#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:43:35 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290995 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/51/7715184.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_7715184
loop_
_publ_author_name
'Rabelo, Renato'
'Toma, Luminita'
'Julve, Miguel'
'Lloret, Francesc'
'Pasán, Jorge'
'Cangussu, Danielle'
'Ruiz-García, Rafael'
'Cano, Joan'
_publ_section_title
;
 How the spin state tunes the slow magnetic relaxation field dependence in
 spin crossover cobalt(II) complexes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5507
_journal_page_last               5520
_journal_paper_doi               10.1039/d4dt00059e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C38 H26 Br4 Co N6, 2(Cl O4)'
_chemical_formula_sum            'C38 H26 Br4 Cl2 Co N6 O8'
_chemical_formula_weight         1144.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-09-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-26 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.8740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   8.19780(10)
_cell_length_b                   41.0395(6)
_cell_length_c                   36.5103(4)
_cell_measurement_reflns_used    14758
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      26.0050
_cell_measurement_theta_min      1.8530
_cell_volume                     12255.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2536
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            56042
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.590
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.523
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       sheet
_exptl_crystal_F_000             6732
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.066
_refine_diff_density_max         1.922
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1680
_refine_ls_number_reflns         23462
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0411P)²+57.8303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17684
_reflns_number_total             23462
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00059e2.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
'Adding full bibliography for 7715184--7715187.cif.'
_cod_database_code               7715184
_shelx_shelxl_version_number     2018/3
_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   0.742
_shelx_estimated_absorpt_t_min   0.386
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C33B-N6
 1.45 with sigma of 0.02
 C33-N6
 1.45 with sigma of 0.02
 Cl2-O5 = Cl2-O6 = Cl2-O7 = Cl2-O8
 1.42 with sigma of 0.02
 O5-O6 = O5-O7 = O5-O8 = O6-O7 = O6-O8 = O7-O8
 2.32 with sigma of 0.02
 Cl2B-O5B = Cl2B-O6B = Cl2B-O7B = Cl2B-O8B
 1.42 with sigma of 0.02
 O5B-O6B = O5B-O7B = O5B-O8B = O6B-O7B = O6B-O8B = O7B-O8B
 2.32 with sigma of 0.02
 Cl3-O9 = Cl3-O10 = Cl3-O11 = Cl3-O12
 1.42 with sigma of 0.02
 O9-O10 = O9-O11 = O9-O12 = O10-O11 = O10-O12 = O11-O12
 2.32 with sigma of 0.02
 Cl3B-O9B = Cl3B-O10B = Cl3B-O11B = Cl3B-O12B
 1.42 with sigma of 0.02
 O9B-O10B = O9B-O11B = O9B-O12B = O10B-O11B = O10B-O12B = O11B-O12B
 2.32 with sigma of 0.02
 Cl5-O17 = Cl5-O18 = Cl5-O19 = Cl5-O20
 1.42 with sigma of 0.02
 O17-O18 = O17-O19 = O17-O20 = O18-O19 = O18-O20 = O19-O20
 2.32 with sigma of 0.02
 Cl5B-O17B = Cl5B-O18B = Cl5B-O19B = Cl5B-O20B
 1.42 with sigma of 0.02
 O17B-O18B = O17B-O19B = O17B-O20B = O18B-O19B = O18B-O20B = O19B-O20B
 2.32 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) = Uanis(O5B)
Uanis(O6) = Uanis(O6B)
Uanis(O7) = Uanis(O7B)
Uanis(O8) = Uanis(O8B)
Uanis(O17) = Uanis(O17B)
Uanis(O18) = Uanis(O18B)
Uanis(O19) = Uanis(O19B)
Uanis(O20) = Uanis(O20B)
Uanis(Cl2) = Uanis(Cl2B)
Uanis(Cl5) = Uanis(Cl5B)
Uanis(C33) = Uanis(C33B)
Uanis(C34) = Uanis(C34B)
Uanis(C35) = Uanis(C35B)
Uanis(C36) = Uanis(C36B)
Uanis(C37) = Uanis(C37B)
Uanis(C38) = Uanis(C38B)
Uanis(C71) = Uanis(C71B)
Uanis(C72) = Uanis(C72B)
Uanis(C73) = Uanis(C73B)
Uanis(C74) = Uanis(C74B)
Uanis(C75) = Uanis(C75B)
Uanis(C76) = Uanis(C76B)
4. Others
 Sof(C71B)=Sof(C72B)=Sof(H72B)=Sof(C73B)=Sof(H73B)=Sof(C74B)=Sof(H74B)=
 Sof(C75B)=Sof(C76B)=Sof(H76B)=Sof(Br8B)=1-FVAR(1)
 Sof(C71)=Sof(C72)=Sof(H72)=Sof(C73)=Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75)=
 Sof(C76)=Sof(H76)=Sof(Br8)=FVAR(1)
 Sof(C33B)=Sof(C34B)=Sof(H34B)=Sof(C35B)=Sof(C36B)=Sof(H36B)=Sof(C37B)=
 Sof(H37B)=Sof(C38B)=Sof(H38B)=Sof(Br4B)=1-FVAR(2)
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=
 Sof(C38)=Sof(H38)=Sof(Br4)=FVAR(2)
 Sof(Cl2B)=Sof(O5B)=Sof(O6B)=Sof(O7B)=Sof(O8B)=1-FVAR(3)
 Sof(Cl2)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(3)
 Sof(Cl5B)=Sof(O17B)=Sof(O18B)=Sof(O19B)=Sof(O20B)=1-FVAR(4)
 Sof(Cl5)=Sof(O17)=Sof(O18)=Sof(O19)=Sof(O20)=FVAR(4)
 Sof(Cl3B)=Sof(O9B)=Sof(O10B)=Sof(O11B)=Sof(O12B)=1-FVAR(5)
 Sof(Cl3)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=FVAR(5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16), C17(H17), C19(H19), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C32(H32), C34(H34), C35(H35),
 C36(H36), C38(H38), C34B(H34B), C36B(H36B), C37B(H37B), C38B(H38B), C40(H40),
 C41(H41), C42(H42), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C51(H51),
  C53(H53), C54(H54), C55(H55), C57(H57), C59(H59), C60(H60), C61(H61),
 C63(H63), C64(H64), C66(H66), C67(H67), C68(H68), C70(H70), C72(H72), C74(H74),
  C75(H75), C76(H76), C72B(H72B), C73B(H73B), C74B(H74B), C76B(H76B), C78(H78),
 C79(H79), C80(H80), C82(H82), C83(H83), C85(H85), C86(H86), C87(H87), C89(H89),
  C91(H91), C92(H92), C93(H93), C95(H95), C97(H97), C98(H98), C99(H99),
 C101(H101), C102(H102), C104(H104), C105(H105), C106(H106), C108(H108),
 C110(H110), C111(H111), C112(H112), C114(H114)
5.b Fitted hexagon refined as free rotating group:
 C33(C34,C35,C36,C37,C38), C33B(C34B,C35B,C36B,C37B,C38B), C71(C72,C73,C74,C75,
 C76), C71B(C72B,C73B,C74B,C75B,C76B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.3746(7) 0.55769(14) 0.60527(15) 0.0255(13) Uani 1 1 d . . . . .
C2 C 0.2716(6) 0.56190(14) 0.57389(15) 0.0248(12) Uani 1 1 d . . . . .
H2 H 0.256953 0.582978 0.563416 0.030 Uiso 1 1 calc R . . . .
C3 C 0.1905(7) 0.53556(14) 0.55789(16) 0.0278(13) Uani 1 1 d . . . . .
C4 C 0.2003(9) 0.50524(16) 0.57387(18) 0.0404(16) Uani 1 1 d . . . . .
H4 H 0.140150 0.487375 0.563351 0.048 Uiso 1 1 calc R . . . .
C5 C 0.2999(10) 0.50143(17) 0.6056(2) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.306409 0.480689 0.617204 0.060 Uiso 1 1 calc R . . . .
C6 C 0.3915(9) 0.52737(16) 0.62123(18) 0.0388(16) Uani 1 1 d . . . . .
H6 H 0.463695 0.524104 0.642374 0.047 Uiso 1 1 calc R . . . .
C7 C 0.4895(7) 0.59169(14) 0.65202(16) 0.0257(13) Uani 1 1 d . . . . .
H7 H 0.445467 0.578301 0.670147 0.031 Uiso 1 1 calc R . . . .
C8 C 0.5869(7) 0.62088(14) 0.66156(15) 0.0243(12) Uani 1 1 d . . . . .
C9 C 0.6297(8) 0.63418(16) 0.69587(16) 0.0341(15) Uani 1 1 d . . . . .
H9 H 0.598380 0.623806 0.717575 0.041 Uiso 1 1 calc R . . . .
C10 C 0.7184(8) 0.66272(16) 0.69777(17) 0.0348(15) Uani 1 1 d . . . . .
H10 H 0.747353 0.672181 0.721057 0.042 Uiso 1 1 calc R . . . .
C11 C 0.7660(8) 0.67780(15) 0.66641(16) 0.0316(14) Uani 1 1 d . . . . .
