#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:40:16 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296473 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/95/7249500.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_7249500
loop_
_publ_author_name
'Shit, Manik'
'Das, Pubali'
'Samanta, Arnab'
'Dutta, Basudeb'
'Das, Mainak'
'Roy, Sourav'
'Sinha, Chittaranjan'
'Ray, Partha Pratim'
'Mir, Mohammad Hedayetullah'
_publ_section_title
;
 Regulating electrical conductivity and Schottky nature of d10 metal
 ion-based nanoarchitectonics in coordination polymers
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              6618
_journal_page_last               6626
_journal_paper_doi               10.1039/D4CE00901K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C80 H70 Cd2 N4 O9, 4.3(H2 O), H1.25 O'
_chemical_formula_sum            'C80 H79.85 Cd2 N4 O14.3'
_chemical_formula_weight         1550.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-08-30 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                96.035(2)
_cell_angle_beta                 92.269(2)
_cell_angle_gamma                103.563(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3834(7)
_cell_length_b                   13.8555(11)
_cell_length_c                   29.438(2)
_cell_measurement_reflns_used    9670
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.30
_cell_volume                     3691.8(5)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2420
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            105392
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.748
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.914
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         13012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.480
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0665P)²+14.3221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10436
_reflns_number_total             13012
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00901k2.cif
_cod_data_source_block           bdcd01_a
_cod_depositor_comments
'Adding full bibliography for 7249500--7249501.cif.'
_cod_original_cell_volume        3691.7(5)
_cod_original_formula_sum        'C80 H79.85 Cd2 N4 O14.30'
_cod_database_code               7249500
_shelx_shelxl_version_number     2019/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 O6, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: H3B(0.25) O2(0.15) H2A(0.15) H2B(0.15) O6(0.15) H6A(0.15) H6B(0.15)
4.a Free rotating group:
 O14(H14A,H14B), O4(H4A,H4B), O5(H5A,H5B), O3(H3A,H3B), O13(H13A,H13B), O2(H2A,
 H2B), O6(H6A,H6B)
4.b Rotating group:
 O1(H1A,H1B)
4.c Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C36(H36A,H36B), C39(H39A,H39B), C78(H78A,
 H78B), C79(H79A,H79B), C77(H77A,H77B), C76(H76A,H76B)
4.d Aromatic/amide H refined with riding coordinates:
 C44(H44), C58(H58), C2(H2), C59(H59), C45(H45), C22(H22), C46(H46), C21(H21),
 C19(H19), C1(H1), C18(H18), C42(H42), C41(H41), C64(H64), C47(H47), C23(H23),
 C7(H7), C6(H6), C63(H63), C54(H54), C62(H62), C51(H51), C49(H49), C68(H68),
 C24(H24), C66(H66), C33(H33), C50(H50), C74(H74), C61(H61), C5(H5), C71(H71),
 C26(H26), C14(H14), C67(H67), C57(H57), C4(H4), C9(H9), C28(H28), C11(H11),
 C30(H30), C15(H15), C31(H31), C10(H10), C55(H55), C32(H32), C27(H27), C16(H16),
  C56(H56), C17(H17), C73(H73), C72(H72)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cd2 Cd 1.08192(5) 0.50521(3) 0.70874(2) 0.03656(15) Uani 1 1 d . . . . .
Cd1 Cd 0.09342(5) 0.20082(4) 0.78115(2) 0.03835(15) Uani 1 1 d . . . . .
O8 O 0.9964(5) 0.3080(4) 0.73669(16) 0.0455(11) Uani 1 1 d . . . . .
O7 O 0.8656(5) 0.3911(3) 0.69968(16) 0.0434(10) Uani 1 1 d . . . . .
O9 O 0.2882(5) 0.3453(4) 0.79455(16) 0.0510(12) Uani 1 1 d . . . . .
N3 N 0.2123(6) 0.1638(4) 0.71613(18) 0.0401(12) Uani 1 1 d . . . . .
O12 O 0.0821(7) 0.0389(4) 0.7974(2) 0.0672(15) Uani 1 1 d . . . . .
N1 N 1.1545(6) 0.4416(4) 0.63913(18) 0.0418(12) Uani 1 1 d . . . . .
N4 N -0.0173(6) 0.2577(5) 0.84297(18) 0.0440(13) Uani 1 1 d . . . . .
O1 O 1.2949(6) 0.4923(4) 0.74316(19) 0.0629(14) Uani 1 1 d . . . . .
H1A H 1.280267 0.474513 0.770100 0.094 Uiso 1 1 d GR . . . .
H1B H 1.353592 0.550636 0.748280 0.094 Uiso 1 1 d GR . . . .
O10 O 0.3506(6) 0.2255(5) 0.8245(2) 0.0692(16) Uani 1 1 d . . . . .
N2 N 1.0131(6) 0.5681(4) 0.77926(19) 0.0427(13) Uani 1 1 d . . . . .
O11 O -0.1286(7) 0.0492(4) 0.7665(2) 0.0682(15) Uani 1 1 d . . . . .
O15 O 0.1990(7) -0.3278(5) 0.6963(2) 0.0753(17) Uani 1 1 d . . . . .
O16 O -0.0318(7) -0.3781(5) 0.6734(2) 0.0712(16) Uani 1 1 d . . . . .
O14 O 0.5631(9) -0.0247(6) 0.7550(3) 0.100(2) Uani 1 1 d . . . . .
H14A H 0.655944 -0.003578 0.756173 0.150 Uiso 1 1 d G . . . .
