#------------------------------------------------------------------------------
#$Date: 2026-04-15 00:02:38 +0200 (Wed 15 de Apr de 2026) $
#$Revision: 305537 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/57/7135734.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_7135734
loop_
_publ_author_name
'Razieh, Azaria C.'
'Redshaw, Carl'
'Sample, Harry C.'
'Hobson, Emily B.'
'Prior, Timothy J.'
'Mueller, Anja'
_publ_section_title
;
 Copper and manganese diazacalix[4]arene complexes: structural and
 cytotoxicity studies and use in ring opening polymerization of
 ε-caprolactone and δ-valerolactone
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D6CC00888G
_journal_year                    2026
_chemical_formula_moiety
;
4(C54 H53 Br2 Co N5 O2 Zn), 13(C2 H3 N) 
;
_chemical_formula_sum            'C242 H251 Br8 Co4 N33 O8 Zn4'
_chemical_formula_weight         4886.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1zdlvt
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-06-05 deposited with the CCDC.	2026-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.5260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   22.6868(2)
_cell_length_b                   12.62670(10)
_cell_length_c                   20.6141(2)
_cell_measurement_reflns_used    27638
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2830
_cell_measurement_theta_min      2.6030
_cell_volume                     5741.32(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65868
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.405
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.029
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
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            'clear dark orange'
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       block
_exptl_crystal_F_000             2506
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.475
_exptl_crystal_size_min          0.299
_refine_diff_density_max         1.436
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         13099
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0466
_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)+(0.0623P)²+9.8975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10913
_reflns_number_total             13099
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6cc00888g2.cif
_cod_data_source_block           5tBu
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7135734
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.416
_shelx_estimated_absorpt_t_max   0.566
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.80154(13) 0.5688(2) 0.77034(14) 0.0180(6) Uani 1 1 d . . . . .
C2 C 0.85433(13) 0.5589(2) 0.82337(14) 0.0179(6) Uani 1 1 d . . . . .
C3 C 0.91088(13) 0.5411(2) 0.80867(15) 0.0197(6) Uani 1 1 d . . . . .
H3 H 0.945496 0.536074 0.844829 0.024 Uiso 1 1 calc R U . . .
C4 C 0.91918(14) 0.5304(2) 0.74429(15) 0.0204(6) Uani 1 1 d . . . . .
C5 C 0.86710(14) 0.5368(2) 0.69339(15) 0.0209(6) Uani 1 1 d . . . . .
H5 H 0.870620 0.525647 0.648878 0.025 Uiso 1 1 calc R U . . .
C6 C 0.80984(14) 0.5585(2) 0.70402(14) 0.0185(6) Uani 1 1 d . . . . .
C7 C 0.98212(14) 0.5062(2) 0.73247(15) 0.0229(6) Uani 1 1 d . . . . .
C8 C 0.98340(19) 0.5163(4) 0.6585(2) 0.0525(12) Uani 1 1 d . . . . .
H8A H 0.953529 0.467954 0.631844 0.079 Uiso 1 1 calc R U . . .
H8B H 0.973573 0.589285 0.643608 0.079 Uiso 1 1 calc R U . . .
H8C H 1.023927 0.498234 0.652909 0.079 Uiso 1 1 calc R U . . .
C9 C 0.99953(18) 0.3925(3) 0.7543(2) 0.0392(9) Uani 1 1 d . . . . .
H9A H 0.969261 0.343637 0.728797 0.059 Uiso 1 1 calc R U . . .
H9B H 1.039387 0.376124 0.746140 0.059 Uiso 1 1 calc R U . . .
H9C H 1.001091 0.384975 0.801996 0.059 Uiso 1 1 calc R U . . .
C10 C 1.02901(18) 0.5824(3) 0.7720(3) 0.0522(11) Uani 1 1 d . . . . .
H10A H 1.017745 0.655222 0.757881 0.078 Uiso 1 1 calc R U . . .
H10B H 1.030594 0.574958 0.819676 0.078 Uiso 1 1 calc R U . . .
