#------------------------------------------------------------------------------
#$Date: 2017-10-26 04:32:13 +0300 (Thu, 26 Oct 2017) $
#$Revision: 202336 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/08/7120827.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_7120827
loop_
_publ_author_name
'Gunnlaugsson, Thorfinnur'
'Shanmugaraju, Sankarasekaran'
'Hawes, Chris Samuel'
'Savyasachi, A. J.'
'Blasco, Salvador'
'Kitchen, Jonathan A.'
_publ_section_title
;
 Supramolecular coordination polymers using a close to
 ‘V-shaped’ fluorescent 4-amino-1,8-naphthalimide
 Tröger’s base scaffold
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC07333J
_journal_year                    2017
_chemical_formula_moiety         'C78 H52 Cd N12.5 O11, 1.5(N O3)'
_chemical_formula_sum            'C78 H55 Cd N14 O15.5'
_chemical_formula_weight         1548.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-08-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2017-08-14 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.5400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9643(8)
_cell_length_b                   26.5902(13)
_cell_length_c                   19.4124(8)
_cell_measurement_reflns_used    9111
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.016
_cell_measurement_theta_min      2.186
_cell_volume                     8366.7(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_av_unetI/netI     0.1168
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            75827
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.440
_diffrn_reflns_theta_min         1.392
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0764 before and 0.0504 after correction. The Ratio of minimum to maximum transmission is 0.7771. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       block
_exptl_crystal_F_000             3172
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.087
_refine_diff_density_max         1.054
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         15377
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.0698
_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)+(0.1156P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.2214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7083
_reflns_number_total             15377
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc07333j2.cif
_cod_data_source_block           TB_Cd_CP
_cod_original_formula_sum        'C78 H55 Cd N14 O15.50'
_cod_database_code               7120827
_shelx_shelxl_version_number     2014/7
_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   0.972
_shelx_estimated_absorpt_t_min   0.915
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{O19, O10}
3. Uiso/Uaniso restraints and constraints
Uanis(N15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O14) = Uanis(O15) = Uanis(O16) = Uanis(N15) = Uanis(O18) = Uanis(O17) =
Uanis(N14)
Uanis(O19) = Uanis(O10)
4. Rigid body (RIGU) restrains
 O9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O10, O17, O18, N14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O14, O15, O16, N15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O10(0.5) O17(0.5) O18(0.5) N14(0.5) O14(0.5) O15(0.5) O16(0.5)
 N15(0.5) O19(0.5)
6.a Free rotating group:
 O10(O17,O18,N14), O14(O15,O16,N15), O11(O12,O13,N13)
6.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C52(H52A,
 H52B), C63(H63A,H63B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B),
 C91(H91A,H91B)
6.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29),
 C33(H33), C43(H43), C44(H44), C45(H45), C51(H51), C54(H54), C55(H55), C56(H56),
  C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C66(H66), C70(H70),
 C71(H71), C72(H72), C80(H80), C86(H86), C87(H87), C88(H88), C93(H93), C94(H94),
  C95(H95), C96(H96)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 1.0000 0.5000 0.5000 0.03914(19) Uani 1 2 d S T P . .
Cd2 Cd 0.5000 0.5000 0.0000 0.0485(2) Uani 1 2 d S T P . .
O1 O 0.8730(2) 0.64721(16) 0.5925(2) 0.0429(11) Uani 1 1 d . . . . .
O2 O 0.8273(2) 0.76356(16) 0.4079(2) 0.0396(10) Uani 1 1 d . . . . .
O3 O 0.2609(3) 0.5751(2) 0.1172(3) 0.0646(15) Uani 1 1 d . . . . .
O4 O 0.2423(3) 0.6498(2) -0.0987(3) 0.0761(18) Uani 1 1 d . . . . .
O5 O 1.2245(2) 0.62521(17) 0.5239(2) 0.0448(11) Uani 1 1 d . . . . .
O6 O 1.2183(2) 0.70927(16) 0.7256(2) 0.0386(10) Uani 1 1 d . . . . .
O7 O 0.6465(2) 0.76329(17) 0.1957(2) 0.0441(11) Uani 1 1 d . . . . .
O8 O 0.6304(2) 0.66057(16) 0.0043(2) 0.0414(11) Uani 1 1 d . . . . .
O9 O 0.8893(3) 0.5179(2) 0.5293(3) 0.0683(15) Uani 1 1 d . U . A 1
O10 O 0.5060(4) 0.4473(2) 0.0965(3) 0.0971(17) Uani 0.5 1 d . U . B 2
O17 O 0.5721(9) 0.4259(7) 0.2148(4) 0.162(3) Uani 0.5 1 d G U . B 2
O18 O 0.6226(7) 0.4085(7) 0.1348(7) 0.162(3) Uani 0.5 1 d G U . B 2
N14 N 0.5669(4) 0.4273(3) 0.1487(4) 0.162(3) Uani 0.5 1 d G U . B 2
O14 O 0.6426(9) 0.4823(7) 0.2333(7) 0.162(3) Uani 0.5 1 d . U . C 1
O15 O 0.6614(8) 0.4883(6) 0.3505(6) 0.162(3) Uani 0.5 1 d G U . C 1
O16 O 0.5488(7) 0.4560(6) 0.2661(8) 0.162(3) Uani 0.5 1 d G U . C 1
N15 N 0.6176(6) 0.4755(4) 0.2833(5) 0.162(3) Uani 0.5 1 d G U . C 1
O19 O 0.5060(4) 0.4473(2) 0.0965(3) 0.0971(17) Uani 0.5 1 d . . . B 1
N1 N 0.9892(3) 0.58241(19) 0.4547(3) 0.0384(12) Uani 1 1 d . . . . .
