# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_mof1_sq
_audit_block_doi                 10.5517/cc14hyvf
_database_code_depnum_ccdc_archive 'CCDC 1058025'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_audit_creation_date             2015-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H110 Cd2 N8 O15 Ti2'
_chemical_formula_sum            'C86 H110 Cd2 N8 O15 Ti2'
_chemical_formula_weight         1816.41
_chemical_absolute_configuration rmad
_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'
Ti Ti 0.2191 1.8069 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   13.9325(12)
_cell_length_b                   26.873(2)
_cell_length_c                   27.147(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10164.2(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.751
_exptl_absorpt_coefficient_mu    5.059
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3768
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.1172
_diffrn_reflns_Laue_measured_fraction_full 0.822
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28745
_diffrn_reflns_point_group_measured_fraction_full 0.747
_diffrn_reflns_point_group_measured_fraction_max 0.765
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         3.256
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.822
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.670
_reflns_Friedel_fraction_full    0.658
_reflns_Friedel_fraction_max     0.675
_reflns_number_gt                9509
_reflns_number_total             13756
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 2773 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         13756
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      0.895
_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)+(0.0294P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1307
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C83-C84
 1.51 with sigma of 0.02
3. Rigid bond restraints
 O12, C83
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C83 \\sim C84: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O12 \\sim C83: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.08
5. Rigid body (RIGU) restrains
 C83, C84
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N5(H5), N6(H6), C1(H1A), C2(H2A), C39(H39), C40(H40)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C23(H23A,
 H23B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B),
 C45(H45A,H45B), C61(H61A,H61B)
6.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C9(H9), C19(H19), C20(H20), C21(H21), C22(H22), C27(H27), C25(H25),
 C35(H35), C36(H36), C37(H37), C38(H38), C47(H47), C50(H50), C57(H57), C58(H58),
  C59(H59), C60(H60), C65(H65), C63(H63), C76(H76), C75(H75), C74(H74), C73(H73)
6.d Fitted hexagon refined as free rotating group:
 C13(C12,C11,C10,C9,C8), C24(C29,C28,C27,C26,C25), C48(C47,C46,C51,C49,C50),
 C62(C67,C66,C65,C64,C63)
6.e Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C),
 C71(H71A,H71B,H71C), C70(H70A,H70B,H70C), C69(H69A,H69B,H69C), C80(H80A,H80B,
 H80C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.30793(7) 0.62932(3) 1.04194(3) 0.0686(2) Uani 1 1 d . . . . .
Cd2 Cd -0.09235(7) 0.78380(3) 0.86201(3) 0.0749(3) Uani 1 1 d . . . . .
Ti1 Ti 0.68726(14) 0.44401(5) 0.78086(6) 0.0489(4) Uani 1 1 d . . . . .
Ti2 Ti 0.55557(13) 0.52149(5) 0.69699(5) 0.0468(4) Uani 1 1 d . . . . .
O2 O 0.6632(5) 0.37657(19) 0.7681(2) 0.0533(15) Uani 1 1 d . . . . .
O1 O 0.7768(6) 0.4287(2) 0.8325(2) 0.0618(19) Uani 1 1 d . . . . .
O3 O 0.5953(5) 0.5100(2) 0.6318(2) 0.0539(15) Uani 1 1 d . . . . .
O4 O 0.4591(5) 0.5716(2) 0.6799(2) 0.0534(16) Uani 1 1 d . . . . .
O5 O 0.6220(5) 0.4727(2) 0.7286(2) 0.0525(15) Uani 1 1 d . . . . .
O6 O 0.5897(6) 0.4604(2) 0.8250(2) 0.0597(17) Uani 1 1 d . . . . .
O7 O 0.6431(5) 0.5697(2) 0.7169(3) 0.0606(17) Uani 1 1 d . . . . .
O8 O 1.3530(9) 0.5535(4) 1.0758(5) 0.109(4) Uani 1 1 d . . . . .
O9 O 1.4049(9) 0.5674(4) 0.9999(5) 0.123(4) Uani 1 1 d . . . . .
O10 O -0.1320(10) 0.8005(6) 0.7830(4) 0.128(5) Uani 1 1 d . . . . .
O11 O -0.1873(13) 0.7298(5) 0.8076(4) 0.145(5) Uani 1 1 d . . . . .
O12 O 0.0242(10) 0.8505(4) 0.8667(6) 0.146(5) Uani 1 1 d . U . . .
O13 O -0.0421(8) 0.8337(3) 0.9308(6) 0.122(4) Uani 1 1 d . . . . .
O14 O -0.2325(7) 0.8253(3) 0.8895(3) 0.087(3) Uani 1 1 d . . . . .
O15 O -0.3555(9) 0.8214(5) 0.9350(4) 0.133(4) Uani 1 1 d . . . . .
N1 N 0.7683(6) 0.5145(3) 0.7837(3) 0.0555(19) Uani 1 1 d . . . . .
H1 H 0.7312 0.5392 0.7638 0.067 Uiso 1 1 calc R . . . .
N2 N 0.8089(6) 0.4311(2) 0.7272(3) 0.0530(18) Uani 1 1 d . . . . .
H2 H 0.8566 0.4086 0.7434 0.064 Uiso 1 1 calc R . . . .
N3 N 0.6825(8) 0.1838(3) 0.5223(3) 0.070(3) Uani 1 1 d . . . . .
N4 N 1.1875(8) 0.5842(3) 1.0016(4) 0.074(3) Uani 1 1 d . . . . .
N5 N 0.4449(6) 0.4624(3) 0.6773(3) 0.0529(18) Uani 1 1 d . . . . .
H5 H 0.4004 0.4773 0.6524 0.064 Uiso 1 1 calc R . . . .
N6 N 0.4616(6) 0.5170(3) 0.7627(3) 0.057(2) Uani 1 1 d . . . . .
H6 H 0.4949 0.4958 0.7877 0.068 Uiso 1 1 calc R . . . .
N7 N 0.6109(9) 0.2775(3) 0.4220(3) 0.075(3) Uani 1 1 d . . . . .
N8 N 0.0400(8) 0.7397(3) 0.8295(4) 0.077(3) Uani 1 1 d . . . . .
C1 C 0.8625(9) 0.5102(3) 0.7607(4) 0.065(3) Uani 1 1 d . . . . .
H1A H 0.9052 0.4927 0.7847 0.078 Uiso 1 1 calc R . . . .
C77 C 0.5762(12) 0.4506(6) 0.8746(4) 0.102(5) Uani 1 1 d . . . . .
H77A H 0.6281 0.4659 0.8937 0.152 Uiso 1 1 calc GR . . . .
H77B H 0.5765 0.4145 0.8801 0.152 Uiso 1 1 calc GR . . . .
H77C H 0.5144 0.4644 0.8852 0.152 Uiso 1 1 calc GR . . . .
C2 C 0.8589(7) 0.4792(3) 0.7152(4) 0.058(2) Uani 1 1 d . . . . .
H2A H 0.8184 0.4972 0.6906 0.070 Uiso 1 1 calc R . . . .
C3 C 0.9620(9) 0.4716(5) 0.6915(5) 0.085(4) Uani 1 1 d . . . . .
H3A H 1.0038 0.4541 0.7153 0.102 Uiso 1 1 calc R . . . .
H3B H 0.9560 0.4503 0.6618 0.102 Uiso 1 1 calc R . . . .
C4 C 1.0087(12) 0.5207(6) 0.6771(6) 0.110(5) Uani 1 1 d . . . . .
H4A H 0.9713 0.5374 0.6509 0.132 Uiso 1 1 calc R . . . .
H4B H 1.0749 0.5152 0.6651 0.132 Uiso 1 1 calc R . . . .
C5 C 1.0092(11) 0.5530(6) 0.7254(7) 0.106(5) Uani 1 1 d . . . . .
H5A H 1.0518 0.5368 0.7498 0.128 Uiso 1 1 calc R . . . .
H5B H 1.0373 0.5860 0.7176 0.128 Uiso 1 1 calc R . . . .
C6 C 0.9095(10) 0.5612(4) 0.7495(6) 0.091(4) Uani 1 1 d . . . . .
H6A H 0.9168 0.5804 0.7804 0.109 Uiso 1 1 calc R . . . .
H6B H 0.8679 0.5805 0.7269 0.109 Uiso 1 1 calc R . . . .
C7 C 0.7757(8) 0.4063(3) 0.6811(4) 0.059(3) Uani 1 1 d . . . . .
H7A H 0.8323 0.3998 0.6601 0.071 Uiso 1 1 calc R . . . .
H7B H 0.7335 0.4297 0.6631 0.071 Uiso 1 1 calc R . . . .
C78 C 0.6495(11) 0.6208(4) 0.7065(8) 0.119(7) Uani 1 1 d . . . . .
H78A H 0.6705 0.6388 0.7360 0.178 Uiso 1 1 calc GR . . . .
H78B H 0.5865 0.6333 0.6962 0.178 Uiso 1 1 calc GR . . . .
H78C H 0.6961 0.6262 0.6799 0.178 Uiso 1 1 calc GR . . . .
C13 C 0.6678(5) 0.34471(16) 0.73025(17) 0.051(2) Uani 1 1 d . . . . .
C12 C 0.6174(4) 0.30010(18) 0.73205(17) 0.051(2) Uani 1 1 d G . . . .
C11 C 0.6200(4) 0.26769(15) 0.6922(2) 0.057(2) Uani 1 1 d G . . . .
H11 H 0.5856 0.2372 0.6934 0.069 Uiso 1 1 calc R . . . .
C10 C 0.6729(5) 0.27989(18) 0.65048(17) 0.058(2) Uani 1 1 d G . . . .
C9 C 0.7233(5) 0.3245(2) 0.64868(18) 0.063(3) Uani 1 1 d G . . . .
H9 H 0.7595 0.3328 0.6202 0.076 Uiso 1 1 calc R . . . .
C8 C 0.7208(4) 0.35690(16) 0.6886(2) 0.054(2) Uani 1 1 d G . . . .
C14 C 0.5558(9) 0.2863(3) 0.7775(4) 0.063(3) Uani 1 1 d . . . . .
C15 C 0.4752(9) 0.3251(4) 0.7856(5) 0.073(3) Uani 1 1 d . . . . .
H15A H 0.5038 0.3573 0.7944 0.110 Uiso 1 1 calc GR . . . .
H15B H 0.4331 0.3139 0.8123 0.110 Uiso 1 1 calc GR . . . .
H15C H 0.4378 0.3287 0.7552 0.110 Uiso 1 1 calc GR . . . .
