .
H18A H 0.7615 1.0536 0.9080 0.072 Uiso 1 1 calc R . . . .
H18B H 0.8077 1.0854 0.8676 0.072 Uiso 1 1 calc R . . . .
C19 C 0.7135(7) 1.0401(4) 0.8434(4) 0.051(3) Uani 1 1 d . . . . .
H19A H 0.6631 1.0267 0.8562 0.061 Uiso 1 1 calc R . . . .
H19B H 0.7462 1.0073 0.8360 0.061 Uiso 1 1 calc R . . . .
C20 C 0.6982(6) 1.0729(4) 0.7996(3) 0.042(2) Uani 1 1 d . . . . .
H20 H 0.7503 1.0849 0.7872 0.051 Uiso 1 1 calc R . . . .
C21 C 0.6427(6) 0.9935(4) 0.7609(4) 0.045(2) Uani 1 1 d . . . . .
H21 H 0.6560 0.9730 0.7879 0.054 Uiso 1 1 calc R . . . .
C22 C 0.6088(5) 0.9628(3) 0.7233(3) 0.036(2) Uani 1 1 d . . . . .
C23 C 0.5986(6) 0.9046(3) 0.7298(3) 0.041(2) Uani 1 1 d . . . . .
H23 H 0.6100 0.8888 0.7592 0.049 Uiso 1 1 calc R . . . .
C24 C 0.5730(5) 0.8708(3) 0.6948(3) 0.036(2) Uani 1 1 d . . . . .
C25 C 0.5573(5) 0.8956(4) 0.6514(3) 0.038(2) Uani 1 1 d . . . . .
H25 H 0.5386 0.8728 0.6269 0.046 Uiso 1 1 calc R . . . .
C26 C 0.5681(6) 0.9523(4) 0.6431(4) 0.045(2) Uani 1 1 d . . . . .
C27 C 0.5908(6) 0.9865(3) 0.6803(3) 0.0385(19) Uani 1 1 d . . . . .
C28 C 0.5559(7) 0.9764(4) 0.5940(4) 0.047(2) Uani 1 1 d . . . . .
C29 C 0.6330(7) 1.0065(4) 0.5776(4) 0.056(3) Uani 1 1 d . . . . .
H29A H 0.6780 0.9817 0.5820 0.084 Uiso 1 1 calc GR . . . .
H29B H 0.6407 1.0405 0.5959 0.084 Uiso 1 1 calc GR . . . .
H29C H 0.6284 1.0162 0.5447 0.084 Uiso 1 1 calc GR . . . .
C30 C 0.5381(8) 0.9298(5) 0.5578(4) 0.064(3) Uani 1 1 d . . . . .
H30A H 0.5745 0.8987 0.5624 0.096 Uiso 1 1 calc GR . . . .
H30B H 0.5445 0.9447 0.5264 0.096 Uiso 1 1 calc GR . . . .
H30C H 0.4841 0.9166 0.5619 0.096 Uiso 1 1 calc GR . . . .
C31 C 0.4869(8) 1.0160(4) 0.5934(4) 0.066(3) Uani 1 1 d . . . . .
H31A H 0.4876 1.0375 0.5646 0.099 Uiso 1 1 calc GR . . . .
H31B H 0.4905 1.0413 0.6200 0.099 Uiso 1 1 calc GR . . . .
H31C H 0.4379 0.9947 0.5954 0.099 Uiso 1 1 calc GR . . . .
C32 C 0.5681(5) 0.8101(3) 0.7012(3) 0.036(2) Uani 1 1 d . . . . .
C33 C 0.6030(6) 0.7836(4) 0.7387(3) 0.042(2) Uani 1 1 d . . . . .
H33 H 0.6256 0.8053 0.7628 0.050 Uiso 1 1 calc R . . . .
C34 C 0.6056(5) 0.7264(3) 0.7417(3) 0.0317(18) Uani 1 1 d . . . . .
H34 H 0.6319 0.7097 0.7672 0.038 Uiso 1 1 calc R . . . .
C35 C 0.5361(5) 0.7178(4) 0.6739(3) 0.0338(19) Uani 1 1 d . . . . .
H35 H 0.5118 0.6949 0.6511 0.041 Uiso 1 1 calc R . . . .
C36 C 0.5323(5) 0.7752(4) 0.6681(3) 0.037(2) Uani 1 1 d . . . . .
H36 H 0.5058 0.7907 0.6422 0.044 Uiso 1 1 calc R . . . .
C37 C 0.6208(10) 0.4710(5) 0.7327(4) 0.084(5) Uani 1 1 d . U . . .
H37 H 0.6502 0.4872 0.7572 0.101 Uiso 1 1 calc R . . . .
C38 C 0.5486(9) 0.4803(4) 0.6680(5) 0.082(5) Uani 1 1 d . U . . .
H38 H 0.5229 0.5030 0.6458 0.099 Uiso 1 1 calc R . . . .
C39 C 0.6718(5) 0.6179(3) 0.6285(3) 0.0306(18) Uani 1 1 d . . . . .
C40 C 0.7051(5) 0.6299(3) 0.5815(3) 0.0299(17) Uani 1 1 d . . . . .
C41 C 0.6571(5) 0.6238(4) 0.5421(3) 0.0349(19) Uani 1 1 d . . . . .
H41 H 0.6037 0.6133 0.5458 0.042 Uiso 1 1 calc R . . . .
C42 C 0.6868(5) 0.6330(4) 0.4981(3) 0.040(2) Uani 1 1 d . . . . .
H42 H 0.6534 0.6288 0.4719 0.048 Uiso 1 1 calc R . . . .
C43 C 0.7662(5) 0.6483(4) 0.4915(3) 0.0355(19) Uani 1 1 d . . . . .
C44 C 0.8144(5) 0.6544(4) 0.5316(3) 0.040(2) Uani 1 1 d . . . . .
H44 H 0.8678 0.6650 0.5285 0.048 Uiso 1 1 calc R . . . .
C45 C 0.7825(5) 0.6445(4) 0.5754(3) 0.0352(19) Uani 1 1 d . . . . .
H45 H 0.8152 0.6481 0.6018 0.042 Uiso 1 1 calc R . . . .
C46 C 0.7981(5) 0.6561(3) 0.4441(3) 0.0299(17) Uani 1 1 d . . . . .
C47 C 0.7500(5) 0.6736(4) 0.4092(3) 0.042(2) Uani 1 1 d . . . . .
H47 H 0.6971 0.6831 0.4160 0.050 Uiso 1 1 calc R . . . .
C48 C 0.7771(5) 0.6778(4) 0.3638(3) 0.038(2) Uani 1 1 d . . . . .
H48 H 0.7424 0.6884 0.3396 0.046 Uiso 1 1 calc R . . . .
C49 C 0.8541(5) 0.6665(3) 0.3541(3) 0.0301(17) Uani 1 1 d . . . . .
C50 C 0.9053(6) 0.6509(3) 0.3889(3) 0.0363(18) Uani 1 1 d . . . . .
H50 H 0.9589 0.6436 0.3821 0.044 Uiso 1 1 calc R . . . .
C51 C 0.8773(5) 0.6463(4) 0.4338(3) 0.0334(19) Uani 1 1 d . . . . .
H51 H 0.9123 0.6363 0.4580 0.040 Uiso 1 1 calc R . . . .
C52 C 0.8797(5) 0.6693(3) 0.3041(3) 0.0262(17) Uani 1 1 d . . . . .
C53 C 0.3840(4) 0.5996(3) 0.6951(3) 0.0234(16) Uani 1 1 d . . . . .
C54 C 0.3563(5) 0.6111(3) 0.6465(3) 0.0268(16) Uani 1 1 d . . . . .
C55 C 0.2776(5) 0.6238(4) 0.6396(3) 0.0356(19) Uani 1 1 d . . . . .
H55 H 0.2428 0.6260 0.6653 0.043 Uiso 1 1 calc R . . . .
C56 C 0.2500(6) 0.6333(4) 0.5952(3) 0.040(2) Uani 1 1 d . . . . .
H56 H 0.1957 0.6402 0.5905 0.048 Uiso 1 1 calc R . . . .
C57 C 0.3000(5) 0.6330(4) 0.5572(3) 0.0332(18) Uani 1 1 d . . . . .
C58 C 0.3791(5) 0.6220(4) 0.5644(3) 0.043(2) Uani 1 1 d . . . . .
H58 H 0.4147 0.6219 0.5391 0.052 Uiso 1 1 calc R . . . .
C59 C 0.4061(5) 0.6109(4) 0.6095(3) 0.0370(18) Uani 1 1 d . . . . .
H59 H 0.4601 0.6031 0.6144 0.044 Uiso 1 1 calc R . . . .
