#------------------------------------------------------------------------------
#$Date: 2019-11-24 00:21:08 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/96/4349684.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_4349684
loop_
_publ_author_name
'Yuan, Guozan'
'Zhang, Qi'
'Wang, Zhiping'
'Song, Kai'
'Yuan, Xiaomei'
'Wang, Yangzhi'
'Zhang, Liyan'
_publ_section_title
;
 Assembly of four 8-quinolinate-based multinuclear complexes: the effect
 of substituents on core structures and photoluminescence properties
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              764
_journal_paper_doi               10.1039/C7QI00082K
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C108 H84 Br2 Cd4 N6 O12'
_chemical_formula_weight         2267.23
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-10-14 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.215(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.217(3)
_cell_length_b                   23.666(5)
_cell_length_c                   13.238(3)
_cell_measurement_reflns_used    2141
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.13
_cell_measurement_theta_min      2.27
_cell_volume                     4759.8(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_sigmaI/netI    0.1176
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24580
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.7164
_exptl_absorpt_correction_T_min  0.7054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8385
_refine_ls_number_restraints     614
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                4113
_reflns_number_total             8385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qi00082k2.cif
_cod_data_source_block           d:\r5016c\ygz
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4759.7(16)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4349684
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.03431(4) 0.424276(19) 0.50314(4) 0.05107(17) Uani 1 1 d U
Br1 Br 0.30731(6) 0.58018(4) 0.69397(8) 0.0983(4) Uani 1 1 d U
O1 O 0.1299(3) 0.44781(17) 0.6324(3) 0.0571(12) Uani 1 1 d U
N1 N 0.0388(3) 0.3498(2) 0.6169(4) 0.0472(14) Uani 1 1 d U
C1 C 0.1384(5) 0.4128(3) 0.7082(5) 0.0529(18) Uani 1 1 d U
Cd2 Cd 0.18519(4) 0.52952(2) 0.58988(4) 0.05745(19) Uani 1 1 d U
O2 O -0.2706(4) 0.2062(2) 0.1025(4) 0.0912(18) Uani 1 1 d U
N2 N 0.1014(4) 0.3802(2) 0.3669(4) 0.0537(14) Uani 1 1 d U
C2 C 0.1912(5) 0.4228(3) 0.7936(5) 0.063(2) Uani 1 1 d U
H2A H 0.2211 0.4570 0.7998 0.076 Uiso 1 1 calc R
O3 O -0.0660(3) 0.42044(17) 0.3730(3) 0.0589(12) Uani 1 1 d U
N3 N 0.2576(4) 0.4917(2) 0.4546(5) 0.0644(16) Uani 1 1 d U
C3 C 0.2016(5) 0.3830(3) 0.8723(5) 0.070(2) Uani 1 1 d U
H3A H 0.2376 0.3913 0.9295 0.084 Uiso 1 1 calc R
O4 O 0.4682(4) 0.2321(3) 0.8333(5) 0.141(3) Uani 1 1 d U