H14B H 0.538347 -0.000848 0.780456 0.150 Uiso 1 1 d G . . . .
C43 C 0.3939(7) 0.1370(5) 0.6440(2) 0.0421(15) Uani 1 1 d . . . . .
C37 C 0.6165(7) 0.2808(5) 0.7458(2) 0.0447(16) Uani 1 1 d . . . . .
H37A H 0.524324 0.230393 0.741228 0.054 Uiso 1 1 calc R . . . .
H37B H 0.604446 0.337465 0.730635 0.054 Uiso 1 1 calc R . . . .
C35 C 0.8752(6) 0.3153(5) 0.7203(2) 0.0353(13) Uani 1 1 d . . . . .
C20 C 1.2524(7) 0.3626(5) 0.5571(2) 0.0436(15) Uani 1 1 d . . . . .
C44 C 0.3406(8) 0.2223(6) 0.6520(2) 0.0491(17) Uani 1 1 d . . . . .
H44 H 0.364084 0.272443 0.632963 0.059 Uiso 1 1 calc R . . . .
C58 C -0.1303(8) 0.2005(5) 0.8617(2) 0.0448(16) Uani 1 1 d . . . . .
H58 H -0.167602 0.135383 0.847970 0.054 Uiso 1 1 calc R . . . .
C2 C 0.8250(7) 0.6075(6) 0.8244(2) 0.0497(17) Uani 1 1 d . . . . .
H2 H 0.725652 0.605748 0.826025 0.060 Uiso 1 1 calc R . . . .
C38 C 0.6497(7) 0.3141(6) 0.7969(2) 0.0501(17) Uani 1 1 d . . . . .
H38A H 0.647050 0.255722 0.812671 0.060 Uiso 1 1 calc R . . . .
H38B H 0.748214 0.356767 0.801861 0.060 Uiso 1 1 calc R . . . .
C59 C -0.1941(8) 0.2316(6) 0.8996(2) 0.0487(17) Uani 1 1 d . . . . .
H59 H -0.271493 0.187868 0.911117 0.058 Uiso 1 1 calc R . . . .
C45 C 0.2545(8) 0.2334(6) 0.6874(2) 0.0477(17) Uani 1 1 d . . . . .
H45 H 0.222993 0.292322 0.692026 0.057 Uiso 1 1 calc R . . . .
C22 C 1.2921(8) 0.4747(5) 0.6270(2) 0.0468(16) Uani 1 1 d . . . . .
H22 H 1.355995 0.525436 0.646172 0.056 Uiso 1 1 calc R . . . .
C48 C 0.6415(7) 0.1723(6) 0.5421(2) 0.0487(17) Uani 1 1 d . . . . .
C3 C 0.9218(8) 0.6502(6) 0.8618(2) 0.0505(17) Uani 1 1 d . . . . .
C46 C 0.5542(8) 0.1875(6) 0.5814(2) 0.0512(17) Uani 1 1 d . . . . .
H46 H 0.544286 0.252428 0.588898 0.061 Uiso 1 1 calc R . . . .
C21 C 1.3425(8) 0.4370(5) 0.5877(2) 0.0464(16) Uani 1 1 d . . . . .
H21 H 1.439618 0.461920 0.581233 0.056 Uiso 1 1 calc R . . . .
C19 C 1.1083(8) 0.3298(5) 0.5694(2) 0.0478(17) Uani 1 1 d . . . . .
H19 H 1.041548 0.280684 0.550220 0.057 Uiso 1 1 calc R . . . .
C36 C 0.7359(7) 0.2383(5) 0.7239(3) 0.0508(17) Uani 1 1 d . . . . .
H36A H 0.757349 0.187793 0.741698 0.061 Uiso 1 1 calc R . . . .
H36B H 0.699459 0.205840 0.693429 0.061 Uiso 1 1 calc R . . . .
C53 C 0.7121(8) 0.2567(7) 0.5194(2) 0.0531(19) Uani 1 1 d . . . . .
C40 C 0.3854(7) 0.3089(6) 0.8124(2) 0.0427(15) Uani 1 1 d . . . . .
C70 C -0.4011(7) 0.2833(6) 1.0639(2) 0.0499(18) Uani 1 1 d . . . . .
C1 C 0.8734(8) 0.5680(6) 0.7850(2) 0.0498(17) Uani 1 1 d . . . . .
H1 H 0.804389 0.539422 0.760839 0.060 Uiso 1 1 calc R . . . .
C18 C 1.0647(8) 0.3700(6) 0.6097(2) 0.0480(16) Uani 1 1 d . . . . .
H18 H 0.968147 0.346561 0.617009 0.058 Uiso 1 1 calc R . . . .
C69 C -0.4404(8) 0.3223(7) 1.1070(3) 0.056(2) Uani 1 1 d . . . . .
C42 C 0.3506(9) 0.0650(5) 0.6734(3) 0.0523(18) Uani 1 1 d . . . . .
H42 H 0.380753 0.005491 0.669494 0.063 Uiso 1 1 calc R . . . .
C41 C 0.2627(8) 0.0818(5) 0.7084(2) 0.0504(18) Uani 1 1 d . . . . .
H41 H 0.237115 0.032699 0.727901 0.060 Uiso 1 1 calc R . . . .
C39 C 0.5421(8) 0.3702(6) 0.8173(3) 0.0551(19) Uani 1 1 d . . . . .
H39A H 0.570612 0.390964 0.849502 0.066 Uiso 1 1 calc R . . . .
H39B H 0.547744 0.430016 0.802334 0.066 Uiso 1 1 calc R . . . .