C16 C 0.6196(9) 0.2843(4) 0.8242(4) 0.074(3) Uani 1 1 d . . . . .
H16A H 0.6603 0.2546 0.8229 0.112 Uiso 1 1 calc GR . . . .
H16B H 0.5787 0.2829 0.8535 0.112 Uiso 1 1 calc GR . . . .
H16C H 0.6600 0.3141 0.8256 0.112 Uiso 1 1 calc GR . . . .
C17 C 0.5022(9) 0.2351(3) 0.7724(4) 0.072(3) Uani 1 1 d . . . . .
H17A H 0.4449 0.2394 0.7519 0.108 Uiso 1 1 calc GR . . . .
H17B H 0.4831 0.2233 0.8052 0.108 Uiso 1 1 calc GR . . . .
H17C H 0.5450 0.2107 0.7571 0.108 Uiso 1 1 calc GR . . . .
C18 C 0.6769(8) 0.2468(3) 0.6062(4) 0.058(2) Uani 1 1 d . . . . .
C19 C 0.7421(10) 0.2510(4) 0.5700(5) 0.083(4) Uani 1 1 d . . . . .
H19 H 0.7904 0.2757 0.5733 0.100 Uiso 1 1 calc R . . . .
C20 C 0.7432(10) 0.2222(4) 0.5296(5) 0.085(4) Uani 1 1 d . . . . .
H20 H 0.7892 0.2293 0.5047 0.102 Uiso 1 1 calc R . . . .
C21 C 0.6146(11) 0.1791(5) 0.5585(6) 0.097(4) Uani 1 1 d . . . . .
H21 H 0.5667 0.1543 0.5546 0.116 Uiso 1 1 calc R . . . .
C22 C 0.6120(11) 0.2078(4) 0.5994(5) 0.090(4) Uani 1 1 d . . . . .
H22 H 0.5651 0.2014 0.6240 0.108 Uiso 1 1 calc R . . . .
C23 C 0.7699(8) 0.5332(3) 0.8339(4) 0.058(3) Uani 1 1 d . . . . .
H23A H 0.7052 0.5302 0.8488 0.070 Uiso 1 1 calc R . . . .
H23B H 0.7885 0.5687 0.8341 0.070 Uiso 1 1 calc R . . . .
C24 C 0.8416(5) 0.50312(17) 0.8637(2) 0.058(3) Uani 1 1 d . . . . .
C29 C 0.8404(5) 0.45141(18) 0.8628(2) 0.060(3) Uani 1 1 d G . . . .
C28 C 0.9076(5) 0.42463(13) 0.8898(2) 0.065(3) Uani 1 1 d G . . . .
C27 C 0.9761(5) 0.44957(19) 0.9177(2) 0.069(3) Uani 1 1 d G . . . .
H27 H 1.0221 0.4313 0.9361 0.083 Uiso 1 1 calc R . . . .
C26 C 0.9773(5) 0.5013(2) 0.9186(2) 0.064(3) Uani 1 1 d G . . . .
C25 C 0.9100(5) 0.52806(13) 0.8916(2) 0.061(3) Uani 1 1 d G . . . .
H25 H 0.9109 0.5634 0.8922 0.073 Uiso 1 1 calc R . . . .
C30 C 0.9119(13) 0.3659(4) 0.8875(5) 0.095(5) Uani 1 1 d . . . . .
C31 C 0.9249(15) 0.3485(4) 0.8333(6) 0.128(7) Uani 1 1 d . . . . .
H31A H 0.8631 0.3502 0.8162 0.192 Uiso 1 1 calc GR . . . .
H31B H 0.9487 0.3142 0.8328 0.192 Uiso 1 1 calc GR . . . .
H31C H 0.9712 0.3703 0.8167 0.192 Uiso 1 1 calc GR . . . .
C32 C 0.8187(15) 0.3472(4) 0.9075(6) 0.117(6) Uani 1 1 d . . . . .
H32A H 0.8143 0.3553 0.9426 0.175 Uiso 1 1 calc GR . . . .
H32B H 0.8151 0.3111 0.9031 0.175 Uiso 1 1 calc GR . . . .
H32C H 0.7656 0.3631 0.8897 0.175 Uiso 1 1 calc GR . . . .
C33 C 0.9992(16) 0.3457(6) 0.9131(10) 0.175(12) Uani 1 1 d . . . . .
H33A H 1.0538 0.3679 0.9071 0.262 Uiso 1 1 calc GR . . . .
H33B H 1.0138 0.3125 0.9002 0.262 Uiso 1 1 calc GR . . . .
H33C H 0.9868 0.3436 0.9486 0.262 Uiso 1 1 calc GR . . . .
C34 C 1.0513(8) 0.5282(4) 0.9491(4) 0.061(2) Uani 1 1 d . . . . .
C35 C 1.0835(11) 0.5731(5) 0.9327(5) 0.096(5) Uani 1 1 d . . . . .
H35 H 1.0599 0.5863 0.9026 0.115 Uiso 1 1 calc R . . . .
C36 C 1.1519(11) 0.6002(5) 0.9606(6) 0.097(5) Uani 1 1 d . . . . .
H36 H 1.1726 0.6316 0.9485 0.116 Uiso 1 1 calc R . . . .
C37 C 1.1505(9) 0.5405(4) 1.0190(4) 0.070(3) Uani 1 1 d . . . . .
H37 H 1.1717 0.5283 1.0500 0.084 Uiso 1 1 calc R . . . .
C38 C 1.0838(9) 0.5137(4) 0.9931(4) 0.073(3) Uani 1 1 d . . . . .
H38 H 1.0597 0.4838 1.0070 0.088 Uiso 1 1 calc R . . . .
C39 C 0.3874(8) 0.4476(3) 0.7195(4) 0.062(3) Uani 1 1 d . . . . .
H39 H 0.4262 0.4236 0.7394 0.074 Uiso 1 1 calc R . . . .
C40 C 0.3690(7) 0.4929(3) 0.7509(4) 0.060(2) Uani 1 1 d . . . . .
H40 H 0.3287 0.5169 0.7318 0.072 Uiso 1 1 calc R . . . .
C41 C 0.3136(11) 0.4776(4) 0.7984(5) 0.090(4) Uani 1 1 d . . . . .
H41A H 0.3532 0.4546 0.8184 0.107 Uiso 1 1 calc R . . . .
H41B H 0.2991 0.5074 0.8185 0.107 Uiso 1 1 calc R . . . .
C42 C 0.2202(11) 0.4519(5) 0.7827(7) 0.110(5) Uani 1 1 d . . . . .
H42A H 0.1834 0.4426 0.8125 0.133 Uiso 1 1 calc R . . . .
H42B H 0.1808 0.4757 0.7636 0.133 Uiso 1 1 calc R . . . .
C43 C 0.2375(12) 0.4066(5) 0.7524(8) 0.130(8) Uani 1 1 d . . . . .
H43A H 0.1756 0.3914 0.7427 0.156 Uiso 1 1 calc R . . . .
H43B H 0.2744 0.3818 0.7717 0.156 Uiso 1 1 calc R . . . .
C44 C 0.2952(10) 0.4223(5) 0.7056(6) 0.087(4) Uani 1 1 d . . . . .
H44A H 0.3094 0.3924 0.6856 0.105 Uiso 1 1 calc R . . . .
H44B H 0.2557 0.4452 0.6854 0.105 Uiso 1 1 calc R . . . .
C45 C 0.4919(8) 0.4188(3) 0.6539(3) 0.054(2) Uani 1 1 d . . . . .
H45A H 0.4419 0.3937 0.6466 0.064 Uiso 1 1 calc R . . . .
H45B H 0.5366 0.4039 0.6781 0.064 Uiso 1 1 calc R . . . .
C48 C 0.6084(5) 0.39669(16) 0.52939(17) 0.058(3) Uani 1 1 d . . . . .
C47 C 0.5532(5) 0.39123(16) 0.57171(19) 0.057(2) Uani 1 1 d G . . . .
H47 H 0.5189 0.3612 0.5773 0.068 Uiso 1 1 calc R . . . .
C46 C 0.5483(4) 0.42969(18) 0.60586(17) 0.050(2) Uani 1 1 d G . . . .
C51 C 0.5985(5) 0.47361(15) 0.59768(16) 0.053(2) Uani 1 1 d G . . . .
C49 C 0.6537(5) 0.47907(17) 0.55536(18) 0.053(2) Uani 1 1 d G . . . .
C50 C 0.6586(4) 0.4406(2) 0.52121(16) 0.058(2) Uani 1 1 d G . . . .
H50 H 0.6963 0.4443 0.4923 0.069 Uiso 1 1 calc R . . . .
C52 C 0.7105(9) 0.5274(3) 0.5457(4) 0.065(3) Uani 1 1 d . . . . .
C53 C 0.7677(10) 0.5260(4) 0.4966(4) 0.081(4) Uani 1 1 d . . . . .
H53A H 0.8172 0.5002 0.4985 0.122 Uiso 1 1 calc GR . . . .
H53B H 0.7981 0.5584 0.4910 0.122 Uiso 1 1 calc GR . . . .
H53C H 0.7239 0.5186 0.4694 0.122 Uiso 1 1 calc GR . . . .
C54 C 0.6476(10) 0.5735(4) 0.5451(5) 0.080(3) Uani 1 1 d . . . . .
H54A H 0.6061 0.5727 0.5160 0.120 Uiso 1 1 calc GR . . . .
H54B H 0.6881 0.6032 0.5441 0.120 Uiso 1 1 calc GR . . . .
H54C H 0.6078 0.5741 0.5749 0.120 Uiso 1 1 calc GR . . . .
C55 C 0.7863(8) 0.5361(5) 0.5867(4) 0.077(3) Uani 1 1 d . . . . .
H55A H 0.7541 0.5382 0.6187 0.115 Uiso 1 1 calc GR . . . .
H55B H 0.8206 0.5673 0.5802 0.115 Uiso 1 1 calc GR . . . .
H55C H 0.8321 0.5085 0.5870 0.115 Uiso 1 1 calc GR . . . .
C56 C 0.6107(9) 0.3552(3) 0.4933(3) 0.059(3) Uani 1 1 d . . . . .
C57 C 0.5452(9) 0.3174(4) 0.4936(4) 0.073(3) Uani 1 1 d . . . . .
H57 H 0.4965 0.3176 0.5181 0.087 Uiso 1 1 calc R . . . .
C58 C 0.5466(9) 0.2789(4) 0.4598(4) 0.074(3) Uani 1 1 d . . . . .
H58 H 0.5014 0.2527 0.4631 0.089 Uiso 1 1 calc R . . . .