C4 C 0.1592(5) 0.3322(3) 0.8651(5) 0.063(2) Uani 1 1 d U
H4A H 0.1672 0.3058 0.9168 0.076 Uiso 1 1 calc R
O5 O 0.0853(3) 0.52032(17) 0.4497(3) 0.0534(11) Uani 1 1 d U
C5 C 0.1037(5) 0.3197(3) 0.7805(5) 0.0513(18) Uani 1 1 d U
O6 O 0.5781(6) 0.3814(6) 0.9848(8) 0.256(5) Uani 1 1 d U
C6 C 0.0920(4) 0.3601(3) 0.7012(5) 0.0474(17) Uani 1 1 d U
C7 C 0.0586(5) 0.2687(3) 0.7654(5) 0.063(2) Uani 1 1 d U
H7A H 0.0635 0.2410 0.8153 0.075 Uiso 1 1 calc R
C8 C 0.0075(5) 0.2584(3) 0.6792(6) 0.063(2) Uani 1 1 d U
H8A H -0.0218 0.2242 0.6703 0.076 Uiso 1 1 calc R
C9 C 0.0000(4) 0.3006(3) 0.6041(5) 0.0493(17) Uani 1 1 d U
C10 C -0.0526(4) 0.2910(3) 0.5099(5) 0.058(2) Uani 1 1 d U
H10A H -0.0630 0.3224 0.4688 0.069 Uiso 1 1 calc R
C11 C -0.0868(5) 0.2429(3) 0.4767(5) 0.062(2) Uani 1 1 d U
H11A H -0.0784 0.2117 0.5188 0.074 Uiso 1 1 calc R
C12 C -0.1364(5) 0.2335(3) 0.3810(5) 0.060(2) Uani 1 1 d U
C13 C -0.1750(5) 0.2769(3) 0.3227(6) 0.066(2) Uani 1 1 d U
H13A H -0.1712 0.3139 0.3465 0.079 Uiso 1 1 calc R
C14 C -0.2182(5) 0.2665(3) 0.2317(6) 0.069(2) Uani 1 1 d U
H14A H -0.2426 0.2963 0.1940 0.082 Uiso 1 1 calc R
C15 C -0.2259(5) 0.2124(3) 0.1953(6) 0.069(2) Uani 1 1 d U
C16 C -0.1895(5) 0.1680(3) 0.2507(6) 0.076(2) Uani 1 1 d U
H16A H -0.1943 0.1312 0.2267 0.092 Uiso 1 1 calc R
C17 C -0.1461(5) 0.1794(3) 0.3420(6) 0.072(2) Uani 1 1 d U
H17A H -0.1221 0.1493 0.3795 0.086 Uiso 1 1 calc R
C18 C -0.2655(6) 0.1530(4) 0.0548(7) 0.118(4) Uani 1 1 d U
H18A H -0.2984 0.1540 -0.0092 0.177 Uiso 1 1 calc R
H18B H -0.2896 0.1246 0.0970 0.177 Uiso 1 1 calc R
H18C H -0.2051 0.1443 0.0443 0.177 Uiso 1 1 calc R
C19 C -0.0335(5) 0.4104(3) 0.2833(5) 0.0592(19) Uani 1 1 d U
C20 C -0.0826(5) 0.4198(3) 0.1932(6) 0.069(2) Uani 1 1 d U
H20A H -0.1401 0.4330 0.1950 0.082 Uiso 1 1 calc R
C21 C -0.0474(6) 0.4097(3) 0.1011(6) 0.078(2) Uani 1 1 d U
H21A H -0.0817 0.4166 0.0420 0.093 Uiso 1 1 calc R
C22 C 0.0360(6) 0.3899(3) 0.0941(6) 0.081(2) Uani 1 1 d U
H22A H 0.0589 0.3843 0.0312 0.097 Uiso 1 1 calc R
C23 C 0.0871(6) 0.3781(3) 0.1839(6) 0.066(2) Uani 1 1 d U
C24 C 0.0524(5) 0.3899(3) 0.2780(5) 0.0561(17) Uani 1 1 d U
C25 C 0.1730(6) 0.3557(3) 0.1844(6) 0.080(2) Uani 1 1 d U
H25A H 0.1986 0.3493 0.1233 0.096 Uiso 1 1 calc R
C26 C 0.2185(5) 0.3434(3) 0.2716(6) 0.078(2) Uani 1 1 d U
H26A H 0.2739 0.3268 0.2712 0.094 Uiso 1 1 calc R
C27 C 0.1799(5) 0.3566(3) 0.3657(6) 0.0574(18) Uani 1 1 d U
C28 C 0.2250(5) 0.3413(3) 0.4621(6) 0.064(2) Uani 1 1 d U
H28A H 0.2079 0.3598 0.5198 0.077 Uiso 1 1 calc R
C29 C 0.2881(5) 0.3034(3) 0.4736(6) 0.076(2) Uani 1 1 d U
H29A H 0.3049 0.2862 0.4145 0.091 Uiso 1 1 calc R
C30 C 0.3357(5) 0.2845(3) 0.5676(7) 0.076(2) Uani 1 1 d U
C31 C 0.3229(5) 0.3080(3) 0.6604(6) 0.074(2) Uani 1 1 d U
H31A H 0.2822 0.3372 0.6644 0.089 Uiso 1 1 calc R