C60 C 0.2668(5) 0.6430(4) 0.5094(3) 0.0393(19) Uani 1 1 d . U . . .
C61 C 0.1921(5) 0.6258(4) 0.4988(3) 0.0370(18) Uani 1 1 d . U . . .
H61 H 0.1622 0.6063 0.5213 0.044 Uiso 1 1 calc R . . . .
C62 C 0.1599(6) 0.6365(4) 0.4559(3) 0.042(2) Uani 1 1 d . U . . .
H62 H 0.1074 0.6255 0.4496 0.051 Uiso 1 1 calc R . . . .
C63 C 0.2030(6) 0.6629(4) 0.4220(3) 0.045(2) Uani 1 1 d . U . . .
C64 C 0.2794(7) 0.6790(5) 0.4322(4) 0.064(3) Uani 1 1 d . U . . .
H64 H 0.3115 0.6945 0.4086 0.077 Uiso 1 1 calc R . . . .
C65 C 0.3087(7) 0.6724(6) 0.4763(4) 0.065(3) Uani 1 1 d . U . . .
H65 H 0.3581 0.6882 0.4841 0.078 Uiso 1 1 calc R . . . .
C66 C 0.9187(6) 0.9453(3) 0.2036(4) 0.045(2) Uani 1 1 d . . . . .
C67 C 0.9234(5) 0.8833(3) 0.2067(4) 0.037(2) Uani 1 1 d . . . . .
C68 C 0.8805(6) 0.8546(3) 0.2396(3) 0.042(2) Uani 1 1 d . . . . .
H68 H 0.8510 0.8744 0.2621 0.051 Uiso 1 1 calc R . . . .
C69 C 0.8804(6) 0.7962(3) 0.2399(3) 0.040(2) Uani 1 1 d . . . . .
H69 H 0.8507 0.7776 0.2631 0.048 Uiso 1 1 calc R . . . .
C70 C 0.9617(6) 0.7932(4) 0.1782(4) 0.043(2) Uani 1 1 d . . . . .
H70 H 0.9919 0.7721 0.1569 0.052 Uiso 1 1 calc R . . . .
C71 C 0.9641(6) 0.8512(4) 0.1746(4) 0.047(3) Uani 1 1 d . . . . .
H71 H 0.9932 0.8685 0.1505 0.057 Uiso 1 1 calc R . . . .
C72 C 0.8506(5) 0.5465(3) 0.2348(3) 0.037(2) Uani 1 1 d . . . . .
H72 H 0.8115 0.5664 0.2513 0.044 Uiso 1 1 calc R . . . .
C73 C 0.8473(5) 0.4885(3) 0.2340(4) 0.040(2) Uani 1 1 d . . . . .
H73 H 0.8059 0.4699 0.2495 0.048 Uiso 1 1 calc R . . . .
C74 C 0.9024(5) 0.4585(3) 0.2113(3) 0.0333(17) Uani 1 1 d . . . . .
C75 C 0.9621(5) 0.4876(3) 0.1906(3) 0.036(2) Uani 1 1 d . . . . .
H75 H 1.0035 0.4680 0.1757 0.043 Uiso 1 1 calc R . . . .
C76 C 0.9626(5) 0.5460(3) 0.1912(3) 0.0342(19) Uani 1 1 d . . . . .
H76 H 1.0035 0.5654 0.1758 0.041 Uiso 1 1 calc R . . . .
C77 C 0.8959(5) 0.3973(3) 0.2074(3) 0.0328(17) Uani 1 1 d . . . . .
C78 C 0.8619(5) 0.3648(3) 0.2404(3) 0.0350(19) Uani 1 1 d . . . . .
H78 H 0.8410 0.3816 0.2675 0.042 Uiso 1 1 calc R . . . .
C79 C 0.8572(5) 0.3062(3) 0.2349(3) 0.0345(19) Uani 1 1 d . . . . .
C80 C 0.8860(5) 0.2797(3) 0.1954(3) 0.035(2) Uani 1 1 d . . . . .
C81 C 0.9216(5) 0.3136(3) 0.1599(4) 0.039(2) Uani 1 1 d . . . . .
C82 C 0.9261(4) 0.3706(3) 0.1679(3) 0.036(2) Uani 1 1 d . . . . .
H82 H 0.9513 0.3930 0.1451 0.043 Uiso 1 1 calc R . . . .
C83 C 0.9579(5) 0.2865(4) 0.1169(4) 0.041(2) Uani 1 1 d . . . . .
C84 C 0.8988(6) 0.2495(3) 0.0904(4) 0.044(2) Uani 1 1 d . . . . .
H84A H 0.8840 0.2178 0.1098 0.067 Uiso 1 1 calc GR . . . .
H84B H 0.9231 0.2360 0.0617 0.067 Uiso 1 1 calc GR . . . .
H84C H 0.8519 0.2713 0.0828 0.067 Uiso 1 1 calc GR . . . .
C85 C 1.0276(6) 0.2517(4) 0.1320(4) 0.057(3) Uani 1 1 d . . . . .
H85A H 1.0687 0.2761 0.1442 0.085 Uiso 1 1 calc GR . . . .
H85B H 1.0480 0.2310 0.1054 0.085 Uiso 1 1 calc GR . . . .
H85C H 1.0110 0.2256 0.1562 0.085 Uiso 1 1 calc GR . . . .
C86 C 0.9877(6) 0.3307(4) 0.0823(4) 0.049(3) Uani 1 1 d . . . . .
H86A H 0.9493 0.3609 0.0800 0.073 Uiso 1 1 calc GR . . . .
H86B H 0.9947 0.3136 0.0517 0.073 Uiso 1 1 calc GR . . . .
H86C H 1.0379 0.3456 0.0931 0.073 Uiso 1 1 calc GR . . . .
C87 C 0.8197(5) 0.2753(3) 0.2730(3) 0.037(2) Uani 1 1 d . . . . .
H87 H 0.7962 0.2959 0.2974 0.044 Uiso 1 1 calc R . . . .
C88 C 0.7771(6) 0.1926(3) 0.3143(3) 0.038(2) Uani 1 1 d . . . . .
H88 H 0.7267 0.1775 0.3019 0.045 Uiso 1 1 calc R . . . .
C89 C 0.7572(5) 0.2271(3) 0.3562(4) 0.043(2) Uani 1 1 d . . . . .
H89A H 0.7193 0.2564 0.3474 0.052 Uiso 1 1 calc R . . . .
H89B H 0.8053 0.2454 0.3680 0.052 Uiso 1 1 calc R . . . .
C90 C 0.7211(6) 0.1895(4) 0.3949(4) 0.046(2) Uani 1 1 d . . . . .
H90A H 0.7152 0.2117 0.4236 0.055 Uiso 1 1 calc R . . . .
H90B H 0.6682 0.1773 0.3851 0.055 Uiso 1 1 calc R . . . .
C91 C 0.7705(6) 0.1389(4) 0.4052(4) 0.048(2) Uani 1 1 d . . . . .
H91A H 0.7430 0.1151 0.4280 0.058 Uiso 1 1 calc R . . . .
H91B H 0.8209 0.1507 0.4191 0.058 Uiso 1 1 calc R . . . .
C92 C 0.7866(6) 0.1052(4) 0.3605(3) 0.043(2) Uani 1 1 d . . . . .
H92A H 0.8182 0.0718 0.3679 0.051 Uiso 1 1 calc R . . . .
H92B H 0.7363 0.0928 0.3467 0.051 Uiso 1 1 calc R . . . .
C93 C 0.8307(7) 0.1417(4) 0.3262(3) 0.046(2) Uani 1 1 d . . . . .
H93 H 0.8799 0.1555 0.3412 0.055 Uiso 1 1 calc R . . . .
C94 C 0.8666(6) 0.0640(3) 0.2796(3) 0.041(2) Uani 1 1 d . . . . .
H94 H 0.8624 0.0430 0.3074 0.049 Uiso 1 1 calc R . . . .
C95 C 0.8910(5) 0.0354(3) 0.2378(4) 0.038(2) Uani 1 1 d . . . . .
C96 C 0.8972(6) -0.0232(3) 0.2411(4) 0.046(2) Uani 1 1 d . . . . .
H96 H 0.8863 -0.0410 0.2698 0.055 Uiso 1 1 calc R . . . .
C97 C 0.9315(5) -0.0288(3) 0.1614(4) 0.040(2) Uani 1 1 d . . . . .
H97 H 0.9460 -0.0509 0.1355 0.047 Uiso 1 1 calc R . . . .
C98 C 0.9241(5) 0.0285(3) 0.1556(3) 0.037(2) Uani 1 1 d . . . . .
