#------------------------------------------------------------------------------
#$Date: 2024-07-05 17:23:39 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/14/1571433.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_1571433
loop_
_publ_author_name
'Murphy, Jennifer N.'
'Kobti, Joy-Lynn'
'Dao, Michelle'
'Wear, Darcy'
'Okoko, Michael'
'Pandey, Siyaram'
'Vukotic, V. Nicholas'
_publ_section_title
;
 Therapeutic coordination polymers: tailoring drug release through
 metal-ligand interactions.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              7041
_journal_page_last               7050
_journal_paper_doi               10.1039/d4sc00732h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C44 H50 Cl4 Mg N6 O6'
_chemical_formula_sum            'C44 H50 Cl4 Mg N6 O6'
_chemical_formula_weight         925.01
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-25 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.489(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.50360(10)
_cell_length_b                   21.7792(3)
_cell_length_c                   12.8123(2)
_cell_measurement_reflns_used    12645
_cell_measurement_temperature    170
_cell_measurement_theta_max      78.6990
_cell_measurement_theta_min      4.0560
_cell_volume                     2250.38(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    191.08 286.08   1.00   21.30    --  -90.12 -59.25 110.08   95
  2  ω   -136.76 -25.76   1.00   25.00    -- -105.12  83.74 130.05  111
  3  ω   -136.76 -25.76   1.00   25.00    -- -105.12  83.74 -29.95  111
  4  ω    191.08 286.08   1.00   21.30    --  -90.12 -59.25  20.08   95
  5  ω    176.08 272.08   1.00   25.00    -- -105.12 -59.25-139.92   96
  6  ω      3.93  99.93   1.00   15.00    --   20.69  59.25 159.92   96
  7  ω    176.08 271.08   1.00   25.00    -- -105.12 -59.25 -59.92   95
  8  ω      3.93  99.93   1.00   15.00    --   20.69  59.25  69.92   96
  9  ω   -136.76 -25.76   1.00   25.00    -- -105.12  83.74-109.95  111
 10  ω    176.08 271.08   1.00   25.00    -- -105.12 -59.25 -19.92   95
 11  ω    -26.23  72.77   1.00   16.00    --   50.69 -83.74 -75.05   99
 12  ω   -136.76 -25.76   1.00   25.00    -- -105.12  83.74 -69.95  111
 13  ω   -136.76 -25.76   1.00   25.00    -- -105.12  83.74  90.05  111
 14  ω    -26.23  72.77   1.00   16.00    --   50.69 -83.74  29.95   99
 15  φ   -160.88 148.13   1.00   25.00 -25.56-105.12  31.50    --   309
 16  ω      3.93  99.93   1.00   15.00    --   20.69  59.25 -20.08   96
 17  ω   -136.76 -26.76   1.00   25.00    -- -105.12  83.74  50.05  110
 18  ω    191.08 286.08   1.00   21.30    --  -90.12 -59.25-159.92   95
 19  ω   -136.76 -25.76   1.00   25.00    -- -105.12  83.74-149.95  111
 20  ω    176.08 271.08   1.00   25.00    -- -105.12 -59.25 100.08   95
 21  ω    -26.23  72.77   1.00   16.00    --   50.69 -83.74 131.95   99
 22  ω    176.08 271.08   1.00   25.00    -- -105.12 -59.25  20.08   95
 23  ω   -136.76 -25.76   1.00   25.00    -- -105.12  83.74  10.05  111
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0297865000
_diffrn_orient_matrix_UB_12      0.0687946000
_diffrn_orient_matrix_UB_13      0.0267621000
_diffrn_orient_matrix_UB_21      0.1010983000
_diffrn_orient_matrix_UB_22      -0.0161324000
_diffrn_orient_matrix_UB_23      0.1194725000
_diffrn_orient_matrix_UB_31      0.1594282000
_diffrn_orient_matrix_UB_32      -0.0026933000
_diffrn_orient_matrix_UB_33      -0.0327142000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45917
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.232
_diffrn_reflns_theta_min         4.060
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.970
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4132
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0489P)²+0.7698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3539
_reflns_number_total             4132
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc00732h4.cif
_cod_data_source_block           cu_jnm106
_cod_depositor_comments
'Adding full bibliography for 1571426--1571436.cif.'