C59 C 0.6713(10) 0.3146(4) 0.4205(4) 0.078(3) Uani 1 1 d . . . . .
H59 H 0.7147 0.3157 0.3935 0.094 Uiso 1 1 calc R . . . .
C60 C 0.6775(10) 0.3524(4) 0.4551(4) 0.077(3) Uani 1 1 d . . . . .
H60 H 0.7272 0.3765 0.4528 0.093 Uiso 1 1 calc R . . . .
C61 C 0.4509(9) 0.5672(3) 0.7839(4) 0.066(3) Uani 1 1 d . . . . .
H61A H 0.5150 0.5830 0.7865 0.080 Uiso 1 1 calc R . . . .
H61B H 0.4239 0.5645 0.8175 0.080 Uiso 1 1 calc R . . . .
C62 C 0.3865(4) 0.59971(19) 0.75305(16) 0.051(2) Uani 1 1 d . . . . .
C67 C 0.3923(4) 0.60012(19) 0.70194(17) 0.051(2) Uani 1 1 d G . . . .
C66 C 0.3278(5) 0.6283(2) 0.67460(13) 0.060(3) Uani 1 1 d G . . . .
C65 C 0.2575(4) 0.6561(2) 0.69838(18) 0.061(3) Uani 1 1 d G . . . .
H65 H 0.2134 0.6753 0.6797 0.073 Uiso 1 1 calc R . . . .
C64 C 0.2517(4) 0.6556(2) 0.74949(19) 0.060(3) Uani 1 1 d G . . . .
C63 C 0.3163(5) 0.6275(2) 0.77683(13) 0.056(2) Uani 1 1 d G . . . .
H63 H 0.3123 0.6272 0.8118 0.067 Uiso 1 1 calc R . . . .
C68 C 0.3340(10) 0.6271(4) 0.6180(4) 0.076(4) Uani 1 1 d . . . . .
C71 C 0.3173(15) 0.5724(5) 0.5994(5) 0.125(6) Uani 1 1 d . . . . .
H71A H 0.3668 0.5505 0.6132 0.188 Uiso 1 1 calc GR . . . .
H71B H 0.3210 0.5716 0.5633 0.188 Uiso 1 1 calc GR . . . .
H71C H 0.2538 0.5609 0.6100 0.188 Uiso 1 1 calc GR . . . .
C70 C 0.4305(12) 0.6512(5) 0.6000(4) 0.100(5) Uani 1 1 d . . . . .
H70A H 0.4364 0.6848 0.6138 0.151 Uiso 1 1 calc GR . . . .
H70B H 0.4307 0.6531 0.5640 0.151 Uiso 1 1 calc GR . . . .
H70C H 0.4847 0.6308 0.6111 0.151 Uiso 1 1 calc GR . . . .
C69 C 0.2509(12) 0.6600(6) 0.5959(5) 0.113(6) Uani 1 1 d . . . . .
H69A H 0.1888 0.6451 0.6042 0.170 Uiso 1 1 calc GR . . . .
H69B H 0.2578 0.6618 0.5600 0.170 Uiso 1 1 calc GR . . . .
H69C H 0.2545 0.6936 0.6098 0.170 Uiso 1 1 calc GR . . . .
C72 C 0.1776(9) 0.6850(3) 0.7755(4) 0.063(3) Uani 1 1 d . . . . .
C76 C 0.1346(12) 0.6672(4) 0.8187(5) 0.104(6) Uani 1 1 d . . . . .
H76 H 0.1542 0.6361 0.8319 0.125 Uiso 1 1 calc R . . . .
C75 C 0.0655(10) 0.6939(4) 0.8418(5) 0.090(4) Uani 1 1 d . . . . .
H75 H 0.0330 0.6787 0.8687 0.108 Uiso 1 1 calc R . . . .
C74 C 0.0824(9) 0.7583(3) 0.7886(4) 0.071(3) Uani 1 1 d . . . . .
H74 H 0.0651 0.7908 0.7779 0.085 Uiso 1 1 calc R . . . .
C73 C 0.1478(9) 0.7328(4) 0.7624(4) 0.073(3) Uani 1 1 d . . . . .
H73 H 0.1748 0.7478 0.7339 0.087 Uiso 1 1 calc R . . . .
C79 C 1.3928(13) 0.5384(5) 1.0380(8) 0.109(6) Uani 1 1 d . . . . .
C80 C 1.4385(14) 0.4847(7) 1.0335(9) 0.148(8) Uani 1 1 d . . . . .
H80A H 1.4079 0.4667 1.0063 0.221 Uiso 1 1 calc GR . . . .
H80B H 1.4284 0.4664 1.0644 0.221 Uiso 1 1 calc GR . . . .
H80C H 1.5075 0.4876 1.0272 0.221 Uiso 1 1 calc GR . . . .
C81 C -0.1729(15) 0.7605(9) 0.7768(8) 0.119(6) Uani 1 1 d . . . . .
C82 C -0.215(2) 0.7538(11) 0.7236(12) 0.27(2) Uani 1 1 d . . . . .
H82A H -0.2115 0.7857 0.7060 0.404 Uiso 1 1 calc GR . . . .
H82B H -0.2815 0.7428 0.7257 0.404 Uiso 1 1 calc GR . . . .
H82C H -0.1767 0.7289 0.7058 0.404 Uiso 1 1 calc GR . . . .
C83 C 0.0241(13) 0.8548(5) 0.9128(7) 0.121(5) Uani 1 1 d D U . . .
C84 C 0.0970(15) 0.8891(7) 0.9436(9) 0.158(8) Uani 1 1 d D U . . .
H84A H 0.0791 0.8885 0.9785 0.237 Uiso 1 1 calc GR . . . .
H84B H 0.0938 0.9234 0.9313 0.237 Uiso 1 1 calc GR . . . .
H84C H 0.1625 0.8764 0.9398 0.237 Uiso 1 1 calc GR . . . .
C85 C -0.3139(11) 0.8119(5) 0.8965(4) 0.076(3) Uani 1 1 d . . . . .
C86 C -0.3683(13) 0.7803(7) 0.8545(8) 0.137(7) Uani 1 1 d . . . . .
H86A H -0.3395 0.7875 0.8224 0.205 Uiso 1 1 calc GR . . . .
H86B H -0.4363 0.7895 0.8540 0.205 Uiso 1 1 calc GR . . . .
H86C H -0.3621 0.7447 0.8617 0.205 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
Cd1 O8 2.322(10) . ?
Cd1 O9 2.429(14) . ?
Cd1 O13 2.430(11) 3_667 ?
Cd1 O14 2.295(9) 3_667 ?
Cd1 N3 2.281(7) 4_756 ?
Cd1 N4 2.341(9) . ?
Cd1 C79 2.716(16) . ?
Cd2 O10 2.260(11) . ?
Cd2 O11 2.457(16) . ?
Cd2 O12 2.421(12) . ?
Cd2 O13 2.403(14) . ?
Cd2 O14 2.370(9) . ?
Cd2 N7 2.331(8) 2_565 ?
Cd2 N8 2.363(9) . ?
Cd2 C81 2.65(2) . ?
Ti1 O2 1.876(5) . ?
Ti1 O1 1.922(7) . ?
Ti1 O5 1.851(6) . ?
Ti1 O6 1.865(7) . ?
Ti1 N1 2.208(8) . ?
Ti1 N2 2.262(9) . ?
Ti2 O3 1.881(6) . ?
Ti2 O4 1.959(6) . ?
Ti2 O5 1.822(6) . ?
Ti2 O7 1.861(6) . ?
Ti2 N5 2.277(8) . ?
Ti2 N6 2.216(8) . ?
O2 C13 1.338(6) . ?
O1 C29 1.353(7) . ?
O3 C51 1.346(6) . ?
O4 C67 1.346(7) . ?
O6 C77 1.385(14) . ?
O7 C78 1.405(12) . ?
O8 C79 1.24(2) . ?
O9 C79 1.31(2) . ?
O10 C81 1.23(2) . ?
O11 C81 1.19(2) . ?
O12 C83 1.26(2) . ?
O13 Cd1 2.430(11) 3_367 ?
O13 C83 1.188(16) . ?
O14 Cd1 2.295(9) 3_367 ?
O14 C85 1.204(17) . ?
O15 C85 1.224(16) . ?
N1 C1 1.457(14) . ?
N1 C23 1.452(12) . ?
N2 C2 1.504(11) . ?
N2 C7 1.489(12) . ?
N3 Cd1 2.281(7) 4_746 ?
N3 C20 1.349(15) . ?
N3 C21 1.369(18) . ?
N4 C36 1.292(16) . ?
N4 C37 1.367(13) . ?
N5 C39 1.453(13) . ?
N5 C45 1.484(11) . ?
N6 C40 1.478(13) . ?
N6 C61 1.474(11) . ?
N7 Cd2 2.331(8) 2_564 ?
N7 C58 1.363(15) . ?
N7 C59 1.305(16) . ?
N8 C75 1.326(13) . ?
N8 C74 1.353(14) . ?
C1 C2 1.491(14) . ?
C1 C6 1.549(14) . ?
C2 C3 1.589(16) . ?
C3 C4 1.523(18) . ?
C4 C5 1.57(2) . ?
C5 C6 1.55(2) . ?
C7 C8 1.546(10) . ?
C13 C12 1.3900 . ?
C13 C8 1.3900 . ?
C12 C11 1.3900 . ?
C12 C14 1.548(11) . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C10 C18 1.496(9) . ?
C9 C8 1.3900 . ?
C14 C15 1.548(15) . ?
C14 C16 1.548(15) . ?
C14 C17 1.573(13) . ?
C18 C19 1.341(17) . ?
C18 C22 1.396(16) . ?
C19 C20 1.343(16) . ?
C21 C22 1.354(17) . ?
C23 C24 1.517(10) . ?
C24 C29 1.3900 . ?
C24 C25 1.3900 . ?
C29 C28 1.3900 . ?
C28 C27 1.3900 . ?
C28 C30 1.581(11) . ?
C27 C26 1.3900 . ?
C26 C25 1.3900 . ?
C26 C34 1.508(11) . ?
C30 C31 1.56(2) . ?
C30 C32 1.49(2) . ?
C30 C33 1.50(2) . ?
C34 C35 1.362(15) . ?
C34 C38 1.335(15) . ?
C35 C36 1.419(17) . ?
C37 C38 1.369(15) . ?
C39 C40 1.510(13) . ?
C39 C44 1.501(17) . ?
C40 C41 1.558(16) . ?
C41 C42 1.53(2) . ?
C42 C43 1.489(19) . ?