C99 C 0.9056(6) 0.0611(3) 0.1939(3) 0.039(2) Uani 1 1 d . . . . .
C100 C 0.9312(6) 0.0549(4) 0.1065(3) 0.042(2) Uani 1 1 d . . . . .
C101 C 0.8548(6) 0.0843(4) 0.0941(4) 0.048(2) Uani 1 1 d . . . . .
H10D H 0.8108 0.0586 0.0982 0.072 Uiso 1 1 calc GR . . . .
H10E H 0.8569 0.0966 0.0617 0.072 Uiso 1 1 calc GR . . . .
H10F H 0.8477 0.1166 0.1144 0.072 Uiso 1 1 calc GR . . . .
C102 C 0.9493(8) 0.0119(4) 0.0672(4) 0.064(3) Uani 1 1 d . . . . .
H10G H 0.9935 -0.0117 0.0766 0.096 Uiso 1 1 calc GR . . . .
H10H H 0.9628 0.0317 0.0386 0.096 Uiso 1 1 calc GR . . . .
H10I H 0.9030 -0.0114 0.0618 0.096 Uiso 1 1 calc GR . . . .
C103 C 0.9989(6) 0.0975(4) 0.1047(5) 0.060(3) Uani 1 1 d . . . . .
H10J H 0.9869 0.1289 0.1252 0.090 Uiso 1 1 calc GR . . . .
H10K H 1.0052 0.1110 0.0729 0.090 Uiso 1 1 calc GR . . . .
H10L H 1.0476 0.0796 0.1149 0.090 Uiso 1 1 calc GR . . . .
C104 C 0.8315(6) 0.6701(4) 0.1261(3) 0.037(2) Uani 1 1 d . . . . .
V1A V 0.64455(17) 1.10030(10) 0.70571(12) 0.0439(5) Uani 0.583(3) 1 d . . . A 1
V2A V 0.83193(14) 0.16517(8) 0.22345(9) 0.0375(5) Uani 0.674(3) 1 d . . . B 1
O13A O 0.7322(5) 1.1084(4) 0.6870(4) 0.038(2) Uani 0.583(3) 1 d . . . A 1
O14A O 0.7450(5) 0.1527(3) 0.2029(3) 0.0359(19) Uani 0.674(3) 1 d . . . B 1
V1B V 0.5840(3) 1.09669(15) 0.72322(14) 0.0439(5) Uani 0.417(3) 1 d . . . A 2
V2B V 0.9076(3) 0.17458(16) 0.23578(17) 0.0375(5) Uani 0.326(3) 1 d . . . B 2
O13B O 0.5000 1.0889(8) 0.7500 0.038(2) Uani 0.417(3) 2 d S T P A 2
O14B O 1.0000 0.1848(10) 0.2500 0.0359(19) Uani 0.326(3) 2 d S T P B 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
Cd1 O3 2.526(6) . ?
Cd1 O4 2.306(5) . ?
Cd1 O6 2.335(5) . ?
Cd1 O7 2.284(6) 4_656 ?
Cd1 N3 2.301(6) . ?
Cd1 N4 2.271(6) . ?
Cd1 C39 2.736(8) . ?
Cd2 O5 2.294(5) . ?
Cd2 O10 2.321(6) . ?
Cd2 O11 2.512(6) . ?
Cd2 O12 2.596(6) 4_755 ?
Cd2 O12 2.358(5) . ?
Cd2 N5 2.290(6) . ?
Cd2 N6 2.319(5) . ?
Cd2 C104 2.739(9) . ?
O1 C1 1.325(11) . ?
O1 V1A 1.932(8) . ?
O1 V1B 1.996(7) . ?
O2 C27 1.334(9) . ?
O2 V1A 1.909(7) . ?
O2 V1B 1.977(7) . ?
O3 C39 1.242(10) . ?
O4 C39 1.279(10) . ?
O5 C52 1.257(10) . ?
O6 C53 1.245(9) . ?
O7 Cd1 2.284(6) 4_656 ?
O7 C53 1.251(9) . ?
O8 C80 1.316(9) . ?
O8 V2A 1.954(7) . ?
O8 V2B 1.843(8) . ?
O9 C99 1.326(9) . ?
O9 V2A 1.909(7) . ?
O9 V2B 1.917(8) . ?
O10 C104 1.271(11) . ?
O11 C104 1.234(11) . ?
O12 Cd2 2.596(6) 4_755 ?
O12 C52 1.272(9) 4_755 ?
N1 C14 1.294(12) . ?
N1 C15 1.504(13) . ?
N1 V1A 2.117(10) . ?
N1 V1B 1.983(9) . ?
N2 C20 1.469(12) . ?
N2 C21 1.258(12) . ?
N2 V1A 2.102(9) . ?
N2 V1B 2.076(9) . ?
N3 C34 1.354(11) . ?
N3 C35 1.333(11) . ?
N4 C37 1.292(14) . ?
N4 C38 1.349(14) . ?
N5 C69 1.322(11) . ?
N5 C70 1.325(12) . ?
N6 C72 1.330(11) . ?
N6 C76 1.334(10) . ?
N7 C87 1.270(10) . ?
N7 C88 1.507(12) . ?
N7 V2A 2.045(8) . ?
N7 V2B 2.233(10) . ?
N8 C93 1.486(12) . ?
N8 C94 1.264(10) . ?
N8 V2A 2.077(8) . ?
N8 V2B 2.165(9) . ?
C1 C2 1.415(13) . ?
C1 C6 1.415(15) . ?
C2 C3 1.388(12) . ?
C2 C7 1.520(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(15) . ?
C4 C5 1.368(14) . ?
C4 C11 1.499(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(12) . ?
C6 C14 1.440(15) . ?
C7 C8 1.534(14) . ?
C7 C9 1.567(14) . ?
C7 C10 1.590(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.312(16) . ?
C11 C13 1.410(17) . ?
C12 H12 0.9500 . ?
C12 C38 1.398(14) 1_565 ?
C13 H13 0.9500 . ?
C13 C37 1.386(15) 1_565 ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.523(14) . ?
C15 C20 1.547(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.530(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.505(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.509(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.510(13) . ?
C20 H20 1.0000 . ?
C21 H21 0.9500 . ?
C21 C22 1.434(13) . ?
C22 C23 1.423(11) . ?
C22 C27 1.400(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.366(13) . ?
C24 C25 1.414(12) . ?
C24 C32 1.474(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(12) . ?
C26 C27 1.407(13) . ?
C26 C28 1.542(14) . ?
C28 C29 1.574(15) . ?
C28 C30 1.561(14) . ?
C28 C31 1.513(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.389(13) . ?
C32 C36 1.411(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(11) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.392(11) . ?
C36 H36 0.9500 . ?
C37 C13 1.386(15) 1_545 ?
C37 H37 0.9500 . ?
C38 C12 1.398(14) 1_545 ?
C38 H38 0.9500 . ?
C39 C40 1.499(11) . ?
C40 C41 1.407(12) . ?
C40 C45 1.376(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.417(12) . ?
C43 C44 1.426(12) . ?
C43 C46 1.482(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.366(12) . ?
C46 C51 1.402(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.393(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.369(12) . ?
C49 C50 1.382(12) . ?
C49 C52 1.509(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(11) . ?
C51 H51 0.9500 . ?
C52 O12 1.272(9) 4_755 ?
C53 C54 1.503(10) . ?
C54 C55 1.391(11) . ?
C54 C59 1.364(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(12) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(12) . ?
C57 C58 1.389(12) . ?
C57 C60 1.510(11) . ?
C58 H58 0.9500 . ?
C58 C59 1.405(12) . ?
C59 H59 0.9500 . ?
C60 C61 1.374(12) . ?
C60 C65 1.388(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.377(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.378(13) . ?
C63 C64 1.391(14) . ?
C63 C104 1.517(12) 4_655 ?
C64 H64 0.9500 . ?
C64 C65 1.376(14) . ?
C65 H65 0.9500 . ?
C66 C67 1.497(10) . ?
C66 C96 1.371(14) 1_565 ?
C66 C97 1.384(14) 1_565 ?
C67 C68 1.382(14) . ?
C67 C71 1.392(13) . ?
C68 H68 0.9500 . ?
C68 C69 1.403(11) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C70 C71 1.398(12) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C72 C73 1.395(10) . ?
C73 H73 0.9500 . ?
C73 C74 1.352(12) . ?
C74 C75 1.372(12) . ?
C74 C77 1.479(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.405(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.361(12) . ?
C77 C82 1.406(13) . ?
C78 H78 0.9500 . ?
C78 C79 1.421(11) . ?
C79 C80 1.396(13) . ?