C65 C -0.3467(8) 0.3509(6) 1.0315(2) 0.0546(19) Uani 1 1 d . . . . .
C64 C -0.2960(8) 0.3146(6) 0.9880(2) 0.0542(18) Uani 1 1 d . . . . .
H64 H -0.336275 0.247965 0.976870 0.065 Uiso 1 1 calc R . . . .
C47 C 0.4883(8) 0.1210(6) 0.6073(2) 0.0523(18) Uani 1 1 d . . . . .
H47 H 0.503606 0.057038 0.601493 0.063 Uiso 1 1 calc R . . . .
C60 C -0.1436(8) 0.3280(6) 0.9209(2) 0.0524(18) Uani 1 1 d . . . . .
C23 C 1.3092(9) 0.3220(7) 0.5161(2) 0.058(2) Uani 1 1 d . . . . .
H23 H 1.405673 0.351947 0.510789 0.069 Uiso 1 1 calc R . . . .
C7 C 0.9476(9) 0.7290(7) 0.9424(2) 0.060(2) Uani 1 1 d . . . . .
H7 H 1.048738 0.736834 0.942131 0.072 Uiso 1 1 calc R . . . .
C52 C 0.7808(8) 0.2378(8) 0.4784(3) 0.063(2) Uani 1 1 d . . . . .
C80 C 0.0832(11) -0.3110(6) 0.6813(3) 0.059(2) Uani 1 1 d . . . . .
C6 C 0.8680(8) 0.6884(7) 0.9041(3) 0.059(2) Uani 1 1 d . . . . .
H6 H 0.767575 0.683843 0.904180 0.071 Uiso 1 1 calc R . . . .
C63 C -0.1996(9) 0.3659(7) 0.9631(3) 0.066(2) Uani 1 1 d . . . . .
H63 H -0.163165 0.433445 0.973317 0.079 Uiso 1 1 calc R . . . .
C75 C -0.0459(13) -0.0002(6) 0.7818(3) 0.067(3) Uani 1 1 d . . . . .
C54 C 0.7176(9) 0.3562(7) 0.5359(3) 0.065(2) Uani 1 1 d . . . . .
H54 H 0.676485 0.371086 0.563181 0.077 Uiso 1 1 calc R . . . .
C62 C 0.0291(9) 0.3513(6) 0.8628(3) 0.066(2) Uani 1 1 d . . . . .
H62 H 0.105418 0.393721 0.850217 0.079 Uiso 1 1 calc R . . . .
O4 O 0.5649(9) 0.5969(8) 0.7322(4) 0.136(4) Uani 1 1 d . . . . .
H4A H 0.530858 0.632782 0.752143 0.204 Uiso 1 1 d G . . . .
H4B H 0.611716 0.638135 0.715414 0.204 Uiso 1 1 d G . . . .
C51 C 0.7822(10) 0.1376(8) 0.4622(3) 0.071(3) Uani 1 1 d . . . . .
H51 H 0.824525 0.124580 0.434887 0.086 Uiso 1 1 calc R . . . .
C25 C 1.2993(10) 0.2090(7) 0.4440(3) 0.061(2) Uani 1 1 d . . . . .
C49 C 0.6516(9) 0.0784(7) 0.5254(3) 0.064(2) Uani 1 1 d . . . . .
H49 H 0.609586 0.024581 0.540782 0.076 Uiso 1 1 calc R . . . .
C68 C -0.4301(9) 0.4243(8) 1.1161(3) 0.068(2) Uani 1 1 d . . . . .
H68 H -0.457493 0.449674 1.144081 0.082 Uiso 1 1 calc R . . . .
C34 C 1.2234(9) 0.1141(6) 0.4192(2) 0.056(2) Uani 1 1 d . . . . .
C24 C 1.2410(10) 0.2485(7) 0.4857(3) 0.066(2) Uani 1 1 d . . . . .
H24 H 1.144931 0.217798 0.491070 0.079 Uiso 1 1 calc R . . . .
O5 O 0.4684(11) 0.7667(8) 0.7422(4) 0.135(3) Uani 1 1 d . . . . .
H5A H 0.415337 0.802513 0.754735 0.203 Uiso 1 1 d G . . . .
H5B H 0.421288 0.740448 0.716923 0.203 Uiso 1 1 d G . . . .
C13 C 0.9724(9) 0.8475(7) 1.0153(2) 0.056(2) Uani 1 1 d . . . . .
C66 C -0.3405(10) 0.4505(7) 1.0428(3) 0.073(2) Uani 1 1 d . . . . .
H66 H -0.308412 0.495202 1.021793 0.087 Uiso 1 1 calc R . . . .
C8 C 0.8898(9) 0.7628(7) 0.9855(2) 0.061(2) Uani 1 1 d . . . . .
C33 C 1.0971(10) 0.0523(7) 0.4344(3) 0.068(2) Uani 1 1 d . . . . .
H33 H 1.058338 0.072395 0.461430 0.081 Uiso 1 1 calc R . . . .
C50 C 0.7229(10) 0.0612(8) 0.4858(3) 0.073(3) Uani 1 1 d . . . . .
H50 H 0.729886 -0.003284 0.475628 0.088 Uiso 1 1 calc R . . . .
C74 C -0.4875(10) 0.2577(9) 1.1400(3) 0.079(3) Uani 1 1 d . . . . .
H74 H -0.515322 0.283018 1.167899 0.095 Uiso 1 1 calc R . . . .
C61 C -0.0294(10) 0.3885(7) 0.9007(3) 0.075(3) Uani 1 1 d . . . . .