C32 C 0.3676(5) 0.2904(4) 0.7470(7) 0.092(3) Uani 1 1 d U
H32A H 0.3574 0.3071 0.8088 0.110 Uiso 1 1 calc R
C33 C 0.4277(6) 0.2475(5) 0.7412(8) 0.103(3) Uani 1 1 d U
C34 C 0.4400(7) 0.2212(4) 0.6527(9) 0.122(4) Uani 1 1 d U
H34A H 0.4781 0.1906 0.6499 0.147 Uiso 1 1 calc R
C35 C 0.3951(6) 0.2407(4) 0.5665(8) 0.112(3) Uani 1 1 d U
H35A H 0.4053 0.2236 0.5050 0.135 Uiso 1 1 calc R
C36 C 0.5312(7) 0.1867(5) 0.8304(9) 0.205(7) Uani 1 1 d U
H36A H 0.5555 0.1793 0.8976 0.307 Uiso 1 1 calc R
H36B H 0.5775 0.1971 0.7878 0.307 Uiso 1 1 calc R
H36C H 0.5024 0.1533 0.8040 0.307 Uiso 1 1 calc R
C37 C 0.1235(5) 0.5193(2) 0.3631(5) 0.0494(16) Uani 1 1 d U
C38 C 0.0798(5) 0.5292(3) 0.2713(5) 0.0619(19) Uani 1 1 d U
H38A H 0.0206 0.5393 0.2696 0.074 Uiso 1 1 calc R
C39 C 0.1221(6) 0.5246(3) 0.1794(6) 0.074(2) Uani 1 1 d U
H39A H 0.0910 0.5327 0.1187 0.089 Uiso 1 1 calc R
C40 C 0.2083(6) 0.5084(3) 0.1787(6) 0.083(2) Uani 1 1 d U
H40A H 0.2347 0.5051 0.1173 0.100 Uiso 1 1 calc R
C41 C 0.2579(6) 0.4966(3) 0.2694(6) 0.073(2) Uani 1 1 d U
C42 C 0.2143(5) 0.5024(3) 0.3623(6) 0.0591(18) Uani 1 1 d U
C43 C 0.3448(6) 0.4766(4) 0.2786(7) 0.098(3) Uani 1 1 d U
H43A H 0.3757 0.4720 0.2205 0.117 Uiso 1 1 calc R
C44 C 0.3847(6) 0.4637(4) 0.3687(8) 0.097(3) Uani 1 1 d U
H44A H 0.4418 0.4496 0.3720 0.117 Uiso 1 1 calc R
C45 C 0.3400(5) 0.4716(3) 0.4585(7) 0.071(2) Uani 1 1 d U
C46 C 0.3773(5) 0.4565(3) 0.5581(6) 0.078(2) Uani 1 1 d U
H46A H 0.3447 0.4670 0.6125 0.094 Uiso 1 1 calc R
C47 C 0.4508(6) 0.4301(4) 0.5807(8) 0.102(3) Uani 1 1 d U
H47A H 0.4846 0.4189 0.5278 0.122 Uiso 1 1 calc R
C48 C 0.4841(6) 0.4166(4) 0.6849(9) 0.105(3) Uani 1 1 d U
C49 C 0.4514(6) 0.4428(5) 0.7684(9) 0.124(4) Uani 1 1 d U
H49A H 0.4064 0.4692 0.7591 0.148 Uiso 1 1 calc R
C50 C 0.4846(7) 0.4304(5) 0.8656(9) 0.153(4) Uani 1 1 d U
H50A H 0.4633 0.4498 0.9203 0.184 Uiso 1 1 calc R
C51 C 0.5487(6) 0.3762(5) 0.7015(10) 0.146(4) Uani 1 1 d U
H51A H 0.5718 0.3576 0.6470 0.176 Uiso 1 1 calc R
C53 C 0.5799(9) 0.3630(6) 0.8014(12) 0.176(5) Uani 1 1 d U
H53A H 0.6230 0.3354 0.8109 0.211 Uiso 1 1 calc R
C54 C 0.6444(10) 0.3397(9) 1.0009(13) 0.377(14) Uani 1 1 d U
H54A H 0.6600 0.3367 1.0719 0.566 Uiso 1 1 calc R
H54B H 0.6954 0.3503 0.9657 0.566 Uiso 1 1 calc R
H54C H 0.6228 0.3040 0.9758 0.566 Uiso 1 1 calc R
C55 C 0.5502(9) 0.3887(8) 0.8825(13) 0.180(5) Uani 1 1 d U
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'
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'
Br Br -0.2901 2.4595 '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'
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
O3 Cd1 O1 167.94(15) . .
O3 Cd1 N1 117.61(17) . .
O1 Cd1 N1 72.55(17) . .
O3 Cd1 O5 73.92(15) . 3_566
O1 Cd1 O5 97.85(15) . 3_566
N1 Cd1 O5 104.26(16) . 3_566
O3 Cd1 N2 72.53(18) . .
