#------------------------------------------------------------------------------
#$Date: 2019-11-24 05:37:09 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236845 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/22/7702202.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_7702202
loop_
_publ_author_name
'Hawes, Chris S.'
'Ó Máille, Gearóid M'
'Byrne, Kevin'
'Schmitt, Wolfgang'
'Gunnlaugsson, Thorfinnur'
_publ_section_title
;
 Tetraarylpyrrolo[3,2-b]pyrroles as versatile and responsive fluorescent
 linkers in metal-organic frameworks.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10080
_journal_page_last               10092
_journal_paper_doi               10.1039/c8dt01784k
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C38 H24 Cd N6 O4'
_chemical_formula_sum            'C38 H24 Cd N6 O4'
_chemical_formula_weight         741.03
_space_group_crystal_system      hexagonal
_space_group_IT_number           179
_space_group_name_Hall           'P 65 2 (0 0 1)'
_space_group_name_H-M_alt        'P 65 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-04-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_audit_update_record
;
2018-04-28 deposited with the CCDC.
2018-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   13.4720(3)
_cell_length_b                   13.4720(3)
_cell_length_c                   100.2746(19)
_cell_measurement_reflns_used    8252
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.10
_cell_measurement_theta_min      3.79
_cell_volume                     15761.1(6)
_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      99.99
_diffrn_detector_area_resol_mean 8
_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       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       111
_diffrn_reflns_limit_l_min       -111
_diffrn_reflns_number            71590
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        58.952
_diffrn_reflns_theta_max         58.952
_diffrn_reflns_theta_min         2.644
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.593
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0970 before and 0.0785 after correction. The Ratio of minimum to maximum transmission is 0.7621. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.937
_exptl_crystal_description       rod
_exptl_crystal_F_000             4488
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.103(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7532
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0956P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1458
_reflns_Friedel_coverage         0.624
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6647
_reflns_number_total             7532
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01784k2.cif
_cod_data_source_block           3
_cod_original_cell_volume        15761.1(8)
_cod_database_code               7702202
_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   0.813
_shelx_estimated_absorpt_t_min   0.455
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.897(15)
 0.103(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C15-C16 \\sim C14-C15 \\sim C14-C19 \\sim C19-C18 \\sim C18-C17 \\sim C16-C17
 with sigma of 0.01
 C24-C23 \\sim C22-C23 \\sim C22-C21 \\sim C26-C21 \\sim C25-C26 \\sim C25-C24
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 O5, C21, C22, C23, C24, C25, C26, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O4, C14, C15, C16, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: O4(0.5) O5(0.5) C14(0.5) C15(0.5) H15(0.5) C16(0.5) H16(0.5)
 C17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C20(0.5) C21(0.5) C22(0.5)
 H22(0.5) C23(0.5) H23(0.5) C24(0.5) C25(0.5) H25(0.5) C26(0.5) H26(0.5)
 C27(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C15(H15), C16(H16),
 C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.08459(5) 0.07416(5) 0.38111(2) 0.0498(2) Uani 1 1 d . . . . .
O1 O 0.2338(5) 0.1864(5) 0.39376(5) 0.0580(15) Uani 1 1 d . . . . .
O2 O 0.0750(6) 0.1443(6) 0.40546(5) 0.0631(15) Uani 1 1 d . . . . .
O3 O 0.9739(6) 0.8156(6) 0.53616(6) 0.080(2) Uani 1 1 d . . . . .
O4 O 1.0009(12) 0.9829(11) 0.52605(12) 0.069(4) Uani 0.5 1 d . U P A -1
O5 O 1.0520(18) 0.9512(13) 0.52415(15) 0.104(7) Uani 0.5 1 d . U P A -2
N1 N 0.9243(6) 0.9277(6) 0.38856(6) 0.0659(18) Uani 1 1 d . . . . .
N2 N 0.7929(7) 0.8034(7) 0.40199(6) 0.068(2) Uani 1 1 d . . . . .
N3 N 0.5785(7) 0.5349(7) 0.44741(6) 0.071(2) Uani 1 1 d . . . . .