N2 N 0.8495(3) 0.70577(18) 0.5011(2) 0.0316(12) Uani 1 1 d . . . . .
N3 N 0.4576(3) 0.7433(2) 0.3770(3) 0.0384(13) Uani 1 1 d . . . . .
N4 N 0.4266(3) 0.7877(2) 0.2580(3) 0.0429(14) Uani 1 1 d . . . . .
N5 N 0.2464(3) 0.6153(3) 0.0085(3) 0.0571(18) Uani 1 1 d . . . . .
N6 N 0.3570(3) 0.4941(2) -0.0501(3) 0.0581(16) Uani 1 1 d . . . . .
N7 N 1.0894(3) 0.53278(19) 0.6184(3) 0.0396(13) Uani 1 1 d . . . . .
N8 N 1.2225(3) 0.66840(19) 0.6241(3) 0.0376(12) Uani 1 1 d . . . . .
N9 N 1.0372(3) 0.8262(2) 0.3500(3) 0.0379(13) Uani 1 1 d . . . . .
N10 N 1.0235(3) 0.7759(2) 0.2410(3) 0.0401(13) Uani 1 1 d . . . . .
N11 N 0.6394(2) 0.71237(19) 0.1002(2) 0.0317(12) Uani 1 1 d . . . . .
N12 N 0.4987(3) 0.5696(2) 0.0780(3) 0.0460(14) Uani 1 1 d . . . . .
C19 C 0.9758(3) 0.6191(2) 0.4955(3) 0.0352(15) Uani 1 1 d . . . . .
H19 H 0.9808 0.6109 0.5449 0.042 Uiso 1 1 calc R . . . .
C20 C 0.9554(3) 0.6678(2) 0.4704(3) 0.0326(14) Uani 1 1 d . . . . .
C21 C 0.9478(3) 0.6785(3) 0.3978(4) 0.0419(16) Uani 1 1 d . . . . .
H21 H 0.9324 0.7114 0.3775 0.050 Uiso 1 1 calc R . . . .
C22 C 0.9622(4) 0.6424(3) 0.3550(4) 0.0428(16) Uani 1 1 d . . . . .
H22 H 0.9577 0.6497 0.3054 0.051 Uiso 1 1 calc R . . . .
C23 C 0.9835(4) 0.5950(3) 0.3862(4) 0.0466(17) Uani 1 1 d . . . . .
H23 H 0.9948 0.5699 0.3571 0.056 Uiso 1 1 calc R . . . .
C24 C 0.9382(3) 0.7056(2) 0.5183(3) 0.0367(15) Uani 1 1 d . . . . .
H24A H 0.9713 0.6976 0.5730 0.044 Uiso 1 1 calc R . . . .
H24B H 0.9545 0.7394 0.5085 0.044 Uiso 1 1 calc R . . . .
C25 C 0.8236(3) 0.6736(2) 0.5430(3) 0.0368(15) Uani 1 1 d . . . . .
C26 C 0.7346(3) 0.6751(2) 0.5259(3) 0.0377(15) Uani 1 1 d . . . . .
C27 C 0.7068(4) 0.6475(2) 0.5686(3) 0.0442(16) Uani 1 1 d . . . . .
H27 H 0.7435 0.6265 0.6083 0.053 Uiso 1 1 calc R . . . .
C28 C 0.6227(4) 0.6503(3) 0.5532(4) 0.0466(17) Uani 1 1 d . . . . .
H28 H 0.6034 0.6313 0.5836 0.056 Uiso 1 1 calc R . . . .
C29 C 0.5689(3) 0.6793(2) 0.4966(3) 0.0401(16) Uani 1 1 d . . . . .
H29 H 0.5128 0.6804 0.4881 0.048 Uiso 1 1 calc R . . . .
C30 C 0.5948(3) 0.7080(2) 0.4498(3) 0.0338(14) Uani 1 1 d . . . . .
C31 C 0.5414(3) 0.7391(2) 0.3886(3) 0.0355(15) Uani 1 1 d . . . . .
C32 C 0.5721(3) 0.7659(2) 0.3454(3) 0.0380(15) Uani 1 1 d . . . . .
C33 C 0.6561(3) 0.7650(2) 0.3633(3) 0.0349(15) Uani 1 1 d . . . . .
H33 H 0.6762 0.7846 0.3340 0.042 Uiso 1 1 calc R . . . .
C34 C 0.7096(3) 0.7367(2) 0.4218(3) 0.0327(14) Uani 1 1 d . . . . .
C35 C 0.7981(3) 0.7372(2) 0.4416(3) 0.0326(14) Uani 1 1 d . . . . .
C36 C 0.6799(3) 0.7061(2) 0.4646(3) 0.0346(14) Uani 1 1 d . . . . .
C37 C 0.5145(3) 0.7977(3) 0.2771(3) 0.0444(17) Uani 1 1 d . . . . .
H37A H 0.5265 0.8338 0.2893 0.053 Uiso 1 1 calc R . . . .
H37B H 0.5252 0.7900 0.2323 0.053 Uiso 1 1 calc R . . . .
C38 C 0.4197(4) 0.7880(3) 0.3309(3) 0.0475(18) Uani 1 1 d . . . . .
H38A H 0.4470 0.8185 0.3602 0.057 Uiso 1 1 calc R . . . .
H38B H 0.3608 0.7895 0.3205 0.057 Uiso 1 1 calc R . . . .