H11 H 0.825108 0.697716 0.667811 0.038 Uiso 1 1 calc R . . . .
C12 C 0.7252(7) 0.66309(14) 0.63277(15) 0.0252(13) Uani 1 1 d . . . . .
C13 C 0.7740(7) 0.67242(14) 0.59684(15) 0.0265(13) Uani 1 1 d . . . . .
H13 H 0.828014 0.692429 0.592671 0.032 Uiso 1 1 calc R . . . .
C14 C 0.7772(7) 0.65963(15) 0.53407(15) 0.0291(14) Uani 1 1 d . . . . .
C15 C 0.7404(8) 0.69029(16) 0.51954(17) 0.0377(16) Uani 1 1 d . . . . .
H15 H 0.688666 0.706172 0.533724 0.045 Uiso 1 1 calc R . . . .
C16 C 0.7799(10) 0.69735(17) 0.48417(18) 0.0465(18) Uani 1 1 d . . . . .
H16 H 0.754251 0.718232 0.474134 0.056 Uiso 1 1 calc R . . . .
C17 C 0.8548(9) 0.67500(18) 0.46341(18) 0.0444(18) Uani 1 1 d . . . . .
H17 H 0.883343 0.680279 0.439326 0.053 Uiso 1 1 calc R . . . .
C18 C 0.8889(7) 0.64422(17) 0.47819(16) 0.0349(15) Uani 1 1 d . . . . .
C19 C 0.8517(7) 0.63624(16) 0.51357(16) 0.0309(14) Uani 1 1 d . . . . .
H19 H 0.876681 0.615286 0.523485 0.037 Uiso 1 1 calc R . . . .
C20 C 0.8945(7) 0.56987(14) 0.62760(16) 0.0258(13) Uani 1 1 d . . . . .
C21 C 0.9124(8) 0.53904(16) 0.64386(17) 0.0352(15) Uani 1 1 d . . . . .
H21 H 0.854263 0.520785 0.633689 0.042 Uiso 1 1 calc R . . . .
C22 C 1.0175(8) 0.53578(17) 0.67531(18) 0.0412(17) Uani 1 1 d . . . . .
H22 H 1.033744 0.514842 0.686041 0.049 Uiso 1 1 calc R . . . .
C23 C 1.0982(8) 0.56222(17) 0.69119(16) 0.0352(15) Uani 1 1 d . . . . .
H23 H 1.169372 0.559770 0.712651 0.042 Uiso 1 1 calc R . . . .
C24 C 1.0727(7) 0.59250(16) 0.67495(16) 0.0311(14) Uani 1 1 d . . . . .
C25 C 0.9747(7) 0.59669(15) 0.64324(15) 0.0274(13) Uani 1 1 d . . . . .
H25 H 0.962211 0.617599 0.632250 0.033 Uiso 1 1 calc R . . . .
C26 C 0.7685(7) 0.55280(15) 0.57106(16) 0.0276(13) Uani 1 1 d . . . . .
H26 H 0.823976 0.532524 0.573637 0.033 Uiso 1 1 calc R . . . .
C27 C 0.6564(7) 0.55968(14) 0.53948(15) 0.0259(13) Uani 1 1 d . . . . .
C28 C 0.6334(7) 0.53942(16) 0.50878(17) 0.0338(15) Uani 1 1 d . . . . .
H28 H 0.689000 0.519146 0.507937 0.041 Uiso 1 1 calc R . . . .
C29 C 0.5290(7) 0.54932(17) 0.47976(17) 0.0376(16) Uani 1 1 d . . . . .
H29 H 0.512903 0.535978 0.458560 0.045 Uiso 1 1 calc R . . . .
C30 C 0.4485(8) 0.57846(17) 0.48157(17) 0.0364(16) Uani 1 1 d . . . . .
H30 H 0.377265 0.585608 0.461566 0.044 Uiso 1 1 calc R . . . .
C31 C 0.4721(7) 0.59745(15) 0.51298(15) 0.0281(13) Uani 1 1 d . . . . .
C32 C 0.3814(7) 0.62688(16) 0.51981(16) 0.0319(14) Uani 1 1 d . . . . .
H32 H 0.311037 0.636389 0.501007 0.038 Uiso 1 1 calc R . . . .
C33 C 0.3129(11) 0.66876(14) 0.55858(18) 0.0308(18) Uani 0.831(2) 1 d D . P A 1
C34 C 0.2490(12) 0.68949(18) 0.53111(13) 0.046(2) Uani 0.831(2) 1 d G . P A 1
H34 H 0.262127 0.684479 0.506078 0.056 Uiso 0.831(2) 1 calc R . P A 1
C35 C 0.1659(10) 0.71753(16) 0.54028(15) 0.056(3) Uani 0.831(2) 1 d G . P A 1
H35 H 0.122208 0.731699 0.521505 0.068 Uiso 0.831(2) 1 calc R . P A 1
C36 C 0.1466(8) 0.72486(12) 0.57690(17) 0.048(2) Uani 0.831(2) 1 d G . P A 1
H36 H 0.089821 0.744030 0.583166 0.058 Uiso 0.831(2) 1 calc R . P A 1
C37 C 0.2105(7) 0.70414(13) 0.60437(13) 0.039(2) Uani 0.831(2) 1 d G . P A 1
C38 C 0.2936(8) 0.67609(12) 0.59520(16) 0.0294(19) Uani 0.831(2) 1 d G . P A 1
H38 H 0.337275 0.661922 0.613975 0.035 Uiso 0.831(2) 1 calc R . P A 1
C33B C 0.307(6) 0.6676(8) 0.5658(12) 0.0308(18) Uani 0.169(2) 1 d D . P A 2
C34B C 0.256(7) 0.6933(10) 0.5430(8) 0.046(2) Uani 0.169(2) 1 d G . P A 2
H34B H 0.281041 0.693332 0.518001 0.056 Uiso 0.169(2) 1 calc R . P A 2
C35B C 0.169(5) 0.7190(9) 0.5569(9) 0.056(3) Uani 0.169(2) 1 d G . P A 2
C36B C 0.132(4) 0.7190(6) 0.5936(10) 0.048(2) Uani 0.169(2) 1 d G . P A 2
H36B H 0.072781 0.736598 0.603054 0.058 Uiso 0.169(2) 1 calc R . P A 2
C37B C 0.183(4) 0.6933(7) 0.6163(8) 0.039(2) Uani 0.169(2) 1 d G . P A 2
H37B H 0.158138 0.693246 0.641328 0.047 Uiso 0.169(2) 1 calc R . P A 2
C38B C 0.270(4) 0.6675(7) 0.6024(11) 0.0294(19) Uani 0.169(2) 1 d G . P A 2
H38B H 0.304947 0.649937 0.617939 0.035 Uiso 0.169(2) 1 calc R . P A 2
C39 C 0.6401(7) 0.55554(14) 0.87907(16) 0.0254(13) Uani 1 1 d . . . . .
C40 C 0.6436(8) 0.52795(15) 0.85741(18) 0.0364(15) Uani 1 1 d . . . . .
H40 H 0.586082 0.527217 0.833949 0.044 Uiso 1 1 calc R . . . .
C41 C 0.7332(8) 0.50146(16) 0.8708(2) 0.0411(17) Uani 1 1 d . . . . .
H41 H 0.739021 0.482617 0.855812 0.049 Uiso 1 1 calc R . . . .
C42 C 0.8140(8) 0.50144(16) 0.9050(2) 0.0401(17) Uani 1 1 d . . . . .
H42 H 0.872316 0.482765 0.914045 0.048 Uiso 1 1 calc R . . . .
C43 C 0.8079(7) 0.52933(15) 0.92585(16) 0.0293(14) Uani 1 1 d . . . . .
C44 C 0.7237(7) 0.55659(15) 0.91312(16) 0.0259(13) Uani 1 1 d . . . . .
H44 H 0.723307 0.575821 0.927589 0.031 Uiso 1 1 calc R . . . .
C45 C 0.5184(7) 0.59179(14) 0.83513(15) 0.0235(12) Uani 1 1 d . . . . .
H45 H 0.561624 0.579679 0.815844 0.028 Uiso 1 1 calc R . . . .
C46 C 0.4176(7) 0.62068(14) 0.82820(15) 0.0248(12) Uani 1 1 d . . . . .
C47 C 0.3702(7) 0.63432(15) 0.79429(16) 0.0297(14) Uani 1 1 d . . . . .
H47 H 0.402050 0.624667 0.772222 0.036 Uiso 1 1 calc R . . . .
C48 C 0.2756(8) 0.66230(15) 0.79337(17) 0.0330(14) Uani 1 1 d . . . . .
H48 H 0.241598 0.672033 0.770509 0.040 Uiso 1 1 calc R . . . .
C49 C 0.2308(8) 0.67605(14) 0.82572(16) 0.0305(14) Uani 1 1 d . . . . .
H49 H 0.168558 0.695594 0.825367 0.037 Uiso 1 1 calc R . . . .
C50 C 0.2773(7) 0.66109(14) 0.85837(16) 0.0269(13) Uani 1 1 d . . . . .