H61 H 0.007496 0.454734 0.913062 0.091 Uiso 1 1 calc R . . . .
C12 C 0.9134(11) 0.8768(7) 1.0563(3) 0.067(2) Uani 1 1 d . . . . .
C5 C 1.1074(9) 0.6116(8) 0.8140(3) 0.076(3) Uani 1 1 d . . . . .
H5 H 1.206508 0.615063 0.810585 0.091 Uiso 1 1 calc R . . . .
C71 C -0.4113(9) 0.1796(7) 1.0561(3) 0.066(2) Uani 1 1 d . . . . .
H71 H -0.388012 0.152001 1.027968 0.079 Uiso 1 1 calc R . . . .
C26 C 1.4244(12) 0.2615(8) 0.4271(3) 0.081(3) Uani 1 1 d . . . . .
H26 H 1.473807 0.322425 0.443068 0.097 Uiso 1 1 calc R . . . .
C14 C 1.1079(10) 0.9061(7) 1.0044(3) 0.068(2) Uani 1 1 d . . . . .
H14 H 1.146576 0.889594 0.976881 0.082 Uiso 1 1 calc R . . . .
C67 C -0.3815(11) 0.4861(8) 1.0853(3) 0.079(3) Uani 1 1 d . . . . .
H67 H -0.374743 0.554193 1.092230 0.095 Uiso 1 1 calc R . . . .
C78 C -0.0210(14) -0.1618(7) 0.7034(3) 0.088(3) Uani 1 1 d . . . . .
H78A H -0.003064 -0.091389 0.699618 0.106 Uiso 1 1 calc R . . . .
H78B H -0.121201 -0.192509 0.691575 0.106 Uiso 1 1 calc R . . . .
C29 C 1.2796(10) 0.0802(7) 0.3783(3) 0.064(2) Uani 1 1 d . . . . .
C57 C 0.8492(10) 0.3181(10) 0.4551(3) 0.080(3) Uani 1 1 d . . . . .
H57 H 0.895180 0.305464 0.428487 0.096 Uiso 1 1 calc R . . . .
C4 C 1.0681(9) 0.6519(8) 0.8548(3) 0.080(3) Uani 1 1 d . . . . .
H4 H 1.140106 0.680704 0.878075 0.096 Uiso 1 1 calc R . . . .
C9 C 0.7523(9) 0.7131(8) 0.9975(3) 0.071(2) Uani 1 1 d . . . . .
H9 H 0.697506 0.659157 0.977799 0.085 Uiso 1 1 calc R . . . .
C28 C 1.4114(13) 0.1415(8) 0.3627(3) 0.080(3) Uani 1 1 d . . . . .
H28 H 1.447940 0.120552 0.335400 0.096 Uiso 1 1 calc R . . . .
C11 C 0.7772(12) 0.8232(9) 1.0673(3) 0.085(3) Uani 1 1 d . . . . .
H11 H 0.740181 0.842097 1.094840 0.102 Uiso 1 1 calc R . . . .
C30 C 1.2118(14) -0.0108(8) 0.3538(3) 0.084(3) Uani 1 1 d . . . . .
H30 H 1.249233 -0.032204 0.326791 0.101 Uiso 1 1 calc R . . . .
C15 C 1.1835(12) 0.9866(8) 1.0335(3) 0.081(3) Uani 1 1 d . . . . .
H15 H 1.274168 1.023069 1.026014 0.098 Uiso 1 1 calc R . . . .
C31 C 1.0894(14) -0.0691(9) 0.3694(4) 0.097(4) Uani 1 1 d . . . . .
H31 H 1.044166 -0.130705 0.353166 0.116 Uiso 1 1 calc R . . . .
C10 C 0.6945(11) 0.7416(10) 1.0380(3) 0.086(3) Uani 1 1 d . . . . .
H10 H 0.602662 0.707081 1.045577 0.103 Uiso 1 1 calc R . . . .
C55 C 0.7847(10) 0.4325(8) 0.5112(4) 0.080(3) Uani 1 1 d . . . . .
H55 H 0.786693 0.498355 0.522015 0.096 Uiso 1 1 calc R . . . .
C32 C 1.0319(11) -0.0365(8) 0.4097(4) 0.092(3) Uani 1 1 d . . . . .
H32 H 0.947654 -0.076369 0.419713 0.110 Uiso 1 1 calc R . . . .
C27 C 1.4811(13) 0.2279(9) 0.3869(3) 0.088(3) Uani 1 1 d . . . . .
H27 H 1.567413 0.265650 0.377060 0.105 Uiso 1 1 calc R . . . .
C16 C 1.1253(16) 1.0147(9) 1.0747(4) 0.097(4) Uani 1 1 d . . . . .
H16 H 1.177157 1.069749 1.094415 0.117 Uiso 1 1 calc R . . . .
C56 C 0.8491(11) 0.4122(9) 0.4706(4) 0.085(3) Uani 1 1 d . . . . .
H56 H 0.892170 0.464206 0.454328 0.102 Uiso 1 1 calc R . . . .
O3 O 0.6709(13) 0.4810(13) 0.6516(5) 0.190(6) Uani 1 1 d . . . . .
H3A H 0.687547 0.423179 0.646579 0.285 Uiso 1 1 d G . . . .
H3B H 0.627383 0.479960 0.676365 0.285 Uiso 0.25 1 d G . P . .
C17 C 0.9947(15) 0.9618(9) 1.0856(3) 0.087(3) Uani 1 1 d . . . . .
H17 H 0.956395 0.981147 1.112774 0.104 Uiso 1 1 calc R . . . .