C39 C 0.4056(3) 0.7000(3) 0.3385(3) 0.0438(17) Uani 1 1 d . . . . .
H39A H 0.3558 0.7001 0.3481 0.053 Uiso 1 1 calc R . . . .
H39B H 0.4364 0.6686 0.3598 0.053 Uiso 1 1 calc R . . . .
C40 C 0.3797(3) 0.7016(3) 0.2524(3) 0.0398(16) Uani 1 1 d . . . . .
C41 C 0.3947(3) 0.7432(3) 0.2178(3) 0.0397(16) Uani 1 1 d . . . . .
C42 C 0.3726(3) 0.7419(3) 0.1374(3) 0.0397(16) Uani 1 1 d . U . . .
C43 C 0.3864(3) 0.7839(3) 0.0981(3) 0.0460(18) Uani 1 1 d . . . . .
H43 H 0.4114 0.8136 0.1257 0.055 Uiso 1 1 calc R . . . .
C44 C 0.3639(4) 0.7817(3) 0.0208(4) 0.054(2) Uani 1 1 d . . . . .
H44 H 0.3737 0.8097 -0.0046 0.065 Uiso 1 1 calc R . . . .
C45 C 0.3266(4) 0.7382(4) -0.0207(4) 0.058(2) Uani 1 1 d . . . . .
H45 H 0.3118 0.7369 -0.0740 0.070 Uiso 1 1 calc R . . . .
C46 C 0.3112(3) 0.6974(3) 0.0150(4) 0.050(2) Uani 1 1 d . . . . .
C47 C 0.2652(4) 0.6541(3) -0.0305(4) 0.061(2) Uani 1 1 d . . . . .
C48 C 0.3344(4) 0.6982(3) 0.0952(3) 0.0442(17) Uani 1 1 d . . . . .
C49 C 0.3190(3) 0.6573(3) 0.1324(4) 0.0481(19) Uani 1 1 d . . . . .
C50 C 0.2741(4) 0.6124(3) 0.0888(4) 0.057(2) Uani 1 1 d . . . . .
C51 C 0.3420(3) 0.6590(3) 0.2102(3) 0.0432(17) Uani 1 1 d . . . . .
H51 H 0.3319 0.6308 0.2350 0.052 Uiso 1 1 calc R . . . .
C52 C 0.1905(4) 0.5749(3) -0.0366(4) 0.071(3) Uani 1 1 d . . . . .
H52A H 0.1490 0.5894 -0.0848 0.086 Uiso 1 1 calc R . . . .
H52B H 0.1607 0.5616 -0.0079 0.086 Uiso 1 1 calc R . . . .
C53 C 0.2330(4) 0.5313(3) -0.0558(4) 0.058(2) Uani 1 1 d . . . . .
C54 C 0.3167(4) 0.5308(3) -0.0330(4) 0.054(2) Uani 1 1 d . . . . .
H54 H 0.3481 0.5582 -0.0032 0.065 Uiso 1 1 calc R . . . .
C55 C 0.3102(4) 0.4556(3) -0.0945(4) 0.068(2) Uani 1 1 d . . . . .
H55 H 0.3372 0.4297 -0.1089 0.082 Uiso 1 1 calc R . . . .
C56 C 0.2283(4) 0.4525(3) -0.1187(5) 0.074(2) Uani 1 1 d . . . . .
H56 H 0.1984 0.4249 -0.1490 0.089 Uiso 1 1 calc R . . . .
C57 C 0.1877(4) 0.4907(3) -0.0988(4) 0.065(2) Uani 1 1 d . . . . .
H57 H 0.1298 0.4889 -0.1143 0.078 Uiso 1 1 calc R . . . .
C58 C 1.0722(4) 0.5339(3) 0.6788(4) 0.0474(17) Uani 1 1 d . . . . .
H58 H 1.0265 0.5154 0.6779 0.057 Uiso 1 1 calc R . . . .
C59 C 1.1213(5) 0.5622(3) 0.7437(4) 0.058(2) Uani 1 1 d . . . . .
H59 H 1.1103 0.5615 0.7873 0.069 Uiso 1 1 calc R . . . .
C60 C 1.1844(4) 0.5906(3) 0.7443(4) 0.0489(17) Uani 1 1 d . . . . .
H60 H 1.2171 0.6102 0.7878 0.059 Uiso 1 1 calc R . . . .
C61 C 1.2006(3) 0.5907(2) 0.6810(3) 0.0399(15) Uani 1 1 d . . . . .
C62 C 1.1511(4) 0.5597(2) 0.6202(3) 0.0409(16) Uani 1 1 d . . . . .
H62 H 1.1632 0.5581 0.5772 0.049 Uiso 1 1 calc R . . . .
C63 C 1.2648(4) 0.6247(2) 0.6747(3) 0.0456(16) Uani 1 1 d . . . . .
H63A H 1.3031 0.6369 0.7260 0.055 Uiso 1 1 calc R . . . .
H63B H 1.2971 0.6058 0.6530 0.055 Uiso 1 1 calc R . . . .
C64 C 1.2043(3) 0.6635(3) 0.5470(3) 0.0377(15) Uani 1 1 d . . . . .
C65 C 1.1619(3) 0.7060(2) 0.4973(3) 0.0293(14) Uani 1 1 d . . . . .
C66 C 1.1454(3) 0.7038(2) 0.4223(3) 0.0378(15) Uani 1 1 d . . . . .
H66 H 1.1623 0.6752 0.4033 0.045 Uiso 1 1 calc R . . . .