C51 C 0.2281(7) 0.66974(15) 0.89483(16) 0.0299(14) Uani 1 1 d . . . . .
H51 H 0.175138 0.689763 0.899443 0.036 Uiso 1 1 calc R . . . .
C52 C 0.2222(8) 0.65549(16) 0.95714(16) 0.0332(15) Uani 1 1 d . . . . .
C53 C 0.2646(9) 0.68541(18) 0.97291(19) 0.0473(18) Uani 1 1 d . . . . .
H53 H 0.319380 0.701457 0.959557 0.057 Uiso 1 1 calc R . . . .
C54 C 0.2243(11) 0.6913(2) 1.0091(2) 0.059(2) Uani 1 1 d . . . . .
H54 H 0.252339 0.711561 1.020393 0.070 Uiso 1 1 calc R . . . .
C55 C 0.1448(10) 0.6681(2) 1.02860(19) 0.054(2) Uani 1 1 d . . . . .
H55 H 0.116509 0.672368 1.052954 0.065 Uiso 1 1 calc R . . . .
C56 C 0.1070(8) 0.63867(19) 1.01206(17) 0.0407(17) Uani 1 1 d . . . . .
C57 C 0.1432(7) 0.63198(16) 0.97639(16) 0.0330(14) Uani 1 1 d . . . . .
H57 H 0.114201 0.611637 0.965362 0.040 Uiso 1 1 calc R . . . .
C58 C 0.1364(7) 0.57050(14) 0.85749(15) 0.0261(13) Uani 1 1 d . . . . .
C59 C 0.1698(8) 0.54577(16) 0.83310(17) 0.0331(14) Uani 1 1 d . . . . .
H59 H 0.240299 0.528360 0.840861 0.040 Uiso 1 1 calc R . . . .
C60 C 0.1003(8) 0.54652(17) 0.79746(18) 0.0411(17) Uani 1 1 d . . . . .
H60 H 0.123957 0.529602 0.780879 0.049 Uiso 1 1 calc R . . . .
C61 C -0.0024(8) 0.57139(18) 0.78580(17) 0.0400(17) Uani 1 1 d . . . . .
H61 H -0.049087 0.571901 0.761276 0.048 Uiso 1 1 calc R . . . .
C62 C -0.0368(7) 0.59574(16) 0.81040(17) 0.0325(15) Uani 1 1 d . . . . .
C63 C 0.0324(7) 0.59566(15) 0.84588(15) 0.0262(13) Uani 1 1 d . . . . .
H63 H 0.009093 0.612752 0.862279 0.031 Uiso 1 1 calc R . . . .
C64 C 0.2308(7) 0.55012(14) 0.91562(15) 0.0259(13) Uani 1 1 d . . . . .
H64 H 0.172661 0.530337 0.911124 0.031 Uiso 1 1 calc R . . . .
C65 C 0.3336(7) 0.55537(14) 0.94933(16) 0.0252(13) Uani 1 1 d . . . . .
C66 C 0.3434(7) 0.53508(16) 0.97959(17) 0.0340(15) Uani 1 1 d . . . . .
H66 H 0.285723 0.514998 0.979278 0.041 Uiso 1 1 calc R . . . .
C67 C 0.4392(8) 0.54467(18) 1.01038(18) 0.0425(17) Uani 1 1 d . . . . .
H67 H 0.445110 0.531340 1.031699 0.051 Uiso 1 1 calc R . . . .
C68 C 0.5258(8) 0.57328(18) 1.01035(18) 0.0405(17) Uani 1 1 d . . . . .
H68 H 0.590795 0.580068 1.031516 0.049 Uiso 1 1 calc R . . . .
C69 C 0.5162(7) 0.59210(15) 0.97864(16) 0.0297(14) Uani 1 1 d . . . . .
C70 C 0.6116(8) 0.62151(16) 0.97264(18) 0.0360(15) Uani 1 1 d . . . . .
H70 H 0.679620 0.630835 0.991977 0.043 Uiso 1 1 calc R . . . .
C71 C 0.683(3) 0.6644(4) 0.9396(5) 0.029(3) Uani 0.485(2) 1 d . . P B 1
C72 C 0.7075(19) 0.6721(4) 0.9033(4) 0.033(3) Uani 0.485(2) 1 d G . P B 1
H72 H 0.667384 0.658044 0.884079 0.040 Uiso 0.485(2) 1 calc R . P B 1
C73 C 0.790(2) 0.7005(4) 0.8951(3) 0.056(4) Uani 0.485(2) 1 d G . P B 1
C74 C 0.849(2) 0.7211(4) 0.9232(5) 0.058(5) Uani 0.485(2) 1 d G . P B 1
H74 H 0.905672 0.740449 0.917587 0.069 Uiso 0.485(2) 1 calc R . P B 1
C75 C 0.825(3) 0.7133(6) 0.9595(4) 0.067(6) Uani 0.485(2) 1 d G . P B 1
H75 H 0.865131 0.727386 0.978694 0.081 Uiso 0.485(2) 1 calc R . P B 1
C76 C 0.742(4) 0.6850(6) 0.9677(3) 0.043(4) Uani 0.485(2) 1 d G . P B 1
H76 H 0.725715 0.679651 0.992494 0.052 Uiso 0.485(2) 1 calc R . P B 1
C71B C 0.696(3) 0.6616(4) 0.9281(4) 0.029(3) Uani 0.515(2) 1 d . . P B 2
C72B C 0.7383(18) 0.6644(3) 0.8920(4) 0.033(3) Uani 0.515(2) 1 d G . P B 2
H72B H 0.705333 0.648212 0.874529 0.040 Uiso 0.515(2) 1 calc R . P B 2
C73B C 0.8290(19) 0.6911(3) 0.8816(3) 0.056(4) Uani 0.515(2) 1 d G . P B 2
H73B H 0.858020 0.693062 0.856944 0.067 Uiso 0.515(2) 1 calc R . P B 2
C74B C 0.877(2) 0.7148(3) 0.9072(5) 0.058(5) Uani 0.515(2) 1 d G . P B 2
H74B H 0.939185 0.733050 0.900088 0.069 Uiso 0.515(2) 1 calc R . P B 2
C75B C 0.835(2) 0.7120(5) 0.9433(4) 0.067(6) Uani 0.515(2) 1 d G . P B 2
C76B C 0.744(3) 0.6853(5) 0.9537(3) 0.043(4) Uani 0.515(2) 1 d G . P B 2
H76B H 0.714973 0.683337 0.978404 0.052 Uiso 0.515(2) 1 calc R . P B 2
C77 C 0.2565(7) 0.85067(14) 0.67690(16) 0.0243(12) Uani 1 1 d . . . . .
C78 C 0.1765(7) 0.82547(14) 0.69300(17) 0.0303(14) Uani 1 1 d . . . . .
H78 H 0.185018 0.822918 0.718919 0.036 Uiso 1 1 calc R . . . .
C79 C 0.0830(7) 0.80370(15) 0.67101(18) 0.0339(15) Uani 1 1 d . . . . .
H79 H 0.027509 0.786302 0.681993 0.041 Uiso 1 1 calc R . . . .
C80 C 0.0711(8) 0.80735(15) 0.63372(19) 0.0384(16) Uani 1 1 d . . . . .
H80 H 0.007113 0.792571 0.618758 0.046 Uiso 1 1 calc R . . . .
C81 C 0.1513(9) 0.83225(18) 0.61815(17) 0.0429(17) Uani 1 1 d . . . . .
C82 C 0.2460(8) 0.85447(16) 0.63898(16) 0.0351(15) Uani 1 1 d . . . . .
H82 H 0.301700 0.871675 0.627675 0.042 Uiso 1 1 calc R . . . .
C83 C 0.3693(7) 0.90227(13) 0.69203(15) 0.0242(12) Uani 1 1 d . . . . .
H83 H 0.318098 0.910914 0.670018 0.029 Uiso 1 1 calc R . . . .
C84 C 0.4717(7) 0.92278(14) 0.71734(15) 0.0240(12) Uani 1 1 d . . . . .
C85 C 0.4980(7) 0.95620(14) 0.71303(16) 0.0278(13) Uani 1 1 d . . . . .
H85 H 0.449955 0.967633 0.692401 0.033 Uiso 1 1 calc R . . . .
C86 C 0.5957(7) 0.97205(15) 0.73961(17) 0.0322(14) Uani 1 1 d . . . . .
H86 H 0.615905 0.994713 0.737161 0.039 Uiso 1 1 calc R . . . .
C87 C 0.6651(7) 0.95533(14) 0.77001(16) 0.0282(13) Uani 1 1 d . . . . .
H87 H 0.729057 0.966390 0.788788 0.034 Uiso 1 1 calc R . . . .
C88 C 0.6380(7) 0.92212(14) 0.77200(15) 0.0235(12) Uani 1 1 d . . . . .
C89 C 0.7137(7) 0.90016(14) 0.79967(15) 0.0250(13) Uani 1 1 d . . . . .
H89 H 0.772866 0.908279 0.821020 0.030 Uiso 1 1 calc R . . . .
C90 C 0.7719(7) 0.84672(14) 0.81930(15) 0.0261(13) Uani 1 1 d . . . . .