N4 N 0.5869(7) 0.5209(7) 0.48158(6) 0.076(3) Uani 1 1 d . . . . .
N5 N 0.3276(7) 0.3026(7) 0.52757(6) 0.066(2) Uani 1 1 d . . . . .
N6 N 0.2086(6) 0.1662(7) 0.54106(6) 0.065(2) Uani 1 1 d . . . . .
C1 C 0.1819(10) 0.1912(8) 0.40423(7) 0.063(3) Uani 1 1 d . . . . .
C2 C 0.2605(8) 0.2591(7) 0.41556(7) 0.060(2) Uani 1 1 d . . . . .
C3 C 0.2120(9) 0.2725(8) 0.42745(7) 0.066(3) Uani 1 1 d . . . . .
H3 H 0.1312 0.2383 0.4283 0.079 Uiso 1 1 calc R . . . .
C4 C 0.2828(8) 0.3355(7) 0.43782(7) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.2499 0.3466 0.4457 0.069 Uiso 1 1 calc R . . . .
C5 C 0.3982(9) 0.3822(8) 0.43709(8) 0.064(2) Uani 1 1 d . . . . .
C6 C 0.4435(8) 0.3633(8) 0.42526(7) 0.062(2) Uani 1 1 d . . . . .
H6 H 0.5237 0.3921 0.4246 0.075 Uiso 1 1 calc R . . . .
C7 C 0.3746(8) 0.3046(8) 0.41474(7) 0.061(2) Uani 1 1 d . . . . .
H7 H 0.4077 0.2959 0.4068 0.073 Uiso 1 1 calc R . . . .
C8 C 0.4674(7) 0.4378(8) 0.44858(7) 0.061(2) Uani 1 1 d . . . . .
C9 C 0.4436(8) 0.4093(8) 0.46197(7) 0.071(3) Uani 1 1 d . . . . .
H9 H 0.3742 0.3504 0.4657 0.085 Uiso 1 1 calc R . . . .
C10 C 0.5454(9) 0.4874(9) 0.46893(8) 0.079(3) Uani 1 1 d . . . . .
C11 C 0.6271(8) 0.5665(8) 0.46055(8) 0.072(3) Uani 1 1 d . . . . .
C12 C 0.7203(9) 0.6434(8) 0.46787(7) 0.081(3) Uani 1 1 d . . . . .
H12 H 0.7907 0.7035 0.4645 0.097 Uiso 1 1 calc R . . . .
C13 C 0.6927(8) 0.6173(8) 0.48071(7) 0.072(3) Uani 1 1 d . . . . .
C14 C 0.760(2) 0.6832(14) 0.49235(19) 0.049(4) Uani 0.5 1 d D U P A -1
C15 C 0.789(2) 0.6334(18) 0.5026(2) 0.068(7) Uani 0.5 1 d D U P A -1
H15 H 0.7580 0.5528 0.5024 0.082 Uiso 0.5 1 calc R . P A -1
C16 C 0.860(2) 0.6939(13) 0.51320(18) 0.060(5) Uani 0.5 1 d D U P A -1
H16 H 0.8855 0.6582 0.5194 0.072 Uiso 0.5 1 calc R . P A -1
C17 C 0.8917(18) 0.8083(13) 0.51433(15) 0.060(5) Uani 0.5 1 d D U P A -1
C18 C 0.8659(17) 0.8627(15) 0.50421(13) 0.072(5) Uani 0.5 1 d D U P A -1
H18 H 0.8903 0.9420 0.5049 0.086 Uiso 0.5 1 calc R . P A -1
C19 C 0.8044(18) 0.8006(13) 0.49309(15) 0.069(6) Uani 0.5 1 d D U P A -1
H19 H 0.7928 0.8395 0.4859 0.083 Uiso 0.5 1 calc R . P A -1
C20 C 0.9586(17) 0.8708(17) 0.52606(17) 0.052(4) Uani 0.5 1 d . U P A -1
C21 C 0.782(3) 0.6636(15) 0.4924(3) 0.072(9) Uani 0.5 1 d D U P A -2