C79 C87 1.472(13) . ?
C80 C81 1.443(13) . ?
C81 C82 1.394(11) . ?
C81 C83 1.532(13) . ?
C82 H82 0.9500 . ?
C83 C84 1.547(12) . ?
C83 C85 1.517(13) . ?
C83 C86 1.542(12) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87 0.9500 . ?
C88 H88 1.0000 . ?
C88 C89 1.502(13) . ?
C88 C93 1.565(12) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.563(13) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.508(13) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.549(14) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.522(13) . ?
C93 H93 1.0000 . ?
C94 H94 0.9500 . ?
C94 C95 1.449(13) . ?
C95 C96 1.415(11) . ?
C95 C99 1.430(13) . ?
C96 C66 1.371(14) 1_545 ?
C96 H96 0.9500 . ?
C97 C66 1.384(14) 1_545 ?
C97 H97 0.9500 . ?
C97 C98 1.393(11) . ?
C98 C99 1.392(13) . ?
C98 C100 1.557(13) . ?
C100 C101 1.523(14) . ?
C100 C102 1.566(13) . ?
C100 C103 1.544(13) . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C104 C63 1.517(12) 4_655 ?
V1A O13A 1.600(10) . ?
V2A O14A 1.623(9) . ?
V1B O13B 1.637(5) . ?
V2B O14B 1.645(6) . ?
O13B V1B 1.637(5) 4_656 ?
O14B V2B 1.645(6) 4_755 ?

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
O3 Cd1 C39 26.9(2) . . ?
O4 Cd1 O3 54.6(2) . . ?
O4 Cd1 O6 89.6(2) . . ?
O4 Cd1 C39 27.7(2) . . ?
O6 Cd1 O3 143.2(2) . . ?
O6 Cd1 C39 116.7(2) . . ?
O7 Cd1 O3 87.5(2) 4_656 . ?
O7 Cd1 O4 141.8(2) 4_656 . ?
O7 Cd1 O6 128.6(2) 4_656 . ?
O7 Cd1 N3 94.4(3) 4_656 . ?
O7 Cd1 C39 114.4(2) 4_656 . ?
N3 Cd1 O3 85.1(2) . . ?
N3 Cd1 O4 87.9(3) . . ?
N3 Cd1 O6 85.0(2) . . ?
N3 Cd1 C39 84.7(2) . . ?
N4 Cd1 O3 102.2(3) . . ?
N4 Cd1 O4 89.5(3) . . ?
N4 Cd1 O6 84.2(3) . . ?
N4 Cd1 O7 94.4(3) . 4_656 ?
N4 Cd1 N3 168.8(3) . . ?
N4 Cd1 C39 97.9(3) . . ?
O5 Cd2 O10 141.8(2) . . ?
O5 Cd2 O11 87.6(2) . . ?
O5 Cd2 O12 130.0(2) . . ?
O5 Cd2 O12 53.53(18) . 4_755 ?
O5 Cd2 N6 89.1(2) . . ?
O5 Cd2 C104 114.2(2) . . ?
O10 Cd2 O11 54.2(2) . . ?
O10 Cd2 O12 88.2(2) . . ?
O10 Cd2 O12 164.3(2) . 4_755 ?
O10 Cd2 C104 27.5(3) . . ?
O11 Cd2 O12 141.05(19) . 4_755 ?
O11 Cd2 C104 26.7(2) . . ?
O12 Cd2 O11 142.4(2) . . ?
O12 Cd2 O12 76.5(2) . 4_755 ?
O12 Cd2 C104 167.2(2) 4_755 . ?
O12 Cd2 C104 115.7(2) . . ?
N5 Cd2 O5 90.5(2) . . ?
N5 Cd2 O10 92.0(2) . . ?
N5 Cd2 O11 91.2(3) . . ?
N5 Cd2 O12 88.4(2) . . ?
N5 Cd2 O12 91.1(2) . 4_755 ?
N5 Cd2 N6 175.5(3) . . ?
N5 Cd2 C104 92.8(3) . . ?
N6 Cd2 O10 91.1(2) . . ?
N6 Cd2 O11 93.3(3) . . ?
N6 Cd2 O12 88.3(2) . . ?
N6 Cd2 O12 85.0(2) . 4_755 ?
N6 Cd2 C104 91.5(3) . . ?
C1 O1 V1A 128.1(7) . . ?
C1 O1 V1B 129.0(7) . . ?
C27 O2 V1A 132.5(7) . . ?
C27 O2 V1B 123.1(6) . . ?
C39 O3 Cd1 86.0(5) . . ?
C39 O4 Cd1 95.2(5) . . ?
C52 O5 Cd2 99.0(4) . . ?
C53 O6 Cd1 167.1(6) . . ?
C53 O7 Cd1 100.6(5) . 4_656 ?
C80 O8 V2A 133.5(7) . . ?
C80 O8 V2B 124.5(7) . . ?
C99 O9 V2A 128.7(7) . . ?
C99 O9 V2B 133.2(7) . . ?
C104 O10 Cd2 94.9(5) . . ?
C104 O11 Cd2 86.9(5) . . ?
Cd2 O12 Cd2 103.2(2) . 4_755 ?
C52 O12 Cd2 84.7(5) 4_755 4_755 ?
C52 O12 Cd2 169.7(5) 4_755 . ?
C14 N1 C15 119.9(10) . . ?
C14 N1 V1A 123.1(8) . . ?
C14 N1 V1B 124.5(8) . . ?
C15 N1 V1A 116.5(6) . . ?
C15 N1 V1B 109.5(6) . . ?
C20 N2 V1A 109.2(6) . . ?
C20 N2 V1B 114.3(6) . . ?
C21 N2 C20 123.6(10) . . ?
C21 N2 V1A 126.2(9) . . ?
C21 N2 V1B 117.9(8) . . ?
C34 N3 Cd1 121.7(6) . . ?
C35 N3 Cd1 120.1(6) . . ?
C35 N3 C34 117.4(7) . . ?
C37 N4 Cd1 123.9(8) . . ?
C37 N4 C38 116.4(9) . . ?
C38 N4 Cd1 119.6(7) . . ?
C69 N5 Cd2 120.7(6) . . ?
C69 N5 C70 117.0(7) . . ?
C70 N5 Cd2 122.1(6) . . ?
C72 N6 Cd2 123.1(5) . . ?
C72 N6 C76 118.1(6) . . ?
C76 N6 Cd2 118.8(5) . . ?
C87 N7 C88 121.8(9) . . ?
C87 N7 V2A 129.5(7) . . ?
C87 N7 V2B 118.0(8) . . ?
C88 N7 V2A 106.3(5) . . ?
C88 N7 V2B 116.6(5) . . ?
C93 N8 V2A 114.8(5) . . ?
C93 N8 V2B 110.5(5) . . ?
C94 N8 C93 119.9(9) . . ?
C94 N8 V2A 124.5(7) . . ?
C94 N8 V2B 121.6(8) . . ?
O1 C1 C2 120.7(10) . . ?
O1 C1 C6 120.5(9) . . ?
C2 C1 C6 118.8(8) . . ?
C1 C2 C7 120.2(8) . . ?
C3 C2 C1 118.1(10) . . ?
C3 C2 C7 121.7(10) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 C2 123.8(10) . . ?
C4 C3 H3 118.1 . . ?
C3 C4 C11 121.8(9) . . ?
C5 C4 C3 118.3(9) . . ?
C5 C4 C11 119.8(10) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(10) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.1(10) . . ?
C1 C6 C14 125.5(8) . . ?
C5 C6 C14 114.4(10) . . ?
C2 C7 C8 111.4(11) . . ?
C2 C7 C9 113.2(8) . . ?
C2 C7 C10 109.4(9) . . ?
C8 C7 C9 106.0(10) . . ?
C8 C7 C10 110.2(9) . . ?
C9 C7 C10 106.5(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C4 124.4(10) . . ?
C12 C11 C13 115.1(10) . . ?
C13 C11 C4 120.4(10) . . ?
C11 C12 H12 118.3 . . ?
C11 C12 C38 123.4(13) . 1_565 ?
C38 C12 H12 118.3 1_565 . ?
C11 C13 H13 120.4 . . ?
C37 C13 C11 119.2(11) 1_565 . ?
C37 C13 H13 120.4 1_565 . ?
N1 C14 C6 124.5(10) . . ?
N1 C14 H14 117.7 . . ?
C6 C14 H14 117.7 . . ?
N1 C15 H15 108.2 . . ?
N1 C15 C16 116.3(9) . . ?
N1 C15 C20 105.4(8) . . ?
C16 C15 H15 108.2 . . ?
C16 C15 C20 110.4(9) . . ?