C67 C 1.1035(3) 0.7432(3) 0.3718(3) 0.0361(15) Uani 1 1 d . . . . .
C68 C 1.0782(3) 0.7856(2) 0.3991(3) 0.0337(14) Uani 1 1 d . . . . .
C69 C 1.0972(3) 0.7882(2) 0.4786(3) 0.0323(14) Uani 1 1 d . . . . .
C70 C 1.0780(3) 0.8319(2) 0.5104(3) 0.0325(14) Uani 1 1 d . . . . .
H70 H 1.0494 0.8590 0.4778 0.039 Uiso 1 1 calc R . . . .
C71 C 1.1001(3) 0.8354(2) 0.5868(3) 0.0337(14) Uani 1 1 d . . . . .
H71 H 1.0877 0.8650 0.6073 0.040 Uiso 1 1 calc R . . . .
C72 C 1.1414(3) 0.7950(2) 0.6354(3) 0.0340(14) Uani 1 1 d . . . . .
H72 H 1.1569 0.7973 0.6886 0.041 Uiso 1 1 calc R . . . .
C73 C 1.1592(3) 0.7523(2) 0.6056(3) 0.0301(13) Uani 1 1 d . . . . .
C74 C 1.2018(3) 0.7093(2) 0.6576(4) 0.0347(15) Uani 1 1 d . . . . .
C75 C 1.1383(3) 0.7485(2) 0.5266(3) 0.0306(14) Uani 1 1 d . . . . .
C76 C 1.0852(3) 0.7383(3) 0.2881(3) 0.0407(16) Uani 1 1 d . . . . .
H76A H 1.1368 0.7430 0.2822 0.049 Uiso 1 1 calc R . . . .
H76B H 1.0641 0.7041 0.2700 0.049 Uiso 1 1 calc R . . . .
C77 C 1.0485(4) 0.8246(3) 0.2799(3) 0.0435(16) Uani 1 1 d . . . . .
H77A H 1.1073 0.8307 0.2923 0.052 Uiso 1 1 calc R . . . .
H77B H 1.0155 0.8516 0.2451 0.052 Uiso 1 1 calc R . . . .
C78 C 0.9477(3) 0.8271(2) 0.3271(3) 0.0385(15) Uani 1 1 d . . . . .
H78A H 0.9267 0.8616 0.3104 0.046 Uiso 1 1 calc R . . . .
H78B H 0.9372 0.8187 0.3718 0.046 Uiso 1 1 calc R . . . .
C79 C 0.9013(3) 0.7909(2) 0.2636(3) 0.0332(14) Uani 1 1 d . . . . .
C80 C 0.8162(3) 0.7826(2) 0.2422(3) 0.0359(15) Uani 1 1 d . . . . .
H80 H 0.7897 0.8003 0.2678 0.043 Uiso 1 1 calc R . . . .
C81 C 0.7711(3) 0.7492(2) 0.1847(3) 0.0312(14) Uani 1 1 d . . . . .
C82 C 0.6829(3) 0.7432(2) 0.1624(3) 0.0359(15) Uani 1 1 d . . . . .
C83 C 0.8103(3) 0.7220(2) 0.1474(3) 0.0328(14) Uani 1 1 d . . . . .
C84 C 0.7640(3) 0.6890(2) 0.0862(3) 0.0346(14) Uani 1 1 d . . . . .
C85 C 0.6738(3) 0.6857(2) 0.0596(3) 0.0367(15) Uani 1 1 d . . . . .
C86 C 0.8024(3) 0.6621(2) 0.0497(3) 0.0392(15) Uani 1 1 d . . . . .
H86 H 0.7714 0.6398 0.0093 0.047 Uiso 1 1 calc R . . . .
C87 C 0.8883(4) 0.6681(3) 0.0730(3) 0.0429(16) Uani 1 1 d . . . . .
H87 H 0.9148 0.6489 0.0487 0.051 Uiso 1 1 calc R . . . .
C88 C 0.9338(3) 0.7012(2) 0.1299(3) 0.0381(16) Uani 1 1 d . . . . .
H88 H 0.9908 0.7057 0.1432 0.046 Uiso 1 1 calc R . . . .
C89 C 0.8962(3) 0.7285(2) 0.1688(3) 0.0334(14) Uani 1 1 d . . . . .
C90 C 0.9410(3) 0.7645(2) 0.2275(3) 0.0344(14) Uani 1 1 d . . . . .
C91 C 0.5500(3) 0.7066(2) 0.0750(3) 0.0375(15) Uani 1 1 d . . . . .
H91A H 0.5215 0.7077 0.0186 0.045 Uiso 1 1 calc R . . . .
H91B H 0.5291 0.7347 0.0952 0.045 Uiso 1 1 calc R . . . .
C92 C 0.5316(3) 0.6575(2) 0.1028(3) 0.0358(15) Uani 1 1 d . . . . .
C93 C 0.5368(3) 0.6517(2) 0.1750(4) 0.0383(15) Uani 1 1 d . . . . .
H93 H 0.5518 0.6794 0.2093 0.046 Uiso 1 1 calc R . . . .
C94 C 0.5203(4) 0.6058(3) 0.1976(4) 0.0472(17) Uani 1 1 d . . . . .
H94 H 0.5201 0.6021 0.2462 0.057 Uiso 1 1 calc R . . . .
C95 C 0.5042(4) 0.5655(3) 0.1501(4) 0.0490(18) Uani 1 1 d . . . . .
H95 H 0.4965 0.5335 0.1677 0.059 Uiso 1 1 calc R . . . .