C22 C 0.774(2) 0.6027(18) 0.50377(19) 0.054(5) Uani 0.5 1 d D U P A -2
H22 H 0.7265 0.5218 0.5041 0.064 Uiso 0.5 1 calc R . P A -2
C23 C 0.837(2) 0.6629(14) 0.5146(2) 0.054(4) Uani 0.5 1 d D U P A -2
H23 H 0.8286 0.6237 0.5228 0.065 Uiso 0.5 1 calc R . P A -2
C24 C 0.9132(14) 0.7789(12) 0.51395(14) 0.040(3) Uani 0.5 1 d D U P A -2
C25 C 0.9273(17) 0.8343(15) 0.50194(13) 0.070(5) Uani 0.5 1 d D U P A -2
H25 H 0.9878 0.9111 0.5009 0.084 Uiso 0.5 1 calc R . P A -2
C26 C 0.8547(14) 0.7799(14) 0.49142(15) 0.055(4) Uani 0.5 1 d D U P A -2
H26 H 0.8546 0.8211 0.4837 0.065 Uiso 0.5 1 calc R . P A -2
C27 C 0.9858(18) 0.8464(17) 0.5257(2) 0.046(4) Uani 0.5 1 d . U P A -2
C28 C 0.9004(7) 0.8858(7) 0.40085(7) 0.055(2) Uani 1 1 d . . . . .
H28 H 0.9542 0.9120 0.4080 0.066 Uiso 1 1 calc R . . . .
C29 C 0.8198(8) 0.8756(11) 0.38174(9) 0.094(4) Uani 1 1 d . . . . .
H29 H 0.8082 0.8946 0.3730 0.113 Uiso 1 1 calc R . . . .
C30 C 0.7341(10) 0.7905(10) 0.38989(8) 0.101(5) Uani 1 1 d . . . . .
H30 H 0.6564 0.7377 0.3878 0.121 Uiso 1 1 calc R . . . .
C31 C 0.7358(8) 0.7326(9) 0.41396(7) 0.069(3) Uani 1 1 d . . . . .
C32 C 0.6222(7) 0.6889(9) 0.41564(8) 0.063(2) Uani 1 1 d . . . . .
H32 H 0.5791 0.7018 0.4091 0.075 Uiso 1 1 calc R . . . .
C33 C 0.5679(9) 0.6251(8) 0.42696(8) 0.067(3) Uani 1 1 d . . . . .
H33 H 0.4879 0.5936 0.4283 0.080 Uiso 1 1 calc R . . . .
C34 C 0.6342(9) 0.6094(9) 0.43613(7) 0.073(3) Uani 1 1 d . . . . .
C35 C 0.7476(9) 0.6560(10) 0.43433(8) 0.084(3) Uani 1 1 d . . . . .
H35 H 0.7918 0.6442 0.4408 0.101 Uiso 1 1 calc R . . . .
C36 C 0.8006(9) 0.7205(10) 0.42327(8) 0.087(4) Uani 1 1 d . . . . .
H36 H 0.8813 0.7558 0.4222 0.104 Uiso 1 1 calc R . . . .
C37 C 0.5161(8) 0.4638(8) 0.49338(8) 0.069(3) Uani 1 1 d . . . . .
C38 C 0.4596(10) 0.3458(9) 0.49428(8) 0.084(4) Uani 1 1 d . . . . .
H38 H 0.4640 0.3015 0.4872 0.101 Uiso 1 1 calc R . . . .
C39 C 0.3967(10) 0.2925(9) 0.50551(8) 0.079(3) Uani 1 1 d . . . . .
H39 H 0.3580 0.2114 0.5063 0.095 Uiso 1 1 calc R . . . .
C40 C 0.3909(9) 0.3605(8) 0.51568(7) 0.063(2) Uani 1 1 d . . . . .
C41 C 0.4447(10) 0.4771(9) 0.51476(8) 0.076(3) Uani 1 1 d . . . . .
H41 H 0.4388 0.5213 0.5218 0.091 Uiso 1 1 calc R . . . .
C42 C 0.5069(9) 0.5288(9) 0.50366(7) 0.072(3) Uani 1 1 d . . . . .