H10C H 1.068891 0.566107 0.763819 0.078 Uiso 1 1 calc R U . . .
C11 C 0.85451(14) 0.5635(2) 0.89371(14) 0.0196(6) Uani 1 1 d . . . . .
H11 H 0.892714 0.554100 0.924044 0.023 Uiso 1 1 calc R U . . .
C12 C 0.81921(14) 0.5677(2) 0.99163(14) 0.0219(6) Uani 1 1 d . . . . .
C13 C 0.83064(15) 0.4671(3) 1.01854(16) 0.0261(7) Uani 1 1 d . . . . .
H13 H 0.833687 0.408683 0.990439 0.031 Uiso 1 1 calc R U . . .
C14 C 0.83763(15) 0.4517(3) 1.08680(16) 0.0298(7) Uani 1 1 d . . . . .
H14 H 0.846992 0.383443 1.105808 0.036 Uiso 1 1 calc R U . . .
C15 C 0.83078(16) 0.5371(3) 1.12679(16) 0.0315(7) Uani 1 1 d . . . . .
H15 H 0.833777 0.526801 1.173103 0.038 Uiso 1 1 calc R U . . .
C16 C 0.81966(15) 0.6367(3) 1.09947(16) 0.0297(7) Uani 1 1 d . . . . .
H16 H 0.815528 0.694417 1.127650 0.036 Uiso 1 1 calc R U . . .
C17 C 0.81427(14) 0.6554(3) 1.03141(15) 0.0247(6) Uani 1 1 d . . . . .
C18 C 0.80900(15) 0.7676(2) 1.00508(16) 0.0254(6) Uani 1 1 d . . . . .
H18A H 0.776990 0.805440 1.021284 0.030 Uiso 1 1 calc R U . . .
H18B H 0.797130 0.766366 0.955720 0.030 Uiso 1 1 calc R U . . .
C19 C 0.86963(15) 0.8271(3) 1.02813(16) 0.0269(7) Uani 1 1 d . . . . .
H19A H 0.864100 0.901269 1.012310 0.032 Uiso 1 1 calc R U . . .
H19B H 0.880969 0.828472 1.077511 0.032 Uiso 1 1 calc R U . . .
C20 C 0.92079(15) 0.7779(2) 1.00301(16) 0.0255(6) Uani 1 1 d . . . . .
C21 C 0.95970(16) 0.7042(3) 1.04145(17) 0.0309(7) Uani 1 1 d . . . . .
H21 H 0.954618 0.686535 1.084604 0.037 Uiso 1 1 calc R U . . .
C22 C 1.00566(17) 0.6561(3) 1.01797(18) 0.0366(8) Uani 1 1 d . . . . .
H22 H 1.031962 0.606744 1.045157 0.044 Uiso 1 1 calc R U . . .
C23 C 1.01312(16) 0.6803(3) 0.95466(18) 0.0347(8) Uani 1 1 d . . . . .
H23 H 1.044618 0.647642 0.938525 0.042 Uiso 1 1 calc R U . . .
C24 C 0.97453(16) 0.7523(3) 0.91497(17) 0.0292(7) Uani 1 1 d . . . . .
H24 H 0.979391 0.768130 0.871469 0.035 Uiso 1 1 calc R U . . .
C25 C 0.92864(15) 0.8014(2) 0.93868(16) 0.0252(6) Uani 1 1 d . . . . .
C26 C 0.85893(13) 0.8559(2) 0.84336(15) 0.0218(6) Uani 1 1 d . . . . .
H26 H 0.863191 0.787323 0.826107 0.026 Uiso 1 1 calc R U . . .
C27 C 0.76474(13) 0.8873(2) 0.75713(14) 0.0183(6) Uani 1 1 d . . . . .
C28 C 0.81610(14) 0.9303(2) 0.80287(14) 0.0198(6) Uani 1 1 d . . . . .
C29 C 0.82199(14) 1.0393(2) 0.81224(14) 0.0207(6) Uani 1 1 d . . . . .