C96 C 0.5110(3) 0.6161(3) 0.0554(4) 0.0408(16) Uani 1 1 d . . . . .
H96 H 0.5051 0.6202 0.0047 0.049 Uiso 1 1 calc R . . . .
O11 O 1.0795(4) 0.6132(3) 0.2557(4) 0.140(3) Uani 1 1 d . . . D -1
O12 O 1.0479(6) 0.5601(3) 0.1633(5) 0.206(5) Uani 1 1 d G . . D -1
O13 O 0.9732(5) 0.5651(4) 0.2251(5) 0.239(7) Uani 1 1 d G . . D -1
N13 N 1.0336(4) 0.5795(2) 0.2147(3) 0.140(4) Uani 1 1 d G . . D -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O9 Cd1 O9 180.0 . 3_766
N1 Cd1 O9 92.32(18) 3_766 .
N1 Cd1 O9 92.31(18) . 3_766
N1 Cd1 O9 87.69(18) . .
N1 Cd1 O9 87.68(18) 3_766 3_766
N1 Cd1 N1 180.0 . 3_766
N7 Cd1 O9 91.11(17) . 3_766
N7 Cd1 O9 88.89(17) . .
N7 Cd1 O9 88.89(17) 3_766 3_766
N7 Cd1 O9 91.11(17) 3_766 .
N7 Cd1 N1 93.98(17) . 3_766
N7 Cd1 N1 86.02(17) . .
N7 Cd1 N1 93.97(17) 3_766 .
N7 Cd1 N1 86.02(17) 3_766 3_766
N7 Cd1 N7 180.0 3_766 .
O10 Cd2 O10 180.0 3_665 .
O10 Cd2 N6 92.6(2) 3_665 .
O10 Cd2 N6 92.6(2) . 3_665
O10 Cd2 N6 87.4(2) . .
O10 Cd2 N6 87.4(2) 3_665 3_665
O10 Cd2 N12 88.0(2) 3_665 3_665
O10 Cd2 N12 88.0(2) . .
O10 Cd2 N12 92.0(2) 3_665 .
O10 Cd2 N12 92.0(2) . 3_665
O19 Cd2 O19 180.0 3_665 .
O19 Cd2 N6 87.4(2) . .
O19 Cd2 N6 92.6(2) . 3_665
O19 Cd2 N6 92.6(2) 3_665 .
O19 Cd2 N6 87.4(2) 3_665 3_665
O19 Cd2 N12 92.0(2) . 3_665
O19 Cd2 N12 88.0(2) 3_665 3_665
O19 Cd2 N12 92.0(2) 3_665 .
O19 Cd2 N12 88.0(2) . .
N6 Cd2 N6 180.0 . 3_665
N6 Cd2 N12 90.39(18) . .
N6 Cd2 N12 89.61(18) . 3_665
N6 Cd2 N12 90.39(18) 3_665 3_665
N6 Cd2 N12 89.61(18) 3_665 .
N12 Cd2 N12 180.0 3_665 .
N14 O10 Cd2 129.6(5) . .
O10 N14 O17 119.9 . .
O10 N14 O18 120.1 . .
O18 N14 O17 120.0 . .
O14 N15 O16 120.0 . .
O15 N15 O14 120.1 . .
O15 N15 O16 119.9 . .
C19 N1 Cd1 117.8(4) . .
C23 N1 Cd1 124.7(4) . .
C23 N1 C19 116.7(5) . .
C25 N2 C24 117.7(5) . .
C25 N2 C35 125.5(5) . .
C35 N2 C24 116.8(5) . .
C31 N3 C38 109.9(5) . .
C31 N3 C39 114.5(5) . .
C38 N3 C39 107.4(5) . .
C38 N4 C37 106.3(4) . .
C41 N4 C37 115.4(5) . .
C41 N4 C38 110.9(5) . .
C47 N5 C50 125.3(7) . .
C47 N5 C52 118.4(6) . .
C50 N5 C52 116.2(7) . .
C54 N6 Cd2 117.6(5) . .
C54 N6 C55 116.8(6) . .
C55 N6 Cd2 125.6(5) . .
C58 N7 Cd1 123.4(4) . .
C62 N7 Cd1 116.5(4) . .
C62 N7 C58 118.6(5) . .
C64 N8 C63 116.7(5) . .
C64 N8 C74 125.9(5) . .
C74 N8 C63 117.4(5) . .
C68 N9 C77 111.3(5) . .
C68 N9 C78 113.6(4) . .
C77 N9 C78 106.9(4) . .
C77 N10 C76 107.2(5) . .
C90 N10 C76 114.5(5) . .
C90 N10 C77 110.3(5) . .
C82 N11 C85 125.1(5) . .
C82 N11 C91 118.4(4) . .
C85 N11 C91 116.5(5) . .
C95 N12 Cd2 124.8(5) . .
C96 N12 Cd2 116.8(4) . .
C96 N12 C95 116.9(6) . .
N1 C19 H19 117.8 . .
N1 C19 C20 124.3(5) . .
C20 C19 H19 117.8 . .
C19 C20 C21 116.5(6) . .
C19 C20 C24 120.7(5) . .
C21 C20 C24 122.7(6) . .
C20 C21 H21 119.5 . .
C22 C21 C20 121.0(6) . .
C22 C21 H21 119.5 . .
C21 C22 H22 121.2 . .
C21 C22 C23 117.7(6) . .
C23 C22 H22 121.2 . .
N1 C23 C22 123.7(6) . .
N1 C23 H23 118.1 . .
C22 C23 H23 118.1 . .