C43 C44 1.56(2) . ?
C45 C46 1.552(10) . ?
C48 C47 1.3900 . ?
C48 C50 1.3900 . ?
C48 C56 1.485(9) . ?
C47 C46 1.3900 . ?
C46 C51 1.3900 . ?
C51 C49 1.3900 . ?
C49 C50 1.3900 . ?
C49 C52 1.544(10) . ?
C52 C53 1.552(15) . ?
C52 C54 1.517(15) . ?
C52 C55 1.551(16) . ?
C56 C57 1.364(15) . ?
C56 C60 1.394(16) . ?
C57 C58 1.383(13) . ?
C59 C60 1.387(14) . ?
C61 C62 1.506(11) . ?
C62 C67 1.3900 . ?
C62 C63 1.3900 . ?
C67 C66 1.3900 . ?
C66 C65 1.3900 . ?
C66 C68 1.540(11) . ?
C65 C64 1.3900 . ?
C64 C63 1.3900 . ?
C64 C72 1.479(11) . ?
C68 C71 1.572(16) . ?
C68 C70 1.57(2) . ?
C68 C69 1.574(16) . ?
C72 C76 1.400(16) . ?
C72 C73 1.396(13) . ?
C76 C75 1.355(16) . ?
C74 C73 1.345(16) . ?
C79 C80 1.58(2) . ?
C81 C82 1.57(3) . ?
C83 C84 1.608(19) . ?
C85 C86 1.61(2) . ?

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
O8 Cd1 O9 55.6(4) . . ?
O8 Cd1 O13 90.3(4) . 3_667 ?
O8 Cd1 N4 85.7(3) . . ?
O8 Cd1 C79 27.0(5) . . ?
O9 Cd1 O13 86.8(4) . 3_667 ?
O9 Cd1 C79 28.7(5) . . ?
O13 Cd1 C79 90.3(4) 3_667 . ?
O14 Cd1 O8 102.2(4) 3_667 . ?
O14 Cd1 O9 151.8(4) 3_667 . ?
O14 Cd1 O13 75.4(4) 3_667 3_667 ?
O14 Cd1 N4 118.5(4) 3_667 . ?
O14 Cd1 C79 128.1(5) 3_667 . ?
N3 Cd1 O8 148.2(5) 4_756 . ?
N3 Cd1 O9 92.8(4) 4_756 . ?
N3 Cd1 O13 85.4(4) 4_756 3_667 ?
N3 Cd1 O14 107.1(3) 4_756 3_667 ?
N3 Cd1 N4 91.0(3) 4_756 . ?
N3 Cd1 C79 121.5(6) 4_756 . ?
N4 Cd1 O9 79.9(4) . . ?
N4 Cd1 O13 166.1(4) . 3_667 ?
N4 Cd1 C79 80.1(4) . . ?
O10 Cd2 O11 54.3(5) . . ?
O10 Cd2 O12 93.8(6) . . ?
O10 Cd2 O13 134.2(5) . . ?
O10 Cd2 O14 90.2(4) . . ?
O10 Cd2 N7 141.0(5) . 2_565 ?
O10 Cd2 N8 86.3(4) . . ?
O10 Cd2 C81 27.6(5) . . ?
O11 Cd2 C81 26.7(5) . . ?
O12 Cd2 O11 146.1(5) . . ?
O12 Cd2 C81 120.4(7) . . ?
O13 Cd2 O11 162.5(5) . . ?
O13 Cd2 O12 49.5(4) . . ?
O13 Cd2 C81 159.2(6) . . ?
O14 Cd2 O11 91.4(4) . . ?
O14 Cd2 O12 100.8(4) . . ?
O14 Cd2 O13 74.5(3) . . ?
O14 Cd2 C81 92.1(5) . . ?
N7 Cd2 O11 86.7(4) 2_565 . ?
N7 Cd2 O12 124.1(5) 2_565 . ?
N7 Cd2 O13 83.3(4) 2_565 . ?
N7 Cd2 O14 91.2(3) 2_565 . ?
N7 Cd2 N8 89.7(3) 2_565 . ?
N7 Cd2 C81 113.4(6) 2_565 . ?
N8 Cd2 O11 84.2(5) . . ?
N8 Cd2 O12 82.4(4) . . ?
N8 Cd2 O13 110.1(4) . . ?
N8 Cd2 O14 175.4(4) . . ?
N8 Cd2 C81 83.4(5) . . ?
O2 Ti1 O1 92.6(3) . . ?
O2 Ti1 N1 158.1(3) . . ?
O2 Ti1 N2 82.3(3) . . ?
O1 Ti1 N1 80.0(3) . . ?
O1 Ti1 N2 87.2(3) . . ?
O5 Ti1 O2 99.9(3) . . ?
O5 Ti1 O1 165.1(3) . . ?
O5 Ti1 O6 92.1(3) . . ?
O5 Ti1 N1 85.5(3) . . ?
O5 Ti1 N2 86.5(3) . . ?
O6 Ti1 O2 102.5(3) . . ?
O6 Ti1 O1 93.1(3) . . ?
O6 Ti1 N1 98.5(3) . . ?
O6 Ti1 N2 175.2(3) . . ?
N1 Ti1 N2 76.8(3) . . ?
O3 Ti2 O4 95.3(3) . . ?
O3 Ti2 N5 82.2(3) . . ?
O3 Ti2 N6 157.4(3) . . ?
O4 Ti2 N5 87.7(3) . . ?
O4 Ti2 N6 79.8(3) . . ?
O5 Ti2 O3 100.1(3) . . ?
O5 Ti2 O4 163.0(3) . . ?
O5 Ti2 O7 91.8(3) . . ?
O5 Ti2 N5 87.3(3) . . ?
O5 Ti2 N6 83.2(3) . . ?
O7 Ti2 O3 101.3(3) . . ?
O7 Ti2 O4 92.2(3) . . ?
O7 Ti2 N5 176.5(3) . . ?
O7 Ti2 N6 101.0(3) . . ?
N6 Ti2 N5 75.6(3) . . ?
C13 O2 Ti1 138.7(5) . . ?
C29 O1 Ti1 140.5(4) . . ?
C51 O3 Ti2 140.9(5) . . ?
C67 O4 Ti2 139.5(4) . . ?
Ti2 O5 Ti1 155.5(3) . . ?
C77 O6 Ti1 132.8(9) . . ?
C78 O7 Ti2 131.6(8) . . ?
C79 O8 Cd1 94.6(10) . . ?
C79 O9 Cd1 88.0(12) . . ?
C81 O10 Cd2 93.9(12) . . ?
C81 O11 Cd2 85.5(14) . . ?
C83 O12 Cd2 96.9(10) . . ?
Cd2 O13 Cd1 102.4(5) . 3_367 ?
C83 O13 Cd1 126.8(10) . 3_367 ?
C83 O13 Cd2 99.9(13) . . ?
Cd1 O14 Cd2 107.6(4) 3_367 . ?
C85 O14 Cd1 105.3(8) . 3_367 ?
C85 O14 Cd2 133.1(8) . . ?
C1 N1 Ti1 112.2(6) . . ?
C23 N1 Ti1 109.7(6) . . ?
C23 N1 C1 114.6(8) . . ?
C2 N2 Ti1 110.7(6) . . ?
C7 N2 Ti1 112.1(6) . . ?
C7 N2 C2 110.3(7) . . ?
C20 N3 Cd1 124.5(8) . 4_746 ?
C20 N3 C21 113.5(9) . . ?
C21 N3 Cd1 122.0(8) . 4_746 ?
C36 N4 Cd1 120.4(8) . . ?
C36 N4 C37 116.0(10) . . ?
C37 N4 Cd1 123.7(7) . . ?
C39 N5 Ti2 112.3(6) . . ?
C39 N5 C45 111.3(7) . . ?
C45 N5 Ti2 110.6(6) . . ?
C40 N6 Ti2 111.4(6) . . ?
C61 N6 Ti2 108.9(6) . . ?
C61 N6 C40 113.4(8) . . ?
C58 N7 Cd2 118.3(8) . 2_564 ?
C59 N7 Cd2 126.1(8) . 2_564 ?
C59 N7 C58 115.2(9) . . ?
C75 N8 Cd2 125.5(8) . . ?
C75 N8 C74 115.8(10) . . ?
C74 N8 Cd2 117.5(7) . . ?
N1 C1 C2 111.6(8) . . ?
N1 C1 C6 113.2(10) . . ?
C2 C1 C6 110.2(10) . . ?
N2 C2 C3 113.3(8) . . ?
C1 C2 N2 108.6(8) . . ?
C1 C2 C3 112.2(9) . . ?
C4 C3 C2 112.3(11) . . ?
C3 C4 C5 105.5(13) . . ?
C6 C5 C4 115.1(12) . . ?
C1 C6 C5 109.7(11) . . ?
N2 C7 C8 115.3(7) . . ?
O2 C13 C12 120.0(5) . . ?
O2 C13 C8 120.0(4) . . ?
C12 C13 C8 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C14 121.0(5) . . ?
C11 C12 C14 119.0(5) . . ?
C10 C11 C12 120.0 . . ?
C11 C10 C18 122.3(5) . . ?
C9 C10 C11 120.0 . . ?
C9 C10 C18 117.7(5) . . ?
C10 C9 C8 120.0 . . ?
C13 C8 C7 124.8(5) . . ?
C9 C8 C7 115.1(5) . . ?
C9 C8 C13 120.0 . . ?
C12 C14 C15 110.8(8) . . ?
C12 C14 C16 110.0(9) . . ?
C12 C14 C17 113.8(8) . . ?
C15 C14 C17 104.9(9) . . ?
C16 C14 C15 108.9(9) . . ?
C16 C14 C17 108.3(9) . . ?
C19 C18 C10 124.3(9) . . ?
C19 C18 C22 113.8(10) . . ?
C22 C18 C10 121.8(10) . . ?
C18 C19 C20 124.0(12) . . ?
C19 C20 N3 123.5(12) . . ?
C22 C21 N3 123.7(12) . . ?
C21 C22 C18 121.3(13) . . ?
N1 C23 C24 109.1(7) . . ?
C29 C24 C23 121.0(5) . . ?
C29 C24 C25 120.0 . . ?
C25 C24 C23 119.0(5) . . ?
O1 C29 C24 118.0(4) . . ?
O1 C29 C28 121.9(4) . . ?
C28 C29 C24 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 C30 121.5(6) . . ?
C27 C28 C30 118.5(6) . . ?
C26 C27 C28 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C34 119.8(5) . . ?
C25 C26 C34 120.2(5) . . ?