H29 H 0.857068 1.065874 0.842456 0.025 Uiso 1 1 calc R U . . .
C30 C 0.77820(14) 1.1116(2) 0.77886(14) 0.0208(6) Uani 1 1 d . . . . .
C31 C 0.72612(14) 1.0685(2) 0.73921(15) 0.0211(6) Uani 1 1 d . . . . .
H31 H 0.694560 1.115070 0.718024 0.025 Uiso 1 1 calc R U . . .
C32 C 0.71761(14) 0.9586(2) 0.72871(14) 0.0201(6) Uani 1 1 d . . . . .
C33 C 0.78868(15) 1.2316(2) 0.78805(16) 0.0243(6) Uani 1 1 d . . . . .
C34 C 0.73348(16) 1.2951(2) 0.75078(18) 0.0309(7) Uani 1 1 d . . . . .
H34A H 0.724610 1.277195 0.703220 0.046 Uiso 1 1 calc R U . . .
H34B H 0.698366 1.277617 0.768840 0.046 Uiso 1 1 calc R U . . .
H34C H 0.742171 1.370980 0.756462 0.046 Uiso 1 1 calc R U . . .
C35 C 0.80154(18) 1.2610(3) 0.86221(18) 0.0343(8) Uani 1 1 d . . . . .
H35A H 0.836764 1.221095 0.886814 0.051 Uiso 1 1 calc R U . . .
H35B H 0.809946 1.337080 0.867413 0.051 Uiso 1 1 calc R U . . .
H35C H 0.766142 1.243716 0.879791 0.051 Uiso 1 1 calc R U . . .
C36 C 0.84345(18) 1.2626(3) 0.7604(2) 0.0378(9) Uani 1 1 d . . . . .
H36A H 0.879135 1.222577 0.783742 0.057 Uiso 1 1 calc R U . . .
H36B H 0.834891 1.246358 0.712575 0.057 Uiso 1 1 calc R U . . .
H36C H 0.851300 1.338586 0.767070 0.057 Uiso 1 1 calc R U . . .
C37 C 0.65855(14) 0.9249(2) 0.69157(15) 0.0215(6) Uani 1 1 d . . . . .
H37 H 0.631040 0.979083 0.672036 0.026 Uiso 1 1 calc R U . . .
C38 C 0.57750(14) 0.8160(2) 0.64580(16) 0.0241(6) Uani 1 1 d . . . . .
C39 C 0.53510(15) 0.7842(2) 0.68119(18) 0.0284(7) Uani 1 1 d . . . . .
H39 H 0.547296 0.773113 0.728001 0.034 Uiso 1 1 calc R U . . .
C40 C 0.47491(16) 0.7688(3) 0.6478(2) 0.0369(8) Uani 1 1 d . . . . .
H40 H 0.445974 0.746464 0.671622 0.044 Uiso 1 1 calc R U . . .
C41 C 0.45756(17) 0.7862(3) 0.5802(2) 0.0437(10) Uani 1 1 d . . . . .
H41 H 0.416434 0.776376 0.557293 0.052 Uiso 1 1 calc R U . . .
C42 C 0.49998(17) 0.8179(3) 0.54509(19) 0.0415(9) Uani 1 1 d . . . . .
H42 H 0.487201 0.830058 0.498425 0.050 Uiso 1 1 calc R U . . .
C43 C 0.56091(15) 0.8324(3) 0.57691(16) 0.0291(7) Uani 1 1 d . . . . .
C44 C 0.60672(17) 0.8600(3) 0.53672(16) 0.0320(7) Uani 1 1 d . . . . .
H44A H 0.624943 0.929524 0.551953 0.038 Uiso 1 1 calc R U . . .
H44B H 0.585191 0.867423 0.489282 0.038 Uiso 1 1 calc R U . . .
C45 C 0.65809(15) 0.7783(3) 0.54166(15) 0.0257(6) Uani 1 1 d . . . . .
H45A H 0.679547 0.792743 0.505938 0.031 Uiso 1 1 calc R U . . .