O1 Cd1 N2 113.62(18) . .
N1 Cd1 N2 99.31(18) . .
O5 Cd1 N2 145.17(17) 3_566 .
O3 Cd1 O5 91.59(14) . .
O1 Cd1 O5 78.12(14) . .
N1 Cd1 O5 150.66(16) . .
O5 Cd1 O5 80.03(17) 3_566 .
N2 Cd1 O5 91.77(17) . .
C1 O1 Cd2 137.3(4) . .
C1 O1 Cd1 117.4(4) . .
Cd2 O1 Cd1 105.29(17) . .
C9 N1 C6 120.5(6) . .
C9 N1 Cd1 126.4(4) . .
C6 N1 Cd1 112.9(4) . .
O1 C1 C2 123.7(6) . .
O1 C1 C6 118.4(6) . .
C2 C1 C6 117.9(6) . .
O1 Cd2 O3 94.74(17) . 3_566
O1 Cd2 N3 93.65(18) . .
O3 Cd2 N3 142.47(19) 3_566 .
O1 Cd2 O5 83.12(15) . .
O3 Cd2 O5 74.11(15) 3_566 .
N3 Cd2 O5 70.71(19) . .
O1 Cd2 Br1 123.64(11) . .
O3 Cd2 Br1 101.94(11) 3_566 .
N3 Cd2 Br1 103.51(15) . .
O5 Cd2 Br1 153.22(11) . .
C15 O2 C18 117.1(7) . .
C27 N2 C24 120.5(7) . .
C27 N2 Cd1 128.7(5) . .
C24 N2 Cd1 110.0(5) . .
C1 C2 C3 122.2(7) . .
C1 C2 H2A 118.9 . .
C3 C2 H2A 118.9 . .
C19 O3 Cd1 114.9(4) . .
C19 O3 Cd2 129.4(4) . 3_566
Cd1 O3 Cd2 109.55(19) . 3_566
C45 N3 C42 120.0(7) . .
C45 N3 Cd2 126.0(5) . .
C42 N3 Cd2 112.8(5) . .
C4 C3 C2 120.3(7) . .
C4 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
C33 O4 C36 115.9(9) . .
C3 C4 C5 120.4(6) . .
C3 C4 H4A 119.8 . .
C5 C4 H4A 119.8 . .
C37 O5 Cd2 113.2(4) . .
C37 O5 Cd1 128.9(4) . 3_566
Cd2 O5 Cd1 102.40(17) . 3_566
C37 O5 Cd1 112.7(4) . .
Cd2 O5 Cd1 93.31(14) . .
Cd1 O5 Cd1 99.97(17) 3_566 .
C4 C5 C7 124.6(6) . .
C4 C5 C6 119.6(6) . .
C7 C5 C6 115.8(6) . .
C55 O6 C54 113.8(14) . .
N1 C6 C5 121.8(6) . .
N1 C6 C1 118.5(6) . .
C5 C6 C1 119.7(6) . .
C8 C7 C5 121.6(6) . .
C8 C7 H7A 119.2 . .
C5 C7 H7A 119.2 . .
C7 C8 C9 118.9(7) . .
C7 C8 H8A 120.5 . .
C9 C8 H8A 120.5 . .
N1 C9 C8 121.3(6) . .
N1 C9 C10 118.0(6) . .
C8 C9 C10 120.8(6) . .
C11 C10 C9 127.4(6) . .
C11 C10 H10A 116.3 . .
C9 C10 H10A 116.3 . .
C10 C11 C12 126.9(7) . .
C10 C11 H11A 116.6 . .
C12 C11 H11A 116.6 . .
C17 C12 C13 116.2(7) . .
C17 C12 C11 120.4(6) . .
C13 C12 C11 123.4(6) . .
C14 C13 C12 121.5(7) . .
C14 C13 H13A 119.2 . .
C12 C13 H13A 119.2 . .
C13 C14 C15 120.5(7) . .
C13 C14 H14A 119.7 . .
C15 C14 H14A 119.7 . .
C14 C15 O2 116.2(7) . .
C14 C15 C16 120.0(7) . .
O2 C15 C16 123.9(7) . .
C17 C16 C15 118.6(7) . .
C17 C16 H16A 120.7 . .
C15 C16 H16A 120.7 . .
C16 C17 C12 123.1(7) . .
