#------------------------------------------------------------------------------
#$Date: 2015-08-08 05:21:59 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153190 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/55/7035520.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7035520
loop_
_publ_author_name
'Du, Xia'
'Li, Zijian'
'Liu, Yan'
'Yang, Shiping'
'Cui, Yong'
_publ_section_title
;
 Chiral porous metal-organic frameworks containing μ-oxo-bis[Ti(salan)]
 units for asymmetric cyanation of aldehydes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12999
_journal_page_last               13002
_journal_paper_doi               10.1039/c5dt01682g
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C86 H110 Cd2 N8 O15 Ti2'
_chemical_formula_sum            'C86 H110 Cd2 N8 O15 Ti2'
_chemical_formula_weight         1816.41
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-06-07
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-06-08 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9325(12)
_cell_length_b                   26.873(2)
_cell_length_c                   27.147(2)
_cell_measurement_temperature    173(2)
_cell_volume                     10164.1(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.822
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_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
_exptl_absorpt_coefficient_mu    5.059
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.187
_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
_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_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_restrained_S_all      0.895
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0511
_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
_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_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01682g2.cif
_cod_data_source_block           mof1_sq
_cod_depositor_comments
'Adding full bibliography for 7035520--7035521.cif.'
_cod_original_cell_volume        10164.2(15)
_cod_database_code               7035520
_audit_block_doi                 10.5517/cc14hyvf
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.863
_shelx_estimated_absorpt_t_min   0.751
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
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 .
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'
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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