C26 C25 C24 120.0 . . ?
C31 C30 C28 109.9(10) . . ?
C32 C30 C28 106.7(12) . . ?
C32 C30 C31 110.1(13) . . ?
C32 C30 C33 114.6(14) . . ?
C33 C30 C28 111.9(11) . . ?
C33 C30 C31 103.6(16) . . ?
C35 C34 C26 118.1(9) . . ?
C38 C34 C26 125.7(9) . . ?
C38 C34 C35 116.0(11) . . ?
C34 C35 C36 120.1(12) . . ?
N4 C36 C35 123.1(12) . . ?
N4 C37 C38 122.1(10) . . ?
C34 C38 C37 122.4(10) . . ?
N5 C39 C40 108.5(8) . . ?
N5 C39 C44 113.5(10) . . ?
C44 C39 C40 111.2(9) . . ?
N6 C40 C39 109.1(8) . . ?
N6 C40 C41 111.6(10) . . ?
C39 C40 C41 109.8(8) . . ?
C42 C41 C40 108.0(12) . . ?
C43 C42 C41 112.6(12) . . ?
C42 C43 C44 108.2(11) . . ?
C39 C44 C43 111.1(13) . . ?
N5 C45 C46 115.7(6) . . ?
C47 C48 C50 120.0 . . ?
C47 C48 C56 118.6(5) . . ?
C50 C48 C56 121.4(5) . . ?
C48 C47 C46 120.0 . . ?
C47 C46 C45 116.5(4) . . ?
C51 C46 C45 123.3(4) . . ?
C51 C46 C47 120.0 . . ?
O3 C51 C46 119.3(4) . . ?
O3 C51 C49 120.6(4) . . ?
C49 C51 C46 120.0 . . ?
C51 C49 C52 120.8(5) . . ?
C50 C49 C51 120.0 . . ?
C50 C49 C52 119.2(5) . . ?
C49 C50 C48 120.0 . . ?
C49 C52 C53 112.9(8) . . ?
C49 C52 C55 110.8(8) . . ?
C54 C52 C49 113.0(9) . . ?
C54 C52 C53 107.9(9) . . ?
C54 C52 C55 106.1(9) . . ?
C55 C52 C53 105.6(10) . . ?
C57 C56 C48 122.7(9) . . ?
C57 C56 C60 114.3(9) . . ?
C60 C56 C48 123.0(9) . . ?
C56 C57 C58 122.9(11) . . ?
N7 C58 C57 122.0(11) . . ?
N7 C59 C60 125.4(11) . . ?
C59 C60 C56 120.0(11) . . ?
N6 C61 C62 112.0(8) . . ?
C67 C62 C61 121.7(5) . . ?
C67 C62 C63 120.0 . . ?
C63 C62 C61 118.2(5) . . ?
O4 C67 C62 118.7(4) . . ?
O4 C67 C66 121.3(4) . . ?
C62 C67 C66 120.0 . . ?
C67 C66 C68 119.0(6) . . ?
C65 C66 C67 120.0 . . ?
C65 C66 C68 120.9(6) . . ?
C66 C65 C64 120.0 . . ?
C65 C64 C72 120.9(6) . . ?
C63 C64 C65 120.0 . . ?
C63 C64 C72 119.1(6) . . ?
C64 C63 C62 120.0 . . ?
C66 C68 C71 109.4(10) . . ?
C66 C68 C70 110.4(10) . . ?
C66 C68 C69 109.1(9) . . ?
C71 C68 C69 107.1(12) . . ?
C70 C68 C71 114.4(12) . . ?
C70 C68 C69 106.3(11) . . ?
C76 C72 C64 121.2(9) . . ?
C73 C72 C64 125.1(10) . . ?
C73 C72 C76 113.6(10) . . ?
C75 C76 C72 120.8(10) . . ?
N8 C75 C76 124.4(12) . . ?
C73 C74 N8 122.7(9) . . ?
C74 C73 C72 122.5(10) . . ?
O8 C79 Cd1 58.5(8) . . ?
O8 C79 O9 121.4(15) . . ?
O8 C79 C80 122.9(18) . . ?
O9 C79 Cd1 63.3(9) . . ?
O9 C79 C80 116(2) . . ?
C80 C79 Cd1 177.0(13) . . ?
O10 C81 Cd2 58.5(11) . . ?
O10 C81 C82 113(2) . . ?
O11 C81 Cd2 67.8(13) . . ?
O11 C81 O10 126(2) . . ?
O11 C81 C82 120(2) . . ?
C82 C81 Cd2 171.8(18) . . ?
O12 C83 C84 124.8(15) . . ?
O13 C83 O12 111.5(19) . . ?
O13 C83 C84 123.3(17) . . ?
O14 C85 O15 121.2(15) . . ?
O14 C85 C86 119.4(11) . . ?
O15 C85 C86 119.4(16) . . ?

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

data_mof2_sq
_audit_block_doi                 10.5517/cc14hywg
_database_code_depnum_ccdc_archive 'CCDC 1058026'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_audit_creation_date             2015-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H52 Br Cd N4 O5.5 Ti'
_chemical_formula_sum            'C41 H52 Br Cd N4 O5.50 Ti'
_chemical_formula_weight         929.07
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   26.8901(2)
_cell_length_b                   26.8901(2)
_cell_length_c                   13.2591(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9587.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.668
_exptl_absorpt_coefficient_mu    6.282
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.817
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24662
_diffrn_reflns_point_group_measured_fraction_full 0.799
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         59.728
_diffrn_reflns_theta_min         3.287
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.817
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.777
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                5995
_reflns_number_total             6936
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.521
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Flack x determined using 2254 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.045(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         6936
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1500P)²+8.4316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2117
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C28
 1.4 with sigma of 0.02
 O6A-C40A
 1.25 with sigma of 0.02
 O6-C40 = O5-C40
 1.22 with sigma of 0.02
 C40A-C41A
 1.51 with sigma of 0.02
 C41-C40 = C41A-C40A
 1.51 with sigma of 0.02
 O6A-C41A \\sim C41A-O5A
 with sigma of 0.02
3. Restrained planarity
 C22, N3, C19, C20, C18, C21
 with sigma of 0.1
4. Rigid bond restraints
 Cd1, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C28, C34A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C34, C35
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C34, C38
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 N4, C37
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C37A, N4A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C34A, C38A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C40, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C22A, C21A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C12, C18A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C18A, C19A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C35A, C34A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 O5, N4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 O5, C40
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O5, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C37A, N4A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C38A, C34A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C20A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 N3A, C21A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Cd1A \\sim O6: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.08
C37 \\sim C38: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Cd1 \\sim C37: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C35 \\sim C36: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C34 \\sim C35: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C34 \\sim C38: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C28 \\sim C34A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C28 \\sim C34: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C34A \\sim C38A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.08
C40 \\sim O6: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
1.7
C40 \\sim O6: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.08
O6A \\sim C40A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.08
C22A \\sim C21A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C12 \\sim C18A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C18A \\sim C19A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C35A \\sim C34A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C36A \\sim C35A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.08
O5 \\sim N4: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.08
O5 \\sim C40: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.08
O5A \\sim C40A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.08
C40 \\sim C41: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.08
C41A \\sim C40A: within 1.7A with sigma of 0.005 and sigma for terminal atoms
of 0.08
Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.2
Uanis(C37A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.2
Uanis(C40A) = Uanis(C40)
Uanis(O6) = Uanis(O6A)
Uanis(C41A) = Uanis(C41)
Uanis(C41A) = Uanis(C41)
6. Rigid body (RIGU) restrains
 C18A, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22A, C21A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(Cd1A)=Sof(Br1A)=Sof(O6A)=Sof(O5A)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=
 Sof(C40A)=Sof(N4A)=Sof(C36A)=Sof(H36A)=Sof(C35A)=Sof(H35A)=Sof(C34A)=Sof(C38A)=
 Sof(H38A)=Sof(C37A)=Sof(H37A)=Sof(C22A)=Sof(H22A)=Sof(C18A)=Sof(C19A)=
 Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(N3A)=Sof(C21A)=Sof(H21A)=1-FVAR(1)
 Sof(Cd1)=Sof(C22)=Sof(H22)=Sof(Br1)=Sof(O5)=Sof(C40)=Sof(O6)=Sof(C41)=
 Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C38)=Sof(H38)=Sof(C34)=Sof(C35)=Sof(H35)=
 Sof(C36)=Sof(H36)=Sof(N4)=Sof(C37)=Sof(H37)=Sof(N3)=Sof(C19)=Sof(H19)=Sof(C20)=
 Sof(H20)=Sof(C18)=Sof(C21)=Sof(H21)=FVAR(1)
8.a Ternary CH refined with riding coordinates:
 N0AA(H0AA), N2(H2), C3AA(H3AA), C2AA(H2AA)
8.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C1AA(H1AA,H1AB), C7AA(H7AA,H7AB), C5(H5A,H5B), C8AA(H8AA,
 H8AB), C5AA(H5AA,H5AB)
8.c Me refined with riding coordinates:
 C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C41A(H41D,H41E,H41F)
8.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C29(H29), C4AA(H4AA), C22(H22), C38(H38), C35(H35),
 C36(H36), C37(H37), C36A(H36A), C35A(H35A), C38A(H38A), C37A(H37A), C19(H19),
 C20(H20), C21(H21), C22A(H22A), C19A(H19A), C20A(H20A), C21A(H21A)
8.e Fitted hexagon refined as free rotating group:
 C11(C6AA,C9,C8,C13,C12), C29(C28,C4AA,C26,C24,C25), C38(C34,C35,C36,N4,C37),
 N4A(C36A,C35A,C34A,C38A,C37A), C22A(C18A,C19A,C20A,N3A,C21A)
8.f Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C33(H33A,H33B,
 H33C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.30573(5) 0.77418(6) 0.67871(13) 0.0359(4) Uani 1 1 d . . . . .
O4 O 0.2871(2) 0.8209(2) 0.7752(5) 0.0427(14) Uani 1 1 d . . . . .
O0AA O 0.3225(2) 0.8257(2) 0.5809(5) 0.0395(14) Uani 1 1 d . . . . .
N0AA N 0.2367(3) 0.7732(3) 0.5898(6) 0.0429(18) Uani 1 1 d . . . . .
H0AA H 0.2117 0.7538 0.6297 0.051 Uiso 1 1 calc R . . . .
N2 N 0.3208(3) 0.7162(3) 0.5589(6) 0.0423(18) Uani 1 1 d . . . . .
H2 H 0.3437 0.7310 0.5077 0.051 Uiso 1 1 calc R . . . .