N2 C24 C20 110.7(4) . .
N2 C24 H24A 109.5 . .
N2 C24 H24B 109.5 . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
H24A C24 H24B 108.1 . .
O1 C25 N2 120.4(5) . .
O1 C25 C26 122.7(6) . .
N2 C25 C26 116.8(5) . .
C27 C26 C25 119.6(6) . .
C27 C26 C36 121.3(5) . .
C36 C26 C25 119.1(5) . .
C26 C27 H27 120.5 . .
C26 C27 C28 119.0(6) . .
C28 C27 H27 120.5 . .
C27 C28 H28 119.1 . .
C29 C28 C27 121.9(6) . .
C29 C28 H28 119.1 . .
C28 C29 H29 119.5 . .
C28 C29 C30 121.0(6) . .
C30 C29 H29 119.5 . .
C29 C30 C31 124.0(5) . .
C29 C30 C36 118.2(5) . .
C31 C30 C36 117.7(5) . .
C30 C31 N3 117.5(5) . .
C32 C31 N3 122.2(5) . .
C32 C31 C30 120.2(5) . .
C31 C32 C33 120.8(5) . .
C31 C32 C37 120.7(5) . .
C33 C32 C37 118.5(5) . .
C32 C33 H33 119.4 . .
C34 C33 C32 121.1(6) . .
C34 C33 H33 119.4 . .
C33 C34 C35 120.7(5) . .
C33 C34 C36 119.9(5) . .
C36 C34 C35 119.4(5) . .
O2 C35 N2 120.0(5) . .
O2 C35 C34 122.2(5) . .
N2 C35 C34 117.7(5) . .
C30 C36 C26 118.6(5) . .
C34 C36 C26 121.3(5) . .
C34 C36 C30 120.0(5) . .
N4 C37 C32 111.4(5) . .
N4 C37 H37A 109.3 . .
N4 C37 H37B 109.3 . .
C32 C37 H37A 109.3 . .
C32 C37 H37B 109.3 . .
H37A C37 H37B 108.0 . .
N3 C38 N4 111.8(5) . .
N3 C38 H38A 109.2 . .
N3 C38 H38B 109.2 . .
N4 C38 H38A 109.2 . .
N4 C38 H38B 109.2 . .
H38A C38 H38B 107.9 . .
N3 C39 H39A 109.4 . .
N3 C39 H39B 109.4 . .
N3 C39 C40 111.2(5) . .
H39A C39 H39B 108.0 . .
C40 C39 H39A 109.4 . .
C40 C39 H39B 109.4 . .
C41 C40 C39 121.6(6) . .
C41 C40 C51 120.9(6) . .
C51 C40 C39 117.5(6) . .
N4 C41 C42 118.8(6) . .
C40 C41 N4 121.7(5) . .
C40 C41 C42 119.4(6) . .
C43 C42 C41 122.0(6) . .
C48 C42 C41 119.0(6) . .
C48 C42 C43 118.9(6) . .
C42 C43 H43 119.7 . .
C44 C43 C42 120.6(7) . .
C44 C43 H43 119.7 . .
C43 C44 H44 119.8 . .
C43 C44 C45 120.4(7) . .
C45 C44 H44 119.8 . .
C44 C45 H45 119.7 . .
C46 C45 C44 120.5(7) . .
C46 C45 H45 119.7 . .
C45 C46 C47 119.7(7) . .
C45 C46 C48 120.7(7) . .
C48 C46 C47 119.4(8) . .
O4 C47 N5 118.1(8) . .
O4 C47 C46 124.7(9) . .
N5 C47 C46 117.1(7) . .
C42 C48 C46 118.9(7) . .
C49 C48 C42 119.6(6) . .
C49 C48 C46 121.4(7) . .
C48 C49 C50 120.7(7) . .
C51 C49 C48 120.4(6) . .
C51 C49 C50 118.8(7) . .
O3 C50 N5 120.0(7) . .
O3 C50 C49 124.5(7) . .
N5 C50 C49 115.5(8) . .
C40 C51 H51 119.7 . .
C49 C51 C40 120.6(7) . .
C49 C51 H51 119.7 . .
N5 C52 H52A 108.6 . .
N5 C52 H52B 108.6 . .
N5 C52 C53 114.6(5) . .
H52A C52 H52B 107.6 . .
C53 C52 H52A 108.6 . .
C53 C52 H52B 108.6 . .
C54 C53 C52 121.6(7) . .
C54 C53 C57 117.5(7) . .
C57 C53 C52 120.8(6) . .
N6 C54 C53 124.1(7) . .
N6 C54 H54 118.0 . .
C53 C54 H54 118.0 . .
N6 C55 H55 118.3 . .
C56 C55 N6 123.3(7) . .
C56 C55 H55 118.3 . .
C55 C56 H56 120.5 . .
C55 C56 C57 119.0(8) . .
C57 C56 H56 120.5 . .
C53 C57 C56 119.2(6) . .
C53 C57 H57 120.4 . .
C56 C57 H57 120.4 . .
N7 C58 H58 119.8 . .
N7 C58 C59 120.3(6) . .
C59 C58 H58 119.8 . .
C58 C59 H59 119.9 . .
C60 C59 C58 120.3(6) . .
C60 C59 H59 119.9 . .
C59 C60 H60 120.3 . .
C59 C60 C61 119.3(6) . .
C61 C60 H60 120.3 . .
C60 C61 C62 116.6(6) . .
C60 C61 C63 122.3(6) . .
C62 C61 C63 121.0(6) . .
N7 C62 C61 124.7(6) . .