C91 C 0.8450(8) 0.81958(15) 0.80508(17) 0.0323(14) Uani 1 1 d . . . . .
H91 H 0.840350 0.816186 0.779293 0.039 Uiso 1 1 calc R . . . .
C92 C 0.9244(8) 0.79754(16) 0.82831(19) 0.0396(16) Uani 1 1 d . . . . .
H92 H 0.976112 0.779132 0.818377 0.048 Uiso 1 1 calc R . . . .
C93 C 0.9302(8) 0.80176(16) 0.86585(19) 0.0390(16) Uani 1 1 d . . . . .
H93 H 0.986428 0.786623 0.881843 0.047 Uiso 1 1 calc R . . . .
C94 C 0.8535(8) 0.82815(17) 0.87950(17) 0.0384(16) Uani 1 1 d . . . . .
C95 C 0.7737(8) 0.85127(15) 0.85711(16) 0.0318(14) Uani 1 1 d . . . . .
H95 H 0.722016 0.869590 0.867239 0.038 Uiso 1 1 calc R . . . .
C96 C 0.7588(7) 0.86697(14) 0.68035(15) 0.0255(13) Uani 1 1 d . . . . .
C97 C 0.7400(8) 0.86555(16) 0.64227(17) 0.0357(15) Uani 1 1 d . . . . .
H97 H 0.679908 0.848347 0.630314 0.043 Uiso 1 1 calc R . . . .
C98 C 0.8110(9) 0.88986(19) 0.62200(18) 0.0471(18) Uani 1 1 d . . . . .
H98 H 0.799801 0.888920 0.595953 0.057 Uiso 1 1 calc R . . . .
C99 C 0.8976(8) 0.91544(17) 0.63891(18) 0.0402(16) Uani 1 1 d . . . . .
H99 H 0.944902 0.931859 0.624651 0.048 Uiso 1 1 calc R . . . .
C100 C 0.9140(7) 0.91661(15) 0.67669(17) 0.0308(14) Uani 1 1 d . . . . .
C101 C 0.8469(7) 0.89229(15) 0.69789(16) 0.0297(14) Uani 1 1 d . . . . .
H101 H 0.861074 0.892997 0.723917 0.036 Uiso 1 1 calc R . . . .
C102 C 0.6690(7) 0.81444(15) 0.69376(17) 0.0307(14) Uani 1 1 d . . . . .
H102 H 0.716255 0.806453 0.672469 0.037 Uiso 1 1 calc R . . . .
C103 C 0.5779(8) 0.79299(15) 0.71714(18) 0.0338(15) Uani 1 1 d . . . . .
C104 C 0.5592(10) 0.75948(17) 0.7121(2) 0.055(2) Uani 1 1 d . . . . .
H104 H 0.601806 0.748915 0.691614 0.066 Uiso 1 1 calc R . . . .
C105 C 0.4785(12) 0.74222(19) 0.7371(3) 0.076(3) Uani 1 1 d . . . . .
H105 H 0.465420 0.719340 0.734299 0.092 Uiso 1 1 calc R . . . .
C106 C 0.4150(11) 0.75795(17) 0.7668(3) 0.063(2) Uani 1 1 d . . . . .
H106 H 0.364329 0.746000 0.785217 0.076 Uiso 1 1 calc R . . . .
C107 C 0.4282(8) 0.79158(16) 0.76869(18) 0.0364(15) Uani 1 1 d . . . . .
C108 C 0.3522(8) 0.81243(15) 0.79495(17) 0.0345(15) Uani 1 1 d . . . . .
H108 H 0.298026 0.803353 0.814764 0.041 Uiso 1 1 calc R . . . .
C109 C 0.2858(7) 0.86441(15) 0.81509(15) 0.0282(13) Uani 1 1 d . . . . .
C110 C 0.2623(8) 0.85640(16) 0.85159(17) 0.0350(15) Uani 1 1 d . . . . .
H110 H 0.298790 0.836020 0.861395 0.042 Uiso 1 1 calc R . . . .
C111 C 0.1854(9) 0.87846(18) 0.87321(18) 0.0440(17) Uani 1 1 d . . . . .
H111 H 0.165199 0.872681 0.897694 0.053 Uiso 1 1 calc R . . . .
C112 C 0.1366(8) 0.90913(17) 0.85983(18) 0.0368(15) Uani 1 1 d . . . . .
H112 H 0.084776 0.924262 0.874933 0.044 Uiso 1 1 calc R . . . .
C113 C 0.1661(8) 0.91682(15) 0.82386(16) 0.0313(14) Uani 1 1 d . . . . .
C114 C 0.2393(7) 0.89490(15) 0.80142(16) 0.0296(14) Uani 1 1 d . . . . .
H114 H 0.257674 0.900596 0.776816 0.035 Uiso 1 1 calc R . . . .
N1 N 0.4679(5) 0.58545(11) 0.61765(12) 0.0222(10) Uani 1 1 d . . . . .
N2 N 0.6358(5) 0.63522(11) 0.63085(12) 0.0209(10) Uani 1 1 d . . . . .
N3 N 0.7390(5) 0.65159(12) 0.57074(13) 0.0264(11) Uani 1 1 d . . . . .
N4 N 0.7892(5) 0.57533(11) 0.59537(12) 0.0233(10) Uani 1 1 d . . . . .
N5 N 0.5769(5) 0.58815(12) 0.54116(12) 0.0245(11) Uani 1 1 d . . . . .
N6 N 0.3983(6) 0.63982(11) 0.55192(13) 0.0278(11) Uani 1 1 d D . . . .
N7 N 0.5449(6) 0.58374(11) 0.86907(13) 0.0257(11) Uani 1 1 d . . . . .
N8 N 0.3701(5) 0.63394(11) 0.85928(12) 0.0231(10) Uani 1 1 d . . . . .
N9 N 0.2610(6) 0.64843(12) 0.92056(13) 0.0294(11) Uani 1 1 d . . . . .
N10 N 0.2229(6) 0.57353(11) 0.89246(13) 0.0245(10) Uani 1 1 d . . . . .
N11 N 0.4200(6) 0.58353(12) 0.94900(13) 0.0260(11) Uani 1 1 d . . . . .
N12 N 0.6011(6) 0.63424(12) 0.94079(16) 0.0357(13) Uani 1 1 d . . . . .
N13 N 0.3518(6) 0.87222(11) 0.70081(12) 0.0243(10) Uani 1 1 d . . . . .
N14 N 0.5423(5) 0.90646(11) 0.74587(12) 0.0218(10) Uani 1 1 d . . . . .
N15 N 0.6972(6) 0.86960(11) 0.79397(12) 0.0244(10) Uani 1 1 d . . . . .
N16 N 0.6822(6) 0.84435(11) 0.70323(13) 0.0251(11) Uani 1 1 d . . . . .
N17 N 0.5122(6) 0.80811(12) 0.74447(13) 0.0290(11) Uani 1 1 d . . . . .
N18 N 0.3603(6) 0.84321(12) 0.79061(13) 0.0274(11) Uani 1 1 d . . . . .
Co1 Co 0.60125(9) 0.61382(2) 0.58578(2) 0.02011(16) Uani 1 1 d . . . . .
Co2 Co 0.40599(9) 0.61056(2) 0.90474(2) 0.02174(17) Uani 1 1 d . . . . .
Co3 Co 0.52310(9) 0.85708(2) 0.74779(2) 0.02127(17) Uani 1 1 d . . . . .
Br1 Br 0.07187(8) 0.54246(2) 0.51242(2) 0.03928(17) Uani 1 1 d . . . . .
Br2 Br 0.98762(9) 0.61227(2) 0.44939(2) 0.0511(2) Uani 1 1 d . . . . .
Br3 Br 1.17266(9) 0.63040(2) 0.69675(2) 0.04774(19) Uani 1 1 d . . . . .
Br4 Br 0.19064(13) 0.71384(2) 0.65381(3) 0.0578(4) Uani 0.831(2) 1 d . . P A 1
Br4B Br 0.1026(9) 0.75391(15) 0.5264(3) 0.109(3) Uani 0.169(2) 1 d . . P A 2
Br5 Br 0.90707(9) 0.53152(2) 0.97412(2) 0.04712(19) Uani 1 1 d . . . . .
Br6 Br -0.00049(9) 0.60609(2) 1.03868(2) 0.0522(2) Uani 1 1 d . . . . .
Br7 Br -0.16934(8) 0.63157(2) 0.79482(2) 0.04683(19) Uani 1 1 d . . . . .
Br8B Br 0.8926(3) 0.74518(5) 0.97736(10) 0.1306(14) Uani 0.515(2) 1 d . . P B 2
Br8 Br 0.8139(2) 0.71157(4) 0.84572(5) 0.0563(6) Uani 0.485(2) 1 d . . P B 1
Br9 Br 0.12896(17) 0.83725(3) 0.56659(2) 0.0985(4) Uani 1 1 d . . . . .
Br10 Br 0.86755(14) 0.83442(3) 0.93106(2) 0.0818(3) Uani 1 1 d . . . . .