O3 O 0.2763(2) 0.7237(2) 0.7500 0.0379(19) Uani 1 2 d S T P . .
O1AA O 0.3722(2) 0.7625(2) 0.7095(5) 0.0418(15) Uani 1 1 d . . . . .
C3AA C 0.2743(4) 0.7008(4) 0.5066(7) 0.047(2) Uani 1 1 d . . . . .
H3AA H 0.2559 0.6775 0.5521 0.056 Uiso 1 1 calc R . . . .
C23 C 0.3458(4) 0.6715(4) 0.6036(8) 0.048(2) Uani 1 1 d . . . . .
H23A H 0.3519 0.6472 0.5490 0.058 Uiso 1 1 calc R . . . .
H23B H 0.3226 0.6559 0.6521 0.058 Uiso 1 1 calc R . . . .
C11 C 0.30286(19) 0.9107(2) 0.3729(4) 0.046(2) Uani 1 1 d . . . . .
H11 H 0.3215 0.9299 0.3260 0.055 Uiso 1 1 calc R . . . .
C6AA C 0.32723(14) 0.8820(2) 0.4447(5) 0.041(2) Uani 1 1 d G . . . .
C9 C 0.29993(17) 0.85402(19) 0.5132(4) 0.037(2) Uani 1 1 d G . . . .
C8 C 0.24827(17) 0.8547(2) 0.5099(4) 0.046(2) Uani 1 1 d G . . . .
C13 C 0.22390(14) 0.8834(2) 0.4381(5) 0.053(3) Uani 1 1 d G . . . .
H13 H 0.1886 0.8839 0.4359 0.064 Uiso 1 1 calc R . . . .
C12 C 0.25120(19) 0.9114(2) 0.3696(5) 0.051(3) Uani 1 1 d G U . . .
C29 C 0.4276(2) 0.64177(19) 0.6613(5) 0.056(3) Uani 1 1 d . . . . .
H29 H 0.4202 0.6118 0.6265 0.067 Uiso 1 1 calc R . . . .
C28 C 0.4715(2) 0.6460(2) 0.7160(6) 0.063(3) Uani 1 1 d DG U . . .
C4AA C 0.48229(18) 0.6899(2) 0.7669(5) 0.060(3) Uani 1 1 d G . . . .
H4AA H 0.5123 0.6927 0.8043 0.072 Uiso 1 1 calc R . . . .
C26 C 0.4492(2) 0.7295(2) 0.7630(5) 0.048(2) Uani 1 1 d G . . . .
C24 C 0.40535(18) 0.72534(18) 0.7083(5) 0.043(2) Uani 1 1 d G . . . .
C25 C 0.39454(18) 0.6815(2) 0.6574(5) 0.047(2) Uani 1 1 d G . . . .
C39 C 0.2972(5) 0.8720(4) 0.7846(10) 0.068(3) Uani 1 1 d . . . . .
H39A H 0.2811 0.8849 0.8457 0.102 Uiso 1 1 calc R . . . .
H39B H 0.3332 0.8772 0.7893 0.102 Uiso 1 1 calc R . . . .
H39C H 0.2842 0.8897 0.7255 0.102 Uiso 1 1 calc R . . . .
Cd1 Cd 0.62627(10) 0.45282(11) 0.7111(3) 0.0652(10) Uani 0.545(7) 1 d . U . A 1
C1AA C 0.2172(3) 0.8247(3) 0.5815(9) 0.049(2) Uani 1 1 d . . . . .
H1AA H 0.2175 0.8406 0.6488 0.058 Uiso 1 1 calc R . . . .
H1AB H 0.1824 0.8238 0.5572 0.058 Uiso 1 1 calc R . . . .
C14 C 0.3856(3) 0.8822(4) 0.4487(8) 0.045(2) Uani 1 1 d . . . . .
C7AA C 0.2816(5) 0.6753(4) 0.4069(8) 0.064(3) Uani 1 1 d . . . . .
H7AA H 0.3010 0.6444 0.4172 0.077 Uiso 1 1 calc R . . . .
H7AB H 0.3008 0.6973 0.3615 0.077 Uiso 1 1 calc R . . . .
C30 C 0.4617(3) 0.7791(5) 0.8204(9) 0.057(3) Uani 1 1 d . . . . .
C15 C 0.4052(4) 0.8283(4) 0.4354(10) 0.062(3) Uani 1 1 d . . . . .
H15A H 0.3956 0.8083 0.4941 0.093 Uiso 1 1 calc GR . . . .
H15B H 0.4415 0.8288 0.4295 0.093 Uiso 1 1 calc GR . . . .
H15C H 0.3908 0.8137 0.3743 0.093 Uiso 1 1 calc GR . . . .
C5 C 0.1986(6) 0.7075(5) 0.3460(10) 0.080(4) Uani 1 1 d . . . . .
H5A H 0.2133 0.7303 0.2955 0.096 Uiso 1 1 calc R . . . .
H5B H 0.1658 0.6965 0.3201 0.096 Uiso 1 1 calc R . . . .
C2AA C 0.2422(4) 0.7475(4) 0.4917(8) 0.049(2) Uani 1 1 d . . . . .
H2AA H 0.2604 0.7704 0.4452 0.059 Uiso 1 1 calc R . . . .
C32 C 0.4613(4) 0.8229(4) 0.7504(10) 0.057(3) Uani 1 1 d . . . . .
H32A H 0.4879 0.8192 0.7003 0.085 Uiso 1 1 calc GR . . . .
H32B H 0.4667 0.8535 0.7891 0.085 Uiso 1 1 calc GR . . . .
H32C H 0.4291 0.8247 0.7159 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.5142(4) 0.7766(6) 0.8747(10) 0.071(3) Uani 1 1 d . . . . .
H31A H 0.5157 0.7469 0.9174 0.106 Uiso 1 1 calc GR . . . .
H31B H 0.5188 0.8064 0.9164 0.106 Uiso 1 1 calc GR . . . .
H31C H 0.5406 0.7751 0.8237 0.106 Uiso 1 1 calc GR . . . .
C33 C 0.4227(4) 0.7870(5) 0.9039(9) 0.065(3) Uani 1 1 d . . . . .
H33A H 0.3904 0.7944 0.8732 0.097 Uiso 1 1 calc GR . . . .
H33B H 0.4329 0.8148 0.9469 0.097 Uiso 1 1 calc GR . . . .
H33C H 0.4200 0.7567 0.9448 0.097 Uiso 1 1 calc GR . . . .
C8AA C 0.1913(4) 0.7347(4) 0.4419(9) 0.065(3) Uani 1 1 d . . . . .
H8AA H 0.1714 0.7141 0.4888 0.078 Uiso 1 1 calc R . . . .
H8AB H 0.1727 0.7658 0.4288 0.078 Uiso 1 1 calc R . . . .
C16 C 0.4025(4) 0.9037(4) 0.5459(9) 0.057(3) Uani 1 1 d . . . . .
H16A H 0.3894 0.9375 0.5529 0.085 Uiso 1 1 calc GR . . . .
H16B H 0.4389 0.9046 0.5473 0.085 Uiso 1 1 calc GR . . . .
H16C H 0.3904 0.8831 0.6017 0.085 Uiso 1 1 calc GR . . . .
C22 C 0.2330(13) 0.9903(16) 0.280(2) 0.054(10) Uani 0.545(7) 1 d . . . A 1
H22 H 0.2620 1.0044 0.3097 0.065 Uiso 0.545(7) 1 calc R . . A 1
C17 C 0.4081(5) 0.9125(5) 0.3629(11) 0.079(4) Uani 1 1 d . . . . .
H17A H 0.4053 0.8938 0.2997 0.118 Uiso 1 1 calc GR . . . .
H17B H 0.4433 0.9190 0.3774 0.118 Uiso 1 1 calc GR . . . .
H17C H 0.3903 0.9441 0.3565 0.118 Uiso 1 1 calc GR . . . .
C5AA C 0.2321(6) 0.6624(5) 0.3576(11) 0.079(4) Uani 1 1 d . . . . .
H5AA H 0.2385 0.6477 0.2904 0.094 Uiso 1 1 calc R . . . .
H5AB H 0.2149 0.6370 0.3991 0.094 Uiso 1 1 calc R . . . .
Br1 Br 0.5917(2) 0.3975(3) 0.8692(6) 0.138(2) Uani 0.545(7) 1 d . . . . .
O5 O 0.7058(9) 0.4265(8) 0.7418(17) 0.096(5) Uani 0.545(7) 1 d D U . A 1
Cd1A Cd 0.64210(13) 0.47139(15) 0.7648(4) 0.0725(13) Uani 0.455(7) 1 d . U . A
2
C40 C 0.7155(9) 0.4666(9) 0.790(2) 0.0764(17) Uani 0.545(7) 1 d D U . A 1
Br1A Br 0.6036(2) 0.4258(3) 0.9259(6) 0.112(2) Uani 0.455(7) 1 d . . . A .