C20 C15 H15 108.2 . . ?
C15 C16 H16A 110.1 . . ?
C15 C16 H16B 110.1 . . ?
C15 C16 C17 108.1(9) . . ?
H16A C16 H16B 108.4 . . ?
C17 C16 H16A 110.1 . . ?
C17 C16 H16B 110.1 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C16 111.9(10) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 C19 110.9(10) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C18 C19 C20 111.1(9) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
N2 C20 C15 106.4(8) . . ?
N2 C20 C19 117.9(8) . . ?
N2 C20 H20 107.2 . . ?
C15 C20 H20 107.2 . . ?
C19 C20 C15 110.3(8) . . ?
C19 C20 H20 107.2 . . ?
N2 C21 H21 116.8 . . ?
N2 C21 C22 126.5(10) . . ?
C22 C21 H21 116.8 . . ?
C23 C22 C21 117.1(8) . . ?
C27 C22 C21 123.3(8) . . ?
C27 C22 C23 119.4(9) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(9) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C25 117.6(8) . . ?
C23 C24 C32 120.9(9) . . ?
C25 C24 C32 121.3(9) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 C24 122.7(9) . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C27 118.4(9) . . ?
C25 C26 C28 120.5(9) . . ?
C27 C26 C28 121.1(8) . . ?
O2 C27 C22 122.1(8) . . ?
O2 C27 C26 118.0(8) . . ?
C22 C27 C26 119.9(8) . . ?
C26 C28 C29 109.6(9) . . ?
C26 C28 C30 111.7(8) . . ?
C30 C28 C29 107.0(9) . . ?
C31 C28 C26 110.6(10) . . ?
C31 C28 C29 110.8(8) . . ?
C31 C28 C30 107.0(9) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C24 121.9(9) . . ?
C33 C32 C36 116.1(8) . . ?
C36 C32 C24 121.9(9) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(9) . . ?
C34 C33 H33 119.4 . . ?
N3 C34 C33 122.3(9) . . ?
N3 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
N3 C35 H35 118.2 . . ?
N3 C35 C36 123.6(9) . . ?
C36 C35 H35 118.2 . . ?
C32 C36 H36 120.4 . . ?
C35 C36 C32 119.3(9) . . ?
C35 C36 H36 120.4 . . ?
N4 C37 C13 124.8(13) . 1_545 ?
N4 C37 H37 117.6 . . ?
C13 C37 H37 117.6 1_545 . ?
N4 C38 C12 121.0(12) . 1_545 ?
N4 C38 H38 119.5 . . ?
C12 C38 H38 119.5 1_545 . ?
O3 C39 Cd1 67.1(5) . . ?
O3 C39 O4 124.0(8) . . ?
O3 C39 C40 120.3(7) . . ?
O4 C39 Cd1 57.1(4) . . ?
O4 C39 C40 115.7(8) . . ?
C40 C39 Cd1 172.2(6) . . ?
C41 C40 C39 119.3(7) . . ?
C45 C40 C39 121.9(8) . . ?
C45 C40 C41 118.7(8) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.7(8) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 120.9(9) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C44 117.9(8) . . ?
C42 C43 C46 120.5(8) . . ?
C44 C43 C46 121.6(8) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.5(8) . . ?
C45 C44 H44 120.3 . . ?
C40 C45 C44 122.2(8) . . ?
C40 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C47 C46 C43 119.9(8) . . ?
C47 C46 C51 118.3(8) . . ?
C51 C46 C43 121.9(8) . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.0(8) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.8(8) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 120.8(8) . . ?
C48 C49 C52 117.6(8) . . ?
C50 C49 C52 121.6(7) . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.9(8) . . ?
C51 C50 H50 120.6 . . ?
C46 C51 H51 119.4 . . ?
C50 C51 C46 121.2(8) . . ?
C50 C51 H51 119.4 . . ?
O5 C52 O12 122.7(7) . 4_755 ?
O5 C52 C49 119.4(7) . . ?
O12 C52 C49 118.0(7) 4_755 . ?
O6 C53 O7 123.0(7) . . ?
O6 C53 C54 120.6(7) . . ?
O7 C53 C54 116.3(7) . . ?
C55 C54 C53 118.5(7) . . ?
C59 C54 C53 122.2(7) . . ?
C59 C54 C55 119.3(8) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.8(8) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 119.3 . . ?
C55 C56 C57 121.4(9) . . ?
C57 C56 H56 119.3 . . ?
C56 C57 C58 118.7(8) . . ?
C56 C57 C60 119.2(8) . . ?
C58 C57 C60 122.1(8) . . ?
C57 C58 H58 120.3 . . ?
C57 C58 C59 119.5(8) . . ?
C59 C58 H58 120.3 . . ?
C54 C59 C58 121.3(9) . . ?
C54 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C61 C60 C57 120.3(8) . . ?
C61 C60 C65 118.4(8) . . ?
C65 C60 C57 121.2(8) . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 121.0(9) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.7(9) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 C64 118.6(9) . . ?
C62 C63 C104 119.7(8) . 4_655 ?
C64 C63 C104 121.6(9) . 4_655 ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.2(10) . . ?
C65 C64 H64 119.9 . . ?
C60 C65 H65 119.7 . . ?
C64 C65 C60 120.6(10) . . ?
C64 C65 H65 119.7 . . ?
C96 C66 C67 121.1(10) 1_565 . ?
C96 C66 C97 119.1(8) 1_565 1_565 ?
C97 C66 C67 119.6(9) 1_565 . ?
C68 C67 C66 120.7(9) . . ?
C68 C67 C71 116.4(7) . . ?
C71 C67 C66 122.6(10) . . ?
C67 C68 H68 119.9 . . ?
C67 C68 C69 120.2(9) . . ?
C69 C68 H68 119.9 . . ?
N5 C69 C68 123.0(9) . . ?
N5 C69 H69 118.5 . . ?
C68 C69 H69 118.5 . . ?
N5 C70 H70 118.0 . . ?
N5 C70 C71 124.0(9) . . ?
C71 C70 H70 118.0 . . ?
C67 C71 C70 119.2(9) . . ?
C67 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
N6 C72 H72 118.9 . . ?
N6 C72 C73 122.1(8) . . ?
C73 C72 H72 118.9 . . ?
C72 C73 H73 119.5 . . ?
C74 C73 C72 120.9(8) . . ?
C74 C73 H73 119.5 . . ?
C73 C74 C75 116.9(7) . . ?
C73 C74 C77 121.1(8) . . ?
C75 C74 C77 121.9(8) . . ?
C74 C75 H75 119.7 . . ?
C74 C75 C76 120.6(8) . . ?
C76 C75 H75 119.7 . . ?
N6 C76 C75 121.3(8) . . ?
N6 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C78 C77 C74 123.2(8) . . ?
C78 C77 C82 117.5(7) . . ?
C82 C77 C74 119.3(8) . . ?
C77 C78 H78 119.5 . . ?
C77 C78 C79 121.1(9) . . ?
C79 C78 H78 119.5 . . ?
C78 C79 C87 116.3(8) . . ?
C80 C79 C78 121.6(9) . . ?
C80 C79 C87 122.1(7) . . ?
O8 C80 C79 122.8(9) . . ?
O8 C80 C81 119.1(8) . . ?
C79 C80 C81 118.1(7) . . ?
C80 C81 C83 120.4(7) . . ?
C82 C81 C80 117.5(9) . . ?
C82 C81 C83 121.9(9) . . ?
C77 C82 H82 117.9 . . ?
C81 C82 C77 124.3(9) . . ?
C81 C82 H82 117.9 . . ?
C81 C83 C84 112.4(7) . . ?
C81 C83 C86 111.4(7) . . ?
C85 C83 C81 108.5(9) . . ?
C85 C83 C84 109.5(7) . . ?
C85 C83 C86 108.0(8) . . ?
C86 C83 C84 106.9(9) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N7 C87 C79 123.6(9) . . ?
N7 C87 H87 118.2 . . ?
C79 C87 H87 118.2 . . ?
N7 C88 H88 107.2 . . ?
N7 C88 C93 105.8(8) . . ?
C89 C88 N7 116.3(7) . . ?
C89 C88 H88 107.2 . . ?
C89 C88 C93 112.8(7) . . ?
C93 C88 H88 107.2 . . ?
C88 C89 H89A 109.6 . . ?
C88 C89 H89B 109.6 . . ?
C88 C89 C90 110.1(7) . . ?
H89A C89 H89B 108.2 . . ?
C90 C89 H89A 109.6 . . ?
C90 C89 H89B 109.6 . . ?
C89 C90 H90A 109.0 . . ?
C89 C90 H90B 109.0 . . ?