H45B H 0.687589 0.787360 0.585014 0.031 Uiso 1 1 calc R U . . .
C46 C 0.63637(14) 0.6652(3) 0.53570(15) 0.0241(6) Uani 1 1 d . . . . .
C47 C 0.58938(15) 0.6330(3) 0.48198(16) 0.0292(7) Uani 1 1 d . . . . .
H47 H 0.572038 0.683574 0.448900 0.035 Uiso 1 1 calc R U . . .
C48 C 0.56749(15) 0.5306(3) 0.47551(16) 0.0307(7) Uani 1 1 d . . . . .
H48 H 0.535104 0.512152 0.438966 0.037 Uiso 1 1 calc R U . . .
C49 C 0.59265(16) 0.4548(3) 0.52217(17) 0.0309(7) Uani 1 1 d . . . . .
H49 H 0.577433 0.384463 0.518186 0.037 Uiso 1 1 calc R U . . .
C50 C 0.64029(15) 0.4825(3) 0.57484(16) 0.0257(6) Uani 1 1 d . . . . .
H50 H 0.658534 0.430321 0.606379 0.031 Uiso 1 1 calc R U . . .
C51 C 0.66177(14) 0.5870(2) 0.58190(14) 0.0204(6) Uani 1 1 d . . . . .
C52 C 0.75923(14) 0.5607(2) 0.64556(14) 0.0191(6) Uani 1 1 d . . . . .
H52 H 0.763871 0.521444 0.607754 0.023 Uiso 1 1 calc R U . . .
N5 N 0.61899(12) 0.5898(2) 0.71692(12) 0.0232(5) Uani 1 1 d . . . . .
C53 C 0.58960(15) 0.5169(3) 0.71310(16) 0.0278(7) Uani 1 1 d . . . . .
C54 C 0.5518(2) 0.4227(3) 0.7072(2) 0.0465(10) Uani 1 1 d . . . . .
H54A H 0.509025 0.443514 0.697200 0.070 Uiso 1 1 calc R U . . .
H54B H 0.561713 0.383226 0.749295 0.070 Uiso 1 1 calc R U . . .
H54C H 0.559252 0.377832 0.671144 0.070 Uiso 1 1 calc R U . . .
N6A N 0.7793(3) 0.3333(5) 0.5544(3) 0.0653(9) Uiso 0.75 1 d D U P A 1
C55A C 0.7424(4) 0.2636(6) 0.5566(4) 0.0653(9) Uiso 0.75 1 d D U P A 1
C56A C 0.7030(4) 0.1828(6) 0.5619(4) 0.0653(9) Uiso 0.75 1 d D U P A 1
H56A H 0.722961 0.133512 0.596913 0.098 Uiso 0.75 1 calc R U P A 1
H56B H 0.691293 0.145138 0.519278 0.098 Uiso 0.75 1 calc R U P A 1
H56C H 0.666791 0.212343 0.573345 0.098 Uiso 0.75 1 calc R U P A 1
C55B C 0.7139(10) 0.2219(16) 0.5516(12) 0.0653(9) Uiso 0.25 1 d D U P B 2
N6B N 0.6862(8) 0.1470(14) 0.5631(10) 0.0653(9) Uiso 0.25 1 d D U P B 2
C56B C 0.7542(10) 0.3075(16) 0.5487(13) 0.0653(9) Uiso 0.25 1 d D U P B 2
H56D H 0.734637 0.374604 0.555049 0.098 Uiso 0.25 1 calc R U P B 2
H56E H 0.764545 0.307670 0.505112 0.098 Uiso 0.25 1 calc R U P B 2
H56F H 0.791284 0.298949 0.583966 0.098 Uiso 0.25 1 calc R U P B 2
N7 N 0.5736(2) 1.1943(3) 0.6312(2) 0.0659(11) Uani 1 1 d . . . . .
C57 C 0.5353(2) 1.1420(4) 0.6441(2) 0.0492(10) Uani 1 1 d . . . . .
C58 C 0.4887(2) 1.0769(4) 0.6573(3) 0.0544(11) Uani 1 1 d . . . . .