O6 O 0.6848(6) 0.4982(6) 0.8129(14) 0.0757(15) Uani 0.545(7) 1 d D U . A 1
C41 C 0.7683(12) 0.4769(18) 0.822(4) 0.119(11) Uani 0.545(7) 1 d D U . A 1
H41A H 0.7897 0.4495 0.7998 0.179 Uiso 0.545(7) 1 calc R . . A 1
H41B H 0.7797 0.5080 0.7905 0.179 Uiso 0.545(7) 1 calc R . . A 1
H41C H 0.7699 0.4801 0.8952 0.179 Uiso 0.545(7) 1 calc R . . A 1
O6A O 0.6998(7) 0.5240(7) 0.8629(16) 0.0757(15) Uani 0.455(7) 1 d D U . A 2
O5A O 0.7184(8) 0.4463(9) 0.786(2) 0.089(5) Uani 0.455(7) 1 d D U . A 2
C41A C 0.7831(12) 0.4974(17) 0.845(4) 0.119(11) Uani 0.455(7) 1 d D U . A 2
H41D H 0.8009 0.4676 0.8221 0.179 Uiso 0.455(7) 1 calc R . . A 2
H41E H 0.7927 0.5258 0.8033 0.179 Uiso 0.455(7) 1 calc R . . A 2
H41F H 0.7916 0.5041 0.9156 0.179 Uiso 0.455(7) 1 calc R . . A 2
C40A C 0.7278(10) 0.4889(10) 0.836(3) 0.0764(17) Uani 0.455(7) 1 d D U . A 2
C38 C 0.4998(7) 0.5620(7) 0.6365(15) 0.057(7) Uani 0.545(7) 1 d . U . A 1
H38 H 0.4767 0.5650 0.5827 0.068 Uiso 0.545(7) 1 calc R . . A 1
C34 C 0.5024(10) 0.5987(8) 0.710(2) 0.059(7) Uani 0.545(7) 1 d DG U . A 1
C35 C 0.5362(11) 0.5943(9) 0.789(2) 0.082(9) Uani 0.545(7) 1 d G U . A 1
H35 H 0.5379 0.6194 0.8392 0.098 Uiso 0.545(7) 1 calc R . . A 1
C36 C 0.5674(9) 0.5532(8) 0.7941(17) 0.083(10) Uani 0.545(7) 1 d G U . A 1
H36 H 0.5905 0.5502 0.8480 0.100 Uiso 0.545(7) 1 calc R . . A 1
N4 N 0.5648(7) 0.5165(6) 0.7205(15) 0.067(7) Uani 0.545(7) 1 d G U . A 1
C37 C 0.5310(6) 0.5209(6) 0.6417(12) 0.058(5) Uani 0.545(7) 1 d G U . A 1
H37 H 0.5292 0.4958 0.5914 0.069 Uiso 0.545(7) 1 calc R . . A 1
N4A N 0.5797(8) 0.5277(8) 0.7566(17) 0.052(6) Uani 0.455(7) 1 d . U . A 2
C36A C 0.5766(10) 0.5633(9) 0.8323(16) 0.075(9) Uani 0.455(7) 1 d G U . A 2
H36A H 0.5977 0.5612 0.8896 0.090 Uiso 0.455(7) 1 calc R . . A 2
C35A C 0.5425(12) 0.6019(10) 0.8243(19) 0.068(8) Uani 0.455(7) 1 d G U . A 2
H35A H 0.5403 0.6263 0.8760 0.082 Uiso 0.455(7) 1 calc R . . A 2
C34A C 0.5116(10) 0.6050(9) 0.741(2) 0.051(7) Uani 0.455(7) 1 d G U . A 2
C38A C 0.5147(9) 0.5694(9) 0.6648(17) 0.052(7) Uani 0.455(7) 1 d G U . A 2
H38A H 0.4936 0.5715 0.6075 0.063 Uiso 0.455(7) 1 calc R . . A 2
C37A C 0.5488(9) 0.5307(8) 0.6728(16) 0.065(9) Uani 0.455(7) 1 d G U . A 2
H37A H 0.5509 0.5064 0.6211 0.078 Uiso 0.455(7) 1 calc R . . A 2
N3 N 0.1666(9) 1.0024(8) 0.1764(16) 0.059(6) Uani 0.545(7) 1 d . . . A 1
C19 C 0.1779(8) 0.9282(9) 0.2586(19) 0.056(7) Uani 0.545(7) 1 d . . . A 1
H19 H 0.1661 0.8956 0.2727 0.067 Uiso 0.545(7) 1 calc R . . A 1
C20 C 0.1521(10) 0.9571(10) 0.195(2) 0.077(9) Uani 0.545(7) 1 d . . . A 1
H20 H 0.1230 0.9444 0.1638 0.092 Uiso 0.545(7) 1 calc R . . A 1
C18 C 0.2196(10) 0.9436(10) 0.3026(18) 0.040(7) Uani 0.545(7) 1 d . . . A 1
C21 C 0.2054(13) 1.0169(11) 0.216(2) 0.057(9) Uani 0.545(7) 1 d . . . A 1
H21 H 0.2165 1.0495 0.2005 0.069 Uiso 0.545(7) 1 calc R . . A 1
C22A C 0.2396(11) 0.9880(11) 0.256(2) 0.032(8) Uani 0.455(7) 1 d . U . A 2
H22A H 0.2646 1.0050 0.2928 0.039 Uiso 0.455(7) 1 calc R . . A 2
C18A C 0.2298(9) 0.9382(10) 0.2757(18) 0.049(9) Uani 0.455(7) 1 d G U . A 2
C19A C 0.1932(9) 0.9133(6) 0.2217(19) 0.056(7) Uani 0.455(7) 1 d G U . A 2
H19A H 0.1865 0.8793 0.2352 0.067 Uiso 0.455(7) 1 calc R . . A 2
C20A C 0.1662(9) 0.9383(7) 0.1479(18) 0.074(10) Uani 0.455(7) 1 d G U . A 2
H20A H 0.1412 0.9213 0.1110 0.089 Uiso 0.455(7) 1 calc R . . A 2
N3A N 0.1760(10) 0.9881(7) 0.1281(17) 0.064(9) Uani 0.455(7) 1 d G U . A 2
C21A C 0.2126(12) 1.0130(7) 0.182(2) 0.049(10) Uani 0.455(7) 1 d G U . A 2
H21A H 0.2193 1.0470 0.1685 0.058 Uiso 0.455(7) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O4 1.861(7) . ?
Ti1 O0AA 1.949(6) . ?
Ti1 N0AA 2.200(8) . ?
Ti1 N2 2.263(8) . ?
Ti1 O3 1.834(2) . ?
Ti1 O1AA 1.860(6) . ?
O4 C39 1.407(13) . ?
O0AA C9 1.324(7) . ?
N0AA C1AA 1.485(12) . ?
N0AA C2AA 1.479(14) . ?
N2 C3AA 1.489(12) . ?
N2 C23 1.497(12) . ?
O3 Ti1 1.834(2) 8_666 ?
O1AA C24 1.339(7) . ?
C3AA C7AA 1.502(16) . ?
C3AA C2AA 1.538(14) . ?
C23 C25 1.516(11) . ?
C11 C6AA 1.3900 . ?
C11 C12 1.3900 . ?
C6AA C9 1.3900 . ?
C6AA C14 1.570(10) . ?
C9 C8 1.3900 . ?
C8 C13 1.3900 . ?
C8 C1AA 1.499(11) . ?
C13 C12 1.3900 . ?
C12 C18 1.50(2) . ?
C12 C18A 1.548(18) . ?
C29 C28 1.3900 . ?
C29 C25 1.3900 . ?
C28 C4AA 1.3900 . ?
C28 C34 1.520(13) . ?
C28 C34A 1.575(19) . ?
C4AA C26 1.3900 . ?
C26 C24 1.3900 . ?
C26 C30 1.571(14) . ?
C24 C25 1.3900 . ?
Cd1 Cd1 3.180(5) 8_666 ?
Cd1 Br1 2.735(5) . ?
Cd1 Br1 1.725(13) 8_666 ?
Cd1 O5 2.29(2) . ?
Cd1 C40 2.64(3) . ?
Cd1 Br1A 3.002(6) . ?
Cd1 Br1A 2.748(13) 8_666 ?
Cd1 O6 2.41(2) . ?
Cd1 N4 2.383(14) . ?
Cd1 N3 2.44(2) 5_565 ?
C14 C15 1.552(14) . ?
C14 C16 1.484(16) . ?
C14 C17 1.525(15) . ?
C7AA C5AA 1.52(2) . ?
C30 C32 1.501(16) . ?
C30 C31 1.586(14) . ?
C30 C33 1.539(16) . ?
C5 C8AA 1.48(2) . ?
C5 C5AA 1.52(2) . ?
C2AA C8AA 1.557(14) . ?
C22 C18 1.34(4) . ?
C22 C21 1.33(3) . ?
Br1 Cd1 1.725(13) 8_666 ?
Br1 Cd1A 2.677(14) 8_666 ?
Br1 Cd1A 2.776(6) . ?
Br1 Br1A 1.116(8) . ?
O5 C40 1.28(2) . ?
Cd1A Br1 2.677(14) 8_666 ?
Cd1A Br1A 2.672(5) . ?
Cd1A O6A 2.47(3) . ?
Cd1A O5A 2.177(19) . ?
Cd1A C40A 2.54(3) . ?
Cd1A N4A 2.262(18) . ?
Cd1A N3A 2.37(18) 5_565 ?
C40 O6 1.22(2) . ?
C40 C41 1.51(2) . ?
Br1A Cd1 2.748(13) 8_666 ?
O6A C40A 1.26(2) . ?
O5A C40A 1.35(4) . ?
C41A C40A 1.508(19) . ?
C38 C34 1.3900 . ?
C38 C37 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 N4 1.3900 . ?
N4 C37 1.3900 . ?
N4A C36A 1.3900 . ?
N4A C37A 1.3900 . ?
C36A C35A 1.3900 . ?
C35A C34A 1.3900 . ?
C34A C38A 1.3900 . ?
C38A C37A 1.3900 . ?
N3 Cd1 2.44(2) 5_465 ?
N3 C20 1.30(3) . ?
N3 C21 1.23(3) . ?
C19 C20 1.34(4) . ?
C19 C18 1.33(3) . ?
C22A C18A 1.3900 . ?
C22A C21A 1.3900 . ?
C18A C19A 1.3900 . ?
C19A C20A 1.3900 . ?
C20A N3A 1.3900 . ?
N3A Cd1A 2.368(16) 5_465 ?
N3A C21A 1.3900 . ?

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
O4 Ti1 O0AA 92.3(3) . . ?
O4 Ti1 N0AA 98.6(3) . . ?
O4 Ti1 N2 174.7(3) . . ?
O0AA Ti1 N0AA 81.2(3) . . ?
O0AA Ti1 N2 88.9(3) . . ?
N0AA Ti1 N2 76.5(3) . . ?
O3 Ti1 O4 91.7(3) . . ?
O3 Ti1 O0AA 165.5(2) . . ?
O3 Ti1 N0AA 84.4(2) . . ?
O3 Ti1 N2 85.9(2) . . ?
O3 Ti1 O1AA 100.1(3) . . ?
O1AA Ti1 O4 102.8(3) . . ?
O1AA Ti1 O0AA 92.6(3) . . ?
O1AA Ti1 N0AA 157.9(3) . . ?
O1AA Ti1 N2 82.3(3) . . ?
C39 O4 Ti1 132.0(7) . . ?
C9 O0AA Ti1 139.0(4) . . ?
C1AA N0AA Ti1 109.0(6) . . ?
C2AA N0AA Ti1 113.1(6) . . ?
C2AA N0AA C1AA 113.9(8) . . ?
C3AA N2 Ti1 111.6(6) . . ?
C3AA N2 C23 109.7(7) . . ?
C23 N2 Ti1 110.8(6) . . ?
Ti1 O3 Ti1 154.7(5) . 8_666 ?
C24 O1AA Ti1 139.7(5) . . ?
N2 C3AA C7AA 115.3(9) . . ?
N2 C3AA C2AA 107.7(7) . . ?
C7AA C3AA C2AA 109.4(8) . . ?