H42 H 0.5444 0.6098 0.5029 0.087 Uiso 1 1 calc R . . . .
C43 C 0.3588(9) 0.3432(8) 0.54069(8) 0.067(3) Uani 1 1 d . . . . .
H43 H 0.4215 0.4146 0.5435 0.080 Uiso 1 1 calc R . . . .
C44 C 0.2806(8) 0.2591(8) 0.54847(8) 0.071(3) Uani 1 1 d . . . . .
H44 H 0.2764 0.2639 0.5579 0.085 Uiso 1 1 calc R . . . .
C45 C 0.2387(8) 0.1978(9) 0.52819(7) 0.070(3) Uani 1 1 d . . . . .
H45 H 0.2011 0.1510 0.5207 0.084 Uiso 1 1 calc R . . . .
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'
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
O1 Cd1 O2 54.3(2) . .
O1 Cd1 O3 100.2(2) . 6_544
O1 Cd1 N6 97.4(3) . 6_554
O1 Cd1 C1 27.4(3) . .
O2 Cd1 C1 26.9(3) . .
O3 Cd1 O2 140.7(2) 6_544 .
O3 Cd1 C1 122.2(3) 6_544 .
N1 Cd1 O1 124.5(2) 1_445 .
N1 Cd1 O2 78.8(2) 1_445 .
N1 Cd1 O3 99.2(3) 1_445 6_544
N1 Cd1 N6 107.0(3) 1_445 6_554
N1 Cd1 C1 101.6(3) 1_445 .
N6 Cd1 O2 84.9(2) 6_554 .
N6 Cd1 O3 131.6(2) 6_554 6_544
N6 Cd1 C1 91.7(3) 6_554 .
C1 O1 Cd1 99.9(6) . .
C1 O2 Cd1 80.8(5) . .
C20 O3 Cd1 89.6(9) . 5_665
C27 O3 Cd1 101.0(11) . 5_665
C28 N1 Cd1 128.1(6) . 1_665
C28 N1 C29 105.8(7) . .
C29 N1 Cd1 125.0(6) . 1_665
C28 N2 C30 110.0(7) . .
C28 N2 C31 127.5(7) . .
C30 N2 C31 122.5(8) . .
C8 N3 C11 108.2(6) . .
C8 N3 C34 130.3(7) . .
C11 N3 C34 120.6(7) . .
C10 N4 C13 108.3(7) . .
C10 N4 C37 121.4(7) . .
C13 N4 C37 129.9(7) . .
C43 N5 C40 125.5(8) . .
C45 N5 C40 126.3(7) . .
C45 N5 C43 107.8(7) . .
C44 N6 Cd1 129.5(5) . 5
C45 N6 Cd1 124.8(6) . 5
C45 N6 C44 105.5(7) . .
O1 C1 Cd1 52.7(4) . .
O1 C1 C2 114.4(9) . .
O2 C1 Cd1 72.3(5) . .
O2 C1 O1 124.9(8) . .
O2 C1 C2 120.7(8) . .
C2 C1 Cd1 166.9(8) . .
C3 C2 C1 118.9(9) . .
C7 C2 C1 121.7(8) . .
C7 C2 C3 119.4(8) . .
C2 C3 H3 120.2 . .
C4 C3 C2 119.5(10) . .
C4 C3 H3 120.2 . .
C3 C4 H4 119.2 . .
C5 C4 C3 121.6(9) . .
C5 C4 H4 119.2 . .
C4 C5 C6 117.4(8) . .
C4 C5 C8 119.6(8) . .
C6 C5 C8 122.7(9) . .
C5 C6 H6 119.3 . .
C7 C6 C5 121.5(9) . .
C7 C6 H6 119.3 . .
C2 C7 C6 120.5(8) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
N3 C8 C5 121.8(7) . .
C9 C8 N3 109.0(7) . .
C9 C8 C5 129.2(8) . .
C8 C9 H9 127.3 . .
C8 C9 C10 105.4(8) . .
C10 C9 H9 127.3 . .
N4 C10 C9 141.3(8) . .