_cod_database_code               1571433
_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   0.756
_shelx_estimated_absorpt_t_min   0.588
_reflns_odcompleteness_completeness 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     78.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-H3
 0.87 with sigma of 0.01
 C21-H3
 1.905966 with sigma of 0.02
 Mg1-H3
 2.667649 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C21 \\sim C22: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.247
_oxdiff_exptl_absorpt_empirical_full_min 0.757
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
Cl1 Cl 0.68931(6) 0.26575(2) 0.30135(4) 0.03570(14) Uani 1 1 d . . . . .
Cl2 Cl 0.56397(6) 0.35472(2) 0.66174(4) 0.04050(14) Uani 1 1 d . . . . .
Mg1 Mg 0.500000 0.500000 0.000000 0.01688(17) Uani 1 2 d DS T P . .
O1 O 0.42705(14) 0.49107(5) 0.13754(9) 0.0220(3) Uani 1 1 d . . . . .
O2 O 0.58467(16) 0.41506(6) 0.23239(10) 0.0299(3) Uani 1 1 d . . . . .
O3 O 0.37723(15) 0.58394(5) -0.03644(10) 0.0235(3) Uani 1 1 d D . . . .
H3 H 0.371(2) 0.5950(8) -0.1040(10) 0.035 Uiso 1 1 d DR . . . .
N1 N 0.72239(17) 0.54917(6) 0.10000(11) 0.0216(3) Uani 1 1 d . . . . .
N2 N 0.88896(17) 0.59794(6) 0.24381(11) 0.0215(3) Uani 1 1 d . . . . .
N3 N 0.55219(17) 0.35790(6) 0.42449(12) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.4819(2) 0.45811(7) 0.22158(13) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.4185(2) 0.47101(7) 0.31824(14) 0.0231(4) Uani 1 1 d . . . . .
H2A H 0.514290 0.476683 0.385718 0.028 Uiso 1 1 calc R . . . .
H2B H 0.354157 0.509729 0.304240 0.028 Uiso 1 1 calc R . . . .
C3 C 0.3101(2) 0.41985(7) 0.33708(13) 0.0198(3) Uani 1 1 d . . . . .
C4 C 0.1384(2) 0.42563(8) 0.29880(14) 0.0256(4) Uani 1 1 d . . . . .
H4 H 0.090429 0.461016 0.257581 0.031 Uiso 1 1 calc R . . . .
C5 C 0.0352(2) 0.38099(9) 0.31930(15) 0.0288(4) Uani 1 1 d . . . . .
H5 H -0.081811 0.385430 0.291149 0.035 Uiso 1 1 calc R . . . .
C6 C 0.1045(2) 0.33024(9) 0.38086(15) 0.0274(4) Uani 1 1 d . . . . .
H6 H 0.035079 0.300240 0.397689 0.033 Uiso 1 1 calc R . . . .
C7 C 0.2758(2) 0.32275(8) 0.41849(14) 0.0232(4) Uani 1 1 d . . . . .
H7 H 0.322633 0.287653 0.461057 0.028 Uiso 1 1 calc R . . . .
C8 C 0.3790(2) 0.36618(7) 0.39433(13) 0.0189(3) Uani 1 1 d . . . . .
C9 C 0.6295(2) 0.30622(7) 0.48477(14) 0.0223(4) Uani 1 1 d . . . . .
C10 C 0.6432(2) 0.29862(8) 0.59567(15) 0.0285(4) Uani 1 1 d . . . . .
C11 C 0.7227(3) 0.24844(10) 0.65687(18) 0.0391(5) Uani 1 1 d . . . . .
H11 H 0.727318 0.244105 0.731563 0.047 Uiso 1 1 calc R . . . .