H58A H 0.451563 1.118686 0.652613 0.082 Uiso 1 1 calc R U . . .
H58B H 0.501092 1.049220 0.702880 0.082 Uiso 1 1 calc R U . . .
H58C H 0.481298 1.017871 0.625608 0.082 Uiso 1 1 calc R U . . .
N8 N 0.5931(2) 1.0342(4) 0.8090(2) 0.0670(12) Uani 1 1 d . . . . .
C59 C 0.6380(2) 1.0289(3) 0.8512(2) 0.0498(10) Uani 1 1 d . . . . .
C60 C 0.6932(2) 1.0242(3) 0.9025(2) 0.0539(12) Uani 1 1 d . . . . .
H60A H 0.726016 0.997158 0.883456 0.081 Uiso 1 1 calc R U . . .
H60B H 0.687604 0.976993 0.938260 0.081 Uiso 1 1 calc R U . . .
H60C H 0.703657 1.095346 0.920565 0.081 Uiso 1 1 calc R U . . .
Br1 Br 0.66848(2) 0.74843(2) 0.85268(2) 0.02530(8) Uani 1 1 d . . . . .
Br2 Br 0.66529(2) 0.44109(3) 0.88948(2) 0.03164(9) Uani 1 1 d . . . . .
N1 N 0.80855(12) 0.57888(19) 0.92005(12) 0.0206(5) Uani 1 1 d . . . . .
N2 N 0.89076(12) 0.8803(2) 0.90114(13) 0.0259(6) Uani 1 1 d . . . . .
N3 N 0.63925(11) 0.82836(19) 0.68215(12) 0.0200(5) Uani 1 1 d . . . . .
N4 N 0.70891(11) 0.61054(18) 0.64019(12) 0.0193(5) Uani 1 1 d . . . . .
O1 O 0.74674(9) 0.58191(15) 0.77974(10) 0.0183(4) Uani 1 1 d . . . . .
O2 O 0.76281(9) 0.78605(15) 0.74410(10) 0.0199(4) Uani 1 1 d . . . . .
Zn1 Zn 0.72231(2) 0.58441(3) 0.86583(2) 0.02121(9) Uani 1 1 d . . . . .
Co1 Co 0.69025(2) 0.69848(3) 0.72103(2) 0.01783(9) Uani 1 1 d . . . . .
C62 C 0.9218(9) 1.0987(17) 0.9925(9) 0.0653(9) Uiso 0.25 1 d D U P . .
H62A H 0.938374 1.155632 0.969702 0.098 Uiso 0.25 1 calc R U P . .
H62B H 0.894861 1.054222 0.959319 0.098 Uiso 0.25 1 calc R U P . .
H62C H 0.955083 1.055500 1.018110 0.098 Uiso 0.25 1 calc R U P . .
C61 C 0.8871(9) 1.1453(17) 1.0383(9) 0.0653(9) Uiso 0.25 1 d D U P . .
N9 N 0.8668(8) 1.1839(14) 1.0807(8) 0.0653(9) Uiso 0.25 1 d D U P . .
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'
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'
Zn Zn 0.2839 1.4301 '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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9CC04494A 2019
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
O1 C1 C2 123.5(2) . . ?
O1 C1 C6 119.6(3) . . ?
C2 C1 C6 116.8(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 C11 115.7(3) . . ?
C1 C2 C11 124.7(3) . . ?
C4 C3 C2 123.8(3) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C5 C4 C3 115.8(3) . . ?
C5 C4 C7 123.5(3) . . ?
C3 C4 C7 120.6(3) . . ?
C4 C5 C6 123.6(3) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 C52 117.2(3) . . ?
C1 C6 C52 122.3(3) . . ?
C10 C7 C9 109.6(3) . . ?
C10 C7 C4 110.4(3) . . ?
C9 C7 C4 109.1(2) . . ?
C10 C7 C8 107.8(3) . . ?
C9 C7 C8 107.9(3) . . ?