N4 C10 C11 106.0(8) . .
C11 C10 C9 112.1(7) . .
C10 C11 N3 105.2(7) . .
C10 C11 C12 109.6(7) . .
C12 C11 N3 145.3(8) . .
C11 C12 H12 126.7 . .
C13 C12 C11 106.7(8) . .
C13 C12 H12 126.7 . .
N4 C13 C14 123.8(11) . .
N4 C13 C21 123.9(11) . .
C12 C13 N4 109.4(7) . .
C12 C13 C14 126.8(11) . .
C12 C13 C21 123.8(14) . .
C15 C14 C13 122.2(14) . .
C19 C14 C13 121.2(13) . .
C19 C14 C15 116.5(16) . .
C14 C15 H15 117.9 . .
C16 C15 C14 124.2(18) . .
C16 C15 H15 117.9 . .
C15 C16 H16 121.4 . .
C17 C16 C15 117.1(18) . .
C17 C16 H16 121.4 . .
C16 C17 C18 120.5(15) . .
C16 C17 C20 117.8(14) . .
C18 C17 C20 121.7(14) . .
C17 C18 H18 120.1 . .
C19 C18 C17 119.8(16) . .
C19 C18 H18 120.1 . .
C14 C19 C18 121.2(16) . .
C14 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
O3 C20 C17 120.8(15) . .
O4 C20 O3 122.7(14) . .
O4 C20 C17 116.6(14) . .
C22 C21 C13 124.4(16) . .
C26 C21 C13 111.3(13) . .
C26 C21 C22 122.7(19) . .
C21 C22 H22 121.2 . .
C23 C22 C21 117.7(19) . .
C23 C22 H22 121.2 . .
C22 C23 H23 119.3 . .
C22 C23 C24 121.3(18) . .
C24 C23 H23 119.3 . .
C23 C24 C25 118.8(15) . .
C23 C24 C27 122.2(13) . .
C25 C24 C27 118.9(14) . .
C24 C25 H25 119.6 . .
C26 C25 C24 120.8(15) . .
C26 C25 H25 119.6 . .
C21 C26 C25 117.5(16) . .
C21 C26 H26 121.2 . .
C25 C26 H26 121.2 . .
O3 C27 O5 115.6(17) . .
O3 C27 C24 125.7(18) . .
O5 C27 C24 117.6(16) . .
N1 C28 H28 124.2 . .
N2 C28 N1 111.7(7) . .
N2 C28 H28 124.2 . .
N1 C29 H29 125.3 . .
N1 C29 C30 109.5(8) . .
C30 C29 H29 125.3 . .
N2 C30 C29 102.5(9) . .
N2 C30 H30 128.7 . .
C29 C30 H30 128.7 . .
C32 C31 N2 119.4(9) . .
C36 C31 N2 118.7(9) . .
C36 C31 C32 121.7(8) . .
C31 C32 H32 119.9 . .
C31 C32 C33 120.3(9) . .
C33 C32 H32 119.9 . .
C32 C33 H33 121.3 . .
C34 C33 C32 117.4(10) . .
C34 C33 H33 121.3 . .
C33 C34 N3 118.6(10) . .
C35 C34 N3 120.3(9) . .
C35 C34 C33 121.0(9) . .
C34 C35 H35 119.4 . .
C34 C35 C36 121.1(10) . .
C36 C35 H35 119.4 . .
C31 C36 C35 118.4(10) . .
C31 C36 H36 120.8 . .
C35 C36 H36 120.8 . .
C38 C37 N4 119.7(9) . .
C38 C37 C42 120.2(8) . .
C42 C37 N4 120.2(9) . .
C37 C38 H38 120.1 . .
C39 C38 C37 119.7(10) . .
C39 C38 H38 120.1 . .
C38 C39 H39 120.8 . .
C38 C39 C40 118.4(10) . .
C40 C39 H39 120.8 . .
C39 C40 N5 117.2(9) . .
C41 C40 N5 120.5(8) . .
C41 C40 C39 122.2(8) . .
C40 C41 H41 120.6 . .
C42 C41 C40 118.8(9) . .