C12 C 0.7951(3) 0.20486(9) 0.6082(2) 0.0426(5) Uani 1 1 d . . . . .
H12 H 0.850245 0.170586 0.649768 0.051 Uiso 1 1 calc R . . . .
C13 C 0.7875(2) 0.21094(9) 0.49976(19) 0.0366(5) Uani 1 1 d . . . . .
H13 H 0.838917 0.181398 0.466674 0.044 Uiso 1 1 calc R . . . .
C14 C 0.7040(2) 0.26064(8) 0.43918(16) 0.0270(4) Uani 1 1 d . . . . .
C15 C 0.7387(2) 0.57284(8) 0.19748(14) 0.0225(4) Uani 1 1 d . . . . .
H15 H 0.653947 0.572225 0.231124 0.027 Uiso 1 1 calc R . . . .
C16 C 0.8717(2) 0.56014(8) 0.08280(14) 0.0250(4) Uani 1 1 d . . . . .
H16 H 0.898100 0.548664 0.018765 0.030 Uiso 1 1 calc R . . . .
C17 C 0.9755(2) 0.58979(8) 0.17094(15) 0.0259(4) Uani 1 1 d . . . . .
H17 H 1.086131 0.602405 0.180328 0.031 Uiso 1 1 calc R . . . .
C18 C 0.9535(2) 0.62303(8) 0.35573(14) 0.0272(4) Uani 1 1 d . . . . .
H18A H 0.859715 0.637379 0.379455 0.033 Uiso 1 1 calc R . . . .
H18B H 1.024931 0.658882 0.355392 0.033 Uiso 1 1 calc R . . . .
C19 C 1.0529(2) 0.57578(8) 0.43736(14) 0.0260(4) Uani 1 1 d . . . . .
H19A H 1.107375 0.596437 0.508518 0.031 Uiso 1 1 calc R . . . .
H19B H 1.141255 0.559309 0.410169 0.031 Uiso 1 1 calc R . . . .
C20 C 0.9495(2) 0.52235(8) 0.45677(14) 0.0248(4) Uani 1 1 d . . . . .
H20A H 0.857601 0.538742 0.480428 0.030 Uiso 1 1 calc R . . . .
H20B H 0.900113 0.500056 0.386640 0.030 Uiso 1 1 calc R . . . .
C21 C 0.2234(2) 0.59950(8) -0.02127(16) 0.0290(4) Uani 1 1 d D U . . .
H21A H 0.217585 0.580328 0.047462 0.035 Uiso 1 1 calc R . . . .
H21B H 0.131555 0.582714 -0.083170 0.035 Uiso 1 1 calc R . . . .
C22 C 0.2020(3) 0.66730(10) -0.0151(2) 0.0490(6) Uani 1 1 d . U . . .
H22A H 0.200009 0.686149 -0.084994 0.073 Uiso 1 1 calc GR . . . .
H22B H 0.294481 0.684278 0.044687 0.073 Uiso 1 1 calc GR . . . .
H22C H 0.097435 0.675965 -0.001069 0.073 Uiso 1 1 calc GR . . . .
H3A H 0.595(3) 0.3685(10) 0.3712(18) 0.031(5) Uiso 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O1 180.0 . 3_665 ?
O1 Mg1 O3 89.48(5) 3_665 . ?
O1 Mg1 O3 90.52(5) . . ?
O1 Mg1 O3 90.52(5) 3_665 3_665 ?
O1 Mg1 O3 89.48(5) . 3_665 ?
O1 Mg1 N1 90.91(5) 3_665 . ?
O1 Mg1 N1 89.09(5) . . ?
O1 Mg1 N1 90.91(5) . 3_665 ?
O1 Mg1 N1 89.09(5) 3_665 3_665 ?
O3 Mg1 O3 180.0 3_665 . ?
O3 Mg1 N1 91.12(5) 3_665 . ?
O3 Mg1 N1 91.12(5) . 3_665 ?
O3 Mg1 N1 88.88(5) . . ?