N7 C62 H62 117.7 . .
C61 C62 H62 117.7 . .
N8 C63 C61 109.2(5) . .
N8 C63 H63A 109.9 . .
N8 C63 H63B 109.9 . .
C61 C63 H63A 109.9 . .
C61 C63 H63B 109.9 . .
H63A C63 H63B 108.3 . .
O5 C64 N8 119.9(6) . .
O5 C64 C65 123.4(6) . .
N8 C64 C65 116.7(6) . .
C66 C65 C64 119.0(6) . .
C66 C65 C75 120.2(6) . .
C75 C65 C64 120.9(5) . .
C65 C66 H66 119.4 . .
C65 C66 C67 121.2(6) . .
C67 C66 H66 119.4 . .
C66 C67 C76 118.9(6) . .
C68 C67 C66 119.9(5) . .
C68 C67 C76 121.2(6) . .
N9 C68 C69 120.0(6) . .
C67 C68 N9 121.1(5) . .
C67 C68 C69 118.8(6) . .
C70 C69 C68 121.1(6) . .
C75 C69 C68 119.8(6) . .
C75 C69 C70 119.0(5) . .
C69 C70 H70 119.5 . .
C71 C70 C69 121.0(6) . .
C71 C70 H70 119.5 . .
C70 C71 H71 120.1 . .
C70 C71 C72 119.9(6) . .
C72 C71 H71 120.1 . .
C71 C72 H72 120.0 . .
C73 C72 C71 119.9(5) . .
C73 C72 H72 120.0 . .
C72 C73 C74 119.4(5) . .
C72 C73 C75 120.8(6) . .
C75 C73 C74 119.8(5) . .
O6 C74 N8 120.8(6) . .
O6 C74 C73 123.0(6) . .
N8 C74 C73 116.1(5) . .
C65 C75 C73 120.5(5) . .
C69 C75 C65 120.1(5) . .
C69 C75 C73 119.3(5) . .
N10 C76 C67 111.2(5) . .
N10 C76 H76A 109.4 . .
N10 C76 H76B 109.4 . .
C67 C76 H76A 109.4 . .
C67 C76 H76B 109.4 . .
H76A C76 H76B 108.0 . .
N9 C77 N10 111.7(5) . .
N9 C77 H77A 109.3 . .
N9 C77 H77B 109.3 . .
N10 C77 H77A 109.3 . .
N10 C77 H77B 109.3 . .
H77A C77 H77B 107.9 . .
N9 C78 H78A 109.1 . .
N9 C78 H78B 109.1 . .
N9 C78 C79 112.6(5) . .
H78A C78 H78B 107.8 . .
C79 C78 H78A 109.1 . .
C79 C78 H78B 109.1 . .
C80 C79 C78 119.2(5) . .
C90 C79 C78 121.0(5) . .
C90 C79 C80 119.9(5) . .
C79 C80 H80 119.3 . .
C81 C80 C79 121.3(5) . .
C81 C80 H80 119.3 . .
C80 C81 C82 119.6(5) . .
C80 C81 C83 119.7(5) . .
C83 C81 C82 120.7(5) . .
O7 C82 N11 119.3(5) . .
O7 C82 C81 123.6(6) . .
N11 C82 C81 117.0(5) . .
C81 C83 C84 120.3(5) . .
C81 C83 C89 120.4(5) . .
C84 C83 C89 119.2(5) . .
C83 C84 C85 119.1(5) . .
C86 C84 C83 120.4(5) . .
C86 C84 C85 120.4(5) . .
O8 C85 N11 120.6(5) . .
O8 C85 C84 121.9(5) . .
N11 C85 C84 117.5(5) . .
C84 C86 H86 120.2 . .
C84 C86 C87 119.6(6) . .
C87 C86 H86 120.2 . .
C86 C87 H87 119.4 . .
C88 C87 C86 121.1(6) . .
C88 C87 H87 119.4 . .
C87 C88 H88 119.9 . .
C87 C88 C89 120.3(5) . .
C89 C88 H88 119.9 . .
C83 C89 C90 118.5(5) . .
C88 C89 C83 119.3(5) . .
C88 C89 C90 122.1(5) . .
N10 C90 C89 118.1(5) . .
C79 C90 N10 121.5(5) . .
C79 C90 C89 120.1(5) . .
N11 C91 H91A 109.6 . .
N11 C91 H91B 109.6 . .
N11 C91 C92 110.5(5) . .
H91A C91 H91B 108.1 . .
C92 C91 H91A 109.6 . .
C92 C91 H91B 109.6 . .
C93 C92 C91 122.4(6) . .
C93 C92 C96 118.2(6) . .
C96 C92 C91 119.4(6) . .
C92 C93 H93 120.1 . .
C94 C93 C92 119.8(6) . .
C94 C93 H93 120.1 . .
C93 C94 H94 120.1 . .
C95 C94 C93 119.7(6) . .
C95 C94 H94 120.1 . .
N12 C95 H95 118.9 . .
C94 C95 N12 122.2(7) . .
C94 C95 H95 118.9 . .
N12 C96 C92 123.0(6) . .
N12 C96 H96 118.5 . .
C92 C96 H96 118.5 . .
O11 N13 O13 120.0 . .
O12 N13 O11 120.0 . .
O12 N13 O13 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O9 2.341(5) .
Cd1 O9 2.341(5) 3_766
Cd1 N1 2.338(5) .
Cd1 N1 2.338(5) 3_766
Cd1 N7 2.333(5) 3_766
Cd1 N7 2.333(5) .