H90A C90 H90B 107.8 . . ?
C91 C90 C89 112.8(9) . . ?
C91 C90 H90A 109.0 . . ?
C91 C90 H90B 109.0 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 C92 110.9(9) . . ?
H91A C91 H91B 108.0 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C91 C92 H92A 109.9 . . ?
C91 C92 H92B 109.9 . . ?
H92A C92 H92B 108.3 . . ?
C93 C92 C91 109.0(7) . . ?
C93 C92 H92A 109.9 . . ?
C93 C92 H92B 109.9 . . ?
N8 C93 C88 106.1(7) . . ?
N8 C93 C92 115.7(8) . . ?
N8 C93 H93 109.0 . . ?
C88 C93 H93 109.0 . . ?
C92 C93 C88 107.8(9) . . ?
C92 C93 H93 109.0 . . ?
N8 C94 H94 118.1 . . ?
N8 C94 C95 123.8(9) . . ?
C95 C94 H94 118.1 . . ?
C96 C95 C94 116.0(9) . . ?
C96 C95 C99 118.5(9) . . ?
C99 C95 C94 125.4(7) . . ?
C66 C96 C95 121.1(10) 1_545 . ?
C66 C96 H96 119.4 1_545 . ?
C95 C96 H96 119.4 . . ?
C66 C97 H97 118.7 1_545 . ?
C66 C97 C98 122.5(9) 1_545 . ?
C98 C97 H97 118.7 . . ?
C97 C98 C100 120.5(9) . . ?
C99 C98 C97 118.7(9) . . ?
C99 C98 C100 120.7(7) . . ?
O9 C99 C95 118.5(8) . . ?
O9 C99 C98 121.6(9) . . ?
C98 C99 C95 120.0(7) . . ?
C98 C100 C102 113.7(8) . . ?
C101 C100 C98 109.7(8) . . ?
C101 C100 C102 107.8(9) . . ?
C101 C100 C103 108.9(8) . . ?
C103 C100 C98 111.1(9) . . ?
C103 C100 C102 105.5(8) . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C100 C102 H10G 109.5 . . ?
C100 C102 H10H 109.5 . . ?
C100 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C100 C103 H10J 109.5 . . ?
C100 C103 H10K 109.5 . . ?
C100 C103 H10L 109.5 . . ?
H10J C103 H10K 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
O10 C104 Cd2 57.6(4) . . ?
O10 C104 C63 115.9(8) . 4_655 ?
O11 C104 Cd2 66.3(5) . . ?
O11 C104 O10 123.8(8) . . ?
O11 C104 C63 120.3(9) . 4_655 ?
C63 C104 Cd2 171.4(6) 4_655 . ?
O1 V1A N1 86.7(3) . . ?
O1 V1A N2 148.3(4) . . ?
O2 V1A O1 90.4(3) . . ?
O2 V1A N1 142.9(4) . . ?
O2 V1A N2 87.2(3) . . ?
N2 V1A N1 76.6(3) . . ?
O13A V1A O1 106.4(5) . . ?
O13A V1A O2 110.1(5) . . ?
O13A V1A N1 106.3(5) . . ?
O13A V1A N2 104.2(5) . . ?
O8 V2A N7 85.1(3) . . ?
O8 V2A N8 138.9(3) . . ?
O9 V2A O8 86.5(3) . . ?
O9 V2A N7 148.2(4) . . ?
O9 V2A N8 86.7(3) . . ?
N7 V2A N8 79.9(3) . . ?
O14A V2A O8 111.8(4) . . ?
O14A V2A O9 105.4(4) . . ?
O14A V2A N7 106.2(4) . . ?
O14A V2A N8 109.1(4) . . ?
O1 V1B N2 144.8(4) . . ?
O2 V1B O1 86.6(3) . . ?
O2 V1B N1 149.1(5) . . ?
O2 V1B N2 86.2(4) . . ?
N1 V1B O1 88.8(3) . . ?
N1 V1B N2 80.2(4) . . ?
O13B V1B O1 113.3(6) . . ?
O13B V1B O2 110.3(6) . . ?
O13B V1B N1 99.6(6) . . ?
O13B V1B N2 101.5(5) . . ?
O8 V2B O9 89.4(3) . . ?
O8 V2B N7 82.6(3) . . ?
O8 V2B N8 140.5(4) . . ?
O9 V2B N7 132.7(4) . . ?
O9 V2B N8 84.0(3) . . ?
N8 V2B N7 74.0(3) . . ?
O14B V2B O8 106.8(7) . . ?
O14B V2B O9 109.8(7) . . ?
O14B V2B N7 117.2(6) . . ?
O14B V2B N8 112.1(6) . . ?
V1B O13B V1B 166.9(14) 4_656 . ?
V2B O14B V2B 162.9(17) . 4_755 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O3 C39 O4 -5.0(8) . . . . ?
Cd1 O3 C39 C40 177.2(7) . . . . ?
Cd1 O4 C39 O3 5.5(9) . . . . ?
Cd1 O4 C39 C40 -176.7(6) . . . . ?
Cd1 O6 C53 O7 -130(2) . . . . ?
Cd1 O6 C53 C54 48(3) . . . . ?
Cd1 O7 C53 O6 9.6(9) 4_656 . . . ?
Cd1 O7 C53 C54 -168.6(5) 4_656 . . . ?
Cd1 N3 C34 C33 171.1(7) . . . . ?
Cd1 N3 C35 C36 -170.1(7) . . . . ?
Cd1 N4 C37 C13 180.0(12) . . . 1_545 ?
Cd1 N4 C38 C12 177.4(12) . . . 1_545 ?
Cd2 O5 C52 O12 2.5(9) . . . 4_755 ?
Cd2 O5 C52 C49 -177.2(6) . . . . ?
Cd2 O10 C104 O11 4.5(11) . . . . ?
Cd2 O10 C104 C63 -173.6(7) . . . 4_655 ?
Cd2 O11 C104 O10 -4.2(10) . . . . ?
Cd2 O11 C104 C63 173.8(9) . . . 4_655 ?
Cd2 N5 C69 C68 -175.6(8) . . . . ?
Cd2 N5 C70 C71 174.2(9) . . . . ?
Cd2 N6 C72 C73 175.4(8) . . . . ?
Cd2 N6 C76 C75 -177.0(7) . . . . ?
O1 C1 C2 C3 177.0(10) . . . . ?
O1 C1 C2 C7 -3.6(16) . . . . ?
O1 C1 C6 C5 -177.7(11) . . . . ?
O1 C1 C6 C14 2.1(18) . . . . ?
O1 V1B O13B V1B -44.9(3) . . . 4_656 ?
O2 V1B O13B V1B -140.0(3) . . . 4_656 ?
O3 C39 C40 C41 176.8(8) . . . . ?
O3 C39 C40 C45 -0.3(13) . . . . ?
O4 C39 C40 C41 -1.2(12) . . . . ?
O4 C39 C40 C45 -178.3(8) . . . . ?
O6 C53 C54 C55 -173.6(8) . . . . ?
O6 C53 C54 C59 4.6(13) . . . . ?
O7 C53 C54 C55 4.6(11) . . . . ?
O7 C53 C54 C59 -177.1(8) . . . . ?
O8 C80 C81 C82 -176.9(8) . . . . ?
O8 C80 C81 C83 -1.1(12) . . . . ?
O8 V2B O14B V2B -138.2(3) . . . 4_755 ?
O9 V2B O14B V2B -42.6(3) . . . 4_755 ?
N1 C15 C16 C17 -178.2(9) . . . . ?
N1 C15 C20 N2 -46.4(10) . . . . ?
N1 C15 C20 C19 -175.4(8) . . . . ?
N1 V1B O13B V1B 48.0(3) . . . 4_656 ?
N2 C21 C22 C23 179.7(10) . . . . ?
N2 C21 C22 C27 4.3(17) . . . . ?
N2 V1B O13B V1B 129.8(3) . . . 4_656 ?
N3 C35 C36 C32 0.3(14) . . . . ?
N5 C70 C71 C67 3.1(18) . . . . ?
N6 C72 C73 C74 0.7(16) . . . . ?
N7 C88 C89 C90 -176.3(8) . . . . ?
N7 C88 C93 N8 -46.7(9) . . . . ?
N7 C88 C93 C92 -171.3(7) . . . . ?
N7 V2B O14B V2B 131.6(4) . . . 4_755 ?
N8 C94 C95 C96 -172.6(10) . . . . ?
N8 C94 C95 C99 4.4(16) . . . . ?
N8 V2B O14B V2B 48.9(4) . . . 4_755 ?
C1 C2 C3 C4 1.8(16) . . . . ?