C16 C17 H17A 118.5 . .
C12 C17 H17A 118.5 . .
O2 C18 H18A 109.5 . .
O2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O3 C19 C20 121.8(8) . .
O3 C19 C24 120.0(6) . .
C20 C19 C24 118.1(8) . .
C21 C20 C19 120.9(8) . .
C21 C20 H20A 119.6 . .
C19 C20 H20A 119.6 . .
C22 C21 C20 122.0(8) . .
C22 C21 H21A 119.0 . .
C20 C21 H21A 119.0 . .
C21 C22 C23 118.8(8) . .
C21 C22 H22A 120.6 . .
C23 C22 H22A 120.6 . .
C22 C23 C25 123.0(8) . .
C22 C23 C24 119.3(8) . .
C25 C23 C24 117.7(7) . .
N2 C24 C19 118.5(7) . .
N2 C24 C23 120.7(7) . .
C19 C24 C23 120.7(7) . .
C26 C25 C23 121.2(8) . .
C26 C25 H25A 119.4 . .
C23 C25 H25A 119.4 . .
C25 C26 C27 118.6(8) . .
C25 C26 H26A 120.7 . .
C27 C26 H26A 120.7 . .
N2 C27 C26 121.0(7) . .
N2 C27 C28 118.5(7) . .
C26 C27 C28 120.5(8) . .
C29 C28 C27 125.0(8) . .
C29 C28 H28A 117.5 . .
C27 C28 H28A 117.5 . .
C28 C29 C30 128.7(8) . .
C28 C29 H29A 115.7 . .
C30 C29 H29A 115.7 . .
C31 C30 C35 116.1(8) . .
C31 C30 C29 123.0(8) . .
C35 C30 C29 120.8(9) . .
C32 C31 C30 122.6(8) . .
C32 C31 H31A 118.7 . .
C30 C31 H31A 118.7 . .
C31 C32 C33 118.8(9) . .
C31 C32 H32A 120.6 . .
C33 C32 H32A 120.6 . .
C34 C33 C32 121.1(10) . .
C34 C33 O4 124.6(10) . .
C32 C33 O4 114.2(10) . .
C33 C34 C35 118.5(10) . .
C33 C34 H34A 120.7 . .
C35 C34 H34A 120.7 . .
C34 C35 C30 122.8(10) . .
C34 C35 H35A 118.6 . .
C30 C35 H35A 118.6 . .
O4 C36 H36A 109.5 . .
O4 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
O4 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O5 C37 C38 123.5(7) . .
O5 C37 C42 118.9(6) . .
C38 C37 C42 117.4(7) . .
C37 C38 C39 121.8(8) . .
C37 C38 H38A 119.1 . .
C39 C38 H38A 119.1 . .
C40 C39 C38 120.8(8) . .
C40 C39 H39A 119.6 . .
C38 C39 H39A 119.6 . .
C39 C40 C41 121.1(9) . .
C39 C40 H40A 119.4 . .
C41 C40 H40A 119.4 . .
C43 C41 C40 126.7(9) . .
C43 C41 C42 115.8(8) . .
C40 C41 C42 117.4(9) . .
N3 C42 C41 121.4(8) . .
N3 C42 C37 117.1(7) . .
C41 C42 C37 121.4(7) . .
C44 C43 C41 122.1(9) . .
C44 C43 H43A 119.0 . .
C41 C43 H43A 119.0 . .
C43 C44 C45 120.1(9) . .
C43 C44 H44A 119.9 . .
C45 C44 H44A 119.9 . .
N3 C45 C44 120.5(8) . .
N3 C45 C46 116.2(8) . .
C44 C45 C46 123.3(8) . .
C47 C46 C45 127.9(9) . .
C47 C46 H46A 116.0 . .
C45 C46 H46A 116.0 . .
C46 C47 C48 124.3(10) . .
C46 C47 H47A 117.9 . .
C48 C47 H47A 117.9 . .
C51 C48 C49 117.9(12) . .
C51 C48 C47 120.1(11) . .
C49 C48 C47 122.0(10) . .
C50 C49 C48 121.2(12) . .
C50 C49 H49A 119.4 . .
C48 C49 H49A 119.4 . .
C49 C50 C55 120.8(14) . .
C49 C50 H50A 119.6 . .
C55 C50 H50A 119.6 . .
C48 C51 C53 120.0(13) . .