Cd2 O10 2.305(6) 3_665
Cd2 O10 2.305(6) .
Cd2 O19 2.305(6) .
Cd2 O19 2.305(6) 3_665
Cd2 N6 2.327(5) .
Cd2 N6 2.327(5) 3_665
Cd2 N12 2.398(5) 3_665
Cd2 N12 2.398(5) .
O1 C25 1.212(7) .
O2 C35 1.223(6) .
O3 C50 1.209(9) .
O4 C47 1.211(8) .
O5 C64 1.229(7) .
O6 C74 1.221(6) .
O7 C82 1.224(6) .
O8 C85 1.219(7) .
O10 N14 1.2452 .
O17 N14 1.2471 .
O18 N14 1.2468 .
O14 N15 1.2454 .
O15 N15 1.2447 .
O16 N15 1.2468 .
N1 C19 1.342(7) .
N1 C23 1.333(7) .
N2 C24 1.480(6) .
N2 C25 1.390(7) .
N2 C35 1.401(7) .
N3 C31 1.427(7) .
N3 C38 1.467(8) .
N3 C39 1.467(8) .
N4 C37 1.482(7) .
N4 C38 1.474(7) .
N4 C41 1.399(8) .
N5 C47 1.406(10) .
N5 C50 1.418(9) .
N5 C52 1.474(9) .
N6 C54 1.340(8) .
N6 C55 1.368(9) .
N7 C58 1.335(7) .
N7 C62 1.306(7) .
N8 C63 1.500(8) .
N8 C64 1.395(7) .
N8 C74 1.398(7) .
N9 C68 1.418(8) .
N9 C77 1.462(7) .
N9 C78 1.472(7) .
N10 C76 1.479(8) .
N10 C77 1.468(8) .
N10 C90 1.421(7) .
N11 C82 1.387(7) .
N11 C85 1.388(7) .
N11 C91 1.472(6) .
N12 C95 1.364(8) .
N12 C96 1.362(8) .
C19 H19 0.9500 .
C19 C20 1.377(8) .
C20 C21 1.387(8) .
C20 C24 1.489(8) .
C21 H21 0.9500 .
C21 C22 1.364(8) .
C22 H22 0.9500 .
C22 C23 1.379(9) .
C23 H23 0.9500 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.487(8) .
C26 C27 1.353(8) .
C26 C36 1.431(8) .
C27 H27 0.9500 .
C27 C28 1.411(8) .
C28 H28 0.9500 .
C28 C29 1.349(8) .
C29 H29 0.9500 .
C29 C30 1.409(8) .
C30 C31 1.426(8) .
C30 C36 1.430(8) .
C31 C32 1.383(8) .
C32 C33 1.395(8) .
C32 C37 1.537(8) .
C33 H33 0.9500 .
C33 C34 1.357(7) .
C34 C35 1.465(7) .
C34 C36 1.419(8) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39 C40 1.529(8) .
C40 C41 1.379(9) .
C40 C51 1.392(9) .
C41 C42 1.435(8) .
C42 C43 1.433(9) .
C42 C48 1.416(9) .
C43 H43 0.9500 .
C43 C44 1.377(8) .
C44 H44 0.9500 .
C44 C45 1.403(10) .
C45 H45 0.9500 .
C45 C46 1.378(10) .
C46 C47 1.469(11) .
C46 C48 1.427(8) .
C48 C49 1.397(10) .
C49 C50 1.484(10) .
C49 C51 1.385(8) .
C51 H51 0.9500 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C52 C53 1.520(9) .
C53 C54 1.373(8) .
C53 C57 1.393(10) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C55 C56 1.340(9) .
C56 H56 0.9500 .
C56 C57 1.398(10) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C58 C59 1.405(9) .
C59 H59 0.9500 .
C59 C60 1.359(9) .
C60 H60 0.9500 .
C60 C61 1.379(8) .
C61 C62 1.399(8) .
C61 C63 1.510(9) .
C62 H62 0.9500 .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.467(8) .
C65 C66 1.357(7) .
C65 C75 1.411(8) .
C66 H66 0.9500 .
C66 C67 1.409(9) .
C67 C68 1.400(8) .
C67 C76 1.519(8) .
C68 C69 1.430(8) .
C69 C70 1.426(8) .
C69 C75 1.391(8) .
C70 H70 0.9500 .
C70 C71 1.363(7) .
C71 H71 0.9500 .
C71 C72 1.412(8) .
C72 H72 0.9500 .
C72 C73 1.372(8) .
C73 C74 1.498(8) .
C73 C75 1.416(7) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C78 C79 1.503(8) .
C79 C80 1.418(7) .
C79 C90 1.387(8) .
C80 H80 0.9500 .
C80 C81 1.382(8) .
C81 C82 1.461(7) .
C81 C83 1.408(8) .
C83 C84 1.422(8) .
C83 C89 1.425(7) .
C84 C85 1.476(7) .
C84 C86 1.382(8) .
C86 H86 0.9500 .
C86 C87 1.417(8) .
C87 H87 0.9500 .
C87 C88 1.373(8) .
C88 H88 0.9500 .
C88 C89 1.412(8) .
C89 C90 1.439(8) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C91 C92 1.501(8) .
C92 C93 1.374(8) .
C92 C96 1.379(8) .
C93 H93 0.9500 .
C93 C94 1.374(9) .
C94 H94 0.9500 .
C94 C95 1.360(9) .
C95 H95 0.9500 .
C96 H96 0.9500 .
O11 N13 1.2458 .
O12 N13 1.2450 .
O13 N13 1.2459 .