Br11 Br 1.02410(8) 0.95157(2) 0.70122(2) 0.04041(17) Uani 1 1 d . . . . .
Br12 Br 0.11228(9) 0.95856(2) 0.80493(2) 0.04338(18) Uani 1 1 d . . . . .
Cl1 Cl 1.26397(18) 0.95928(4) 0.59588(4) 0.0306(3) Uani 1 1 d . . . . .
O1 O 1.1119(6) 0.97674(13) 0.59540(16) 0.0582(14) Uani 1 1 d . . . . .
O2 O 1.3439(5) 0.96768(11) 0.56331(11) 0.0405(11) Uani 1 1 d . . . . .
O3 O 1.2297(7) 0.92523(11) 0.59631(15) 0.0541(14) Uani 1 1 d . . . . .
O4 O 1.3625(7) 0.96859(15) 0.62727(13) 0.0630(16) Uani 1 1 d . . . . .
Cl2 Cl 0.6660(5) 0.75762(12) 0.60467(12) 0.0395(8) Uani 0.729(7) 1 d D . P C 1
O5 O 0.584(2) 0.7877(2) 0.6075(4) 0.070(2) Uani 0.729(7) 1 d D . P C 1
O6 O 0.7760(10) 0.7589(3) 0.5752(2) 0.059(2) Uani 0.729(7) 1 d D . P C 1
O7 O 0.7667(9) 0.75222(17) 0.63773(18) 0.0580(19) Uani 0.729(7) 1 d D . P C 1
O8 O 0.5556(11) 0.7312(2) 0.6003(3) 0.094(4) Uani 0.729(7) 1 d D . P C 1
Cl2B Cl 0.6251(16) 0.7587(4) 0.5966(4) 0.0395(8) Uani 0.271(7) 1 d D . P C 2
O5B O 0.601(5) 0.7905(5) 0.6103(10) 0.070(2) Uani 0.271(7) 1 d D . P C 2
O6B O 0.795(2) 0.7551(9) 0.5891(6) 0.059(2) Uani 0.271(7) 1 d D . P C 2
O7B O 0.530(2) 0.7539(5) 0.5632(4) 0.0580(19) Uani 0.271(7) 1 d D . P C 2
O8B O 0.593(3) 0.7352(6) 0.6231(6) 0.094(4) Uani 0.271(7) 1 d D . P C 2
Cl3 Cl 0.9994(15) 0.7347(3) 0.7451(3) 0.057(3) Uani 0.543(12) 1 d D . P D 1
O9 O 0.8922(18) 0.7368(3) 0.7132(4) 0.126(8) Uani 0.543(12) 1 d D . P D 1
O10 O 1.0540(14) 0.7672(2) 0.7540(3) 0.055(3) Uani 0.543(12) 1 d D . P D 1
O11 O 0.922(2) 0.7207(4) 0.7750(5) 0.142(10) Uani 0.543(12) 1 d D . P D 1
O12 O 1.1366(15) 0.7153(3) 0.7370(4) 0.077(5) Uani 0.543(12) 1 d D . P D 1
Cl3B Cl 0.9668(16) 0.7312(3) 0.7528(3) 0.050(3) Uani 0.457(12) 1 d D . P D 2
O9B O 1.0497(19) 0.7317(3) 0.7877(3) 0.076(6) Uani 0.457(12) 1 d D . P D 2
O10B O 0.941(2) 0.7639(3) 0.7401(3) 0.067(5) Uani 0.457(12) 1 d D . P D 2
O11B O 0.8113(15) 0.7158(3) 0.7572(5) 0.087(6) Uani 0.457(12) 1 d D . P D 2
O12B O 1.0564(19) 0.7137(4) 0.7280(4) 0.079(6) Uani 0.457(12) 1 d D . P D 2
Cl4 Cl 0.3564(2) 0.75340(4) 0.88486(5) 0.0475(4) Uani 1 1 d . . . E 2
O13 O 0.2505(9) 0.75049(15) 0.85219(18) 0.083(2) Uani 1 1 d . . . E 2
O14 O 0.4521(8) 0.72633(16) 0.8900(3) 0.121(3) Uani 1 1 d . . . E 2
O15 O 0.2391(10) 0.75411(16) 0.91368(18) 0.091(2) Uani 1 1 d . . . E 2
O16 O 0.4381(8) 0.78359(13) 0.88431(18) 0.0763(18) Uani 1 1 d . . . E 2
Cl5 Cl -0.1976(16) 0.4532(3) 0.6084(3) 0.0324(6) Uani 0.584(6) 1 d D . P F 1
O17 O -0.2117(16) 0.4751(2) 0.5783(2) 0.075(3) Uani 0.584(6) 1 d D . P F 1
O18 O -0.0320(12) 0.4484(3) 0.6182(4) 0.119(5) Uani 0.584(6) 1 d D . P F 1
O19 O -0.275(2) 0.4230(3) 0.5984(6) 0.056(2) Uani 0.584(6) 1 d D . P F 1
O20 O -0.2731(16) 0.4670(3) 0.6386(3) 0.081(3) Uani 0.584(6) 1 d D . P F 1
Cl5B Cl -0.205(2) 0.4539(5) 0.6066(5) 0.0324(6) Uani 0.416(6) 1 d D . P F 2
O17B O -0.3354(17) 0.4768(3) 0.5997(4) 0.075(3) Uani 0.416(6) 1 d D . P F 2
O18B O -0.0908(19) 0.4594(5) 0.5801(5) 0.119(5) Uani 0.416(6) 1 d D . P F 2
O19B O -0.271(3) 0.4217(4) 0.6025(8) 0.056(2) Uani 0.416(6) 1 d D . P F 2
O20B O -0.132(2) 0.4577(4) 0.6425(3) 0.081(3) Uani 0.416(6) 1 d D . P F 2
Cl6 Cl -0.46581(19) 0.54006(4) 0.74201(4) 0.0343(4) Uani 1 1 d . . . . .
O21 O -0.4055(10) 0.53062(17) 0.70866(16) 0.099(3) Uani 1 1 d . . . . .
O22 O -0.5943(7) 0.51909(15) 0.7513(2) 0.098(3) Uani 1 1 d . . . . .
O23 O -0.3418(7) 0.53785(15) 0.77031(16) 0.0689(17) Uani 1 1 d . . . . .
O24 O -0.5281(6) 0.57277(11) 0.74018(14) 0.0522(13) Uani 1 1 d . . . . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
C2 C1 N1 116.4(5) . . ?
C6 C1 C2 120.0(5) . . ?
C6 C1 N1 123.4(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 Br1 117.4(4) . . ?
C4 C3 C2 121.2(6) . . ?
C4 C3 Br1 121.4(5) . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(6) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.7(6) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 118.6(6) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C8 C7 H7 122.2 . . ?
N1 C7 H7 122.2 . . ?
N1 C7 C8 115.6(5) . . ?
C9 C8 C7 129.4(5) . . ?
N2 C8 C7 110.2(5) . . ?
N2 C8 C9 120.4(5) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(6) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(6) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.3(6) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 C13 128.4(6) . . ?
N2 C12 C11 120.6(5) . . ?
N2 C12 C13 110.9(5) . . ?
C12 C13 H13 122.3 . . ?
N3 C13 C12 115.5(5) . . ?
N3 C13 H13 122.3 . . ?
C15 C14 N3 120.6(6) . . ?
C19 C14 C15 120.9(6) . . ?
C19 C14 N3 118.5(5) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.1(6) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(6) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.7(6) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 Br2 119.6(5) . . ?
C19 C18 C17 121.6(6) . . ?
C19 C18 Br2 118.9(5) . . ?
C14 C19 C18 118.2(6) . . ?
C14 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C21 C20 N4 122.0(5) . . ?
C25 C20 C21 120.7(5) . . ?
C25 C20 N4 117.3(5) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.5(6) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.5(6) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118.1(6) . . ?
C24 C23 H23 120.9 . . ?
C23 C24 Br3 120.3(5) . . ?
C25 C24 C23 122.3(6) . . ?
C25 C24 Br3 117.4(5) . . ?
C20 C25 H25 120.6 . . ?
C24 C25 C20 118.8(6) . . ?
C24 C25 H25 120.6 . . ?
C27 C26 H26 121.4 . . ?
N4 C26 H26 121.4 . . ?
N4 C26 C27 117.1(5) . . ?
C28 C27 C26 124.4(6) . . ?
N5 C27 C26 114.6(5) . . ?
N5 C27 C28 121.0(5) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.0(6) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(6) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.3(6) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 C32 124.4(6) . . ?
N5 C31 C30 121.1(6) . . ?
N5 C31 C32 114.3(5) . . ?
C31 C32 H32 120.8 . . ?
N6 C32 C31 118.4(5) . . ?
N6 C32 H32 120.8 . . ?
C34 C33 C38 120.0 . . ?
C34 C33 N6 124.0(5) . . ?
C38 C33 N6 116.0(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 Br4 120.9(3) . . ?
C38 C37 C36 120.0 . . ?
C38 C37 Br4 119.1(3) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C34B C33B C38B 120.0 . . ?
C34B C33B N6 121(3) . . ?
C38B C33B N6 119(3) . . ?