C48 C51 H51A 120.0 . .
C53 C51 H51A 120.0 . .
C55 C53 C51 122.7(15) . .
C55 C53 H53A 118.6 . .
C51 C53 H53A 118.6 . .
O6 C54 H54A 109.5 . .
O6 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
O6 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 O6 128.4(16) . .
C53 C55 C50 117.3(15) . .
O6 C55 C50 114.2(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.239(4) .
Cd1 O1 2.253(4) .
Cd1 N1 2.318(5) .
Cd1 O5 2.356(5) 3_566
Cd1 N2 2.364(6) .
Cd1 O5 2.516(4) .
Br1 Cd2 2.5499(10) .
O1 C1 1.303(7) .
O1 Cd2 2.195(4) .
N1 C9 1.312(7) .
N1 C6 1.363(7) .
C1 C2 1.370(8) .
C1 C6 1.433(8) .
Cd2 O3 2.243(5) 3_566
Cd2 N3 2.333(6) .
Cd2 O5 2.342(4) .
O2 C15 1.378(8) .
O2 C18 1.413(9) .
N2 C27 1.320(8) .
N2 C24 1.376(8) .
C2 C3 1.407(9) .
C2 H2A 0.9300 .
O3 C19 1.334(8) .
O3 Cd2 2.243(5) 3_566
N3 C45 1.338(9) .
N3 C42 1.378(8) .
C3 C4 1.365(9) .
C3 H3A 0.9300 .
O4 C33 1.384(10) .
O4 C36 1.443(11) .
C4 C5 1.396(8) .
C4 H4A 0.9300 .
O5 C37 1.315(8) .
O5 Cd1 2.356(5) 3_566
C5 C7 1.398(8) .
C5 C6 1.424(8) .
O6 C55 1.407(16) .
O6 C54 1.419(15) .
C7 C8 1.366(9) .
C7 H7A 0.9300 .
C8 C9 1.409(8) .
C8 H8A 0.9300 .
C9 C10 1.461(8) .
C10 C11 1.317(8) .
C10 H10A 0.9300 .
C11 C12 1.455(9) .
C11 H11A 0.9300 .
C12 C17 1.385(9) .
C12 C13 1.396(8) .
C13 C14 1.361(9) .
C13 H13A 0.9300 .
C14 C15 1.371(9) .
C14 H14A 0.9300 .
C15 C16 1.379(9) .
C16 C17 1.370(9) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.389(9) .
C19 C24 1.400(9) .
C20 C21 1.380(10) .
C20 H20A 0.9300 .
C21 C22 1.360(10) .
C21 H21A 0.9300 .
C22 C23 1.412(9) .
C22 H22A 0.9300 .
C23 C25 1.409(10) .
C23 C24 1.408(9) .
C25 C26 1.345(10) .
C25 H25A 0.9300 .
C26 C27 1.441(10) .
C26 H26A 0.9300 .
C27 C28 1.460(9) .
C28 C29 1.317(9) .
C28 H28A 0.9300 .
C29 C30 1.473(10) .
C29 H29A 0.9300 .
C30 C31 1.373(10) .
C30 C35 1.376(10) .
C31 C32 1.365(10) .
C31 H31A 0.9300 .
C32 C33 1.371(11) .
C32 H32A 0.9300 .
C33 C34 1.348(13) .
C34 C35 1.376(12) .
C34 H34A 0.9300 .
C35 H35A 0.9300 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.373(8) .
C37 C42 1.439(9) .
C38 C39 1.412(10) .
C38 H38A 0.9300 .
C39 C40 1.366(10) .
C39 H39A 0.9300 .
C40 C41 1.410(10) .
C40 H40A 0.9300 .
C41 C43 1.405(10) .
C41 C42 1.435(10) .
C43 C44 1.342(11) .
C43 H43A 0.9300 .
C44 C45 1.416(11) .
C44 H44A 0.9300 .
C45 C46 1.451(10) .
C46 C47 1.302(9) .
C46 H46A 0.9300 .
C47 C48 1.477(13) .
C47 H47A 0.9300 .
C48 C51 1.381(12) .
C48 C49 1.383(13) .
C49 C50 1.387(13) .
C49 H49A 0.9300 .
C50 C55 1.413(16) .
C50 H50A 0.9300 .
C51 C53 1.414(15) .
C51 H51A 0.9300 .
C53 C55 1.335(19) .
C53 H53A 0.9300 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