C1 C2 C7 C8 60.4(13) . . . . ?
C1 C2 C7 C9 179.7(10) . . . . ?
C1 C2 C7 C10 -61.7(13) . . . . ?
C1 C6 C14 N1 6(2) . . . . ?
C2 C1 C6 C5 3.4(17) . . . . ?
C2 C1 C6 C14 -176.8(10) . . . . ?
C2 C3 C4 C5 1.3(17) . . . . ?
C2 C3 C4 C11 178.6(10) . . . . ?
C3 C2 C7 C8 -120.2(11) . . . . ?
C3 C2 C7 C9 -0.9(15) . . . . ?
C3 C2 C7 C10 117.7(11) . . . . ?
C3 C4 C5 C6 -2.1(17) . . . . ?
C3 C4 C11 C12 18.0(18) . . . . ?
C3 C4 C11 C13 -160.7(12) . . . . ?
C4 C5 C6 C1 -0.2(18) . . . . ?
C4 C5 C6 C14 180.0(11) . . . . ?
C4 C11 C12 C38 -178.7(14) . . . 1_565 ?
C4 C11 C13 C37 176.2(13) . . . 1_565 ?
C5 C4 C11 C12 -164.8(13) . . . . ?
C5 C4 C11 C13 16.6(17) . . . . ?
C5 C6 C14 N1 -174.0(12) . . . . ?
C6 C1 C2 C3 -4.1(15) . . . . ?
C6 C1 C2 C7 175.3(10) . . . . ?
C7 C2 C3 C4 -177.6(10) . . . . ?
C11 C4 C5 C6 -179.5(10) . . . . ?
C12 C11 C13 C37 -3(2) . . . 1_565 ?
C13 C11 C12 C38 0(2) . . . 1_565 ?
C14 N1 C15 C16 -31.0(16) . . . . ?
C14 N1 C15 C20 -153.6(10) . . . . ?
C15 N1 C14 C6 -176.2(10) . . . . ?
C15 C16 C17 C18 58.5(13) . . . . ?
C16 C15 C20 N2 -172.7(9) . . . . ?
C16 C15 C20 C19 58.3(12) . . . . ?
C16 C17 C18 C19 -57.6(14) . . . . ?
C17 C18 C19 C20 55.9(13) . . . . ?
C18 C19 C20 N2 -178.6(9) . . . . ?
C18 C19 C20 C15 -56.1(12) . . . . ?
C20 N2 C21 C22 -173.9(9) . . . . ?
C20 C15 C16 C17 -58.2(12) . . . . ?
C21 N2 C20 C15 -134.8(11) . . . . ?
C21 N2 C20 C19 -10.4(16) . . . . ?
C21 C22 C23 C24 -174.5(9) . . . . ?
C21 C22 C27 O2 -9.1(16) . . . . ?
C21 C22 C27 C26 171.1(10) . . . . ?
C22 C23 C24 C25 0.5(15) . . . . ?
C22 C23 C24 C32 175.7(9) . . . . ?
C23 C22 C27 O2 175.6(10) . . . . ?
C23 C22 C27 C26 -4.3(15) . . . . ?
C23 C24 C25 C26 1.1(15) . . . . ?
C23 C24 C32 C33 -12.9(14) . . . . ?
C23 C24 C32 C36 171.4(9) . . . . ?
C24 C25 C26 C27 -4.1(15) . . . . ?
C24 C25 C26 C28 175.4(9) . . . . ?
C24 C32 C33 C34 -172.7(9) . . . . ?
C24 C32 C36 C35 173.8(8) . . . . ?
C25 C24 C32 C33 162.2(9) . . . . ?
C25 C24 C32 C36 -13.6(13) . . . . ?
C25 C26 C27 O2 -174.2(10) . . . . ?
C25 C26 C27 C22 5.7(16) . . . . ?
C25 C26 C28 C29 -122.9(10) . . . . ?
C25 C26 C28 C30 -4.6(15) . . . . ?
C25 C26 C28 C31 114.6(11) . . . . ?
C27 C22 C23 C24 1.1(15) . . . . ?
C27 C26 C28 C29 56.6(13) . . . . ?
C27 C26 C28 C30 175.0(10) . . . . ?
C27 C26 C28 C31 -65.9(13) . . . . ?
C28 C26 C27 O2 6.3(16) . . . . ?
C28 C26 C27 C22 -173.9(10) . . . . ?
C32 C24 C25 C26 -174.1(9) . . . . ?
C32 C33 C34 N3 -2.6(14) . . . . ?
C33 C32 C36 C35 -2.1(13) . . . . ?
C34 N3 C35 C36 0.5(13) . . . . ?
C35 N3 C34 C33 0.6(12) . . . . ?
C36 C32 C33 C34 3.3(14) . . . . ?
C37 N4 C38 C12 1(2) . . . 1_545 ?
C38 N4 C37 C13 -4(2) . . . 1_545 ?
C39 C40 C41 C42 -178.0(8) . . . . ?
C39 C40 C45 C44 178.3(8) . . . . ?
C40 C41 C42 C43 0.4(15) . . . . ?
C41 C40 C45 C44 1.1(14) . . . . ?
C41 C42 C43 C44 -0.3(14) . . . . ?
C41 C42 C43 C46 177.9(9) . . . . ?
C42 C43 C44 C45 0.6(14) . . . . ?
C42 C43 C46 C47 29.9(13) . . . . ?
C42 C43 C46 C51 -150.5(9) . . . . ?
C43 C44 C45 C40 -1.1(15) . . . . ?
C43 C46 C47 C48 -175.8(9) . . . . ?
C43 C46 C51 C50 176.6(8) . . . . ?
C44 C43 C46 C47 -152.0(9) . . . . ?
C44 C43 C46 C51 27.6(14) . . . . ?
C45 C40 C41 C42 -0.8(14) . . . . ?
C46 C43 C44 C45 -177.5(8) . . . . ?
C46 C47 C48 C49 -2.8(15) . . . . ?
C47 C46 C51 C50 -3.8(14) . . . . ?
C47 C48 C49 C50 0.0(14) . . . . ?
C47 C48 C49 C52 177.6(8) . . . . ?
C48 C49 C50 C51 0.8(13) . . . . ?
C48 C49 C52 O5 -9.5(12) . . . . ?
C48 C49 C52 O12 170.9(8) . . . 4_755 ?
C49 C50 C51 C46 1.1(13) . . . . ?
C50 C49 C52 O5 168.1(8) . . . . ?
C50 C49 C52 O12 -11.6(12) . . . 4_755 ?
C51 C46 C47 C48 4.6(14) . . . . ?
C52 C49 C50 C51 -176.7(8) . . . . ?
C53 C54 C55 C56 -178.4(8) . . . . ?
C53 C54 C59 C58 -179.8(8) . . . . ?
C54 C55 C56 C57 -3.0(15) . . . . ?
C55 C54 C59 C58 -1.5(14) . . . . ?
C55 C56 C57 C58 1.0(15) . . . . ?
C55 C56 C57 C60 179.5(9) . . . . ?
C56 C57 C58 C59 0.7(15) . . . . ?
C56 C57 C60 C61 -32.2(14) . . . . ?
C56 C57 C60 C65 144.1(11) . . . . ?
C57 C58 C59 C54 -0.5(15) . . . . ?
C57 C60 C61 C62 177.6(9) . . . . ?
C57 C60 C65 C64 176.8(12) . . . . ?
C58 C57 C60 C61 146.1(10) . . . . ?
C58 C57 C60 C65 -37.6(16) . . . . ?
C59 C54 C55 C56 3.3(14) . . . . ?
C60 C57 C58 C59 -177.6(9) . . . . ?
C60 C61 C62 C63 2.5(16) . . . . ?
C61 C60 C65 C64 -6.8(19) . . . . ?
C61 C62 C63 C64 -0.6(17) . . . . ?
C61 C62 C63 C104 175.2(9) . . . 4_655 ?
C62 C63 C64 C65 -5(2) . . . . ?
C63 C64 C65 C60 9(2) . . . . ?
C65 C60 C61 C62 1.2(16) . . . . ?
C66 C67 C68 C69 174.9(10) . . . . ?
C66 C67 C71 C70 -176.0(10) . . . . ?
C66 C97 C98 C99 2.1(14) 1_545 . . . ?
C66 C97 C98 C100 -174.0(9) 1_545 . . . ?
C67 C68 C69 N5 -0.4(16) . . . . ?
C68 C67 C71 C70 -2.1(15) . . . . ?
C69 N5 C70 C71 -2.6(16) . . . . ?
C70 N5 C69 C68 1.2(15) . . . . ?
C71 C67 C68 C69 0.9(15) . . . . ?