O13 O 0.4111(14) 0.0474(8) 0.8276(4) 0.174(5) Uani 1 1 d . . . . .
H13A H 0.484280 0.047502 0.845645 0.261 Uiso 1 1 d G . . . .
H13B H 0.424757 0.107631 0.821854 0.261 Uiso 1 1 d G . . . .
C79 C 0.0773(15) -0.2052(7) 0.6736(4) 0.097(4) Uani 1 1 d . . . . .
H79A H 0.175869 -0.162558 0.678612 0.116 Uiso 1 1 calc R . . . .
H79B H 0.044843 -0.205316 0.641866 0.116 Uiso 1 1 calc R . . . .
C77 C -0.0141(17) -0.1693(7) 0.7518(4) 0.112(5) Uani 1 1 d . . . . .
H77A H 0.087905 -0.145881 0.763242 0.134 Uiso 1 1 calc R . . . .
H77B H -0.044491 -0.239506 0.755961 0.134 Uiso 1 1 calc R . . . .
C76 C -0.1029(13) -0.1142(6) 0.7813(4) 0.085(3) Uani 1 1 d . . . . .
H76A H -0.097478 -0.131703 0.812247 0.102 Uiso 1 1 calc R . . . .
H76B H -0.205064 -0.134097 0.769692 0.102 Uiso 1 1 calc R . . . .
C73 C -0.4928(13) 0.1586(10) 1.1316(4) 0.094(3) Uani 1 1 d . . . . .
H73 H -0.521555 0.116936 1.154112 0.113 Uiso 1 1 calc R . . . .
C72 C -0.4552(13) 0.1189(9) 1.0894(4) 0.095(3) Uani 1 1 d . . . . .
H72 H -0.459887 0.050879 1.083924 0.114 Uiso 1 1 calc R . . . .
O2 O 0.771(5) 0.600(5) 0.6054(16) 0.093(15) Uani 0.15 1 d . U P A 2
H2A H 0.768793 0.574033 0.577791 0.140 Uiso 0.15 1 d G . P A 2
H2B H 0.856336 0.636484 0.613360 0.140 Uiso 0.15 1 d G . P A 2
O6 O 0.697(5) 0.624(3) 0.652(3) 0.12(2) Uani 0.15 1 d . U P B 1
H6A H 0.698256 0.623828 0.622646 0.176 Uiso 0.15 1 d G . P B 1
H6B H 0.620337 0.643846 0.658284 0.176 Uiso 0.15 1 d G . P B 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
_geom_angle_publ_flag
O7 Cd2 N1 91.45(18) . . ?
O7 Cd2 O1 127.95(18) . . ?
O7 Cd2 N2 89.09(18) . . ?
O7 Cd2 O15 143.1(2) . 1_665 ?
O7 Cd2 O16 89.6(2) . 1_665 ?
O7 Cd2 C80 116.4(3) . 1_665 ?
N1 Cd2 N2 178.87(19) . . ?
N1 Cd2 O15 91.2(2) . 1_665 ?
N1 Cd2 O16 93.1(2) . 1_665 ?
N1 Cd2 C80 94.4(2) . 1_665 ?
O1 Cd2 N1 89.2(2) . . ?
O1 Cd2 N2 89.7(2) . . ?
O1 Cd2 O15 88.9(2) . 1_665 ?
O1 Cd2 O16 142.3(2) . 1_665 ?
O1 Cd2 C80 115.4(3) . 1_665 ?
N2 Cd2 O15 88.9(2) . 1_665 ?
N2 Cd2 O16 87.9(2) . 1_665 ?
N2 Cd2 C80 86.3(2) . 1_665 ?
O15 Cd2 O16 53.5(2) 1_665 1_665 ?
O15 Cd2 C80 26.7(2) 1_665 1_665 ?
O16 Cd2 C80 26.9(2) 1_665 1_665 ?
O8 Cd1 O10 131.15(17) 1_455 . ?
O8 Cd1 O11 96.76(18) 1_455 . ?
O9 Cd1 O8 80.75(16) . 1_455 ?
O9 Cd1 O10 50.74(17) . . ?
O9 Cd1 O11 176.98(18) . . ?
N3 Cd1 O8 85.39(17) . 1_455 ?
N3 Cd1 O9 84.79(18) . . ?
N3 Cd1 O10 84.89(18) . . ?
N3 Cd1 O11 96.76(19) . . ?
O12 Cd1 O8 147.5(2) . 1_455 ?
O12 Cd1 O9 130.1(2) . . ?
O12 Cd1 N3 87.50(19) . . ?
O12 Cd1 O10 79.5(2) . . ?
O12 Cd1 O11 52.7(2) . . ?
N4 Cd1 O8 88.94(18) . 1_455 ?
N4 Cd1 O9 89.84(19) . . ?
N4 Cd1 N3 172.7(2) . . ?
N4 Cd1 O12 99.7(2) . . ?
N4 Cd1 O10 95.50(19) . . ?
N4 Cd1 O11 88.4(2) . . ?
O11 Cd1 O10 131.90(19) . . ?
C35 O8 Cd1 139.1(4) . 1_655 ?
C35 O7 Cd2 109.6(4) . . ?
C40 O9 Cd1 99.9(5) . . ?
C45 N3 Cd1 120.2(4) . . ?
C41 N3 Cd1 123.4(4) . . ?
C41 N3 C45 115.6(6) . . ?
C75 O12 Cd1 98.3(5) . . ?
C22 N1 Cd2 120.3(4) . . ?
C22 N1 C18 116.5(6) . . ?