C4 C7 C8 112.0(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C2 127.5(3) . . ?
N1 C11 H11 116.2 . . ?
C2 C11 H11 116.2 . . ?
C13 C12 C17 121.6(3) . . ?
C13 C12 N1 117.9(3) . . ?
C17 C12 N1 120.3(3) . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C16 117.0(3) . . ?
C12 C17 C18 122.8(3) . . ?
C16 C17 C18 119.9(3) . . ?
C17 C18 C19 110.8(3) . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 113.3(3) . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C25 118.2(3) . . ?
C21 C20 C19 120.9(3) . . ?
C25 C20 C19 120.8(3) . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 120.3(3) . . ?
C24 C25 N2 121.8(3) . . ?
C20 C25 N2 117.8(3) . . ?
N2 C26 C28 122.1(3) . . ?
N2 C26 H26 118.9 . . ?
C28 C26 H26 118.9 . . ?
O2 C27 C32 123.5(3) . . ?
O2 C27 C28 119.5(3) . . ?
C32 C27 C28 117.0(3) . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 C26 121.7(3) . . ?
C27 C28 C26 117.7(3) . . ?
C28 C29 C30 122.7(3) . . ?
C28 C29 H29 118.6 . . ?
C30 C29 H29 118.6 . . ?
C31 C30 C29 116.3(3) . . ?
C31 C30 C33 123.1(3) . . ?
C29 C30 C33 120.6(3) . . ?
C30 C31 C32 123.0(3) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C31 C32 C27 119.9(3) . . ?
C31 C32 C37 116.6(3) . . ?
C27 C32 C37 123.4(3) . . ?
C34 C33 C35 108.4(3) . . ?
C34 C33 C36 108.5(3) . . ?
C35 C33 C36 109.1(3) . . ?
C34 C33 C30 111.6(3) . . ?
C35 C33 C30 110.4(2) . . ?
C36 C33 C30 108.7(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C32 126.6(3) . . ?
N3 C37 H37 116.7 . . ?
C32 C37 H37 116.7 . . ?
C39 C38 C43 121.3(3) . . ?
C39 C38 N3 117.8(3) . . ?
C43 C38 N3 120.8(3) . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C39 119.6(4) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.3(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C43 121.5(4) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C38 117.4(3) . . ?
C42 C43 C44 120.3(3) . . ?
C38 C43 C44 122.3(3) . . ?
C43 C44 C45 114.5(3) . . ?
C43 C44 H44A 108.6 . . ?
C45 C44 H44A 108.6 . . ?
C43 C44 H44B 108.6 . . ?
C45 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C46 C45 C44 113.6(3) . . ?
C46 C45 H45A 108.8 . . ?
C44 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C44 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C51 C46 C47 116.6(3) . . ?
C51 C46 C45 122.6(3) . . ?
C47 C46 C45 120.8(3) . . ?
C48 C47 C46 122.4(3) . . ?
C48 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C47 C48 C49 120.0(3) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 119.4(3) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C49 C50 C51 120.5(3) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C46 C51 C50 121.0(3) . . ?
C46 C51 N4 122.0(3) . . ?
C50 C51 N4 116.9(3) . . ?
N4 C52 C6 126.3(3) . . ?
N4 C52 H52 116.8 . . ?
C6 C52 H52 116.8 . . ?
C53 N5 Co1 165.8(3) . . ?
N5 C53 C54 179.2(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N6A C55A C56A 176.8(9) . . ?
C55A C56A H56A 109.5 . . ?
C55A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C55A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
N6B C55B C56B 170(2) . . ?
C55B C56B H56D 109.5 . . ?
C55B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C55B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
N7 C57 C58 177.9(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N8 C59 C60 178.9(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C11 N1 C12 117.0(3) . . ?
C11 N1 Zn1 123.0(2) . . ?
C12 N1 Zn1 118.60(19) . . ?
C26 N2 C25 118.5(3) . . ?
C37 N3 C38 115.9(2) . . ?
C37 N3 Co1 123.5(2) . . ?