C72 N6 C76 C75 0.4(14) . . . . ?
C72 C73 C74 C75 1.8(15) . . . . ?
C72 C73 C74 C77 -175.3(9) . . . . ?
C73 C74 C75 C76 -3.3(14) . . . . ?
C73 C74 C77 C78 -31.6(14) . . . . ?
C73 C74 C77 C82 148.6(9) . . . . ?
C74 C75 C76 N6 2.2(15) . . . . ?
C74 C77 C78 C79 -179.9(8) . . . . ?
C74 C77 C82 C81 -178.4(8) . . . . ?
C75 C74 C77 C78 151.4(9) . . . . ?
C75 C74 C77 C82 -28.4(13) . . . . ?
C76 N6 C72 C73 -1.8(15) . . . . ?
C77 C74 C75 C76 173.9(9) . . . . ?
C77 C78 C79 C80 -0.9(14) . . . . ?
C77 C78 C79 C87 179.5(8) . . . . ?
C78 C77 C82 C81 1.8(13) . . . . ?
C78 C79 C80 O8 178.4(8) . . . . ?
C78 C79 C80 C81 0.4(13) . . . . ?
C78 C79 C87 N7 -173.7(9) . . . . ?
C79 C80 C81 C82 1.2(12) . . . . ?
C79 C80 C81 C83 177.0(8) . . . . ?
C80 O8 V2B O9 -172.9(7) . . . . ?
C80 O8 V2B N7 53.8(7) . . . . ?
C80 O8 V2B N8 107.2(8) . . . . ?
C80 O8 V2B O14B -62.4(10) . . . . ?
C80 C79 C87 N7 6.8(14) . . . . ?
C80 C81 C82 C77 -2.3(13) . . . . ?
C80 C81 C83 C84 56.4(11) . . . . ?
C80 C81 C83 C85 -64.9(10) . . . . ?
C80 C81 C83 C86 176.4(8) . . . . ?
C82 C77 C78 C79 -0.1(13) . . . . ?
C82 C81 C83 C84 -128.0(9) . . . . ?
C82 C81 C83 C85 110.7(9) . . . . ?
C82 C81 C83 C86 -8.0(12) . . . . ?
C83 C81 C82 C77 -178.1(8) . . . . ?
C87 N7 C88 C89 -14.0(13) . . . . ?
C87 N7 C88 C93 -140.1(9) . . . . ?
C87 C79 C80 O8 -2.1(13) . . . . ?
C87 C79 C80 C81 179.9(8) . . . . ?
C88 N7 C87 C79 -179.0(8) . . . . ?
C88 C89 C90 C91 51.0(11) . . . . ?
C89 C88 C93 N8 -174.9(8) . . . . ?
C89 C88 C93 C92 60.5(10) . . . . ?
C89 C90 C91 C92 -54.5(11) . . . . ?
C90 C91 C92 C93 60.5(11) . . . . ?
C91 C92 C93 N8 180.0(8) . . . . ?
C91 C92 C93 C88 -61.4(10) . . . . ?
C93 N8 C94 C95 -176.4(9) . . . . ?
C93 C88 C89 C90 -53.8(10) . . . . ?
C94 N8 C93 C88 -153.0(9) . . . . ?
C94 N8 C93 C92 -33.5(14) . . . . ?
C94 C95 C96 C66 179.0(9) . . . 1_545 ?
C94 C95 C99 O9 3.7(15) . . . . ?
C94 C95 C99 C98 -176.1(9) . . . . ?
C96 C66 C67 C68 24.1(15) 1_565 . . . ?
C96 C66 C67 C71 -162.3(10) 1_565 . . . ?
C96 C95 C99 O9 -179.4(9) . . . . ?
C96 C95 C99 C98 0.9(14) . . . . ?
C97 C66 C67 C68 -151.9(10) 1_565 . . . ?
C97 C66 C67 C71 21.7(14) 1_565 . . . ?
C97 C98 C99 O9 177.5(9) . . . . ?
C97 C98 C99 C95 -2.8(14) . . . . ?
C97 C98 C100 C101 119.0(9) . . . . ?
C97 C98 C100 C102 -1.8(13) . . . . ?
C97 C98 C100 C103 -120.6(9) . . . . ?
C99 C95 C96 C66 1.8(15) . . . 1_545 ?
C99 C98 C100 C101 -57.0(11) . . . . ?
C99 C98 C100 C102 -177.8(9) . . . . ?
C99 C98 C100 C103 63.4(12) . . . . ?
C100 C98 C99 O9 -6.4(15) . . . . ?
C100 C98 C99 C95 173.3(8) . . . . ?
C104 C63 C64 C65 179.3(12) 4_655 . . . ?
V1A O1 C1 C2 146.8(8) . . . . ?
V1A O1 C1 C6 -32.1(15) . . . . ?
V1A O2 C27 C22 18.1(17) . . . . ?
V1A O2 C27 C26 -162.1(8) . . . . ?
V1A N1 C14 C6 12.6(17) . . . . ?
V1A N1 C15 C16 140.9(8) . . . . ?
V1A N1 C15 C20 18.3(10) . . . . ?
V1A N2 C20 C15 55.9(9) . . . . ?
V1A N2 C20 C19 -179.7(7) . . . . ?
V1A N2 C21 C22 -6.5(16) . . . . ?
V2A O8 C80 C79 11.2(13) . . . . ?
V2A O8 C80 C81 -170.8(6) . . . . ?
V2A O8 V2B O9 68.2(3) . . . . ?
V2A O8 V2B N7 -65.1(3) . . . . ?
V2A O8 V2B N8 -11.7(5) . . . . ?
V2A O8 V2B O14B 178.7(7) . . . . ?
V2A O9 C99 C95 -33.8(13) . . . . ?
V2A O9 C99 C98 146.0(8) . . . . ?
V2A N7 C87 C79 -19.2(15) . . . . ?
V2A N7 C88 C89 -177.9(6) . . . . ?
V2A N7 C88 C93 56.0(8) . . . . ?
V2A N8 C93 C88 17.3(10) . . . . ?
V2A N8 C93 C92 136.8(7) . . . . ?
V2A N8 C94 C95 14.2(15) . . . . ?
V1B O1 C1 C2 -169.3(7) . . . . ?
V1B O1 C1 C6 11.9(16) . . . . ?
V1B O2 C27 C22 -24.4(15) . . . . ?
V1B O2 C27 C26 155.5(8) . . . . ?
V1B N1 C14 C6 -26.7(17) . . . . ?
V1B N1 C15 C16 175.4(8) . . . . ?
V1B N1 C15 C20 52.8(9) . . . . ?
V1B N2 C20 C15 21.8(10) . . . . ?
V1B N2 C20 C19 146.2(8) . . . . ?
V1B N2 C21 C22 30.3(15) . . . . ?
V2B O8 C80 C79 -42.2(11) . . . . ?
V2B O8 C80 C81 135.7(7) . . . . ?
V2B O9 C99 C95 21.9(15) . . . . ?
V2B O9 C99 C98 -158.3(7) . . . . ?
V2B N7 C87 C79 23.2(12) . . . . ?
V2B N7 C88 C89 144.1(7) . . . . ?
V2B N7 C88 C93 18.0(9) . . . . ?
V2B N8 C93 C88 57.6(9) . . . . ?
V2B N8 C93 C92 177.0(7) . . . . ?
V2B N8 C94 C95 -30.5(13) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 -15 -2 0.0508 1.0064 -15.0046 -2.0045 -0.4031 -0.8833 0.0213
-2 15 -2 0.0708 -2.0019 15.0059 -1.9958 0.3587 0.8825 -0.2488
2 0 18 0.0264 1.9822 -0.0087 18.0022 0.0091 0.1126 0.9717
-2 0 -18 0.0396 -1.9822 0.0087 -18.0022 -0.0091 -0.1126 -0.9717
-11 -3 4 0.0639 -10.9926 -3.0163 4.0040 -0.9698 0.3598 -0.0026
11 3 -4 0.0639 10.9926 3.0163 -4.0040 0.9698 -0.3598 0.0026
4 3 -17 0.0427 4.0104 3.0163 -17.0035 0.5395 -0.1992 -0.8153
0 0 19 0.0219 -0.0169 -0.0116 19.0031 -0.1513 0.2108 0.9815
-10 7 3 0.0708 -9.9962 6.9901 3.0060 -0.5554 0.8502 -0.1024

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.111 0.000 0.000 1057 240 ' '
2 -0.050 0.500 0.000 737 192 ' '
3 0.029 0.500 0.500 737 193 ' '
4 0.111 1.000 0.500 1057 239 ' '
_platon_squeeze_details          ?