N2 C23 C25 115.7(8) . . ?
C6AA C11 C12 120.0 . . ?
C11 C6AA C9 120.0 . . ?
C11 C6AA C14 119.5(5) . . ?
C9 C6AA C14 120.5(5) . . ?
O0AA C9 C6AA 120.9(4) . . ?
O0AA C9 C8 119.1(4) . . ?
C8 C9 C6AA 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C1AA 122.0(5) . . ?
C13 C8 C1AA 118.0(5) . . ?
C8 C13 C12 120.0 . . ?
C11 C12 C18 126.2(11) . . ?
C11 C12 C18A 113.7(11) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C18 113.6(11) . . ?
C13 C12 C18A 125.6(11) . . ?
C28 C29 C25 120.0 . . ?
C29 C28 C4AA 120.0 . . ?
C29 C28 C34 111.7(9) . . ?
C29 C28 C34A 129.2(11) . . ?
C4AA C28 C34 128.3(9) . . ?
C4AA C28 C34A 110.5(10) . . ?
C26 C4AA C28 120.0 . . ?
C4AA C26 C30 119.8(5) . . ?
C24 C26 C4AA 120.0 . . ?
C24 C26 C30 120.2(5) . . ?
O1AA C24 C26 119.9(5) . . ?
O1AA C24 C25 120.0(5) . . ?
C26 C24 C25 120.0 . . ?
C29 C25 C23 115.8(5) . . ?
C24 C25 C23 123.9(5) . . ?
C24 C25 C29 120.0 . . ?
Br1 Cd1 Cd1 32.8(2) . 8_666 ?
Br1 Cd1 Cd1 59.2(2) 8_666 8_666 ?
Br1 Cd1 Br1 88.3(3) 8_666 . ?
Br1 Cd1 O5 104.0(6) 8_666 . ?
Br1 Cd1 C40 132.7(6) 8_666 . ?
Br1 Cd1 Br1A 11.7(3) 8_666 8_666 ?
Br1 Cd1 Br1A 21.78(15) . . ?
Br1 Cd1 Br1A 110.0(3) 8_666 . ?
Br1 Cd1 Br1A 91.9(2) . 8_666 ?
Br1 Cd1 O6 160.2(4) 8_666 . ?
Br1 Cd1 N4 105.9(5) 8_666 . ?
Br1 Cd1 N3 92.7(6) 8_666 5_565 ?
O5 Cd1 Cd1 111.1(6) . 8_666 ?
O5 Cd1 Br1 90.8(6) . . ?
O5 Cd1 C40 29.0(5) . . ?
O5 Cd1 Br1A 86.9(6) . . ?
O5 Cd1 Br1A 115.0(6) . 8_666 ?
O5 Cd1 O6 56.3(6) . . ?
O5 Cd1 N4 149.4(7) . . ?
O5 Cd1 N3 82.5(8) . 5_565 ?
C40 Cd1 Cd1 124.9(7) . 8_666 ?
C40 Cd1 Br1 94.7(7) . . ?
C40 Cd1 Br1A 143.2(5) . 8_666 ?
C40 Cd1 Br1A 81.0(7) . . ?
Br1A Cd1 Cd1 60.33(18) 8_666 8_666 ?
Br1A Cd1 Cd1 52.7(2) . 8_666 ?
Br1A Cd1 Br1A 112.92(18) 8_666 . ?
O6 Cd1 Cd1 126.5(4) . 8_666 ?
O6 Cd1 Br1 93.9(4) . . ?
O6 Cd1 C40 27.5(5) . . ?
O6 Cd1 Br1A 74.0(4) . . ?
O6 Cd1 Br1A 169.6(4) . 8_666 ?
O6 Cd1 N3 83.0(6) . 5_565 ?
N4 Cd1 Cd1 90.0(5) . 8_666 ?
N4 Cd1 Br1 96.6(5) . . ?
N4 Cd1 C40 120.5(7) . . ?
N4 Cd1 Br1A 89.0(5) . . ?
N4 Cd1 Br1A 94.5(5) . 8_666 ?
N4 Cd1 O6 93.4(6) . . ?
N4 Cd1 N3 89.6(8) . 5_565 ?
N3 Cd1 Cd1 150.5(6) 5_565 8_666 ?
N3 Cd1 Br1 173.3(6) 5_565 . ?
N3 Cd1 C40 79.8(9) 5_565 . ?
N3 Cd1 Br1A 156.8(6) 5_565 . ?
N3 Cd1 Br1A 90.3(5) 5_565 8_666 ?
N0AA C1AA C8 110.7(7) . . ?
C15 C14 C6AA 109.5(8) . . ?
C16 C14 C6AA 109.7(8) . . ?
C16 C14 C15 111.0(9) . . ?
C16 C14 C17 108.5(9) . . ?
C17 C14 C6AA 111.9(8) . . ?
C17 C14 C15 106.2(9) . . ?
C3AA C7AA C5AA 111.6(11) . . ?
C26 C30 C31 112.0(9) . . ?
C32 C30 C26 111.4(9) . . ?
C32 C30 C31 108.7(9) . . ?
C32 C30 C33 109.4(10) . . ?
C33 C30 C26 108.7(8) . . ?
C33 C30 C31 106.6(10) . . ?
C8AA C5 C5AA 112.7(11) . . ?
N0AA C2AA C3AA 108.9(8) . . ?
N0AA C2AA C8AA 112.8(9) . . ?
C3AA C2AA C8AA 111.6(8) . . ?
C5 C8AA C2AA 110.9(11) . . ?
C21 C22 C18 119(3) . . ?
C5 C5AA C7AA 112.4(11) . . ?
Cd1 Br1 Cd1 87.9(2) 8_666 . ?
Cd1A Br1 Cd1A 105.2(2) 8_666 . ?
Br1A Br1 Cd1 92.7(5) . . ?
Br1A Br1 Cd1 150.1(6) . 8_666 ?
Br1A Br1 Cd1A 73.0(4) . . ?
Br1A Br1 Cd1A 154.1(6) . 8_666 ?
C40 O5 Cd1 91.1(16) . . ?
Br1 Cd1A Br1 71.5(2) 8_666 . ?
Br1A Cd1A Br1 94.9(2) . 8_666 ?
Br1A Cd1A Br1 23.53(16) . . ?
O6A Cd1A Br1 117.0(4) . . ?
O6A Cd1A Br1 164.2(4) . 8_666 ?
O6A Cd1A Br1A 94.9(5) . . ?
O6A Cd1A C40A 29.1(6) . . ?
O5A Cd1A Br1 100.0(5) . . ?
O5A Cd1A Br1 105.3(9) . 8_666 ?
O5A Cd1A Br1A 96.8(6) . . ?
O5A Cd1A O6A 61.1(9) . . ?
O5A Cd1A C40A 32.1(9) . . ?
O5A Cd1A N4A 155.8(10) . . ?
O5A Cd1A N3A 83(7) . 5_565 ?
C40A Cd1A Br1 113.0(6) . . ?
C40A Cd1A Br1 136.6(6) . 8_666 ?
C40A Cd1A Br1A 98.0(7) . . ?
N4A Cd1A Br1 95.6(6) . 8_666 ?
N4A Cd1A Br1 98.1(6) . . ?
N4A Cd1A Br1A 93.3(6) . . ?
N4A Cd1A O6A 96.2(7) . . ?
N4A Cd1A C40A 124.6(8) . . ?
N4A Cd1A N3A 86(7) . 5_565 ?
N3A Cd1A Br1 156(6) 5_565 . ?
N3A Cd1A Br1 85(6) 5_565 8_666 ?
N3A Cd1A Br1A 180(7) 5_565 . ?
N3A Cd1A O6A 85(6) 5_565 . ?
N3A Cd1A C40A 82(6) 5_565 . ?
O5 C40 Cd1 60.0(15) . . ?
O5 C40 C41 119(3) . . ?
O6 C40 Cd1 65.4(14) . . ?
O6 C40 O5 125(2) . . ?
O6 C40 C41 116(3) . . ?
C41 C40 Cd1 173(3) . . ?
Cd1 Br1A Cd1 66.97(18) 8_666 . ?
Br1 Br1A Cd1 65.5(4) . . ?
Br1 Br1A Cd1 18.2(4) . 8_666 ?
Br1 Br1A Cd1A 83.5(5) . . ?
C40 O6 Cd1 87.1(16) . . ?
C40A O6A Cd1A 78.3(19) . . ?
C40A O5A Cd1A 88.8(15) . . ?
O6A C40A Cd1A 72.6(18) . . ?
O6A C40A O5A 132(3) . . ?
O6A C40A C41A 117(3) . . ?
O5A C40A Cd1A 59.2(15) . . ?
O5A C40A C41A 110.7(19) . . ?
C41A C40A Cd1A 162(3) . . ?
C34 C38 C37 120.0 . . ?
C38 C34 C28 127.0(12) . . ?
C35 C34 C28 113.0(12) . . ?
C35 C34 C38 120.0 . . ?
C34 C35 C36 120.0 . . ?
N4 C36 C35 120.0 . . ?
C36 N4 Cd1 120.8(9) . . ?
C36 N4 C37 120.0 . . ?
C37 N4 Cd1 118.4(9) . . ?
N4 C37 C38 120.0 . . ?
C36A N4A Cd1A 118.1(11) . . ?
C36A N4A C37A 120.0 . . ?
C37A N4A Cd1A 121.5(11) . . ?
N4A C36A C35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C35A C34A C28 128.0(14) . . ?
C38A C34A C28 112.0(14) . . ?
C38A C34A C35A 120.0 . . ?
C37A C38A C34A 120.0 . . ?
C38A C37A N4A 120.0 . . ?
C20 N3 Cd1 118.2(19) . 5_465 ?
C21 N3 Cd1 123(2) . 5_465 ?
C21 N3 C20 118(2) . . ?
C18 C19 C20 122(2) . . ?
N3 C20 C19 121(2) . . ?
C22 C18 C12 121(2) . . ?
C19 C18 C12 124(2) . . ?
C19 C18 C22 115(2) . . ?
N3 C21 C22 125(3) . . ?
C18A C22A C21A 120.0 . . ?
C22A C18A C12 122.0(17) . . ?
C22A C18A C19A 120.0 . . ?
C19A C18A C12 117.0(17) . . ?
C20A C19A C18A 120.0 . . ?
C19A C20A N3A 120.0 . . ?
C20A N3A Cd1A 121.5(11) . 5_465 ?
C20A N3A C21A 120.0 . . ?
C21A N3A Cd1A 117.6(11) . 5_465 ?
N3A C21A C22A 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