C18 N1 Cd2 123.2(4) . . ?
C58 N4 Cd1 123.3(5) . . ?
C62 N4 Cd1 120.9(5) . . ?
C62 N4 C58 115.8(6) . . ?
Cd2 O1 H1A 110.0 . . ?
Cd2 O1 H1B 109.1 . . ?
H1A O1 H1B 103.9 . . ?
C40 O10 Cd1 88.6(4) . . ?
C1 N2 Cd2 120.1(4) . . ?
C5 N2 Cd2 123.7(5) . . ?
C5 N2 C1 116.0(6) . . ?
C75 O11 Cd1 86.3(6) . . ?
C80 O15 Cd2 93.0(5) . 1_445 ?
C80 O16 Cd2 91.0(5) . 1_445 ?
H14A O14 H14B 104.5 . . ?
C44 C43 C47 123.6(6) . . ?
C42 C43 C44 115.7(6) . . ?
C42 C43 C47 120.6(6) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C36 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
C36 C37 C38 113.1(6) . . ?
O8 C35 O7 120.5(6) . . ?
O8 C35 C36 122.3(6) . . ?
O7 C35 C36 117.2(6) . . ?
C21 C20 C19 115.3(6) . . ?
C21 C20 C23 120.7(7) . . ?
C19 C20 C23 123.9(7) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.8(6) . . ?
C45 C44 H44 119.6 . . ?
N4 C58 H58 117.8 . . ?
N4 C58 C59 124.4(7) . . ?
C59 C58 H58 117.8 . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.0(6) . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 C37 112.9(6) . . ?
C39 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.9(7) . . ?
C60 C59 H59 120.1 . . ?
N3 C45 C44 123.7(6) . . ?
N3 C45 H45 118.1 . . ?
C44 C45 H45 118.2 . . ?
N1 C22 H22 118.6 . . ?
N1 C22 C21 122.9(6) . . ?
C21 C22 H22 118.6 . . ?
C53 C48 C46 119.9(7) . . ?
C49 C48 C46 120.8(7) . . ?
C49 C48 C53 119.2(7) . . ?
C2 C3 C6 120.4(6) . . ?
C2 C3 C4 114.4(7) . . ?
C4 C3 C6 125.2(7) . . ?
C48 C46 H46 115.9 . . ?
C47 C46 C48 128.2(7) . . ?
C47 C46 H46 115.9 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.6(7) . . ?
C22 C21 H21 119.2 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.2(6) . . ?
C18 C19 H19 119.9 . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 C37 113.6(6) . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C52 C53 C48 118.3(8) . . ?
C54 C53 C48 123.5(7) . . ?
C54 C53 C52 118.2(7) . . ?
O9 C40 C39 118.3(7) . . ?
O10 C40 O9 119.5(7) . . ?
O10 C40 C39 122.2(6) . . ?
C69 C70 C65 118.9(7) . . ?
C71 C70 C69 117.9(7) . . ?
C71 C70 C65 123.1(7) . . ?
N2 C1 C2 123.8(6) . . ?
N2 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
N1 C18 C19 123.4(6) . . ?
N1 C18 H18 118.3 . . ?
C19 C18 H18 118.3 . . ?
C68 C69 C70 119.5(8) . . ?
C68 C69 C74 120.8(8) . . ?
C74 C69 C70 119.7(9) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 120.0(6) . . ?
C41 C42 H42 120.0 . . ?
N3 C41 C42 124.2(6) . . ?
N3 C41 H41 117.9 . . ?
C42 C41 H41 117.9 . . ?
C38 C39 H39A 109.0 . . ?
C38 C39 H39B 108.9 . . ?
C40 C39 C38 113.2(6) . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.8 . . ?
C70 C65 C64 120.6(7) . . ?
C66 C65 C70 118.1(7) . . ?
C66 C65 C64 121.3(7) . . ?
C65 C64 H64 116.5 . . ?
C63 C64 C65 126.9(8) . . ?
C63 C64 H64 116.5 . . ?
C43 C47 H47 116.6 . . ?
C46 C47 C43 126.8(7) . . ?
C46 C47 H47 116.6 . . ?
C59 C60 C63 123.6(7) . . ?
C59 C60 C61 115.9(7) . . ?
C61 C60 C63 120.4(8) . . ?
C20 C23 H23 116.1 . . ?
C24 C23 C20 127.8(8) . . ?
C24 C23 H23 116.1 . . ?
C6 C7 H7 117.2 . . ?
C6 C7 C8 125.6(7) . . ?
C8 C7 H7 117.2 . . ?
C53 C52 C51 119.1(8) . . ?
C57 C52 C53 119.8(9) . . ?
C57 C52 C51 121.1(8) . . ?
O15 C80 Cd2 60.3(4) . 1_445 ?
O15 C80 O16 122.0(7) . . ?
O15 C80 C79 120.0(9) . . ?
O16 C80 Cd2 62.2(4) . 1_445 ?
O16 C80 C79 118.0(9) . . ?
C79 C80 Cd2 171.2(6) . 1_445 ?
C3 C6 H6 116.7 . . ?
C7 C6 C3 126.6(7) . . ?
C7 C6 H6 116.7 . . ?
C64 C63 C60 126.7(8) . . ?
C64 C63 H63 116.6 . . ?
C60 C63 H63 116.6 . . ?
O12 C75 O11 122.5(8) . . ?
O12 C75 C76 118.1(10) . . ?
O11 C75 C76 119.3(10) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(8) . . ?
C55 C54 H54 120.2 . . ?