O3 Mg1 N1 88.88(5) 3_665 3_665 ?
N1 Mg1 N1 180.0 . 3_665 ?
C1 O1 Mg1 131.24(11) . . ?
Mg1 O3 H3 109.2(10) . . ?
C21 O3 Mg1 126.54(10) . . ?
C21 O3 H3 107.3(10) . . ?
C15 N1 Mg1 123.78(11) . . ?
C15 N1 C16 104.99(14) . . ?
C16 N1 Mg1 131.17(11) . . ?
C15 N2 C17 106.70(14) . . ?
C15 N2 C18 126.29(15) . . ?
C17 N2 C18 126.70(14) . . ?
C8 N3 H3A 113.6(13) . . ?
C9 N3 C8 121.26(14) . . ?
C9 N3 H3A 112.9(13) . . ?
O1 C1 O2 125.21(15) . . ?
O1 C1 C2 117.43(14) . . ?
O2 C1 C2 117.36(14) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.58(13) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C4 C3 C2 120.09(15) . . ?
C4 C3 C8 118.47(15) . . ?
C8 C3 C2 121.43(15) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.68(16) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.28(16) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.22(16) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.56(16) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 N3 118.40(14) . . ?
C7 C8 N3 122.00(15) . . ?
C7 C8 C3 119.60(15) . . ?
C10 C9 N3 121.82(16) . . ?
C10 C9 C14 115.90(16) . . ?
C14 C9 N3 122.21(16) . . ?
C9 C10 Cl2 119.42(14) . . ?
C11 C10 Cl2 118.17(16) . . ?
C11 C10 C9 122.39(19) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.27(18) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 Cl1 118.88(13) . . ?
C13 C14 Cl1 118.58(16) . . ?
C13 C14 C9 122.53(18) . . ?
N1 C15 N2 112.20(15) . . ?
N1 C15 H15 123.9 . . ?
N2 C15 H15 123.9 . . ?
N1 C16 H16 125.1 . . ?
C17 C16 N1 109.83(15) . . ?
C17 C16 H16 125.1 . . ?
N2 C17 H17 126.9 . . ?
C16 C17 N2 106.27(15) . . ?
C16 C17 H17 126.9 . . ?
N2 C18 H18A 109.2 . . ?
N2 C18 H18B 109.2 . . ?
N2 C18 C19 111.98(14) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C18 C19 C20 113.90(14) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C20 C20 C19 112.67(18) 3_766 . ?
C20 C20 H20A 109.1 3_766 . ?
C20 C20 H20B 109.1 3_766 . ?
H20A C20 H20B 107.8 . . ?
O3 C21 H21A 109.2 . . ?
O3 C21 H21B 109.2 . . ?
O3 C21 C22 112.07(16) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C14 1.734(2) . ?
Cl2 C10 1.739(2) . ?
Mg1 O1 2.0546(11) . ?
Mg1 O1 2.0547(11) 3_665 ?
Mg1 O3 2.0834(11) 3_665 ?
Mg1 O3 2.0834(11) . ?
Mg1 N1 2.1972(14) 3_665 ?
Mg1 N1 2.1972(14) . ?
O1 C1 1.254(2) . ?
O2 C1 1.259(2) . ?
O3 H3 0.884(9) . ?
O3 C21 1.423(2) . ?
N1 C15 1.317(2) . ?
N1 C16 1.377(2) . ?
N2 C15 1.343(2) . ?
N2 C17 1.372(2) . ?
N2 C18 1.469(2) . ?
N3 C8 1.411(2) . ?
N3 C9 1.405(2) . ?
N3 H3A 0.90(2) . ?
C1 C2 1.525(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.513(2) . ?
C3 C4 1.391(2) . ?
C3 C8 1.405(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(2) . ?
C9 C10 1.398(3) . ?
C9 C14 1.401(3) . ?
C10 C11 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.356(3) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.519(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.526(2) . ?
C20 C20 1.519(3) 3_766 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.493(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