C33B C34B H34B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C34B C35B Br4B 120(2) . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B Br4B 120(2) . . ?
C35B C36B H36B 120.0 . . ?
C35B C36B C37B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C38B C37B C36B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C33B C38B H38B 120.0 . . ?
C37B C38B C33B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C40 C39 N7 123.3(5) . . ?
C44 C39 C40 120.9(5) . . ?
C44 C39 N7 115.8(5) . . ?
C39 C40 H40 120.9 . . ?
C39 C40 C41 118.2(6) . . ?
C41 C40 H40 120.9 . . ?
C40 C41 H41 118.9 . . ?
C42 C41 C40 122.3(6) . . ?
C42 C41 H41 118.9 . . ?
C41 C42 H42 121.0 . . ?
C41 C42 C43 117.9(6) . . ?
C43 C42 H42 121.0 . . ?
C42 C43 C44 121.6(6) . . ?
C42 C43 Br5 121.6(5) . . ?
C44 C43 Br5 116.7(5) . . ?
C39 C44 H44 120.5 . . ?
C43 C44 C39 119.1(6) . . ?
C43 C44 H44 120.5 . . ?
C46 C45 H45 122.2 . . ?
N7 C45 H45 122.2 . . ?
N7 C45 C46 115.7(5) . . ?
C47 C46 C45 127.1(5) . . ?
N8 C46 C45 112.2(5) . . ?
N8 C46 C47 120.7(5) . . ?
C46 C47 H47 120.7 . . ?
C48 C47 C46 118.6(5) . . ?
C48 C47 H47 120.7 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 119.9(5) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.5 . . ?
C50 C49 C48 119.1(6) . . ?
C50 C49 H49 120.5 . . ?
C49 C50 C51 127.3(6) . . ?
N8 C50 C49 121.0(5) . . ?
N8 C50 C51 111.6(5) . . ?
C50 C51 H51 122.0 . . ?
N9 C51 C50 116.1(5) . . ?
N9 C51 H51 122.0 . . ?
C53 C52 N9 120.2(6) . . ?
C57 C52 C53 121.3(6) . . ?
C57 C52 N9 118.5(6) . . ?
C52 C53 H53 120.9 . . ?
C52 C53 C54 118.2(7) . . ?
C54 C53 H53 120.9 . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.1(7) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 H55 120.7 . . ?
C54 C55 C56 118.7(6) . . ?
C56 C55 H55 120.7 . . ?
C55 C56 C57 122.1(7) . . ?
C55 C56 Br6 119.4(5) . . ?
C57 C56 Br6 118.5(6) . . ?
C52 C57 C56 118.6(6) . . ?
C52 C57 H57 120.7 . . ?
C56 C57 H57 120.7 . . ?
C59 C58 N10 122.0(5) . . ?
C63 C58 C59 119.4(5) . . ?
C63 C58 N10 117.9(5) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 119.9(6) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.9(6) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 120.6 . . ?
C60 C61 C62 118.9(6) . . ?
C62 C61 H61 120.6 . . ?
C61 C62 Br7 120.2(5) . . ?
C63 C62 C61 121.2(6) . . ?
C63 C62 Br7 118.4(5) . . ?
C58 C63 H63 120.2 . . ?
C62 C63 C58 119.6(6) . . ?
C62 C63 H63 120.2 . . ?
C65 C64 H64 121.7 . . ?
N10 C64 H64 121.7 . . ?
N10 C64 C65 116.6(5) . . ?
C66 C65 C64 125.8(6) . . ?
N11 C65 C64 113.0(5) . . ?
N11 C65 C66 121.2(6) . . ?
C65 C66 H66 120.7 . . ?
C65 C66 C67 118.5(6) . . ?
C67 C66 H66 120.7 . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.5(6) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 120.8 . . ?
C67 C68 C69 118.4(6) . . ?
C69 C68 H68 120.8 . . ?
C68 C69 C70 125.6(6) . . ?
N11 C69 C68 121.5(6) . . ?
N11 C69 C70 112.7(5) . . ?
C69 C70 H70 120.9 . . ?
N12 C70 C69 118.1(6) . . ?
N12 C70 H70 120.9 . . ?
C72 C71 C76 120.00(6) . . ?
C72 C71 N12 109.2(12) . . ?
C76 C71 N12 130.7(12) . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 Br8 119.5(9) . . ?
C74 C73 C72 120.0 . . ?
C74 C73 Br8 120.5(9) . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 H76 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H76 120.0 . . ?
C72B C71B C76B 120.00(5) . . ?
C72B C71B N12 122.7(10) . . ?
C76B C71B N12 117.3(10) . . ?
C71B C72B H72B 120.0 . . ?
C73B C72B C71B 120.0 . . ?
C73B C72B H72B 120.0 . . ?
C72B C73B H73B 120.0 . . ?
C74B C73B C72B 120.0 . . ?
C74B C73B H73B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C73B C74B C75B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C74B C75B Br8B 119.7(10) . . ?
C76B C75B C74B 120.0 . . ?
C76B C75B Br8B 120.2(10) . . ?
C71B C76B H76B 120.0 . . ?
C75B C76B C71B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
C78 C77 C82 120.7(5) . . ?
C78 C77 N13 117.3(5) . . ?
C82 C77 N13 122.1(5) . . ?
C77 C78 H78 120.2 . . ?
C77 C78 C79 119.6(6) . . ?
C79 C78 H78 120.2 . . ?
C78 C79 H79 119.9 . . ?
C80 C79 C78 120.2(6) . . ?
C80 C79 H79 119.9 . . ?
C79 C80 H80 120.2 . . ?
C81 C80 C79 119.6(6) . . ?
C81 C80 H80 120.2 . . ?
C80 C81 C82 122.1(6) . . ?
C80 C81 Br9 118.7(5) . . ?
C82 C81 Br9 119.1(5) . . ?
C77 C82 C81 117.8(6) . . ?
C77 C82 H82 121.1 . . ?
C81 C82 H82 121.1 . . ?
C84 C83 H83 121.3 . . ?
N13 C83 H83 121.3 . . ?
N13 C83 C84 117.5(5) . . ?
C85 C84 C83 125.2(5) . . ?
N14 C84 C83 113.7(5) . . ?
N14 C84 C85 121.1(5) . . ?
C84 C85 H85 121.0 . . ?
C86 C85 C84 118.0(5) . . ?
C86 C85 H85 121.0 . . ?
C85 C86 H86 119.5 . . ?
C85 C86 C87 121.0(6) . . ?
C87 C86 H86 119.5 . . ?
C86 C87 H87 121.0 . . ?
C88 C87 C86 117.9(5) . . ?
C88 C87 H87 121.0 . . ?
C87 C88 C89 125.6(5) . . ?
N14 C88 C87 121.2(5) . . ?
N14 C88 C89 113.1(5) . . ?
C88 C89 H89 121.4 . . ?
N15 C89 C88 117.2(5) . . ?
N15 C89 H89 121.4 . . ?
C91 C90 C95 120.3(5) . . ?
C91 C90 N15 117.7(5) . . ?
C95 C90 N15 122.0(5) . . ?
C90 C91 H91 120.1 . . ?
C92 C91 C90 119.9(6) . . ?
C92 C91 H91 120.1 . . ?
C91 C92 H92 119.5 . . ?
C91 C92 C93 120.9(6) . . ?
C93 C92 H92 119.5 . . ?
C92 C93 H93 120.8 . . ?
C94 C93 C92 118.5(6) . . ?
C94 C93 H93 120.8 . . ?
C93 C94 C95 122.6(6) . . ?
C93 C94 Br10 118.2(5) . . ?
C95 C94 Br10 119.1(5) . . ?
C90 C95 H95 121.1 . . ?
C94 C95 C90 117.7(6) . . ?
C94 C95 H95 121.1 . . ?
C97 C96 C101 120.6(6) . . ?
C97 C96 N16 122.4(5) . . ?
C101 C96 N16 116.8(5) . . ?
C96 C97 H97 120.7 . . ?
C96 C97 C98 118.6(6) . . ?
C98 C97 H97 120.7 . . ?
C97 C98 H98 119.2 . . ?
C99 C98 C97 121.7(6) . . ?
C99 C98 H98 119.2 . . ?
C98 C99 H99 120.5 . . ?
C100 C99 C98 118.9(6) . . ?
C100 C99 H99 120.5 . . ?
C99 C100 C101 120.9(6) . . ?
C99 C100 Br11 120.8(5) . . ?
C101 C100 Br11 118.2(5) . . ?
C96 C101 C100 119.2(5) . . ?
C96 C101 H101 120.4 . . ?
C100 C101 H101 120.4 . . ?
C103 C102 H102 121.4 . . ?
N16 C102 H102 121.4 . . ?
N16 C102 C103 117.2(5) . . ?
C104 C103 C102 124.8(6) . . ?
N17 C103 C102 114.1(5) . . ?
N17 C103 C104 121.1(6) . . ?
C103 C104 H104 120.7 . . ?
C105 C104 C103 118.5(7) . . ?
C105 C104 H104 120.7 . . ?
C104 C105 H105 119.8 . . ?