N4 C62 H62 118.2 . . ?
N4 C62 C61 123.5(7) . . ?
C61 C62 H62 118.2 . . ?
H4A O4 H4B 104.5 . . ?
C52 C51 H51 119.5 . . ?
C50 C51 C52 121.0(8) . . ?
C50 C51 H51 119.5 . . ?
C34 C25 C24 120.4(8) . . ?
C26 C25 C34 118.3(8) . . ?
C26 C25 C24 121.3(8) . . ?
C48 C49 H49 119.1 . . ?
C48 C49 C50 121.8(8) . . ?
C50 C49 H49 119.1 . . ?
C69 C68 H68 119.6 . . ?
C67 C68 C69 120.8(8) . . ?
C67 C68 H68 119.6 . . ?
C33 C34 C25 123.1(7) . . ?
C33 C34 C29 118.1(8) . . ?
C29 C34 C25 118.8(8) . . ?
C23 C24 C25 127.2(8) . . ?
C23 C24 H24 116.4 . . ?
C25 C24 H24 116.4 . . ?
H5A O5 H5B 104.5 . . ?
C12 C13 C8 119.1(8) . . ?
C14 C13 C8 122.7(7) . . ?
C14 C13 C12 118.1(8) . . ?
C65 C66 H66 119.3 . . ?
C65 C66 C67 121.4(9) . . ?
C67 C66 H66 119.3 . . ?
C13 C8 C7 121.0(8) . . ?
C9 C8 C7 120.1(8) . . ?
C9 C8 C13 118.9(7) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0(9) . . ?
C32 C33 H33 120.0 . . ?
C51 C50 C49 120.4(9) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C69 C74 H74 119.6 . . ?
C73 C74 C69 120.7(9) . . ?
C73 C74 H74 119.6 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.5(8) . . ?
C62 C61 H61 119.7 . . ?
C13 C12 C17 119.1(10) . . ?
C11 C12 C13 119.8(9) . . ?
C11 C12 C17 121.2(9) . . ?
N2 C5 H5 118.0 . . ?
N2 C5 C4 124.0(7) . . ?
C4 C5 H5 118.0 . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.8(9) . . ?
C72 C71 H71 119.6 . . ?
C25 C26 H26 118.4 . . ?
C25 C26 C27 123.1(10) . . ?
C27 C26 H26 118.4 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.3(9) . . ?
C15 C14 H14 119.4 . . ?
C68 C67 C66 121.2(9) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
H78A C78 H78B 106.9 . . ?
C79 C78 H78A 107.3 . . ?
C79 C78 H78B 107.3 . . ?
C77 C78 H78A 107.3 . . ?
C77 C78 H78B 107.3 . . ?
C77 C78 C79 120.0(9) . . ?
C34 C29 C28 119.0(8) . . ?
C30 C29 C34 120.9(10) . . ?
C30 C29 C28 120.1(9) . . ?
C52 C57 H57 119.5 . . ?
C56 C57 C52 121.0(9) . . ?
C56 C57 H57 119.5 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(7) . . ?
C5 C4 H4 119.6 . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.0(9) . . ?
C10 C9 H9 119.0 . . ?
C29 C28 H28 119.6 . . ?
C27 C28 C29 120.7(8) . . ?
C27 C28 H28 119.6 . . ?
C12 C11 H11 119.2 . . ?
C12 C11 C10 121.5(8) . . ?
C10 C11 H11 119.2 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(10) . . ?
C31 C30 H30 120.2 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(11) . . ?
C16 C15 H15 119.8 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(10) . . ?
C32 C31 H31 119.9 . . ?
C9 C10 C11 118.6(10) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.2(10) . . ?
C56 C55 H55 119.4 . . ?
C33 C32 C31 121.1(11) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(10) . . ?
C28 C27 H27 120.0 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(10) . . ?
C17 C16 H16 120.1 . . ?
C57 C56 C55 120.1(9) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
H3A O3 H3B 104.5 . . ?
C12 C17 H17 119.3 . . ?
C16 C17 C12 121.4(10) . . ?
C16 C17 H17 119.3 . . ?
H13A O13 H13B 104.5 . . ?
C80 C79 H79A 108.7 . . ?
C80 C79 H79B 108.7 . . ?
C78 C79 C80 114.3(8) . . ?
C78 C79 H79A 108.7 . . ?
C78 C79 H79B 108.7 . . ?
H79A C79 H79B 107.6 . . ?
C78 C77 H77A 107.8 . . ?
C78 C77 H77B 107.8 . . ?
C78 C77 C76 118.0(10) . . ?
H77A C77 H77B 107.1 . . ?
C76 C77 H77A 107.8 . . ?
C76 C77 H77B 107.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C77 C76 C75 110.9(8) . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
C74 C73 H73 119.8 . . ?
C74 C73 C72 120.3(10) . . ?
C72 C73 H73 119.8 . . ?
C71 C72 C73 120.5(11) . . ?
C71 C72 H72 119.7 . . ?
C73 C72 H72 119.7 . . ?
H2A O2 H2B 109.5 . . ?
H6A O6 H6B 104.5 . . ?
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
Cd2 O7 2.248(4) . ?
Cd2 N1 2.335(5) . ?
Cd2 O1 2.258(5) . ?
Cd2 N2 2.340(5) . ?
Cd2 O15 2.390(6) 1_665 ?
Cd2 O16 2.431(5) 1_665 ?
Cd2 C80 2.749(8) 1_665 ?
Cd1 O8 2.386(4) 1_455 ?
Cd1 O9 2.359(5) . ?