C38 N3 Co1 120.52(18) . . ?
C52 N4 C51 116.2(2) . . ?
C52 N4 Co1 121.6(2) . . ?
C51 N4 Co1 121.11(18) . . ?
C1 O1 Zn1 127.44(18) . . ?
C1 O1 Co1 117.85(17) . . ?
Zn1 O1 Co1 103.93(8) . . ?
C27 O2 Co1 126.32(19) . . ?
O1 Zn1 N1 93.30(9) . . ?
O1 Zn1 Br2 117.30(6) . . ?
N1 Zn1 Br2 111.71(7) . . ?
O1 Zn1 Br1 98.93(6) . . ?
N1 Zn1 Br1 119.85(7) . . ?
Br2 Zn1 Br1 113.655(18) . . ?
O2 Co1 N3 90.50(9) . . ?
O2 Co1 N5 167.52(9) . . ?
N3 Co1 N5 98.47(10) . . ?
O2 Co1 N4 100.14(9) . . ?
N3 Co1 N4 107.92(9) . . ?
N5 Co1 N4 85.40(9) . . ?
O2 Co1 O1 83.79(8) . . ?
N3 Co1 O1 168.33(9) . . ?
N5 Co1 O1 85.80(9) . . ?
N4 Co1 O1 83.16(8) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N9 C61 C62 171(2) . . ?
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 O1 1.313(3) . ?
C1 C2 1.426(4) . ?
C1 C6 1.429(4) . ?
C2 C3 1.404(4) . ?
C2 C11 1.450(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 C7 1.534(4) . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 C52 1.457(4) . ?
C7 C10 1.522(5) . ?
C7 C9 1.528(4) . ?
C7 C8 1.537(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N1 1.298(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(4) . ?
C12 C17 1.398(4) . ?
C12 N1 1.445(4) . ?
C13 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.512(4) . ?
C18 C19 1.541(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.511(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.395(5) . ?
C20 C25 1.410(4) . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(5) . ?
C24 H24 0.9500 . ?
C25 N2 1.421(4) . ?
C26 N2 1.278(4) . ?
C26 C28 1.464(4) . ?
C26 H26 0.9500 . ?
C27 O2 1.305(3) . ?
C27 C32 1.415(4) . ?
C27 C28 1.424(4) . ?
C28 C29 1.391(4) . ?
C29 C30 1.405(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(4) . ?
C30 C33 1.539(4) . ?
C31 C32 1.411(4) . ?
C31 H31 0.9500 . ?
C32 C37 1.443(4) . ?
C33 C34 1.533(5) . ?
C33 C35 1.533(5) . ?
C33 C36 1.534(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N3 1.294(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.395(5) . ?
C38 C43 1.397(5) . ?
C38 N3 1.434(4) . ?
C39 C40 1.391(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.397(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.513(5) . ?
C44 C45 1.542(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.506(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C51 1.399(4) . ?
C46 C47 1.406(5) . ?
C47 C48 1.380(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.402(4) . ?
C50 H50 0.9500 . ?
C51 N4 1.441(4) . ?
C52 N4 1.285(4) . ?
C52 H52 0.9500 . ?
N5 C53 1.128(4) . ?
N5 Co1 2.108(3) . ?
C53 C54 1.455(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N6A C55A 1.223(8) . ?
C55A C56A 1.377(9) . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C55B N6B 1.189(15) . ?
C55B C56B 1.427(15) . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
N7 C57 1.171(6) . ?
C57 C58 1.414(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N8 C59 1.176(6) . ?
C59 C60 1.439(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
Br1 Zn1 2.3873(4) . ?
Br1 Co1 2.9383(5) . ?
Br2 Zn1 2.3412(5) . ?
N1 Zn1 2.015(3) . ?
N3 Co1 2.058(2) . ?
N4 Co1 2.126(2) . ?
O1 Zn1 1.9792(19) . ?
O1 Co1 2.133(2) . ?
O2 Co1 1.947(2) . ?
C62 C61 1.486(15) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C61 N9 1.184(14) . ?