C104 C105 C106 120.4(7) . . ?
C106 C105 H105 119.8 . . ?
C105 C106 H106 121.0 . . ?
C107 C106 C105 117.9(7) . . ?
C107 C106 H106 121.0 . . ?
C106 C107 C108 125.6(6) . . ?
N17 C107 C106 120.8(6) . . ?
N17 C107 C108 113.5(6) . . ?
C107 C108 H108 120.9 . . ?
N18 C108 C107 118.2(6) . . ?
N18 C108 H108 120.9 . . ?
C110 C109 N18 123.4(5) . . ?
C114 C109 C110 120.1(6) . . ?
C114 C109 N18 116.5(5) . . ?
C109 C110 H110 120.4 . . ?
C111 C110 C109 119.2(6) . . ?
C111 C110 H110 120.4 . . ?
C110 C111 H111 119.3 . . ?
C110 C111 C112 121.4(6) . . ?
C112 C111 H111 119.3 . . ?
C111 C112 H112 120.9 . . ?
C113 C112 C111 118.1(6) . . ?
C113 C112 H112 120.9 . . ?
C112 C113 Br12 120.1(5) . . ?
C114 C113 C112 121.6(6) . . ?
C114 C113 Br12 118.3(5) . . ?
C109 C114 H114 120.2 . . ?
C113 C114 C109 119.5(6) . . ?
C113 C114 H114 120.2 . . ?
C1 N1 Co1 125.2(3) . . ?
C7 N1 C1 120.3(5) . . ?
C7 N1 Co1 113.9(4) . . ?
C8 N2 C12 120.9(5) . . ?
C8 N2 Co1 119.3(4) . . ?
C12 N2 Co1 119.4(4) . . ?
C13 N3 C14 118.8(5) . . ?
C13 N3 Co1 114.0(4) . . ?
C14 N3 Co1 126.4(4) . . ?
C20 N4 Co1 128.0(4) . . ?
C26 N4 C20 120.0(5) . . ?
C26 N4 Co1 110.2(4) . . ?
C27 N5 C31 119.8(5) . . ?
C27 N5 Co1 119.3(4) . . ?
C31 N5 Co1 120.7(4) . . ?
C32 N6 C33 118.8(5) . . ?
C32 N6 C33B 127(2) . . ?
C32 N6 Co1 109.4(4) . . ?
C33 N6 Co1 131.1(4) . . ?
C33B N6 Co1 123(2) . . ?
C39 N7 Co2 125.2(4) . . ?
C45 N7 C39 120.5(5) . . ?
C45 N7 Co2 113.5(4) . . ?
C46 N8 C50 120.7(5) . . ?
C46 N8 Co2 119.5(4) . . ?
C50 N8 Co2 119.1(4) . . ?
C51 N9 C52 119.5(5) . . ?
C51 N9 Co2 113.6(4) . . ?
C52 N9 Co2 125.9(4) . . ?
C58 N10 Co2 123.0(4) . . ?
C64 N10 C58 121.8(5) . . ?
C64 N10 Co2 112.8(4) . . ?
C65 N11 Co2 119.3(4) . . ?
C69 N11 C65 119.7(5) . . ?
C69 N11 Co2 121.0(4) . . ?
C70 N12 C71 112.7(10) . . ?
C70 N12 C71B 127.0(10) . . ?
C70 N12 Co2 111.3(4) . . ?
C71 N12 Co2 133.7(10) . . ?
C71B N12 Co2 121.7(9) . . ?
C77 N13 Co3 125.8(4) . . ?
C83 N13 C77 120.3(5) . . ?
C83 N13 Co3 112.6(4) . . ?
C84 N14 C88 120.7(5) . . ?
C84 N14 Co3 119.7(4) . . ?
C88 N14 Co3 119.4(4) . . ?
C89 N15 C90 120.3(5) . . ?
C89 N15 Co3 114.3(4) . . ?
C90 N15 Co3 124.9(4) . . ?
C96 N16 Co3 125.6(4) . . ?
C102 N16 C96 120.0(5) . . ?
C102 N16 Co3 112.5(4) . . ?
C103 N17 C107 121.0(5) . . ?
C103 N17 Co3 119.7(4) . . ?
C107 N17 Co3 119.2(4) . . ?
C108 N18 C109 120.2(5) . . ?
C108 N18 Co3 112.6(4) . . ?
C109 N18 Co3 126.8(4) . . ?
N1 Co1 N4 84.02(18) . . ?
N1 Co1 N6 100.34(18) . . ?
N2 Co1 N1 79.60(19) . . ?
N2 Co1 N3 79.9(2) . . ?
N2 Co1 N4 97.67(18) . . ?
N2 Co1 N5 174.5(2) . . ?
N2 Co1 N6 108.67(18) . . ?
N3 Co1 N1 159.31(19) . . ?
N3 Co1 N4 101.23(18) . . ?
N3 Co1 N6 83.88(18) . . ?
N4 Co1 N6 153.67(17) . . ?
N5 Co1 N1 98.15(19) . . ?
N5 Co1 N3 102.52(19) . . ?
N5 Co1 N4 77.09(19) . . ?
N5 Co1 N6 76.58(19) . . ?
N7 Co2 N10 84.31(18) . . ?
N7 Co2 N12 101.4(2) . . ?
N8 Co2 N7 77.52(19) . . ?
N8 Co2 N9 78.94(19) . . ?
N8 Co2 N10 96.22(19) . . ?
N8 Co2 N11 173.1(2) . . ?
N8 Co2 N12 110.8(2) . . ?
N9 Co2 N7 156.35(19) . . ?
N9 Co2 N10 100.54(19) . . ?
N9 Co2 N12 84.82(19) . . ?
N10 Co2 N12 153.01(19) . . ?
N11 Co2 N7 102.19(19) . . ?
N11 Co2 N9 101.45(19) . . ?
N11 Co2 N10 76.94(19) . . ?
N11 Co2 N12 76.1(2) . . ?
N14 Co3 N13 75.06(17) . . ?
N14 Co3 N15 75.26(17) . . ?
N14 Co3 N16 99.15(18) . . ?
N14 Co3 N18 109.55(18) . . ?
N15 Co3 N13 150.29(18) . . ?
N15 Co3 N16 103.59(18) . . ?
N15 Co3 N18 84.75(18) . . ?
N16 Co3 N13 82.67(17) . . ?
N17 Co3 N13 102.03(18) . . ?
N17 Co3 N14 174.1(2) . . ?
N17 Co3 N15 107.67(18) . . ?
N17 Co3 N16 75.32(19) . . ?
N17 Co3 N18 76.0(2) . . ?
N18 Co3 N13 103.78(17) . . ?
N18 Co3 N16 151.29(18) . . ?
O1 Cl1 O2 108.3(3) . . ?
O3 Cl1 O1 108.5(3) . . ?
O3 Cl1 O2 110.2(3) . . ?
O4 Cl1 O1 108.9(4) . . ?
O4 Cl1 O2 109.8(3) . . ?
O4 Cl1 O3 111.0(3) . . ?
O5 Cl2 O6 110.1(7) . . ?
O5 Cl2 O7 108.9(7) . . ?
O5 Cl2 O8 112.1(7) . . ?
O7 Cl2 O6 106.2(5) . . ?
O8 Cl2 O6 111.7(7) . . ?
O8 Cl2 O7 107.6(6) . . ?
O5B Cl2B O6B 108.7(15) . . ?
O7B Cl2B O5B 110.5(14) . . ?
O7B Cl2B O6B 107.8(13) . . ?
O8B Cl2B O5B 110.6(16) . . ?
O8B Cl2B O6B 106.8(13) . . ?
O8B Cl2B O7B 112.3(13) . . ?
O9 Cl3 O10 107.1(10) . . ?
O9 Cl3 O11 112.0(13) . . ?
O9 Cl3 O12 108.5(11) . . ?
O11 Cl3 O10 110.5(11) . . ?
O11 Cl3 O12 109.6(12) . . ?
O12 Cl3 O10 109.1(10) . . ?
O9B Cl3B O10B 109.4(10) . . ?
O9B Cl3B O11B 106.5(12) . . ?
O10B Cl3B O11B 109.4(10) . . ?
O12B Cl3B O9B 110.6(11) . . ?
O12B Cl3B O10B 110.0(12) . . ?
O12B Cl3B O11B 110.8(11) . . ?
O13 Cl4 O15 102.0(5) . . ?
O14 Cl4 O13 110.9(5) . . ?
O14 Cl4 O15 108.3(5) . . ?
O14 Cl4 O16 116.6(4) . . ?
O16 Cl4 O13 108.9(4) . . ?
O16 Cl4 O15 109.1(4) . . ?
O17 Cl5 O19 110.0(11) . . ?
O17 Cl5 O20 109.4(10) . . ?
O18 Cl5 O17 108.4(11) . . ?
O18 Cl5 O19 110.7(11) . . ?
O18 Cl5 O20 108.8(11) . . ?
O20 Cl5 O19 109.5(11) . . ?
O18B Cl5B O17B 107.3(13) . . ?
O18B Cl5B O19B 109.7(15) . . ?