C42 C41 H41 120.6 . .
C37 C42 H42 119.7 . .
C41 C42 C37 120.6(10) . .
C41 C42 H42 119.7 . .
N5 C43 H43 127.5 . .
C44 C43 N5 105.0(8) . .
C44 C43 H43 127.5 . .
N6 C44 H44 124.5 . .
C43 C44 N6 110.9(7) . .
C43 C44 H44 124.5 . .
N5 C45 N6 110.5(8) . .
N5 C45 H45 124.7 . .
N6 C45 H45 124.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.213(6) .
Cd1 O2 2.645(5) .
Cd1 O3 2.347(6) 6_544
Cd1 N1 2.203(7) 1_445
Cd1 N6 2.255(7) 6_554
Cd1 C1 2.741(8) .
O1 C1 1.280(11) .
O2 C1 1.257(12) .
O3 Cd1 2.346(6) 5_665
O3 C20 1.33(2) .
O3 C27 1.11(2) .
O4 C20 1.32(2) .
O5 C27 1.25(2) .
N1 Cd1 2.203(7) 1_665
N1 C28 1.327(10) .
N1 C29 1.398(11) .
N2 C28 1.318(11) .
N2 C30 1.411(11) .
N2 C31 1.486(10) .
N3 C8 1.417(11) .
N3 C11 1.438(10) .
N3 C34 1.448(11) .
N4 C10 1.369(10) .
N4 C13 1.369(12) .
N4 C37 1.472(10) .
N5 C40 1.446(10) .
N5 C43 1.406(10) .
N5 C45 1.319(12) .
N6 Cd1 2.255(7) 5
N6 C44 1.358(11) .
N6 C45 1.356(9) .
C1 C2 1.511(12) .
C2 C3 1.414(12) .
C2 C7 1.343(13) .
C3 H3 0.9500 .
C3 C4 1.379(12) .
C4 H4 0.9500 .
C4 C5 1.357(13) .
C5 C6 1.414(12) .
C5 C8 1.435(11) .
C6 H6 0.9500 .
C6 C7 1.366(11) .
C7 H7 0.9500 .
C8 C9 1.390(10) .
C9 H9 0.9500 .
C9 C10 1.426(13) .
C10 C11 1.370(12) .
C11 C12 1.374(11) .
C12 H12 0.9500 .
C12 C13 1.337(11) .
C13 C14 1.47(2) .
C13 C21 1.57(2) .
C14 C15 1.389(12) .
C14 C19 1.384(12) .
C15 H15 0.9500 .
C15 C16 1.387(12) .
C16 H16 0.9500 .
C16 C17 1.382(12) .
C17 C18 1.394(12) .
C17 C20 1.46(2) .
C18 H18 0.9500 .
C18 C19 1.392(12) .
C19 H19 0.9500 .
C21 C22 1.375(12) .
C21 C26 1.373(12) .
C22 H22 0.9500 .
C22 C23 1.371(12) .
C23 H23 0.9500 .
C23 C24 1.376(12) .
C24 C25 1.379(11) .
C24 C27 1.51(2) .
C25 H25 0.9500 .
C25 C26 1.374(11) .
C26 H26 0.9500 .
C28 H28 0.9500 .
C29 H29 0.9500 .
C29 C30 1.412(14) .
C30 H30 0.9500 .
C31 C32 1.347(13) .
C31 C36 1.343(14) .
C32 H32 0.9500 .
C32 C33 1.391(13) .
C33 H33 0.9500 .
C33 C34 1.371(14) .
C34 C35 1.342(15) .
C35 H35 0.9500 .
C35 C36 1.369(13) .
C36 H36 0.9500 .
C37 C38 1.380(14) .
C37 C42 1.398(13) .
C38 H38 0.9500 .
C38 C39 1.377(12) .
C39 H39 0.9500 .
C39 C40 1.399(13) .
C40 C41 1.364(14) .
C41 H41 0.9500 .
C41 C42 1.357(13) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C43 C44 1.345(12) .
C44 H44 0.9500 .
C45 H45 0.9500 .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.897(15)
2 0.103(15)