Cd1 N3 2.324(5) . ?
Cd1 O12 2.323(6) . ?
Cd1 N4 2.290(5) . ?
Cd1 O10 2.617(6) . ?
Cd1 O11 2.574(6) . ?
O8 C35 1.248(7) . ?
O7 C35 1.285(8) . ?
O9 C40 1.263(8) . ?
N3 C45 1.351(8) . ?
N3 C41 1.331(9) . ?
O12 C75 1.244(12) . ?
N1 C22 1.340(9) . ?
N1 C18 1.347(9) . ?
N4 C58 1.342(9) . ?
N4 C62 1.329(10) . ?
O1 H1A 0.8615 . ?
O1 H1B 0.8593 . ?
O10 C40 1.220(9) . ?
N2 C1 1.328(9) . ?
N2 C5 1.319(9) . ?
O11 C75 1.250(11) . ?
O15 C80 1.238(11) . ?
O16 C80 1.243(10) . ?
O14 H14A 0.8498 . ?
O14 H14B 0.8505 . ?
C43 C44 1.390(9) . ?
C43 C42 1.389(9) . ?
C43 C47 1.456(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.523(9) . ?
C37 C36 1.519(9) . ?
C35 C36 1.496(9) . ?
C20 C21 1.387(10) . ?
C20 C19 1.397(10) . ?
C20 C23 1.452(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.361(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.364(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(10) . ?
C2 C1 1.369(10) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.518(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.380(11) . ?
C45 H45 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.367(9) . ?
C48 C46 1.468(9) . ?
C48 C53 1.446(10) . ?
C48 C49 1.368(11) . ?
C3 C6 1.457(10) . ?
C3 C4 1.391(10) . ?
C46 H46 0.9300 . ?
C46 C47 1.316(10) . ?
C21 H21 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.376(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C53 C52 1.418(10) . ?
C53 C54 1.402(12) . ?
C40 C39 1.508(10) . ?
C70 C69 1.424(10) . ?
C70 C65 1.432(11) . ?
C70 C71 1.411(12) . ?
C1 H1 0.9300 . ?
C18 H18 0.9300 . ?
C69 C68 1.389(12) . ?
C69 C74 1.405(12) . ?
C42 H42 0.9300 . ?
C42 C41 1.380(9) . ?
C41 H41 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C65 C64 1.463(10) . ?
C65 C66 1.372(12) . ?
C64 H64 0.9300 . ?
C64 C63 1.313(11) . ?
C47 H47 0.9300 . ?
C60 C63 1.462(10) . ?
C60 C61 1.393(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.304(11) . ?
C7 H7 0.9300 . ?
C7 C6 1.322(10) . ?
C7 C8 1.473(10) . ?
C52 C51 1.423(13) . ?
C52 C57 1.407(13) . ?
C80 C79 1.520(11) . ?
C6 H6 0.9300 . ?
C63 H63 0.9300 . ?
C75 C76 1.543(11) . ?
C54 H54 0.9300 . ?
C54 C55 1.387(12) . ?
C62 H62 0.9300 . ?
C62 C61 1.368(11) . ?
O4 H4A 0.8496 . ?
O4 H4B 0.8498 . ?
C51 H51 0.9300 . ?
C51 C50 1.351(13) . ?
C25 C34 1.444(12) . ?
C25 C24 1.469(10) . ?
C25 C26 1.371(13) . ?
C49 H49 0.9300 . ?
C49 C50 1.392(11) . ?
C68 H68 0.9300 . ?
C68 C67 1.334(13) . ?
C34 C33 1.408(12) . ?
C34 C29 1.413(11) . ?
C24 H24 0.9300 . ?
O5 H5A 0.8501 . ?
O5 H5B 0.8502 . ?
C13 C8 1.432(12) . ?
C13 C12 1.409(10) . ?
C13 C14 1.407(13) . ?
C66 H66 0.9300 . ?
C66 C67 1.398(11) . ?
C8 C9 1.391(12) . ?
C33 H33 0.9300 . ?
C33 C32 1.358(13) . ?
C50 H50 0.9300 . ?
C74 H74 0.9300 . ?
C74 C73 1.358(15) . ?
C61 H61 0.9300 . ?
C12 C11 1.389(14) . ?
C12 C17 1.422(15) . ?
C5 H5 0.9300 . ?
C5 C4 1.372(11) . ?
C71 H71 0.9300 . ?
C71 C72 1.373(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.395(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.364(13) . ?
C67 H67 0.9300 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C79 1.483(13) . ?
C78 C77 1.439(13) . ?
C29 C28 1.449(14) . ?
C29 C30 1.383(13) . ?
C57 H57 0.9300 . ?
C57 C56 1.335(15) . ?
C4 H4 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.388(12) . ?
C28 H28 0.9300 . ?
C28 C27 1.337(15) . ?
C11 H11 0.9300 . ?
C11 C10 1.399(15) . ?
C30 H30 0.9300 . ?
C30 C31 1.367(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.405(15) . ?
C31 H31 0.9300 . ?
C31 C32 1.398(15) . ?
C10 H10 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.392(14) . ?
C32 H32 0.9300 . ?
C27 H27 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.342(16) . ?
C56 H56 0.9300 . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8506 . ?
C17 H17 0.9300 . ?
O13 H13A 0.8503 . ?
O13 H13B 0.8499 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C76 1.499(13) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C73 H73 0.9300 . ?
C73 C72 1.397(15) . ?
C72 H72 0.9300 . ?
O2 H2A 0.8506 . ?
O2 H2B 0.8497 . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?