O18B Cl5B O20B 110.9(14) . . ?
O19B Cl5B O17B 108.7(15) . . ?
O20B Cl5B O17B 110.7(14) . . ?
O20B Cl5B O19B 109.4(14) . . ?
O21 Cl6 O22 110.5(5) . . ?
O21 Cl6 O23 110.0(4) . . ?
O21 Cl6 O24 111.3(4) . . ?
O22 Cl6 O24 108.1(3) . . ?
O23 Cl6 O22 107.4(4) . . ?
O23 Cl6 O24 109.4(3) . . ?
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
C1 C2 1.387(8) . ?
C1 C6 1.377(8) . ?
C1 N1 1.428(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(8) . ?
C3 C4 1.374(9) . ?
C3 Br1 1.888(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.469(8) . ?
C7 N1 1.281(7) . ?
C8 C9 1.389(8) . ?
C8 N2 1.351(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(8) . ?
C12 C13 1.448(8) . ?
C12 N2 1.358(7) . ?
C13 H13 0.9500 . ?
C13 N3 1.298(7) . ?
C14 C15 1.391(9) . ?
C14 C19 1.384(9) . ?
C14 N3 1.434(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.362(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(10) . ?
C18 C19 1.386(8) . ?
C18 Br2 1.896(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(8) . ?
C20 C25 1.385(8) . ?
C20 N4 1.430(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(9) . ?
C24 C25 1.374(8) . ?
C24 Br3 1.907(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.452(8) . ?
C26 N4 1.285(7) . ?
C27 C28 1.398(8) . ?
C27 N5 1.341(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.370(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(8) . ?
C31 C32 1.449(9) . ?
C31 N5 1.350(7) . ?
C32 H32 0.9500 . ?
C32 N6 1.286(7) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C33 N6 1.408(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C37 Br4 1.866(5) . ?
C38 H38 0.9500 . ?
C33B C34B 1.3900 . ?
C33B C38B 1.3900 . ?
C33B N6 1.472(17) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.3900 . ?
C35B C36B 1.3900 . ?
C35B Br4B 1.87(3) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.3900 . ?
C37B H37B 0.9500 . ?
C37B C38B 1.3900 . ?
C38B H38B 0.9500 . ?
C39 C40 1.383(8) . ?
C39 C44 1.379(8) . ?
C39 N7 1.430(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(9) . ?
C43 C44 1.378(8) . ?
C43 Br5 1.893(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.457(8) . ?
C45 N7 1.287(7) . ?
C46 C47 1.390(8) . ?
C46 N8 1.340(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.381(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.372(8) . ?
C50 C51 1.460(8) . ?
C50 N8 1.348(7) . ?
C51 H51 0.9500 . ?
C51 N9 1.298(7) . ?
C52 C53 1.390(9) . ?
C52 C57 1.381(9) . ?
C52 N9 1.424(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.406(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.377(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.377(10) . ?
C56 C57 1.382(8) . ?
C56 Br6 1.904(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.390(8) . ?
C58 C63 1.387(8) . ?
C58 N10 1.423(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.372(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.385(9) . ?
C62 C63 1.379(8) . ?
C62 Br7 1.893(6) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.460(8) . ?
C64 N10 1.278(7) . ?
C65 C66 1.381(8) . ?
C65 N11 1.356(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.384(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.372(10) . ?
C68 H68 0.9500 . ?
C68 C69 1.390(9) . ?
C69 C70 1.463(9) . ?
C69 N11 1.342(7) . ?
C70 H70 0.9500 . ?
C70 N12 1.273(8) . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C71 N12 1.411(16) . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C73 Br8 1.882(13) . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 H76 0.9500 . ?
C71B C72B 1.3900 . ?
C71B C76B 1.3900 . ?
C71B N12 1.457(14) . ?
C72B H72B 0.9500 . ?
C72B C73B 1.3900 . ?
C73B H73B 0.9500 . ?
C73B C74B 1.3900 . ?
C74B H74B 0.9500 . ?
C74B C75B 1.3900 . ?
C75B C76B 1.3900 . ?
C75B Br8B 1.884(11) . ?
C76B H76B 0.9500 . ?
C77 C78 1.377(8) . ?
C77 C82 1.390(8) . ?
C77 N13 1.436(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.395(8) . ?
C79 H79 0.9500 . ?
C79 C80 1.367(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.360(10) . ?
C81 C82 1.390(9) . ?
C81 Br9 1.890(6) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C83 C84 1.470(8) . ?
C83 N13 1.285(7) . ?
C84 C85 1.399(8) . ?
C84 N14 1.337(7) . ?
C85 H85 0.9500 . ?
C85 C86 1.379(8) . ?
C86 H86 0.9500 . ?
C86 C87 1.393(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.383(8) . ?
C88 C89 1.461(8) . ?
C88 N14 1.356(7) . ?
C89 H89 0.9500 . ?
C89 N15 1.277(7) . ?
C90 C91 1.382(8) . ?
C90 C95 1.392(8) . ?
C90 N15 1.427(7) . ?
C91 H91 0.9500 . ?
C91 C92 1.374(9) . ?
C92 H92 0.9500 . ?
C92 C93 1.379(9) . ?
C93 H93 0.9500 . ?
C93 C94 1.363(9) . ?
C94 C95 1.387(8) . ?
C94 Br10 1.896(6) . ?
C95 H95 0.9500 . ?
C96 C97 1.390(8) . ?
C96 C101 1.396(8) . ?
C96 N16 1.423(7) . ?
C97 H97 0.9500 . ?
C97 C98 1.393(9) . ?
C98 H98 0.9500 . ?
C98 C99 1.389(10) . ?
C99 H99 0.9500 . ?
C99 C100 1.378(9) . ?
C100 C101 1.398(9) . ?
C100 Br11 1.888(6) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C102 C103 1.465(9) . ?
C102 N16 1.278(7) . ?
C103 C104 1.395(9) . ?
C103 N17 1.321(8) . ?
C104 H104 0.9500 . ?
C104 C105 1.363(11) . ?
C105 H105 0.9500 . ?
C105 C106 1.393(11) . ?
C106 H106 0.9500 . ?
C106 C107 1.385(9) . ?
C107 C108 1.456(9) . ?
C107 N17 1.341(8) . ?
C108 H108 0.9500 . ?
C108 N18 1.275(8) . ?
C109 C110 1.398(8) . ?
C109 C114 1.391(8) . ?
C109 N18 1.415(7) . ?
C110 H110 0.9500 . ?
C110 C111 1.381(9) . ?
C111 H111 0.9500 . ?
C111 C112 1.399(10) . ?
C112 H112 0.9500 . ?
C112 C113 1.388(9) . ?
C113 C114 1.381(8) . ?
C113 Br12 1.888(6) . ?
C114 H114 0.9500 . ?
N1 Co1 2.019(5) . ?
N2 Co1 1.870(4) . ?
N3 Co1 2.016(5) . ?
N4 Co1 2.218(5) . ?
N5 Co1 1.939(5) . ?
N6 Co1 2.271(5) . ?
N7 Co2 2.098(5) . ?
N8 Co2 1.922(5) . ?
N9 Co2 2.063(5) . ?
N10 Co2 2.161(5) . ?
N11 Co2 1.957(5) . ?
N12 Co2 2.225(5) . ?
N13 Co3 2.230(5) . ?
N14 Co3 2.034(5) . ?
N15 Co3 2.195(4) . ?
N16 Co3 2.215(5) . ?
N17 Co3 2.015(5) . ?
N18 Co3 2.198(5) . ?
Cl1 O1 1.437(5) . ?
Cl1 O2 1.438(4) . ?
Cl1 O3 1.426(5) . ?
Cl1 O4 1.409(5) . ?
Cl2 O5 1.409(9) . ?
Cl2 O6 1.450(8) . ?
Cl2 O7 1.433(7) . ?
Cl2 O8 1.415(8) . ?
Cl2B O5B 1.417(16) . ?
Cl2B O6B 1.445(16) . ?
Cl2B O7B 1.414(14) . ?
Cl2B O8B 1.405(16) . ?
Cl3 O9 1.415(13) . ?
Cl3 O10 1.436(12) . ?
Cl3 O11 1.418(12) . ?
Cl3 O12 1.425(13) . ?
Cl3B O9B 1.402(13) . ?
Cl3B O10B 1.431(13) . ?
Cl3B O11B 1.441(14) . ?
Cl3B O12B 1.400(12) . ?
Cl4 O13 1.432(6) . ?
Cl4 O14 1.366(6) . ?
Cl4 O15 1.473(7) . ?
Cl4 O16 1.409(6) . ?
Cl5 O17 1.417(13) . ?
Cl5 O18 1.395(13) . ?
Cl5 O19 1.426(12) . ?
Cl5 O20 1.419(13) . ?
Cl5B O17B 1.430(16) . ?
Cl5B O18B 1.412(16) . ?
Cl5B O19B 1.428(15) . ?
Cl5B O20B 1.414(16) . ?
Cl6 O21 1.400(6) . ?
Cl6 O22 1.419(6) . ?
Cl6 O23 1.403(5) . ?
Cl6 O24 1.436(5) . ?
